TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4894   -3.3822    0.0000 H   0  3
    8.9894   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16539

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
Procaine hydrochloride

> <ctcr_id>
3911

> <supplier_cmpd_id>
T0802

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)c1ccc(N)cc1

> <pd_targets>
{ALD,NFO,BLM,NPSR1,CYP2D6,CHRM1,TSHR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,RYR2,RYR1,GRIN3A,HTR3A,SLC6A3,CHRNA2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,PLA2G
4A,ASPG,MAOA,MAOB,DNMT1,DNMT3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","E
lectrochemical transporter",Oxidoreductase,Writer,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Ryanodi
ne receptor","Ionotropic glutamate receptor","5HT3 receptor","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","DNA methyltransferase","Methyl-lysine/arginine binding protein","S
hort peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamine receptor","Glycohormone receptor","NMDA receptor","SLC06 neurotransmitter transporter family","Nicotinic acetylcholine rec
eptor alpha subunit","PWWP domain","Neuropeptide receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Ligand-gated ion channels","SLC superfamily of solute carriers","Glyceropho
spholipid turnover","3.1.1.- Carboxylic Ester Hydrolases","2.1.1.- Methyltransferases","Neuropeptide S receptor","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycopr
otein hormone receptors","Ryanodine receptors","Voltage-gated sodium channels","Ionotropic glutamate receptors","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family","Nicotinic acety
lcholine receptors","Phospholipase A<sub>2</sub>","Monoamine transporter subfamily"}

> <pathway_reactome>
{"DNA Repair",Disease,Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology","Neuronal System","Metabolism of proteins","DNA Double-Strand Break Repair","Infectious disease","Bi
ological oxidations","Signaling by GPCR","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of amino acids 
and derivatives","Post-translational protein modification","Homology Directed Repair","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Ion homeostasis","Axon gu
idance","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","GPCR downstream signalling","Aspartate and asparagine metabolism",SUMOylation,"HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","L1CAM intera
ctions","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Acetylcholine binding and downstream events","G alpha (i) signalling e
vents","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding r
eceptors","Interaction between L1 and Ankyrins","Assembly and cell surface presentation of NMDA receptors","Postsynaptic nicotinic acetylcholine receptors","Opioid Signalling","SUMOylation of DNA meth
ylation proteins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Highly calcium permeab
le postsynaptic nicotinic acetylcholine receptors","G-protein mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","PLC beta mediated events","Ca-dependent events","phosp
ho-PLA2 pathway"}

> <broad_targets>
{CHRNA2,GRIN3A,HTR3A,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,MAOA,MAOB,RYR1,RYR2,SCN10A,SLC6A3}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{"PROCAINE HYDROCHLORIDE",51-05-8,51058,"Procaine Hcl","2-(diethylamino)ethyl 4-aminobenzoate hydrochloride","2(diethylamino)ethyl 4aminobenzoate hydrochloride","Procaine (hydrochloride)",Allocaine,Sc
urocaine,"Novocaine hydrochloride",UNII-95URV01IDQ,UNII95URV01IDQ,"Benzoic acid",4-amino-,4amino,"2-(diethylamino)ethyl est","2(diethylamino)ethyl est",T0029,SAM002554920,1500504,Prestw-41,Procaine,CP
D000718771,"Procaine hydrochloride"}

> <pdid>
PD010059

> <targets>
{DNA/RNA Synthesis,Histone Demethylase}

> <classes>
{anesthetic (local),Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5795,15939510,43833393,16057736,45489743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5586   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16540

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
1588

> <supplier_cmpd_id>
T2558

> <smiles>
Nc1nc(Cl)nc2n(cnc12)C3CC(O)C(CO)O3

> <pd_targets>
{NR5A1,ADORA2A,ADORA1,LMNA,RXFP1,RORC,HTT,TP53,RRM1,RRM2,RRM2B,POLA1,POLE,POLE2,POLE3,POLE4,PNP,HSF1,ADCY5}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,Tran
sferase,"Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 5
 group A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 5 group A member
 1","Adenosine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3",Lyase}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","1.17.4.1 Ribonucleoside-diphosphate reductases","2.4.2.1 Purine-nucleoside phosphorylase","5A. Fushi tarazu F1-like recept
ors","Adenosine receptors","Relaxin family peptide receptors","1F. Retinoic acid-related orphans","Cyclic nucleotide turnover/signalling","Adenylyl cyclases (ACs)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Signal Transduction","Cell Cycle","Gene expression (Transcription)",Metabolism,"Cellular responses to external stimuli","Post-translational protein modification","In
fectious disease","Signaling by GPCR",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of nucleotides","Cellular responses to stress",SUMOylation,"Leishmania infection","
GPCR ligand binding","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Interconversion of nucleotide di- and triphosphates","Mitotic G1 phase and G1/S transition","Nucleobase ca
tabolism","Cellular response to heat stress","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphas
e","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Purine catabolism","HS
F1-dependent transactivation","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase",
"RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes"
,"E2F mediated regulation of DNA replication","Activation of the pre-replicative complex","Attenuation phase","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclea
r Envelope (NE) Reassembly","Stabilization of p53","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiqui
tin ligase COP1","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Ac
tivation of GABAB receptors","Adenylate cyclase inhibitory pathway"}

> <broad_targets>
{ADA,PNP,POLA1,POLE,POLE2,POLE3,POLE4,RRM1,RRM2,RRM2B}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{CHEMBL17639,NSC105014,Leustat,5542-92-7,5542927,2CdA,SMR000857123,NCGC00018167-03,NCGC0001816703,S1199,"Cladribine Impurity D",2-Chloro-2-deoxyadenosine,2Chloro2deoxyadenosine,cid_1546,cid1546,cid-15
46,"cid 1546",NCIOpen2_007300,NCIOpen2007300,NCIOpen2-007300,"NCIOpen2 007300",NCIOpen2_007340,NCIOpen2007340,NCIOpen2-007340,"NCIOpen2 007340",MLS001332517,MLS001332518,SCHEMBL1820786,DTXSID50274315,
HMS2230B17,HMS337,105014,"NSC 105014
NSC 105014",Cladribine}

> <pdid>
PD003181

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{1546}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.8170   -4.7955    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.8100   -0.4996    0.0000 C   0  0
   -3.2620   -0.8758    0.0000 C   0  0
   -3.6623   -2.3214    0.0000 C   0  0
   -5.1144   -2.6975    0.0000 O   0  0
   -2.6105   -3.3908    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
    0.0836   -3.8671    0.0000 O   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  2  0
 21  6  1  0
 21 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16541

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Galanthamine HBr

> <ctcr_id>
4336

> <supplier_cmpd_id>
T0086

> <smiles>
COc1ccc2CN(C)CCC34C=CC(O)CC3Oc1c24

> <pd_targets>
{ACHE,BCHE,ALDH1A1,LMNA,CHRNA7}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel",Hydrolase,Oxidoreductase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Metabolism of lipids","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Phospholipid metabolism","Phase I - Functionalization of comp
ounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Glycerophospholipid biosynthesis","Ethanol oxidation","Mitotic Metaphase and Anaphase","Acetylcholine binding and do
wnstream events","Synthesis of PC","Mitotic Anaphase","Postsynaptic nicotinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine
 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACHE,BCHE,CHRNA1,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB1,CHRNB2,CHRNB3,CHRNB4,CHRND,CHRNE,CHRNG}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{Epigalanthamin,MLS000766281,LSM-1597,LSM1597,NSC100058,Epi-Galantamine,EpiGalantamine,epigalanthamine,Ent-Galantamine,EntGalantamine,"Galanthamine #",Dihydrogalantamine,NSC-100058,"Galanthamine,(3.al
pha.-","Galanthamine,(3.alpha.","Galantamine; HSDB 7361",Oprea1_097473,Oprea1097473,Oprea1-097473,"Oprea1 097473",Oprea1_098077,Oprea1098077,Oprea1-098077,"Oprea1 098077",SCHEMBL220427,T0086,"NSC 1000
58","Galanthamine HBr",Jilkon}

> <pdid>
PD001452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 25  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0  1  0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  1  0  0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 10  1  1
 11 12  1  0
 12  3  1  6
 12 13  1  0
 13  1  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  1
 15 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16542

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
Lycorine

> <ctcr_id>
11988

> <supplier_cmpd_id>
T3324

> <smiles>
C1CN2Cc3cc4c(cc3[C@H]3[C@H]2C1=C[C@@H]([C@H]3O)O)OCO4

> <pd_targets>
{AMPC,PAX8,RORC,ALOX15,KDM4E,TDP1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,"Transcription factor","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration
","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{lycorine,Amarylline,Galanthidine,476-28-8,476288,Narcissine,Licorine,"Lycorine hydrochloride",(-)-Lycorine,()Lycorine,UNII-I9Q105R5BU,UNIII9Q105R5BU,2188-68-3,2188683,NSC401360,NSC683873,CHEBI:6601,C
HEMBL400092,I9Q105R5BU,GNF-PF-4974,GNFPF4974,"Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-","Lycoran1alpha,2betadiol, 3,3alphadidehydro",T3324,Lycorine}

> <pdid>
PD052913

> <targets>
{"peptidyl transferase center (PTC)",AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72378}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16543

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
Nicotine

> <ctcr_id>
7026

> <supplier_cmpd_id>
T2892

> <smiles>
CN1CCC[C@H]1c2cccnc2

> <pd_targets>
{CHRNA4,CHRNB2,CHRNA7,CHRNA3,CHRNB4,CHRNA10,CHRNA2,CHRNA5,CHRNA6,CHRNA9,CHRNB3,MAPT,NACHRBETA2,CHRNA1,ALDH1A1,CHRNB1,CHRND,CHRNG,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,CHRNE,NACHR
ALPHA5,TRPA1,CYP2A6,IMPA1,CYP2A13,KCND3,BLM,KDM4E,SLC22A2,SLC22A1,CYP19A1,CHAT}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Voltage-gated io
n channel","Cytochrome P450",Hydrolase,Eraser,"Electrochemical transporter",Transferase,"Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","5HT3 receptor","Transient receptor
 potential channel","Cytochrome P450 family 2","Potassium channels","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 19","Nicotinic acetylcholine receptor alpha subuni
t","Nicotinic acetylcholine receptor beta subunit","Monoamine receptor","Cytochrome P450 family 2A","Voltage-gated potassium channel","Jumonji domain-containing","SLC22 family of organic cation and an
ion transporters","Cytochrome P450 family 19A","Acetylcholine receptor","Cytochrome P450 2A6","Cytochrome P450 19A1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Voltage-gated ion channels","Cytochrome P450","Inositol phosphate turnover","Chromatin modifying enzymes","SLC superfamily of solute c
arriers","Acetylcholine turnover","Nicotinic acetylcholine receptors","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","Inositol monophosphatase","Potassium channels","1
.14.11.- Histone demethylases","SLC22 family of organic cation and anion transporters",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated potassium channels","Organic cation transporters (OCT
)"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transport of small molecules","Muscle contraction","DNA Repair","Transmission across Chemical Synapses","Biological oxidations","Ion channel transport","Inositol phospha
te metabolism","Cardiac conduction","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Ph
ase I - Functionalization of compounds","Stimuli-sensing channels","Synthesis of IP2",IP,"and Ins in the cytosol","Phase 1 - inactivation of fast Na+ channels","Homology Directed Repair","Transport of
 bile salts and organic acids","metal ions and amine compounds","Phospholipid metabolism","Acetylcholine binding and downstream events","Activation of NMDA receptors and postsynaptic events","Ethanol 
oxidation","TRP channels","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Glyc
erophospholipid biosynthesis","Postsynaptic nicotinic acetylcholine receptors","Post NMDA receptor activation events",Xenobiotics,"HDR through Homologous Recombination (HRR)","Organic cation transport
","Endogenous sterols","Synthesis of PC","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Homologous DNA Pairing 
and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHAT,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,CYP19A1,TBXAS1,TRPA1}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{nicotine,L-Nicotine,LNicotine,54-11-5,54115,(-)-Nicotine,()Nicotine,(S)-Nicotine,(S)Nicotine,(S)-3-(1-methylpyrrolidin-2-yl)pyridine,(S)3(1methylpyrrolidin2yl)pyridine,Habitrol,3-((2S)-1-methylpyrrol
idin-2-yl)pyridine,3((2S)1methylpyrrolidin2yl)pyridine,(S)-(-)-Nicotine,(S)()Nicotine,Nicoderm,Nicotrol,Fumetobac,"Nicotine polacrilex","Flux MAAG","Ortho N-4 dust","Ortho N4 dust",O,T2892,SAM00256422
4,Nicotine,CPD000059074}

> <pdid>
PD003076

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{89594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  7  1  0
 20 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16544

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Imperatorin

> <ctcr_id>
3461

> <supplier_cmpd_id>
T2845

> <smiles>
CC(C)=CCOc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{GAA,BACE1,ALD,CYP3A4,ALDH1A1,CYP1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,Protease,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Aspartic protease","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","A
spartic protease AA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1B","ABCB subfamily","Aspartic protease A1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,Transporters,"3.2.1.- Glycosidases","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","AA: Aspartic (A) Peptidases","CYP3 family","CYP1 family","ABCB su
bfamily","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Metabolism of proteins",Metabolism,"Diseases of metabolism","Amyloid fiber formation","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Diseases of carbohyd
rate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Glycogen storage diseases","Biosynthesis of 
DHA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Endogenous sterols","Biosynthesis of maresin-l
ike SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IMPERATORIN,482-44-0,482440,Ammidin,Marmelosin,Pentosalen,8-Isoamylenoxypsoralen,8Isoamylenoxypsoralen,8-Isopentenyloxypsoralene,8Isopentenyloxypsoralene,Marmelide,"NSC 402949","9-(3-methylbut-2-enox
y)furo(3,2-g)chromen-7-one","9(3methylbut2enoxy)furo(3,2g)chromen7one","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-","7HFuro(3,2g)(1)benzopyran7one, 9((3methyl2butenyl)oxy)",UNII,T
2845,102076,Imperatorin}

> <pdid>
PD013745

> <targets>
{AChE,TRP Channel}

> <classes>
{anticonvulsant,antiinflammatory,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{10212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    8.6252   -3.4275    0.0000 C   0  0
    7.1475   -3.6853    0.0000 C   0  0
    6.6325   -5.0941    0.0000 C   0  0
    6.1841   -2.5345    0.0000 N   0  0
    4.7057   -2.7925    0.0000 C   0  0
    3.7423   -1.6417    0.0000 C   0  0
    2.2638   -1.8997    0.0000 C   0  0
    2.7882   -0.4624    0.0000 C   0  0
    1.8245    0.6871    0.0000 N   0  0
    4.2654   -0.2022    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.7512   -3.3104    0.0000 C   0  0
    0.2741   -3.5716    0.0000 C   0  0
   -0.2382   -4.9814    0.0000 C   0  0
    0.7266   -6.1300    0.0000 C   0  0
    2.2037   -5.8687    0.0000 C   0  0
    2.7160   -4.4589    0.0000 N   0  0
    6.6966   -1.1239    0.0000 C   0  0
    5.7325    0.0252    0.0000 C   0  0
    8.1737   -0.8630    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16545

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Disopyramide

> <ctcr_id>
3230

> <supplier_cmpd_id>
T1320

> <smiles>
CC(C)N(CCC(C(N)=O)(c1ccccc1)c2ccccn2)C(C)C

> <pd_targets>
{BLM,KCNH2,THRB,PMP22,NS1,SLC22A1,SLC22A2,SLC47A1,SCN5A,CHRM1,CHRM2,CHRM3,KCND2,KCND3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor","Unclassified protein",Transporter,"Membrane receptor","Voltage-gated ion channel","Nuclear receptor","Electrochemical transporter","Family A G protein-cou
pled receptor","Potassium channels","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated 
potassium channel","Nuclear hormone receptor subfamily 1 group A","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Monoamine recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","SLC superfamily of solute carriers","G protein-coupled receptors","Potassium channels","1A. Thyroid hor
mone receptors","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Voltage-gated sodium channels","Acetylcholine receptors (muscarini
c)","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"DNA Repair","Muscle contraction","Metabolism of proteins","Developmental Biology","Transport of small molecules","Signal Transduction","DNA Double-Strand Break Repair","Cardiac conduction","Post-tra
nslational protein modification","Nervous system development","SLC-mediated transmembrane transport","Signaling by GPCR","Homology Directed Repair","Phase 3 - rapid repolarisation",SUMOylation,"EGR2 a
nd SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic acids","metal ions and amine compounds","Axon guidance","GPCR ligand binding","Phase 1 - inactivation of 
fast Na+ channels","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins","Organic cation/anion/zwitterion transport","L1CAM interact
ions","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","SUMOylation of intracellular receptors","Organic cation transport","Interaction between L1 and Ankyrins","Ami
ne ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,KCND2,KCND3,KCNH2,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{disopyramide,Prestwick_681,Prestwick681,Prestwick-681,"Prestwick 681","EINECS 223-110-2","EINECS 2231102",Lispine|||Ritmilen,"Norpace (Salt/Mix)",Spectrum_001008,Spectrum001008,Spectrum-001008,"Spect
rum 001008",Prestwick0_000266,Prestwick0000266,Prestwick0-000266,"Prestwick0 000266",Prestwick1_000266,Prestwick1000266,Prestwick1-000266,"Prestwick1 000266",Prestwick2_000266,Prestwick2000266,Prestwi
ck2-000266,"Prestwick2 000266",Prestwick3_000266,Prestwick3000266,Prestwick3-000266,"Prestwick3 000266",Spectrum2_001033,Spectrum2001033,Spectrum2-001033,"Spectrum2 001033",Spectrum3_000404,Spectrum30
00404,Spectrum3-000404,"Spectrum3 000404",Spectrum4_000524,Spectrum4000524,Spectrum4-000524,"Spectrum4 000524",Spectrum5_000943,Spectrum5000943,Spectrum5-000943,"Spectrum5 000943",T1320,Prestw-266,Dis
opyramide}

> <pdid>
PD002749

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16546

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Isoimperatorin

> <ctcr_id>
11989

> <supplier_cmpd_id>
T2846

> <smiles>
CC(=CCOc1c2ccc(=O)oc2cc2c1cco2)C

> <pd_targets>
{CYP1B1,BCHE,ACHE,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Hydrolase,Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Phospholipid metabolism","M Phase","Cytochrome P450 - arranged by substrate 
type","Glycerophospholipid biosynthesis","Ethanol oxidation","Mitotic Metaphase and Anaphase","Endogenous sterols","Synthesis of PC","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoimperatorin,482-45-1,482451,Iso-imperatorin,"4-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one","4(3methylbut2enoxy)furo(3,2g)chromen7one",4-PRENYLOXYPSORALEN,4PRENYLOXYPSORALEN,UNII-0ZMV066080,UNII
0ZMV066080,"4-((3-methylbut-2-en-1-yl)oxy)-7h-furo(3,2-g)chromen-7-one","4((3methylbut2en1yl)oxy)7hfuro(3,2g)chromen7one",CHEMBL448060,CHEBI:66071,0ZMV066080,4-((3-methylbut-,4((3methylbut,T2846}

> <pdid>
PD043881

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{68081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Br  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
M  CHG  2   1  -1  12   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16547

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Mestinon

> <ctcr_id>
2588

> <supplier_cmpd_id>
T0780

> <smiles>
[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1

> <pd_targets>
{BCHE,ACHE,TSHR,CHRM1,IMPA1,GLA,NFO,RORC,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Peptide receptor (family A GPCR)","Small molecule recepto
r (family A GPCR)","Nuclear hormone receptor subfamily 1","Glycohormone receptor","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor
 subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","G protein-coupled receptors","Inositol phosphate turnover","Nuclear hormone receptors","Glycoprotein hormone receptors","Acetylcholine receptors (muscarini
c)","Inositol monophosphatase","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","Infectious disease","Signaling by GPCR","Inositol phosphate metabolism","RNA Polymerase
 II Transcription",Mitotic,"Phospholipid metabolism","Leishmania infection","GPCR ligand binding","Synthesis of IP2",IP,"and Ins in the cytosol","Sphingolipid metabolism","Generic Transcription Pathwa
y","M Phase","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","Transcriptional regulation by RUNX3","M
itotic Metaphase and Anaphase","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migrati
on","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"cholinesterase inhibitor"}

> <synonyms>
{Kalimin,Kalymin,Mestinon,Regonal,"Mestinon bromide","Ro 1-5130","Ro 15130","3-(Dimethylcarbamyloxy)-1-methylpyridinium bromide","3(Dimethylcarbamyloxy)1methylpyridinium bromide","1-Methyl-3-hydroxypy
ridinium bromide dimethylcarbamate","1Methyl3hydroxypyridinium bromide dimethylcarbamate","3-Hydroxy-1-methylpyridinium bromide dimethylcarbamate","3Hydroxy1methylpyridinium bromide dimethylcarbamate"
,Dimethylca,S1608,SAM002564227,1503240,"Pyridostigmine Bromide",CPD000058605,"PYRIDOSTIGMINE BROMIDE"}

> <pdid>
PD010140

> <targets>
{Others}

> <classes>
{cholinergic,"Neuronal Signaling"}

> <pubchem_cids>
{91696191,7550}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
    0.9343    2.4890    0.0000 O   0  0
    0.0578    1.2718    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0  1  0  0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.1581   -1.7535    0.0000 C   0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16548

> <plate>
PLATE 001

> <well>
A12

> <supplier_cmpd_name>
Cytisine

> <ctcr_id>
5379

> <supplier_cmpd_id>
T0479

> <smiles>
O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12

> <pd_targets>
{NACHRALPHA5,CHRNA1,MAPT,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA7,CYP3A4,CHRNA10,CHRNA2,CHRNA5,CHRNA6,CHRNA9,CHRNB3,CHRNB1,CHRND,CHRNG,CYP1A2,LMNA}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Cytochrome P450","Nicotinic acetylcholine receptor","Cytochrome P450 family 3","Cytochrome P450 fami
ly 1","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nicotinic acetylcholine receptor delta subunit","Nicotinic acetylcholine receptor beta s
ubunit","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Cytochrome P450","Nicotinic acetylcholine receptors","CYP3 family","CYP1 family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmissi
on","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","M Phase","Acetylcholine binding and downstream events","Activation of NMDA receptors and pos
tsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Postsynaptic nicotinic acetylcholine receptors","Post NMDA recepto
r activation events","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Highly sodium permeable postsynaptic acetylcholine nicotinic receptors","Nuclear Envelope (NE) Reasse
mbly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6,CHRNA7,CHRNB2,CHRNB4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"HSDB 3560",CYTISINE,485-35-8,485358,Baptitoxine,Sophorine,Laburnin,Cytisinicline,Baptitoxin,Cytiton,Tabex,Ulexin,(-)-Cytisine,()Cytisine,Citizin,Cytitone,Tsitizin,Ulexine,Cystisine,Cytizin,Tabax,Cyt
isin,"Cytisine (-)","Cytisine ()",UNII-53S5U404NU,UNII53S5U404NU,"6039 Sopharma",CHEBI:405,NSC407282,"NSC 407282"}

> <pdid>
PD000761

> <targets>
{nAChR}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{10235}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16549

> <plate>
PLATE 001

> <well>
A13

> <supplier_cmpd_name>
L-Hyoscyamine

> <ctcr_id>
2596

> <supplier_cmpd_id>
T0962

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CFTR,CHRM3,CHRM2,GPM3,CHRM4,CHRM1,CHRM5,MAPT,ACHE,ADRA2A,NACHRALPHA5,ADRA1D,HTR2C,SLC22A1,GLRA1,AMPC,LMNA,KDM4E,BLM,POLB}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other ion channel","Family A G protein-coupled receptor","Chloride channel","Small molecule receptor (family A GPCR)","Cystic fibrosis transmembrane conductance reg
ulator","Monoamine receptor","Acetylcholine receptor","Other cytosolic protein",Enzyme,Transporter,Hydrolase,"Ligand-gated ion channel","Electrochemical transporter","Nicotinic acetylcholine receptor"
,"SLC superfamily of solute carriers","Glycine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor","Other nuclear protein","Epigenetic regulato
r",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other ion channels","G protein-coupled receptors","Chloride channels","Acetylcholine receptors (muscarinic)",CFTR,Enzymes,Transporters,"Acetylcholine turnover","SLC superfam
ily of solute carriers","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC22 family of organic cation and anion transporters","Glycine receptors","Organic cation transporte
rs (OCT)","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Autophagy,"Signal Transduction",Macroautophagy,"Signaling by GPCR","Selective autophagy","GPCR ligand binding",Aggrephagy,"Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Musc
arinic acetylcholine receptors","Neuronal System",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Neuro
transmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Synthesis of PC","Organic cation transport","Activation of AMPK
 downstream of NMDARs",Adrenoceptors,"Serotonin receptors","Cell Cycle","DNA Repair",Mitotic,"DNA Double-Strand Break Repair","Base Excision Repair","M Phase","Homology Directed Repair","Resolution of
 Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand E
xchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{L-Hyoscyamine,LHyoscyamine,51-55-8,51558,hyoscyamine,"Daturine (sulfate)",101-31-5,101315,"L-Hyoscyamine (sulfate)","LHyoscyamine (sulfate)","Tropine tropate;DL-Hyoscyamine","Tropine tropate;DLHyoscy
amine","(8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate","(8methyl8azabicyclo(3.2.1)octan3yl) 3hydroxy2phenylpropanoate",1.alpha.H,"5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropat","
5.alpha.HTropan3.alpha.ol (.+/.)tropat",S4014,Hyoscyamine}

> <pdid>
PD002296

> <targets>
{AChR,mAChR}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{3661}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16550

> <plate>
PLATE 001

> <well>
A14

> <supplier_cmpd_name>
(-)-Cotinine

> <ctcr_id>
61

> <supplier_cmpd_id>
T1202

> <smiles>
CN1[C@@H](CCC1=O)c2cccnc2

> <pd_targets>
{KMT2A,MEN1,KDM4E,NPSR1,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Ion channel",Reader,Eraser,"Family A G protein-coupled receptor","Ligand-gated ion channel",Bromodomain,"Lysine demethylase","Peptide receptor (family A GP
CR)","Nicotinic acetylcholine receptor","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"nicotine metabolite"}

> <synonyms>
{cotinine,(-)-Cotinine,486-56-6,(S)-Cotinine,Cotinina,Cotininum,(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,(S)-(-)-Cotinine,"Cotinine (-)",(S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,"2-Pyrrolid
inone, 1-methyl-5-(3-pyridinyl)-, (5S)-",UNII-K5161X06LL,(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone,MFCD00077696,"NIH 10498","Nicotine related compound c",CHEBI:68641,(S)-1-Methyl-5-(3-pyridyl)-2-py
rrolidinone,(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,K5161X06LL,S(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone,(5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one,DSSTox_CID_27576,DSSTox_RID_82428,DSSTox_GSID_
47576,BRD4010,BRD-4010,"Cotinine (INN)",SMR000449278,"Cotininum (INN-Latin)",SR-01000075768,"Cotinina (INN-Spanish)","CCRIS 7625","HSDB 7805",NCGC00093739-04,(5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidin
one,CAS-486-56-6,Prestwick_134,"EINECS 207-634-9","BRN 0083099",Spectrum_001984,"Nicotine EP Impurity C",Prestwick0_000082,Prestwick1_000082,Prestwick2_000082,Prestwick3_000082,Spectrum3_000700,Spectr
um4_001793,Spectrum5_000465,bmse000577,"(-)-Cotinine, 98",Lopac0_000285,SCHEMBL49060,BSPBio_000004,BSPBio_002459,KBioGR_002368,KBioSS_002550,"5-24-02-00504 (Beilstein Handbook Reference)",MLS000758262
,MLS001423950,DivK1c_000861,SPECTRUM1500208,SPBio_001943,"(-)-Cotinine, >=98",BPBio1_000006,CHEMBL578211,MEGxp0_001870,DTXSID1047576,ACon1_000202,KBio1_000861,KBio2_002541,KBio2_005109,KBio2_007677,KB
io3_001679,NINDS_000861,"US8609708, 91 Cotinine",HMS1568A06,HMS1920A14,HMS2051A15,HMS2091G22,HMS2095A06,HMS2232F15,HMS3260J12,Pharmakon1600-01500208,ZINC402766,"(-)-Cotinine, analytical standard",HY-B
1178,Tox21_111219,Tox21_300615,Tox21_500285,4205AE,BBL102262,BDBM50370573,NSC756704,s9339,STL556061,AKOS007930814,Tox21_111219_1,"(-)-Cotinine 1.0 mg/ml in Methanol",CCG-100799,CS-4787,LP00285,MCULE-8
421169764,NC00049,NSC-756704,PB32127,SB10317,SDCCGMLS-0066565.P001,SDCCGSBI-0050273.P004,IDI1_000861,NCGC00093739-08,NCGC00093739-13,NCGC00093739-20,NCGC00254396-01,NCGC00260970-01,AS-50387,ST057157,S
BI-0050273.P003,AM20061246,B7277,EU-0100285,"(-)-Cotinine 100 microg/mL in Acetonitrile","C 5923",Q-1537,AB00053721_08,(5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one,A827581,Q421177,(S)-(-)-1-Methyl-5-
(3-pyridyl)-2-pyrrolidinone,SR-01000075768-1,SR-01000075768-5,SR-01000075768-6,BRD-K94144010-001-04-8,BRD-K94144010-001-05-5,BRD-K94144010-001-09-7,"(-)-Cotinine solution, drug standard, 1.0 mg/mL in 
methanol","2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)- (9CI)","(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one ((-)-Cotinine)",T1202,SAM001247007,1500208,CPD000449278,COTININE}

> <pdid>
PD002405

> <targets>
{Endogenous Metabolite}

> <classes>
{antidepressant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{854019}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    3.5435   -3.9479    0.0000 C   0  0
    2.2164   -3.2486    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -1.5923    3.4797    0.0000 O   0  0
    0.0578    1.2718    0.0000 N   0  0
    0.6359   -0.7900    0.0000 C   0  0  2  0  0  0
   -0.1892   -1.3550    0.0000 N   0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 C   0  0
    3.8345    1.0791    0.0000 C   0  0
    2.5883    3.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
 13  7  1  1
 13  3  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17  4  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16551

> <plate>
PLATE 001

> <well>
A15

> <supplier_cmpd_name>
(-)-Huperzine A

> <ctcr_id>
5122

> <supplier_cmpd_id>
T3026

> <smiles>
C/C=C/1[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C

> <pd_targets>
{BCHE,ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{"Huperzine A","(-)-huperzine A","()huperzine A","(-)-huperazine A","()huperazine A",102518-79-6,102518796,(-)-Selagine,()Selagine,Selagine,"Hup A",CHEMBL395280,Huperzine-A,HuperzineA,CHEBI:78330,UNII
-0111871I23,UNII0111871I23,DSSTox_CID_26038,DSSToxCID26038,DSSTox-CID-26038,"DSSTox CID 26038",DSSTox_RID_81302,DSSToxRID81302,DSSTox-RID-81302,"DSSTox RID 81302",DSSTox_GSID_46038,DSSToxGSID46038,DSS
Tox-GSID-46038,"DSSTox GSID 46038",0111871I23,"Huperizine A","(+)-Huperzine A","(+)Huperzine A",CA,T3026,1505255,"(-)-Huperzine A","HUPERZINE A"}

> <pdid>
PD000542

> <targets>
{}

> <classes>
{anticholinesterase,"cognition enhancer"}

> <pubchem_cids>
{854026}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
   -6.4957    0.7553    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16552

> <plate>
PLATE 001

> <well>
A16

> <supplier_cmpd_name>
Kynurenic acid

> <ctcr_id>
11990

> <supplier_cmpd_id>
T6869

> <smiles>
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GPR35,GRIN1,GRIN2A,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"kynurenic acid","4-Hydroxyquinoline-2-carboxylic acid","4Hydroxyquinoline2carboxylic acid",492-27-3,492273,13593-94-7,13593947,Kynurenate,Transtorine,"Quinurenic acid","4-oxo-1,4-dihydroquinoline-2-
carboxylic acid","4oxo1,4dihydroquinoline2carboxylic acid","4-Hydroxyquinaldic acid","4Hydroxyquinaldic acid","Kinurenic acid","Kynuronic acid",2-Quinolineca,2Quinolineca,T6869,"Kynurenic acid"}

> <pdid>

> <targets>
{"¦Á7 nicotinic acetylcholine receptor","glutamate receptors"}

> <classes>
{Others}

> <pubchem_cids>
{3845}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    8.6400   -1.0822    0.0000 H   0  3
    6.1400   -1.0822    0.0000 Cl  0  5
   -2.9790   -5.5336    0.0000 C   0  0
   -2.9537   -4.0338    0.0000 N   0  0
   -1.6420   -3.3046    0.0000 C   0  0
   -1.6167   -1.8039    0.0000 C   0  0
   -0.3049   -1.0747    0.0000 C   0  0
   -0.2800    0.4200    0.0000 C   0  0
    0.0000    2.2500    0.0000 C   0  0
   -0.4900    3.3700    0.0000 C   0  0
   -0.5500    1.7600    0.0000 C   0  0
   -2.0000    1.1200    0.0000 C   0  0
   -3.4200    1.7700    0.0000 C   0  0
   -4.6300    0.8200    0.0000 C   0  0
   -4.4000   -0.6700    0.0000 C   0  0
   -2.9800   -1.2400    0.0000 C   0  0
   -1.7900   -0.2300    0.0000 C   0  0
    0.7800    1.1200    0.0000 C   0  0
    1.8800    2.2400    0.0000 C   0  0
    3.3200    1.7500    0.0000 C   0  0
    3.6400    0.2500    0.0000 C   0  0
    2.5000   -0.7300    0.0000 C   0  0
    1.0400   -0.2000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16553

> <plate>
PLATE 001

> <well>
A17

> <supplier_cmpd_name>
Maprotiline hydrochloride

> <ctcr_id>
3721

> <supplier_cmpd_id>
T0172

> <smiles>
[H+].[Cl-].CNCCCC12CCC(c3ccccc13)c4ccccc24

> <pd_targets>
{CYP2D6,RORC,PMP22,AMPC,KMT2A,MEN1,CYP3A4,LMNA,GAA,CYP2C19,SMN1,FFP,TP53,HTT,MAPK1,SLC6A2,HTR2C,SLC6A3,KDM4E,TSHR,LEF,ADRA1A,HTR2A,SLC6A4,CHRM1,THPO,CYP1A2,ADRA1B,TRPM3,IMPA1,HRH1,KCNJ6,GRIN1,GRIN2A,G
RIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,ADRA2C,HTR2B,DRD3,MTOR,ADRA2B,CHRM4,CHRM5,HTR6,CACNA1C,DRD2,CHRM2,ADRA1D,DRD5,ADRA2A,HRH2,CHRM3,KCNJ5,HTR7,MBTD1,L3MBTL3,L3MBTL1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Epigenetic regulator","Other nuclear protein",Transporter,"Membrane receptor","Ion channel","Cytochrome P450","Nuclear receptor",Hydrolase,Reader
,Transferase,Kinase,"Electrochemical transporter","Family A G protein-coupled receptor",Eraser,Protease,"Voltage-gated ion channel","Ligand-gated ion channel","Cytochrome P450 family 2","Nuclear hormo
ne receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Protein Kinase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)"
,"Lysine demethylase","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 1","Potassium channels","Ionotropic glutamate receptor","Voltage-gated calcium channel","Cytochrome 
P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Tudor domain","CMGC protein kinase group","SLC06 neurotransmitter transporter fa
mily","Monoamine receptor","Jumonji domain-containing","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Inwardly rectifying potassium channel","NMDA receptor","Atypical
 protein kinase group","MBT domain","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","CMGC protein kinase MAPK family","Seroto
nin receptor","Metallo protease M34 family","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 1A1","Histamine receptor","Dopamine receptor","Atypical protein kinase PIKK family","CMGC pr
otein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Other protein targets","Cytochrome P450","Nuclear hormone receptors","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers",
"G protein-coupled receptors","Chromatin modifying enzymes","Voltage-gated ion channels","Inositol phosphate turnover","Chromatin-interacting transcriptional repressors","CYP2 family: drug metabolisin
g subset","1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","1.14.11.- Histon
e demethylases","Glycoprotein hormone receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP1 family","Transient Receptor Potential channels","Inositol monophosphatase","Histamine recept
ors","Potassium channels","Dopamine receptors",Atypical,"Voltage-gated calcium channels","Methyllysine reader proteins","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfami
ly","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Developmental Biology","Cell Cycle",Disease,"Metabolism of RNA","Immune System","Signal Transduction","Neuronal System",Hemostasis,"Transport of small mo
lecules","Biological oxidations","RNA Polymerase II Transcription","Nervous system development","Metabolism of lipids",Mitotic,"Diseases of metabolism","Metabolism of non-coding RNA","Cell Cycle Check
points","Innate Immune System","Disorders of transmembrane transporters","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Platelet activation","signaling and aggregati
on","Ion channel transport","Inositol phosphate metabolism","Phase I - Functionalization of compounds","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination",
"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Diseases of carbohydrate metabolism","snRNP Assembly","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","SLC transporte
r disorders","GPCR ligand binding","Leishmania infection","Uptake and actions of bacterial toxins","Neurotransmitter clearance","Platelet Aggregation (Plug Formation)","Stimuli-sensing channels","Synt
hesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Cytochrome P450 - arranged by substrate type","Transcriptional regulation b
y RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Toll Like Rec
eptor 5 (TLR5) Cascade","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania para
site growth and survival","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","TRP channels","GABA receptor activation","Transcriptional Regulation by TP53","NCAM sig
naling for neurite out-growth",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Glycogen storage disease type II (GAA)","p53-Dependent G1
 DNA Damage Response","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania paras
ite infection","GABA B receptor activation","Regulation of TP53 Activity","NCAM1 interactions","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Stabilization 
of p53","MAP kinase activation","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylate
d or N-dealkylated by CYP1A2","Histamine receptors","Activation of GABAB receptors","Dopamine receptors","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Methylatio
n","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Inhibition  of voltage gated Ca2+ channel
s via Gbeta/gamma subunits","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC6A2}

> <broad_moa>
{"norepinephrine reputake inhibitor","tricyclic antidepressant"}

> <synonyms>
{"Maprotiline hydrochloride",10347-81-6,10347816,"Maprotiline Hcl",Ludiomil,Psymion,"Maprotilline HCl",UNII-7C8J54PVFI,UNII7C8J54PVFI,"Maprotiline (hydrochloride)","Maprotiline Hydrochlorine",7C8J54PV
FI,MLS000069552,MLS000557000,Deprilept,N-Methyl-9,NMethyl9,10-ethanoanthrac,10ethanoanthrac,S2517,SAM001246989,1500373,"Maprotiline HCl",CPD000148117,"MAPROTILINE HYDROCHLORIDE"}

> <pdid>
PD009633

> <targets>
{"Reuptake inhibitor"}

> <classes>
{antidepressant,"Neuronal Signaling"}

> <pubchem_cids>
{71478,657219}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0  2  0  0  0
   -5.3229    1.2135    0.0000 C   0  0
   -7.7028    0.0000    0.0000 C   0  0
   -8.4524    1.2992    0.0000 C   0  0
   -9.2028    0.0007    0.0000 C   0  0
   -8.4540   -1.2993    0.0000 O   0  0
   -9.9548   -1.2993    0.0000 C   0  0  2  0  0  0
  -10.7023    0.0012    0.0000 O   0  0
  -12.2023    0.0043    0.0000 C   0  0  1  0  0  0
  -12.9549   -1.2932    0.0000 C   0  0  2  0  0  0
  -12.2075   -2.5938    0.0000 C   0  0  1  0  0  0
  -10.7076   -2.5968    0.0000 C   0  0  1  0  0  0
   -9.9602   -3.8974    0.0000 O   0  0
  -12.9602   -3.8913    0.0000 O   0  0
  -14.4549   -1.2902    0.0000 O   0  0
  -12.9474    1.3071    0.0000 C   0  0
  -12.1929    2.6035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 13 15  1  1
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 23 26  1  1
 22 27  1  6
 21 28  1  1
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16554

> <plate>
PLATE 001

> <well>
A18

> <supplier_cmpd_name>
Nodakenin

> <ctcr_id>
11991

> <supplier_cmpd_id>
T3872

> <smiles>
c1(=O)ccc2cc3c(cc2o1)O[C@H](C3)C(C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
{ALDH1A1,GAA,ACHE,L3MBTL1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Protease,Reader,"Cysteine protease","Methyl-lysine/arginine binding protein","Cysteine protease CA clan","MBT domain","Cysteine protease C1A fam
ily"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Acetylcholine turnover","Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Biological oxidations","Diseases of metabolism","Metabolism of lipids","RNA Polymerase II Transcription","Phase I - Functionalization of compound
s","Diseases of carbohydrate metabolism","Phospholipid metabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Glycogen storage dis
eases","Glycerophospholipid biosynthesis","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Glycogen storage disease type II (GAA)","Synthesis of PC","Regulation of TP53 Activit
y","Biosynthesis of D-series resolvins","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nodakenin,495-31-8,495318,(+)-Marmesinin,(+)Marmesinin,UNII-S2KTH28M3N,UNIIS2KTH28M3N,S2KTH28M3N,MLS000563463,CHEBI:7607,CHEMBL459825,AC1L2JF8,"Nodakenetin, beta-D-glucopyranoside","Nodakenetin, beta
Dglucopyranoside",cid_73191,cid73191,cid-73191,"cid 73191",MEGxp0_001251,MEGxp0001251,MEGxp0-001251,"MEGxp0 001251",SCHEMBL22099973,HMS2208A17,HMS3886P20,HY-N0825,HYN0825,ZINC4097985,8185AH,BDBM502423
,T3872}

> <pdid>
PD065179

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    7.9729    1.2121    0.0000 Cl  0  5
    2.9938   -0.6197    0.0000 O   0  0
    2.7799    0.8649    0.0000 C   0  0
    1.3863    1.4219    0.0000 C   0  0
    1.1724    2.9066    0.0000 O   0  0
    0.2065    0.4943    0.0000 O   0  0
   -1.1871    1.0507    0.0000 C   0  0  1  0  0  0
   -2.3904   -0.0332    0.0000 C   0  0
   -3.7811    0.4730    0.0000 C   0  0  1  0  0  0
   -2.5225    1.0365    0.0000 C   0  0
   -2.0813    2.2487    0.0000 C   0  0
   -2.7653    3.2639    0.0000 C   0  0  1  0  0  0
   -1.3746    2.7577    0.0000 C   0  0
   -3.9686    2.0630    0.0000 N   0  3
   -5.2189    0.9963    0.0000 C   0  0
   -6.2353    2.0048    0.0000 C   0  0
   -5.6299    3.6680    0.0000 C   0  0
   -4.2031    3.7872    0.0000 C   0  0
    3.9597    1.7926    0.0000 C   0  0
    5.3522    1.2350    0.0000 C   0  0
    6.5314    2.1622    0.0000 C   0  0
    6.3180    3.6469    0.0000 C   0  0
    4.9255    4.2045    0.0000 C   0  0
    3.7463    3.2774    0.0000 C   0  0
    1.6006   -0.0632    0.0000 C   0  0
    2.3096   -1.3851    0.0000 C   0  0
    1.5193   -2.6601    0.0000 C   0  0
    0.0200   -2.6131    0.0000 C   0  0
   -0.6889   -1.2912    0.0000 C   0  0
    0.1014   -0.0163    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  3 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16555

> <plate>
PLATE 001

> <well>
A19

> <supplier_cmpd_name>
Trospium chloride

> <ctcr_id>
7519

> <supplier_cmpd_id>
T1472

> <smiles>
[Cl-].OC(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]23CCCC3)(c4ccccc4)c5ccccc5

> <pd_targets>
{CHRM1,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"trospium chloride",Sanctura,10405-02-4,10405024,Spasmex,Spasmo-lyt,Spasmolyt,Relaspium,Santura,Uraplex,"Trospium Cl","Sanctura XR","Trospii chloridum","Cloruro de trospio","Spasmo 3","Chlorure de tr
ospium","Trospium (chloride)",IP631,UNII-1E6682427E,UNII1E6682427E,"Trospium chlo",S2549,"Trospium chloride","Trospium chloride"}

> <pdid>
PD010171

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5284631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
  -10.3447    0.3906    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 O   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 13  2  0
  8 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16556

> <plate>
PLATE 001

> <well>
A20

> <supplier_cmpd_name>
PNU-120596

> <ctcr_id>
149

> <supplier_cmpd_id>
T6950

> <smiles>
COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl

> <pd_targets>
{CHRNA7,KMT2A,MEN1}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Ligand-gated ion channel",Reader,"Nicotinic acetylcholine receptor",Bromodomain,"Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{NU12059,501925-31-1,501925311,PNU-120596,PNU120596,"1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea","1(5Chloro2,4dimethoxyphenyl)3(5methylisoxazol3yl)urea","PNU 120596","NSC 216666","
N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-N'-(5-METHYL-3-ISOXAZOLYL)-UREA","N(5CHLORO2,4DIMETHOXYPHENYL)N'(5METHYL3ISOXAZOLYL)UREA",1-(5-chloro-2,1(5chloro2,4-dimethoxyphenyl)-3-(5-methyl-1,4dimethoxyphenyl)3(
5methyl1,2-oxa,2oxa,T6950,S2629}

> <pdid>
PD010911

> <targets>
{AChR,nAChR}

> <classes>
{Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{311434}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
   10.1894   -1.5008    0.0000 H   0  3
    7.6894   -1.5008    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16557

> <plate>
PLATE 001

> <well>
A21

> <supplier_cmpd_name>
Triflupromazine hydrochloride

> <ctcr_id>
3804

> <supplier_cmpd_id>
T0302

> <smiles>
[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F

> <pd_targets>
{LEF,TPR,CHRM1,TSHR,THPO,CYP2D6,BCHE,DRD2,HRH1,REP,MAPK1,TP53,PSMA6,ALB,ABCB1,CYP1A2,ABCB11,SIGMAR1,PDR5,LMNA,KMT2A,MEN1,NPSR1,PMP22,MAPT,GMNN,MTOR,HTR2B,CHRM2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor","Secreted protein",Transporter,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Protease,Oxidoreductas
e,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,Kinase,"Primary active transporter",Reader,"Metallo protease","Small molecule receptor (family A GPCR)","Peptide receptor (family A 
GPCR)","Cytochrome P450 family 2","Protein Kinase","ATP-binding cassette","Cytochrome P450 family 1",Bromodomain,"Metallo protease MAE clan","Monoamine receptor","Glycohormone receptor","Cytochrome P4
50 family 2D","CMGC protein kinase group","ABCB subfamily","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Metallo protease M34 family","Acetylcho
line receptor","Cytochrome P450 2D6","Dopamine receptor","Histamine receptor","CMGC protein kinase MAPK family","Cytochrome P450 1A1","Neuropeptide receptor","Atypical protein kinase PIKK family","Ser
otonin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"G protein-coupled receptors","Cytochrome P450","Acetylcholine turnover","Anti-infective targets","Kinases (EC 2.7.x.x)","ATP-binding cassette t
ransporter family","Sigma receptors","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Dopamine receptors","Histamine receptors","Viral p
rotein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","CYP1 family","Neuropeptide S receptor",Atypical,"5-Hydroxytryptamine receptors","Coronavirus (CoV) proteins","Mitogen-
activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Hemostasis,Metabolism,"Immune System","Cell Cycle","Developmental Biology","Neuronal System","Gene expression (Transcription)","Infectious disease","Signaling by GPCR","
Platelet activation","signaling and aggregation","Biological oxidations","Metabolism of lipids","Innate Immune System","Cell Cycle Checkpoints",Mitotic,"Abacavir transport and metabolism","Nervous sys
tem development","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Uptake and actions of bacterial toxins","GPCR ligand binding","Leishmania infection","Platelet Aggregation (
Plug Formation)","Phase I - Functionalization of compounds","Phospholipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Regulation of mitotic cell cycl
e","Metabolism of steroids","Abacavir transmembrane transport","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter receptors and postsynaptic signal transmissi
on","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cyt
ochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","APC/C-mediated de
gradation of cell cycle proteins","Bile acid and bile salt metabolism","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","G1/S T
ransition","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Synthesis of PC","SARS-CoV-1 Genome R
eplication and Transcription","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Recycl
ing of bile acids and salts","Synthesis of bile acids and bile salts","Mitotic Anaphase","Post NMDA receptor activation events","Activation of the pre-replicative complex","Regulation of TP53 Activity
","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Dopamine receptors","Histamine receptors","Replication of the SARS-CoV-1 genome","M
AP kinase activation","Stabilization of p53","APC/C:Cdc20 mediated degradation of mitotic proteins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile
 salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Serotonin receptors","MAPK targets/ 
Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Ini
tiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,DRD1,DRD2,HTR2B}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Trifluopromazine hydrochloride","Fluopromazine monohydrochloride",CHEBI:9712,"10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride","10(3Dimethylaminopropyl)2(trifluoromethyl)ph
enothiazine hydrochloride",AKOS026749861,"Triflupromazine hydrochloride",1098-60-8,1098608,Flumazin,Fluo,T0302,1503118,Prestw-53,"TRIFLUPROMAZINE HYDROCHLORIDE"}

> <pdid>
PD009989

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{657251,66069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   10.3146   -2.2635    0.0000 Br  0  5
    6.0523   -8.0135    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  3
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.5141   -6.7763    0.0000 C   0  0
    7.8139   -6.0275    0.0000 C   0  0
    6.5135   -7.7763    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16558

> <plate>
PLATE 001

> <well>
A22

> <supplier_cmpd_name>
Propantheline bromide

> <ctcr_id>
4149

> <supplier_cmpd_id>
T1006

> <smiles>
[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

> <pd_targets>
{PMP22,LMNA,APEX1,RECQL,MAPT,TDP1,CHRM4,NFKB1,TSHR,CHRM1,CYP3A4,CYP1A2,CYP2D6,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Other cytosolic protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family 
A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 3A","C
ytochrome P450 family 1A","Cytochrome P450 family 2D","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","CYP3 family","CYP1 family","CYP2 family: drug metabolising s
ubset"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Neuronal System","Signal Transduction","Immune System",Disease,Metabolism,"Nervous system development",Mitotic,"Base Excision Repair","Transmission 
across Chemical Synapses","DNA Double-Strand Break Repair","Signaling by GPCR","Cytokine Signaling in Immune system","Infectious disease","Metabolism of lipids","Biological oxidations","EGR2 and SOX10
-mediated initiation of Schwann cell myelination","M Phase","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)"
,"GPCR ligand binding","Signaling by Interleukins","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Mitotic Metaphase and 
Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 fa
mily signaling","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision 
Repair","Post NMDA receptor activation events","Amine ligand-binding receptors","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins
",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-infl
ammatory cytokines production","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"PROPANTHELINE BROMIDE",50-34-0,50340,Pro-Banthine,ProBanthine,"Propantheline (bromide)",UNII-UX9Z118X9F,UNIIUX9Z118X9F,"(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate","(2H
ydroxyethyl)diisopropylmethylammonium bromide xanthene9carboxylate",MLS000028703,UX9Z118X9F,methyl-di(propan-2-yl)-(2-(9H-xanthene-9-carbonyloxy)eth,methyldi(propan2yl)(2(9Hxanthene9carbonyloxy)eth,T1
006,SAM002554922,1500511,Prestw-827,"Propantheline bromide",CPD000058661}

> <pdid>
PD009722

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{9279,521275}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    6.4292    0.2204    0.0000 H   0  3
    3.9292    0.2204    0.0000 Cl  0  5
    1.8858    2.3059    0.0000 C   0  0
    0.4721    1.8044    0.0000 N   0  0
    0.2258    0.3245    0.0000 C   0  0
    1.4090   -0.5974    0.0000 C   0  0
   -0.7619    1.3122    0.0000 C   0  0
   -2.1729    1.1994    0.0000 C   0  0
   -3.2594    0.3245    0.0000 C   0  0
   -1.3969    0.5221    0.0000 C   0  0
   -0.6067    2.6950    0.0000 C   0  0
   -0.1411   -1.0441    0.0000 C   0  0
   -0.9872   -2.2827    0.0000 C   0  0
    1.3444   -1.2519    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16559

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Mecamylamine hydrochloride

> <ctcr_id>
2800

> <supplier_cmpd_id>
T2141

> <smiles>
[H+].[Cl-].CNC1(C)C2CCC(C2)C1(C)C

> <pd_targets>
{CHRNA1,CHRNB1,CHRND,CHRNG,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA1,CHRNA2,CHRNA3,CHRNA4,CHRNA6,CHRNA7,CHRNB4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{AKOS015917458,"MECAMYLAMINE HYDROCHLORIDE",826-39-1,826391,Inversine,"Mecamylamine (hydrochloride)",Mevasine,UNII-4956DJR58O,UNII4956DJR58O,"N,2,3,3-Tetramethylbicyclo(2.2.1)heptan-2-amine hydrochlor
ide","N,2,3,3Tetramethylbicyclo(2.2.1)heptan2amine hydrochloride",N,2,3,"3-Tetramethyl-2-norbornanamine hydroc","3Tetramethyl2norbornanamine hydroc",1500374,Prestw-1111,"Mecamylamine hydrochloride"}

> <pdid>
PD009867

> <targets>
{nAChR}

> <classes>
{antihypertensive,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46912050,13221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 C   0  0
   -1.2638   -2.2496    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -5.2096    5.9863    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -3.9220    8.2429    0.0000 O   0  0
   -9.1187    8.2170    0.0000 C   0  0
  -10.4680    7.5913    0.0000 C   0  0
  -11.4755    8.7026    0.0000 N   0  0
  -10.7300   10.0042    0.0000 N   0  0
   -9.2617    9.6974    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16560

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
LMI 070

> <ctcr_id>
11992

> <supplier_cmpd_id>
T4641

> <smiles>
CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4cnnc4

> <pd_targets>
{GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{SMN1}

> <broad_moa>
{"survival motor neuron protein modulator"}

> <synonyms>
{Branaplam,LMI070,1562338-42-4,1562338424,LMI-070,NVS-SM1,NVSSM1,"Branaplam free base",UNII-P12R69543A,UNIIP12R69543A,"1562338-42-4 (free base)","1562338424 (free base)",P12R69543A,"Branaplam (INN)","
Branaplam (LMI070)",CHEMBL4290141,"LMI070 (NVS-SM1)","LMI070 (NVSSM1)",SCHEMBL15475826,BCP19909,BDBM50465914,MFCD29472288,T4641,"LMI 070"}

> <pdid>
PD013401

> <targets>
{Others,DNA/RNA Synthesis,Potassium Channel}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{135565042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16561

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Theobromine

> <ctcr_id>
6012

> <supplier_cmpd_id>
T0625

> <smiles>
Cn1cnc2N(C)C(=O)NC(=O)c12

> <pd_targets>
{PMP22,CYP3A4,CHRM1,ADORA1,ADORA2A,PDE4B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Phosphodiesterase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Phosp
hodiesterase 4","Cytochrome P450 family 3A","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 4B","Cytochrome P450 3A4","Acetylcholine receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","CYP3 family","Acetylcholine receptors (muscarinic)","Adenosine receptors",Phosphodiesterases
,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Signal Transduction",Disease,"Nervous system development","Metabolism of lipids","Signaling by GPCR","Infectious disease","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","GPCR downstream signalling","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (i) signalling events","Biosynthesis of maresins","Amine ligand-binding receptors","Nucleotide-like (purinergic) rece
ptors","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Adenosine P1 receptors","ADORA
2B mediated anti-inflammatory cytokines production","DARPP-32 events"}

> <broad_targets>
{ADORA1,ADORA2A,PDE4B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{theobromine,83-67-0,83670,"3,7-Dimethylxanthine","3,7Dimethylxanthine",Diurobromine,Teobromin,Theosalvose,Theostene,Santheose,Thesodate,Thesal,"3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","3,7Dimet
hyl3,7dihydro1Hpurine2,6dione","3,7-dimethylpurine-2,6-dione","3,7dimethylpurine2,6dione",Theobromin,"Xanthine, 3,7-dimethyl-","Xanthine, 3,7dimethyl",3,7-Dihydro-,7Dihydro,T0625,1500649,Prestw-874,Th
eobromine,THEOBROMINE}

> <pdid>
PD001655

> <targets>
{Adenosine Receptor,Endogenous Metabolite}

> <classes>
{cardiotonic,diuretic,bronchodilator,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5429}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16562

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Clevudine

> <ctcr_id>
7537

> <supplier_cmpd_id>
T6446

> <smiles>
CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O

> <pd_targets>
{P,TK1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{D03537,2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil,2'Fluoro5methyl.beta.Larabinofuranosyluracil,Q1100864,Clevudine,163252-36-6,163252366,L-FMAU,LFMAU,Levovir,UNII-IN51MVP5F1,UNIIIN51MVP5F1,"Cl
evudine (Levovir)",IN51MVP5F1,1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine,1(2Deoxy2fluorobetaLarabinofuranosyl)thymine,2'-Fluoro-5-methyl-beta-L-arabinofuranosylur,2'Fluoro5methylbetaLarabinof
uranosylur,S3001}

> <pdid>
PD012672

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73115}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -5.2005    1.5025    0.0000 C   0  0
   -5.1941    7.5033    0.0000 N   0  0
   -6.4937    8.2539    0.0000 C   0  0
   -7.7926    7.5037    0.0000 O   0  0
   -6.4944    9.7547    0.0000 C   0  0
   -7.7923   10.5069    0.0000 C   0  0
   -7.7900   12.0069    0.0000 C   0  0
   -6.4898   12.7548    0.0000 C   0  0
   -5.1919   12.0028    0.0000 C   0  0
   -5.1942   10.5028    0.0000 C   0  0
   -3.8910   12.7512    0.0000 C   0  0
   -3.8877   14.2512    0.0000 F   0  0
   -2.5933   11.9988    0.0000 F   0  0
   -2.5904   13.4986    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 11  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16563

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
GNF-7

> <ctcr_id>
11993

> <supplier_cmpd_id>
T3196

> <smiles>
c1cc(cnc1C)Nc1nc2c(cn1)CN(C(=O)N2C)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F

> <pd_targets>
{ABL1,BCR,TNK2,MAP4K2,BMX}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","STE protein kinase group","Atypical protein kinase BCR family","Tyrosine protein kinase Ack family","STE prot
ein kinase STE20 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE20 family","Non-recept
or tyrosine kinases (nRTKs)","KHS subfamily","Ack family","Abl family","Tec family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Phospholipid metabolism","Parasite infection","PI Metabolism","Leishmania phagocytosis","Synthesis of PIPs at th
e plasma membrane","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{GCK,TNK2}

> <broad_moa>
{"glucokinase inhibitor","protein kinase inhibitor"}

> <synonyms>
{NF,GNF-7,GNF7,839706-07-9,839706079,"GNF 7",CHEMBL1214141,"CID 11478363",SCHEMBL3135042,EX-A826,EXA826,BCP17217,BDBM50323777,MFCD18251569,s8140,ZINC58541155,AKOS025291029,CCG-269989,CCG269989,CS-5551
,CS5551,PB34926,NCGC00476210-01,NCGC0047621001,AC-32985,AC32985,HY-10943,HY10943,DS-017358,DS017358,Q-4515,Q4515,T3196}

> <pdid>
PD038142

> <targets>
{Bcr-Abl,M351T,c-Abl,E255V,G250E,T315I}

> <classes>
{Angiogenesis,Neuroscience,"Cytoskeletal Signaling"}

> <pubchem_cids>
{11478363}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16564

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Compound 401

> <ctcr_id>
3616

> <supplier_cmpd_id>
T3586

> <smiles>
O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4

> <pd_targets>
{PRKDC,MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Innate Immune System","RNA Polymerase II Transcription","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","STING mediat
ed induction of host immune responses","Transcriptional Regulation by TP53","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regul
ation of TP53 Degradation"}

> <broad_targets>
{MTOR,PRKDC}

> <broad_moa>
{"DNA dependent protein kinase inhibitor"}

> <synonyms>
{"Compound 401",168425-64-7,168425647,"2-morpholino-4H-pyrimido(2,1-a)isoquinolin-4-one","2morpholino4Hpyrimido(2,1a)isoquinolin4one","2-(morpholin-4-yl)pyrimido(2,1-a)isoquinolin-4-one","2(morpholin4
yl)pyrimido(2,1a)isoquinolin4one","2-(4-MORPHOLINYL)-4H-PYRIMIDO(2,1-A)ISOQUINOLIN-4-ONE","2(4MORPHOLINYL)4HPYRIMIDO(2,1A)ISOQUINOLIN4ONE",CHEMBL179242,4H-Pyrimido(2,4HPyrimido(2,1-a)isoquinolin-4-one
,1a)isoquinolin4one,2-(4-morph,2(4morph,T3586,3271,"EMD 234501",234501,"COMPOUND 401"}

> <pdid>
PD015722

> <targets>
{DNA-PK,"Compound 401"}

> <classes>
{}

> <pubchem_cids>
{10039361}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    8.4874   -2.8188    0.0000 O   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7639   -5.4019    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 S   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16565

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Erdosteine

> <ctcr_id>
5923

> <supplier_cmpd_id>
T1229

> <smiles>
OC(=O)CSCC(=O)NC1CCSC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{Edirel,Erdosteine,84611-23-4,84611234,"RV 144","2-((2-Oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)thio)acetic acid","2((2Oxo2((2oxotetrahydrothiophen3yl)amino)ethyl)thio)acetic acid",105426-14-0
,105426140,NCGC00185774-01,NCGC0018577401,"2-(2-oxo-2-((2-oxothiolan-3-yl)amino)ethyl)sulfanylacetic acid","2(2oxo2((2oxothiolan3yl)amino)ethyl)sulfanylacetic acid","Acetic acid",((2-oxo-2-((tetrahydr
o-2-oxo-3,((2oxo2((tetrahydro2oxo3,T1229,S1825}

> <pdid>
PD001293

> <targets>
{Others,Bacterial,NF-ºB}

> <classes>
{Others,Anti-infection,NF-ºB}

> <pubchem_cids>
{65632}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16566

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Tegafur

> <ctcr_id>
735

> <supplier_cmpd_id>
T1378

> <smiles>
FC1=CN([C@H]2CCCO2)C(=O)NC1=O

> <pd_targets>
{RORC,MAPT,LMNA,AMPC,TYMS}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","2.1.1.- Methyltransferases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Generic Transcription Pathway","Neurotransmitter re
ceptors and postsynaptic signal transmission","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Mitotic Met
aphase and Anaphase","G1/S Transition","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Mitotic Anaphase","G1/S-Specific Transcription","Activation of AMPK 
downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{(R)-Tegafur,(R)Tegafur,37076-68-9,37076689,UNII-5317337V7V,UNII5317337V7V,CHEMBL235993,NSC148958,5317337V7V,"2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-","2,4(1H,3H)Pyrimidin
edione, 5fluoro1(tetrahydro2furanyl), (R)",(R)-Ftorafur,(R)Ftorafur,"Ftorafur, (R)-","Ftorafur, (R)","Tegafur, (R)-","Tegafur, (R)",C8H9FN2O3,5-fluoro-1-((2R)-2-oxolanyl)pyrimidine-2,5fluoro1((2R)2oxo
lanyl)pyrimidine2,T1378,"NSC 148958",Tegafur,"FT 207"}

> <pdid>
PD002985

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{288216}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 N   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9148    9.7482    0.0000 C   0  0
    1.3140    8.2550    0.0000 C   0  0
    1.3187    9.7549    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16567

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Dibucaine

> <ctcr_id>
796

> <supplier_cmpd_id>
T0364

> <smiles>
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

> <pd_targets>
{CYP2D6,KDM4E,ABCB11,HPGD,SCN1A,SCN2A,SCN3A,LMNA,ALDH1A1,GAA,EIF4G1,CYP1A2,HTT,RORC,ALOX15,SCN10A,SCN5A,CALM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Ion channel","Other nuclear protein","Unclassified protein","Transcription factor","Cytochrome P450",Eraser,"Primary active transporter","Voltage-gated ion 
channel",Oxidoreductase,Hydrolase,"Nuclear receptor","Cytochrome P450 family 2","Lysine demethylase","ATP-binding cassette","Voltage-gated sodium channel","Cytochrome P450 family 1","Nuclear hormone r
eceptor subfamily 1","Cytochrome P450 family 2D","Jumonji domain-containing","ABCB subfamily","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2D6","Cytochro
me P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Nuclear hormone r
eceptors","Voltage-gated ion channels","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","ABCB subfamily","Prostaglandin synthases","CYP1 family","1F. Retinoic acid-related orph
ans",Lipoxygenases,"Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Neuronal System","Biological oxidations","Metabolism of lipids",Mitotic,"Diseases o
f metabolism",Translation,"RNA Polymerase II Transcription","Nervous system development","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Metabolism of steroids","Bi
osynthesis of specialized proresolving mediators (SPMs)","M Phase","Diseases of carbohydrate metabolism","Eukaryotic Translation Initiation","Generic Transcription Pathway","Axon guidance","Neurotrans
mitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Ana
phase","Ethanol oxidation","Glycogen storage diseases","Cap-dependent Translation Initiation","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived S
PMs","L1CAM interactions","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen 
storage disease type II (GAA)","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Regulation of MECP2 expression and activity","RUNX3 Regulates 
Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interaction between L1 and Ankyrins","Post NMDA receptor activation events","CYP2E1 reactions","Synthesis of bile acids and bile salt
s via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Translation initiation complex formation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-
3-derived protectins and resolvins","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influ
x through NMDA receptor"}

> <broad_targets>
{CALM1,SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW7,dibucaine,Cinchocaine,85-79-0,85790,Nupercaine,Nupercainal,Dermacaine,Dibucain,Sovcaine,"Dibucaine Base",Percamine,Cinchocainum,Cincocainio,2-butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carbox
amide,2butoxyN(2(diethylamino)ethyl)quinoline4carboxamide,"Dibucaine (USP)","2-Butoxyquinoline-4-carboxylic aci","2Butoxyquinoline4carboxylic aci",T0364,Prestw-76,Dibucaine}

> <pdid>
PD009977

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3025}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   15.4929   -0.7498    0.0000 N   0  0
   14.1939    0.0002    0.0000 C   0  0
   14.1939    1.5002    0.0000 C   0  0
   12.8948    2.2502    0.0000 C   0  0
   11.5958    1.5002    0.0000 C   0  0
   10.2968    2.2502    0.0000 C   0  0
    8.9977    1.5002    0.0000 C   0  0
    7.6987    2.2502    0.0000 C   0  0
    6.3996    1.5002    0.0000 C   0  0
    6.3997    0.0002    0.0000 C   0  0
    5.1006   -0.7498    0.0000 N   0  0
    7.6987   -0.7498    0.0000 C   0  0
    8.9977    0.0002    0.0000 C   0  0
   10.2968   -0.7498    0.0000 N   0  0
   11.5958    0.0002    0.0000 C   0  0
   12.8949   -0.7498    0.0000 C   0  0
   28.3865   -0.7498    0.0000 N   0  0
   27.0875    0.0002    0.0000 C   0  0
   27.0875    1.5002    0.0000 C   0  0
   25.7884    2.2502    0.0000 C   0  0
   24.4894    1.5002    0.0000 C   0  0
   23.1904    2.2502    0.0000 C   0  0
   21.8913    1.5002    0.0000 C   0  0
   20.5923    2.2502    0.0000 C   0  0
   19.2932    1.5002    0.0000 C   0  0
   19.2933    0.0002    0.0000 C   0  0
   17.9942   -0.7498    0.0000 N   0  0
   20.5923   -0.7498    0.0000 C   0  0
   21.8913    0.0002    0.0000 C   0  0
   23.1904   -0.7498    0.0000 N   0  0
   24.4894    0.0002    0.0000 C   0  0
   25.7885   -0.7498    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 28  1  0
 34 35  2  0
 35 36  1  0
 36 26  1  0
 36 37  2  0
 37 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16568

> <plate>
PLATE 001

> <well>
B12

> <supplier_cmpd_name>
Proflavine Hemisulfate

> <ctcr_id>
10914

> <supplier_cmpd_id>
T0438

> <smiles>
OS(O)(=O)=O.Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Proflavine hemisulfate",1811-28-5,1811285,"3,6-Acridinediamine, sulfate (2:1)","3,6Acridinediamine, sulfate (2:1)","Proflavin hemisulfate","Proflavine hemisulphate",UNII-27V8M747VB,UNII27V8M747VB,DS
STox_CID_23777,DSSToxCID23777,DSSTox-CID-23777,"DSSTox CID 23777",DSSTox_RID_80073,DSSToxRID80073,DSSTox-RID-80073,"DSSTox RID 80073",DSSTox_GSID_43777,DSSToxGSID43777,DSSTox-GSID-43777,"DSSTox GSID 4
3777","acridine-3,6-diamine hemisulfate","acridine3,6diamine hemisulfate",27V8M,T0438,"Proflavine Hemisulfate"}

> <pdid>

> <targets>
{"DNA mutation",LfrR,QacR,Thrombin}

> <classes>
{"DNA Damage/DNA Repair",Others}

> <pubchem_cids>
{9849425}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 14 16  1  0
 12 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16569

> <plate>
PLATE 001

> <well>
B13

> <supplier_cmpd_name>
Gnetol

> <ctcr_id>
11994

> <supplier_cmpd_id>
T7052

> <smiles>
C1=CC(=C(C(=C1)O)/C=C/C2=CC(=CC(=C2)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gnetol,86361-55-9,86361559,"(E)-2-(3,5-Dihydroxystyryl)benzene-1,3-diol","(E)2(3,5Dihydroxystyryl)benzene1,3diol","2,3',5',6-Tetrahydroxy-trans-stilbene","2,3',5',6Tetrahydroxytransstilbene","2-((1E)
-2-(3,5-Dihydroxyphenyl)ethenyl)-1,3-benzenediol","2((1E)2(3,5Dihydroxyphenyl)ethenyl)1,3benzenediol","1,3-Benzenediol, 2-((1E)-2-(3,5-dihydroxyphenyl)ethenyl)-","1,3Benzenediol, 2((1E)2(3,5dihydroxyp
henyl)ethenyl)",2-((E)-2-(3,2((E)2(3,5-dihydroxyph,5dihydroxyph,T7052}

> <pdid>
PD086881

> <targets>
{BChE,Tyrosinase}

> <classes>
{Neuroscience,Proteases/Proteasome}

> <pubchem_cids>
{45382232}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 30  0  0  1  0            999 V2000
   10.0987    6.3131    0.0000 Na  0  3
    7.5987    6.3131    0.0000 Na  0  3
    5.0987    6.3131    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0235    7.8697    0.0000 O   0  0
   -1.9051    9.0843    0.0000 P   0  0
   -3.3969    8.9278    0.0000 O   0  5
   -2.5156    7.7142    0.0000 O   0  0
   -1.2948   10.4555    0.0000 O   0  0
   -2.1764   11.6701    0.0000 P   0  0
   -3.6682   11.5135    0.0000 O   0  5
   -2.7869   10.3000    0.0000 O   0  0
   -1.5662   13.0413    0.0000 O   0  0
   -2.4477   14.2559    0.0000 P   0  0
   -3.9395   14.0993    0.0000 O   0  0
   -3.3294   15.4694    0.0000 O   0  5
   -1.8378   15.6263    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 12 27  1  0
 27  8  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  5  1  0
 31 32  2  0
M  CHG  6   1   1   2   1   3   1  16  -1  20  -1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16570

> <plate>
PLATE 001

> <well>
B14

> <supplier_cmpd_name>
Deoxythymidine triphosphate

> <ctcr_id>
11615

> <supplier_cmpd_id>
T1663

> <smiles>
[Na+].[Na+].[Na+].Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{18423-43-3,18423433,"Thymidine 5'-triphosphate sodium salt","Thymidine 5'triphosphate sodium salt","Thymidine-5'-triphosphate trisodium salt","Thymidine5'triphosphate trisodium salt",3624-46-2,362446
2,27821-54-1,27821541,"2'-Deoxy-thymidine-5'-triphosphate tetrasodium salt","2'Deoxythymidine5'triphosphate tetrasodium salt","dTTP - lyophilized","dTTP  lyophilized","2'-DEOXYTHYMIDINE 5'-TRIPHOSPHOR
IC","2'DEOXYTHYMIDINE 5'TRIPHOSPHORIC",T1663,"Deoxythymidine triphosphate"}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{5311491}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
   12.6200   -0.0456    0.0000 Cl  0  0
   10.1200   -0.0456    0.0000 Cl  0  0
    3.7189    1.4401    0.0000 C   0  0
    2.4610    0.6927    0.0000 C   0  0
    2.4610   -0.7839    0.0000 C   0  0
    3.7189   -1.5131    0.0000 C   0  0
    5.0314   -0.7839    0.0000 C   0  0
    6.3257   -1.5131    0.0000 N   0  0
    7.6200   -0.7839    0.0000 C   0  0
    7.6200    0.6927    0.0000 C   0  0
    6.3257    1.4401    0.0000 N   0  0
    5.0314    0.6927    0.0000 C   0  0
    1.2943   -1.7136    0.0000 C   0  0
    0.8933    0.1823    0.0000 C   0  0
    1.2943    1.6224    0.0000 C   0  0
    0.0000    1.2943    0.0000 C   0  0
   -0.7839    0.0000    0.0000 N   0  0
    0.0000   -1.3672    0.0000 C   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15  4  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16571

> <plate>
PLATE 001

> <well>
B15

> <supplier_cmpd_name>
Varenicline

> <ctcr_id>
11290

> <supplier_cmpd_id>
T4246

> <smiles>
Cl.Cl.c1c4c(cc2nccnc12)C3CC4CNC3

> <pd_targets>
{CHRNA7,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA2,CHRNA1,CHRNB1,CHRND,CHRNG,CHRNA6,CHRNB3,CHRNA5}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA3,CHRNA4,CHRNA6,CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Varenicline dihydrochloride",866823-63-4,866823634,"Varenicline (dihydrochloride)",CHEMBL556954,EX-A4238,EXA4238,DB-076707,DB076707,FT-0701597,FT0701597,T4246,Varenicline}

> <pdid>
PD009927

> <targets>
{"¦Á4¦Â2 nAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{45263226}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16572

> <plate>
PLATE 001

> <well>
B16

> <supplier_cmpd_name>
Streptozocin

> <ctcr_id>
794

> <supplier_cmpd_id>
T1507

> <smiles>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{LEF,CYP2D6,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 2","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease M34 family","Cyto
chrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Cytochrome
 P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,27771-EP2295416A2,27771EP2295416A2,streptozocin,STREPTOZOTOCIN,streptozosin,Zanosar,18883-66-4,18883664,Estreptozocina,Streptozocine,Streptozocinium,Streptozocinum,alpha-Streptozocin,alphaStr
eptozocin,"streptozotocin (stz)",N-D-Glucosyl-(2)-N'-nitrosomethylurea,NDGlucosyl(2)N'nitrosomethylurea,C8H15N3O7,CHEBI:9288,N-D-G,NDG,T1507,1500543,Prestw-732,Streptozocin,STREPTOZOSIN,Streptozotocin
}

> <pdid>
PD001753

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{29327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    6.3561   -3.2053    0.0000 Br  0  5
   -0.2015   -0.3620    0.0000 O   0  0
    0.2232   -1.8007    0.0000 C   0  0
   -0.8113   -2.8880    0.0000 C   0  0
   -0.3871   -4.3268    0.0000 C   0  0
   -1.4210   -5.4135    0.0000 C   0  0
   -2.8791   -5.0615    0.0000 C   0  0
   -3.3033   -3.6227    0.0000 C   0  0
   -2.2694   -2.5360    0.0000 C   0  0
   -1.2357   -1.4487    0.0000 C   0  0
   -2.5789   -2.1165    0.0000 C   0  0
   -3.8288   -1.2872    0.0000 C   0  0
   -3.7355    0.2099    0.0000 C   0  0
   -2.3924    0.8777    0.0000 C   0  0
   -1.1425    0.0484    0.0000 C   0  0
    1.6772   -2.1500    0.0000 C   0  0
    1.4768   -0.6917    0.0000 C   0  0
    2.7462   -1.3512    0.0000 C   0  0
    2.9199   -2.6481    0.0000 N   0  3
    1.4302   -2.7866    0.0000 C   0  0
    0.3767   -3.8556    0.0000 C   0  0
    0.7748   -5.3027    0.0000 O   0  0
   -0.2786   -6.3716    0.0000 C   0  0
    0.1195   -7.8187    0.0000 C   0  0
   -0.9319   -8.8886    0.0000 C   0  0
   -0.5311  -10.3341    0.0000 C   0  0
    0.9212  -10.7097    0.0000 C   0  0
    1.9725   -9.6398    0.0000 C   0  0
    1.5717   -8.1944    0.0000 C   0  0
    1.9379   -3.9711    0.0000 C   0  0
    0.6295   -3.3761    0.0000 C   0  0
    4.4395   -3.1169    0.0000 C   0  0
    3.4818   -2.4389    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
 19 32  1  0
 32 33  1  0
 33 16  1  0
M  CHG  2   1  -1  19   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16573

> <plate>
PLATE 001

> <well>
B17

> <supplier_cmpd_name>
Umeclidinium bromide

> <ctcr_id>
11995

> <supplier_cmpd_id>
T4997

> <smiles>
[Br-].OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2

> <pd_targets>
{CHRM3,CHRM4,CHRM1,CHRM2,CHRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Umeclidinium bromide",869113-09-7,869113097,"Incruse Ellipta",GSK573719A,UNII-7AN603V4JV,UNII7AN603V4JV,"1-(2-(Benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)-1-quinuclidinium Bromide","1(2(Benzyloxy)eth
yl)4(hydroxydiphenylmethyl)1quinuclidinium Bromide",7AN603V4JV,GSK-573719A,GSK-573719,GSK573719,CHEMBL523299,"Umeclidinium brom",Umeclidi,T4997}

> <pdid>
PD016141

> <targets>
{"M1 mAChR","M2 mAChR","M3 mAChR","M4 mAChR","M5 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11519069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.5205    6.1100    0.0000 S   0  0
    2.0570    7.5366    0.0000 C   0  0
    0.5570    7.5366    0.0000 C   0  0
   -0.3247    8.7502    0.0000 Br  0  0
    0.0934    6.1100    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  7  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16574

> <plate>
PLATE 001

> <well>
B18

> <supplier_cmpd_name>
Lomeguatrib

> <ctcr_id>
5127

> <supplier_cmpd_id>
T2495

> <smiles>
Nc1nc(OCc2scc(Br)c2)c3[nH]cnc3n1

> <pd_targets>
{MGMT}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Damage Reversal","MGMT-mediated DNA damage reversal"}

> <broad_targets>
{MGMT}

> <broad_moa>
{"O6-alkylguanine-DNA alkyltransferase inhibitor"}

> <synonyms>
{ATRIN,Lomeguatrib,192441-08-0,192441080,PaTrin-2,PaTrin2,"PaTrin 2",Lomeguaritrib,6-((4-bromothiophen-2-yl)methoxy)-7H-purin-2-amine,6((4bromothiophen2yl)methoxy)7Hpurin2amine,UNII-S79265T71M,UNIIS79
265T71M,CHEMBL339133,2-Amino-6-((4-bromo-2-thienyl)methoxy)-9H-purine,2Amino6((4bromo2thienyl)methoxy)9Hpurine,"1H-Purin-2-amine, 6-((4-bromo-2-thienyl)methoxy)-","1HPurin2amine, 6((4bromo2thienyl)met
hoxy)",6-((4-b,6((4b,T2495,4359,S8056}

> <pdid>
PD003478

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{3025944}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.3884    1.5226    0.0000 C   0  0
    9.0919    0.7681    0.0000 N   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -4.0497    4.4250    0.0000 O   0  0
   -1.7974    5.7210    0.0000 N   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -2.4995    8.4432    0.0000 C   0  0
   -3.7985    7.6931    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 16 23  2  0
 23 24  1  0
 23 25  1  0
 25 14  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16575

> <plate>
PLATE 001

> <well>
B19

> <supplier_cmpd_name>
LY2119620

> <ctcr_id>
11996

> <supplier_cmpd_id>
T6575

> <smiles>
CN1CCN(CC1)C(=O)COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl

> <pd_targets>
{CHRM4,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY2119620,886047-22-9,886047229,LY-2119620,"LY 2119620",CHEMBL4089376,C19H24ClN5O3S,2CU,GTPL6938,SCHEMBL12049534,HMS3886J13,BCP11632,EX-A1875,EXA1875,2160AH,BDBM50265999,s7366,ZINC43129836,AKOS027288
959,CCG-269103,CCG269103,SB19524,NCGC00386411-02,NCGC0038641102,AK260703,BS-18215,BS18215,HY-1588,HY1588,T6575}

> <pdid>
PD021557

> <targets>
{"M2 mAChR","M4 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{57664406}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -3.8911    9.7534    0.0000 C   0  0
   -5.1878   10.5074    0.0000 O   0  0
   -2.5892   10.5001    0.0000 N   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2822   12.7477    0.0000 C   0  0
   -1.2770   14.2485    0.0000 C   0  0
    0.0231   14.9967    0.0000 C   0  0
    0.0252   16.4967    0.0000 C   0  0
   -1.2727   17.2486    0.0000 C   0  0
   -1.2706   18.7486    0.0000 Cl  0  0
   -2.5728   16.5004    0.0000 C   0  0
   -2.5750   15.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16576

> <plate>
PLATE 001

> <well>
B20

> <supplier_cmpd_name>
YU238259

> <ctcr_id>
11665

> <supplier_cmpd_id>
T4339

> <smiles>
COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCc3ccc(Cl)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YU238259,1943733-16-1,1943733161,YU-238259,SCHEMBL17912765,BCP20794,EX-A1829,EXA1829,s8379,ZINC669685255,CCG-269331,CCG269331,BS-16400,BS16400,HY-19977,HY19977,AK00779519,CS-0017546,CS0017546,T4339}

> <pdid>
PD078310

> <targets>
{HDR,DNA-PK}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{121473004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16577

> <plate>
PLATE 001

> <well>
B21

> <supplier_cmpd_name>
Nortriptyline hydrochloride

> <ctcr_id>
5327

> <supplier_cmpd_id>
T1327

> <smiles>
[H+].[Cl-].CNCCC=C1c2ccccc2CCc3ccccc13

> <pd_targets>
{CYP3A4,ADRA2A,CHRM2,DRD2,SLC6A4,KCNJ10,CYP2D4,CYP2D6,HRH2,CYP2D3,ADRA1A,CYP1A2,HTR6,TSHR,CYP2C19,THPO,HTR1A,HTR2C,SLC6A2,SLC6A3,RET,CHRM5,HRH1,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR3A,HTR3B,HTR4,HTR5A,HTR
5B,HTR7,LMNA,HTT,CHRM1,CYP2D26,CYP2C8,ADRA1B,SIGMAR1,CHRM3,TP53,CHRM4,AMPC,PMP22,MAPT,FTL,KMT2A,MEN1,NPSR1,MTOR,DRD3,ADRA2B,ADRA1D,ADRA2C,KCNJ5,KCNJ6,ADRB1,ADRB2,ADRB3,PGRMC1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Ion channel","Unclassified protein","Other nuclear protein","Transcription factor","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A
 G protein-coupled receptor","Electrochemical transporter","Voltage-gated ion channel",Kinase,Hydrolase,Reader,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","SLC superfamily of 
solute carriers","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrome P450 family 3A","Monoamine recep
tor","SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 2C","TK
 protein kinase group","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 3A4","Adrenergic receptor","Acetylcholine receptor","Dopamine receptor","Cytochrome P45
0 2D18","Cytochrome P450 2D6","Histamine receptor","Cytochrome P450 2D3","Cytochrome P450 1A1","Serotonin receptor","Cytochrome P450 2C19","Tyrosine protein kinase Ret family","Cytochrome P450 2D2","C
ytochrome P450 2C8","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Catalytic rece
ptors","Sigma receptors","Kinases (EC 2.7.x.x)","CYP3 family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Dopamine receptors","SLC6 neurotransmitter transporter family","Potassium channels",
"CYP2 family: drug metabolising subset","Histamine receptors","CYP1 family","5-Hydroxytryptamine receptors","Glycoprotein hormone receptors","Receptor kinases","Neuropeptide S receptor",Atypical,"Mono
amine transporter subfamily","Inwardly rectifying potassium channels","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","FRAP sub
family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,Hemostasis,"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of lipids","Signa
ling by GPCR","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Nervous 
system development",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Membrane Trafficking","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Neurotr
ansmitter clearance","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Leishmania infection","Platelet Aggregation (Plug Formation)","SLC tr
ansporter disorders","Axon guidance","M Phase","Generic Transcription Pathway","SARS-CoV Infections","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","tra
ns-Golgi Network Vesicle Budding","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","GABA receptor activation","Cytochrome P450 - 
arranged by substrate type","Leishmania parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","RET sign
aling","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynapti
c events","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Biosynthesis of maresins","Amine ligand-binding receptors","GABA B receptor activation",Xenobiotics,"Anti-inflamma
tory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","R
egulation of TP53 Activity","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Dopamine receptors","Activation of GABAB receptors","CYP2E1 reactions","ADORA2B medi
ated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Histamine receptors","Nuclear Envelope (NE) Reassembly","Stabiliz
ation of p53","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Env
elope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD2,HRH1,HTR1A,HTR2A,HTR2C,HTR6,KCNJ10,PGRMC1,SIGMAR1,SLC6A2,SLC6A4}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"Nortriptyline hydrochloride",894-71-3,894713,"894 71 3",Pamelor,"Desmethylamitriptyline hydrochloride",Allegron,Nortrilen,Altilev,"Nortriptyline Hcl","Nortriptyline (hydrochloride)",Acetexa,Sensival
,Vividyl,"Aventyl allegron","Ateben hydroch",SAM002554915,Prestw-254,CPD000058486}

> <pdid>
PD009970

> <targets>
{Apoptosis,Autophagy,Drug Metabolite}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{441358,657214,13468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16578

> <plate>
PLATE 001

> <well>
B22

> <supplier_cmpd_name>
Fluorocytosine

> <ctcr_id>
10996

> <supplier_cmpd_id>
T0986

> <smiles>
Nc1c(F)cnc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorocytosine,5Fluorocytosine,flucytosine,2022-85-7,2022857,Ancobon,Ancotil,5-Fluorocystosine,5Fluorocystosine,5-FC,5FC,Flucytosin,Fluocytosine,5-Fluorocytosin,5Fluorocytosin,Fluorocytosine,Fluorc
ytosine,Alcobon,4-Amino-5-fluoropyrimidin-2(1H)-one,4Amino5fluoropyrimidin2(1H)one,"Ro 2-9915","Ro 29915",Flucytosinum,4-Amino-5-fluoro-2(1H)-p,4Amino5fluoro2(1H)p,T0986}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3366}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16579

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Thiodiglycol

> <ctcr_id>
1502

> <supplier_cmpd_id>
T0329

> <smiles>
OCCSCCO

> <pd_targets>
{TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{thiodiglycol,"2,2'-Thiodiethanol","2,2'Thiodiethanol",111-48-8,111488,Thiodiethanol,"Thiodiethylene glycol",Tedegyl,"Bis(2-hydroxyethyl) sulfide","Bis(2hydroxyethyl) sulfide","Kromfax solvent","Ethan
ol, 2,2'-thiobis-","Ethanol, 2,2'thiobis","2,2'-THIOBISETHANOL","2,2'THIOBISETHANOL",Bis(2-hydroxyethyl)sulfide,Bis(2hydroxyethyl)sulfide,"2,2'-Thiodiglycol","2,2'Thiodiglycol","Glyecine A",T0329,1503
325,Thiodiglycol,THIODIGLYCOL}

> <pdid>
PD000998

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{5447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16580

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Lupetidin

> <ctcr_id>
10901

> <supplier_cmpd_id>
T1007

> <smiles>
CC1CCCC(C)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2,6-Dimethylpiperidine","2,6Dimethylpiperidine",Nanofin,504-03-0,504030,"2,6-Lupetidine","2,6Lupetidine",Lupetidin,Lupetidine,Naniopinum,"Piperidine, 2,6-dimethyl-","Piperidine, 2,6dimethyl",Nanophi
n,Nanophine,Nanophyn,"2,6-Dimethyl-Piperidine","2,6DimethylPiperidine","NSC 63890",UNII-329I5805BP,UNII329I5805BP,MFCD00066304,329I5805BP,Naniopine,Piperidin,T1007}

> <pdid>
PD002512

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{68843}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -10.4059    2.9818    0.0000 C   0  0
    6.3982   -1.1342    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16581

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
VU 0357017 hydrochloride

> <ctcr_id>
11997

> <supplier_cmpd_id>
T3619

> <smiles>
CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1C.Cl

> <pd_targets>
{CHRM1,CHRM2,CHRM5,CHRM4,DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VU 0357017 Hydrochloride",1135242-13-5,1135242135,"1135242 13 5","vu0357017 hydrochloride",VU0357017,"VU0357017 (hydrochloride)","VU0357017 HCl","VU0357017 monohydrochloride",C18H27N3O3.HCl,"VU-0357
017 hydrochloride","VU0357017 hydrochloride","VU 0357017 hydrochloride",CHEMBL1559151,DTXSID10648417,"VU 035",T3619}

> <pdid>
PD070065

> <targets>
{M1 mAChR,mAChR}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25010775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.5023   -4.1328    0.0000 H   0  3
    9.0023   -4.1328    0.0000 Cl  0  5
    6.4851   -9.7648    0.0000 C   0  0
    6.4868   -8.2648    0.0000 C   0  0
    5.1884   -7.5121    0.0000 N   0  0
    3.8860   -8.2579    0.0000 C   0  0
    2.5891   -7.5042    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16582

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Adiphenine hydrochloride

> <ctcr_id>
4282

> <supplier_cmpd_id>
T0072

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2

> <pd_targets>
{CYP1A2,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ALDH1A1,CYP3A4,LMNA,CYP2D6,HRH1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochr
ome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Acetylcholine receptor","C
ytochrome P450 3A4","Cytochrome P450 2D6","Histamine receptor","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP1 family","CYP3 family","CYP2 family: drug metabolising subset","Histamine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Phase I - Functionalization of compounds","Biosynthesis of specialized prores
olving mediators (SPMs)","M Phase","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A
/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Amine ligand-binding receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthes
is of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Transmission across Chemical S
ynapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream 
of NMDARs"}

> <broad_targets>
{CHRNA1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW7,AKOS026749779,"Adiphenine hydrochloride",50-42-0,50420,"ADIPHENINE HCL",Patrovina,Sentiv,Spasnil,"Adiphenine (hydrochloride)","Trasentin hydrochloride","Adiphenine chloride","Adiphen hydrochlo
ride","Difacil hydrochloride","Adifenin hydrochloride",Dip,1503073,Prestw-75,"ADIPHENINE HYDROCHLORIDE"}

> <pdid>
PD013363

> <targets>
{}

> <classes>
{"muscle relaxant (smooth)"}

> <pubchem_cids>
{657315,5763,44655968}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    7.4012    5.5245    0.0000 O   0  0
    6.4359    4.3764    0.0000 C   0  0
    6.9475    2.9663    0.0000 C   0  0
    5.9822    1.8182    0.0000 C   0  0
    4.5052    2.0800    0.0000 C   0  0
    3.9936    3.4901    0.0000 C   0  0
    2.5167    3.7521    0.0000 O   0  0
    4.9589    4.6383    0.0000 C   0  0
    3.2063    1.3282    0.0000 C   0  0
    1.9067    2.0773    0.0000 O   0  0
    3.2069   -0.1726    0.0000 C   0  0  1  0  0  0
    4.1693   -1.3232    0.0000 C   0  0  1  0  0  0
    3.6540   -2.7319    0.0000 C   0  0
    2.1764   -2.9900    0.0000 C   0  0
    1.6611   -4.3988    0.0000 C   0  0
    1.2140   -1.8394    0.0000 C   0  0
    1.7292   -0.4306    0.0000 C   0  0  2  0  0  0
    0.4295    0.3197    0.0000 C   0  0
    0.4295    1.8197    0.0000 C   0  0
    1.7285    2.5698    0.0000 O   0  0
   -0.8695    2.5697    0.0000 C   0  0
   -2.1686    1.8197    0.0000 C   0  0
   -3.4676    2.5697    0.0000 O   0  0
   -2.1686    0.3197    0.0000 C   0  0
   -0.8695   -0.4303    0.0000 C   0  0
   -0.8695   -1.9303    0.0000 O   0  0
   -2.1685   -2.6803    0.0000 C   0  0
   -3.4676   -1.9303    0.0000 C   0  0
   -4.7689   -2.6780    0.0000 C   0  0
   -6.0676   -1.9258    0.0000 C   0  0
   -7.3689   -2.6735    0.0000 C   0  0
   -7.3729   -4.1735    0.0000 C   0  0
   -8.6661   -1.9204    0.0000 C   0  0
   -3.4676   -0.4303    0.0000 C   0  0
   -4.7666    0.3197    0.0000 O   0  0
   -2.1685   -4.1810    0.0000 C   0  0
   -3.4688   -4.9291    0.0000 C   0  0
   -3.4711   -6.4291    0.0000 C   0  0
   -2.1733   -7.1811    0.0000 C   0  0
   -2.1757   -8.6811    0.0000 O   0  0
   -0.8731   -6.4332    0.0000 C   0  0
   -0.8707   -4.9332    0.0000 C   0  0
    0.4296   -4.1853    0.0000 O   0  0
    5.6476   -1.0649    0.0000 C   0  0
    6.1608    0.3446    0.0000 C   0  0
    7.6380    0.6051    0.0000 C   0  0
    8.6022   -0.5440    0.0000 C   0  0
   10.0794   -0.2835    0.0000 O   0  0
    8.0891   -1.9535    0.0000 C   0  0
    6.6119   -2.2140    0.0000 C   0  0
    6.0989   -3.6235    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 11  9  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 28 34  1  0
 34 24  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
 42 43  1  0
 12 44  1  6
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 44  1  0
 50 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16583

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
kuwanon G

> <ctcr_id>
11998

> <supplier_cmpd_id>
T3S1612

> <smiles>
Oc1ccc(c(O)c1)C(=O)[C@H]5[C@@H](CC(C)=C[C@@H]5c4c(O)cc(O)c2c4OC(=C(C\C=C(/C)C)C2=O)c3ccc(O)cc3O)c6ccc(O)cc6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kuwanon G","Kuwanone G",75629-19-5,75629195,"moracenin b",CHEBI:6146,Kuwanon,"kumanon G",CHEMBL444942,SCHEMBL20211451,DTXSID40226540,HY-N4247,HYN4247,ZINC4098552,MFCD05662262,CS-0032528,CS0032528,C1
0099,Q15634181,T3S1612,"kuwanon G"}

> <pdid>
PD124427

> <targets>
{¦Á-glucosidase,PTP1B,AChE,BChE,Bacterial,Bombesin Receptor}

> <classes>
{Metabolism,Proteases/Proteasome,Neuroscience,Anti-infection,GPCR/G Protein}

> <pubchem_cids>
{5281667}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16584

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Terfenadine

> <ctcr_id>
6764

> <supplier_cmpd_id>
T1266

> <smiles>
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{KCNH2,CYP3A4,MAPT,RORC,CHRM1,GMNN,FTL,CYP2J2,HRH1,PMP22,BLM,HTT,THPO,GAA,ADRA1A,ADRA1B,ADRA1D,LMNA,KMT2A,MEN1,NPSR1,ABCB1,KCNH1,LUXR,NFO,ABCB1A,DRD3,HTR2A,HTR2B,HTR2C,SCN5A,CACNA1C,MTOR,ADRA2C,SLC6A2
,ABCB1B,CCR5,SLC6A3,CACNA1D,CACNA1F,CACNA1S,DRD2,TACR2,EGFR,FYN,HTR6,CHRM3,CHRM5,CHRM4,CHRM2,CYP1A2,CYP2D6,CYP2C19,HIF1A,LEF,XBP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Unclassified protein","Other nuclear protein","Epigenetic regulator",Transporter,"Voltage-gated ion channel"
,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,Reader,"Primary active transporter",Kinase,"Electrochemical transporter",Protease,"Potassium channels","Cytochrome
 P450 family 3","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"Peptide receptor (family A GPCR)","ATP-binding cassette","Voltage-gated sodium channel","V
oltage-gated calcium channel","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450 family 2","Metallo protease","Voltage-gated potassium channel","Cytochro
me P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Short peptide receptor (family A GPCR)","ABCB subfamily","Atypical protein kinase group","SLC06 neurotransmitter
 transporter family","Chemokine receptor","TK protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 3A4
","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Histamine receptor","Adrenergic receptor","Neuropeptide receptor","Dopamine receptor","Serotonin receptor","Atypical
 protein kinase PIKK family","CC chemokine receptor","Neurokinin receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytoc
hrome P450 2C19","Metallo protease M34 family","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","ATP-binding cassette tra
nsporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Potassium channels","CYP3 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (musc
arinic)","CYP2 family: drug metabolising subset","Histamine receptors","Neuropeptide S receptor","ABCB subfamily",Adrenoceptors,"Dopamine receptors","5-Hydroxytryptamine receptors","Voltage-gated sodi
um channels","Voltage-gated calcium channels",Atypical,"SLC6 neurotransmitter transporter family","Chemokine receptors","Tachykinin receptors","Receptor kinases","CYP1 family","Voltage-gated potassium
 channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyr
osine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Neuronal System","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Vesicle-mediated transport","Developmental Biology","DNA Repair",Hemostasis,Dis
ease,"Cellular responses to external stimuli","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR",Mitotic,"Membran
e Trafficking","Biological oxidations","Nervous system development","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Diseases of metabolism","Infectious disease","Ab
acavir transport and metabolism","Potassium Channels","Disorders of transmembrane transporters","Cellular responses to stress","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Mitotic G1 phase and G1/S transition","trans-Golgi Network 
Vesicle Budding","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Disease
s of carbohydrate metabolism","M Phase","Leishmania infection","Abacavir transmembrane transport","Voltage gated Potassium channels","Axon guidance","SLC transporter disorders","HIV Infection","GPCR d
ownstream signalling","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional
 regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","L1CAM interactio
ns","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","HIV Life Cycle","Defective SLC6A3 causes Parkinsonism-dystonia 
infantile (PKDYS)","G alpha (q) signalling events","Host Interactions of HIV factors","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins"
,"Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Activation of the pre-replicative complex","Fa
tty acids","HDR through Homologous Recombination (HRR)","Regulation of MECP2 expression and activity","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Anti-inflammatory response favouring 
Leishmania parasite infection","Interaction between L1 and Ankyrins","NCAM1 interactions","Regulation of TP53 Activity","Early Phase of HIV Life Cycle","Peptide ligand-binding receptors","Gastrin-CREB
 signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Muscari
nic acetylcholine receptors","Histamine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production",Adrenocepto
rs,"Dopamine receptors","Serotonin receptors","Regulation of TP53 Expression and Degradation","Binding and entry of HIV virion","Tachykinin receptors bind tachykinins","EGFR Transactivation by Gastrin
","Nef and signal transduction","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of N
uclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Metabolism of proteins","Unfolded Protein Response (UPR)","ATF6 (ATF6-alpha) activates chaperones","ATF6 (ATF6-alpha) activates chap
erone genes"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{terfenadine,50679-08-8,50679088,Seldane,Ternadin,Triludan,Teldane,Allerplus,Teldanex,Aldaban,Terdin,Terfenadina,"RMI 9918",RMI-9918,RMI9918,MDL-9918,MDL9918,MFCD00079622,CHEMBL17157,MLS000028499,CHEB
I:9453,Cyater,Terfen,NCGC00016064-04,NCGC0001606404,NCGC00016064-06,NCGC0001606406,Terfenadinum,SMR,T1266,1503708,Prestw-138,Terfenadine,TERFENADINE}

> <pdid>
PD000887

> <targets>
{Apoptosis,Caspase,Histamine Receptor,Na+/Ca2+ Exchanger,Potassium Channel}

> <classes>
{H1 antihistamine,nonsedating,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5405}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0
   -4.3959    1.5043    0.0000 C   0  0
   -4.0616    2.9083    0.0000 C   0  0
   -5.3820    2.3902    0.0000 O   0  0
    0.3779    1.1636    0.0000 O   0  0
    0.8153   -0.2720    0.0000 C   0  0
   -0.2091   -1.3677    0.0000 O   0  0
    2.2771   -0.6120    0.0000 C   0  0
    3.2999    0.4864    0.0000 C   0  0
    2.8611    1.9208    0.0000 O   0  0
    2.7145   -2.0477    0.0000 C   0  0
    4.1751   -2.3896    0.0000 C   0  0
    4.6093   -3.8253    0.0000 C   0  0
    3.5830   -4.9193    0.0000 C   0  0
    2.1225   -4.5775    0.0000 C   0  0
    1.6883   -3.1417    0.0000 C   0  0
    7.1093   -0.6796    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10  8  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16585

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Scopolamine HBr

> <ctcr_id>
1258

> <supplier_cmpd_id>
T2725

> <smiles>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br

> <pd_targets>
{MACHR-A,CHRM2,CHRM4,CHRM3,CHRM5,CHRM1,SI,RORC,NFO,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Reader,"Small molecule receptor (family A GPCR)","Nuclear h
ormone receptor subfamily 1",Bromodomain,"Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Acetylcholine receptors (muscarinic)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","GPCR ligand binding","Diseases of carbohydrate metaboli
sm","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Intestinal saccharidase deficiencies","Transcriptional regulation by RUNX3","Amine ligand-binding receptors","RUNX3 Regulate
s Immune Response and Cell Migration","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,SI}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Scopolamine hydrobromide",114-49-8,114498,"114 49 8","Scopolamine HBr",Scopos,Beldavrin,Scopamin,Tranaxine,Hyosol,"Hyoscine bromide","(-)-Scopolamine hydrobromide","()Scopolamine hydrobromide","( ) 
Scopolamine hydrobromide","Scopolamine (hydrobromide)","Scopolaminium bromide",UNII-R3K67DRL3J,UNIIR3K67DRL3J,"UNII R3K67DRL3J",Scopolammon,1500534,"SCOPOLAMINE HYDROBROMIDE"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{"treatment of motion sickness",anticholinergic}

> <pubchem_cids>
{6603108}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    7.7003    1.6096    0.0000 Br  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.5611    2.3779    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  1  0  0  0
   -6.3238    3.9802    0.0000 C   0  0  2  0  0  0
   -7.7858    3.6531    0.0000 O   0  0
   -8.8026    4.7570    0.0000 C   0  0
   -8.3548    6.1886    0.0000 C   0  0
  -10.2664    4.4294    0.0000 O   0  0
   -6.4799    6.6470    0.0000 N   0  3
   -7.9799    6.6344    0.0000 C   0  0
   -5.0005    6.6221    0.0000 C   0  0
   -4.2602    7.9267    0.0000 C   0  0
   -5.0198    9.2201    0.0000 C   0  0
   -6.5198    9.2089    0.0000 C   0  0
   -7.2601    7.9043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  1  0
 32  8  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16586

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Vecuronium bromide

> <ctcr_id>
4603

> <supplier_cmpd_id>
T1594

> <smiles>
[Br-].CC(=O)O[C@H]1CC2CCC3C(CC[C@@]4(C)C3C[C@@H]([C@@H]4OC(C)=O)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1N6CCCCC6

> <pd_targets>
{SLC47A2,SLC47A1,SLC22A2,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","SLC47 family of multidrug and toxin extrusi
on transporters","SLC22 family of organic cation and anion transporters","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Ligand-gated ion channels","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion tra
nsporters","Nicotinic acetylcholine receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Transport of bile salts and organic acids","metal ions and amine compo
unds","Neurotransmitter receptors and postsynaptic signal transmission","Organic cation/anion/zwitterion transport","Acetylcholine binding and downstream events","Organic cation transport","Postsynapt
ic nicotinic acetylcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{Pharmakon1600-01505709,Pharmakon160001505709,NSC759184,CCG-213525,CCG213525,NSC-759184,SR-05000001948,SR05000001948,SR-05000001948-1,SR050000019481,T1594,1505709,"Vecuronium bromide","VECURONIUM BROM
IDE"}

> <pdid>
PD009547

> <targets>
{}

> <classes>
{"neuromuscular blocker"}

> <pubchem_cids>
{9852338}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Br  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 N   0  3
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16587

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Neostigmine bromide

> <ctcr_id>
2531

> <supplier_cmpd_id>
T1624

> <smiles>
[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C

> <pd_targets>
{BCHE,ACHE,LMNA,CHRM1,AMPC,KMT2A,MEN1,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Peptide recepto
r (family A GPCR)","Monoamine receptor","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Metabolism of lipids",Mitotic,"Signaling by GPCR","Infectious disease","Phospholipid metabolism","M Phase","GPCR ligand binding","Leishmania inf
ection","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Synthesis of PC","Mitotic Anaphase","Amine
 ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammat
ory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{neo-Proserin,neoProserin,"Proserine bromide","Stigmanol bromide","Synstigmin bromide","neostigmine bromide",114-80-7,114807,"Eustigmin bromide","Neoserine bromide","Leostigmine bromide","Kirkstigmine
 bromide","Philostigmin bromide",Prostigmin,3-((Dime,3((Dime,T1624,1500428,Prestw-468,"Neostigmine bromide","NEOSTIGMINE BROMIDE"}

> <pdid>
PD009515

> <targets>
{}

> <classes>
{cholinergic}

> <pubchem_cids>
{8246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -1.8751    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2494    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16588

> <plate>
PLATE 001

> <well>
C12

> <supplier_cmpd_name>
2-Pyridinealdoxime methochloride

> <ctcr_id>
5874

> <supplier_cmpd_id>
T1111

> <smiles>
[Cl-].C[n+]1ccccc1C=NO

> <pd_targets>
{ACHE,KDM4E,TSHR,BCHE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Hydrolase,Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Glycohorm
one receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Phospholipid metabolism","Leishmania infection","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Synthesis
 of PC","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{T1111,Prestw-943,"2-Pyridinealdoxime methochloride","Pralidoxime chloride"}

> <pdid>
PD010052

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{45006123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   10.1964   -3.3806    0.0000 Cl  0  0
    7.6964   -3.3806    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.3022   -5.2504    0.0000 C   0  0
    2.6024   -5.9984    0.0000 C   0  0
    3.9003   -5.2463    0.0000 C   0  0
    3.8979   -3.7463    0.0000 C   0  0
    5.1957   -2.9942    0.0000 Br  0  0
    2.5976   -2.9984    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 N   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -7.7920   -6.0070    0.0000 N   0  0
   -9.0935   -5.2612    0.0000 C   0  0
  -10.3902   -6.0154    0.0000 C   0  0
  -10.3854   -7.5153    0.0000 O   0  0
   -9.0840   -8.2612    0.0000 C   0  0
   -7.7874   -7.5071    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 12 20  2  0
 20  4  1  0
 20  8  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16589

> <plate>
PLATE 001

> <well>
C13

> <supplier_cmpd_name>
ABT-702 dihydrochloride

> <ctcr_id>
998

> <supplier_cmpd_id>
T4668

> <smiles>
Cl.Cl.Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5

> <pd_targets>
{ADK,OPRD1,CHRM1,TACR2,OPRK1,SLC6A3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Transferase,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SL
C superfamily of solute carriers","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Opioid receptor","Acetylcholine receptor","Neurokinin recep
tor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Adenosine turnover","G protein-coupled receptors","SLC superfamily of solute carriers","Opioid receptors","Acetylcholine receptors (muscarinic)","Tachykinin receptors"
,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Metabolism of nucleotides","Signaling by GPCR","RNA Polymerase II Transcription","Disorders of transmembrane transporters",
"Nucleotide salvage","GPCR ligand binding","Generic Transcription Pathway","SLC transporter disorders","Purine salvage","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","De
fective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Peptide ligand-binding receptors","Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Muscarinic acetylc
holine receptors","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADK}

> <broad_moa>
{"adenosine kinase inhibitor"}

> <synonyms>
{"ABT 702 dihydrochloride","Adenosine Kinase Inhibitor","ABT-702 dihydrochloride","ABT702 dihydrochloride",1188890-28-9,1188890289,214697-26-4,214697264,"ABT702 2HCl","ABT-702 HCl","ABT702 HCl","ABT-7
02 2HCl","1188890-28-9 (HCl)","1188890289 (HCl)",DTXSID901017168,HMS3229B01,BCP20900,BCP26047,EX-A2617,EXA2617,T4668,"EMD 116890",116890}

> <pdid>
PD016398

> <targets>
{"Adenosine Kinase Inhibitor","Adenosine Kinase"}

> <classes>
{Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16760265}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16590

> <plate>
PLATE 001

> <well>
C14

> <supplier_cmpd_name>
Pentyl nitrite

> <ctcr_id>
11999

> <supplier_cmpd_id>
T4541

> <smiles>
CCCCCON=O

> <pd_targets>
{NPR1}

> <pathway_gtopdb>
{Enzyme,Lyase,"Guanylate cyclase","Receptor guanylate cyclase"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Transmembrane guanylyl cyclases"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Physiological factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pentyl nitrite","Amyl nitrite",463-04-7,463047,"n-Amyl nitrite","nAmyl nitrite","n-Pentyl nitrite","nPentyl nitrite",Nitramyl,"Nitrous acid, pentyl ester","Pentyl alcohol, nitrite","nitrous acid pen
tyl ester",UNII-H2HUX79FYK,UNIIH2HUX79FYK,H2HUX79FYK,CHEBI:55344,Pentylnitrite,"CCRIS 763",EIN,T4541}

> <pdid>
PD009647

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10026}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    8.7657    0.7487    0.0000 Br  0  5
   -2.4932   -2.7883    0.0000 C   0  0
   -2.1940   -3.7425    0.0000 C   0  0
   -3.2095   -4.8465    0.0000 O   0  0
   -0.7292   -4.0692    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -2.5988    6.0004    0.0000 N   0  0
   -2.6013    7.5004    0.0000 C   0  0
   -3.9015    8.2483    0.0000 C   0  0
   -5.1993    7.4963    0.0000 O   0  0
   -5.1969    5.9963    0.0000 C   0  0
   -3.8967    5.2483    0.0000 C   0  0
    2.5192   -4.4342    0.0000 N   0  3
    1.0588   -4.5290    0.0000 C   0  0
    0.7400   -5.9948    0.0000 C   0  0
    2.0355   -6.7509    0.0000 C   0  0
    3.1550   -5.7524    0.0000 C   0  0
    4.0201   -4.4415    0.0000 C   0  0
    4.7649   -5.7445    0.0000 C   0  0
    6.2649   -5.7518    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 19 21  1  0
 21 10  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24  9  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   1  -1  32   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16591

> <plate>
PLATE 001

> <well>
C15

> <supplier_cmpd_name>
Rocuronium bromide

> <ctcr_id>
1403

> <supplier_cmpd_id>
T0156

> <smiles>
[Br-].CC(=O)OC1C(CC2C3CCC4CC(O)C(CC4(C)C3CCC12C)N5CCOCC5)[N+]6(CCCC6)CC=C

> <pd_targets>
{CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2,CHRM2,HTR3A}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","5HT3 receptor","Nicoti
nic acetylcholine receptor alpha subunit","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Transmission across Chemical Synapses","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Acetylchol
ine binding and downstream events","Class A/1 (Rhodopsin-like receptors)","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Highly calcium permeable postsynaptic nicot
inic acetylcholine receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM2,CHRNA2,HTR3A}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"119302-91-9 (bromide)","119302919 (bromide)",AKOS015895262,FT-0631094,FT0631094,A804251,T0156,S1397,"Rocuronium bromide","Rocuronium Bromide"}

> <pdid>
PD010055

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22058233}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16592

> <plate>
PLATE 001

> <well>
C16

> <supplier_cmpd_name>
Atropine

> <ctcr_id>
7010

> <supplier_cmpd_id>
T0375

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CFTR,CHRM3,CHRM2,GPM3,CHRM4,CHRM1,CHRM5,MAPT,ACHE,ADRA2A,NACHRALPHA5,ADRA1D,HTR2C,SLC22A1,GLRA1,AMPC,LMNA,KDM4E,BLM,POLB}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other ion channel","Family A G protein-coupled receptor","Chloride channel","Small molecule receptor (family A GPCR)","Cystic fibrosis transmembrane conductance reg
ulator","Monoamine receptor","Acetylcholine receptor","Other cytosolic protein",Enzyme,Transporter,Hydrolase,"Ligand-gated ion channel","Electrochemical transporter","Nicotinic acetylcholine receptor"
,"SLC superfamily of solute carriers","Glycine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor","Other nuclear protein","Epigenetic regulato
r",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other ion channels","G protein-coupled receptors","Chloride channels","Acetylcholine receptors (muscarinic)",CFTR,Enzymes,Transporters,"Acetylcholine turnover","SLC superfam
ily of solute carriers","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC22 family of organic cation and anion transporters","Glycine receptors","Organic cation transporte
rs (OCT)","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Autophagy,"Signal Transduction",Macroautophagy,"Signaling by GPCR","Selective autophagy","GPCR ligand binding",Aggrephagy,"Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Musc
arinic acetylcholine receptors","Neuronal System",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Neuro
transmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Synthesis of PC","Organic cation transport","Activation of AMPK
 downstream of NMDARs",Adrenoceptors,"Serotonin receptors","Cell Cycle","DNA Repair",Mitotic,"DNA Double-Strand Break Repair","Base Excision Repair","M Phase","Homology Directed Repair","Resolution of
 Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand E
xchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{ATROPINE,dl-Hyoscyamine,dlHyoscyamine,"dl Hyoscyamine","Tropine tropate",Atropin,Atropen,dl-Tropyltropate,dlTropyltropate,"dl Tropyltropate",Atropinol,Eyesules,Isopto-atropine,Isoptoatropine,"Isopto 
atropine","Troyl tropate",51-55-8,51558,"51 55",SAM002554885,CPD001906768}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{174174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    9.9701    3.5733    0.0000 H   0  3
    7.4701    3.5733    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5428    7.0227    0.0000 C   0  0
   -1.7883    8.3192    0.0000 C   0  0
   -0.2883    8.3139    0.0000 N   0  0
    0.4571    7.0123    0.0000 C   0  0
   -0.2974    5.7159    0.0000 C   0  0
    0.4693    9.6095    0.0000 C   0  0
    1.9701    9.6022    0.0000 C   0  0
    2.7291   10.8960    0.0000 C   0  0
    4.2291   10.8856    0.0000 C   0  0
    4.9701    9.5814    0.0000 C   0  0
    4.2111    8.2876    0.0000 C   0  0
    2.7111    8.2980    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16593

> <plate>
PLATE 001

> <well>
C17

> <supplier_cmpd_name>
Donepezil HCl

> <ctcr_id>
472

> <supplier_cmpd_id>
T6478

> <smiles>
[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC

> <pd_targets>
{ACHE,BCHE,CHAT,BACE1,SIGMAR1,MAOB,CYP3A4,KCNH2,HRH3,KDM4E,ABCB11,ABCC4,ABCB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,HTR2A,NOS1,TNFAIP6,IL1B,NFKB1,NFKB2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator",Transporter,"Secreted protein",Hydrolase,Transferase,Protease,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Family A G 
protein-coupled receptor",Eraser,"Primary active transporter","Ligand-gated ion channel","Aspartic protease","Cytochrome P450 family 3","Potassium channels","Small molecule receptor (family A GPCR)","
Lysine demethylase","ATP-binding cassette","Voltage-gated calcium channel","Ionotropic glutamate receptor","Aspartic protease AA clan","Cytochrome P450 family 3A","Voltage-gated potassium channel","Mo
noamine receptor","Jumonji domain-containing","ABCB subfamily","ABCC subfamily","NMDA receptor","Aspartic protease A1A subfamily","Cytochrome P450 3A4","Histamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels",Receptors,Transporters,"Acetylcholine turnover","Peptidases and proteinases","Sigma receptors","Catecholamine turnover","Cytochrome P450","Voltage-gated
 ion channels","G protein-coupled receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","L-Arginine turnover","AA: Aspartic (A) Peptidases","CYP3 family","Potassium channe
ls","Histamine receptors","1.14.11.- Histone demethylases","ABCB subfamily","ABCC subfamily","5-Hydroxytryptamine receptors","Nitric oxide synthases","A1: Pepsin","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins",Disease,"Muscle contraction","Signal Transduction",Hemostasis,"Immune System","Metabolism of lipids","Amyloid fiber formation","Infectious disease","Biological oxi
dations","Cardiac conduction","Signaling by GPCR","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Platelet homeostasis","Innate Immune System","Phospholipid meta
bolism","SARS-CoV Infections","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism 
of steroids","Response to elevated platelet cytosolic Ca2+","Abacavir transmembrane transport","Nitric oxide stimulates guanylate cyclase","Neutrophil degranulation","Leishmania infection","Glyceropho
spholipid biosynthesis","Potential therapeutics for SARS","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Plat
elet degranulation","Cell recruitment (pro-inflammatory response)","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Amine ligand
-binding receptors","Synthesis of bile acids and bile salts","Purinergic signaling in leishmaniasis infection","Biosynthesis of maresin-like SPMs","Histamine receptors","Synthesis of bile acids and bi
le salts via 7alpha-hydroxycholesterol","Serotonin receptors"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{"Donepezil hydrochloride",120011-70-3,120011703,"Donepezil HCl",Aricept,BNAG,110119-84-1,110119841,E-2020,E2020,"Aricept ODT","E 2020",donepezilhcl,"Donepezil (Hydrochloride)","Donepezil, HCl",C24H30
ClNO3,CHEMBL1678,"120011-70-3 (HCl)","120011703 (HCl)",E2020;E-2020,E2020;E2020,DSSTox_CID_26,DSSToxCID26,DSSTox-CID-26,"DSSTox CID 26",T6478,T7041,SAM001246627,1504403,Donepezil,CPD000449292,"DONEPEZ
IL HYDROCHLORIDE"}

> <pdid>
PD005540

> <targets>
{}

> <classes>
{"acetylcholinesterase inhibitor (reversible)","cognitive enhancer"}

> <pubchem_cids>
{10916711,5741,44263804}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   14.4385   -0.9482    0.0000 H   0  3
   11.9385   -0.9482    0.0000 Br  0  5
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2098   -4.6537    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16594

> <plate>
PLATE 001

> <well>
C18

> <supplier_cmpd_name>
Homatropine Bromide

> <ctcr_id>
5485

> <supplier_cmpd_id>
T0177

> <smiles>
[H+].[Br-].CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <pd_targets>
{BLM,SMN1,TDP1,CHRM4,CHRM5,CHRM2,CHRM3,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Reader,Hydrolase,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Tudor doma
in","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Metabolism of RNA","Signal Transduction","DNA Double-Strand Break Repair","Metabolism of non-coding RNA","Signaling by GPCR","Homology Directed Repair","snRNP Assembly","Nonhomologous E
nd-Joining (NHEJ)","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR
)","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"HOMATROPINE HYDROBROMIDE","DL-Homatropine hydrobromide","DLHomatropine hydrobromide","Isopto Homatropine",51-56-9,51569,SR-01000075900,SR01000075900,C16H21NO3.HBr,"Tropine mandelate hydrobromide","H
omatropine HBr",homatropinhydrobromid,SCHEMBL41951,ARONIS24469,Tox21_500592,Tox21500592,Tox21-500592,"Tox21 500592",SBB0569,1500332,"HOMATROPINE BROMIDE"}

> <pdid>
PD006610

> <targets>
{}

> <classes>
{"anticholinergic (opthalmic)"}

> <pubchem_cids>
{5821,45033137,23146865}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    9.9701    3.5733    0.0000 H   0  3
    7.4701    3.5733    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5428    7.0227    0.0000 C   0  0
   -1.7883    8.3192    0.0000 C   0  0
   -0.2883    8.3139    0.0000 N   0  0
    0.4571    7.0123    0.0000 C   0  0
   -0.2974    5.7159    0.0000 C   0  0
    0.4693    9.6095    0.0000 C   0  0
    1.9701    9.6022    0.0000 C   0  0
    2.7291   10.8960    0.0000 C   0  0
    4.2291   10.8856    0.0000 C   0  0
    4.9701    9.5814    0.0000 C   0  0
    4.2111    8.2876    0.0000 C   0  0
    2.7111    8.2980    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16595

> <plate>
PLATE 001

> <well>
C19

> <supplier_cmpd_name>
Donepezil

> <ctcr_id>
472

> <supplier_cmpd_id>
T7041

> <smiles>
[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC

> <pd_targets>
{ACHE,BCHE,CHAT,BACE1,SIGMAR1,MAOB,CYP3A4,KCNH2,HRH3,KDM4E,ABCB11,ABCC4,ABCB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,HTR2A,NOS1,TNFAIP6,IL1B,NFKB1,NFKB2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator",Transporter,"Secreted protein",Hydrolase,Transferase,Protease,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Family A G 
protein-coupled receptor",Eraser,"Primary active transporter","Ligand-gated ion channel","Aspartic protease","Cytochrome P450 family 3","Potassium channels","Small molecule receptor (family A GPCR)","
Lysine demethylase","ATP-binding cassette","Voltage-gated calcium channel","Ionotropic glutamate receptor","Aspartic protease AA clan","Cytochrome P450 family 3A","Voltage-gated potassium channel","Mo
noamine receptor","Jumonji domain-containing","ABCB subfamily","ABCC subfamily","NMDA receptor","Aspartic protease A1A subfamily","Cytochrome P450 3A4","Histamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels",Receptors,Transporters,"Acetylcholine turnover","Peptidases and proteinases","Sigma receptors","Catecholamine turnover","Cytochrome P450","Voltage-gated
 ion channels","G protein-coupled receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","L-Arginine turnover","AA: Aspartic (A) Peptidases","CYP3 family","Potassium channe
ls","Histamine receptors","1.14.11.- Histone demethylases","ABCB subfamily","ABCC subfamily","5-Hydroxytryptamine receptors","Nitric oxide synthases","A1: Pepsin","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins",Disease,"Muscle contraction","Signal Transduction",Hemostasis,"Immune System","Metabolism of lipids","Amyloid fiber formation","Infectious disease","Biological oxi
dations","Cardiac conduction","Signaling by GPCR","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Platelet homeostasis","Innate Immune System","Phospholipid meta
bolism","SARS-CoV Infections","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism 
of steroids","Response to elevated platelet cytosolic Ca2+","Abacavir transmembrane transport","Nitric oxide stimulates guanylate cyclase","Neutrophil degranulation","Leishmania infection","Glyceropho
spholipid biosynthesis","Potential therapeutics for SARS","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Plat
elet degranulation","Cell recruitment (pro-inflammatory response)","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Amine ligand
-binding receptors","Synthesis of bile acids and bile salts","Purinergic signaling in leishmaniasis infection","Biosynthesis of maresin-like SPMs","Histamine receptors","Synthesis of bile acids and bi
le salts via 7alpha-hydroxycholesterol","Serotonin receptors"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{"Donepezil hydrochloride",120011-70-3,120011703,"Donepezil HCl",Aricept,BNAG,110119-84-1,110119841,E-2020,E2020,"Aricept ODT","E 2020",donepezilhcl,"Donepezil (Hydrochloride)","Donepezil, HCl",C24H30
ClNO3,CHEMBL1678,"120011-70-3 (HCl)","120011703 (HCl)",E2020;E-2020,E2020;E2020,DSSTox_CID_26,DSSToxCID26,DSSTox-CID-26,"DSSTox CID 26",T6478,T7041,SAM001246627,1504403,Donepezil,CPD000449292,"DONEPEZ
IL HYDROCHLORIDE"}

> <pdid>
PD005540

> <targets>
{}

> <classes>
{"acetylcholinesterase inhibitor (reversible)","cognitive enhancer"}

> <pubchem_cids>
{10916711,5741,44263804}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  3
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    8.9943   -0.7535    0.0000 S   0  0
    7.6950   -1.5031    0.0000 O   0  0
    8.9943    0.7465    0.0000 O   0  0
   10.2943   -1.5035    0.0000 O   0  0
   11.5936   -0.7539    0.0000 C   0  0
    7.6954   -0.0033    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 17 22  1  0
M  CHG  2   7   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16596

> <plate>
PLATE 001

> <well>
C20

> <supplier_cmpd_name>
Hodostin

> <ctcr_id>
11114

> <supplier_cmpd_id>
T1612

> <smiles>
c1(cc(ccc1)[N+](C)(C)C)OC(=O)N(C)C.S(=O)(=O)(OC)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{51-60-5,51605,"51 60 5","NEOSTIGMINE METHYLSULFATE",Normastigmin,Syntostigmin,Hodostin,"Neostigmine (methyl sulfate)",Neostigmeth,Polstigmine,Synstigmine,"Neostigmine metilsulfate","Neostigmine metho
sulfate","Neostigmine monomethyl s",T1612}

> <pdid>

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5824}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    8.9990    0.3638    0.0000 Cl  0  5
    6.4983   -0.7520    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4975   -2.2518    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 N   0  3
  -10.4029    2.9841    0.0000 C   0  0
   -9.1027    2.2366    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
  -15.5984    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16597

> <plate>
PLATE 001

> <well>
C21

> <supplier_cmpd_name>
Benzethonium chloride

> <ctcr_id>
5464

> <supplier_cmpd_id>
T0401

> <smiles>
[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1

> <pd_targets>
{RORC,CASP9,LMNA,FTL,HIF1A,CYP2D6,APAF1,KISS1R,TSHR,FFP,USP2,ALDH1A1,GROES,GROL,HSPD1,HSPE1,RAD52,KMT2A,MEN1,CYP3A4,MAPT,HTT,TP53,LEF,ADRA2C,CHRM1,SLC6A3,CHRM3,KCNH2,HTR2A,HTR2C,SLC6A4,CHRM2,CHRM4,FYN
,ADRA2B,SLC6A2,TACR2,ERBB2,ADRA2A,CHRM5,ACHE}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein","Epigenetic regulator",Transporter,"Ion channel","Nuclear receptor",Protease
,"Cytochrome P450","Family A G protein-coupled receptor",Transferase,Oxidoreductase,Reader,"Electrochemical transporter","Voltage-gated ion channel",Kinase,Hydrolase,"Nuclear hormone receptor subfamil
y 1","Cysteine protease","Cytochrome P450 family 2","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Metallo protease","Small molecule receptor (family A GPCR)","SLC superfam
ily of solute carriers","Potassium channels","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CD clan","Cytochrome P450 family 2D","Short peptide receptor (family A G
PCR)","Glycohormone receptor","Cysteine protease CA clan","Cytochrome P450 family 3A","Metallo protease MAE clan","Monoamine receptor","SLC06 neurotransmitter transporter family","Voltage-gated potass
ium channel","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C14 family","Cytochrome P450 2D6","RF amide receptor","Cysteine protease C19 family","
Cytochrome P450 3A4","Metallo protease M34 family","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor","Tyrosine protein kinase Src family","Neurokinin receptor","Tyrosine protein kina
se EGFR family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Peptidases and proteinases","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-ga
ted ion channels","Catalytic receptors","Acetylcholine turnover","1F. Retinoic acid-related orphans","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","Kisspeptin receptor","Glycop
rotein hormone receptors","CA: Cysteine (C) Peptidases","CYP3 family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","SLC6 neurotransmitter transporter family","Potassium channels","5-Hydroxytry
ptamine receptors","Receptor kinases","Tachykinin receptors","C14: Caspase","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","Voltage-gated potassium channels","TK: Tyrosine kinase
","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Programmed Cell Death","Cell Cycle","Vesicle-mediated transport","Cellular responses to external stimuli",Metabolism,"Signal Transduction",Disease,"DNA Repair","Neu
ronal System","Muscle contraction","Developmental Biology","RNA Polymerase II Transcription",Apoptosis,Mitotic,"Membrane Trafficking","Cellular responses to stress","Biological oxidations","Signaling 
by GPCR","Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Disorders of transmembrane transporters","Cardia
c conduction","Nervous system development","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","M Phase","trans-Golgi Network Vesicle Budding","Cellular response to hypoxia","Phase I - F
unctionalization of compounds","GPCR ligand binding","Leishmania infection","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and posts
ynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","SLC transporter disorders","Phase 3 - rapid repolarisation","Neurotransmitter clearance","HIV Infec
tion","Axon guidance","Phospholipid metabolism","Transcriptional regulation by RUNX3","Apoptotic factor-mediated response","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Tr
anscriptional Regulation by TP53","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and
 postsynaptic events","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins","Defective SLC6A3 causes Parkinsonism-dystonia infantile 
(PKDYS)","Serotonin clearance from the synaptic cleft","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","Semaphorin interactions","Glycerophospholipid biosynth
esis","RUNX3 Regulates Immune Response and Cell Migration","Cytochrome c-mediated apoptotic response","Mitotic Anaphase",Xenobiotics,"Peptide ligand-binding receptors","Anti-inflammatory response favo
uring Leishmania parasite infection","Regulation of TP53 Activity","HDR through Single Strand Annealing (SSA)","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 ex
pression and activity","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Synthes
is of PC","Formation of apoptosome","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Bio
synthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Nef and signal transduction",
"Tachykinin receptors bind tachykinins","Sema4D induced cell migration and growth-cone collapse","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation","Regulation o
f TP53 Degradation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"benzethonium chloride",121-54-0,121540,Phemeride,Quatrachlor,Hyamine,Benzethoniumchloride,"Phemerol Chloride","Hyamine 1622",Phemithyn,Disilyn,Kylacol,Diapp,"Polymine D","Benzetonium chloride","Anti
-germ 77","Antigerm 77","Benzethonii chloridum",Antis,T0401,1500138,Prestw-708,"Benzethonium chloride","BENZETHONIUM CHLORIDE"}

> <pdid>
PD013208

> <targets>
{nAChR}

> <classes>
{antiinfective (topical),Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{8478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16598

> <plate>
PLATE 001

> <well>
C22

> <supplier_cmpd_name>
Urethane

> <ctcr_id>
4936

> <supplier_cmpd_id>
T0051

> <smiles>
CCOC(N)=O

> <pd_targets>
{ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{6533-EP2274983A1,6533EP2274983A1,urethane,"ETHYL CARBAMATE",51-79-6,51796,Urethan,Ethylurethane,"Carbamic acid, ethyl ester","Carbamic acid ethyl ester","Ethyl urethane",Ethylcarbamate,Pracarbamine,L
eucethane,Pracarbamin,"Ethyl urethan",O-Ethylurethane,OEthylurethane,U-Compound,UCompound,Aeth,T0051,1503304,Urethane,URETHANE}

> <pdid>
PD001002

> <targets>
{}

> <classes>
{cytotoxic,antineoplastic}

> <pubchem_cids>
{5641}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 P   0  0
   -2.6073   -6.0025    0.0000 O   0  0
   -3.9074   -6.7502    0.0000 O   0  0
   -5.2051   -5.9984    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
 24 31  1  0
 31 17  1  0
 31 32  2  0
 32 14  1  0
 12 33  2  0
 33  7  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38  3  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16599

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Fostamatinib

> <ctcr_id>
848

> <supplier_cmpd_id>
T6115

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC

> <pd_targets>
{SYK,KDR,ADORA3,VMAT2,FAAH,SLC29A1,UGT1A1,PDE5A,ALOX5,CTSS,CTSL,ABL1,CDPK1,PKNB,RPS6KA6,TYK2,COQ8A,JAK1,MET,NIM1K,STK26,PRKACA,STK24,STK3,TEC,STK33,STK35,STK36,STK38,STK38L,STK39,TAOK1,TAOK2,TAOK3,TBK
1,TEK,TESK1,TGFBR1,TGFBR2,TIE1,TLK1,TLK2,TNIK,TNK1,TNK2,TNNI3K,TSSK1B,TTK,TXK,TYRO3,ULK1,ULK2,ULK3,WEE1,YES1,MAP3K19,MAP3K20,ZAP70,AAK1,ABL2,ACVR1,ACVR1B,COQ8B,ALK,ANKK1,AURKA,AURKB,AURKC,AXL,BLK,BMP2
K,BMPR1B,BMPR2,BMX,BRAF,BTK,CAMK1,CAMK1D,CAMK1G,CAMK2A,CAMK2B,CAMK2D,CAMK2G,CAMKK1,CAMKK2,CASK,CSN3,CDK1,CDC42BPG,CDK4,CDKL1,CDKL2,CHEK1,CHEK2,CIT,CLK1,CLK2,CLK3,CLK4,CSF1R,CSK,CSNK1A1,CSNK2A1,CSNK2A2
,DAPK1,DAPK2,DAPK3,DCLK1,DCLK2,DCLK3,DDR1,DDR2,DYRK1A,DYRK1B,EGFR,EIF2AK1,EIF2AK2,EIF2AK4,EPHA1,EPHA2,EPHA3,EPHA4,EPHA5,EPHA6,EPHA7,EPHA8,EPHB1,EPHB2,EPHB4,EPHB6,ERBB2,ERBB4,ERN1,FER,FES,FGFR1,FGFR2,F
GFR3,FGR,FLT1,FLT3,FLT4,MTOR,FRK,FYN,GAK,GSK3A,GSK3B,HCK,HIPK2,HIPK3,CILK1,IKBKB,IKBKE,INSR,INSRR,IRAK1,IRAK3,IRAK4,ITK,JAK2,JAK3,SIK3,KIT,LATS1,LCK,LIMK1,LIMK2,LRRK2,LTK,LYN,MAP2K2,MAP2K3,MAP2K5,MAP2
K6,MAP3K1,MAP3K10,MAP3K11,MAP3K12,MAP3K13,MAP3K15,MAP3K2,MAP3K3,MAP3K4,MAP3K6,MAP3K9,MAP4K1,MAP4K2,MAP4K3,MAP4K4,MAP4K5,MAPK10,MAPK13,MAPK14,MAPK15,MAPK4,MAPK7,MAPK9,MAPKAPK5,MARK1,MARK2,MARK3,MARK4,C
LASP1,MAST1,MATK,MELK,MERTK,MINK1,MKNK1,MKNK2,MST1R,MUSK,MYLK,MYLK2,MYLK3,MYLK4,MYO3A,NEK1,NEK11,NEK2,NEK3,NEK4,NEK5,NEK9,NTRK1,NTRK2,NTRK3,NUAK1,NUAK2,OXSR1,PAK1,PAK2,PAK3,PAK4,PAK6,PAK5,CDK16,CDK17,
PDGFRA,PDGFRB,PDPK1,CDK15,PHKG1,PI4KB,PIK3C2B,PIK3C2G,PIK3CD,PIK3CG,PIM1,PIM3,PIP4K2B,PIP4K2C,PKMYT1,PKN1,PKN2,PLK1,PLK2,PLK3,PLK4,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PRKACB,PRKCD,PRKCE,P
RKCG,PRKCI,PRKCQ,PRKD1,PRKG2,PRPF4B,PTK2,PTK2B,PTK6,RAF1,RET,RIOK1,RIOK2,RIOK3,RIPK1,RIPK2,RIPK4,ROCK2,ROS1,RPS6KA1,RPS6KA3,SBK1,SBK3,SGK3,SIK1,SIK2,SLK,SNRK,SRC,SRMS,STK10,STK16,STK17A,STK17B,STK32A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Secreted protein","Unclassified protein",Kinase,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical transporter",Transferase,Phosphodiesterase,Oxi
doreductase,Protease,"Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Phosphodiesterase 5","Cysteine protease","TK protein kinase group","Nucleotide-lik
e receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Phosphodiesterase 5A","Cysteine protease CA clan","AGC protein kinase group","Atypical protein kinase group","CAMK pr
otein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Syk family","Tyro
sine protein kinase VEGFR family","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","AGC protein kinase RSK fa
mily","Tyrosine protein kinase JakA family","Tyrosine protein kinase Met family","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PKA family","Tyrosine protein 
kinase Tec family","CAMK protein kinase unique family","Other protein kinase NKF4 family","Other protein kinase ULK family","AGC protein kinase NDR family","Other protein kinase IKK family","Tyrosine 
protein kinase Tie family","TKL protein kinase LISK family","TKL protein kinase STKR family","Other protein kinase TLK family","Tyrosine protein kinase Ack family","TKL protein kinase MLK family","CAM
K protein kinase TSSK family","Other protein kinase TTK family","Tyrosine protein kinase Axl family","Other protein kinase WEE family","Tyrosine protein kinase Src family","STE protein kinase STE11 fa
mily","Other protein kinase NAK family","Atypical protein kinase ABC1 family","TKL protein kinase RIPK family","Other protein kinase AUR family","TKL protein kinase RAF family","CAMK protein kinase CA
MK2 family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","CMGC protein kinase CDKL family","CAMK protein kinase RAD53 family","CMGC protein kin
ase CLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","Other protein kinase CK2 family","CAMK protein kinase DAPK family","CAMK pr
otein kinase DCAMK1 family","Tyrosine protein kinase DDR family","CMGC protein kinase DYRK family","Tyrosine protein kinase EGFR family","Other protein kinase PEK family","Tyrosine protein kinase Eph 
family","Tyrosine protein kinase Fer family","Tyrosine protein kinase FGFR family","Atypical protein kinase PIKK family","CMGC protein kinase GSK family","CMGC protein kinase RCK family","Tyrosine pro
tein kinase InsR family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","Tyrosine protein kinase Alk family","STE protein kinase STE7 family","CMGC protein kinase MAPK family","CAMK
 protein kinase MAPKAPK family","AGC protein kinase MAST family","Tyrosine protein kinase Musk family","CAMK protein kinase MLCK family","Other protein kinase NEK family","Tyrosine protein kinase Trk 
family","AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family","CAMK protein kinase PIM family","AGC protein kinase PKN family","Other protein kinase PLK family","AGC protein kinase PKC 
family","CAMK protein kinase PKD family","AGC protein kinase PKG family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Ret family","Atypical protein kinase RIO family","Tyrosine protei
n kinase Sev family","Other protein kinase NKF1 family","AGC protein kinase SGK family","AGC protein kinase YANK family","AGC protein kinase RSK subfamily","CAMK protein kinase NIM1 subfamily","STE pr
otein kinase YSK subfamily","STE protein kinase MST subfamily","STE protein kinase FRAY subfamily","STE protein kinase TAO subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 
1 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","TKL protein kinase STKR1","Atypical 
protein kinase ABC1-A subfamily","Other protein kinase Meta subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase 
CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","Other protein kinase HRI","Other protein kinase PKR","Other protein kinase GCN2 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine pro
tein kinase SrcA","CMGC protein kinase HIPK subfamily","CMGC protein kinase MAK","CAMK protein kinase QIK subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase LZK subfamily","STE protein
 kinase ASK","STE protein kinase MEKK2","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK3","CMGC protein kinase ERK5"
,"CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase NinaC subfamily","Other prote
in kinase Nek11","Other protein kinase Nek1","CAMK protein kinase NuaK subfamily","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase TAIRE subfamily","CMGC pr
otein kinase PCTAIRE","CMGC protein kinase PFTAIRE","Other protein kinase PLK2","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC eta subfamily","AG
C protein kinase PKC alpha subfamily","AGC protein kinase PKC iota subfamily","Atypical protein kinase RIO1 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase RIO3 subfamily"
,"AGC protein kinase ROCK subfamily","STE protein kinase SLK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","G protein-coupled receptors","Endocannabinoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","Cyclic nucleot
ide turnover/signalling","Eicosanoid turnover","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Receptor kinases","Adenosine receptors","<i>N</i>-Acylethanolamine turnover","SLC28 and SLC29 famili
es of nucleoside transporters",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)",Lipoxygenases,"CA: Cysteine (C) Peptidases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodul
in-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Lipid modifying kinases","TK:
 Tyrosine kinase","SLC29 family","C1: Papain","RSK family","ABC1 family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","CAMK-unique family","Other protein kinases","NDR fam
ily","TKL: Tyrosine kinase-like","Testis specific kinase (TSSK) family","CAMK1 family","CAMK2 family","CASK family","Cyclin-dependent kinase (CDK) family","DMPK family","Cyclin-dependent kinase-like (
CDKL) family","CLK family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","DCAMKL family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosph
atidyl inositol 3' kinase-related kinases (PIKK) family","Glycogen synthase kinase (GSK) family","RCK family","STE7 family","STE11 family","Mitogen-activated protein kinases (MAP kinases)","MAPK-Activ
ated Protein Kinase (MAPKAPK) family","MAST family","Myosin Light Chain Kinase (MLCK) family","PDK1 family","Phosphorylase kinase (PHK) family","1-phosphatidylinositol 4-kinase family","Phosphatidylin
ositol-4-phosphate 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","PIM family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase N (P
KN) family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase G (PKG) family","RIO family","SGK family","YANK family","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","RSK subfamily","ABC1-B subfamily","NIM1 subfamily","YSK subfamily","MST subfamily","NKF4 family","Unc-51-like kinase (ULK) family","FRAY subfamily","TAO subfamily","IKK family"
,"LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","Tousled-like kinase (TLK) family","MSN subfamily","Mixed Lineage Kinase (MLK) family","TTK family","WEE family","ST
E20 subfamily","NAK family","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","Numb-associated kinase (NAK) family","RAF family","CAMKK family","CDK1 subfamily","GEK sub
family","CDK4 subfamily","CHK1 subfamily","Other DMPK family kinases","Casein kinase 2 (CK2) family","Dyrk1 subfamily","PEK family","IRE family","FRAP subfamily","GSK subfamily","HIPK subfamily","Inte
rleukin-1 receptor-associated kinase (IRAK) family","QIK subfamily","Leucine-rich repeat kinase (LRRK) family","KHS subfamily","JNK subfamily","p38 subfamily","Erk7 subfamily","ERK subfamily","MAPKAPK
 subfamily","MARK subfamily","MELK subfamily","MKN subfamily","NinaC subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","NuaK subfamily","PAKA subfamily","PAKB subfamily","TAIRE 
subfamily","Polo-like kinase (PLK) family","AMPK subfamily","Delta subfamily","Eta subfamily","Alpha subfamily","Iota subfamily","PRP4 subfamily","RIO1 subfamily","RIO2 subfamily","RIO3 subfamily","Rh
o kinase","NKF1 family","SLK subfamily","SNRK subfamily","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Janus kinase (JakA) family","Type X RTKs: 
HGF (hepatocyte growth factor) receptor family","Tec family","Type XII RTKs: TIE family of angiopoietin receptors","TESK subfamily","Type I receptor serine/threonine kinases","Type II receptor serine/
threonine kinases","Ack family","HH498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor f
amily","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Other PEK family kinases","GCN2 subfamily","Type XIII RTKs: Ephrin receptor family","Fer family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type II RTKs: Insulin receptor family
","LIMK subfamily","LZK subfamily","Type IX RTKs: MuSK","Type VII RTKs: Neurotrophin receptor/Trk family","Fak family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Transport of small molecules",Hemostasis,"Immune System","Neuronal System","Developmental Biology","Programmed Cell Death","Cell Cycle","Cell-Cell communicat
ion","Cellular responses to external stimuli",Autophagy,"Vesicle-mediated transport","Gene expression (Transcription)","DNA Repair","Extracellular matrix organization","Metabolism of proteins","Organe
lle biogenesis and maintenance","Metabolism of RNA","Circadian Clock","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of lipids","SLC-mediated transmembra
ne transport","Diseases of metabolism","Platelet homeostasis","Adaptive Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Nervous system development",Apopto
sis,Mitotic,"Signaling by Hippo","Innate Immune System","MAPK family signaling cascades","Cell junction organization","Diseases of signal transduction by growth factor receptors and second messengers"
,"Cellular responses to stress",Macroautophagy,"Signaling by Hedgehog","Cell Cycle Checkpoints","Membrane Trafficking","Signaling by NODAL","RNA Polymerase II Transcription","Signaling by TGFB family 
members","Miscellaneous transport and binding events","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Non-integrin membrane-ECM interactions","Unfolded Protein Response (UPR)","Intracellu
lar signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Cilium Assembly","Cell surface interactions at the vascular wall","ECM proteoglycans","Metabolism of carbohydrates","D
eath Receptor Signalling","rRNA processing","Ion channel transport","Leishmania infection","Signaling by VEGF","GPCR ligand binding","Fatty acid metabolism","Transport of vitamins",nucleosides,"and re
lated molecules","Metabolic disorders of biological oxidation enzymes","Nitric oxide stimulates guanylate cyclase","Biosynthesis of specialized proresolving mediators (SPMs)","Class I MHC mediated ant
igen processing & presentation","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Interferon Signaling","Axon guidance","Apoptotic execution phase","Mitotic G2-G
2/M phases","Signaling by Interleukins","M Phase","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Cell-extracellular matrix interactions","Signaling by TGF-beta Receptor Complex in Cancer","Cel
lular Senescence","Fc epsilon receptor (FCERI) signaling","Selective autophagy","Hedgehog 'on' state","G2/M Checkpoints","TCR signaling","Clathrin-mediated endocytosis","Regulation of signaling by NOD
AL","Generic Transcription Pathway","Signaling by BMP","Phospholipid metabolism","Signaling by NTRKs","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","RHO GTPase Effectors","Oncogenic MAPK signaling","Signaling by WNT in cancer","Caspase activation via extrinsic apoptotic signalling pathway","GPCR downstream signalling","Response of EIF2AK1 (HRI
) to heme deficiency","Influenza Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","IRE1alpha activates chaperones","Signaling by SCF-KIT","Signaling by FGFR in disease","Signaling by I
nsulin receptor","PIP3 activates AKT signaling","HIV Infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","Signaling by PTK6","MAPK6/MAPK4 signaling","Anchoring of the basal 
body to the plasma membrane","Signaling by ERBB2","Signaling by FGFR","Signaling by MST1","Signaling by PDGFR in disease","Glycogen metabolism","FLT3 signaling in disease","DAG and IP3 signaling","Fcg
amma receptor (FCGR) dependent phagocytosis","p75 NTR receptor-mediated signalling","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Neutrophil degran
ulation","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Transport of nucleosides and free purine and pyrimidine 
bases across the plasma membrane","Defective UGT1A1 causes hyperbilirubinemia","cGMP effects","Biosynthesis of DPA-derived SPMs","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Parasit
e infection","Activation of NMDA receptors and postsynaptic events","Interferon alpha/beta signaling","Antiviral mechanism by IFN-stimulated genes","Semaphorin interactions","Apoptotic cleavage of cel
lular proteins","G2/M Transition",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","RAF/MAP kinase cascade","Regulation of cyto
skeletal remodeling and cell spreading by IPP complex components","Loss of Function of SMAD2/3 in Cancer","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization",Mitophagy,"G2/M DNA d
amage checkpoint","Generation of second messenger molecules","Cargo recognition for clathrin-mediated endocytosis","Signaling by ROBO receptors","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","PI Metabolism","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","G1 Phase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (S
SA)","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","Signaling by RAS mutants","Signaling by AMER1 mutants","Caspase activation via Dependence Receptors in the absence of ligand","G0
 and Early G1","G alpha (q) signalling events","NS1 Mediated Effects on Host Pathways","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in dis
ease","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","PTEN Regulation","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis","Negative regulation of the P
I3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Interleukin-2 family signaling","Drug resistance of KIT mutants","PTK6 promotes HIF1A stabilization","Inte
rleukin-1 family signaling","Downregulation of ERBB2 signaling","Signaling by FGFR4","RHO GTPases activate PAKs","Mitotic Prophase","Signaling by NTRK3 (TRKC)","Drug resistance of PDGFR mutants","Glyc
ogen breakdown (glycogenolysis)","Signaling by FLT3 ITD and TKD mutants","RHO GTPases activate PKNs","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA recep
tors and synaptic plasticity","p75NTR signals via NF-kB","G alpha (i) signalling events","Sphingolipid de novo biosynthesis","RET signaling","Major pathway of rRNA processing in the nucleolus and cyto
sol","PTK6 Down-Regulation","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 S
PMs","Endosomal/Vacuolar pathway","Attachment and Entry","Leishmania phagocytosis","Post NMDA receptor activation events","Regulation of IFNA signaling","ISG15 antiviral mechanism","Sema4D in semaphor
in signaling","Centrosome maturation","Mitotic Anaphase","MyD88-independent TLR4 cascade","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Receptor Mediated Mitophagy","Chk1/Chk2(Cds1) mediated inac
tivation of Cyclin B:Cdk1 complex","Role of ABL in ROBO-SLIT signaling","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasm
a membrane","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events i
n G1","HDR through Homologous Recombination (HRR)","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Gastrin-CREB signalling pathway via PKC and MAPK","
Inhibition of PKR","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","CRMPs in Sema3A signaling","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","Signaling b
y FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and 
disease pathogenesis","SARS-CoV-1 Genome Replication and Transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Casc
ade","Interleukin-15 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","Interleukin-1 signaling","Negative regulation of FGFR4 signaling","Nuclear Envelope Breakdown","Activation of TR
KA receptors","Activated NTRK3 signals through PI3K","Ephrin signaling","Activation of RAC1","Imatinib-resistant PDGFR mutants","Synthesis of PIPs at the Golgi membrane","Interleukin receptor SHC sign
aling","STAT5 activation downstream of FLT3 ITD mutants","Cyclin A/B1/B2 associated events during G2/M transition","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KL
K2 and KLK3","Calmodulin induced events","Trafficking of AMPA receptors","p75NTR recruits signalling complexes","Visual phototransduction","RAS processing","Interleukin-2 signaling","Negative regulati
on of MAPK pathway","FCGR3A-mediated IL10 synthesis","Adenosine P1 receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","FCGR3A-mediated phagocytosis","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Sema4D mediated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","Sepa
ration of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","Activation of RAC1 downstream of NMDARs","A
ctivation of AMPK downstream of NMDARs","APC/C:Cdc20 mediated degradation of mitotic proteins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","EGFR Transa
ctivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant
 receptor activation","PI3K Cascade","Nef and signal transduction","Replication of the SARS-CoV-1 genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Acetylation","Signalling to RAS","Spry regulation of FGF signaling","Activation 
of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","PKA-mediated phosphorylation of CREB","Trafficking of GluR2-containing AMPA receptors
","The phototransduction cascade","Negative feedback regulation of MAPK pathway","RSK activation","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ARMS-me
diated activation","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase 
of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 
MAPK activation","Nef Mediated CD4 Down-regulation","Frs2-mediated activation","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","PKA activation
",Inactivation,"recovery and regulation of the phototransduction cascade","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","ERK/MAPK targ
ets","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","ERKs are inactivated"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{Fostamatinib,901119-35-5,901119355,"Fostamatinib (R788)",R788,Tavalisse,UNII-SQ8A3S5101,UNIISQ8A3S5101,Fostamatinib(R788),"R-788 Free acid","R788 Free acid","R 788","R788 FREE ACID","R-935788 Free ac
id","R935788 Free acid",R-788,"R935788 FREE ACID",SQ8A3S5101,R7935788,Fostamatinib/R788,"R788 compound",Fostama,T6115,S2625}

> <pdid>
PD010914

> <targets>
{Syk,FLT3}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11671467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.6000    3.0025    0.0000 C   0  0
    3.8978    3.7546    0.0000 C   0  0
    3.8954    5.2546    0.0000 C   0  0
    5.1933    6.0067    0.0000 Cl  0  0
    2.5952    6.0025    0.0000 C   0  0
    1.2974    5.2504    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23  7  1  0
 23 24  1  0
 24 25  2  3
 25  5  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16600

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Clofazimine

> <ctcr_id>
1608

> <supplier_cmpd_id>
T0377

> <smiles>
CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5

> <pd_targets>
{HIF1A,CYP2D6,ABCB11,FFP,SKA,MAPK1,KMT2A,MEN1,LMNA,ABCB1,ABCC2,ABCC3,ABCC4,PPARG,KCNA3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Epigenetic regulator","Other nuclear protein","Ion channel",Protease,"Cytochrome P450","Primary active transporter",Transferase,Kinase,Reader,"Nuclear recep
tor","Voltage-gated ion channel","Cysteine protease","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Potassium channels","Cystein
e protease CA clan","Cytochrome P450 family 2D","ABCB subfamily","CMGC protein kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cysteine
 protease C1A family","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Voltage-gated ion channels","CYP2 family:
 drug metabolising subset","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Potassium channels","Mitogen-activated p
rotein kinases (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cell Cycle",Disease,Hemostasis,"Gene expression (Transcription)","Neuronal System","Cellular responses to stress","Biological oxid
ations","Metabolism of lipids","Innate Immune System",Mitotic,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","RNA Polym
erase II Transcription","Potassium Channels","Cellular response to hypoxia","Phase I - Functionalization of compounds","Metabolism of steroids","Toll-like Receptor Cascades","M Phase","Abacavir transm
embrane transport","ABC transporter disorders","Response to elevated platelet cytosolic Ca2+","Generic Transcription Pathway","Voltage gated Potassium channels","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Defectiv
e ABCC2 causes DJS","Platelet degranulation","Transcriptional Regulation by MECP2",Xenobiotics,"Synthesis of bile acids and bile salts","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase",
"Recycling of bile acids and salts","MECP2 regulates transcription factors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Nuclear E
nvelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"GK0582 inhibitor"}

> <synonyms>
{clofazimine,2030-63-9,2030639,"2030 63 9",Lamprene,Lampren,Chlofazimine,Clofazimina,Clofaziminum,"B 663 (Pharmaceutical)","Clofaziminum (INN-Latin)","Clofaziminum (INNLatin)","Clofaziminum (INN Latin
)","Clofazimina (INN-Spanish)","Clofazimina (INNSpanish)",1505974,Prestw-376,CLOFAZIMINE,Clofazimine}

> <pdid>
PD000250

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antilepretic,antituberculosis,antibacterial,Anti-infection}

> <pubchem_cids>
{2794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16601

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Scopoletin

> <ctcr_id>
1099

> <supplier_cmpd_id>
T2984

> <smiles>
COc1cc2C=CC(=O)Oc2cc1O

> <pd_targets>
{HSD17B10,HIF1A,HPGD,CA7,AKR1B1,CASP7,LEF,CA1,CA12,KDM4E,GLA,CASP1,CA9,ALDH1A1,GAA,IMPA1,CA13,ERAP1,RECQL,GFER,KMT2A,MEN1,CYP1A2,ACHE,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,Lyase,Protease,Eraser,Hydrolase,Reader,"Cytochrome P450","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"C
ytochrome P450 family 1","Cysteine protease CD clan","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 1A","Cysteine protease C14 family","Met
allo protease M34 family","Cysteine protease C1A family","Metallo protease M1 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","Inositol phosphate turnover","Cytochro
me P450","Acetylcholine turnover","Prostaglandin synthases","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Inositol monophosphatase","MA: Metallo (M) Peptidases","CYP1 family",Lipoxyg
enases,"C14: Caspase","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Programmed Cell Death",Disease,"Immune System","Gene expression (Transcription)","Protein localization","Metabolism of amino acids and derivatives
","Cellular responses to stress","Metabolism of lipids","Reversible hydration of carbon dioxide",Apoptosis,"Infectious disease","Cytokine Signaling in Immune system","RNA Polymerase II Transcription",
"Biological oxidations","Diseases of metabolism","Inositol phosphate metabolism","Adaptive Immune System","Mitochondrial protein import","Branched-chain amino acid catabolism","Cellular response to hy
poxia","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Intrinsic Pathway for Apoptosis","Uptake and actions of bacterial toxins","Signaling by Interleukins","Sphi
ngolipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Class I MHC mediat
ed antigen processing & presentation","Phospholipid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hor
mones","Apoptotic factor-mediated response","Uptake and function of anthrax toxins","Interleukin-12 family signaling","Glycosphingolipid metabolism","Transcriptional Regulation by TP53","Regulation of
 gene expression by Hypoxia-inducible Factor","Ethanol oxidation","Glycogen storage diseases","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Cytochrome P450 - arranged 
by substrate type","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Cytochrome c-mediated apoptotic response","In
terleukin-12 signaling","TP53 Regulates Transcription of Cell Death Genes","Glycogen storage disease type II (GAA)",Xenobiotics,"Synthesis of PC","Biosynthesis of DPAn-3 SPMs","Activation of caspases 
through apoptosome-mediated cleavage","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Caspase Activators and Caspases","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{92-61-5,92615,"Gelseminic acid",7-Hydroxy-6-methoxy-2H-chromen-2-one,7Hydroxy6methoxy2Hchromen2one,6-Methylesculetin,6Methylesculetin,"Chrysatropic acid",7-Hydroxy-6-methoxycoumarin,7Hydroxy6methoxyc
oumarin,Murrayetin,Scopoletine,Scopoletol,Escopoletin,"2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-","2H1Benzopyran2one, 7hydroxy6methoxy",6-O-Methyles,6OMethyles,T2984,1502242,Scopoletin,SCOPOLETIN}

> <pdid>
PD001341

> <targets>
{"Immunology & Inflammation related"}

> <classes>
{anticoagulant,"NO synthesis (inducible) inhibitor"}

> <pubchem_cids>
{5280460}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -6.5036    5.2446    0.0000 O   0  0
   -7.7978    2.9922    0.0000 O   0  0
   -7.8008    4.4919    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4133    1.7530    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 O   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
  3 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16602

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
EED226

> <ctcr_id>
12000

> <supplier_cmpd_id>
T3458

> <smiles>
c1(n2c(c(cn1)c1ccc(cc1)S(=O)(=O)C)nnc2)NCc1occc1

> <pd_targets>
{EED}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Neutral sphingomyelinase coupling factors"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EED}

> <broad_moa>
{"polycomb protein inhibitor"}

> <synonyms>
{EED226,2083627-02-3,2083627023,EED-226,CHEMBL4065484,SCHEMBL20867769,BDBM225230,BCP19849,EX-A1724,EXA1724,NSC803408,s8496,AKOS030632048,ACN-051243,ACN051243,CCG-268284,CCG268284,CS-6391,CS6391,NSC-80
3408,SB40406,AC-29879,AC29879,AK684382,AS-74203,AS74203,HY-101117,HY101117,J3.609.221A,T3458}

> <pdid>
PD056973

> <targets>
{EED,PRC2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{123132228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2597    0.0000 C   0  0
    6.4963    0.7536    0.0000 N   0  0
    6.4966   -0.7473    0.0000 S   0  0
    5.1974   -1.4971    0.0000 O   0  0
    5.1975    0.0027    0.0000 O   0  0
    7.7960   -1.4983    0.0000 C   0  0
    7.7953   -2.9983    0.0000 C   0  0
    6.4959   -3.7477    0.0000 O   0  0
    9.0940   -3.7489    0.0000 C   0  0
   10.3934   -2.9995    0.0000 C   0  0
   10.3940   -1.4995    0.0000 C   0  0
    9.0954   -0.7489    0.0000 C   0  0
   11.6934   -0.7501    0.0000 Cl  0  0
    9.0933   -5.2489    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 24 26  1  0
 22 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16603

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
BMS-303141

> <ctcr_id>
11717

> <supplier_cmpd_id>
T2337

> <smiles>
c1c(cccc1)c1cc(c(cc1)OC)NS(=O)(=O)c1c(O)c(cc(c1)Cl)Cl

> <pd_targets>
{ACACB,ACLY,ACACA}

> <pathway_gtopdb>
{Enzyme,Ligase,Transferase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Carboxylases}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Diseases of metabolism","Metabolism of steroids","Fatty acid metabolism","Defects in vitamin and cofactor metabolism","Regulation of cholesterol biosynthesi
s by SREBP (SREBF)","Fatty acyl-CoA biosynthesis","Defects in biotin (Btn) metabolism","Activation of gene expression by SREBF (SREBP)","Defective HLCS causes multiple carboxylase deficiency"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS30314,943962-47-8,943962478,BMS-303141,BMS303141,"BMS 303141",BMS30314,"3,5-dichloro-2-hydroxy-N-(4-methoxy-(1,1'-biphenyl)-3-yl)benzenesulfonamide","3,5dichloro2hydroxyN(4methoxy(1,1'biphenyl)3yl)
benzenesulfonamide","3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide","3,5dichloro2hydroxyN(2methoxy5phenylphenyl)benzenesulfonamide",CHEMBL399379,3,5-Dichloro-2-hydroxy-N-,5Dich
loro2hydroxyN,T2337}

> <pdid>
PD012469

> <targets>
{ACL}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16747776}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    8.5454   -0.3119    0.0000 C   0  0
    7.0537   -0.4695    0.0000 O   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.7206    3.7070    0.0000 C   0  0
    1.9685    5.0048    0.0000 C   0  0
   12.3462    1.1879    0.0000 C   0  0
   12.3462   -0.3121    0.0000 S   0  0
   12.3462   -1.8121    0.0000 O   0  0
   11.0469   -1.0617    0.0000 O   0  0
   13.6455   -1.0617    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 13  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16604

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Gemifloxacin mesylate

> <ctcr_id>
6496

> <supplier_cmpd_id>
T1492

> <smiles>
CO\N=C1/CN(CC1CN)c2nc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4.C[S](O)(=O)=O

> <pd_targets>
{LMNA,KDM4E,HSD17B10,GYRA,GYRB,PARC,ABCC4,PARE}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,Eraser,Oxidoreductase,Protease,Isomerase,"Primary active transporter","Lysine demethylase","Cysteine protease","ATP-binding cassette"
,"Jumonji domain-containing","Cysteine protease CA clan","ABCC subfamily","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","ATP-binding cassette transporter family","1.14.11.- Histone demethylases","ABCC subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Hemostasis,Mitotic,"Metabolism of amino acids and derivatives","Platelet activation","signaling and aggregation","M Phase","Branched-chain amino acid catabolism","Response to 
elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Platelet degranulation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{C18H20FN5O4.CH4O3O,Floxguard,Gemixa,"Gemifloxacin mesylate","Gemifioxacin Mesylate",Factive,210353-53-0,210353530,"Gemifloxacin mesilate","Gemifloxacin (mesylate)","Gemifloxacin mesylate (USAN)",CHEB
I:53749,"LB 20304a",LB-20304a,LB20304a,SB-265805-S,SB265805S,T1492,1505802,Gemifloxacin mesylate,"GEMIFLOXACIN MESYLATE"}

> <pdid>
PD009772

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9588170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 87 92  0  0  1  0            999 V2000
    9.0912    0.7685    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6015   -2.9986    0.0000 C   0  0  2  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    5.1996   -2.9912    0.0000 C   0  0
    6.5008   -3.7375    0.0000 C   0  0
    7.7968   -2.9807    0.0000 O   0  0
    7.7904   -1.4807    0.0000 C   0  0
    6.5050   -5.2375    0.0000 C   0  0
    7.8054   -5.9869    0.0000 O   0  0
    7.8075   -7.4869    0.0000 C   0  0
    5.2081   -5.9912    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0
    1.3089   -5.2523    0.0000 C   0  0
    1.3046   -3.7523    0.0000 N   0  3  1  0  0  0
    0.0266   -4.5375    0.0000 C   0  0
    1.3369   -2.2722    0.0000 C   0  0
    0.0737   -1.4618    0.0000 C   0  0
    0.1430    0.0375    0.0000 C   0  0
    1.4755    0.7263    0.0000 O   0  0
   -1.1202    0.8479    0.0000 O   0  0
   -1.0509    2.3471    0.0000 C   0  0
   -2.3141    3.1576    0.0000 C   0  0
   -2.2448    4.6568    0.0000 C   0  0
   -3.5080    5.4672    0.0000 C   0  0
   -3.4387    6.9664    0.0000 C   0  0
   -4.7019    7.7769    0.0000 O   0  0
   -4.6326    9.2761    0.0000 C   0  0
   -3.3001    9.9649    0.0000 O   0  0
   -5.8958   10.0865    0.0000 C   0  0
   -5.8265   11.5857    0.0000 C   0  0
   -7.0897   12.3962    0.0000 N   0  3  1  0  0  0
   -7.0200   13.8946    0.0000 C   0  0
   -7.1226   10.9169    0.0000 C   0  0
   -8.4552   10.2284    0.0000 C   0  0
   -9.7179   11.0382    0.0000 C   0  0
  -11.0505   10.3496    0.0000 C   0  0
  -12.3131   11.1594    0.0000 C   0  0
  -13.6451   10.4677    0.0000 O   0  0
  -13.7129    8.9692    0.0000 C   0  0
  -12.2431   12.6577    0.0000 C   0  0
  -13.5048   13.4706    0.0000 O   0  0
  -14.8393   12.7856    0.0000 C   0  0
  -10.9105   13.3463    0.0000 C   0  0
   -9.6479   12.5365    0.0000 C   0  0
   -8.3153   13.2251    0.0000 C   0  0  1  0  0  0
   -8.2247   14.7230    0.0000 C   0  0
   -6.8825   15.3945    0.0000 C   0  0
   -6.7898   16.8917    0.0000 C   0  0
   -5.4469   17.5600    0.0000 C   0  0
   -4.1967   16.7313    0.0000 C   0  0
   -2.8544   17.4028    0.0000 O   0  0
   -2.7639   18.9000    0.0000 C   0  0
   -4.2893   15.2341    0.0000 C   0  0
   -3.0400   14.4023    0.0000 O   0  0
   -3.1348   12.9053    0.0000 C   0  0
   -5.6321   14.5658    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8794    3.7535    0.0000 C   0  0
   33.7127   -1.1054    0.0000 O   0  5
   33.7131    0.3946    0.0000 S   0  0
   35.0126    1.1438    0.0000 O   0  0
   35.0118   -0.3560    0.0000 O   0  0
   32.4134    1.1450    0.0000 C   0  0
   32.4134    2.6450    0.0000 C   0  0
   31.1143    3.3950    0.0000 C   0  0
   29.8153    2.6450    0.0000 C   0  0
   29.8153    1.1450    0.0000 C   0  0
   31.1143    0.3950    0.0000 C   0  0
   41.4107   -1.1054    0.0000 O   0  5
   41.4112    0.3946    0.0000 S   0  0
   42.7107    1.1438    0.0000 O   0  0
   42.7099   -0.3560    0.0000 O   0  0
   40.1114    1.1450    0.0000 C   0  0
   40.1114    2.6450    0.0000 C   0  0
   38.8124    3.3950    0.0000 C   0  0
   37.5134    2.6450    0.0000 C   0  0
   37.5134    1.1450    0.0000 C   0  0
   38.8124    0.3950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 51 42  1  0
 51 52  1  0
 52 38  1  0
 52 53  1  1
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  2  0
 63 54  1  0
  6 64  1  0
 64 65  2  0
 65  3  1  0
 65 66  1  0
 66 67  1  0
 68 69  1  0
 69 70  2  0
 69 71  2  0
 69 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 72  1  0
 78 79  1  0
 79 80  2  0
 79 81  2  0
 79 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 82  1  0
M  CHG  4  21   1  38   1  68  -1  78  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16605

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Cisatracurium besylate

> <ctcr_id>
7439

> <supplier_cmpd_id>
T1459

> <smiles>
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(C)CCc5cc(OC)c(OC)cc5[C@H]4Cc6ccc(OC)c(OC)c6)cc1OC.[O-][S](=O)(=O)c7ccccc7.[O-][S](=O)(=O)c8ccccc8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Cisatracurium besylate",Nimbex,96946-42-8,96946428,"Cisatracurium besilate","Cisatracurium (besylate)",UNII-80YS8O1MBS,UNII80YS8O1MBS,51W89,80YS8O1MBS,CHEBI:3721,"96946-42-8 (besylate)","96946428 (b
esylate)","(1R-cis,1'R-cis)-Atracurium besylate","(1Rcis,1'Rcis)Atracurium besylate","Cisatracurium besilate (INN)","NIMBEX PRESERVA",S2113,"Cisatracurium Besylate"}

> <pdid>
PD013187

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{62886}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -4.0196   -1.4569    0.0000 C   0  0
   -3.2676   -2.7548    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  3
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  CHG  4  13   1  15  -1  16   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16606

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Tretazicar

> <ctcr_id>
11666

> <supplier_cmpd_id>
T6798

> <smiles>
NC(=O)c1c(cc(c(c1)N1CC1)[N+](=O)[O-])[N+](=O)[O-]

> <pd_targets>
{CYP3A4,NFSA,BLM,MAPT,PMP22}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Neuronal System","Developmental Biology","Metabolism of lipids","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Nervous system development","Biosynt
hesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell mye
lination","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of mares
ins","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NQO2}

> <broad_moa>
{"DNA replication inhibitor"}

> <synonyms>
{Tretazicar,21919-05-1,21919051,"CB 1954",CB1954,"5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE","5(AZIRIDIN1YL)2,4DINITROBENZAMIDE","5-(1-Aziridinyl)-2,4-dinitrobenzamide","5(1Aziridinyl)2,4dinitrobenzamide
","5-Aziridino-2,4-dinitrobenzamide","5Aziridino2,4dinitrobenzamide",CB-1954,"5-Aziridinyl-2,4-dinitrobenzamide","5Aziridinyl2,4dinitrobenzamide","2,4-Dinitroethyleneiminobenzamide","2,4Dinitroethylen
eiminobenzamide",Benzamid,T6798}

> <pdid>
PD002790

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{89105}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 60  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.0704    4.8897    0.0000 C   0  0
   -7.4223    6.3103    0.0000 C   0  0
   -8.8021    6.8986    0.0000 O   0  0
   -6.1220    7.0581    0.0000 C   0  0
   -5.0090    6.0526    0.0000 C   0  0
   -5.6214    4.6833    0.0000 O   0  0
   -3.5423    6.3585    0.0000 C   0  0
   -2.5421    5.2407    0.0000 C   0  0
   -3.0739    7.7835    0.0000 C   0  0
   -8.5374    5.2026    0.0000 C   0  0
   -8.9928    2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 C   0  0
   -5.2995    3.9946    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 31 43  1  0
 29 44  1  0
 28 45  1  0
 24 46  1  0
 20 47  1  0
 47 16  1  0
 47 48  1  0
 47 49  1  0
 11 50  1  0
 10 51  1  0
  5 52  1  0
  4 53  1  0
  3 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16607

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Picfeltarraenin IA

> <ctcr_id>
12001

> <supplier_cmpd_id>
T5S1025

> <smiles>
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picfeltarraenin IA",97230-47-2,97230472,T5S1025}

> <pdid>
PD088129

> <targets>
{AChE}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{3740195}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16608

> <plate>
PLATE 001

> <well>
D12

> <supplier_cmpd_name>
Decitabine

> <ctcr_id>
7375

> <supplier_cmpd_id>
T1508

> <smiles>
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <pd_targets>
{DNMT1,DNMT3A,DNMT3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,Reader,"DNA methyltransferase","Methyl-lysine/arginine binding protein","PWWP domain"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{Decitabine,5-Aza-2'-deoxycytidine,5Aza2'deoxycytidine,2353-33-5,2353335,Dacogen,5-Azadeoxycytidine,5Azadeoxycytidine,2'-Deoxy-5-azacytidine,2'Deoxy5azacytidine,AzadC,5-aza-CdR,5azaCdR,5-aza-dC,5azadC
,Dezocitidine,"NSC 127716",Dac,5-aza-2-deoxycytidine,5aza2deoxycytidine,UNII-776B62CQ27,UNII776B62CQ27,5A2dc,NSC-127716,NSC127716,4-Amino-1-(2-deoxy-beta-D-erythro-pentofurano,4Amino1(2deoxybetaDeryth
ropentofurano,T1508,S1200,decitabine}

> <pdid>
PD003319

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{451668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 22 28  1  0
 20 29  1  0
  6 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16609

> <plate>
PLATE 001

> <well>
D13

> <supplier_cmpd_name>
Hupehenine

> <ctcr_id>
12002

> <supplier_cmpd_id>
T4S0111

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4S0111,Hupehenine}

> <pdid>
PD098253

> <targets>
{"muscarinic receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3339044}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16610

> <plate>
PLATE 001

> <well>
D14

> <supplier_cmpd_name>
Daunorubicin hydrochloride

> <ctcr_id>
1690

> <supplier_cmpd_id>
T1511

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <pd_targets>
{HIF1A,MAPT,RORC,BLM,FTL,ALD,KMT2A,MEN1,HSP90AA1,HSP90AB1,RECQL,USP2,TSHR,MAPK1,NPSR1,FFP,S100A4,BRCA1,POLB,THRB,CYP3A4,LEF,MMP2,NR5A1,ALDH1A1,TP53,CYP1A2,KDM4E,HTT,HSD17B10,APEX1,ABCC1,FPR2,PAX8,ABCB
1,ABCC2,TOP2A,TOP2B}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Reader,Protease,"Family A G protein-coupled re
ceptor",Kinase,Transferase,"Cytochrome P450",Oxidoreductase,Eraser,"Primary active transporter",Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (fami
ly A GPCR)","Protein Kinase","Cytochrome P450 family 3","Metallo protease","Nuclear hormone receptor subfamily 5","Cytochrome P450 family 1","Lysine demethylase","ATP-binding cassette","Nuclear hormon
e receptor subfamily 1 group F","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A",
"Cytochrome P450 family 3A","Metallo protease MAE clan","Metallo protease MAM clan","Nuclear hormone receptor subfamily 5 group A","Cytochrome P450 family 1A","Jumonji domain-containing","ABCC subfami
ly","N-formyl methionyl peptide receptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","CMGC protein kinase MAPK family","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Metallo protease M34 family","Metallo protease M10A subfamily","Nuclear hormone receptor subfamily 5 group A member 1
","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyt
ochrome P450","Heat shock proteins","ATP-binding cassette transporter family","DNA topoisomerases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Pe
ptidases","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1A. Thyroid hormone receptors","CYP3 family","MA: Metallo (M) Peptidases","5A. Fus
hi tarazu F1-like receptors","CYP1 family","1.14.11.- Histone demethylases","ABCC subfamily","Formylpeptide receptors","ABCB subfamily","C19: Ubiquitin-specific protease","Mitogen-activated protein ki
nases (MAP kinases)","M10: Matrix metallopeptidase","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport",Disease,"Immune System","Metabolism of proteins",Metabolism,"Dev
elopmental Biology","Cell Cycle","Signal Transduction","Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Membra
ne Trafficking","Infectious disease","Innate Immune System","Base Excision Repair","Post-translational protein modification","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxi
dations","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by GPCR","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cellular response to hy
poxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Toll-l
ike Receptor Cascades","Resolution of Abasic Sites (AP sites)",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Axon guidance","Mitotic
 G2-G2/M phases","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Fatty acid metabolism","GPCR ligand binding","Abacavir transmembrane t
ransport","ABC transporter disorders","Mitotic G1 phase and G1/S transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic e
vents","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","
Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO
 E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","EPH-Ephrin signaling","G2/M Transition","Ethanol oxidation","p53-Dependent G1/S DNA d
amage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 causes DJS"
,"G0 and Early G1","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryo
cyte differentiation and platelet function","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","PCNA-Depend
ent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","Biosynthesis of maresins","EPH-ephrin mediated repulsion of cells","Centrosome maturation","p53-Dependent G1 DNA Damage R
esponse",Xenobiotics,"Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Peptide ligand-binding receptors","Transcription of E2F targets under negative cont
rol by DREAM complex","SUMOylation of DNA replication proteins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","
ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centros
ome","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Formyl peptide receptors bind formyl peptides and many other ligands","Presynaptic phase of homologous D
NA pairing and strand exchange","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin liga
se COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"RNA synthesis inhibitor","topoisomerase inhibitor"}

> <synonyms>
{"DAUNORUBICIN HYDROCHLORIDE",Daunoblastin,Ondena,"Antibiotics from Streptomyces coeruleorubidus","DAUNORUBICIN HCL","Rubidomycin hydrochloride","Daunomycin, hydrochloride","Daunomycin, HCl",NSC83142,
Daunorubicin,Hydrochlorid,82151,NSC82151,"NSC 82151
NSC 82151","Daunorubicin hydrochloride"}

> <pdid>
PD003035

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{3085106,58899167,5351602,68601330}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    8.7109   -4.5808    0.0000 C   0  0
    7.2111   -4.6051    0.0000 C   0  0
    6.4389   -3.3181    0.0000 C   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2121   -4.6559    0.0000 C   0  0
    4.9857   -5.9420    0.0000 C   0  0
    4.2600   -7.2548    0.0000 C   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    2.6654   -2.0798    0.0000 O   0  0
    1.8975   -0.8028    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -2.5947    1.4660    0.0000 C   0  0
   -0.4021    2.8084    0.0000 C   0  0
   11.2117   -2.2163    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 13  1  0
 18 19  1  0
 18 20  1  0
M  CHG  2  18   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16611

> <plate>
PLATE 001

> <well>
D15

> <supplier_cmpd_name>
Anisotropine Methylbromide

> <ctcr_id>
7317

> <supplier_cmpd_id>
T4981

> <smiles>
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]

> <pd_targets>
{CHRM1,CHRM2,CHRM3,NS1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Unclassified protein"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"ANISOTROPINE METHYLBROMIDE","Octatropine methylbromide",80-50-2,80502,"80 50 2",Valpin,Endovalpin,UNII-62M960DHIL,UNII62M960DHIL,"UNII 62M960DHIL",MLS000028664,MLS001146935,62M960DHIL,"Octatropini m
ethylbromidum","Octatropine methylbromide (INN)",L,S4305,"Anisotropine Methylbromide"}

> <pdid>
PD013975

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{657201}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 N   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16612

> <plate>
PLATE 001

> <well>
D16

> <supplier_cmpd_name>
Norharmane

> <ctcr_id>
6951

> <supplier_cmpd_id>
T4024

> <smiles>
[nH]1c2ccccc2c3ccncc13

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PIM1,IDO1,KDM4E,IKBKB,MAOB,ALDH1A1,MAOA,HPGD,AURKA,DYRK1A,CHUK}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Kinase,Oxidoreductase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CAMK protein kinase group","Jumonji domain
-containing","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase PIM family","Other protein kinase IKK family","Other protein kinase AUR family","CMGC protein kinase DYRK fam
ily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","Chromatin modifying enzymes","Catalytic receptors","Catecholamine turnover","Eicosanoid turnover","CAMK: Calcium/calmodulin-dependen
t protein kinases","1.14.11.- Histone demethylases","Receptor kinases","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PIM family","Other protein kinases","Dual-specificity 
tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","IKK family","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of amino acids and der
ivatives","Innate Immune System","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"FLT3 signaling in disease","Tryptophan catabolism","Toll-like Receptor Cascad
es","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Signaling by FLT3 ITD
 and TKD mutants","Toll Like Receptor 4 (TLR4) Cascade","Amine Oxidase reactions","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","G0 and Early G1","STAT5 a
ctivation downstream of FLT3 ITD mutants","MyD88-independent TLR4 cascade","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of D-series resolvins","Regulation o
f TP53 Activity","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"9H-Pyrido(3,4-B)indole","9HPyrido(3,4B)indole",Norharman,Norharmane,244-63-3,244633,beta-Carboline,betaCarboline,"2,9-Diazafluorene","2,9Diazafluorene",Carbazoline,9H-Beta-carboline,9HBetacarboline,
2-Azacarbazole,2Azacarbazole,.beta.-Carboline,.beta.Carboline,"2H-Pyrido(3,4-b)indole","2HPyrido(3,4b)indole",UNII-94HMA1I78O,UNII94HMA1I78O,CHEBI:109895,"244-63-3 (Free base).","244633 (Free base).",
MFCD00004956,ML,T4024,1500871,NORHARMAN}

> <pdid>
PD001542

> <targets>
{Endogenous Metabolite,Monoamine Oxidase}

> <classes>
{plant growth inhibitor,mutagen,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{64961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 36  0  0  1  0            999 V2000
   -6.1858   -6.9660    0.0000 C   0  0
   -5.5758   -5.5957    0.0000 N   0  3
   -4.0833   -5.4382    0.0000 C   0  0
   -3.4725   -4.0672    0.0000 C   0  0
   -1.9800   -3.9097    0.0000 C   0  0
   -1.3692   -2.5388    0.0000 C   0  0
    0.1233   -2.3813    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  3
    2.2391   -0.8519    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -5.0752   -4.2204    0.0000 C   0  0
   -6.2890   -3.3391    0.0000 C   0  0
   -7.5023   -4.2210    0.0000 C   0  0
   -7.0384   -5.6475    0.0000 C   0  0
    8.6270   -0.9706    0.0000 O   0  0
    8.6270   -2.4706    0.0000 C   0  0  2  0  0  0
    7.3270   -3.2206    0.0000 C   0  0  1  0  0  0
    7.3270   -4.7206    0.0000 O   0  0
    6.0270   -2.4706    0.0000 C   0  0
    6.0270   -0.9706    0.0000 O   0  5
    4.7278   -3.2202    0.0000 O   0  0
    9.9270   -3.2206    0.0000 C   0  0
    9.9270   -4.7206    0.0000 O   0  0
   11.2263   -2.4710    0.0000 O   0  0
   17.6270   -0.9706    0.0000 O   0  0
   17.6270   -2.4706    0.0000 C   0  0  2  0  0  0
   16.3270   -3.2206    0.0000 C   0  0  1  0  0  0
   16.3270   -4.7206    0.0000 O   0  0
   15.0270   -2.4706    0.0000 C   0  0
   15.0270   -0.9706    0.0000 O   0  5
   13.7277   -3.2202    0.0000 O   0  0
   18.9270   -3.2206    0.0000 C   0  0
   18.9270   -4.7206    0.0000 O   0  0
   20.2262   -2.4710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 29 28  1  1
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
M  CHG  4   2   1   8   1  23  -1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16613

> <plate>
PLATE 001

> <well>
D17

> <supplier_cmpd_name>
Pentolinium Tartrate

> <ctcr_id>
1933

> <supplier_cmpd_id>
T1236

> <smiles>
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PENTOLINIUM TARTRATE","Pentolonium tartrate",Pendine,Recuryl,Tensilest,"Pentalinium tartrate","Pentolonii tartras","Pentolinium di(L(+)-tartrate)","Pentolinium di(L(+)tartrate)","Pentapyrrolidium bi
tartrate","Tartrato de pentolonio","Tartrate de pentolonium",5,T1236,Prestw-188,"Pentolinium Tartrate","Pentolinium bitartrate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5849}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16614

> <plate>
PLATE 001

> <well>
D18

> <supplier_cmpd_name>
8-Methoxypsoralen

> <ctcr_id>
1812

> <supplier_cmpd_id>
T1548

> <smiles>
COc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{CYP3A4,CYP2A13,MAOA,CYP2A6,ACHE,TSHR,CYP2C19,MAPK1,CYP2D6,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Kinase,Protease,"Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (fa
mily A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 2C19","CMGC protein kinase MAPK family","C
ytochrome P450 2D6","Metallo protease M34 family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catecholamine turnover","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Glyco
protein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Phospholipid metabolism","Leishmania infection","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P45
0 - arranged by substrate type","Amine Oxidase reactions","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of ant
hrax toxins","Biosynthesis of maresins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasi
te infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A1,CYP1A2,CYP2A13,CYP2A6,CYP3A4}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{8MO,methoxsalen,8-Methoxypsoralen,8Methoxypsoralen,298-81-7,298817,XANTHOTOXIN,Ammoidin,Meladinine,Xanthotoxine,8-MOP,8MOP,Meloxine,Oxsoralen,"9-Methoxy-7H-furo(3,2-g)chromen-7-one","9Methoxy7Hfuro(3
,2g)chromen7one",Meladinin,Oxypsoralen,Puvalen,Meladoxen,Ammodin,Uvadex,Methoxa-Dome,MethoxaDome,8-Methoxypsoralene,8Methoxypsoralene,Ox,T1548,45923,NSC45923,SAM002548974,1500400,"NSC 45923
NSC 45923",Methoxsalen,CPD000071170,METHOXSALEN}

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

> <classes>
{DNA photoadsorption,pigmentation agent,antipsoriatic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    1.4851   -1.5024    0.0000 C   0  0
    2.1092   -0.1384    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0  1  0  0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 O   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.1234   -5.4906    0.0000 N   0  0
    6.5929   -4.6843    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6281    2.3993    0.0000 C   0  0
    5.0501    1.9218    0.0000 C   0  0
    6.3350    1.1594    0.0000 N   0  0
    5.0354    0.4219    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  3  1  0
 16 14  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 10  1  0
 22 23  2  0
 19 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16615

> <plate>
PLATE 001

> <well>
D19

> <supplier_cmpd_name>
Mitomycin C

> <ctcr_id>
1138

> <supplier_cmpd_id>
T6890

> <smiles>
CO[C@]12[C@@H](COC(N)=O)C3=C(N1CC4N[C@@H]24)C(=O)C(=C(N)C3=O)C

> <pd_targets>
{IDO1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Tryptophan catabolism"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent","DNA synthesis inhibitor"}

> <synonyms>
{LSM-1590,LSM1590,SR-05000001845,SR05000001845,Spectrum2_000920,Spectrum2000920,Spectrum2-000920,"Spectrum2 000920",Spectrum3_001792,Spectrum3001792,Spectrum3-001792,"Spectrum3 001792",Spectrum4_00092
9,Spectrum4000929,Spectrum4-000929,"Spectrum4 000929",Spectrum5_001888,Spectrum5001888,Spectrum5-001888,"Spectrum5 001888",BSPBio_003343,BSPBio003343,BSPBio-003343,"BSPBio 003343",KBioGR_001458,KBioGR
001458,KBioGR-001458,"KBioGR 001458",SPECTRUM330002,DivK1c_001034,DivK1c001034,DivK1c-001034,"DivK1c 001034",SPBio_000800,SPBio000800,SPBio-000800,"SPBio 000800",CHEBI:91730,HMS503O09,KBio1_001034,KBi
o1001034,KBio1-001034,"KBio1 001034",KBio3_002845,KBio3002845,KBio3-002845,"KBio3 002845",NINDS_001034,NINDS001034,NINDS-001034,"NINDS 001034",HMS1923I11,HMS2091C19,330002,"MITOMYCIN C"}

> <pdid>
PD001946

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{5702003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 N   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 11 17  1  0
 17  5  1  0
 17 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16616

> <plate>
PLATE 001

> <well>
D20

> <supplier_cmpd_name>
Ro 5-3335

> <ctcr_id>
256

> <supplier_cmpd_id>
T4687

> <smiles>
Clc1ccc2NC(=O)CN=C(c3[nH]ccc3)c2c1

> <pd_targets>
{KMT2A,MEN1,TAT}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{30195-30-3,30195303,"Ro 5-3335","Ro 53335",Ro5-3335,Ro53335,Ro-5-3335,UNII-DLH4T68L7I,UNIIDLH4T68L7I,"7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one","7chloro5(1Hpyrrol2yl)1,3dihydro
1,4benzodiazepin2one",DLH4T68L7I,CHEMBL91609,MLS000736730,"7-Chloro-5-(2-pyrryl)-3H-1,4-benzodiazepin-2(H)-one","7Chloro5(2pyrryl)3H1,4benzodiazepin2(H)one",NSC66020,"NSC 66020",2H-1,2H1,4-,4,T4687,"2
H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-pyrrol-2-yl-"}

> <pdid>
PD015929

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64983}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.9855   -2.2574    0.0000 Cl  0  0
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 13  1  0
 29 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16617

> <plate>
PLATE 001

> <well>
D21

> <supplier_cmpd_name>
Quinacrine dihydrochloride

> <ctcr_id>
6323

> <supplier_cmpd_id>
T0942

> <smiles>
Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <pd_targets>
{KDM4E,MAPT,THRB,ALDH1A1,LMNA,RECQL,HBB,KMT2A,APEX1,NFO,ALD,HSD17B10,POLB,CASP7,PMP22,MEN1,TP53,GMNN,CASP1,CYP3A4,RORC,ALOX15,NPSR1,AOX1,PLA2G1B,PTGS1,PTGS2,USP2,ADRA1B,RPOA,RPOB,RPOC,RPOZ,CFTR,TPR,BC
HE,ABCB11,SCN1A,SCN2A,SCN3A,CHRM3,CHRM5,PRNP,MTOR,ADRA2C,ADRA2B,SLC6A2,CHRM4,ADRA1D,CACNA1C,CHRM1,ABCB1,ACHE,DRD3,HRH2,HTR2A,ADRA2A,CHRM2,PLA2G6,PLA2G4A,PLCL1,GNAI1,RGS12,HIF1A,BRCA1,NFKB1,CYP2D6,CYP1
A2,THPO,LEF,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Transcription factor",Enzyme,"Other nuclear protein","Secreted protein","Unclassified protein","Membrane receptor","Ion channel",Transporter,"Surface
 antigen",Eraser,"Nuclear receptor",Oxidoreductase,Reader,Hydrolase,Protease,"Cytochrome P450","Family A G protein-coupled receptor",Transferase,"Other ion channel","Primary active transporter","Volta
ge-gated ion channel",Kinase,"Electrochemical transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Peptide receptor (fam
ily A GPCR)","Small molecule receptor (family A GPCR)","Chloride channel","ATP-binding cassette","Voltage-gated sodium channel","Protein Kinase","SLC superfamily of solute carriers","Voltage-gated cal
cium channel","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Short p
eptide receptor (family A GPCR)","Cysteine protease CA clan","Monoamine receptor","Cystic fibrosis transmembrane conductance regulator","ABCB subfamily","Atypical protein kinase group","SLC06 neurotra
nsmitter transporter family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Neuro
peptide receptor","Cysteine protease C19 family","Adrenergic receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Dopamine receptor","Histamine receptor","Serotonin receptor","Aty
pical protein kinase FRAP subfamily","Cytochrome P450 family 2","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","Glyco
hormone receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","G protein-coupled recepto
rs","Glycerophospholipid turnover","Other ion channels","Acetylcholine turnover","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Voltage-gated io
n channels","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retinoic acid-related orphans
",Lipoxygenases,"Neuropeptide S receptor","Phospholipase A<sub>2</sub>","CA: Cysteine (C) Peptidases",Adrenoceptors,"Chloride channels","ABCB subfamily","Acetylcholine receptors (muscarinic)",Atypical
,"SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors","C14: Caspase","C19: Ubiquitin-specific protease
",CFTR,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","FRAP subfamily","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone re
ceptors"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins",Metabolism,"Cell Cycle","Immune System","Gene expression (Transcription)","DNA Repair","Programmed Cell Death","Developmental Biology",Disease,"Signal Trans
duction",Autophagy,"Transmission across Chemical Synapses","Post-translational protein modification","Biological oxidations",Mitotic,"Innate Immune System","RNA Polymerase II Transcription","Base Exci
sion Repair","Metabolism of amino acids and derivatives",Apoptosis,"Nervous system development","Cell Cycle Checkpoints","Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofacto
rs","Signaling by GPCR",Macroautophagy,"Disorders of transmembrane transporters","Abacavir transport and metabolism","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Phas
e I - Functionalization of compounds","M Phase","Neutrophil degranulation","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Intrinsic Pat
hway for Apoptosis","EGR2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Selective autophagy","Metabolism of steroids","Axon guidance"
,"SLC transporter disorders","Abacavir transmembrane transport","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Ethanol
 oxidation","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","
p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived S
PMs","Leishmania parasite growth and survival","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)",Aggrephagy,"Bile acid and bile 
salt metabolism","NCAM signaling for neurite out-growth","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (i) signalling events","Post NMDA receptor activation events","SUMOylation of i
ntracellular receptors","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","Cytochrome c-mediat
ed apoptotic response","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","RUNX3 Regulates
 Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Acyl chain remodelling of PC","Regulation of TP53 Activity","Am
ine ligand-binding receptors","Synthesis of PC","Synthesis of bile acids and bile salts","NCAM1 interactions","Acyl chain remodeling of CL","Opioid Signalling","Activation of AMPK downstream of NMDARs
","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesi
s of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation",Adrenoceptor
s,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Muscarinic acetylcholine receptors","Dopamine receptors","Serotonin receptors","G-protein mediated events","Initiation of Nucl
ear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","PLC beta mediated events","Ca-dependent events","phospho-PLA2 pathway","Cellular resp
onses to external stimuli",Hemostasis,"Cellular responses to stress","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Cellular 
response to hypoxia","Homology Directed Repair","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake an
d function of anthrax toxins","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activatio
n","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PLA2G1B}

> <broad_moa>
{"cytokine production inhibitor","NFkB pathway inhibitor","TP53 activator"}

> <synonyms>
{"Quinacrine hydrochloride",130-42-7,130427,"130 42 7","Mepacrine hydrochloride",Chemiochin,Malaricida,Methoquine,Atebrine,Crinodora,Italchin,Metochin,Metoquin,Metoquine,Palacrin,Palusan,Pentilen,Mecr
yl,"Atabrine hydrochloride",NSC14229,"Atebrin hydrochloride",Chi,T0942,14229,"NSC 14229
NSC 14229","Quinacrine dihydrochloride",Mepacrine}

> <pdid>
PD009806

> <targets>
{}

> <classes>
{"PLA2 inhibitor"}

> <pubchem_cids>
{5351141,92032232}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16618

> <plate>
PLATE 001

> <well>
D22

> <supplier_cmpd_name>
Chloroambucil

> <ctcr_id>
2305

> <supplier_cmpd_id>
T0975

> <smiles>
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

> <pd_targets>
{SLCO1B3,PMP22,HIF1A,TSHR,MAPT,CYP2D6,CHRM1,THPO,GMNN,NFKB1,LMNA,AKR1B1,TGR}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Electrochemical transporter","Family A G protein-coupled recept
or","Cytochrome P450",Oxidoreductase,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","SLC21/SLCO family of 
organic anion transporting polypeptides","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.-.-.- Oxidoreductases","SLCO family of organic anion transporting polypeptides",
"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cellular responses to external stimuli",Disease,"Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Immune System","Metabolism of lipids","Nervous sys
tem development","Cellular responses to stress","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregatio
n",Mitotic,"Cytokine Signaling in Immune system","Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cellular response to hypoxia","Leishmania infection","Neurot
ransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Mitotic G1 phase and G1/S transitio
n","Signaling by Interleukins","M Phase","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Acti
vation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Interleukin-1 family signaling","Mitotic Meta
phase and Anaphase","Metabolism of steroid hormones","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xen
obiotics,"Amine ligand-binding receptors","Activation of the pre-replicative complex","Interleukin-1 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytok
ines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Init
iation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{RESTW107,chlorambucil,305-03-3,305033,Ambochlorin,Chloroambucil,Leukeran,Chloraminophen,Chlorbutin,Chloraminophene,Chlorobutine,Amboclorin,Chlorbutine,Chlorobutin,Linfolizin,Linfolysin,Ecloril,Elcori
l,"Phenylbutyric acid nitrogen mustard",Chlocambucil,Lymphol,T0975,3088,C0253,SAM002564202,1500171,Prestw-1079,"NSC 3088",Chlorambucil,CPD000058372,CHLORAMBUCIL}

> <pdid>
PD002434

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent","Alkylating agent"}

> <pubchem_cids>
{2708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2849    0.0000 N   0  0
  -12.9633   -6.0421    0.0000 C   0  0
  -10.3655   -6.0281    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16619

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Itopride hydrochloride

> <ctcr_id>
5303

> <supplier_cmpd_id>
T1552

> <smiles>
COc1ccc(cc1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <pd_targets>
{ACHE,LMNA,SMN1,MAPK1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other nuclear protein","Epigenetic regulator",Reader,Kinase,"Methyl-lysine/arginine binding protein","Protein Kinase","Tudor domain","CMGC protein kinase group","CMGC protein kinase
 MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC","Cell Cycle","Metabolism of RNA","Immune System",Mitotic,"Metabolism of non-coding RNA
","Innate Immune System","M Phase","snRNP Assembly","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","MyD88 cascade initiated on 
plasma membrane","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets",
"ERKs are inactivated"}

> <broad_targets>
{DRD2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Itopride,122898-67-3,122898673,"N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide","N(4(2(Dimethylamino)ethoxy)benzyl)3,4dimethoxybenzamide","Itopride free base",UNII-81BMQ80QRL,UNII81BMQ8
0QRL,"Itopride (INN)",Itax,"N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4-dimethoxybenzamide","N((4(2(dimethylamino)ethoxy)phenyl)methyl)3,4dimethoxybenzamide",81BMQ80QRL,n-(4-(2-(dimethylami,n(4(
2(dimethylami,T1552,Prestw-1295,"Itopride hydrochloride"}

> <pdid>
PD001662

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3792}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16620

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Carbachol

> <ctcr_id>
1858

> <supplier_cmpd_id>
T0105

> <smiles>
[Cl-].C[N+](C)(C)CCOC(N)=O

> <pd_targets>
{CHRM2,CHRM3,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,AMPC,CHRM1,CHRM4,CHRM5,CHRNA1,GPM3,ACHE,TSHR,ARRB1,MLN,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Other nuclear protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A G
PCR)","Nicotinic acetylcholine receptor","Peptide receptor (family A GPCR)","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","Glycohormone receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","Acetylcholine turnover","Acetylcholine receptors (muscarinic)","Nicotinic acetylcholine receptors","Glycopr
otein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System",Metabolism,Disease,"Cell Cycle","Signaling by GPCR","Transmission across Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of signal tra
nsduction by growth factor receptors and second messengers",Mitotic,"GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Leishmania infect
ion","Oncogenic MAPK signaling","M Phase","Class A/1 (Rhodopsin-like receptors)","Acetylcholine binding and downstream events","Glycerophospholipid biosynthesis","Leishmania parasite growth and surviv
al","Signaling by RAS mutants","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Postsynaptic nicotinic acetylcholine receptors","Synthesis of PC","Anti-inflammatory response favourin
g Leishmania parasite infection","Signaling downstream of RAS mutants","Peptide ligand-binding receptors","Mitotic Anaphase","Muscarinic acetylcholine receptors","Highly calcium permeable postsynaptic
 nicotinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA2}

> <broad_moa>
{"cholinergic receptor agonist"}

> <synonyms>
{carbachol,51-83-2,51832,"Carbamoylcholine chloride","Carbamylcholine chloride",Jestryl,Miostat,Carbacholine,Carbocholine,Doryl,"Isopto Carbachol","CARBACHOL CHLORIDE",Carbacholin,Carbacolina,Carbamio
tin,Carbocholin,Carbochol,Carcholin,Coletyl,Vasoperi,T0105,1500158,Prestw-880,Carbachol,CARBACHOL}

> <pdid>
PD013195

> <targets>
{}

> <classes>
{miotic,cholinergic}

> <pubchem_cids>
{5831,521353,53627818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   11.9554   -0.4782    0.0000 H   0  3
    9.4554   -0.4782    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16621

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Doxepin hydrochloride

> <ctcr_id>
6207

> <supplier_cmpd_id>
T1540

> <smiles>
[H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13

> <pd_targets>
{CHRM2,SLC6A4,CHRM5,SLC6A2,CHRM3,HRH1,HTR2A,ADRA2C,CHRM4,SLC6A3,CHRM1,HTR1A,ADRA1A,CYP2D6,ADRA2A,ADRA2B,ADRA1B,ADRA1D,RORC,TGR,HTR1B,HTR1D,HTR1F,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,HRH2
,SIGMAR1,DRD3,SLC22A1,HRH4,KCNH2,NFKB1,PMP22,RECQL,KDM4E,ALDH1A1,TSHR,CYP1A2,KMT2A,MEN1,LMNA,DRD2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Cytochrome P450","Small molecule receptor (family A GPCR)","SLC superfamily of solute carri
ers","Cytochrome P450 family 2","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2D","Acetylcholine receptor","Histamine receptor","Serotonin receptor","Adrener
gic receptor","Cytochrome P450 2D6","Transcription factor","Ion channel","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Other nuclear protein","Nuclear receptor","Voltage-gat
ed ion channel",Eraser,Oxidoreductase,Reader,"Nuclear hormone receptor subfamily 1","Potassium channels","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,
"Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channel","Jumonji domain-containing","Glycohormone receptor","Cytochrome
 P450 family 1A","Nuclear hormone receptor subfamily 1 group F member 3","Dopamine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Cytochrome P450","Acetylcholine receptors (muscarinic)","SLC6 neurotransmitter transporter family","
Histamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily","Other protein targets","Ion channels","Nuclear hormone rec
eptors","Sigma receptors","Voltage-gated ion channels","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","Dopamine receptors","SLC22 family of organic cation and anion transporters","P
otassium channels","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","CYP1 family","Organic cation transporters (OCT)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System",Disease,Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biological oxidations","GPCR ligand b
inding","Neurotransmitter clearance","SLC transporter disorders","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Defect
ive SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Amine ligand-binding receptors",Xenobi
otics,"Muscarinic acetylcholine receptors","Histamine receptors","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","Gene expression (Transcription)","Transport of small molecules","Muscle contrac
tion","Immune System","Developmental Biology","Cell Cycle","RNA Polymerase II Transcription","Infectious disease","SLC-mediated transmembrane transport","Cardiac conduction","Cytokine Signaling in Imm
une system","Nervous system development",Mitotic,"Generic Transcription Pathway","Leishmania infection","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compound
s","Phase 3 - rapid repolarisation","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Transcriptional regulation by RUNX3","Leishmania parasite gr
owth and survival","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Interleukin-1 family signaling","Ethanol oxidation","Mitotic Metaphase and Anaphase","RUNX3 Regulates 
Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Interleukin-1 signaling","Mitotic Anaphase","ADORA2B mediated anti-
inflammatory cytokines production","Dopamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembl
y","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1,SLC6A2,SLC6A4}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Cidoxepin hydrochloride",UNII-XI27WMG8QK,UNIIXI27WMG8QK,"UNII XI27WMG8QK",1229-29-4,1229294,"1229 29 4",25127-31-5,25127315,"25127 31 5",P-4599,P4599,"P 4599",XI27WMG8QK,Curatin,Silenor,Adapin,"Cido
xepin hydrochloride (USAN)",Sinequan,"Doxepine h",T1540,SAM001246976,1500264,"Doxepin hydrochloride",CPD000449270,"DOXEPIN HYDROCHLORIDE"}

> <pdid>
PD009013

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{5281088,92032367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16622

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Mitotan

> <ctcr_id>
3465

> <supplier_cmpd_id>
T1199

> <smiles>
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl

> <pd_targets>
{BLM,CYP3A4,TSHR,LEF,LMNA,ATM,TDP1,CHRM1,KDM4E,HIF1A,MAPT,ADORA3,HTR2B,HTR6,ADRA2A,SLC6A2,SLC6A3,SLC6A4,CYP11A1,CYP11B1,AR,CYP2C9,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Protease
,Kinase,Hydrolase,Eraser,"Electrochemical transporter","Nuclear receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Small molecule receptor (fa
mily A GPCR)","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 11","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Glycohormone receptor","Metallo 
protease MAE clan","Atypical protein kinase group","Monoamine receptor","Jumonji domain-containing","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Cytochrome P
450 family 11A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Metallo protease M34 family","Atypical protein kinase PIKK family","Acetylcholine rec
eptor","Adenosine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 11A1","Cytochrome P450 11B1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 family 2",
"Cytochrome P450 family 2C","Cytochrome P450 2C9","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Nuclear hormone receptors","C
YP3 family","Glycoprotein hormone receptors",Atypical,"Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases","Adenosine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC6 
neurotransmitter transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Steroid hormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter sub
family","3C. 3-Ketosteroid receptors","Other PIKK family kinases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Double-Strand Break Repair","Metab
olism of lipids","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Signaling by GPCR","Cellular responses to stress","Transmission across Chemical Synapses","Disorders of transmembrane transporte
rs","Biological oxidations","RNA Polymerase II Transcription","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and actions of bacte
rial toxins","M Phase","G1/S DNA Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","GPCR ligand binding","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmi
ssion","SLC transporter disorders","Neurotransmitter clearance","Phase I - Functionalization of compounds","Generic Transcription Pathway","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage ch
eckpoint","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Transc
riptional regulation by RUNX2","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Depe
ndent G1 DNA Damage Response","Amine ligand-binding receptors","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","Endogenous sterols","RUNX2 regulates bone development","
Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Mus
carinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors",Adrenoceptors,"RUNX2 regulates osteoblast differentiation","Presynaptic phase 
of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{CYP11A1,CYP11B1,ESR1}

> <broad_moa>
{"antineoplastic agent"}

> <synonyms>
{NCGC00015226-03,NCGC0001522603,NCGC00015226-04,NCGC0001522604,mitotane,53-19-0,53190,Mitotan,Lysodren,"o,p'-DDD","o,p'DDD",Chloditan,Chlodithane,Khlodithan,Chlodithan,"1-(2-Chlorophenyl)-1-(4-chlorop
henyl)-2,2-dichloroethane","1(2Chlorophenyl)1(4chlorophenyl)2,2dichloroethane","2,4'-Ddd","2,4'Ddd",Mitotano,1-Chloro-2-(2,1Chloro2(2,2-dichloro-1-(4-chlorophenyl,2dichloro1(4chlorophenyl,T1199,38721,
NSC38721,330082,Prestw-1444,"NSC 38721
NSC 38721",Mitotane,MITOTANE}

> <pdid>
PD002550

> <targets>
{Apoptosis}

> <classes>
{Adrenal cytotoxic agent,antineoplastic,insecticide,Apoptosis}

> <pubchem_cids>
{4211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
   -2.5953   -3.0022    0.0000 C   0  0
   -3.8990   -0.7544    0.0000 N   0  0
   -5.1970   -1.5061    0.0000 C   0  0
   -3.9015    0.7456    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16623

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Rivastigmine

> <ctcr_id>
158

> <supplier_cmpd_id>
T0229

> <smiles>
CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C

> <pd_targets>
{ACHE,BCHE,CHRNE}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor epsilon subunit"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Glycerophospho
lipid biosynthesis","Acetylcholine binding and downstream events","Synthesis of PC","Postsynaptic nicotinic acetylcholine receptors","Highly sodium permeable postsynaptic acetylcholine nicotinic recep
tors"}

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{RESTW133,"RESTW 133",rivastigmine,123441-03-2,123441032,"123441 03 2",Exelon,"ENA 713 free base",ENA-713,ENA713,"ENA 713","(S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)carbamate","(S)3(1(dimethy
lamino)ethyl)phenyl ethyl(methyl)carbamate","(S) 3 (1 (dimethylamino)ethyl)phenyl ethyl(methyl)carbamate",UNII-PKI06M3IW0,UNIIPKI06M3IW0,"UNII PKI06M3IW0",SDZ-ENA-713,SDZENA713,"SDZ ENA 713",CHEMBL636
,SDZ-212-713,SDZ212713,"SDZ 212 713",PKI06M3IW0,"(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate","(S)3(1(Dimethylamino)ethyl)phenyl ethylmethylcarbamate","(S) 3 (1 (Dimethylamino)ethyl)phen
yl ethylmethylcarbamate",T0229,Prestw-1334,Rivastigmine}

> <pdid>
PD009603

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{77991}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    7.6894   -1.1304    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16624

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Promazine hydrochloride

> <ctcr_id>
11063

> <supplier_cmpd_id>
T0766

> <smiles>
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12

> <pd_targets>
{CYP2C19,HIF1A,CYP1A2,SCN1A,SCN2A,SCN3A,THPO,CYP2D6,PDR5,DRD2,LEF,CHRM1,ADRA1B,DRD3,TSHR,HRH1,ADRA2A,ALB,DRD1,DRD4,DRD5,TP53,CHRM2,ADRA1A,TPR,HTR2C,LMNA,PMP22,MAPT,NPSR1,KDM4E,GFER,HRH2,CHRM5,HTR1A,HT
R2A,MTOR,ADRA1D,SLC6A2,HTR2B,SIGMAR1,ADRA2C,CHRM4,SLC6A4,ADRA2B,CHRM3,HTR6,PRNP,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Unclassified protein",Transporter,"Membrane receptor","Secreted protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Surface
 antigen","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor",Protease,Oxidoreductase,Eraser,Kinase,"Electrochemical transporter","Cytochrome P450 family 2","Cytochrome
 P450 family 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Metallo protease","Peptide receptor (family A GPCR)","Lysine demethylase","Protein Kinase","SLC superfamily of
 solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","Metallo protease MAE clan","Glycohormone receptor","Short peptide receptor (
family A GPCR)","Jumonji domain-containing","Atypical protein kinase group","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Cytochrome P450 2C19","
Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine receptor","Metallo protease M34 family","Acetylcholine receptor","Adrenergic receptor","Histamine receptor","Serotonin receptor","Neuropeptide rece
ptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Sigma
 receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Acetylcholine receptors (muscarinic)",Adrenoceptors,"Glycoprotein hormone receptors","Histamine receptors","5-Hy
droxytryptamine receptors","Neuropeptide S receptor","1.14.11.- Histone demethylases",Atypical,"SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Organic cation transporters (OCT)","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Hemostasis,"Signal Transduction",Disease,"Cell Cycle","Developmental Biology","Neuronal System","Protein localization","Gene expression (Transcript
ion)","Transport of small molecules","Biological oxidations","Cellular responses to stress","Platelet activation","signaling and aggregation","Signaling by GPCR","Infectious disease","Metabolism of li
pids","Cell Cycle Checkpoints",Mitotic,"Nervous system development","Transmission across Chemical Synapses","Mitochondrial protein import","RNA Polymerase II Transcription","Disorders of transmembrane
 transporters","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Uptake an
d actions of bacterial toxins","Leishmania infection","Metabolism of steroids","G1/S DNA Damage Checkpoints","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitte
r receptors and postsynaptic signal transmission","Generic Transcription Pathway","SLC transporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Axon guidance","Transport of bile salt
s and organic acids","metal ions and amine compounds","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-li
ke receptors)","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and 
Anaphase","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","Serotoni
n clearance from the synaptic cleft","NCAM signaling for neurite out-growth","Organic cation/anion/zwitterion transport",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favour
ing Leishmania parasite infection","Recycling of bile acids and salts","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","Post NMDA receptor activation events","Regulation of TP53 Activity","N
CAM1 interactions","Organic cation transport","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors","Muscarinic acetylcholine receptors",Adrenocept
ors,"ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Stabilization of p53","Serotonin receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NM
DARs","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,HRH1,HTR2A,HTR2C}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"PROMAZINE HYDROCHLORIDE",53-60-1,53601,"Promazine Hcl",Sparine,Starazin,Talofen,"Promazine (hydrochloride)","Promazine monohydrochloride",UNII-U16EOR79U4,UNIIU16EOR79U4,"RP 4560","N,N-dimethyl-3-(10
H-phenothiazin-10-yl)propan-1-amine hydrochloride","N,Ndimethyl3(10Hphenothiazin10yl)propan1amine hydrochloride",T0766,"Promazine hydrochloride"}

> <pdid>
PD010036

> <targets>
{5-HT,mAChR,"Adrenergic Receptor",Dopamine}

> <classes>
{Neuroscience,"GPCR/G Protein"}

> <pubchem_cids>
{5887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
   11.1315    0.7058    0.0000 Cl  0  0
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0  2  0  0  0
    0.0000    2.1386    0.0000 C   0  0
    1.8043    1.4745    0.0000 N   0  0
    2.9128    0.4627    0.0000 C   0  0
    2.5905   -1.0023    0.0000 O   0  0
    4.3435    0.9159    0.0000 C   0  0
    5.4529   -0.0937    0.0000 C   0  0
    6.8820    0.3621    0.0000 C   0  0
    7.2017    1.8277    0.0000 C   0  0
    6.0924    2.8373    0.0000 C   0  0
    4.6633    2.3815    0.0000 C   0  0
    8.6308    2.2835    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16625

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
PNU 282987

> <ctcr_id>
12003

> <supplier_cmpd_id>
T2422

> <smiles>
Cl.C1CN2CCC1[C@H](C2)NC(=O)c1ccc(cc1)Cl

> <pd_targets>
{ALOX15,TSHR,CHRNA7,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Ligand-gated ion channel","Peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor","5HT3 re
ceptor","Glycohormone receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Ligand-gated ion channels",Lipoxygenases,"Glycoprotein hormone receptors","Nicotinic acetylcholine receptors","5-
HT<sub>3</sub> receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Metabolism of lipids","Infectious disease","Transmission across Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infect
ion","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Acetylcholine binding and downstream events","Biosy
nthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Postsynaptic nicotinic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins",
"ADORA2B mediated anti-inflammatory cytokines production","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"cholinergic receptor agonist"}

> <synonyms>
{PNU-282987,PNU282987,123464-89-1,123464891,"PNU282987 HCl",UNII-810P1694K2,UNII810P1694K2,"(R)-4-Chloro-N-(quinuclidin-3-yl)benzamide hydrochloride","(R)4ChloroN(quinuclidin3yl)benzamide hydrochlorid
e","123464-89-1 (HCl salt)","123464891 (HCl salt)",810P1694K2,"Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, monohydrochloride","Benzamide, N(3R)1azabicyclo(2.2.2)oct3yl4chloro, monohydroch
loride","PNU-282,987","PNU282,987",T2422,"PNU 282987"}

> <pdid>
PD017769

> <targets>
{"¦Á7 nAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11243536}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9 10  0  0  1  0            999 V2000
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0  1  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    2.6413   -2.1054    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  1  1  0
  5  8  1  0
  8  1  1  0
  3  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16626

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Nortropine

> <ctcr_id>
12004

> <supplier_cmpd_id>
T1341

> <smiles>
[C@@H]12CC(C[C@@H](CC1)N2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nortropine,538-09-0,538090,exo-8-Azabicyclo(3.2.1)octan-3-ol,exo8Azabicyclo(3.2.1)octan3ol,"(1S,5R)-8-AZABICYCLO(3.2.1)OCTAN-3-OL","(1S,5R)8AZABICYCLO(3.2.1)OCTAN3OL",Nortropenol,501-33-7,501337,"(1r
,5s)-8-azabicyclo(3.2.1)octan-3-ol","(1r,5s)8azabicyclo(3.2.1)octan3ol","Nortropidine, 2,3-dihydro-3-hydroxy-","Nortropidine, 2,3dihydro3hydroxy","1alpha-H,5alpha-H-Nortropan-3alpha-ol","1alphaH,5alph
aHNortropan3alphaol",(1R,3R,5S,T1341}

> <pdid>
PD041626

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73480}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    7.7003   -2.2475    0.0000 Cl  0  0
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 O   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8111   -5.9702    0.0000 C   0  0
   -9.1071   -5.2134    0.0000 N   0  0
  -10.4114   -5.9544    0.0000 C   0  0
  -11.7052   -5.1954    0.0000 C   0  0
  -11.6948   -3.6954    0.0000 C   0  0
  -10.3906   -2.9544    0.0000 C   0  0
   -9.0968   -3.7134    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16627

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Pitofenone hydrochloride

> <ctcr_id>
12005

> <supplier_cmpd_id>
T4466

> <smiles>
Cl.O=C(OC)c1ccccc1C(=O)c3ccc(OCCN2CCCCC2)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pitofenone hydrochloride",1248-42-6,1248426,"PITOFENONE HCL",UNII-HE1ZA4ZBEX,UNIIHE1ZA4ZBEX,HE1ZA4ZBEX,Baralginketone,Bulgarketone,"methyl 2-(4-(2-piperidin-1-ylethoxy)benzoyl)benzoate hydrochloride
","methyl 2(4(2piperidin1ylethoxy)benzoyl)benzoate hydrochloride","METHYL 2-(4-(2-PIPERIDINOETHOXY)BENZOYL)BENZOATE","METHYL 2(4(2PIPERIDINOETHOXY)BENZOYL)BENZOATE",T4466}

> <pdid>
PD013578

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{121097}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.4649   -8.5570    0.0000 O   0  0
    1.0464   -8.0694    0.0000 C   0  0
    0.7588   -6.5990    0.0000 C   0  0
    1.7829   -5.5029    0.0000 O   0  0
    1.0494   -4.2146    0.0000 C   0  0
   -0.4158   -4.4751    0.0000 C   0  0
   -0.6000   -5.9637    0.0000 C   0  0
   -1.9127   -6.6897    0.0000 O   0  0
    1.5767   -2.8095    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16628

> <plate>
PLATE 001

> <well>
E12

> <supplier_cmpd_name>
Pentostatin

> <ctcr_id>
6972

> <supplier_cmpd_id>
T4006

> <smiles>
OCC1OC(CC1O)n2cnc3[C@H](O)CN=CNc23

> <pd_targets>
{ADA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Adenosine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{"adenosine deaminase inhibitor","ribonucleotide reductase inhibitor"}

> <synonyms>
{Co-V,CoV,Vidarbine,CO-Vidarabine,COVidarabine,2'-Deoxycoformycin,2'Deoxycoformycin,NSC218321,PD-ADI,PDADI,"Deaminase inhibitor (PD)","Vira A deaminase inhibitor",Covidarabine,"Deaminase inhibitor","N
SC 218321","CL 67310465",53910-25-1,53910251,Niapent,SCHEMBL172758,CHEMBL360191,NSC247520,NSC,T4006,218321,Pentostatin}

> <pdid>
PD009968

> <targets>
{}

> <classes>
{"Adenosine deaminase inhibitor"}

> <pubchem_cids>
{40926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    7.7937   -1.5213    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 O   0  0
    2.5893   -6.0044    0.0000 C   0  0
    1.2924   -5.2507    0.0000 C   0  0
    2.5845   -7.5044    0.0000 C   0  0
   14.1943   -1.1310    0.0000 O   0  0
   14.1943   -2.6310    0.0000 C   0  0  2  0  0  0
   12.8943   -3.3810    0.0000 C   0  0  1  0  0  0
   12.8943   -4.8810    0.0000 O   0  0
   11.5943   -2.6310    0.0000 C   0  0
   11.5943   -1.1310    0.0000 O   0  0
   10.2951   -3.3806    0.0000 O   0  0
   15.4943   -3.3810    0.0000 C   0  0
   15.4943   -4.8810    0.0000 O   0  0
   16.7936   -2.6315    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 22 24  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16629

> <plate>
PLATE 001

> <well>
E13

> <supplier_cmpd_name>
Tolterodine tartrate

> <ctcr_id>
7521

> <supplier_cmpd_id>
T0099

> <smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tolterodine tartrate",124937-52-6,124937526,"124937 52 6","Detrol LA",Detrol,PNU-200583E,PNU200583E,"PNU 200583E",UNII-5T619TQR3R,UNII5T619TQR3R,"UNII 5T619TQR3R","Tolterodine L-Tartrate","Tolterodi
ne LTartrate","Tolterodine L Tartrate",Kabi-,Kabi,S2550,"Tolterodine tartrate (Detrol LA)"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{443878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 17  0  0  0  0            999 V2000
   21.8999    0.3750    0.0000 Br  0  5
   19.3999    0.3750    0.0000 Br  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 N   0  3
   16.8992    0.7496    0.0000 C   0  0
   15.5999   -1.5000    0.0000 C   0  0
   16.8988   -0.7502    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  4   1  -1   2  -1   4   1  17   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16630

> <plate>
PLATE 001

> <well>
E14

> <supplier_cmpd_name>
Decamethonium bromide

> <ctcr_id>
4663

> <supplier_cmpd_id>
T0818

> <smiles>
[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <pd_targets>
{NFKB1,ACHE,CHRM1,HSD17B10,LMNA,CHRM2,CHRNA4,HRH3,KDM4E,CHRNB2,APEX1,CHRNA2,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Other nuclear protein","Ion channel","Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,"Ligand-gated ion chan
nel",Eraser,"Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","Lysine demethylase","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","Jumonji domain-cont
aining","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Acetylcholine turnover","G protein-coupled receptors","Ligand-gated ion channels","Chromatin modifying enzymes","Acetylcholine receptors (muscarinic)","Nicotinic ace
tylcholine receptors","Histamine receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Cell Cycle","Neuronal System","DNA Repair","Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by GPCR","Metabolism of amino acid
s and derivatives",Mitotic,"Transmission across Chemical Synapses","Base Excision Repair","Signaling by Interleukins","Phospholipid metabolism","GPCR ligand binding","Branched-chain amino acid catabol
ism","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Interleukin-1 family signaling","Glycerophospholipid biosynthesis","Class A/1 
(Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Acetylcholine binding and downstream events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Interleukin-1
 signaling","Synthesis of PC","Amine ligand-binding receptors","Mitotic Anaphase","Postsynaptic nicotinic acetylcholine receptors","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-depen
dent MAPK1/3 activation","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Histamine receptors","Initia
tion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{"DECAMETHONIUM BROMIDE",541-22-0,541220,"Decamethonium dibromide","Decamethonium (Bromide)",Syncurine,Decacuran,"Decamethylene bis(trimethylammonium bromide)",UNII-55C6RK944K,UNII55C6RK944K,"Decameth
onium  bromide","Decamethylenebis(trimethylammonium br",T0818,S4072,1505991,Prestw-968,"Decamethonium bromide","Decamethonium Bromide"}

> <pdid>
PD004518

> <targets>
{AChR,nAChR}

> <classes>
{neuromuscular blocker,Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{10921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.4523   -0.4348    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.1651    1.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    1.7713   -2.1535    0.0000 C   0  0
    3.2417   -2.4501    0.0000 C   0  0
    3.7200   -3.8718    0.0000 C   0  0
    2.7279   -4.9969    0.0000 C   0  0
    1.2576   -4.7003    0.0000 C   0  0
    0.7792   -3.2786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16631

> <plate>
PLATE 001

> <well>
E15

> <supplier_cmpd_name>
Primidone

> <ctcr_id>
4168

> <supplier_cmpd_id>
T0024

> <smiles>
CCC1(C(=O)NCNC1=O)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,APEX1,POLB,CYP1A2,TRPM3,TSHR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,G
ABRP,GABRQ,CHRNA4,CHRNA7,GRIA2,GRIK2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor","Ion channel",Reader,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel","Ligand-gated ion cha
nnel",Bromodomain,"Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","GABA-A receptor","Nicotinic acetylcholine receptor","Ionotropic glutamate receptor","Cyt
ochrome P450 family 1A","Glycohormone receptor","Nicotinic acetylcholine receptor alpha subunit","AMPA receptor","Kainate receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","CYP1 family","Transient Receptor Potential channels","Glycop
rotein hormone receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine receptors","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Transport of small molecules",Disease,"Neuronal System","Base Excision Repair","Biological oxidations","Ion channel transport","Infectious disease","Transmission across Chemi
cal Synapses","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Stimuli-sensing channels","Leishmania infection","Neurotransmitter receptors and postsynaptic signal t
ransmission","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","TRP channels","Leishmania parasite growth and survival","GAB
A receptor activation","Acetylcholine binding and downstream events","Activation of NMDA receptors and postsynaptic events","Activation of kainate receptors upon glutamate binding","PCNA-Dependent Lon
g Patch Base Excision Repair",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Postsynaptic nicotinic acetylcholine receptors","Post NMDA receptor activation events","
Ionotropic activity of kainate receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Highly calcium permeable postsyn
aptic nicotinic acetylcholine receptors","Long-term potentiation","Activation of Ca-permeable Kainate Receptor"}

> <broad_targets>
{CHRNA4,CHRNA7,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIA2,GRIK2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{primidone,125-33-7,125337,Primaclone,Mysoline,2-Deoxyphenobarbital,2Deoxyphenobarbital,Lepimidin,Liskantin,Mylepsinum,Lepsiral,Misodine,Mizodin,Mylepsin,Neurosyn,Primidon,Sertan,2-Desoxyphenobarbital
,2Desoxyphenobarbital,Hexadiona,Majsolin,Milepsin,Misolyne,Prilepsin,Primakton,Primoline,Pryso,T0024,SAM002554925,1500501,Prestw-933,Primidone,CPD000058501,PRIMIDONE}

> <pdid>
PD001787

> <targets>
{Sodium Channel}

> <classes>
{anticonvulsant,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4909}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5925    6.0081    0.0000 N   0  3
    2.5879    7.5081    0.0000 O   0  0
    3.8940    5.2624    0.0000 O   0  5
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8926    3.7566    0.0000 C   0  0
    6.3982    3.0043    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
  4 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  CHG  2  29   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16632

> <plate>
PLATE 001

> <well>
E16

> <supplier_cmpd_name>
Nicardipine hydrochloride

> <ctcr_id>
7027

> <supplier_cmpd_id>
T1215

> <smiles>
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl

> <pd_targets>
{BLM,CYP3A4,GMNN,FTL,MAPT,PMP22,MAPK1,NPSR1,NFO,LMNA,MDH1,CYP2C9,ADORA2A,CYP2J2,SLC29A1,ADRA1A,ADRA1B,ADRA1D,CYP2C8,KCNA4,ADORA1,ABCB11,AMPC,ABCB1,NORA,CYP2C19,CYP1A2,CYP2D6,CACNA1C,CACNA1D,CACNA1S,AD
RA2A,ADRA2B,ADRA2C,ADORA3,ABCB1A,ABCB1B,MTOR,ABCG2,TRPA1,ABCC4,CACNA1F,CACNB2,CACNA2D1,PDE1A,PDE1B,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CALM1,NFKB1,HIF1A,THPO,TP53,TSHR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Membrane receptor","Other nuclear protein",Transporter,"Ion channel","Auxiliary transport protein","Transcription factor","Cytochrome P450",Ki
nase,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel","Primary active transporter","Calcium channel auxiliary subunit beta famil
y","Calcium channel auxiliary subunit alpha2delta family",Phosphodiesterase,"Cytochrome P450 family 3","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule re
ceptor (family A GPCR)","SLC superfamily of solute carriers","Potassium channels","ATP-binding cassette","Cytochrome P450 family 1","Voltage-gated calcium channel","Transient receptor potential channe
l","Phosphodiesterase 1","Cytochrome P450 family 3A","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Nucleotide-like receptor (family A GPCR)","SLC28 
and SLC29 families of nucleoside transporters","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Atypical protein kinase 
group","ABCG subfamily","ABCC subfamily","Phosphodiesterase 1A","Phosphodiesterase 1B","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 2C9","Adenosine 
receptor","SLC29 Facilitative nucleoside transporter family","Adrenergic receptor","Cytochrome P450 2C8","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","Atypical protein kinase PIK
K family","Acetylcholine receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Glycohormone receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","ATP-binding cas
sette transporter family","Cyclic nucleotide turnover/signalling","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CYP2 family: drug metabolising subset","Adeno
sine receptors","SLC28 and SLC29 families of nucleoside transporters","Potassium channels","ABCB subfamily","CYP1 family",Atypical,"Voltage-gated calcium channels","ABCG subfamily","Transient Receptor
 Potential channels","ABCC subfamily",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Mitogen-activated protein kinases (MAP kinases)","SLC29 
family","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Vesicle-mediated transport","Neuronal System","Developmental Biology","Immune System",Disease,"Transport of small molecules","Signal Transduction","Gene expressi
on (Transcription)",Hemostasis,"Cellular responses to external stimuli","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Membrane Trafficking","Transmission across Chemical Synapses","
Nervous system development","Innate Immune System","Infectious disease","Metabolism of carbohydrates","Biological oxidations","SLC-mediated transmembrane transport","Potassium Channels","Signaling by 
GPCR","Abacavir transport and metabolism","RNA Polymerase II Transcription","Ion channel transport","Platelet activation","signaling and aggregation","Intracellular signaling by second messengers","Cy
tokine Signaling in Immune system","Cellular responses to stress","Cell Cycle Checkpoints","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and 
G1/S transition","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Rec
eptor Cascades","Leishmania infection","M Phase","Glucose metabolism","Phase I - Functionalization of compounds","Transport of vitamins",nucleosides,"and related molecules","Voltage gated Potassium ch
annels","GPCR ligand binding","Metabolism of steroids","Abacavir transmembrane transport","Generic Transcription Pathway","Axon guidance","Stimuli-sensing channels","Response to elevated platelet cyto
solic Ca2+","DAG and IP3 signaling","Signaling by Interleukins","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","HDR through Homologous Recombinati
on (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like 
Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase",Gluconeogenesis,"Cytochrome P450 - arranged by substrate type","Transport of nucleosides and free 
purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Transcriptional Regulation by TP53","NCAM signaling for neurite out
-growth","TRP channels","Platelet degranulation","CaM pathway","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damag
e checkpoint","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex","Post NMDA receptor activation events","MyD88 cascade initiated on pla
sma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase",Xenobiotics,"Fatty acids","Nucleotide-like (purinergic) receptors","Synthesis of bile acids and bi
le salts","Regulation of TP53 Activity","NCAM1 interactions","Calmodulin induced events","Amine ligand-binding receptors","Interleukin-1 signaling","p53-Dependent G1 DNA Damage Response","Homologous D
NA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear
 Envelope (NE) Reassembly","CYP2E1 reactions","Adenosine P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by
 CYP1A2","Regulation of TP53 Expression and Degradation","Cam-PDE 1 activation",Adrenoceptors,"Muscarinic acetylcholine receptors","CREB1 phosphorylation through NMDA receptor-mediated activation of R
AS signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization of p53","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinase
s","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAP
K targets","ERKs are inactivated"}

> <broad_targets>
{ADORA3}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"NICARDIPINE HYDROCHLORIDE",54527-84-3,54527843,"Nicardipine HCl",Perdipine,Loxen,Nicodel,YC-93,YC93,"Nicardipine (Hydrochloride)","YC-93 hydrochloride","YC93 hydrochloride",RS-69216,RS69216,RS-69216
-XX-07-0,RS69216XX070,MLS000069782,Lincil,Dagan,"Cardene SR",MFCD00057327,Angioglebil,Bionicard,Nic,SAM002564254,CPD001456372}

> <pdid>
PD009884

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{41114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  1  0            999 V2000
    8.1484   -1.8639    0.0000 Cl  0  5
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    5.6484   -1.8639    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  3  1  0
 14  8  1  0
M  CHG  2   1  -1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16633

> <plate>
PLATE 001

> <well>
E17

> <supplier_cmpd_name>
Lorcaserin HCl

> <ctcr_id>
7276

> <supplier_cmpd_id>
T6572

> <smiles>
[Cl-].C[C@H]1CNCCc2ccc(Cl)cc12.[H+]

> <pd_targets>
{HTR2C,HTR2B,HTR2A,SLC6A4}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Monoamine receptor"
,"SLC06 neurotransmitter transporter family","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter clearance","Class A/1 (Rhodopsin-like receptors)","Serotoni
n clearance from the synaptic cleft","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PD35,AKOS015899958,AKOS015900847,SCHEMBL16672993,SW219573-1,SW2195731,D06613,"Lorcaserin hydrochloride","Lorcaserin HCl",846589-98-8,846589988,Belviq,"Lorcaserin (Hydrochloride)",APD-356,APD356,UNII-
0QJF08GDPE,UNII0QJF08GDPE,(R)-8-chloro-1-methyl-2,(R)8chloro1methyl2,3,4,"5-tetrahydro-1H-benzo(d)azepine h","5tetrahydro1Hbenzo(d)azepine h",S4109}

> <pdid>
PD009356

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53302095,118040193,11673085}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  1  0            999 V2000
   10.9509   -1.0370    0.0000 Cl  0  5
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    8.4509   -1.0370    0.0000 H   0  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  5 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
M  CHG  2   1  -1  17   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16634

> <plate>
PLATE 001

> <well>
E18

> <supplier_cmpd_name>
(+)-Pilocarpine hydrochloride

> <ctcr_id>
1532

> <supplier_cmpd_id>
T0804

> <smiles>
[Cl-].CC[C@H]1[C@H](COC1=O)Cc2cncn2C.[H+]

> <pd_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CYP3A4,LMNA,PMP22,MAPT,KDM4E,BLM,MACHR-A,CYP2A13,CYP2A6,CYP2C9}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor",Enzyme,"Other nuclear protein","Unclassified protein"
,"Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Eraser,"Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3A","Jumonji domain-contai
ning","Cytochrome P450 family 2A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)",Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","1.14.11.- Histone demethylases","CYP2 family: dru
g metabolising subset"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors",Metabolism,"Cell Cycle","D
evelopmental Biology","Neuronal System","DNA Repair","Metabolism of lipids",Mitotic,"Nervous system development","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biological ox
idations","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter receptors and postsynaptic signal tra
nsmission","Homology Directed Repair","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic even
ts","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor activ
ation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA 
Pairing and Strand Exchange","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{ST023894,"Pilocarpine monohydrochloride",MCULE-3540263793,MCULE3540263793,"MCULE 3540263793","Pilocarpine hydrochloride",54-71-7,54717,"54 71 7","(+)-Pilocarpine hydrochloride","(+)Pilocarpine hydroc
hloride","(+) Pilocarpine hydrochloride","Pilocarpine HCl",Almocarpine,Pilocarpal,Pilocar,Salagen,"Pilocar SMP",Pilomiotin,Pil,T0804,SAM001246962,CPD000059053}

> <pdid>
PD007685

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24207492,657364,44656245,5909}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
   11.5943   -0.3804    0.0000 O   0  0
   11.5943   -1.8804    0.0000 C   0  0
   10.2943   -2.6304    0.0000 C   0  0
   10.2943   -4.1304    0.0000 O   0  0
    8.9943   -1.8804    0.0000 C   0  0
    8.9943   -0.3804    0.0000 O   0  0
    7.6950   -2.6300    0.0000 O   0  0
   12.8943   -2.6304    0.0000 C   0  0
   12.8943   -4.1304    0.0000 O   0  0
   14.1936   -1.8809    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16635

> <plate>
PLATE 001

> <well>
E19

> <supplier_cmpd_name>
Rivastigmine tartrate

> <ctcr_id>
3819

> <supplier_cmpd_id>
T1628

> <smiles>
CCN(C)C(=O)Oc1cccc(c1)C(C)N(C)C.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{129101-54-8,129101548,"Rivastigmine Hydrogen Tartrate","129101-54-8 (tartrate); 123441-03-2 (free).","129101548 (tartrate); 123441032 (free).",194930-00-2,194930002,"Rivastigmine D6 Tartrate",RIVASTI
GMINETARTRATESALT,HMS3655N17,ANW-43646,ANW43646,AKOS032947234,AK-51757,AK51757,AS-35093,AS35093,FT-0656529,FT0656529,S2087,"Rivastigmine Tartrate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{14254240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.5023   -4.1328    0.0000 H   0  3
    9.0023   -4.1328    0.0000 Cl  0  5
    6.4851   -9.7648    0.0000 C   0  0
    6.4868   -8.2648    0.0000 C   0  0
    5.1884   -7.5121    0.0000 N   0  0
    3.8860   -8.2579    0.0000 C   0  0
    2.5891   -7.5042    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16636

> <plate>
PLATE 001

> <well>
E20

> <supplier_cmpd_name>
Drofenine hydrochloride

> <ctcr_id>
1535

> <supplier_cmpd_id>
T0713

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2

> <pd_targets>
{CYP3A4,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 
group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate, chloride","2(diethylamino)ethyl 2cyclohexyl2phenylacetate, chloride",SBB057421,AKOS025116946,MCULE-1354012037,MCULE1354012037,AKOS026749932,"Drofe
nine hydrochloride",548-66-3,548663,Cyclovegantine,"Drofenine (hydrochloride)",Trasentine-A,TrasentineA,"Trasentin H",Hexah,T0713,1500999,Prestw-789,"DROFENINE HYDROCHLORIDE"}

> <pdid>
PD013257

> <targets>
{AChE}

> <classes>
{antispasmodic,Neuronal Signaling}

> <pubchem_cids>
{43833357,57515986,92806}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7880   -1.5202    0.0000 C   0  0
   -7.7803   -3.0210    0.0000 C   0  0
   -6.4790   -3.7671    0.0000 C   0  0
   -6.4744   -5.2671    0.0000 C   0  0
   -7.7711   -6.0211    0.0000 C   0  0
   -9.0724   -5.2751    0.0000 C   0  0
   -9.0771   -3.7751    0.0000 C   0  0
   -9.0912   -0.7757    0.0000 C   0  0
   -9.1010    0.7243    0.0000 C   0  0
  -10.4049    1.4658    0.0000 C   0  0
  -11.6991    0.7074    0.0000 C   0  0
  -11.6893   -0.7926    0.0000 C   0  0
  -10.3854   -1.5341    0.0000 C   0  0
  -13.0030    1.4489    0.0000 Cl  0  0
    8.8990   -2.2605    0.0000 Cl  0  0
    6.3990   -2.2605    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16637

> <plate>
PLATE 001

> <well>
E21

> <supplier_cmpd_name>
Buclizine HCl

> <ctcr_id>
12006

> <supplier_cmpd_id>
T6426

> <smiles>
CC(C)(C)c1ccc(cc1)CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)Cl.Cl.Cl

> <pd_targets>
{HRH1,CHRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{129-74-8,129748,"Buclizine dihydrochloride","Buclizine hydrochloride","Buclizine HCl",Longifene,Bucladin-S,BucladinS,Buclina,Softran,"BUCLIZINE, DIHYDROCHLORIDE","Aphilan R","buclizine 2HCl","Vibazin
e hydrochloride","Buclizine hydrochloride (USAN)",Histab,T6426}

> <pdid>
PD010084

> <targets>
{HT,Cholinergic}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{65463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    8.6780    3.7387    0.0000 C   0  0
    9.7770    2.8230    0.0000 C   0  0
    9.6693    1.5189    0.0000 N   0  0
    8.4270    0.4366    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0  1  0  0  0
    8.5619    2.2713    0.0000 C   0  0
   10.2629    1.6031    0.0000 C   0  0
   11.0534    0.7359    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   13.5534    0.3690    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  5  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16638

> <plate>
PLATE 001

> <well>
E22

> <supplier_cmpd_name>
EVP-6124 hydrochloride

> <ctcr_id>
12007

> <supplier_cmpd_id>
T2285

> <smiles>
C1CN2C[C@@H](C1CC2)NC(=O)c1sc2c(c1)cccc2Cl.Cl

> <pd_targets>
{CHRNA7,HTR3A}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","5HT3 receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"VP6124 HYDROCHLORID","Encenicline hydrochloride","EVP-6124 hydrochloride","EVP6124 hydrochloride","Encenicline HCl salt",550999-74-1,550999741,UNII-VYV1YE9W06,UNIIVYV1YE9W06,VYV1YE9W06,"Encenicline 
hydrochloride (USAN)","550999-74-1 (HCl)","550999741 (HCl)","EVP-6124 (hydrochloride)","EVP6124 (hydrochloride)",SCHEMBL744202,CHEMBL3137323,DTXSI,T2285}

> <pdid>
PD047620

> <targets>
{¦Á7 nAChR,nAChR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46208542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  2  1  0
  7  8  1  6
  4  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16639

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Doxifluridine

> <ctcr_id>
7822

> <supplier_cmpd_id>
T1600

> <smiles>
C[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{PMP22,LMNA,MAPT,HBB}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein","Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Immune System","Nervous system development",Mitotic,"Transmission across Chemical Synapses","Innate Immune System","EGR2 and SOX10-mediated ini
tiation of Schwann cell myelination","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Neutrophil degranulation","Mitotic Metaphase and Anaphase","Activation of NMDA recepto
rs and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{SCHEMBL4932137,CHEMBL3250640,ZINC3830727,SW220237-1,SW2202371,S2045,Doxifluridine}

> <pdid>
PD001461

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7048664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1944   -3.0088    0.0000 C   0  0
    6.4947   -2.2611    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    6.4900   -5.2665    0.0000 C   0  0
    7.7869   -6.0202    0.0000 F   0  0
    6.4947   -3.7665    0.0000 F   0  0
    7.7913   -4.5204    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16640

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
SL-327

> <ctcr_id>
7690

> <supplier_cmpd_id>
T2708

> <smiles>
N\C(Sc1ccc(N)cc1)=C(C#N)/c2ccccc2C(F)(F)F

> <pd_targets>
{MAP2K2,RORC,HSD17B10,JUN,MAPK1,CYP3A4,MAPT,ALOX15,FTL,ALDH1A1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Epigenetic regulator",Kinase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Protein Kinase","Nuclear hormo
ne receptor subfamily 1","Cytochrome P450 family 3",Bromodomain,"STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","STE p
rotein kinase STE7 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F. Retinoic acid-re
lated orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","Neuronal System","Vesicle-mediated transport","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcrip
tion","Metabolism of amino acids and derivatives","Innate Immune System","Metabolism of lipids","Transmission across Chemical Synapses","Membrane Trafficking","Biological oxidations","Signaling by NTR
Ks","Generic Transcription Pathway","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and pos
tsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Toll Like Receptor 5 
(TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","
Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of
 DPAn-3 SPMs","Prolonged ERK activation events","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and res
olvins","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SL327,305350-87-2,305350872,"305350 87 2",SL-327,"SL 327","MEK1/2 Inhibitor",C16H12F3N3S,MFCD06411432,K00090,SCHEMBL570317,SCHEMBL570318,GTPL6008,CHEBI:92211,AOB5954,DTXSID90429549,HMS3229K18,HMS3414
M21,HMS3678M21,HMS3884G03,BCP05310,EX-A1069,EXA1069,EXA106,"EMD 444939",1969,444939}

> <pdid>
PD011155

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{9549284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16641

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Zebularine

> <ctcr_id>
8354

> <supplier_cmpd_id>
T2169

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=NC2=O

> <pd_targets>
{CDA,ADA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Nucleotide salvage","Adenosine turnover","Pyrimidine salvage"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleotide salvage","Pyrimidine salvage","Purine salvage"}

> <broad_targets>
{CDA,DNMT1}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{3690-10-6,3690106,4-Deoxyuridine,4Deoxyuridine,"Pyrimidin-2-one ribonucleoside","Pyrimidin2one ribonucleoside","Pyrimidin-2-one beta-ribofuranoside","Pyrimidin2one betaribofuranoside","Pyrimidin-2-on
e beta-D-ribofuranoside","Pyrimidin2one betaDribofuranoside","NSC 309132",CHEBI:46938,1-beta-D-ribofuranosyl-2(1H)-pyrimidinone,1betaDribofuranosyl2(1H)pyrimidinone,1-beta-D-ribofuranosylpyrimidin-2(1
H)-o,1betaDribofuranosylpyrimidin2(1H)o,2293,Zebularine}

> <pdid>
PD003711

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{100016}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4969   -0.7591    0.0000 C   0  0
   -7.7948   -1.5109    0.0000 C   0  0
   -9.0949   -0.7628    0.0000 C   0  0
   -9.0971    0.7372    0.0000 C   0  0
   -7.7991    1.4891    0.0000 C   0  0
  -10.3964    1.4885    0.0000 C   0  0
  -11.6956    0.7389    0.0000 O   0  0
  -10.3964    2.9893    0.0000 N   0  0
  -11.6956    3.7405    0.0000 C   0  0
  -11.6978    5.2405    0.0000 C   0  0
  -12.9979    5.9887    0.0000 C   0  0
  -14.2959    5.2369    0.0000 C   0  0
  -14.2938    3.7369    0.0000 C   0  0
  -12.9937    2.9887    0.0000 C   0  0
  -15.5960    5.9851    0.0000 Br  0  0
   -5.1968   -1.5072    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 13 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16642

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
RS-1

> <ctcr_id>
11643

> <supplier_cmpd_id>
T6972

> <smiles>
c1ccc(cc1)CNS(=O)(=O)c1c(ccc(c1)C(=O)Nc1ccc(cc1)Br)Br

> <pd_targets>
{MAPT,TP53}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Activa
tion of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of AMPK downstream 
of NMDARs","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S,RS-1,RS1,312756-74-4,312756744,3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide,3(benzylsulfamoyl)4bromoN(4bromophenyl)benzamide,4-Bromo-N-(4-bromophenyl)-3-(((phenylmethyl)amino)sulfonyl)ben
zamide,4BromoN(4bromophenyl)3(((phenylmethyl)amino)sulfonyl)benzamide,3-(N-Benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide,3(NBenzylsulfamoyl)4bromoN(4bromophenyl)benzamide,3-((benzylamino)sulfony
l)-4-bromo-N-(4-bromophen,3((benzylamino)sulfonyl)4bromoN(4bromophen,T6972}

> <pdid>
PD039776

> <targets>
{RAD51}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1039737}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.4025   -4.6673    0.0000 C   0  0
    3.1255   -2.0835    0.0000 N   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 N   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16643

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Dacarbazine

> <ctcr_id>
770

> <supplier_cmpd_id>
T1120

> <smiles>
CN(C)N=Nc1[nH]cnc1C(N)=O

> <pd_targets>
{TSHR,ALDH1A1,LMNA,KDM4E,MMP9,POLA2,PGD,AMPC,PAX8,TK1,G6PD,TMK,ADORA1,ADORA2A,TK}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Epigenetic regulator","Unclassified protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,Hydrolase,Transferase,"Peptide re
ceptor (family A GPCR)","Lysine demethylase","Metallo protease","Small molecule receptor (family A GPCR)","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAM clan","Nucleotide-li
ke receptor (family A GPCR)","Metallo protease M10A subfamily","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidase
s","Adenosine receptors","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Signal Transduction","Infectious disease","Biological oxidations",Mitotic,"Nervous system development","Meta
bolism of carbohydrates","RNA Polymerase II Transcription","Signaling by GPCR","Leishmania infection","Phase I - Functionalization of compounds","M Phase","Axon guidance","Mitotic G1 phase and G1/S tr
ansition","Pentose phosphate pathway","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Ethanol oxidation","Mitotic Metaphase and Anaphase","EPH-Ephrin s
ignaling","G1/S Transition","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","EPH-eph
rin mediated repulsion of cells","E2F mediated regulation of DNA replication","G1/S-Specific Transcription","TP53 Regulates Metabolic Genes","Nucleotide-like (purinergic) receptors","ADORA2B mediated 
anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged DNA by RB1/E2F1","Adenosine P1 receptors","Initiation of Nuclear Envelope (N
E) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dacarbazina,NCGC00091861-01,NCGC0009186101,dacarbazine,4342-03-4,4342034,CHEBI:4305,"1H-imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazenyl)-","1Himidazole4carboxamide, 5(3,3dimethyl1triazenyl)","da
carbazine (unspecified geometry)",4-(Dimethyltriazeno)imidazole-5-carboxamide,4(Dimethyltriazeno)imidazole5carboxamide,DSSTox_CID_369,DSSToxCID369,DSSTox-CID-369,"DSSTox CID 369",DSSTox_RID_75545,DSST
oxRID75545,DSSTox-RID-75545,"DSSTox RID 75545",Dacarbazi,45388,Dacarbazine,Prestw-574,"NSC 45388
NSC 45388"}

> <pdid>
PD002396

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{2942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    3.9010   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16644

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Palifosfamide

> <ctcr_id>
11667

> <supplier_cmpd_id>
T4350

> <smiles>
C(CCl)NP(=O)(NCCCl)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{Palifosfamide,31645-39-3,31645393,"Isophosphamide mustard","Ifosfamide mustard","Isophosphoramide mustard","Ifosforamide mustard",ZIO-201,ZIO201,"bis(2-chloroethylamino)phosphinic acid","bis(2chloroe
thylamino)phosphinic acid",UNII-6A4U6NN813,UNII6A4U6NN813,"Phosphorodiamidic acid, N,N'-bis(2-chloroethyl)-","Phosphorodiamidic acid, N,N'bis(2chloroethyl)",NSC,T4350}

> <pdid>
PD012728

> <targets>
{DNA alkylator,DNA Alkylator/Crosslinker,Drug Metabolite}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{100427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -6.4924   -3.7525    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 O   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -6.4996    0.7475    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 O   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
    0.0000    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16645

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
AZD8055

> <ctcr_id>
4959

> <supplier_cmpd_id>
T1859

> <smiles>
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4CCOCC4C)N5CCOCC5C

> <pd_targets>
{PIK3CA,MTOR,PIK3R1,MAPKAP1,MLST8,RICTOR,RPTOR,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardiac conduction
","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{SCHEMBL1219191,CHEMBL2140640,HMS3265A15,HMS3265A16,HMS3265B15,HMS3265B16,HMS3655K03,HMS3744M21,AKOS026750238,NCGC00389372-02,NCGC0038937202,AK109550,LS-15122,LS15122,FT-0660381,FT0660381,S1555,AZD805
5}

> <pdid>
PD003359

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{44200436}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16646

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
5-Fluorouridine

> <ctcr_id>
3068

> <supplier_cmpd_id>
T1349

> <smiles>
OCC1OC(C(O)C1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{TP53,HBB,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Immune System","Cell Cycle Checkpoints","Innate Immune System","G1/S DNA Damage Checkpoints","Neutrophil degranulation","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA 
Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS002702026,18814-21-6,18814216,"5-Fluorouracil arabinoside","5Fluorouracil arabinoside",NSC146604,fluorouridine,FUrd,"WLN: T6NVMVJ EF A-ET5OTJ B1Q CQ DQ","WLN: T6NVMVJ EF AET5OTJ B1Q CQ DQ",5-Fluor
o-1-(b-L-ribofuranosyl)-uracil,5Fluoro1(bLribofuranosyl)uracil,77180-80-4,77180804,AFU,5-Fluoroarabinouridine,5Fluoroarabinouridine,ACMC-209ho7,ACMC209ho7,Neuro_000082,Neuro000082,Neuro-000082,"Neuro 
000082",SCHEMBL19901621,SCHEMB,T1349,"NSC 146604",5-Fluorouridine,FUR}

> <pdid>
PD008907

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1821}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   18.1659    6.0432    0.0000 C   0  0
   16.8669    5.2931    0.0000 C   0  0
   15.5678    6.0431    0.0000 C   0  0
   14.2687    5.2931    0.0000 C   0  0
   12.9674    6.0409    0.0000 N   0  0
   11.6688    5.2886    0.0000 C   0  0
   10.3671    6.0341    0.0000 C   0  0
    9.0707    5.2795    0.0000 C   0  0
    9.0758    3.7795    0.0000 C   0  0
    7.7802    3.0220    0.0000 N   0  0
    7.7876    1.5211    0.0000 C   0  0
    9.0905    0.7779    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
   10.3776    3.0341    0.0000 C   0  0
   11.6740    3.7886    0.0000 C   0  0
   14.2688    3.7931    0.0000 N   0  0
   15.5679    3.0431    0.0000 C   0  0
   15.5679    1.5431    0.0000 N   0  0
   16.8669    3.7931    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
 16 28  1  0
 28 29  2  0
 29 13  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
  4 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16647

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
SGI-1027

> <ctcr_id>
1897

> <supplier_cmpd_id>
T1904

> <smiles>
Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1

> <pd_targets>
{DNMT1,DNMT3A,DNMT3L,EHMT1,EHMT2,DNMT3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,Reader,"DNA methyltransferase","Methyl-lysine/arginine binding protein","Protein methyltransferase","PWWP domain"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases","Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","Epigenetic regulation of gene expression","RNA Polymerase II Transcription",SUMOylation,"DNA meth
ylation","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP53","SUMOylation of DNA methylation proteins","Regulation of TP53 Activity","Regul
ation of TP53 Activity through Methylation"}

> <broad_targets>
{DNMT1,DNMT3A,DNMT3B}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{SGI-1027,SGI1027,1020149-73-8,1020149738,"DNA Methyltransferase Inhibitor II","SGI 1027",CHEMBL2336409,GTPL8891,SCHEMBL3655385,C27H23N7O,AOB6458,HMS3653O06,HMS3748A21,BCP09928,EX-A2160,EXA2160,BDBM50
430056,FD5030,MFCD27937047,NSC783333,s7276,ZINC95591603,AKOS024458519,T1904,S7276}

> <pdid>
PD010369

> <targets>
{"DNA Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{24858111}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0  1  0  0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16648

> <plate>
PLATE 001

> <well>
F12

> <supplier_cmpd_name>
Mylosar

> <ctcr_id>
2127

> <supplier_cmpd_id>
T1339

> <smiles>
NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,THPO,PMP22,BLM,ALDH1A1,NFKB1,AMPC,DNMT1,HBB,GMNN,CHRM1,TP53,HTT,MTOR,DNMT3A}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Membrane receptor","Transcription factor",Oxidoreductase,Hydrolase,Writer,"F
amily A G protein-coupled receptor",Kinase,Reader,"DNA methyltransferase","Small molecule receptor (family A GPCR)","Protein Kinase","Methyl-lysine/arginine binding protein","Monoamine receptor","Atyp
ical protein kinase group","PWWP domain","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"2.1.1.- Methyltransferases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (P
IKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,"Developmental Biology","DNA Repair",Metabolism,"Immune System","Metabolism of proteins","Signal Transduction","Gene expression (Transcription)",Mitotic,"Platelet activation",
"signaling and aggregation","Nervous system development","DNA Double-Strand Break Repair","Biological oxidations","Cytokine Signaling in Immune system","Post-translational protein modification","Innat
e Immune System","Signaling by GPCR","Cell Cycle Checkpoints","RNA Polymerase II Transcription","M Phase","Platelet Aggregation (Plug Formation)","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","Homology Directed Repair","Phase I - Functionalization of compounds","Signaling by Interleukins",SUMOylation,"Neutrophil degranulation","Mitotic G1 phase and G1/S transition","GPCR ligand 
binding","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation
","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target proteins","G1/S Transition","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regu
lation by MECP2","Transcriptional Regulation by TP53","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","SUMOylation of DNA methylation proteins","Activation of
 the pre-replicative complex","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Nuclear Envelope (NE)
 Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Stabilization of p53","Regulation of TP53 Expression and De
gradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Deg
radation"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{5-azacytidine,5azacytidine,Azacitidine,320-67-2,320672,Ladakamycin,Azacytidine,Vidaza,Mylosar,5-azacitidine,5azacitidine,Azacitidinum,Azacitidina,"Azacitidinum (INN-Latin)","Azacitidinum (INNLatin)",
5-AZAC,5AZAC,"Azacitidina (INN-Spanish)","Azacitidina (INNSpanish)",NSC-102816,NSC102816,C8H12N4O5,U-18496,U18496,4-Amino-1-beta-D-ribofuranosyl-s-triaz,4Amino1betaDribofuranosylstriaz,T1339,S1782,SAM
002264595,1502111,azacitidine,CPD000857239,AZACITIDINE,"5-Aza-2-deoxycytidine (Decitabine)","5-Azacytidine (Vidaza)"}

> <pdid>
PD001379

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic}

> <pubchem_cids>
{9444}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    8.4865   -2.2179    0.0000 Cl  0  5
   -0.7146   -7.4363    0.0000 O   0  0
    0.6566   -6.8281    0.0000 C   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0  2  0  0  0
    3.4858   -5.1982    0.0000 O   0  0
    5.9865   -2.2179    0.0000 H   0  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 15  9  1  0
  7 16  1  0
 16  4  1  0
 16 17  1  6
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16649

> <plate>
PLATE 001

> <well>
F13

> <supplier_cmpd_name>
Cyclocytidine hydrochloride

> <ctcr_id>
7156

> <supplier_cmpd_id>
T1591

> <smiles>
[Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O.[H+]

> <pd_targets>
{LMNA,KMT2A,SKA,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP su
bfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","Transcriptional Regulation by TP53","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of TP53 Activity","Nuclear Envelope (NE) 
Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor","RNA synthesis inhibitor"}

> <synonyms>
{"Cyclocytidine hydrochloride",Cyclocytidine,10212-25-6,10212256,"ANCITABINE HYDROCHLORIDE","ancitabine HCl","2,2'-O-Cyclocytidine hydrochloride","2,2'OCyclocytidine hydrochloride","OCTD hydrochloride
","Ancitabin hydrochlorid","Cyclo-cmp hydrochloride","Cyclocmp hydrochloride","Ancitabine (hydrochloride)",S1973,"Cyclocytidine HCl"}

> <pdid>
PD010430

> <targets>
{Others,Autophagy,CMV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{25050,24820136,74764394}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
  -11.6995    3.7341    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -11.6994   -0.7659    0.0000 O   0  0
  -11.7026    5.2350    0.0000 N   0  3
  -10.4049    5.9873    0.0000 O   0  5
  -13.0027    5.9831    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16650

> <plate>
PLATE 001

> <well>
F14

> <supplier_cmpd_name>
L67

> <ctcr_id>
11570

> <supplier_cmpd_id>
T3103

> <smiles>
Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br

> <pd_targets>
{LIG1,LIG3}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Chromosome Maintenance","Base Excision Repair","Telomere Maintenance","Resolution of Abasic Sites (AP sites)","Extension of Telomeres","APEX1-Independent Resolution of AP S
ites via the Single Nucleotide Replacement Pathway","Telomere C-strand (Lagging Strand) Synthesis","Processive synthesis on the C-strand of the telomere"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL467192,325970-71-6,325970716,L67,"DNA Ligase Inhibitor",SCHEMBL13401789,SCHEMBL19334306,BCP18284,BDBM50261995,ZINC12372378,T3103}

> <pdid>
PD071470

> <targets>
{"DNA ligases"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135932939}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

115118  0  0  1  0            999 V2000
  -22.5125    1.8822    0.0000 C   0  0
  -21.7630    0.5829    0.0000 C   0  0
  -20.2622    0.5814    0.0000 C   0  0
  -19.5123   -0.7187    0.0000 C   0  0
  -18.0114   -0.7202    0.0000 C   0  0
  -17.2615   -2.0202    0.0000 C   0  0
  -15.7607   -2.0217    0.0000 C   0  0
  -15.0108   -3.3218    0.0000 C   0  0
  -13.5099   -3.3233    0.0000 C   0  0
  -12.7600   -4.6233    0.0000 C   0  0
  -13.2606   -5.4890    0.0000 O   0  0
  -11.2592   -4.6248    0.0000 N   0  0
  -10.5093   -5.9249    0.0000 C   0  0  1  0  0  0
  -11.2633   -7.2226    0.0000 C   0  0
  -12.7641   -7.2194    0.0000 C   0  0
  -13.6191   -6.0024    0.0000 C   0  0
  -15.0475   -6.4602    0.0000 N   0  0
  -15.0532   -7.9594    0.0000 C   0  0
  -16.1720   -8.9586    0.0000 C   0  0
  -15.8660  -10.4271    0.0000 C   0  0
  -14.4413  -10.8964    0.0000 C   0  0
  -13.3225   -9.8971    0.0000 C   0  0
  -13.6285   -8.4287    0.0000 C   0  0
   -9.0085   -5.9281    0.0000 C   0  0
   -8.5106   -6.7953    0.0000 O   0  0
   -8.2545   -4.6304    0.0000 N   0  0
   -6.7536   -4.6336    0.0000 C   0  0  2  0  0  0
   -6.0091   -5.9367    0.0000 C   0  0
   -6.7645   -7.2335    0.0000 C   0  0
   -6.0203   -8.5359    0.0000 O   0  0
   -7.7645   -7.2293    0.0000 N   0  0
   -5.9997   -3.3359    0.0000 C   0  0
   -6.4976   -2.4686    0.0000 O   0  0
   -4.4988   -3.3391    0.0000 N   0  0
   -3.7449   -2.0414    0.0000 C   0  0  1  0  0  0
   -4.4948   -0.7413    0.0000 C   0  0
   -5.9956   -0.7398    0.0000 C   0  0
   -6.7451    0.5595    0.0000 O   0  0
   -6.4962   -1.6055    0.0000 O   0  0
   -2.2440   -2.0445    0.0000 C   0  0
   -1.4972   -3.3454    0.0000 O   0  0
   -1.4900   -0.7469    0.0000 N   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0  1  0  0  0
    2.7054   -1.7257    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.8989   -3.7498    0.0000 O   0  0
    2.6000   -6.0000    0.0000 C   0  0  2  0  0  0
    1.2987   -6.7478    0.0000 C   0  0
    0.0000   -5.9955    0.0000 C   0  0
    0.0026   -4.4955    0.0000 O   0  0
   -1.3013   -6.7432    0.0000 C   0  0
   -1.3014   -8.2433    0.0000 C   0  0
   -2.6004   -8.9933    0.0000 C   0  0
   -3.8994   -8.2433    0.0000 C   0  0
   -3.8994   -6.7433    0.0000 C   0  0
   -2.6004   -5.9933    0.0000 C   0  0
   -2.6004   -4.4933    0.0000 N   0  0
    3.9000   -6.7500    0.0000 N   0  0
    5.2000   -6.0000    0.0000 C   0  0
    5.2000   -4.5000    0.0000 O   0  0
    6.5000   -6.7500    0.0000 C   0  0  1  0  0  0
    7.8000   -6.0000    0.0000 N   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1000   -8.2500    0.0000 O   0  0
   10.4000   -6.0000    0.0000 C   0  0  1  0  0  0
   11.6982   -6.7531    0.0000 C   0  0
   11.6961   -8.2531    0.0000 O   0  0
   10.4000   -4.5000    0.0000 N   0  0
   11.7000   -3.7500    0.0000 C   0  0
   12.9989   -4.5002    0.0000 O   0  0
   11.7000   -2.2500    0.0000 C   0  0
   13.0000   -1.5000    0.0000 N   0  0
   13.0000    0.0000    0.0000 C   0  0
   14.2989    0.7502    0.0000 O   0  0
   11.7000    0.7500    0.0000 C   0  0  2  0  0  0
   10.4018   -0.0031    0.0000 C   0  0
    9.1000    0.7438    0.0000 C   0  0
    7.8025   -0.0089    0.0000 O   0  0
    9.0976    1.7438    0.0000 O   0  0
   11.7000    2.2500    0.0000 N   0  0
   10.4000    3.0000    0.0000 C   0  0
    9.1011    2.2498    0.0000 O   0  0
   10.4000    4.5000    0.0000 C   0  0  1  0  0  0
   11.6989    5.2502    0.0000 C   0  0
    9.1000    5.2500    0.0000 N   0  0
    9.1000    6.7500    0.0000 C   0  0
   10.3989    7.5002    0.0000 O   0  0
    7.8000    7.5000    0.0000 C   0  0  2  0  0  0
    7.8031    9.0008    0.0000 C   0  0
    9.1039    9.7494    0.0000 C   0  0
    9.1070   11.2494    0.0000 O   0  0
   10.4016    8.9971    0.0000 O   0  0
    6.5000    6.7500    0.0000 N   0  0
    5.2000    7.5000    0.0000 C   0  0
    5.2000    9.0000    0.0000 O   0  0
    3.9000    6.7500    0.0000 C   0  0  2  0  0  0
    2.6018    7.5031    0.0000 C   0  0
    2.6039    9.0039    0.0000 C   0  0
    1.3057    9.7570    0.0000 C   0  0
    1.3079   11.2570    0.0000 N   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    6.4980   -8.2508    0.0000 C   0  0  1  0  0  0
    5.1977   -8.9987    0.0000 C   0  0
    7.7962   -9.0038    0.0000 C   0  0
    7.7942  -10.5046    0.0000 C   0  0
    9.0918  -11.2572    0.0000 O   0  0
    6.4939  -11.2525    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  1
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 53  1  0
 58 59  1  0
 49 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  1
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  6
 68 69  1  0
 67 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  6
 78 79  1  0
 79 80  2  0
 79 81  1  0
 77 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  6
 85 87  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  1
 91 92  1  0
 92 93  2  0
 92 94  1  0
 90 95  1  0
 95 96  1  0
 96 97  2  0
 96 98  1  0
 98 99  1  1
 99100  1  0
100101  1  0
101102  1  0
 98103  1  0
103104  1  0
104105  2  0
104106  1  0
106107  1  0
107108  1  0
108 43  1  0
108109  2  0
 63110  1  0
110111  1  6
110112  1  0
112113  1  0
113114  2  0
113115  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16651

> <plate>
PLATE 001

> <well>
F15

> <supplier_cmpd_name>
Daptomycin

> <ctcr_id>
7126

> <supplier_cmpd_id>
T1665

> <smiles>
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C
)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@@H](C)CC(=O)O

> <pd_targets>
{ABCC2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","ABC transporter disorders","Defective ABCC2 causes DJS"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{DAPTOMYCIN,103060-53-3,103060533,LY146032,"LY 146032",s1373,AKOS024457871,CCG-270691,CCG270691,NCGC00346517-01,NCGC0034651701,NCGC00346517-04,NCGC0034651704,NCGC00346517-07,NCGC0034651707,AB01274779-
01,AB0127477901,AB01274779_02,AB0127477902,AB01274779-02,"AB01274779 02",S1373,Daptomycin}

> <pdid>
PD012318

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46930993}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.8414   -5.7970    0.0000 C   0  0
    4.5642   -5.0103    0.0000 C   0  0
    3.2628   -5.7561    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.5995    7.5021    0.0000 N   0  0
   -1.2992    8.2514    0.0000 C   0  0
   -0.0010    7.5000    0.0000 O   0  0
   -1.2971    9.7523    0.0000 C   0  0
   -0.5479   10.9604    0.0000 C   0  0
   -0.5061   12.4598    0.0000 C   0  0
    0.7492   10.2070    0.0000 C   0  0
   -2.0479   10.9594    0.0000 C   0  0
   -2.0918   12.4587    0.0000 C   0  0
   -3.3439   10.2042    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
    5.3142   -3.7112    0.0000 C   0  0
    6.6342   -4.4237    0.0000 C   0  0
    5.3091   -2.2112    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 24  1  0
 28 29  1  0
 28 30  1  0
 20 31  1  0
 31 32  2  0
 32 17  1  0
  4 33  1  0
 33  2  1  0
 33 34  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16652

> <plate>
PLATE 001

> <well>
F16

> <supplier_cmpd_name>
BRD7716

> <ctcr_id>
11585

> <supplier_cmpd_id>
T2353

> <smiles>
CC1(C)C(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccc(NC(=O)C3C(C)(C)C3(C)C)cc2)C1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRD7116,329059-55-4,329059554,"BRD 7116",BRD-7116,TimTec1_001296,TimTec1001296,TimTec1-001296,"TimTec1 001296",Oprea1_494012,Oprea1494012,Oprea1-494012,"Oprea1 494012",SCHEMBL12684777,AOB2324,CHEBI:1
25353,HMS1537K20,ZINC626297,BCP16037,AKOS025293494,"CID 981129",CS-5056,CS5056,NCGC00174581-01,NCGC0017458101,AK547746,HY-18714,HY18714,ST014621,"BRD7116, >=98 (HPLC)",A16093,BR,T2353,BRD7716}

> <pdid>
PD012416

> <targets>
{"DNA gyrase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{981129}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    0.9095  -12.3136    0.0000 C   0  0
    1.8720  -11.1631    0.0000 O   0  0
    1.3574   -9.7532    0.0000 C   0  0
   -0.1195   -9.4910    0.0000 C   0  0
   -0.6308   -8.0808    0.0000 C   0  0
    0.3347   -6.9328    0.0000 C   0  0
    1.8116   -7.1951    0.0000 C   0  0
    2.3230   -8.6053    0.0000 C   0  0
   -0.1741   -5.5209    0.0000 C   0  0
   -1.6506   -5.2561    0.0000 O   0  0
    0.7936   -4.3737    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -1.1506   -2.6313    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16653

> <plate>
PLATE 001

> <well>
F17

> <supplier_cmpd_name>
YK-4-279

> <ctcr_id>
8348

> <supplier_cmpd_id>
T2275

> <smiles>
COc1ccc(cc1)C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c23

> <pd_targets>
{EWS-FLI1,ERG,ETV1,EWSR1,FLI1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{EWSR1,FLI1}

> <broad_moa>
{"apoptosis inhibitor"}

> <synonyms>
{K427,YK-4-279,YK4279,1037184-44-3,1037184443,"YK 4-279","YK 4279","4,7-dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)-1H-indol-2-one","4,7dichloro3hydroxy3(2(4methoxyphenyl)2oxoethyl)1Hindol2o
ne","4,7-dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one","4,7dichloro3hydroxy3(2(4methoxyphenyl)2oxoethyl)indolin2one",CHEMBL2011500,C17H13Cl2NO4,MLS006010813,SCHEMBL3486735,CHEBI:
9430,T2275,4067}

> <pdid>
PD003602

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44632017}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.2473   -8.7521    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    5.5097   -8.7620    0.0000 S   0  0
    4.8957  -10.1305    0.0000 O   0  0
    7.0019   -8.6099    0.0000 O   0  0
    6.3877   -9.9781    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  3 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16654

> <plate>
PLATE 001

> <well>
F18

> <supplier_cmpd_name>
Pritelivir

> <ctcr_id>
11584

> <supplier_cmpd_id>
T2504

> <smiles>
Cc1c(sc(n1)N(C)C(=O)Cc1ccc(cc1)c1ccccn1)S(=O)(=O)N

> <pd_targets>
{CA5A,CA9,CA2,CA1,CA5B,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","O2/CO2 exchange in erythroc
ytes","Cytokine Signaling in Immune system","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Regulation of gene expression by Hypoxi
a-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{CCG-268675,CCG268675,Pritelivir,348086-71-5,348086715,"BAY 57-1293","BAY 571293",BAY-57-1293,BAY571293,AIC316,BAY57-1293,UNII-07HQ1TJ4JE,UNII07HQ1TJ4JE,"Pritelivir (BAY 57-1293)","Pritelivir (BAY 571
293)",AIC-316,07HQ1TJ4JE,"348086-71-5 (free base)","348086715 (free base)","BAY 57-1293;AIC316","BAY 571293;AIC316","Pritelivir (INN)",Pritelivir;AIC316,PritelivirBAY-57-129,PritelivirBAY57129,T2504}

> <pdid>
PD010279

> <targets>
{helicase primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{491941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    0.1711  -10.9062    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2982  -11.7132    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6935   -6.3130    0.0000 C   0  0
   -3.1574   -4.8857    0.0000 O   0  0
   -4.6253   -4.5730    0.0000 C   0  0
   -5.6292   -5.6875    0.0000 C   0  0
   -5.0890   -3.1464    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16655

> <plate>
PLATE 001

> <well>
F19

> <supplier_cmpd_name>
Famciclovir

> <ctcr_id>
4025

> <supplier_cmpd_id>
T1646

> <smiles>
CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O

> <pd_targets>
{ALDH1A1,RXFP1,HPGD,KDM4E,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Protease,Oxidoreductase,"Family A G protein-coupled receptor",Eraser,Transferase,"Cysteine protease","Peptide receptor (family A GPCR)","Lysine demet
hylase","Cysteine protease CA clan","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease C1A family","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Relaxin family peptide receptors","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Leishmania infection","B
iosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Anti-
inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{famciclovir,104227-87-4,104227874,Famvir,BRL-42810,BRL42810,Famciclovirum,"2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate","2(2(2Amino9Hpurin9yl)ethyl)propane1,3diyl diacetate","Famcicl
ovirum (INN-Latin)","Famciclovirum (INNLatin)","BRL 42810","Famciclovir (Famvir)","(2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl) acetate","(2(acetyloxymethyl)4(2aminopurin9yl)butyl) acetate",UNI,T1
646,SAM001246732,1505201,Prestw-1249,Famciclovir,CPD000466375,FAMCICLOVIR}

> <pdid>
PD000571

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{3324}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    9.5629   -0.4995    0.0000 Cl  0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0575   -4.4127    0.0000 O   0  0
    7.0625   -7.0106    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16656

> <plate>
PLATE 001

> <well>
F20

> <supplier_cmpd_name>
Bendamustine hydrochloride

> <ctcr_id>
4363

> <supplier_cmpd_id>
T0095

> <smiles>
Cl.Cn1c(CCCC(O)=O)nc2cc(ccc12)N(CCCl)CCCl

> <pd_targets>
{HDAC1,HDAC6,HDAC10,HDAC2,HDAC8,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second me
ssengers",Mitotic,"Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","M Phase","Pervasive developmental disorders","Transcriptional regulation by
 RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone 
development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Mitotic Anaphase","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{"Bendamustine hydrochloride",3543-75-7,3543757,"Bendamustine HCl",Treanda,Ribomustin,Cytostasan,"Bendamustin hydrochloride",SDX-105,SDX105,"IMET 3393",Treakisym,"SyB L-0501","SyB L0501","Bendamustine
 (hydrochloride)",Bendeka,UNII-981Y8SX18M,UNII981Y8SX18M,"SDX 105",3,T0095,138783,S1212,"NSC 138783","Bendamustine HCl","bendamustine hydrochloride"}

> <pdid>
PD003516

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{77082,46863991}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    7.7876   -1.5032    0.0000 C   0  0
    7.7897   -3.0040    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1893   -7.5079    0.0000 C   0  0
    6.4870   -8.2602    0.0000 O   0  0
    3.8884   -8.2564    0.0000 N   0  0
    3.8853   -9.7572    0.0000 C   0  0
    2.5863  -10.5073    0.0000 N   0  0
    2.5862  -12.0073    0.0000 C   0  0
    1.2871  -12.7572    0.0000 C   0  0
    1.2870  -14.2572    0.0000 C   0  0
    2.5860  -15.0073    0.0000 C   0  0
    3.8851  -14.2573    0.0000 C   0  0
    3.8852  -12.7573    0.0000 C   0  0
    5.1843  -12.0074    0.0000 C   0  0
    6.4855  -12.7552    0.0000 O   0  0
    7.7842  -12.0030    0.0000 C   0  0
    9.0855  -12.7508    0.0000 C   0  0
   10.3835  -11.9990    0.0000 N   0  0
    5.1843  -10.5074    0.0000 C   0  0
    9.0858   -0.7501    0.0000 C   0  0
    9.0837    0.7499    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  2  0
 25 12  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 37 42  2  0
 42 29  1  0
  1 43  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16657

> <plate>
PLATE 001

> <well>
F21

> <supplier_cmpd_name>
Pyridostatin

> <ctcr_id>
11593

> <supplier_cmpd_id>
T1899

> <smiles>
C(Oc1cc(nc(c1)C(=O)Nc1nc2ccccc2c(OCCN)c1)C(=O)Nc1nc2ccccc2c(OCCN)c1)CN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pyridostatin,1085412-37-8,1085412378,"RR 82",RR-82,RR82,Pyridostain,CHEMBL2349416,AOB2489,EX-A869,EXA869,BCP07688,MFCD25976689,ZINC59151964,AKOS026750251,CS-1439,CS1439,NCGC00357427-06,NCGC0035742706
,NCGC00357427-11,NCGC0035742711,AS-16720,AS16720,HY-15176,HY15176,A12717,W-6086,W6086,T1899}

> <pdid>
PD017545

> <targets>
{G-quadruplexe}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25227847}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
    7.5987    7.3911    0.0000 Na  0  3
    5.0987    7.3911    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -2.9492   14.5394    0.0000 O   0  5
   -4.8762   16.2817    0.0000 O   0  0
   -7.4340   11.5160    0.0000 C   0  0
   -8.4418   10.4050    0.0000 O   0  5
   -7.8928   12.9442    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  1  0
 32  8  2  0
 32 33  1  0
 33  4  1  0
M  CHG  4   1   1   2   1  25  -1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16658

> <plate>
PLATE 001

> <well>
F22

> <supplier_cmpd_name>
Pemetrexed Disodium Hydrate

> <ctcr_id>
11170

> <supplier_cmpd_id>
T6226

> <smiles>
[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pemetrexed disodium",150399-23-8,150399238,Alimta,Rolazar,Tifolar,"Pemetrexed sodium hydrate","Pemetrexed sodium salt",CHEBI:63722,"Pemetrexed disodium heptahydrate",UNII-2PKU919BA9,UNII2PKU919BA9,2
PKU919BA9,"LY231514 DISODIUM SALT","LY-231514 DISOD","LY231514 DISOD",T6226,"Pemetrexed Disodium Hydrate"}

> <pdid>

> <targets>
{DHFR,DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135413520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 S   0  0
    0.0000   -3.8661    0.0000 C   0  0
    0.0000   -5.3661    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22  8  1  0
 22 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16659

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Olanzapine

> <ctcr_id>
363

> <supplier_cmpd_id>
T1567

> <smiles>
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24

> <pd_targets>
{DRD2,HRH1,HTR2A,HTR2B,HTR2C,ADRA2A,ADRA2B,ADRA2C,DRD3,DRD4,HTR1A,KCNH2,CHRM3,LMNA,KMT2A,MEN1,GFER,ALOX15,HTR1B,ADRA1A,HTR6,ABCB11,NET,CHRM5,GAA,CHRM2,CHRM1,SLC6A2,CHRM4,ADRA1B,DRD5,H1-0,ADRA1D,HTR7,M
APK1,HTR3A,SLC6A4,HTR3B,HTR3C,HTR3D,HTR3E,DRD1,ADRB1,ADRB2,ADRB3,HTR1D,HTR1E,HTR1F,GABRA1,GABRA2,GABRA3,GABRA5,GABRG1,GABRG2,GABRG3,CCKBR,OPRD1,OPRK1,SLC6A3,CYSLTR1,SCN10A,CACNA1C,CCK,ARRB1,SIGMAR1,TB
XA2R,OPRM1,TAC1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,"Secreted protein","Unclassified protein","Family A G protein-coupled receptor","Voltage-gated ion 
channel",Reader,Oxidoreductase,"Primary active transporter","Electrochemical transporter",Hydrolase,Kinase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels",Bro
modomain,"ATP-binding cassette","SLC superfamily of solute carriers","Protein Kinase","5HT3 receptor","Peptide receptor (family A GPCR)","GABA-A receptor","Voltage-gated sodium channel","Voltage-gated
 calcium channel","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","SLC06 neurotransmitter transporter family","CMGC protein kinase group","Short peptide receptor (family A GPCR
)","Lipid-like ligand receptor (family A GPCR)","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","CMGC protein kinase MAPK family","Cholecys
tokinin receptor","Opioid receptor","Leukotriene receptor","Prostanoid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","ATP-binding cassette transporter family","3.2.1
.- Glycosidases","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","SLC superfamily of solute carriers","Sigma receptors","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors","P
otassium channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,Lipoxygenases,"ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> receptors","SLC6 neurotransmitt
er transporter family","Cholecystokinin receptors","Opioid receptors","GABA<sub>A</sub> receptors","Leukotriene receptors","Voltage-gated sodium channels","Voltage-gated calcium channels","Prostanoid 
receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Muscle contraction","Cell Cycle","Protein localization",Metabolism,"Cellular responses to external stimuli","Immune System","Neuronal System","Gene expression (Transcri
ption)","Developmental Biology","Signaling by GPCR","Infectious disease","Cardiac conduction",Mitotic,"Mitochondrial protein import","Metabolism of lipids","Diseases of metabolism","Cellular responses
 to stress","Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Nervous system development","Diseases of signal 
transduction by growth factor receptors and second messengers","GPCR ligand binding","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Cellular Senescence","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Neurotr
ansmitter clearance","GPCR downstream signalling","Generic Transcription Pathway","SLC transporter disorders","Axon guidance","Oncogenic MAPK signaling","SARS-CoV Infections","Class A/1 (Rhodopsin-lik
e receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Bile acid and bile salt metabolism","Glycogen storage diseases","DNA Damage
/Telomere Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Transcriptional Regulation by MECP2","GABA rec
eptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","NCAM signaling for neurite out-growth","Signaling by RAS mutants","Potential therapeutics for 
SARS","G alpha (i) signalling events","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Synthesis 
of bile acids and bile salts","Glycogen storage disease type II (GAA)","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signa
lling pathway via PKC and MAPK","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Interaction between L1 and Ankyrins","NCAM1 interactions","Signaling downstream of
 RAS mutants","Eicosanoid ligand-binding receptors","Opioid Signalling","Dopamine receptors","Histamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Musc
arinic acetylcholine receptors",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","MAP kinase activation","LTC4-CYSLTR mediated IL4 production","Prostanoid ligand receptors","G-protein activation","Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE
) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GA
BRG3,GABRP,GABRQ,HRH1,HRH2,HRH4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{AB00639907-07,AB0063990707,AB00639907_08,AB0063990708,AB00639907-08,"AB00639907 08",olanzapine,132539-06-1,132539061,Zyprexa,"Zyprexa Zydis",Olansek,Zalasta,"Zyprexa Intramuscular",Zolafren,Zypadhera
,"Zyprexa Velotab",LY-170053,LY170053,"2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo(b)thieno(2,3-e)(1,4)diazepine","2Methyl4(4methylpiperazin1yl)10Hbenzo(b)thieno(2,3e)(1,4)diazepine",Ol,T1567,S2493,
SAM001246652,1505024,Prestw-1455,Olanzapine,CPD000466345,OLANZAPINE}

> <pdid>
PD000646

> <targets>
{"Dopamine Receptor","5-HT Receptor"}

> <classes>
{antipsychotic,"Neuronal Signaling"}

> <pubchem_cids>
{135398745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
   13.2385    0.5412    0.0000 O   0  0
   13.2385   -0.9588    0.0000 S   0  0
   13.2385   -2.4588    0.0000 O   0  0
   11.9392   -1.7084    0.0000 O   0  0
   14.5377   -1.7084    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16660

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Atropine sulfate

> <ctcr_id>
2765

> <supplier_cmpd_id>
T0375L2

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS024366249,MCULE-5981343996,MCULE5981343996,"MCULE 5981343996",ST50999671,HMS1920E15,HMS2091K15,Atropisol,Sulfatropinol,Tropintran,Atropette,Corbella,Davurtrop,Eyesule,Ryuato,"Atropin siran",Ichth
o-bellol,Ichthobellol,"Ichtho bellol",1500131,"ATROPINE SULFATE"}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{anticholinergic,mydriatic}

> <pubchem_cids>
{43834423,17184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
   17.2143   -3.3527    0.0000 Br  0  5
    9.2392   -6.0548    0.0000 N   0  0
    7.9955   -5.2162    0.0000 C   0  0
    7.0969   -5.6549    0.0000 O   0  0
    8.1004   -3.7191    0.0000 C   0  0
    6.7539   -4.3758    0.0000 C   0  0  2  0  0  0
    6.4934   -5.8530    0.0000 C   0  0
    5.0080   -6.0618    0.0000 C   0  0
    4.3719   -4.7174    0.0000 N   0  0
    2.8945   -4.4538    0.0000 C   0  0
    2.3832   -3.0427    0.0000 C   0  0
    0.9057   -2.7791    0.0000 C   0  0
    0.3926   -1.3695    0.0000 C   0  0
   -1.0846   -1.1091    0.0000 C   0  0
   -2.0488   -2.2581    0.0000 C   0  0
   -3.5471   -2.3102    0.0000 O   0  0
   -3.9605   -3.7521    0.0000 C   0  0
   -2.7169   -4.5909    0.0000 C   0  0
   -1.5357   -3.6677    0.0000 C   0  0
   -0.0585   -3.9281    0.0000 C   0  0
    5.4294   -3.6716    0.0000 C   0  0
    6.8560   -2.8800    0.0000 C   0  0
    7.4659   -1.5096    0.0000 C   0  0
    6.5841   -0.2962    0.0000 C   0  0
    5.0923   -0.4532    0.0000 C   0  0
    4.4824   -1.8237    0.0000 C   0  0
    5.3643   -3.0370    0.0000 C   0  0
    9.4497   -3.0618    0.0000 C   0  0
    9.5550   -1.5655    0.0000 C   0  0
   10.9035   -0.9086    0.0000 C   0  0
   12.1467   -1.7480    0.0000 C   0  0
   12.0413   -3.2443    0.0000 C   0  0
   10.6928   -3.9012    0.0000 C   0  0
   14.7143   -3.3527    0.0000 H   0  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 12  1  0
  9 21  1  0
 21  6  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  CHG  2   1  -1  34   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16661

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Darifenacin HBr

> <ctcr_id>
3877

> <supplier_cmpd_id>
T1534

> <smiles>
[Br-].NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5.[H+]

> <pd_targets>
{CHRM2,CHRM1,CHRM3,ADRB1,GPM3,ADRB2,DRD2,CHRM4,CHRM5,KCNH2,KCNE1,KCNQ1,KCND3,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,"Dopamine receptors","Potassium channels","Voltage-gated sodiu
m channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Muscle contraction","Developmental Biology","Signaling by GPCR","Infectious disease","Cardiac conduction","Nervous system development","GPCR ligand binding","Leishmania
 infection","Phase 3 - rapid repolarisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","L1CAM inter
actions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Muscarinic acetylcholine receptors","ADORA2B media
ted anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Darifenacin hydrobromide","darifenacin HBr",133099-07-7,133099077,"133099 07 7","Darifenacin (hydrobromide)",Emselex,UNII-CR02EYQ8GV,UNIICR02EYQ8GV,"UNII CR02EYQ8GV",CR02EYQ8GV,CHEBI:31455,"UK-88525
-04 (HYDROBROMIDE)","UK8852504 (HYDROBROMIDE)","UK8852504 (HYD",S3146,S3144,Prestw-1514,"Tripelennamine HCl","Darifenacin HBr"}

> <pdid>
PD009993

> <targets>
{AChR,"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{444030,59800324,60208591}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 13  0  0  0  0            999 V2000
   16.6999    0.3750    0.0000 Br  0  5
   14.1999    0.3750    0.0000 Br  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 N   0  3
   11.6992    0.7496    0.0000 C   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6988   -0.7502    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  4   1  -1   2  -1   4   1  13   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16662

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Hexamethonium Bromide

> <ctcr_id>
1564

> <supplier_cmpd_id>
T0287

> <smiles>
[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{"HEXAMETHONIUM BROMIDE",55-97-0,55970,"Hexamethonium dibromide",Simpatoblock,Gangliostat,"Hexamethionium bromide","Bistrium bromide","Hexamethonium (Bromide)",Esametina,Hexameton,Vegolysen,Vegolysin,
"Hexonium dibromide",UNII-8J77X3S603,UNII8J77X3S603,T0287,1503297,"Hexamethonium Bromide"}

> <pdid>
PD004518

> <targets>
{Apoptosis,nAChR}

> <classes>
{antihypertensive,ganglionic blocker,Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5938}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16663

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Delphene

> <ctcr_id>
2407

> <supplier_cmpd_id>
T0731

> <smiles>
CCN(CC)C(=O)c1cccc(C)c1

> <pd_targets>
{FTL,HPGD}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Membrane Trafficking","Metabolism of lipids","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Golgi Associat
ed Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"ionotropic receptor IR40a activator"}

> <synonyms>
{Diethyltoluamide,DEET,"N,N-Diethyl-3-methylbenzamide","N,NDiethyl3methylbenzamide",134-62-3,134623,"N,N-Diethyl-m-toluamide","N,NDiethylmtoluamide",Dieltamid,Metadelphene,Delphene,Flypel,"Benzamide, 
N,N-diethyl-3-methyl-","Benzamide, N,Ndiethyl3methyl","Diethyl toluamide",Detamide,"3-Methyl-N,N-diethylbenzamide","3MethylN,Ndiethylbenzamide",Autan,m-Delphe,mDelphe,T0731,1601020,DIETHYLTOLUAMIDE}

> <pdid>
PD000446

> <targets>
{}

> <classes>
{"insect repellant"}

> <pubchem_cids>
{4284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   14.2969   -2.2679    0.0000 C   0  0
   12.9965   -3.0156    0.0000 C   0  0
   11.6976   -2.2637    0.0000 N   0  0
   11.6967   -0.7629    0.0000 C   0  0
   10.3977   -0.0128    0.0000 C   0  0
   10.3966   -3.0118    0.0000 C   0  0
    9.0977   -2.2599    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9021    0.7477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16664

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Oxybutynin

> <ctcr_id>
4547

> <supplier_cmpd_id>
T1049L

> <smiles>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,PMP22,NPSR1,RECQL,CHRM1,GPM3,CHRM2,CHRM5,CHRM4,ABCB11,CHRM3,DRD3,SLC6A3,SLC6A2,SIGMAR1,CYP2C19,HTR2B,CACNA1C,NFKB1,CYP3A4,CYP2C9,CYP1A2,THPO,CYP2D6,PKM,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein","Membrane receptor",Enzyme,Transporter,"Ion channel","Other cytosolic protein",Reader,"Family A G protein-coupled receptor","Primary active transporter",
"Electrochemical transporter","Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","ATP-binding cassette","SLC superfa
mily of solute carriers","Cytochrome P450 family 2","Voltage-gated calcium channel","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","Short peptide receptor (family A GPCR)",
"Monoamine receptor","ABCB subfamily","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Volta
ge-gated potassium channel","Neuropeptide receptor","Acetylcholine receptor","Dopamine receptor","Cytochrome P450 2C19","Serotonin receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P45
0 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"Ion channels","G protein-coupled receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Sigma receptors","C
ytochrome P450","Voltage-gated ion channels","2.7.1.40 Pyruvate kinases","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","ABCB subfamily","Dopamine receptors","SLC6 neurotransmitter t
ransporter family","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","Voltage-gated calcium channels","CYP3 family","CYP1 family","Potassium channels","Monoamine transporter subf
amily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Signal Transduction",Metabolism,"Immune System",Hemostasis,"Muscle contraction","Nervous system development","Infectious disease","Signaling by GPCR","Metabolism of l
ipids","Disorders of transmembrane transporters","Biological oxidations","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Cardiac 
conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","GPCR ligand binding","Metabolism of steroids","SLC transporter disorders","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","Axon guidance","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Glucose metabol
ism","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dyston
ia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","I
nterleukin-1 family signaling","Biosynthesis of DHA-derived SPMs",Glycolysis,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile ac
ids and bile salts",Xenobiotics,"NCAM1 interactions","Interleukin-1 signaling","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"
,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors","CYP2E1 reactions","Serotonin receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of mare
sin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Oxybutynin (USAN:INN:BAN)",oxybutynin,5633-20-5,5633205,Ditropan,Oxytrol,Oxibutyninum,Oxybutyninum,Oxybutynine,Oxibutinina,"Oxybutynine (INN-French)","Oxybutynine (INNFrench)","Oxybutyninum (INN-Lat
in)","Oxybutyninum (INNLatin)",Oxybutinin,"Oxibutinina (INN-Spanish)","Oxibutinina (INNSpanish)",(RS)-oxybutynin,(RS)oxybutynin,4-Diethylamino-2-b,4Diethylamino2b,T1049L,T1049,S1754,Oxybutynin,"Oxybut
ynin hydrochloride"}

> <pdid>
PD009572

> <targets>
{Others,AChR}

> <classes>
{}

> <pubchem_cids>
{4634}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
   10.2985   -2.2535    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0  2  0  0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  1
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16665

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Lobeline hydrochloride

> <ctcr_id>
2286

> <supplier_cmpd_id>
T0268

> <smiles>
Cl.CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3

> <pd_targets>
{NFO,SLC18A2,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,LMNA,HTR2A,CHRNA1,HRH1,CYP2D6,SLC6A4,NACHRALPHA5,SLC6A3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Other nuclear protein","Membrane receptor","Unclassified protein",Hydrolase,"Electrochemical transporter","Ligand-gated ion channel","Family A G protein-coupled rece
ptor","Cytochrome P450","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC18 family of vesicular amine tr
ansporters","Nicotinic acetylcholine receptor alpha subunit","Monoamine receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","SLC18 family of vesicular amine transpo
rters","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","Monoamine transport
er subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Disorders of transmembrane transpo
rters","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Neurotransmitter c
learance","SLC transporter disorders","Dopamine Neurotransmitter Release Cycle","Acetylcholine binding and downstream events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","C
ytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Postsynaptic nicotinic acetylcholine recep
tors","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Serotonin receptors"
,"Histamine receptors","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA10,CHRNA9,SLC18A2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{CCG-101032,CCG101032,"LOBELINE HYDROCHLORIDE","alpha-Lobeline hydrochloride","alphaLobeline hydrochloride",134-63-4,134634,"Lobeline HCl","(-)-Lobeline hydrochloride","()Lobeline hydrochloride","Lobe
line (hydrochloride)",UNII-96J834CB88,UNII96J834CB88,Zoolobelin,"Lobeline hydrochloride (JAN)",MLS000069392,MFCD00082455,96J834CB88,T0268,SAM001247050,"Lobeline hydrochloride",CPD000058465}

> <pdid>
PD008645

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657330,101615}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 31  0  0  1  0            999 V2000
   -2.4657   -5.6848    0.0000 O   0  0
   -1.4584   -4.5733    0.0000 C   0  0
    0.0000   -4.8794    0.0000 C   0  0
    0.7742   -3.8531    0.0000 C   0  0
    2.0166   -4.3572    0.0000 O   0  0
    3.2229   -3.6370    0.0000 C   0  0
    3.5830   -2.5027    0.0000 C   0  0
    2.7728   -1.4944    0.0000 C   0  0
    2.0166    0.9003    0.0000 C   0  0
   -0.8822    1.4404    0.0000 N   0  0
   -2.4487    1.0083    0.0000 C   0  0
   -2.5927   -0.3241    0.0000 C   0  0
   -1.3684   -0.9183    0.0000 C   0  0  1  0  0  0
   -0.4681    0.1080    0.0000 C   0  0
    0.8462    0.0000    0.0000 C   0  0
    1.2604   -1.4944    0.0000 C   0  0  2  0  0  0
    0.3601   -2.5387    0.0000 C   0  0  2  0  0  0
   -0.9543   -2.2326    0.0000 C   0  0
   -1.8725   -3.2589    0.0000 N   0  0
   -3.1149   -2.7008    0.0000 C   0  0
   -4.3932   -3.1329    0.0000 C   0  0
   -5.4015   -2.1786    0.0000 C   0  0
   -5.0234   -0.4141    0.0000 C   0  0
   -3.7090    0.0180    0.0000 C   0  0
   -2.7188   -0.9183    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 10  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  4  1  1
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16666

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Strychnine

> <ctcr_id>
4340

> <supplier_cmpd_id>
T0052

> <smiles>
O=C1CC2OCC=C3CN4CC[C@@]56C4C[C@@H]3[C@@H]2C5N1c7ccccc67

> <pd_targets>
{CHRM1,CHRM2,GLRA1,GLRA2,GLRA3,GLRB,CHRM4,CHRM3,SCN1A,SCN2A,SCN3A,CYP3A4,TAS2R10,TAS2R46,CHRNA9,CHRNA10,CHRM5,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Epigenetic regulator","Family A G protein-coupled receptor","Ligand-gated ion channel","Voltage-gated ion channel","Cytochrome P450","
Taste family G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Glycine receptor","Voltage-gated sodium channel","Cytochrome P450 family 3","Taste receptor (taste family GPC
R)","Nicotinic acetylcholine receptor",Bromodomain,"Monoamine receptor","Cytochrome P450 family 3A","Nicotinic acetylcholine receptor alpha subunit","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Acetylcholine receptors (muscarinic)","CYP3 family","Glycine receptors","Orphan and other
 7TM receptors","Nicotinic acetylcholine receptors","Taste 2 receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Neuronal System","Signaling by GPCR","Metabolism of lipids","Transmission across Chemical Synapses","GPCR ligand binding","Biosynthesis of specialized proresolving m
ediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","G alpha (i) s
ignalling events","Acetylcholine binding and downstream events","Amine ligand-binding receptors","Biosynthesis of maresins","Postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine r
eceptors","Biosynthesis of maresin-like SPMs","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA10,CHRNA9,GLRA1,GLRA2,GLRA3,GLRB}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{SR-05000001745,SR05000001745,Spectrum_000205,Spectrum000205,Spectrum-000205,"Spectrum 000205",Spectrum2_000077,Spectrum2000077,Spectrum2-000077,"Spectrum2 000077",Spectrum3_000280,Spectrum3000280,Spe
ctrum3-000280,"Spectrum3 000280",Spectrum4_000607,Spectrum4000607,Spectrum4-000607,"Spectrum4 000607",Spectrum5_001761,Spectrum5001761,Spectrum5-001761,"Spectrum5 001761",BSPBio_001760,BSPBio001760,BS
PBio-001760,"BSPBio 001760",KBioGR_001134,KBioGR001134,KBioGR-001134,"KBioGR 001134",KBioSS_000685,KBioSS000685,KBioSS-000685,"KBioSS 000685",DivK1c_000536,DivK1c000536,DivK1c-000536,"DivK1c 000536",S
PECTRUM1500651,SPBio_000293,SPBio000293,SPBio-000293,"SPBio 000293",CHEBI:91513,HMS501K18,KBio1_000536,KBio1000536,KBio1-000536,"KBio1 000536",KBio2_000685,KBio2000685,KBio2-000685,"KBio2 000685",KBio
2_003253,KBio2003253,KBio2-003253,"KBio2 003253",T0052,1500651,Strychnine,STRYCHNINE}

> <pdid>
PD014394

> <targets>
{}

> <classes>
{"central stimulant"}

> <pubchem_cids>
{5702135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   11.9444    0.1869    0.0000 O   0  0
    9.4444    0.1869    0.0000 Br  0  5
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2909    1.2687    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.9335   -0.1192    0.0000 C   0  0
    6.9444    0.9889    0.0000 C   0  0
    6.2029    2.2928    0.0000 C   0  0
    4.7337    1.9905    0.0000 S   0  0
    3.2723   -1.7320    0.0000 C   0  0
    4.4805   -2.5992    0.0000 C   0  0
    4.0082   -4.0229    0.0000 C   0  0
    2.5082   -4.0136    0.0000 C   0  0
    2.0535   -2.5842    0.0000 S   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 11  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  CHG  2   2  -1   4   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16667

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Tiotropium bromide

> <ctcr_id>
4810

> <supplier_cmpd_id>
T1179

> <smiles>
O.[Br-].C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5

> <pd_targets>
{CHRM4,CHRM3,CHRM5,CHRM2,CHRM1,GPM3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{Tiotropiumbromidehydrate,AKOS015967053,AC-2083,AC2083,T1179,S2547,"Tiotropium bromide","Tiotropium Bromide hydrate"}

> <pdid>
PD014401

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{21893851}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 25  0  0  0  0            999 V2000
   16.6998   -2.2507    0.0000 H   0  3
   14.1998   -2.2507    0.0000 Cl  0  5
   11.6991   -0.7641    0.0000 C   0  0
   10.3987   -1.5118    0.0000 C   0  0
    9.0999   -0.7599    0.0000 N   0  0
    9.0990    0.7409    0.0000 C   0  0
    7.7999    1.4910    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9021    0.7477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16668

> <plate>
PLATE 001

> <well>
G12

> <supplier_cmpd_name>
Benactyzine hydrochloride

> <ctcr_id>
1105

> <supplier_cmpd_id>
T2571

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2

> <pd_targets>
{AMPC,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"butyrylcholinesterase inhibitor"}

> <synonyms>
{AKOS026750542,"Benactyzine hydrochloride",57-37-4,57374,Tranquilline,Amitakon,Benaktin,Destendo,Ibiotyzil,Leucidil,Nervacton,Nervatil,Neuraktil,Neurobenzil,Suavitil,Valladan,Valladon,Aktozin,Amisil,A
misyl,Amizil,Amysyl,Amyzyl,Arkadin,Cafron,Cevanol,SAM001246868,CPD000059142}

> <pdid>
PD009067

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57446134,71773962,66448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1267   -3.0420    0.0000 C   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 45 46  1  0
 44 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
 53 28  1  0
 53 36  1  0
 53 54  1  0
 54 44  1  0
 54 50  1  6
 37 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8 59  1  0
 59  3  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16669

> <plate>
PLATE 001

> <well>
G13

> <supplier_cmpd_name>
Vinblastine sulfate

> <ctcr_id>
5325

> <supplier_cmpd_id>
T1668

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{LMNA,KMT2A,MEN1,GMNN,RECQL,BLM,MAPT,NPSR1,PMP22,MTOR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PSMB1,PSMB2,ABCB1A,PSMB5,ABCC4,BETA-TUBULIN,SLC
O1B1,MAOB,CYP3A4,ABCB1,SLCO1B3,RORC,ALOX15,KDM4E,HIF1A,HTT,ABCB1B,ABCC2,TBXAS1,ABCB11,ABCC1,TUBB5,JUN,NR5A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,"Family A G protein-coupled receptor",Kinase,Bromodomain,"Peptide rec
eptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily","Structural protein",Transporter,"Transcription factor",Protease,"Primary active transporter","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Eraser,"
Threonine protease","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 5","Nucle
ar hormone receptor subfamily 5","Threonine protease PBT clan","ABCB subfamily","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 3A","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 5 group A","Threonine protease T1A subfamily","Cytochrome P450 3A4","Nucl
ear hormone receptor subfamily 1 group F member 3","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 5 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily",Transporters
,"Other protein targets","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catecholamine turnover","Cytochrome P450","Nuclear hormone recepto
rs","Eicosanoid turnover","Chromatin modifying enzymes",Tubulins,"PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP3 family"
,"1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases",CYP5,"CYP7 and CYP8 families","5A. Fushi tarazu F1-like receptors","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infecti
ous disease","Nervous system development","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Neurotransmitter receptors and postsynaptic sig
nal transmission","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","HDR throug
h Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional Regulation by TP53"
,"Mitotic Anaphase","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania par
asite infection","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulati
on of TP53 Degradation",Hemostasis,Metabolism,"Cellular responses to external stimuli","Immune System","Metabolism of proteins","Platelet activation","signaling and aggregation","Metabolism of lipids"
,"Biological oxidations","Abacavir transport and metabolism","Cellular responses to stress","Disorders of transmembrane transporters","Innate Immune System","Post-translational protein modification","
Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Abacavir transmembrane transport","Cellular response to hypoxia","ABC transporter disorders","Fatty acid metabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades",SUMOylation,"APC/C
-mediated degradation of cell cycle proteins","Platelet degranulation","Bile acid and bile salt metabolism","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by 
RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Defective ABCC2 causes DJS","Cytochrome P450
 - arranged by substrate type","Arachidonic acid metabolism","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of APC/C and APC/C:Cdc20 me
diated degradation of mitotic proteins","Recycling of bile acids and salts","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","RUNX3 Regulates Immun
e Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity",Eicosanoids,"Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxi
ns (EX)","Centrosome maturation","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","APC/C:Cdc20 mediated degradation of mitotic proteins","Biosynthesis of maresin-l
ike SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Loss of proteins required for interphase microtubule organiz
ation from the centrosome","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","MAP
K targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{JUN,TUBA1A,TUBB,TUBD1,TUBE1,TUBG1}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{"Vinblastine sulfate","vincaleukoblastine,sulfate(1:1)",143-67-9,143679,1212440-53-3,1212440533,SR-05000001738,SR05000001738,MFCD08706468,SPECTRUM1500611,HMS2092C18,Pharmakon1600-01500611,Pharmakon16
0001500611,CCG-39040,CCG39040,NSC757384,NSC-757384,SR-05000001738-1,SR050000017381,SR-05000001738-2,SR050000017382,T1668,1500611,"VINBLASTINE SULFATE"}

> <pdid>
PD006244

> <targets>
{}

> <classes>
{antineoplastic,"spindle poison"}

> <pubchem_cids>
{9962911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.0133   -0.4928    0.0000 N   0  0
   -6.2410    0.3691    0.0000 C   0  0
   -4.9986   -1.9927    0.0000 C   0  0
   -3.5675   -2.4422    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
   -1.8266   -2.4149    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2953   -3.5558    0.0000 O   0  0
   10.2927   -2.0558    0.0000 C   0  0
   11.5907   -1.3040    0.0000 O   0  0
    8.9914   -1.3081    0.0000 C   0  0
    8.9914    0.1919    0.0000 C   0  0
    7.6924    0.9419    0.0000 C   0  0
    6.3933    0.1919    0.0000 C   0  0
    6.3933   -1.3081    0.0000 C   0  0
    7.6924   -2.0581    0.0000 C   0  0
    7.6924   -3.5581    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 17 19  1  0
 19  9  1  0
 19 20  2  0
 20  6  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16670

> <plate>
PLATE 001

> <well>
G14

> <supplier_cmpd_name>
Physostigmine Salicylate

> <ctcr_id>
5291

> <supplier_cmpd_id>
T0130

> <smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026749799,"Physostigmine salicylate",57-64-7,57647,"Eserine salicylate",UNII-2046ZRO9VU,UNII2046ZRO9VU,"57-64-7 (salicylate)","57647 (salicylate)",MLS000028388,2046ZRO9VU,CHEBI:48883,SMR000058606
,"Isopto Eserine","Physostol salicylate",SR-01000075341,SR01000075341,Physostigmine,T0130,1500486,"Physostigmine Salicylate","PHYSOSTIGMINE SALICYLATE"}

> <pdid>

> <targets>
{}

> <classes>
{anticholinesterase,miotic,cholinergic}

> <pubchem_cids>
{5992,657348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16671

> <plate>
PLATE 001

> <well>
G15

> <supplier_cmpd_name>
Pregnenolone

> <ctcr_id>
6794

> <supplier_cmpd_id>
T0851

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{LMNA,SERPINA6,SHBG,AMPC,G6PD}

> <pathway_gtopdb>
{"Other nuclear protein","Secreted protein",Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","M Phase","Metabolism of steroids","Generic Transcription Pathway","Mitotic 
Metaphase and Anaphase","Metabolism of steroid hormones","Transcriptional Regulation by TP53","Mitotic Anaphase","Glucocorticoid biosynthesis","TP53 Regulates Metabolic Genes","Nuclear Envelope (NE) R
eassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SULT2B1}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{RESTW54,"RESTW 54",pregnenolone,145-13-1,145131,"145 13 1",3beta-Hydroxypregn-5-en-20-one,3betaHydroxypregn5en20one,"3beta Hydroxypregn 5 en 20 one",Arthenolone,Pregnetan,Pregneton,Pregnolon,Prenolon
,Regnosone,Skinostelon,5-Pregnen-3beta-ol-20-,5Pregnen3betaol20,S1914,Prestw-546,Pregnenolone}

> <pdid>
PD001701

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{8955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16672

> <plate>
PLATE 001

> <well>
G16

> <supplier_cmpd_name>
Clozapine

> <ctcr_id>
3976

> <supplier_cmpd_id>
T0455

> <smiles>
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD2,HTR1A,HTR2A,HTR2B,HTR2C,HTR6,HTR1B,LMNA,LEF,NET,MAPT,CYP2C19,HTR7,DRD3,DRD4,HRH4,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ADRA2A,ADRA2B,ADRA2C,KCNH2,HTR3A,CYP3A4,HRH1,ADRB1,HTR1E,HTR1F
,HTR5A,DRD5,SIGMAR1,AOX1,CALM1,DRD1,CYP2C9,CYP2D6,CALM,NFKB1,PMP22,KMT2A,MEN1,BLM,HSD17B10,POLB,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR1D,HRH3,CYP1A2,SLC6A4,H1-0,ABCB11,ALB,RORC,CYP2J2,IMPA1,HTR
3B,ADORA3,SLC6A2,TSHR,HTR3C,HTR3D,HTR3E,HRH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,KCNJ6,SLC6A3,OPRM1,CCK,GABRA1,CYSLTR1,GRIN1,ADRB2,OPRD1,OPRK1,TAC1,SCN10A,CCKBR,ARRB1,TBXA2R}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,Transporter,"Other cytosolic protein","Ion channel","Unclassified protein","Epigenetic regulator","Secreted protein","Transcription factor","Family 
A G protein-coupled receptor",Protease,"Electrochemical transporter","Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel",Oxidoreductase,Reader,Lyase,"Primary active transporter","
Nuclear receptor",Hydrolase,"Small molecule receptor (family A GPCR)","Metallo protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Potassium channels","5HT3 receptor","Cytochrom
e P450 family 3",Bromodomain,"Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","GABA-A recepto
r","Ionotropic glutamate receptor","Voltage-gated sodium channel","Monoamine receptor","Metallo protease MAE clan","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Voltage-gate
d potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nucleotide-like receptor (fami
ly A GPCR)","Glycohormone receptor","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","NMDA receptor","Adrenergic receptor",
"Dopamine receptor","Serotonin receptor","Metallo protease M34 family","Cytochrome P450 2C19","Histamine receptor","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450
 2D6","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Adenosine receptor","Opioid receptor","Leukotriene receptor","Cholecystokinin receptor","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Ligand-gated ion channels","Sigma receptors","SLC s
uperfamily of solute carriers","ATP-binding cassette transporter family","Nuclear hormone receptors","Inositol phosphate turnover","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"C
YP2 family: drug metabolising subset","Histamine receptors","Potassium channels","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors","CYP3 family","CYP1 family","SLC6 neurotransmitter 
transporter family","ABCB subfamily","1F. Retinoic acid-related orphans","Inositol monophosphatase","Adenosine receptors","Glycoprotein hormone receptors","Opioid receptors","GABA<sub>A</sub> receptor
s","Leukotriene receptors","Ionotropic glutamate receptors","Voltage-gated calcium channels","Voltage-gated sodium channels","Cholecystokinin receptors","Prostanoid receptors","Voltage-gated potassium
 channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Neuronal System",Metabolism,"Muscle contraction","Immune System","Developmental Biology","DNA Repair","Cellular responses to external stimuli","Gene expres
sion (Transcription)","Signaling by GPCR","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Cardiac conduction","Metabolism of lipids","Metabolism of vitami
ns and cofactors","Cytokine Signaling in Immune system","Nervous system development","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Base Excision Repair","Cellular respo
nses to stress","RNA Polymerase II Transcription","Inositol phosphate metabolism","Disorders of transmembrane transporters","Diseases of signal transduction by growth factor receptors and second messe
ngers","GPCR ligand binding","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of
 compounds","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Metabolism of water-soluble vitamins and cofactors","Signaling by Interl
eukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Neurotransmitter cle
arance","Cellular Senescence","Metabolism of steroids","Generic Transcription Pathway","Synthesis of IP2",IP,"and Ins in the cytosol","SLC transporter disorders","GPCR downstream signalling","Axon gui
dance","Oncogenic MAPK signaling","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Activation 
of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Vitamins B6 activation to pyridoxal phos
phate","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Se
rotonin clearance from the synaptic cleft","DNA Damage/Telomere Stress Induced Senescence","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostat
ic intolerance (OI)","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (i) signalling events","Transcriptional Regulation by MECP2","NCAM signaling 
for neurite out-growth","L1CAM interactions","G alpha (q) signalling events","Signaling by RAS mutants","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infec
tion","Mitotic Anaphase","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of maresins","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch
 Base Excision Repair","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","RUNX3 Regulates Immune Response an
d Cell Migration","Fatty acids","Nucleotide-like (purinergic) receptors","GABA B receptor activation","Opioid Signalling","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and cha
nnels","NCAM1 interactions","Interaction between L1 and Ankyrins","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Dopami
ne receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Activation of AMPK downstream of NMDARs","CYP2E1 reactio
ns","Histamine receptors","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dep
endent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Adenosine P1 receptors","Activation of GABAB receptors","G-protein activation","LTC4-CYSLTR mediated IL4 production","Tachykinin receptors bind tachykinins","Prostanoid ligand receptors","I
nitiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Inhibition  of voltage gated 
Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,CALY,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HRH4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{5786-21-0,5786210,Leponex,Clozapin,CLOZARIL,Fazaclo,Clorazil,Iprox,Clozapina,Clozapinum,"HF 1854",HF-1854,HF1854,"8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine","8Chloro11(4methy
l1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine",W-801,W801,8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo(b,8chloro11(4methylpiperazin1yl)5Hdibenzo(b,e)(1,4)diaz,T0455,S2459,SAM002548976,1500685,Prestw-3
50,Clozapine,CPD000058365,CLOZAPINE,Clozapine}

> <pdid>
PD001633

> <targets>
{"5-HT Receptor"}

> <classes>
{antipsychotic,"Neuronal Signaling"}

> <pubchem_cids>
{135398737}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    9.7508    0.0876    0.0000 O   0  0
    9.7508   -1.4124    0.0000 N   0  3
    8.4516   -2.1620    0.0000 O   0  5
   11.0501   -2.1620    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  4  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16673

> <plate>
PLATE 001

> <well>
G17

> <supplier_cmpd_name>
Pilocarpine nitrate

> <ctcr_id>
701

> <supplier_cmpd_id>
T1231

> <smiles>
CC[C@H]1[C@H](COC1=O)Cc2cncn2C.O[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Pilocarpine nitrate",148-72-1,148721,"148 72 1","Pilocarpine nitrate salt","Pilocarpine (nitrate)",UNII-M20T465H6J,UNIIM20T465H6J,"UNII M20T465H6J","Pilocarpine nitrate (USP)",MLS000069669,Pilagan,P
ilofrin,M20T465H6J,MFCD00078497,SM,T1231,1500487,Prestw-449,"PILOCARPINE NITRATE"}

> <pdid>
PD007685

> <targets>
{}

> <classes>
{"antiglaucoma agent",miotic}

> <pubchem_cids>
{657349}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16674

> <plate>
PLATE 001

> <well>
G18

> <supplier_cmpd_name>
Theophylline

> <ctcr_id>
5893

> <supplier_cmpd_id>
T1083

> <smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{theophylline,58-55-9,58559,"1,3-Dimethylxanthine","1,3Dimethylxanthine",Theophyllin,Elixophyllin,Theolair,Nuelin,"Theophylline anhydrous",Respbid,Theocin,Theo-dur,Theodur,Elixophylline,Pseudotheophyl
line,Lanophyllin,Theovent,Uniphyl,Slo-phyllin,Slophyllin,Accurbron,Armophylline,Bronkodyl,SAM002554935,1500568,CPD000058537,THEOPHYLLINE}

> <pdid>

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{2153}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    9.6911    1.2101    0.0000 Br  0  5
    2.0949    4.4053    0.0000 C   0  0
    0.6763    4.8927    0.0000 C   0  0
   -0.4564    3.9080    0.0000 C   0  0
   -1.8758    4.3957    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4047    3.8905    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2693   -1.7321    0.0000 C   0  0
    1.9645   -2.4721    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.8820   -0.2451    0.0000 C   0  0
    7.1844    0.4991    0.0000 C   0  0
    7.1911    1.9990    0.0000 C   0  0
    5.8954    2.7549    0.0000 C   0  0
    4.5931    2.0107    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 13  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1  -1   6   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16675

> <plate>
PLATE 001

> <well>
G19

> <supplier_cmpd_name>
Scopolamine butylbromide

> <ctcr_id>
7818

> <supplier_cmpd_id>
T2183

> <smiles>
[Br-].CCCC[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(CO)c4ccccc4

> <pd_targets>
{LMNA,CHRM3,CHRM2,CHRM1,BLM,PMP22}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor",Enzyme,"Unclassified protein"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by GPCR","M Phase","GPCR ligand binding","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Amine ligand
-binding receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","DNA Double-Strand Br
eak Repair","Nervous system development","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{scopolamine,"Isoptpo Hyoscine",CHEMBL1187846,51-34-3,51343,BDBM50452855,T2183,S2378,"Scopolamine butylbromide","Butylscopolamine Bromide"}

> <pdid>
PD013105

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11968014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   10.1995   -3.3789    0.0000 H   0  3
    7.6995   -3.3789    0.0000 Cl  0  5
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 N   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8962   -2.2562    0.0000 C   0  0
    5.1966   -1.5087    0.0000 C   0  0
    5.1995   -0.0087    0.0000 C   0  0
    3.9019    0.7438    0.0000 C   0  0
    2.6014   -0.0038    0.0000 C   0  0
    2.5986   -1.5038    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1892   -6.0097    0.0000 C   0  0
    5.1870   -7.5097    0.0000 C   0  0
    3.8869   -8.2578    0.0000 C   0  0
    2.5890   -7.5060    0.0000 C   0  0
    2.5911   -6.0060    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16676

> <plate>
PLATE 001

> <well>
G20

> <supplier_cmpd_name>
DL-trihexyphenidyl hydrochloride

> <ctcr_id>
5266

> <supplier_cmpd_id>
T1328

> <smiles>
[H+].[Cl-].OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3

> <pd_targets>
{CHRM1,HRH1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM2,CHRM4,CHRM3,PMP22,AMPC,BLM,MAPT,CHRM5,SIGMAR1,CYP2D6,TDP1,NFKB1,CYP3A4,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Ion channel","Ligand-gated ion channel","Ionotropic 
glutamate receptor","NMDA receptor","Histamine receptor","Unclassified protein",Enzyme,"Other cytosolic protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cyt
ochrome P450 2D6","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Histamine receptors","Other protein targets",Enzymes,"Sigma receptors","Cytochrome P450","CYP2 family: drug metabolisin
g subset","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Histamine receptors","Dev
elopmental Biology","DNA Repair","Neuronal System",Disease,Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infectious disease","Biolog
ical oxidations","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Potential therapeutics for
 SARS","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand exchange","Immune System","Cytokine Signaling in Immune system","Metabolism of lipids","
Nonhomologous End-Joining (NHEJ)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Interleukin-1 family signaling","Biosynthesis of DHA-d
erived SPMs","Leishmania parasite growth and survival","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","MAP3K8 (TPL2)-dependen
t MAPK1/3 activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Trihexyphenidyl hydrochloride","Benzhexol hydrochloride",52-49-3,52493,Artane,"Trihexyphenidyl HCl","Benzhexol HCL","Artane hydrochloride","Trihexyphenidyl (hydrochloride)",58947-95-8,58947958,"1-Cy
clohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochlor","1Cyclohexyl1phenyl3(piperidin1yl)propan1ol hydrochlor",T1328,SAM002264652,1500592,Prestw-701,"DL-trihexyphenidyl hydrochloride",CPD00005851
5,"TRIHEXYPHENIDYL HYDROCHLORIDE","Trihexyphenidyl-D,L Hydrochloride"}

> <pdid>
PD009627

> <targets>
{}

> <classes>
{anticholinergic,antiparkinsonian}

> <pubchem_cids>
{66007,517300,657317}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  3
    5.1873   -7.5109    0.0000 O   0  0
    6.4897   -5.2632    0.0000 O   0  5
    5.1959   -3.0115    0.0000 N   0  0
    6.4926   -3.7656    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
M  CHG  2  14   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16677

> <plate>
PLATE 001

> <well>
G21

> <supplier_cmpd_name>
Nitenpyram

> <ctcr_id>
12008

> <supplier_cmpd_id>
T6607

> <smiles>
CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC

> <pd_targets>
{NACHRBETA2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor beta subunit"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Nitenpyram,150824-47-8,150824478,(E)-Nitenpyram,(E)Nitenpyram,120738-89-8,120738898,"TI 304",UNII-3A837VZ81Y,UNII3A837VZ81Y,CHEBI:39170,Niterndipoine,Bestguard,Capstar,3A837VZ81Y,NCGC00166149-01,NCGC
0016614901,"N-((6-Chloropyridin-3-yl)methyl)-N-ethyl-N-methyl-2-nitroethene-1,1-diamine","N((6Chloropyridin3yl)methyl)NethylNmethyl2nitroethene1,1diamine",DSSTox_CID_21080,DSSToxCID21080,DSSTox-CID-21
080,"DSSTox CID 21080",DSS,T6607}

> <pdid>
PD021562

> <targets>
{nAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3034287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16678

> <plate>
PLATE 001

> <well>
G22

> <supplier_cmpd_name>
Bethanechol chloride

> <ctcr_id>
5050

> <supplier_cmpd_id>
T3126

> <smiles>
[Cl-].CC(C[N+](C)(C)C)OC(N)=O

> <pd_targets>
{CHRM2,LMNA,MAPT,CHRM1,CHRM3,CHRM4,CHRM5,GPM2,GPM3,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rec
eptor","Glycohormone receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Neuronal System",Disease,"Signaling by GPCR",Mitotic,"Transmission across Chemical Synapses","Infectious disease","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","
Leishmania parasite growth and survival","Amine ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection"
,"Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Enve
lope (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Bethanechol chloride",590-63-6,590636,Urecholine,Myocholine,"Carbamyl-beta-methylcholine chloride","Carbamylbetamethylcholine chloride",Besacholine,Mechotane,Mechothane,Mecothane,Mictone,Mictrol,Duv
oid,"Bethanechol (chloride)",Uro-Carb,UroCarb,"Urecholine chloride","Carbamylmethylcholine chlori",T3126,S2455,SAM002548931,1500146,Prestw-1073,CPD000058680,"BETHANECHOL CHLORIDE"}

> <pdid>
PD009590

> <targets>
{AChR,mAChR}

> <classes>
{cholinergic,Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{11548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 N   0  0
    6.2815   -1.5087    0.0000 C   0  0
    7.7400   -1.8590    0.0000 C   0  0
    8.7727   -0.7711    0.0000 C   0  0
    8.3468    0.6672    0.0000 C   0  0
    9.3795    1.7552    0.0000 O   0  0
    6.8883    1.0176    0.0000 C   0  0
    5.8557   -0.0704    0.0000 C   0  0
    4.3570   -0.0307    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16  7  2  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16679

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Torkinib

> <ctcr_id>
1626

> <supplier_cmpd_id>
T2414

> <smiles>
CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14

> <pd_targets>
{DYRK1A,PI4KB,PIK3CA,PIK3CG,MTOR,ABL1,EGFR,EPHB4,MAP2K4,BRSK2,CSNK1A1L,CAMK1D,CLK2,EPHA3,FGR,FLT1,FLT3,IRAK4,KIT,MAP2K2,MLST8,RPTOR,MAP2K5,ANKK1,LCK,EPHA5,SIK2,PAK5,NLK,MYO3A,TNK2,BRD4,CSNK2A2,ERBB3,B
MPR1B,CDK8,AXL,BLK,MAP4K1,ABL2,PIM3,BRAF,EPHA6,MKNK1,ACVR2A,MAP3K3,PIK3C2B,MAP2K3,EIF2AK2,GAK,HIPK3,PLK4,BMP2K,HIPK2,STK35,MAP3K20,MAP3K7,PIP4K2C,MAP3K19,CSNK1G1,MAP4K4,MAP3K1,PRKCE,STK10,NTRK2,PLK2,C
DK19,MARK2,STK26,PDGFRA,PIM2,MERTK,PAK4,RPS6KA6,FGFR3,DAPK1,PIM1,STK17B,RET,LRRK2,CAMK2A,EPHA4,EPHA8,EPHB1,EPHB2,LTK,MAP2K1,CSNK1G2,FRK,HCK,LYN,PIK3CD,PLK3,EPHA2,TGFBR2,JAK3,CLK1,CSNK1D,DAPK3,FGFR2,MA
PKAP1,RICTOR,DDR1,ACVR2B,EPHB6,MAP4K2,STK16,ERBB2,TAOK1,PIK3CB,BTK,CDK4,MYO3B,CDK7,TNK1,DAPK2,AAK1,TNIK,MYLK,MAP3K9,AKT3,MKNK2,RIOK2,KDR,SIK3,CHEK2,JAK1,RIPK2,DMPK,STK33,FGFR4,FYN,PTK6,PHKG2,PRKACA,PR
KG2,RPS6KB1,RPS6KA4,FLT4,MINK1,RPS6KA1,PRKCH,CSF1R,CSK,CSNK1A1,GRK7,PAK2,STK32A,GRK1,JAK2,DYRK2,NTRK1,ACVR1B,ACVR1,PIK3C2G,IRAK3,TNNI3K,STK32B,RIPK4,CSNK2A1,HIPK1,STK3,MYLK3,PIP5K1C,SLK,BMPR2,BMX,ROS1
,BMPR1A,CSNK1G3,TTK,TEK,PAK6,RPS6KA3,TAOK2,RPS6KA5,PRKDC,COQ8B,PKNB,CDPK1,DSTYK,SRC,YES1,TYK2,FGFR1,EPHA1,CASK,ALK,BRSK1,CAMKK2,ULK3,IRAK1,TXK,TGFBR1,TESK1,LATS2,MELK,TAOK3,CLK4,HIPK4,SIK1,MAP3K2,COQ8
A,ULK2,PDGFRB,CSNK1E,MAPK14,DDR2,ACVRL1,NUAK2,DCLK3,PASK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","Atypical protein kinase group","TK protein kinase group","STE 
protein kinase group","CAMK protein kinase group","CK1 protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase DYRK family","Atypi
cal protein kinase PIKK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE7 family","CAMK protein kinase CA
MK1 family","CK1 protein kinase CK1 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL pro
tein kinase IRAK family","TKL protein kinase RIPK family","STE protein kinase STE20 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ack family","Other protein kinase CK2 family","TK
L protein kinase STKR family","CMGC protein kinase CDK family","Tyrosine protein kinase Axl family","CAMK protein kinase PIM family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family
","STE protein kinase STE11 family","Other protein kinase PEK family","Other protein kinase NAK family","Other protein kinase PLK family","Other protein kinase NKF4 family","TKL protein kinase MLK fam
ily","AGC protein kinase PKC family","Tyrosine protein kinase Trk family","AGC protein kinase RSK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Tyrosine protein kina
se Ret family","TKL protein kinase LRRK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase JakA family","Tyrosine protein kinase DDR family","Tyro
sine protein kinase Tec family","CAMK protein kinase MLCK family","AGC protein kinase AKT family","Atypical protein kinase RIO family","CAMK protein kinase RAD53 family","AGC protein kinase DMPK famil
y","CAMK protein kinase unique family","CAMK protein kinase PHk family","AGC protein kinase PKA family","AGC protein kinase PKG family","Tyrosine protein kinase Csk family","AGC protein kinase GRK fam
ily","AGC protein kinase YANK family","Tyrosine protein kinase Sev family","Other protein kinase TTK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein k
inase CAMKK family","Other protein kinase ULK family","TKL protein kinase LISK family","AGC protein kinase NDR family","CAMK protein kinase DCAMK1 family","CMGC protein kinase Dyrk1 subfamily","Atypic
al protein kinase FRAP subfamily","CAMK protein kinase BRSK subfamily","CK1 protein kinase CK1-a","CAMK protein kinase QIK subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase nmo subfa
mily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MNK subfamily","TKL p
rotein kinase STKR Type 2 subfamily","STE protein kinase MEKK2","Other protein kinase PKR","CMGC protein kinase HIPK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 subfamily","
STE protein kinase MSN subfamily","AGC protein kinase PKC eta subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase MARK subfamily","STE protein kinase YSK sub
family","AGC protein kinase RSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","AGC protein kinase GEK subfamily","Tyrosine
 protein kinase SrcA","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily","AGC protein kinase GRK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase Dyrk2 subfamily"
,"TKL protein kinase STKR1","TKL protein kinase HH498 subfamily","STE protein kinase MST subfamily","CK1 protein kinase CK1-g","Atypical protein kinase ABC1-A subfamily","Other protein kinase Meta sub
family","TKL protein kinase TESK subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase PASK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases",Atypical,"Receptor kinases","STE
: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","Enzymatic bromodomain-containing proteins","AGC: Containin
g PKA",PKG,"PKC families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","1-phosphatidylinositol 4-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family
","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","STE7 family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","CAMK1 family","CLK family","TKL: Tyrosi
ne kinase-like","STE20 family","Mitogen-activated protein kinases (MAP kinases)","Bromodomain kinase (BRDK) family","Other protein kinases","Cyclin-dependent kinase (CDK) family","PIM family","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","STE11 family","Phosphatidylinositol-4-phosphate 3-kinase family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase C 
(PKC) family","RSK family","Death-associated kinase (DAPK) family","CAMK2 family","Myosin Light Chain Kinase (MLCK) family","Akt (Protein kinase B","PKB) family","RIO family","DMPK family","CAMK-uniqu
e family","Phosphorylase kinase (PHK) family","Protein kinase A (PKA) family","Protein kinase G (PKG) family","G protein-coupled receptor kinases (GRKs)","YANK family","Type I PIP kinases (1-phosphati
dylinositol-4-phosphate 5-kinase family)","ABC1 family","CASK family","NDR family","DCAMKL family","Dyrk1 subfamily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","PAKB subfamily","nmo subfamily","NinaC subfamily
","Casein kinase 2 (CK2) family","Receptor serine/threonine kinase (RSTK) family","CDK8 subfamily","KHS subfamily","RAF family","MKN subfamily","PEK family","Numb-associated kinase (NAK) family","HIPK
 subfamily","Polo-like kinase (PLK) family","NKF4 family","Mixed Lineage Kinase (MLK) family","STE20 subfamily","MSN subfamily","Eta subfamily","SLK subfamily","MARK subfamily","YSK subfamily","RSK su
bfamily","Leucine-rich repeat kinase (LRRK) family","NAK family","TAO subfamily","CDK4 subfamily","CDK7 subfamily","RIO2 subfamily","CHK1 subfamily","GEK subfamily","p70 subfamily","MSK subfamily","Op
sin/rhodopsin kinases","PAKA subfamily","Dyrk2 subfamily","MST subfamily","TTK family","Other PIKK family kinases","ABC1-B subfamily","Other-unique family","CAMKK family","Unc-51-like kinase (ULK) fam
ily","LIM domain kinase (LISK) family","MELK subfamily","p38 subfamily","NuaK subfamily","PASK subfamily","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ep
hrin receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Type I receptor serine
/threonine kinases","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Other PEK family kinases","MLK subfamily","TAK1 subfamily","Type VII RTK
s: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Janus kinase (
JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Csk family","HH498 subfamily","Type XVII RTKs: ROS receptors","Type XII RTKs: TIE family of angiopoietin receptors","Meta su
bfamily","TESK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Immune System","Vesicle-mediated transport","Cellular responses to external stimuli","
Programmed Cell Death",Hemostasis,"Neuronal System","Extracellular matrix organization","Metabolism of RNA","Muscle contraction","Cell-Cell communication","Circadian Clock",Mitotic,"Metabolism of lipi
ds","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Nervous system development","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Signaling by WNT","Intracellular signaling by second messengers","Signaling by TGFB family members","Signaling by NODAL","Cytokine Signaling in 
Immune system","Membrane Trafficking","Cellular responses to stress",Apoptosis,"Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","Signaling by Non-Receptor Tyros
ine Kinases","Non-integrin membrane-ECM interactions","Signaling by Rho GTPases","rRNA processing","Cardiac conduction","Metabolism of carbohydrates","MAPK family signaling cascades","MTOR signalling"
,"Signaling by Hippo","Signaling by Hedgehog","Cell junction organization","Mitotic G1 phase and G1/S transition","Phospholipid metabolism","Signaling by FGFR in disease","Generic Transcription Pathwa
y","Leishmania infection","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","Signaling by VEGF","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by NTR
Ks","HIV Infection","Beta-catenin independent WNT signaling","SARS-CoV Infections","PIP3 activates AKT signaling","Signaling by BMP","Signaling by NOTCH1 in Cancer","Signaling by FGFR","Regulation of 
signaling by NODAL","Signaling by Interleukins","Influenza Infection","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Cellular Senescence","Fcgamma receptor (FCGR) dependent phagocytos
is","Neutrophil degranulation","Regulation of lipid metabolism by PPARalpha","Apoptotic execution phase","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmissio
n","Caspase activation via extrinsic apoptotic signalling pathway","FLT3 signaling in disease","Signaling by PTK6","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","M Phase
","Clathrin-mediated endocytosis","RHO GTPase Effectors","rRNA processing in the nucleus and cytosol","Interferon Signaling","Ion homeostasis","Glycogen metabolism","MAPK1/MAPK3 signaling","mTORC1-med
iated signalling","Oncogenic MAPK signaling","Signaling by WNT in cancer","Cytosolic sensors of pathogen-associated DNA","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Cell-extracellul
ar matrix interactions","G0 and Early G1","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","EPH-Ephrin signalin
g","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Toll Like Receptor 2 (TLR2) Cascade","Drug
 resistance of KIT mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Signaling by ROBO receptors","Ca2+ pathway","Potential therapeutics for SARS","Negative regulation of the PI
3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","Signaling by FGFR4","Interleukin-1 family signaling","NS1 Mediated 
Effects on Host Pathways","Golgi Associated Vesicle Biogenesis","G2/M Transition","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Senescence","Role of phospholipids in phagocytosis","P
PARA activates gene expression","Apoptotic cleavage of cellular proteins","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by FGFR3 in disease","Cas
pase activation via Dependence Receptors in the absence of ligand","Signaling by FLT3 ITD and TKD mutants","RET signaling","PTK6 promotes HIF1A stabilization","Sphingolipid de novo biosynthesis","PTEN
 Regulation",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Interleukin-2 family signaling","Signaling by FGFR2 in disease","Semaphorin interactions","Mito
tic Metaphase and Anaphase","G1 Phase","HIV Life Cycle","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Major pathway of rRNA processing in the nucleolus and cytosol
","Antiviral mechanism by IFN-stimulated genes","Glycogen breakdown (glycogenolysis)","RAF/MAP kinase cascade","L1CAM interactions","G alpha (z) signalling events","Transcriptional Regulation by VENTX
","Signaling by RAS mutants","Signaling by AMER1 mutants","G alpha (i) signalling events","STING mediated induction of host immune responses","Interferon alpha/beta signaling","FCERI mediated Ca+2 mob
ilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Synthesis of PIPs at the p
lasma membrane","Regulation of TP53 Activity","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHB-mediated forward signaling","MyD88 cascade initiated on plasma membrane
","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Toll Like 
Receptor TLR6:TLR2 Cascade","Dasatinib-resistant KIT mutants","Signalling to ERKs","Signalling to ERK5","The role of Nef in HIV-1 replication and disease pathogenesis","Activation of RAC1",PI5P,"PP2A 
and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling",
"Negative regulation of FGFR4 signaling","Interleukin-1 signaling","Inhibition of PKR","Centrosome maturation","MyD88-independent TLR4 cascade","Activation of TRKA receptors","Imatinib-resistant PDGFR
 mutants","Post NMDA receptor activation events","Signaling by FGFR3 point mutants in cancer","STAT5 activation downstream of FLT3 ITD mutants","Regulation of PTEN stability and activity","Interleukin
 receptor SHC signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-15 signaling","FGFR2 mutant receptor activation","Sema4D in semaphorin signaling","Mitotic Anaphase","Cyclin D a
ssociated events in G1","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","ISG15 antiviral mechanism","Downstream signaling of activated FGFR4","RAS processing","Recycling pathway of
 L1","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Visual phototransduction","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","IR
F3-mediated induction of type I IFN","Regulation of IFNA signaling","Assembly and cell surface presentation of NMDA receptors","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Express
ion and Degradation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated IL10 synthesis","PI3K Cascade","MyD88:MAL(TIRAP) cascade initiated on pla
sma membrane","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","
Spry regulation of FGF signaling","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Ac
etylation","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FGFR3 mutant receptor a
ctivation","Nef and signal transduction","Activated point mutants of FGFR2","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Transcription of the HIV genome"
,"FRS-mediated FGFR4 signaling","The phototransduction cascade","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degrad
ation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","activated TAK1 m
ediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","PI5P Regulates TP53 Acetylation","RSK activation","Signaling by acti
vated point mutants of FGFR3","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and r
egulation of the phototransduction cascade","p38MAPK events","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Activation of the AP-1 family of transcription factors","Formatio
n of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PASK}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{PP242,1092351-67-1,1092351671,TORKinib,PP-242,"PP 242","Torkinib (PP242)","2-(4-amino-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1H-indol-5-ol","2(4amino1isopropyl1Hpyrazolo(3,4d)pyrimidin3yl)1Hin
dol5ol",UNII-H5669VNZ7V,UNIIH5669VNZ7V,H5669VNZ7V,CHEBI:90679,2-(4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo(3,2(4Amino1(Propan2Yl)1hPyrazolo(3,4-D)pyrimidin-3-Yl)-1h-Indol-5-O,4D)pyrimidin3Yl)1hIndol5O,T2414
,S2218,Torkinib}

> <pdid>
PD010820

> <targets>
{mTOR,Autophagy,Apoptosis,Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Apoptosis,Autophagy}

> <pubchem_cids>
{135565635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    6.3933   -1.1297    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16680

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Procarbazine hydrochloride

> <ctcr_id>
6590

> <supplier_cmpd_id>
T1488

> <smiles>
Cl.CNNCc1ccc(cc1)C(=O)NC(C)C

> <pd_targets>
{ALDH1A1,ALOX15,CYP1A2,CYP2C19,LMNA,MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 1A1","Cy
tochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Ethano
l oxidation","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Mitotic Anaphase","Biosynthes
is of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW111,"Procarbazine hydrochloride",366-70-1,366701,"PROCARBAZINE HCl",Matulane,Nathulane,Natunalar,"MIH hydrochloride","PCB hydrochloride","Procarbazine (Hydrochloride)","Ibenzmethyzine hydrochlor
ide",Natulan,NSC-77213,NSC77213,UNII-XH0NPH5ZX8,UNIIXH0NPH5ZX8,NCI-C01810,NCIC01810,N-isoprop,Nisoprop,T1488,77213,S1995,SAM001246564,Prestw-1112,"NSC 77213","Procarbazine HCl",CPD000469151}

> <pdid>
PD001685

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{9703,441273,74764326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3049   -1.6881    0.0000 O   0  0
   -9.5921   -3.9455    0.0000 C   0  0
  -10.8963   -3.2030    0.0000 C   0  0
  -12.1920   -3.9604    0.0000 C   0  0
  -13.4967   -3.2201    0.0000 C   0  0
  -14.7901   -3.9797    0.0000 C   0  0
  -14.7790   -5.4797    0.0000 C   0  0
  -13.4744   -6.2200    0.0000 C   0  0
  -12.1810   -5.4604    0.0000 C   0  0
  -16.0724   -6.2393    0.0000 O   0  0
  -16.0939   -3.2363    0.0000 O   0  0
  -16.1029   -1.7363    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -1.8528   -0.8870    0.0000 C   0  0  2  0  0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  1  0  0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
    2.1287   -1.3994    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    2.5536    2.4440    0.0000 C   0  0  2  0  0  0
    1.5204    3.5314    0.0000 C   0  0
    4.0126    2.7957    0.0000 C   0  0
    4.4384    4.2348    0.0000 C   0  0
    5.8975    4.5865    0.0000 C   0  0
    6.3233    6.0257    0.0000 C   0  0
    7.7816    6.3772    0.0000 C   0  0
    5.2901    7.1131    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 25 26  1  0
 27 26  1  1
 27 18  1  0
 27 28  1  0
 28 15  1  0
 28 29  1  0
 28 30  1  0
 23 31  1  0
 31 32  1  0
 33 32  1  1
 33 22  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 23 42  1  6
 22 43  1  1
 19 44  1  0
 44 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16681

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Gamma-Oryzanol

> <ctcr_id>
11237

> <supplier_cmpd_id>
T3606

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)OC)O[C@H]1CC[C@]23[C@@]4(CC[C@]5([C@]([C@@H]4CC[C@H]2C1(C)C)(CC[C@@H]5[C@H](C)CCC=C(C)C)C)C)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMMAORYZANO,gamma-Oryzanol,gammaOryzanol,"gamma Oryzanol","Cycloartenyl ferulate",Oliver,11042-64-1,11042641,HI-Z,HIZ,Gammariza,"Gamma oryzanol (JAN)",3-O-Ferulylcycloartenol,3OFerulylcycloartenol,UN
II-3PQR2YON9T,UNII3PQR2YON9T,"Cycloartenol ferulate",3PQR2YON9T,"Cycloartenol Trans-Ferulate","Cycloartenol TransFerulate","gamma Oryzanol (JAN)",T3606,Gamma-Oryzanol}

> <pdid>
PD014661

> <targets>
{"DNA methyltransferase (DNMT)"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{5282164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
  6 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16682

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
IPTG

> <ctcr_id>
11668

> <supplier_cmpd_id>
T4336

> <smiles>
CC(C)SC1C(C(C(C(O1)CO)O)O)O

> <pd_targets>
{LACZ}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IPTG (dioxane free)",Isopropyl-a-D-thiomannopyranoside,IsopropylaDthiomannopyranoside,"IPTG, Animal-Free, High Purity","IPTG, AnimalFree, High Purity",".beta.-D-Galactopyranoside, 1-methylethyl 1-th
io-",".beta.DGalactopyranoside, 1methylethyl 1thio",Maybridge3_000466,Maybridge3000466,Maybridge3-000466,"Maybridge3 000466",SCHEMBL12291669,SCHEMBL20341170,Isopropyl-b-D-thioglucopyranoside,Isopropyl
bDthioglucopyranoside,2-(hydroxymethyl)-6-prop,2(hydroxymethyl)6prop,T4336,IPTG}

> <pdid>
PD012500

> <targets>
{Others}

> <classes>
{DNA Damage/DNA Repair,Others}

> <pubchem_cids>
{552632}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16683

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Bobcat339 hydrochloride

> <ctcr_id>
12009

> <supplier_cmpd_id>
T5198

> <smiles>
Nc1nc(=O)n(cc1Cl)-c1cccc(c1)-c1ccccc1

> <pd_targets>
{TET1,TET2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","Epigenetic regulation of gene expression",TET1,2,"3 and TDG demethylate DNA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bobcat339,"Bobcat339 free base",2280037-51-4,2280037514,CHEMBL4457636,"1-((1,1'-Biphenyl)-3-yl)-4-amino-5-chloropyrimidin-2(1H)-one","1((1,1'Biphenyl)3yl)4amino5chloropyrimidin2(1H)one","2280037-51-4
 (free base)","2280037514 (free base)","Bobcat-339; Bobcat 339","Bobcat339; Bobcat 339",SCHEMBL22468460,BCP31159,EX-A2976,EXA2976,BDBM50508775,MFCD3264,T5198,"Bobcat339 hydrochloride"}

> <pdid>
PD102313

> <targets>
{TET1,TET2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{138319673}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 N   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16684

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
PI-103

> <ctcr_id>
3343

> <supplier_cmpd_id>
T6143

> <smiles>
Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2

> <pd_targets>
{CLK4,CDK7,PIP4K2C,JAK1,MYLK,PIK3CA,BRAF,DAPK2,PIK3CD,PIK3R1,RIOK2,PIK3CG,MTOR,PIK3CB,PRKDC,FLT3,TYK2,DYRK1B,PIM3,MAP3K19,PIK3C2B,DAPK3,PIK3C2G,LIMK2,RAF1,CDC42BPA,DAPK1,HIPK2,CSNK2A2,CLK3,DYRK2,PIK3C
2A,CHUK,CLK1,CLK2,CSNK2A1,PI4KB,HIPK3,HIPK1,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","Atypical protein kinase group","STE protein ki
nase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase CDK family","Tyrosine protein kinase JakA family","CAMK protein kinase MLCK fa
mily","TKL protein kinase RAF family","CAMK protein kinase DAPK family","Atypical protein kinase RIO family","Atypical protein kinase PIKK family","Tyrosine protein kinase PDGFR family","CMGC protein 
kinase DYRK family","CAMK protein kinase PIM family","STE protein kinase STE11 family","TKL protein kinase LISK family","AGC protein kinase DMPK family","Other protein kinase CK2 family","Other protei
n kinase IKK family","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase LI
MK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein
 kinases",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CLK family","Cyclin-dependent kinase (CDK) family","Type II PIP kinase
s (1-phosphatidylinositol-5-phosphate 4-kinase family)","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","TKL: Tyrosine kinase-li
ke","Death-associated kinase (DAPK) family","RIO family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",
"PIM family","STE20 family","Phosphatidylinositol-4-phosphate 3-kinase family","DMPK family","Other protein kinases","1-phosphatidylinositol 4-kinase family","CDK7 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","RAF family","RIO2 subfamily","FRAP subfamily","Other PIKK family kinases","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","STE20 subfamily","LIM domain kinase (LISK) family","GEK 
subfamily","HIPK subfamily","Casein kinase 2 (CK2) family","Dyrk2 subfamily","IKK family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","LIMK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Immune System","Signal Transduction","Programmed Cell Death","Metabolism of RNA",Metabolism,"Developmental Biology","Infectious disease","RNA Polymerase II 
Transcription","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinas
es",Apoptosis,"rRNA processing","Metabolism of lipids","Innate Immune System","Nervous system development","MAPK family signaling cascades","HIV Infection","Generic Transcription Pathway","Interferon 
Signaling","RHO GTPase Effectors","Signaling by FGFR in disease","Signaling by NTRKs","Caspase activation via extrinsic apoptotic signalling pathway","rRNA processing in the nucleus and cytosol","Phos
pholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA","Axon guidance","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","H
IV Life Cycle","Transcriptional Regulation by TP53","Antiviral mechanism by IFN-stimulated genes","RHO GTPases activate PAKs","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Caspase activ
ation via Dependence Receptors in the absence of ligand","Major pathway of rRNA processing in the nucleolus and cytosol","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin rec
eptor signalling cascade","STING mediated induction of host immune responses","Interferon alpha/beta signaling","Semaphorin interactions","RAF/MAP kinase cascade","Toll Like Receptor 4 (TLR4) Cascade"
,"Late Phase of HIV Life Cycle","Regulation of TP53 Activity","ISG15 antiviral mechanism","FGFR1 mutant receptor activation","Signalling to ERKs","Synthesis of PIPs at the plasma membrane","Interleuki
n receptor SHC signaling","IRS-mediated signalling","IRF3-mediated induction of type I IFN","Regulation of IFNA signaling","Synthesis of PIPs at the Golgi membrane","Sema4D in semaphorin signaling","N
egative regulation of MAPK pathway","Synthesis of PIPs at the early endosome membrane","MyD88-independent TLR4 cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylati
on","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","Regulation of TP53 Expression and Degradation","PI3K Cascade","Sema4D induced cell migration and growth-cone collap
se","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","HIV Transcription Elongation","PI5P Regulates TP53 Acet
ylation","ARMS-mediated activation","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex
 containing HIV-1 Tat"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{I10,PI-103,PI103,371935-74-9,371935749,"3-(4-morpholinopyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol","3(4morpholinopyrido(3',2':4,5)furo(3,2d)pyrimidin2yl)phenol","PI 103",UNII-YQX02F616F,UNIIYQ
X02F616F,"Phenol, 3-(4-(4-morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-","Phenol, 3(4(4morpholinyl)pyrido(3',2':4,5)furo(3,2d)pyrimidin2yl)",PIK-103,PIK103,YQX02F616F,CHEBI:90524,3-(4-(4-Mo
rpholinyl)pyri,3(4(4Morpholinyl)pyri,T6143,"EMD 528100","Se S1038",528100}

> <pdid>
PD003364

> <targets>
{PI3K,MTOR,"DNA PK","PI3K CLASS I"}

> <classes>
{}

> <pubchem_cids>
{9884685}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 19 23  1  0
 23 14  1  0
 23 24  2  0
 24  9  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16685

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Sparfloxacin

> <ctcr_id>
2728

> <supplier_cmpd_id>
T1095

> <smiles>
C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O

> <pd_targets>
{MAPK1,KCNH2,POLB,CACNA1C,CACNA1D,CACNA1F,CACNA1S,GYRA,GYRB,PARC,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Isomerase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","CMGC protein kinase group","Voltage-gated potassium channel","
CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","DNA topoisomerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","Mitogen-activated protein kinases
 (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Muscle contraction","DNA Repair","Cell Cycle","Innate Immune System","Cardiac conduction","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","Phase 3 - rapid repolarisation
","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G
0 and Early G1","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Transcription of E2F targets under negative control by DREAM complex","MAP kinase activat
ion","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW134,sparfloxacin,110871-86-8,110871868,Zagam,AT-4140,AT4140,CI-978,CI978,Spara,"CI 978",SPFX,PD-131501,PD131501,"AT 4140","PD 131501",UNII-Q90AGA787L,UNIIQ90AGA787L,CHEBI:9212,MFCD00869619,Q90AG
A787L,Esparfloxacino,Sparfloxacine,Sparfloxacinum,111542-93-9,111542939,DSSTox_CID_3590,DSSToxCID3590,DSSTox-CID-3590,"DSSTox CID 3590",DSSTox_RID_77097,DSSToxRID77097,DSSTox-RID-77097,"DSSTox RID 770
97",DSSTo,T1095,Prestw-1343,Sparfloxacin}

> <pdid>
PD001677

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60464,6956367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 S   0  0
    0.2421   -6.9365    0.0000 O   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2960  -10.5955    0.0000 C   0  0
   -2.2976  -11.7121    0.0000 C   0  0
   -3.7654  -11.4030    0.0000 C   0  0
   -4.2316   -9.9773    0.0000 C   0  0
   -3.2300   -8.8607    0.0000 C   0  0
   -3.6962   -7.4350    0.0000 C   0  0
   -1.8341  -13.1396    0.0000 N   0  3
   -0.3668  -13.4513    0.0000 O   0  5
   -2.8373  -14.2548    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14  5  1  0
 14  8  1  0
  2 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  2  0
M  CHG  2  25   1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16686

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
PIK75

> <ctcr_id>
5272

> <supplier_cmpd_id>
T2667

> <smiles>
CN(N=Cc1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O

> <pd_targets>
{PIK3CA,PIK3CD,CDK7,CDK9,PIK3CB,PIK3C2B,FLT3,CDK2,PIK3CG,GSK3B,PRKDC,CCNT1}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","Atypical protein kinase group","CMGC protein kinase CDK family","Tyrosine protein kinase PDGFR family
","CMGC protein kinase GSK family","Atypical protein kinase PIKK family","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",Atypical,Phosphatidylinositol-4,"5-bisphosp
hate 3-kinase family","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","TK: Tyrosine kinase","Glycogen synthase kinase (GSK) family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","CDK7 subfamily","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","GSK subfamily","Other PIKK family kinases","Type III RTKs: PDGFR",CSFR,Kit,
"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Im
mune system","Infectious disease","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","Signaling by FGFR in disease","Signaling by 
Interleukins","HIV Infection","Signaling by Insulin receptor","Phospholipid metabolism","Generic Transcription Pathway","SARS-CoV Infections","Cytosolic sensors of pathogen-associated DNA","Signaling 
by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","HIV Life Cycle","Insulin receptor signalling cascade","PI Metabolism","Transcriptional Regulation by TP53","SARS-CoV-1 Infectio
n","STING mediated induction of host immune responses","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Late Phase of HIV Life Cycle","IRS-mediated signalling","Synthesis of PI
Ps at the plasma membrane","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","IRF3-mediated induction of type I IFN","Signaling by cytosolic FGFR1 fusion mutants","Transc
ription of the HIV genome","PI3K Cascade","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","HIV Transcription Elongation","Regulation of TP53 Degradation","Tat-me
diated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC}

> <broad_moa>
{"DNA protein kinase inhibitor","PI3K inhibitor"}

> <synonyms>
{372196-67-3,372196673,PIK-75,PIK75,"PIK-75 (hydrochloride)","PIK75 (hydrochloride)",HMS3244E07,HMS3244E08,HMS3244F07,ZINC33971596,AKOS026750590,NCGC00346500-01,NCGC0034650001,Q27166591,SY-PIK-75,"PIK
 75"}

> <pdid>
PD016738

> <targets>
{PIK75,"PI3K ALPHA",alpha,PIK3}

> <classes>
{}

> <pubchem_cids>
{56965896}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.2311   -8.1322    0.0000 O   0  0
    7.6035   -7.0719    0.0000 N   0  0
    8.2168   -8.4417    0.0000 C   0  0  1  0  0  0
    9.7096   -8.5964    0.0000 C   0  0
   10.3229   -9.9662    0.0000 C   0  0
   11.8157  -10.1210    0.0000 C   0  0
   12.6952   -8.9059    0.0000 O   0  0
   12.4286  -11.4900    0.0000 O   0  0
    7.3392   -9.6593    0.0000 C   0  0
    5.8469   -9.5077    0.0000 O   0  0
    7.9537  -11.0276    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
 14 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16687

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Raltitrexed

> <ctcr_id>
1323

> <supplier_cmpd_id>
T6632

> <smiles>
CN(Cc1ccc2N=C(C)NC(=O)c2c1)c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{TYMS,THYA,DHFR,DFRA17,FOLR2,SLC19A1,FOLR1,SLC46A1,FPGS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Transferase,Oxidoreductase,"Electrochemical transporter",Ligase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of fol
ate transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins",Mitotic,"Metabolism of vitamins and cofactors","Post-translational protein modification","Mitotic G1 phase and G1/S transition","Metabolism of water-s
oluble vitamins and cofactors","Asparagine N-linked glycosylation","G1/S Transition","Metabolism of folate and pterines","Transport to the Golgi and subsequent modification","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RALTITREXED,S1192,Raltitrexed,CPD000469217,T6632,SAM001246796}

> <pdid>
PD002892

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{104758}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.1828   -6.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
 18  6  1  0
  4 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16688

> <plate>
PLATE 001

> <well>
H12

> <supplier_cmpd_name>
Madrasin

> <ctcr_id>
11611

> <supplier_cmpd_id>
T3628

> <smiles>
O=c1[nH]c(Nc2nc(C)c3ccc(OC)cc3n2)nc(C)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Madrasin,374913-63-0,374913630,SMR000135614,MLS000530636,CHEMBL1523019,Oprea1_005944,Oprea1005944,Oprea1-005944,"Oprea1 005944",Oprea1_681074,Oprea1681074,Oprea1-681074,"Oprea1 681074",cid_816255,cid
816255,cid-816255,"cid 816255","Madrasin, >=98 (HPLC)",SCHEMBL19385517,BDBM67840,CHEBI:114316,HMS2406F03,BCP17484,EX-A2400,EXA2400,ZINC8838164,BDBM50235041,CCG-18454,CCG18454,STK061808,STK565742,T3628
}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"Cell Cycle/DNA Damage"}

> <pubchem_cids>
{135444382}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 P   0  0
    5.1873   -7.5109    0.0000 O   0  0
    6.4897   -5.2632    0.0000 O   0  0
    6.4873   -6.7630    0.0000 O   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16689

> <plate>
PLATE 001

> <well>
H13

> <supplier_cmpd_name>
Cidofovir

> <ctcr_id>
11251

> <supplier_cmpd_id>
T6244

> <smiles>
C(P(=O)(O)O)O[C@@H](Cn1c(=O)nc(cc1)N)CO

> <pd_targets>
{SLC22A6,UL54}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Cidofovir,113852-37-2,113852372,Vistide,HPMPC,"Cidofovir anhydrous",(S)-HPMPC,(S)HPMPC,Cidofovirum,GS-504,GS504,"Cidofovir (Vistide)","Cidofovir hydrate",(S)-1-(3-Hydroxy-2-phosphonomethoxypropyl)cyt
osine,(S)1(3Hydroxy2phosphonomethoxypropyl)cytosine,CDV,UNII-768M1V522C,UNII768M1V522C,GS-0504,GS0504,(S)-1-(3-hydroxy-2-(phosphonylmethoxy,(S)1(3hydroxy2(phosphonylmethoxy,T6244}

> <pdid>
PD010222

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{60613}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 Cl  0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 N   0  0
    1.2990   -0.7500    0.0000 P   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16690

> <plate>
PLATE 001

> <well>
H14

> <supplier_cmpd_name>
Ifosfamide

> <ctcr_id>
6550

> <supplier_cmpd_id>
T1055

> <smiles>
ClCCN[P]1(=O)OCCCN1CCCl

> <pd_targets>
{KMT2A,MEN1,LMNA,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,Hydrolase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP3A4,CYP3A5,CYP3A7,PTGS1}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{ifosfamide,Isophosphamide,3778-73-2,3778732,Iphosphamide,Isofosfamide,Ifosfamid,Mitoxana,Ifex,Iphosphamid,Isoendoxan,Naxamide,I-Phosphamide,IPhosphamide,Holoxan,Cyfos,Ifsofamide,"Holoxan 1000","ASTA 
Z 4942",Ifosfamida,Ifosfamidum,"MJF 9325",isosfamide,NCI-C01638,NCIC01638,MJ,T1055,109724,S1302,1505480,Prestw-833,"NSC 109724",Ifosfamide,IFOSFAMIDE}

> <pdid>
PD000385

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3690}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.9095    2.9665    0.0000 C   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.0114    1.7529    0.0000 S   0  0
   -5.0116    4.4923    0.0000 C   0  0
   -4.1299    5.7059    0.0000 C   0  0
   -2.6381    5.5491    0.0000 C   0  0
   -2.0280    4.1788    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4892   -5.2578    0.0000 C   0  0
   -7.7857   -6.0124    0.0000 C   0  0
   -7.7805   -7.5124    0.0000 N   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 N   0  0
   -6.4736   -9.7579    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8538    0.6657    0.0000 C   0  0
    5.2865    1.1101    0.0000 C   0  0
    5.8323    2.5073    0.0000 N   0  0
    5.0802    3.8052    0.0000 C   0  0
    3.5966    4.0264    0.0000 C   0  0
    2.4986    3.0044    0.0000 C   0  0
    7.3279    2.6218    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 33 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16691

> <plate>
PLATE 001

> <well>
H15

> <supplier_cmpd_name>
CX5461

> <ctcr_id>
11568

> <supplier_cmpd_id>
T2100

> <smiles>
c1c(nc2c(c1)c(=O)c(c1n2c2c(s1)cccc2)C(=O)NCc1cnc(cn1)C)N1CCN(CCC1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{CX-5461,CX5461,1138549-36-6,1138549366,"CX 5461",UNII-3R4C5YLB9I,UNII3R4C5YLB9I,3R4C5YLB9I,C27H27N7O2S,cc-1,cc1,CHEMBL4303309,SCHEMBL12254622,CHEBI:95090,DTXSID20150591,SYN3031,CHEBI:156287,HMS3426K1
5,AOB87721,BCP02547,EX-A1303,EXA1303,ABP000959,NSC782164,s2684,AKOS026750351,ZINC100015,T2100}

> <pdid>
PD012876

> <targets>
{"Pol I-driven transcription of rRNA"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25257557}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2801   -8.2467    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8779   -8.2549    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
 20 22  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16692

> <plate>
PLATE 001

> <well>
H16

> <supplier_cmpd_name>
Neobavaisoflavone

> <ctcr_id>
12010

> <supplier_cmpd_id>
T6S0139

> <smiles>
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27135233,"7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone","7,4'dihydroxy3'(3methylbuten2yl)isoflavone",Neobavaisoflavone,41060-15-5,41060155,3'-Prenyldaidzein,3'Prenyldaidzein,CHEBI:66614,7-hydro
xy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one,7hydroxy3(4hydroxy3(3methylbut2enyl)phenyl)chromen4one,eobavaisoflavoe,7-hydroxy-3-(4-hydroxy-3-(3-methyl,7hydroxy3(4hydroxy3(3methyl,T6S0139
}

> <pdid>
PD044256

> <targets>
{"DNA polymerase"}

> <classes>
{"DNA Damage/DNA Repair",Immunology/Inflammation}

> <pubchem_cids>
{5320053}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.5025    0.7576    0.0000 C   0  0
    5.2048    1.5099    0.0000 O   0  0
    7.8026    1.5057    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 13  1  0
 23 17  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 15 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16693

> <plate>
PLATE 001

> <well>
H17

> <supplier_cmpd_name>
AZD6482

> <ctcr_id>
1683

> <supplier_cmpd_id>
T6087

> <smiles>
CC(Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CD,PIK3CA,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Cytokine Signaling in Immune system","Diseases of signal transduction by grow
th factor receptors and second messengers","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Interleukins","Signaling by FGFR in disease","Insulin receptor signalling cascade","P
I Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signalin
g","FGFR1 mutant receptor activation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{663620-70-0,663620700,"(Rac)-AZD 6482","(Rac)AZD 6482",(Rac)-KIN-193,(Rac)KIN193,AZD-6482,AZD6482,SCHEMBL825695,CHEMBL2133638,HMS3265K07,HMS3265K08,HMS3265L07,HMS3265L08,HMS3654B12,HMS3750G11,BCP0226
3,CS-M0111,CSM0111,AKOS032947289,4-dodecylbenzyltrimethylammoniumchloride,4dodecylbenzyltrimethylammoniumchloride,NCGC00389715-01,NCGC0038971501,CS-14179,CS14179,DA-,DA,T6087,S1462}

> <pdid>
PD003410

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10364098}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 O   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -4.8190    4.6599    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20  9  1  0
 20 21  2  0
 12 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16694

> <plate>
PLATE 001

> <well>
H18

> <supplier_cmpd_name>
RI-1

> <ctcr_id>
7927

> <supplier_cmpd_id>
T2276

> <smiles>
Clc1ccc(cc1Cl)N2C(=O)C(=C(N3CCOCC3)C2=O)Cl

> <pd_targets>
{RAD1,REP,BCL2A1,RAD51}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Homology Directed Repair","SARS-CoV Infections","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA
)","SARS-CoV-2 Infection","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-2 gen
ome","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RAD51}

> <broad_moa>
{}

> <synonyms>
{I,RI-1,RI1,415713-60-9,415713609,"3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione","3Chloro1(3,4dichlorophenyl)4morpholino1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-(4-mo
rpholinyl)-1H-pyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4(4morpholinyl)1Hpyrrole2,5dione","3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione","3chloro1(3,4dichlorophenyl)4morpholi
n4ylpyrrole2,5dione","RAD51 inhibitor 1",RAD,T2276,S8077}

> <pdid>
PD010459

> <targets>
{RAD51}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{1074953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    7.4223   -2.8043    0.0000 O   0  0
    6.4202   -1.6882    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    6.3495    2.2805    0.0000 N   0  0
    7.8167    2.5927    0.0000 C   0  0
    8.2800    4.0194    0.0000 C   0  0
    7.2761    5.1339    0.0000 O   0  0
    5.8089    4.8218    0.0000 C   0  0
    5.3456    3.3952    0.0000 C   0  0
    4.4160    0.5441    0.0000 O   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.9525   -1.9980    0.0000 C   0  0
    4.2013   -3.2954    0.0000 S   0  0
    2.7345   -2.9814    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16695

> <plate>
PLATE 001

> <well>
H19

> <supplier_cmpd_name>
SF2523

> <ctcr_id>
11630

> <supplier_cmpd_id>
T3986

> <smiles>
O=c1cc(N2CCOCC2)oc2c1scc2c1ccc2OCCOc2c1

> <pd_targets>
{PIK3CA,PIK3CD,PIK3R1,PIM1,PIK3CG,PIK3R2,MTOR,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CAMK protein kinase group","Atypical protein kinase group","CAMK protein kinase PIM family","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases","Phosphatidylinositol kinases","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,Phosphatidylinosit
ol-4,"5-bisphosphate 3-kinase family","PIM family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Im
mune system","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by Interleukins","FLT3 signaling in disease","P
hospholipid metabolism","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FLT3 ITD and TK
D mutants","PI Metabolism","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","STAT5 activation downstre
am of FLT3 ITD mutants","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of T
P53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SF2523,1174428-47-7,1174428477,SF-2523,CHEMBL2322228,SCHEMBL2850172,"SF2523 pound>>SF 2523",BCP25252,EX-A1381,EXA1381,BDBM50427453,NSC791024,s8589,AKOS032960486,ZINC101661736,CCG-268310,CCG268310,CS-
6474,CS6474,NSC-791024,SB18840,SF2523?,AC-31531,AC31531,BS-14591,BS14591,HY-101146,HY101146,82V,T3986}

> <pdid>
PD060806

> <targets>
{PI3K,DNA-PK,"Epigenetic Reader Domain",mTOR,BRD4,PI3K¦Á,PI3K¦Ã}

> <classes>
{"DNA Damage/DNA Repair",Chromatin/Epigenetic,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{44180156}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   10.1000   -1.1221    0.0000 N   0  0
    7.6000   -1.1221    0.0000 N   0  0
    5.1000   -1.1221    0.0000 Pt  0  2
    1.2999   -3.3035    0.0000 O   0  5
    1.3000   -1.8035    0.0000 C   0  0
    2.5993   -1.0540    0.0000 O   0  0
    0.0000   -1.0607    0.0000 C   0  0
    1.0607    0.0000    0.0000 C   0  0
    0.0000    1.0607    0.0000 C   0  0
   -1.0607    0.0000    0.0000 C   0  0
   -1.3001   -1.8040    0.0000 C   0  0
   -2.5989   -1.0535    0.0000 O   0  5
   -1.3012   -3.3040    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  3   3   2   4  -1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16696

> <plate>
PLATE 001

> <well>
H20

> <supplier_cmpd_name>
Carboplatin

> <ctcr_id>
1428

> <supplier_cmpd_id>
T1058

> <smiles>
N.N.[Pt++].[O-]C(=O)C1(CCC1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Paraplatin,UNII-BG3F62OND5,UNIIBG3F62OND5,BG3F62OND5,"cis-Diammine(1,1-cyclobutanedicarboxylato) platinum","cisDiammine(1,1cyclobutanedicarboxylato) platinum","platinum, diammine (1,1-cyclobutane-dic
arboxylato(2-)-0,0')-,(SP-4-2)","platinum, diammine (1,1cyclobutanedicarboxylato(2)0,0'),(SP42)","cis-Diamine(1,1-cyclobutanedicarboxylato)platinum(II)","cisDiamine(1,1cyclobutanedicarboxylato)platinu
m(II)",AMY33401,s1215,CCG-2683,CCG2683,T1058,S1215,1502106,Carboplatin,carboplatin,CARBOPLATIN}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{antineoplastic,convulsant,"DNA Damage"}

> <pubchem_cids>
{10339178}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 N   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 S   0  0
    7.7409    4.0939    0.0000 C   0  0
    8.7075    5.2344    0.0000 C   0  0
   10.1833    4.9658    0.0000 C   0  0
   10.6885    3.5535    0.0000 C   0  0
    9.7181    2.4097    0.0000 C   0  0
    8.2423    2.6783    0.0000 C   0  0
    6.1088    6.9208    0.0000 C   0  0
    5.3227    8.1925    0.0000 C   0  0
    6.0342    9.5130    0.0000 C   0  0
    7.5336    9.5571    0.0000 C   0  0
    8.3214    8.2807    0.0000 C   0  0
    7.6100    6.9602    0.0000 C   0  0
    8.2450   10.8777    0.0000 O   0  0
    5.2463   10.7894    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16697

> <plate>
PLATE 001

> <well>
H21

> <supplier_cmpd_name>
COH29

> <ctcr_id>
11606

> <supplier_cmpd_id>
T3157

> <smiles>
c1c(ccc(c1O)O)C(=O)Nc1nc(c(s1)c1ccccc1)c1cc(c(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{COH29,1190932-38-7,1190932387,COH-29,"Rnr inhibitor COH29",UNII-07802BU06S,UNII07802BU06S,07802BU06S,"N-(4-(3,4-dihydroxyphenyl)-5-phenylthiazol-2-yl)-3,4-dihydroxybenzamide","N(4(3,4dihydroxyphenyl)
5phenylthiazol2yl)3,4dihydroxybenzamide",CHEMBL4297421,SCHEMBL10036527,"COH 29; COH-29","COH 29; COH29",BCP29969,EX-A2608,EXA2608,CS-6153,CS6153,SB17258,AK685518,BS-14458,BS14458,H,T3157}

> <pdid>
PD065398

> <targets>
{RNR( KB cell),DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44253415}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -3.9002   -5.2505    0.0000 C   0  0
   -5.2005   -5.9984    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16698

> <plate>
PLATE 001

> <well>
H22

> <supplier_cmpd_name>
5-methoxyflavone

> <ctcr_id>
12011

> <supplier_cmpd_id>
T3343

> <smiles>
COc1cccc2c1c(=O)cc(o2)c1ccccc1

> <pd_targets>
{KDM4E,RORC,ALDH1A1,TP53,MAPT,HPGD,CYP3A4,HSD17B10,AR}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Eraser,"Nuclear receptor",Oxidoreductase,"Cytochrome P450","Lysine demethylase","Nuclear hormone receptor subfamily 1","
Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfam
ily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases","CYP3 family","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","RNA Polymerase II Transcription","Biological oxidations","Cell Cycle Checkpoints","Transmission across Chemical Synapses",
"Metabolism of lipids","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Neurotransmitter receptors 
and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX3","Ethanol oxidation","p53-
Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","RUNX3 Regulates Immune Response a
nd Cell Migration","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","RUNX2 regulates bone development","Sta
bilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYFLAVON,5-Methoxyflavone,5Methoxyflavone,42079-78-7,42079787,5-methoxy-2-phenylchromen-4-one,5methoxy2phenylchromen4one,5-methoxy-2-phenyl-4h-chromen-4-one,5methoxy2phenyl4hchromen4one,MFCD0001
6942,CHEMBL16685,ST069360,5-Methoxy-2-phenyl-4-benzopyrone,5Methoxy2phenyl4benzopyrone,"4H-1-Benzopyran-4-one, 5-methoxy-2-phenyl-","4H1Benzopyran4one, 5methoxy2phenyl",5-Methoxy-2-phenyl-chromen-4-o,
5Methoxy2phenylchromen4o,T3343,5-methoxyflavone}

> <pdid>
PD056554

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{94525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   14.2969   -2.2679    0.0000 C   0  0
   12.9965   -3.0156    0.0000 C   0  0
   11.6976   -2.2637    0.0000 N   0  0
   11.6967   -0.7629    0.0000 C   0  0
   10.3977   -0.0128    0.0000 C   0  0
   10.3966   -3.0118    0.0000 C   0  0
    9.0977   -2.2599    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9021    0.7477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16699

> <plate>
PLATE 001

> <well>
I3

> <supplier_cmpd_name>
Oxybutynin hydrochloride

> <ctcr_id>
4547

> <supplier_cmpd_id>
T1049

> <smiles>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,PMP22,NPSR1,RECQL,CHRM1,GPM3,CHRM2,CHRM5,CHRM4,ABCB11,CHRM3,DRD3,SLC6A3,SLC6A2,SIGMAR1,CYP2C19,HTR2B,CACNA1C,NFKB1,CYP3A4,CYP2C9,CYP1A2,THPO,CYP2D6,PKM,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein","Membrane receptor",Enzyme,Transporter,"Ion channel","Other cytosolic protein",Reader,"Family A G protein-coupled receptor","Primary active transporter",
"Electrochemical transporter","Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","ATP-binding cassette","SLC superfa
mily of solute carriers","Cytochrome P450 family 2","Voltage-gated calcium channel","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","Short peptide receptor (family A GPCR)",
"Monoamine receptor","ABCB subfamily","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Volta
ge-gated potassium channel","Neuropeptide receptor","Acetylcholine receptor","Dopamine receptor","Cytochrome P450 2C19","Serotonin receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P45
0 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"Ion channels","G protein-coupled receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Sigma receptors","C
ytochrome P450","Voltage-gated ion channels","2.7.1.40 Pyruvate kinases","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","ABCB subfamily","Dopamine receptors","SLC6 neurotransmitter t
ransporter family","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","Voltage-gated calcium channels","CYP3 family","CYP1 family","Potassium channels","Monoamine transporter subf
amily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Signal Transduction",Metabolism,"Immune System",Hemostasis,"Muscle contraction","Nervous system development","Infectious disease","Signaling by GPCR","Metabolism of l
ipids","Disorders of transmembrane transporters","Biological oxidations","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Cardiac 
conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","GPCR ligand binding","Metabolism of steroids","SLC transporter disorders","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","Axon guidance","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Glucose metabol
ism","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dyston
ia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","I
nterleukin-1 family signaling","Biosynthesis of DHA-derived SPMs",Glycolysis,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile ac
ids and bile salts",Xenobiotics,"NCAM1 interactions","Interleukin-1 signaling","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"
,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors","CYP2E1 reactions","Serotonin receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of mare
sin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Oxybutynin (USAN:INN:BAN)",oxybutynin,5633-20-5,5633205,Ditropan,Oxytrol,Oxibutyninum,Oxybutyninum,Oxybutynine,Oxibutinina,"Oxybutynine (INN-French)","Oxybutynine (INNFrench)","Oxybutyninum (INN-Lat
in)","Oxybutyninum (INNLatin)",Oxybutinin,"Oxibutinina (INN-Spanish)","Oxibutinina (INNSpanish)",(RS)-oxybutynin,(RS)oxybutynin,4-Diethylamino-2-b,4Diethylamino2b,T1049L,T1049,S1754,Oxybutynin,"Oxybut
ynin hydrochloride"}

> <pdid>
PD009572

> <targets>
{Others,AChR}

> <classes>
{}

> <pubchem_cids>
{4634}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
   12.0827   -1.5276    0.0000 Br  0  5
    9.5953    1.1799    0.0000 C   0  0
    8.1015    1.0434    0.0000 N   0  3
    7.2002    2.2424    0.0000 C   0  0
    8.8534   -0.2546    0.0000 C   0  0
    7.8513   -1.3707    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.6348    0.7294    0.0000 C   0  0
    5.1988   -1.5012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5993   -0.0004    0.0000 O   0  0
    2.5983   -3.0012    0.0000 C   0  0
    3.8116   -3.8613    0.0000 C   0  0
    3.3476   -5.2877    0.0000 C   0  0
    1.8476   -5.2872    0.0000 C   0  0
    1.3845   -3.8605    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16700

> <plate>
PLATE 001

> <well>
I4

> <supplier_cmpd_name>
Glycopyrrolate

> <ctcr_id>
976

> <supplier_cmpd_id>
T2387

> <smiles>
[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3

> <pd_targets>
{CHRM5,CHRM1,CHRM4,CHRM3,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"RESTW 74",GLYCOPYRROLATE,596-51-0,596510,"596 51 0","glycopyrronium bromide","Glycopyrrolate bromide",Robinul,Gastrodyn,Asecryl,Nodapton,Tarodyl,Tarodyn,Copyrrolate,Cuvposa,"Glycopyrronii bromidum",
AHR-504,AHR504,"AHR 504","Bromuro de glicopirronio","Bromure de glycopyrronium",NVA-237,NVA237,"NVA 237",Rob,T2387,SAM002589987,SAM001246629,Prestw-746,Glycopyrrolate,CPD000469282}

> <pdid>
PD009604

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11693,521843}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16701

> <plate>
PLATE 001

> <well>
I5

> <supplier_cmpd_name>
Tropicamide

> <ctcr_id>
1400

> <supplier_cmpd_id>
T1281

> <smiles>
CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2

> <pd_targets>
{CHRM5,MAPT,BLM,CHRM4,CHRM2,CHRM3,NFO,CYP2C19,CYP2C9,CHRM1,TSHR,HSD17B10,CYP3A4,NFKB1,CYP1A2,LEF,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Oxidoreductase,Protease,"Small molecule receptor (family
 A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease","Monoamine receptor","Cytochrome P450 family 2C","Glyco
hormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease MAE clan","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","CYP3 family","CYP1 f
amily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","DNA Repair",Metabolism,Disease,"Immune System","Cell Cycle","Signaling by GPCR","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biol
ogical oxidations","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system",Mitotic,"GPCR ligand binding","Neurotransmitter recepto
rs and postsynaptic signal transmission","Homology Directed Repair","Phase I - Functionalization of compounds","Leishmania infection","Branched-chain amino acid catabolism","Biosynthesis of specialize
d proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","M Phase","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic ev
ents","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derive
d SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Post NMDA receptor activation events","HDR through H
omologous Recombination (HRR)",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Interleukin-1 signaling","Mitotic Anaphase","Muscarinic acet
ylcholine receptors","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis o
f maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous
 DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{1508-75-4,1508754,Mydriacyl,Mydriaticum,N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide,Nethyl3hydroxy2phenylN(pyridin4ylmethyl)propanamide,Tropicamidum,"Ro 1-7683","Ro 17683",N-Ethyl-2-
phenyl-N-(4-pyridylmethyl)hydracrylamide,NEthyl2phenylN(4pyridylmethyl)hydracrylamide,Mydriafair,Tropicacyl,"Minims tropicamide",Bistropamide,Epitro,T1281,S1913,SAM002564235,1500599,Prestw-228,Tropica
mide,CPD000058523,TROPICAMIDE}

> <pdid>
PD002097

> <targets>
{AChR}

> <classes>
{"anticholinergic (opthalmic)","Neuronal Signaling"}

> <pubchem_cids>
{5593}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16702

> <plate>
PLATE 001

> <well>
I6

> <supplier_cmpd_name>
Theophylline monohydrate

> <ctcr_id>
1174

> <supplier_cmpd_id>
T1083L

> <smiles>
O.CN1C(=O)N(C)c2nc[nH]c2C1=O

> <pd_targets>
{LEF,RORC,MAPT,CYP1A2,LMNA,ADORA3,ADORA1,PDE1A,PDE1B,PDE3B,ADORA2A,ADORA2B,HIF1A,ALPL,PIK3CD,PDE4A,PDE4B,PDE4C,PDE4D,P2RY2,FFP,TMIGD3,PDE3A,HDAC2,PDE5A,BLM}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator",Protease,"Nuclear receptor","Cytochrome P450","Family
 A G protein-coupled receptor",Phosphodiesterase,Phosphatase,Transferase,Eraser,"Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Small molecule receptor (family A 
GPCR)","Phosphodiesterase 1","Phosphodiesterase 3","Phosphodiesterase 4","Histone deacetylase","Phosphodiesterase 5","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochr
ome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 1A","Phosphodiesterase 1B","Phosphodiesterase 3B","Phosphodiesterase 4A","Phosphodiesterase 3A","HDAC class I","Phosph
odiesterase 4B","Phosphodiesterase 5A","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Adenosine receptor","Purine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1F. Retinoi
c acid-related orphans","CYP1 family","Adenosine receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Lipid modifying kinases","P2Y receptors","3.5.1.- Histone deacetylases (HDACs)",Phospha
tidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Metabolism of proteins","Immune System",Hemostasis,
"DNA Repair","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"Signaling by GPCR","Intracellular signaling by second messe
ngers","Cellular responses to stress","Post-translational protein modification","Cytokine Signaling in Immune system","Platelet homeostasis","DNA Double-Strand Break Repair","Uptake and actions of bac
terial toxins","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania 
infection","DAG and IP3 signaling","Cellular response to hypoxia","Post-translational modification: synthesis of GPI-anchored proteins","Signaling by Interleukins","GPCR downstream signalling","Nitric
 oxide stimulates guanylate cyclase","Homology Directed Repair","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Cy
tochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","CaM pathway","Oxygen-dependent proline hy
droxylation of Hypoxia-inducible Factor Alpha",Interleukin-3,"Interleukin-5 and GM-CSF signaling","G alpha (s) signalling events","G alpha (i) signalling events","Transcriptional Regulation by TP53","
cGMP effects","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events",Xenobiotics,"Mit
otic Anaphase","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Calmodulin induced events","Interleukin receptor SHC signaling","Opioid Si
gnalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nucle
ar Envelope (NE) Reassembly","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Cam-PDE 1 activation","P2Y receptors","DARPP-32 events","Regulation of TP53 Activity th
rough Acetylation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"Theophylline monohydrate",5967-84-0,5967840,"1,3-Dimethylxanthine monohydrate","1,3Dimethylxanthine monohydrate",Aquaphyllin,Elixomin,Theolixir,Theophyl,Dimethylxanthine,"Elixophyllin SR",Theophylli
ne-SR,TheophyllineSR,Somophyllin-CRT,SomophyllinCRT,"Aerolate SR",Theolair-SR,TheolairSR,Theophyl-SR,TheophylSR,Uni-Dur,UniDur,The,T1083L,T1083,Prestw-873,Theophylline}

> <pdid>
PD001734

> <targets>
{Adenosine Receptor,Autophagy,Endogenous Metabolite,Phosphodiesterase (PDE)}

> <classes>
{Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91268}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    1.8159    3.2372    0.0000 C   0  0
    1.3960    1.7972    0.0000 C   0  0
    0.0000    1.3479    0.0000 O   0  0
    0.0160   -0.1765    0.0000 C   0  0  1  0  0  0
    0.0160   -1.7169    0.0000 C   0  0
   -1.3158   -2.4871    0.0000 N   0  0
   -2.6797   -1.7169    0.0000 C   0  0
   -2.6636   -0.1765    0.0000 C   0  0
   -1.3158    0.5777    0.0000 C   0  0
   -2.1020   -0.4814    0.0000 C   0  0
   -0.7060   -1.3960    0.0000 C   0  0
    1.4923   -0.5937    0.0000 C   0  0
    2.3267    0.6739    0.0000 S   0  0
   17.3330    0.3754    0.0000 O   0  0
   14.8330    0.3754    0.0000 Cl  0  0
    9.3223    3.2372    0.0000 C   0  0
    8.9024    1.7972    0.0000 C   0  0
    7.5064    1.3479    0.0000 O   0  0
    7.5224   -0.1765    0.0000 C   0  0  1  0  0  0
    7.5224   -1.7169    0.0000 C   0  0
    6.1906   -2.4871    0.0000 N   0  0
    4.8267   -1.7169    0.0000 C   0  0
    4.8427   -0.1765    0.0000 C   0  0
    6.1906    0.5777    0.0000 C   0  0
    5.4043   -0.4814    0.0000 C   0  0
    6.8003   -1.3960    0.0000 C   0  0
    8.9986   -0.5937    0.0000 C   0  0
    9.8330    0.6739    0.0000 S   0  0
   12.3330    0.3754    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16703

> <plate>
PLATE 001

> <well>
I7

> <supplier_cmpd_name>
Cevimeline hydrochloride hemihydrate

> <ctcr_id>
11205

> <supplier_cmpd_id>
T2390

> <smiles>
CC1O[C@]2(CN3CCC2CC3)CS1.O.Cl.CC1O[C@]2(CN3CCC2CC3)CS1.Cl

> <pd_targets>
{CHRM3,CHRM1,CHRM4,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM3}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{5350470,"Cevimeline hydrochloride hemihydrate",153504-70-2,153504702,"Cevimeline (hydrochloride hemihydrate)",Cevimelinehydrochloride,AF-102B,AF102B,SNI-2011,SNI2011,2C10H17NOS.2ClH.H2O,EX-A4189,EXA4
189,MFCD01759988,X6142,W-5273,W5273,504C702,T2390}

> <pdid>
PD010182

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71307519}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8625   -0.7274    0.0000 N   0  0
    2.5629    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
   -1.3360   -2.2311    0.0000 O   0  0
   -0.0372   -4.4810    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16704

> <plate>
PLATE 001

> <well>
I8

> <supplier_cmpd_name>
Gabapentin

> <ctcr_id>
1559

> <supplier_cmpd_id>
T0702

> <smiles>
NCC1(CCCCC1)CC(O)=O

> <pd_targets>
{KCNQ3,CACNA2D1,TSHR,TGR,CYP1A2,LMNA,USP2,KCNQ5,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2,CAC
NG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,ADORA1}

> <pathway_gtopdb>
{"Ion channel","Auxiliary transport protein","Membrane receptor",Enzyme,"Other nuclear protein","Voltage-gated ion channel","Calcium channel auxiliary subunit alpha2delta family","Family A G protein-c
oupled receptor","Cytochrome P450",Protease,"Potassium channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cysteine protease","Voltage-gated calcium channel","Small molecule recep
tor (family A GPCR)","Voltage-gated potassium channel","Glycohormone receptor","Cytochrome P450 family 1A","Cysteine protease CA clan","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 1A1",
"Cysteine protease C19 family","Adenosine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Potassium channels","Glycoprotein hormone receptors","CYP1 
family","CA: Cysteine (C) Peptidases","Adenosine receptors","Voltage-gated potassium channels","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Developmental Biology",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Neuronal System","Signal Transduction","Nervous system development","Infectious disease","Biological oxidati
ons",Mitotic,"RNA Polymerase II Transcription","Potassium Channels","Integration of energy metabolism","Signaling by GPCR","Axon guidance","Leishmania infection","Phase I - Functionalization of compou
nds","M Phase","Generic Transcription Pathway","Voltage gated Potassium channels","Regulation of insulin secretion","GPCR ligand binding","L1CAM interactions","Leishmania parasite growth and survival"
,"Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53",Adrenaline,"noradrenaline inhibits insulin secretion","Class A/1 (Rhodopsin-like r
eceptors)","Interaction between L1 and Ankyrins","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Regulation of TP53 Activity","Nucleotide-like (pur
inergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Regulation of TP53 
Expression and Degradation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADORA1,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7
,CACNG8,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{1-(ammoniomethyl)cycloheaxaneacetate,1(ammoniomethyl)cycloheaxaneacetate,beta-gabapentin,betagabapentin,gamma-gabapentin,gammagabapentin,1-(Aminomethyl)cyclohexaneacetate,1(Aminomethyl)cyclohexaneace
tate,2-(1-(ammoniomethyl)cyclohexyl)acetate,2(1(ammoniomethyl)cyclohexyl)acetate,2-(1-(azaniumylmethyl)cyclohexyl)ethanoate,2(1(azaniumylmethyl)cyclohexyl)ethanoate,A832613,gabapentin,60142-96-3,60142
963,Neurontin,1-(Aminomethyl)cy,1(Aminomethyl)cy,T0702,Prestw-861,Gabapentin}

> <pdid>
PD000719

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6919078,3446}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  1  0            999 V2000
   10.2003    1.9943    0.0000 Br  0  5
    7.7003    1.9943    0.0000 Br  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.5611    2.3779    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  1  0  0  0
   -6.3238    3.9802    0.0000 C   0  0  2  0  0  0
   -7.7858    3.6531    0.0000 O   0  0
   -8.8026    4.7570    0.0000 C   0  0
   -8.3548    6.1886    0.0000 C   0  0
  -10.2664    4.4294    0.0000 O   0  0
   -6.4799    6.6470    0.0000 N   0  3
   -7.9799    6.6344    0.0000 C   0  0
   -5.0005    6.6221    0.0000 C   0  0
   -4.2602    7.9267    0.0000 C   0  0
   -5.0198    9.2201    0.0000 C   0  0
   -6.5198    9.2089    0.0000 C   0  0
   -7.2601    7.9043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0002   -3.0008    0.0000 N   0  3
    1.3008   -3.7481    0.0000 C   0  0
   -1.2638   -2.2315    0.0000 C   0  0
   -2.5620   -2.9829    0.0000 C   0  0
   -2.5603   -4.4829    0.0000 C   0  0
   -1.2604   -5.2315    0.0000 C   0  0
    0.0378   -4.4800    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  1
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 13 33  1  0
 33  9  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36  7  1  0
 36 37  1  1
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
M  CHG  4   1  -1   2  -1  26   1  37   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16705

> <plate>
PLATE 001

> <well>
I9

> <supplier_cmpd_name>
Pancuronium bromide

> <ctcr_id>
4818

> <supplier_cmpd_id>
T0166

> <smiles>
[Br-].[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(C)=O)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1[N+]6(C)CCCCC6

> <pd_targets>
{RAD52,LMNA,KCNN1,KCNN2,KCNN3,MTOR,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel",Kinase,"Ligand-gated ion channel","Family A G protein-coupled receptor","Potassium channels","Protein Kina
se","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Calcium-activated potassium channel","Atypical protein kinase group","Nicotinic acetylcholine receptor alpha subunit",
"Monoamine receptor","Atypical protein kinase PIKK family","Acetylcholine receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Ligand-gated ion channels","G protein-coupled receptors",Atypical,"Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","
Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Gene expression (Transcription)","Neuronal System","Signal Transduction","DNA Double-Strand Break Repair",Mitotic,"RNA Polymerase II Transcription","Transmission across Che
mical Synapses","Signaling by GPCR","Homology Directed Repair","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Acetylcholine binding and downstream events","Class A/1 (R
hodopsin-like receptors)","HDR through Single Strand Annealing (SSA)","Mitotic Anaphase","Regulation of TP53 Activity","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors"
,"Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors","Init
iation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CHRM2,CHRM3,CHRNA1,CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"PANCURONIUM BROMIDE",Pavulon,15500-66-0,15500660,"Pancuronium dibromide",Mioblock,"ORG NA 97","Pancuronium (dibromide)","Pancuronii bromidum","Bromuro de pancuronio","Bromure de pancuronium",UNII-U9
LY9Y75X2,UNIIU9LY9Y75X2,CHEBI:7908,"ORG-NA 97","ORGNA 97","NA 97",U9LY9Y75X2,Bromure,S2497,Prestw-1034,"Pancuronium bromide"}

> <pdid>
PD009549

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{27350}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  3
    7.7992    0.0004    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16706

> <plate>
PLATE 001

> <well>
I10

> <supplier_cmpd_name>
Acetylcholine chloride

> <ctcr_id>
4120

> <supplier_cmpd_id>
T1221

> <smiles>
[Cl-].CC(=O)OCC[N+](C)(C)C

> <pd_targets>
{POLB,NFO,CHRNA4,BLM}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Base Excision Repair","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and 
postsynaptic signal transmission","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Acetylcholine binding and downstream events","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Postsynaptic nicotinic acetylcholine receptors","HDR through Homologous Recombination 
(HRR)","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ACHE,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA2}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"ACETYLCHOLINE CHLORIDE",60-31-1,60311,Miochol,Acecoline,"ACH chloride",Chloroacetylcholine,Arterocoline,Acecholin,Ovisot,Azetylcholinchlorid,"Acetylcholine (chloride)","2-(Acetyloxy)-N,N,N-trimethyl
ethanaminium chloride","2(Acetyloxy)N,N,Ntrimethylethanaminium chloride",MIOCHOL-E,MIOCHOLE,Acetylcholinium,T1221,S1805,SAM002548945,1500104,"Acetylcholine chloride","Acetylcholine Chloride",CPD000059
182,ACETYLCHOLINE}

> <pdid>
PD009386

> <targets>
{AChR,Calcium Channel,Endogenous Metabolite,nAChR}

> <classes>
{Neuronal Signaling,vasodilator (peripheral),antiarrhythmic,miotic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6060}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    9.6911    0.9621    0.0000 Br  0  5
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2693   -1.7321    0.0000 C   0  0
    1.9645   -2.4721    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.8820   -0.2451    0.0000 C   0  0
    7.1844    0.4991    0.0000 C   0  0
    7.1911    1.9990    0.0000 C   0  0
    5.8954    2.7549    0.0000 C   0  0
    4.5931    2.0107    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 10  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16707

> <plate>
PLATE 001

> <well>
I11

> <supplier_cmpd_name>
Methscopolamine

> <ctcr_id>
687

> <supplier_cmpd_id>
T0253

> <smiles>
[Br-].C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4

> <pd_targets>
{CHRM2,GPM3,CYP3A4,HSD17B10,GPM4,TSHR,HIF1A,CHRM1,CHRM4,GPM2,CHRM3,CHRM5,RORC,AMPC,BLM}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide 
receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytochrome P450 3A4","Nuclear receptor",Hydrolase,"Nuclear hormone receptor
 subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors","Nuclear hormone receptors","1F. Retinoic acid-
related orphans"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Cellular responses to external stimuli","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Cellular
 responses to stress","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania infection","Cellular response to hypoxia","Cl
ass A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligan
d-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B m
ediated anti-inflammatory cytokines production","Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homol
ogy Directed Repair","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","HDR throu
gh Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"METHSCOPOLAMINE BROMIDE","(-)-Scopolamine methyl bromide","()Scopolamine methyl bromide",155-41-9,155419,"(-)-Scopolamine methyl bromide;Hyoscine methyl bromide","()Scopolamine methyl bromide;Hyosci
ne methyl bromide",CHEMBL293927,SR-01000076123,SR01000076123,MLS001076542,SCHEMBL265648,HMS2231A18,HMS3373D05,HMS3373M11,BCP34406,AKOS024287992,MCULE-4003028,MCULE4003028,T0253,S1978,Methscopolamine}

> <pdid>
PD013671

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{16757702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.0987   -0.8116    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16708

> <plate>
PLATE 001

> <well>
I12

> <supplier_cmpd_name>
Adenine hydrochloride hydrate

> <ctcr_id>
6682

> <supplier_cmpd_id>
T5081

> <smiles>
Cl.Nc1ncnc2[nH]cnc12

> <pd_targets>
{PI4K2A,PI4K2B,PI4KA,PI4KB,XDH,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","1.-.-.- Oxidoreductases","Phosphatidylinositol kinases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Phospholipid metabolism","Nucleobase catabolism","M Phase","PI Metabolism","Purine catabolism","Mitotic Metaphase a
nd Anaphase","Synthesis of PIPs at the early endosome membrane","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Adenine hydrochloride",2922-28-3,2922283,"6-Aminopurine hydrochloride","6Aminopurine hydrochloride","7H-purin-6-amine hydrochloride","7Hpurin6amine hydrochloride","ADENINE HCL","1H-Purin-6-amine, mo
nohydrochloride","1HPurin6amine, monohydrochloride","Adenine (hydrochloride)","Adenine monohydrochloride",9H-Purin-6-amine,9HPurin6amine,"hydrochloride (1:1)",T5081,S1983,"Adenine hydrochloride hydrat
e","Adenine HCl"}

> <pdid>
PD001577

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{74764398,76219}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    7.5973    1.5000    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7765    1.0136    0.0000 C   0  0
   -3.2878    2.4247    0.0000 C   0  0
   -4.7653    2.6843    0.0000 C   0  0
   -5.2792    4.0936    0.0000 C   0  0
   -4.3157    5.2432    0.0000 C   0  0
   -2.8383    4.9836    0.0000 N   0  0
   -2.3244    3.5744    0.0000 C   0  0
   -0.8466    3.8360    0.0000 C   0  0
    0.1202    2.6891    0.0000 C   0  0
    1.5968    2.9528    0.0000 C   0  0
    2.1067    4.3635    0.0000 C   0  0
    1.1400    5.5104    0.0000 N   0  0
   -0.3366    5.2467    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0973    1.5000    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16709

> <plate>
PLATE 001

> <well>
I13

> <supplier_cmpd_name>
GTS 21 dihydrochloride

> <ctcr_id>
12012

> <supplier_cmpd_id>
T2663

> <smiles>
Cl.COc1ccc(/C=C\2/CCCN=C2c2cccnc2)c(OC)c1.Cl

> <pd_targets>
{CHRNA7,CHRNA5,CHRNA4,CHRNB2,CHRNA3,CHRNB4,CHRNA1,CHRNB1,CHRND,CHRNG}

> <pathway_gtopdb>
{"Ion channel","Unclassified protein","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"cholinergic receptor agonist"}

> <synonyms>
{AKOS024458222,T2663,"GTS 21 dihydrochloride"}

> <pdid>
PD016145

> <targets>
{"¦Á4¦Â2 nAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{22045866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 17 12  1  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16710

> <plate>
PLATE 001

> <well>
I14

> <supplier_cmpd_name>
Promethazine

> <ctcr_id>
10929

> <supplier_cmpd_id>
T0445

> <smiles>
CC(CN1c2ccccc2Sc2ccccc12)N(C)C

> <pd_targets>
{ADRA1A,DRD2,HRH4,HRH1,FFP,SLC6A4,CALM,S,SLC22A1,PDR5,LMNA,ADRA1B,REP,HTT,CALM1,SCN1A,SCN2A,SCN3A,ALDH1A1,HTR2A,GMNN,BLM,PMP22,HIF1A,GFER,MAPT,CHRM3,ADRA1D,ADRA2B,DRD3,CHRM4,CRT,PRNP,MTOR,SLC6A2,HRH2,
HTR1A,HTR6,SIGMAR1,ADRA2A,CHRM2,HTR2C,ADRA2C,CHRM5,HTR2B,CHRM1,LPAR4,LPAR6,P2RX1,P2RX2,P2RX3,P2RX4,P2RX5,P2RX6,P2RX7,P2RY1,P2RY10,P2RY11,P2RY12,P2RY13,P2RY14,P2RY2,P2RY4,P2RY8,SCN10A,SCN11A,SCN4A,SCN5
A,SCN7A,SCN8A,SCN9A,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCN
H2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,ALOX15,HSD17B10,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Unclassified protein","Other nuclear protein","Ion channel","Transcription factor","Other cytosolic protein","Surface antigen","Family A G protein-coupled rece
ptor",Transferase,"Electrochemical transporter","Voltage-gated ion channel",Oxidoreductase,Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium c
hannel","Protein Kinase","Monoamine receptor","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Adrenergic receptor",
"Dopamine receptor","Histamine receptor","Serotonin receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily","Cytochrome P450","Cytochrome P450
 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Anti-infective targets","Kinases (EC 2.7.x.x)","Sigma receptors",Adrenocepto
rs,"Dopamine receptors","Histamine receptors","SLC6 neurotransmitter transporter family","Viral protein targets","SLC22 family of organic cation and anion transporters","5-Hydroxytryptamine receptors"
,"Acetylcholine receptors (muscarinic)",Atypical,"Monoamine transporter subfamily","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PI
KK) family","FRAP subfamily","Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Cell Cycle","Gene expression (Transcription)",Metabolism,"DNA Repair","Developmental Biology","Cellular responses to ex
ternal stimuli","Protein localization","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport",Mitotic,"RNA Polymerase II Transcription"
,"Biological oxidations","DNA Double-Strand Break Repair","Nervous system development","Cellular responses to stress","Mitochondrial protein import","Disorders of transmembrane transporters","GPCR lig
and binding","Leishmania infection","Neurotransmitter clearance","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Generic Transcription Pat
hway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Cellular response to hypoxia","Axon guidance","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival
","Serotonin clearance from the synaptic cleft","SARS-CoV-1 Infection","Organic cation/anion/zwitterion transport","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of
 NMDA receptors and postsynaptic events","Ethanol oxidation","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Translation of structural proteins","Organic cation transport","Mitotic Anaphase","SARS-CoV-1 Genom
e Replication and Transcription","Regulation of MECP2 expression and activity","Post NMDA receptor activation events","Activation of the pre-replicative complex","HDR through Homologous Recombination 
(HRR)","NCAM1 interactions","Regulation of TP53 Activity",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Maturation of spike protei
n","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serotonin receptors","Homologous DNA Pa
iring and Strand Exchange","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformati
on","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Metabolism of lipids","Metabolism of ami
no acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate
 type","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{promethazine,Proazamine,60-87-7,60877,Promethazin,Diphergan,Isophenergan,Phenargan,Phensedyl,Promazinamide,Promezathine,Protazine,Diprazine,Diprozin,Fenetazina,Histargan,Prometazin,Prothazin,Provigan
,Thiergan,Vallergine,Avomine,Dimapp,Fargan,Fenazi,T0445,Promethazine}

> <pdid>
PD009828

> <targets>
{5-HT,mAChR,"Adrenergic Receptor",CAM,D2,"H1 receptor"}

> <classes>
{"GPCR/G Protein",Neuroscience,Immunology/Inflammation}

> <pubchem_cids>
{4927}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.0536    0.2477    0.0000 Cl  0  0
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21  4  1  0
 21  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16711

> <plate>
PLATE 001

> <well>
I15

> <supplier_cmpd_name>
Molindone hydrochloride

> <ctcr_id>
6002

> <supplier_cmpd_id>
T0716

> <smiles>
Cl.CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12

> <pd_targets>
{BLM,CYP3A4,LMNA,CHRM1,HTR2A,DRD2,HTR7,HRH1,HTR1A,CYP2C19,CYP1A2,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Transferase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome
 P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 3A4","Acetylcholine receptor","Sero
tonin receptor","Dopamine receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Dopamine receptors","Histamine receptors","CYP2
 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Signal Transduction",Disease,"DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Signaling by GPCR","Infectious disease","Biological oxidations","Ho
mology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","HDR through Homol
ogous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and s
urvival","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory r
esponse favouring Leishmania parasite infection",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholi
ne receptors","Serotonin receptors","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-
dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD2,HRH1,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Molindone hydrochloride",15622-65-8,15622658,Moban,"Molindone HCl","Molindone (hydrochloride)",Lidone,EN-1733A,EN1733A,MFCD01718304,DSSTox_CID_25417,DSSToxCID25417,DSSTox-CID-25417,"DSSTox CID 25417
",DSSTox_RID_80866,DSSToxRID80866,DSSTox-RID-80866,"DSSTox RID 80866",DSSTox_GSID_45417,DSSToxGSID45417,DSSTox-GSID-45417,"DSSTox GSID 45417",SMR000499578,"EN 1733A","Molindone hydrochloride (USAN:USP
)","EN 1733 A","Moban (",T0716,SAM002548933,Prestw-1035,CPD000499578}

> <pdid>
PD009446

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9883259,27421,57455770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 19  0  0  0  0            999 V2000
   26.8999    0.3750    0.0000 O   0  0
   24.3999    0.3750    0.0000 O   0  0
   21.8999    0.3750    0.0000 Cl  0  5
   19.3999    0.3750    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 N   0  3
   16.8992    0.7496    0.0000 C   0  0
   15.5999   -1.5000    0.0000 C   0  0
   16.8988   -0.7502    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  CHG  4   3  -1   4  -1   6   1  21   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16712

> <plate>
PLATE 001

> <well>
I16

> <supplier_cmpd_name>
Succinylcholine Chloride Dihydrate

> <ctcr_id>
219

> <supplier_cmpd_id>
T6684

> <smiles>
O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <pd_targets>
{ACHE,CHRNA4,BLM,MAPT,CHRNA1,CHRNA10,CHRNA7,CHRM1,CHRM2,CHRM3,CHRNB1,CHRND,CHRNE,CHRNG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other cytosolic protein","Membrane receptor",Hydrolase,"Ligand-gated ion channel","Family A G protein-coupled receptor","Nicotinic acetylcholine receptor","Small molecule recept
or (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Acetylcholine turnover","Ligand-gated ion channels","G protein-coupled receptors","Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Signal Transduction","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Signaling by GPCR","Phospholipid metab
olism","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","GPCR ligand binding","Glycerophospholipid biosynthesis","Acetylcholine binding and downstream event
s","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Synthesis of PC","Postsy
naptic nicotinic acetylcholine receptors","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Amine ligand-binding receptors","Highly calcium permeable postsynaptic ni
cotinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairin
g and strand exchange"}

> <broad_targets>
{CHRFAM7A,CHRM1,CHRM2,CHRM3,CHRNA1,CHRNA10}

> <broad_moa>
{}

> <synonyms>
{"SUCCINYLCHOLINE CHLORIDE DIHYDRATE",6101-15-1,6101151,"Suxamethonium chloride dihydrate","choline chloride succinate","suxamethonium chloride",UNII-8L0S1G435E,UNII8L0S1G435E,"Succinyldicholine dichl
oride",8L0S1G435E,"Suxamethonium chloride hydrate","6101-15-1 (Chloride D","6101151 (Chloride D",T6684,S4121,"Succinylcholine Chloride Dihydrate"}

> <pdid>
PD010173

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{656867}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.7135    2.7169    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16713

> <plate>
PLATE 001

> <well>
I17

> <supplier_cmpd_name>
Levamisole hydrochloride

> <ctcr_id>
10984

> <supplier_cmpd_id>
T0944

> <smiles>
Cl.C1CN2CC(N=C2S1)c1ccccc1

> <pd_targets>
{ALPL,BLM,FTL,ALPI,CHRNA3,ALPG,UNC-38,UNC-63,LEV-1,UNC-29,LMNA,AMPC,PMP22,NFO,ALDH1A1,NS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphatase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit","Other nuclear protein",Hydrolas
e,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Vesicle-mediated transport",Metabolism,"Neuronal System","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","Meta
bolism of lipids","Transmission across Chemical Synapses","Post-translational modification: synthesis of GPI-anchored proteins","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Phosph
olipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis"
,"Glycerophospholipid biosynthesis","Acetylcholine binding and downstream events","HDR through Homologous Recombination (HRR)","Synthesis of PA","Postsynaptic nicotinic acetylcholine receptors","Homol
ogous DNA Pairing and Strand Exchange","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Cell Cycle","Develop
mental Biology",Mitotic,"Nervous system development","Biological oxidations","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALPPL2,CHRNA3}

> <broad_moa>
{immunostimulant}

> <synonyms>
{"Ergamisol hydrochloride","Tetramisol hydrochloride",Prestwick_854,Prestwick854,Prestwick-854,"Prestwick 854","Tetramisole hydrochloride",5086-74-8,5086748,"5086 74 8",Anthelvet,"Tetramisole HCl",Cit
arin,Concurat,"Tetramisole (hydrochloride)",Ascarotrat,Nilverom,Ripercol,Nilverm,"Pig Worme",T0944,T0494,"Levamisole hydrochloride"}

> <pdid>
PD009109

> <targets>
{SDH,Antibiotic,Parasite,Phosphatase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    5.7779   -1.2889    0.0000 Br  0  0
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 O   0  5
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0  2  0  0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0  2  0  0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0  2  0  0  0
    0.6818   -0.2150    0.0000 O   0  0
    0.6742   -1.7158    0.0000 C   0  0
   -0.6289   -2.4587    0.0000 O   0  0
    1.9696   -2.4736    0.0000 C   0  0  2  0  0  0
    3.2719   -1.7276    0.0000 C   0  0
    3.2779   -0.2276    0.0000 O   0  0
    1.9619   -3.9744    0.0000 C   0  0
    3.2555   -4.7338    0.0000 C   0  0
    3.2448   -6.2338    0.0000 C   0  0
    1.9404   -6.9745    0.0000 C   0  0
    0.6468   -6.2152    0.0000 C   0  0
    0.6575   -4.7152    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9  3  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  1
 12  5  1  0
 12 10  1  0
  7 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   3   1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16714

> <plate>
PLATE 001

> <well>
I18

> <supplier_cmpd_name>
Scopolamine N-oxide HBr

> <ctcr_id>
3062

> <supplier_cmpd_id>
T2181

> <smiles>
Br.C[N+]1([O-])[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW23,"Scopolamin-N-oxide hydrobromide","ScopolaminNoxide hydrobromide","Scopolamine aminoxide hydrobromide","Scopolamine N-oxide hydrobromide","Scopolamine Noxide hydrobromide","AMINOXYSCOPOLAMINE
 HYDROBROMIDE",6106-81-6,6106816,UNII-7E0GR5N4K8,UNII7E0GR5N4K8,"Scopolamine, N-oxide, hydrobromide","Scopolamine, Noxide, hydrobromide","Hyoscine N-oxide hydrobromide","Hyoscine Noxide hydrobromide",
DSSTox_CI,DSSToxCI,DSSTox-CI,"DSSTox CI",T2181,Prestw-232,"Scopolamine N-oxide HBr"}

> <pdid>
PD013243

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.8961   -6.6203    0.0000 Cl  0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16715

> <plate>
PLATE 001

> <well>
I19

> <supplier_cmpd_name>
Clevidipine butyrate

> <ctcr_id>
4176

> <supplier_cmpd_id>
T0999

> <smiles>
CCCC(=O)OCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C

> <pd_targets>
{ABCB11,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{Transporter,"Ion channel","Primary active transporter","Voltage-gated ion channel","ATP-binding cassette","Voltage-gated calcium channel","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Metabolism of lipids","Nervous system development","Metabolism of steroids","Axon guidance","Bile acid and bile salt metabolism","NCAM signaling for neurite out-gr
owth","Synthesis of bile acids and bile salts","NCAM1 interactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Clevidipine,"Clevidipine butyrate",167221-71-8,167221718,"167221 71 8",Cleviprex,Clevelox,rac-Clevidipine,racClevidipine,"rac Clevidipine",(-)-R-Clevidipine,()RClevidipine,"( ) R Clevidipine",166432-
28-6,166432286,"166432 28 6",SR-01000945183,SR01000945183,"SR 01000945183","Clevidipine (USAN:INN)","Cleviprex (TN)","H 324/38","Clevidipine, Cleviprex","Cleviprex (Clevidipine)",T0999,S2080,"Clevidip
ine Butyrate"}

> <pdid>
PD009347

> <targets>
{"Calcium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{153994}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    8.9894   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  CHG  2   1  -1  16   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16716

> <plate>
PLATE 001

> <well>
I20

> <supplier_cmpd_name>
Procainamide hydrochloride

> <ctcr_id>
787

> <supplier_cmpd_id>
T0018

> <smiles>
[Cl-].CCN(CC)CCNC(=O)c1ccc([NH3+])cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"procainamide hydrochloride","Procainamide Hcl",614-39-1,614391,"614 39 1",Pronestyl,Procanbid,Procapan,Procan,"Procainamide (hydrochloride)","4-amino-N-(2-(diethylamino)ethyl)benzamide hydrochloride
","4aminoN(2(diethylamino)ethyl)benzamide hydrochloride","4aminoN(2(diethylamino)ethyl)benzamide hydr",SAM002554928,1500503,Prestw-337,CPD000059079,"PROCAINAMIDE HYDROCHLORIDE","Procainamide hydrochlo
ride"}

> <pdid>

> <targets>
{}

> <classes>
{antiarrhythmic}

> <pubchem_cids>
{43833392,66068,44272299,657275}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.0283   -5.0587    0.0000 C   0  0
    7.2438   -3.5743    0.0000 C   0  0
    8.5672   -2.8682    0.0000 N   0  0
    8.3047   -1.3914    0.0000 C   0  0
    6.8190   -1.1847    0.0000 C   0  0
    6.1848   -2.5300    0.0000 N   0  0
    4.7067   -2.7897    0.0000 C   0  0
    3.7419   -1.6400    0.0000 C   0  0
    2.2638   -1.8997    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.7500   -3.3098    0.0000 C   0  0
    2.7138   -4.4592    0.0000 C   0  0
    2.2004   -5.8685    0.0000 C   0  0
    0.7231   -6.1285    0.0000 C   0  0
   -0.2407   -4.9792    0.0000 C   0  0
    0.2727   -3.5698    0.0000 C   0  0
    2.7902   -0.4631    0.0000 C   0  0
    4.2678   -0.2050    0.0000 O   0  0
    1.8281    0.6877    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16717

> <plate>
PLATE 001

> <well>
I21

> <supplier_cmpd_name>
Imidafenacin

> <ctcr_id>
12013

> <supplier_cmpd_id>
T4986

> <smiles>
CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N

> <pd_targets>
{CHRM3,CHRM1,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{Imidafenacin,170105-16-5,170105165,Uritos,KRP-197,KRP197,UNII-XJR8Y07LJO,UNIIXJR8Y07LJO,"4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide","4(2Methyl1Himidazol1yl)2,2diphenylbutanamide","4-(2-Met
hyl-1-imidazolyl)-2,2-diphenylbutanamide","4(2Methyl1imidazolyl)2,2diphenylbutanamide",XJR8Y07LJO,Staybla,KRP-197;ONO-8025,KRP197;ONO8025,"KRP 197","ONO 8025","Imidafenacin (INN)",ON,T4986}

> <pdid>
PD008983

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6433090}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 67  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   15.2923   -1.5000    0.0000 C   0  0
   13.9932   -0.7500    0.0000 N   0  0
   13.9932    0.7500    0.0000 C   0  0
   12.6942    1.5000    0.0000 C   0  0
   11.3951    0.7500    0.0000 C   0  0
    9.9694    1.2135    0.0000 N   0  0
    9.5037    2.6376    0.0000 C   0  0
    8.0353    2.9478    0.0000 C   0  0
    7.5670    4.3728    0.0000 C   0  0
    6.0988    4.6799    0.0000 C   0  0
    5.0987    3.5619    0.0000 C   0  0
    5.5669    2.1368    0.0000 C   0  0
    7.0352    1.8298    0.0000 C   0  0
    9.0877    0.0000    0.0000 C   0  0
    7.5970   -0.1561    0.0000 C   0  0
    6.9869   -1.5264    0.0000 C   0  0
    7.8686   -2.7399    0.0000 C   0  0
    9.3603   -2.5831    0.0000 C   0  0
    9.9694   -1.2135    0.0000 C   0  0
   11.3951   -0.7500    0.0000 C   0  0
   12.6942   -1.5000    0.0000 C   0  0
   25.5893   -0.9054    0.0000 O   0  0
   25.5898    0.5946    0.0000 S   0  0
   26.8893    1.3437    0.0000 O   0  0
   26.8884   -0.1560    0.0000 O   0  0
   24.2900    1.3450    0.0000 C   0  0
   24.2900    2.8450    0.0000 C   0  0
   22.9910    3.5950    0.0000 C   0  0
   21.6919    2.8450    0.0000 C   0  0
   21.6919    1.3450    0.0000 C   0  0
   22.9910    0.5950    0.0000 C   0  0
   22.9910   -0.9050    0.0000 C   0  0
   21.6919   -1.6550    0.0000 C   0  0
   20.3929   -0.9050    0.0000 C   0  0
   20.3929    0.5950    0.0000 C   0  0
   19.0931    1.3454    0.0000 S   0  0
   19.0936    2.8454    0.0000 O   0  0
   17.7936    0.5962    0.0000 O   0  0
   17.7945    2.0960    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20  5  2  0
 20 21  1  0
 21  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
 41 26  2  0
 41 42  1  0
 42 23  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 57 60  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16718

> <plate>
PLATE 001

> <well>
I22

> <supplier_cmpd_name>
Mebhydrolin napadisylate

> <ctcr_id>
1975

> <supplier_cmpd_id>
T0113

> <smiles>
CN1CCc2n(Cc3ccccc3)c4ccccc4c2C1.CN5CCc6n(Cc7ccccc7)c8ccccc8c6C5.O[S](=O)(=O)c9cccc%10c9cccc%10[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW45,"Mebhydrolin napadisylate",6153-33-9,6153339,Diazoline,"Mebhydrolin napadisilate","Mebhydroline Napadisylate","Mebhydrolin (napadisylate)","Mebhydroline 1,5-naphthalenedisulfonate salt","Mebh
ydroline 1,5naphthalenedisulfonate salt",UNII-O5G04RB25M,UNIIO5G04RB25M,"mebhydroline 1,5-naphthalenedisulfonate","mebhydroline 1,5naphthalenedisulfonate",Diazolin,T0113,Prestw-455,"Mebhydroline 1,5-n
aphtalenedisulfonate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{22529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000   -0.7500    0.0000 O   0  0
   12.2658   -3.6098    0.0000 C   0  0
   13.0179   -2.3120    0.0000 C   0  0
   11.5970   -2.3554    0.0000 C   0  0
   10.2973   -1.6051    0.0000 N   0  0
   10.2973   -0.1050    0.0000 C   0  0
   11.5963    0.6450    0.0000 C   0  0
   11.5963    2.1450    0.0000 C   0  0
   10.2972    2.8950    0.0000 C   0  0
    8.9982    2.1449    0.0000 C   0  0
    8.9982    0.6449    0.0000 C   0  0
    7.6992   -0.1051    0.0000 C   0  0
    6.4001    0.6449    0.0000 O   0  0
    7.6992   -1.6051    0.0000 C   0  0
    8.9982   -2.3551    0.0000 C   0  0
    6.4010   -2.3582    0.0000 C   0  0
    6.4031   -3.8582    0.0000 O   0  0
    5.1006   -1.6104    0.0000 O   0  0
   10.2972    4.3950    0.0000 F   0  0
   12.8960    2.8954    0.0000 N   0  0
   14.1882    3.0433    0.0000 C   0  0  2  0  0  0
   15.4596    2.5003    0.0000 C   0  0
   16.2883    3.6016    0.0000 N   0  0
   15.1223    4.1086    0.0000 C   0  0  2  0  0  0
   13.6697    3.9489    0.0000 C   0  0
   14.4953    5.3590    0.0000 C   0  0
   17.7388    3.9840    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19  9  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 24  1  0
 28 30  1  0
 30 25  1  0
 27 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16719

> <plate>
PLATE 001

> <well>
J3

> <supplier_cmpd_name>
Danofloxacin mesylate

> <ctcr_id>
11182

> <supplier_cmpd_id>
T1276

> <smiles>
O=S(=O)(C)O.C1CC1n1c2cc(c(cc2c(=O)c(c1)C(=O)O)F)N1[C@@H]2CN([C@H](C1)C2)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Danofloxacin mesylate",119478-55-6,119478556,"Danofloxacin (mesylate)",UNII-94F3SX3LEM,UNII94F3SX3LEM,"DANOFLOXACIN MESILATE",94F3SX3LEM,"Danofloxacin mesylate (USAN)","119478-55-6 (mesylate)","1194
78556 (mesylate)","CP-76,136-27","CP76,13627",Advocin,CP-76136-27,CP7613627,"Advocid (TN)","CP 76",136-2,1362,T1276}

> <pdid>
PD014701

> <targets>
{DNA-gyrase}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{71334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  1  0  0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    2.5982  -10.5000    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5800   -8.9696    0.0000 C   0  0
   -1.2637  -11.2496    0.0000 C   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -1.2990   -2.2508    0.0000 C   0  0
   -2.1647   -2.7514    0.0000 O   0  0
   -0.4328   -2.7506    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 15 24  1  1
 14 25  1  6
 13 26  1  0
 13 27  1  0
  9 28  1  6
  8 29  1  1
  5 30  1  6
 30 31  2  0
 30 32  1  0
  2 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16720

> <plate>
PLATE 001

> <well>
J4

> <supplier_cmpd_name>
Maslinic acid

> <ctcr_id>
11621

> <supplier_cmpd_id>
T3772

> <smiles>
C1C(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H]([C@@H](C[C@@]5([C@H]4CC=C3[C@H]12)C)O)O)(C)C)C)C)C(=O)O)(C)C

> <pd_targets>
{PYGM,AKR1B1,AKR1B10,PYGL,PTGS1,PROTEASE,PTPN2,PTPN1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase,Protease,Phosphatase,"Cysteine protease","Protein Phosphatase","Cysteine protease PAC clan","Tyrosine protein phosphatase","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Eicosanoid turnover",Phosphatases,Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","RNA Pol
ymerase II Transcription","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Fatty acid metabolism","Interferon Signaling","Generic Transcription Pathway","Glycogen b
reakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Arachidonic acid metabolism","Interferon gamma signaling","Transcriptional Regulation by MECP2","Pregne
nolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of IFNG signaling","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Maslinic acid",4373-41-5,4373415,"Crategolic acid","Crataegolic acid","Masilinic acid",UNII-E233J88OHQ,UNIIE233J88OHQ,CHEMBL201515,E233J88OHQ,CHEBI:66682,MFCD00049293,"Maslic acid","2alpha,3beta-dih
ydroxyurs-12-en-29-oic acid","2alpha,3betadihydroxyurs12en29oic acid",Maslinicacid,Maslinic-acid,"HSDB 8",T3772}

> <pdid>
PD019650

> <targets>
{"DNA polymerase B"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{73659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16721

> <plate>
PLATE 001

> <well>
J5

> <supplier_cmpd_name>
Gemcitabine HCl

> <ctcr_id>
2701

> <supplier_cmpd_id>
T6069

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7888    0.0000 C   0  0
   -2.7878   -2.4303    0.0000 O   0  0
   -2.8673   -5.1072    0.0000 N   0  0
   -1.8349   -6.1943    0.0000 C   0  0
   -1.9522   -7.6897    0.0000 C   0  0
   -0.7158   -8.5390    0.0000 C   0  0
    0.6379   -7.8929    0.0000 C   0  0
    0.7552   -6.3975    0.0000 C   0  0
   -0.4812   -5.5482    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16722

> <plate>
PLATE 001

> <well>
J6

> <supplier_cmpd_name>
Isoindigotin

> <ctcr_id>
11573

> <supplier_cmpd_id>
T1840

> <smiles>
O=C1Nc2ccccc2/C/1=C/1\C(=O)Nc2ccccc12

> <pd_targets>
{TGM2}

> <pathway_gtopdb>
{Enzyme,Aminoacyltransferase,"Protein-glutamine glutamyl-transferase"}

> <pathway_chembl>
{Enzymes,"2.3.2.- Aminoacyltransferases","2.3.2.13 Transglutaminases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoindigotin,Isoindigo,476-34-6,476346,"476 34 6",UNII-6UE33XXJ1Y,UNII6UE33XXJ1Y,"UNII 6UE33XXJ1Y",6UE33XXJ1Y,CHEMBL515155,"(E)-(3,3'-Biindolinylidene)-2,2'-dione","(E)(3,3'Biindolinylidene)2,2'dione
","(E) (3,3' Biindolinylidene) 2,2' dione",T1840}

> <pdid>
PD055854

> <targets>
{"DNA polymerase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{164610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
   11.6704   -8.2801    0.0000 C   0  0
   10.3753   -7.5233    0.0000 C   0  0
   10.3822   -6.0225    0.0000 C   0  0
   11.6850   -5.2789    0.0000 O   0  0
    9.0864   -5.2653    0.0000 N   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2533    0.0000 C   0  0
    2.5922   -6.0021    0.0000 F   0  0
    5.1900   -6.0050    0.0000 F   0  0
    3.8903   -6.7533    0.0000 F   0  0
    1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    5.1961    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    6.4958    0.7496    0.0000 C   0  0
    6.4983   -0.7504    0.0000 C   0  0
    7.7985   -1.4984    0.0000 N   0  0
    9.0964   -0.7463    0.0000 C   0  0
   10.3966   -1.4942    0.0000 C   0  0
   11.6945   -0.7422    0.0000 C   0  0
   11.6921    0.7578    0.0000 C   0  0
   10.3919    1.5057    0.0000 C   0  0
    9.0940    0.7537    0.0000 C   0  0
    7.7938    1.5016    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 35 21  1  0
 35 26  1  0
 32 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 39  1  0
 44 45  2  0
 45 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16723

> <plate>
PLATE 001

> <well>
J7

> <supplier_cmpd_name>
Torin 1

> <ctcr_id>
3839

> <supplier_cmpd_id>
T6045

> <smiles>
CCC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6

> <pd_targets>
{PI4KB,PIK3CA,PIK3C2B,PIK3C3,PIK3CD,PIK3R1,PRKDC,MTOR,PIK3C2A,CDC42BPA,PIK3CG,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","AGC protein kinase group","Atypical protein kinase PIKK family","AGC protein kinase DMPK family","Atypical protein kinase F
RAP subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"AGC: Containing PKA",PKG,"PKC families","1-phosphatidylinositol 4-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase fam
ily","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidylinositol 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","DMPK family","Other PIKK family kinases"
,"FRAP subfamily","GEK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","S
ignaling by Receptor Tyrosine Kinases","Innate Immune System","RNA Polymerase II Transcription","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor","Cytosolic sens
ors of pathogen-associated DNA","Generic Transcription Pathway","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","STING mediated induction of host immune responses
","Transcriptional Regulation by TP53","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","IRF3-mediated 
induction of type I IFN","Regulation of TP53 Activity","Synthesis of PIPs at the early endosome membrane","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Expression an
d Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{"Torin 1",1222998-36-8,1222998368,Torin-1,Torin1,CHEMBL1256459,CHEBI:84327,cc-274,cc274,MLS003230943,GTPL8004,SCHEMBL7919574,DTXSID40678621,EX-A397,EXA397,C35H28F3N5O2,HMS3265O03,HMS3265O04,HMS3265P0
3,HMS3265P04,AOB87112,BCP02504,ABP000350,BDBM50328584,MFCD18782653,s2827,T6045,S2827}

> <pdid>
PD012797

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{49836027}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.5990   -2.2469    0.0000 Cl  0  0
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    6.4933    0.7599    0.0000 C   0  0
    5.1919    1.5058    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 10  1  0
 25 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16724

> <plate>
PLATE 001

> <well>
J8

> <supplier_cmpd_name>
Lucanthone

> <ctcr_id>
1343

> <supplier_cmpd_id>
T4569

> <smiles>
Cl.CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12

> <pd_targets>
{APEX1,TOP2A,TOP1}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Metabolism of proteins","Base Excision Repair",Mitotic,"Post-translational protein modification","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transiti
on",SUMOylation,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G0 and Early G1","SUMO E3 ligases SUMOylate target proteins","PCNA-Dependent Long Patch Base Excision Re
pair","Transcription of E2F targets under negative control by DREAM complex","SUMOylation of DNA replication proteins"}

> <broad_targets>
{APEX1,TOP1,TOP2A}

> <broad_moa>
{"endonuclease inhibitor"}

> <synonyms>
{"LUCANTHONE HYDROCHLORIDE",Tixantone,"Miracil D",Miracol,Nilodin,Scapuren,Schistosomicide,548-57-2,548572,"Lucanthone monohydrochloride","Ms. 752","NSC 14574","NIH 3127","79 T61","CBC 900139",UNII-91
8K9N56QZ,UNII918K9N56QZ,"BW 57223",DR-15771,DR15771,79T61,"B.W. 57-233","B.W. 57233",3735,T4569,NSC14574,Lucanthone,"Lucanthone Hydrochloride"}

> <pdid>
PD009341

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57516051,11054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2984   -3.7504    0.0000 C   0  0
    0.0020   -3.0025    0.0000 C   0  0
    1.2998   -3.7545    0.0000 C   0  0
    1.2974   -5.2545    0.0000 C   0  0
   -0.0028   -6.0025    0.0000 C   0  0
   -1.3006   -5.2504    0.0000 C   0  0
   -0.0052   -7.5033    0.0000 C   0  0
    1.2922   -8.2562    0.0000 F   0  0
   -1.3056   -8.2508    0.0000 F   0  0
   -0.0082   -9.0033    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 11  1  0
 31 32  2  0
 32  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16725

> <plate>
PLATE 001

> <well>
J9

> <supplier_cmpd_name>
Torin 2

> <ctcr_id>
4560

> <supplier_cmpd_id>
T6100

> <smiles>
Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2

> <pd_targets>
{PIK3CD,PIK3R1,PIK3C2B,MTOR,PIK3CG,PI4KB,PRKDC,PIK3C3,PIK3CA,PIK3C2A,MLST8,RPTOR,ATR,ATM}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinosit
ol-4,"5-bisphosphate 3-kinase family","1-phosphatidylinositol 4-kinase family","Phosphatidylinositol 3-kinase family","FRAP subfamily","Other PIKK family kinases","ATR subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","DNA Repair",Disease,"Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","S
ignaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Cell C
ycle Checkpoints","Phospholipid metabolism","Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Signaling by Insulin receptor","Signaling by Interleukins","Homology Directe
d Repair","Signaling by FGFR in disease","G1/S DNA Damage Checkpoints","PI Metabolism","Transcriptional Regulation by TP53","STING mediated induction of host immune responses","Insulin receptor signal
ling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","p53-Dependent G1/S DNA d
amage checkpoint","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","Synthesis of PIPs at the Golgi membrane","IRF3-mediated induction of type I IFN","IRS-mediated signalling","
Interleukin receptor SHC signaling","Synthesis of PIPs at the early endosome membrane","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","p53-Dependent G1 DNA Damage Resp
onse","Regulation of TP53 Expression and Degradation","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Stabilization of p53","Regulation of TP
53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{"Torin 2",1223001-51-1,1223001511,Torin2,Torin-2,CHEMBL1765602,C24H15F3N4O,CHEBI:90682,cc-275,cc275,MLS006011167,GTPL8839,SCHEMBL6876328,AOB3537,DTXSID00679917,EX-A431,EXA431,HMS3265O05,HMS3265O06,HM
S3265P05,HMS3265P06,HMS3651N13,BCP02612,ABP000908,BDBM50341209,MFCD187826,T6100,S2817}

> <pdid>
PD010558

> <targets>
{mTOR,ATM/ATR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{51358113}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16726

> <plate>
PLATE 001

> <well>
J10

> <supplier_cmpd_name>
Juglone

> <ctcr_id>
3088

> <supplier_cmpd_id>
T4010

> <smiles>
Oc1cccc2C(=O)C=CC(=O)c12

> <pd_targets>
{RORC,BRCA1,ALD,DUSP6,IDO1,CDC25B,PIN1,KMT2A,MEN1,THRB,HSD17B10,TDP1,MAPT,TP53,APEX1,CASP1,RECQL,BLM,CYP3A4,ALOX15,MAOA,KDM4E,CASP7,MAPK1,ALDH1A1,USP2,HPGD,TRPA1,DUSP1,BOTA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Phosphatase,Oxidoreductase,Isomerase,Reader,Hydrolase,Protease,"Cytochrome P450",Eraser
,Kinase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Protein Phosphatase",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Trans
ient receptor potential channel","Metallo protease","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Cyste
ine protease CA clan","Cysteine protease CD clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 
group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C14 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cystein
e protease C19 family","Metallo protease M27 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","1.13.11.- Dioxygenases","Peptidyl-prolyl cis/trans isomerases","Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","Cate
cholamine turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors","CD: Cysteine (C) Peptidases",
"CYP3 family",Lipoxygenases,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","Prostaglandin synthases","Transient Receptor Potential chann
els","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Immune System",Metabolism,"Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Transport of small molecules","Signal Transd
uction",Disease,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Innate Immune System","Metabolism of amino acids and derivatives",Mitotic,"Post-translational protein modification",
"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Base Excision Repair","Metabolism of lipids","Biological oxidations",Apoptosis,"Ion channel transport","MAPK family signaling cascades
","Infectious disease","Generic Transcription Pathway","Homology Directed Repair","Toll-like Receptor Cascades","Tryptophan catabolism","Mitotic G2-G2/M phases",SUMOylation,"Branched-chain amino acid 
catabolism","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Intrinsic Pathway for Apoptosis","Stimuli-sensing channels","MAPK1/MAPK3 signaling","Uptake and actions of bacter
ial toxins","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","G2/M Transition","Transcriptional
 Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multi
ple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Amine Oxidase reactions","Apoptotic factor-mediated response","Ethanol oxidation","TRP 
channels","RAF/MAP kinase cascade","Neurotoxicity of clostridium toxins","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","MyD88 cascade initiated on p
lasma membrane","Cyclin A/B1/B2 associated events during G2/M transition","Regulation of TP53 Activity","SUMOylation of intracellular receptors","Post NMDA receptor activation events","p53-Dependent G
1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision Repair","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biogenic amines are
 oxidatively deaminated to aldehydes by MAOA and MAOB","Cytochrome c-mediated apoptotic response","Biosynthesis of D-series resolvins","Negative regulation of MAPK pathway","Toxicity of botulinum toxi
n type A (botA)","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","Stabilization of p53"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of caspases through apoptos
ome-mediated cleavage","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","PI5P Re
gulates TP53 Acetylation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{juglone,481-39-0,481390,"5-Hydroxy-1,4-naphthoquinone","5Hydroxy1,4naphthoquinone","5-Hydroxy-1,4-naphthalenedione","5Hydroxy1,4naphthalenedione","5-Hydroxynaphthalene-1,4-dione","5Hydroxynaphthalene
1,4dione",Regianin,Juglon,Nucin,"Walnut extract",5-Hydroxynaphthoquinone,5Hydroxynaphthoquinone,Akhnot,Yuglon,"8-Hydroxy-1,4-naphthoquinone","8Hydroxy1,4naphthoquinone","C.I. Natural Brown 7",1,T4010,
300038,Juglone,JUGLONE}

> <pdid>
PD002044

> <targets>
{Bacterial}

> <classes>
{antineoplastic,antifungal,Anti-infection}

> <pubchem_cids>
{3806}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
   -1.2919   -9.7516    0.0000 C   0  0
   -2.5026  -10.6153    0.0000 N   0  0
   -2.0346  -12.0404    0.0000 C   0  0
   -0.5346  -12.0357    0.0000 N   0  0
   -0.0756  -10.6076    0.0000 N   0  0
   -3.8971   -5.2551    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 15 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16727

> <plate>
PLATE 001

> <well>
J11

> <supplier_cmpd_name>
CC-115

> <ctcr_id>
11633

> <supplier_cmpd_id>
T3541

> <smiles>
CCN1C(=O)CNc2ncc(nc12)c1c(nc(cc1)c1ncn[nH]1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C11,cc-115,cc115,1228013-15-7,1228013157,CC115,UNII-FII75TFH5L,UNIIFII75TFH5L,FII75TFH5L,CHEMBL3586573,"1228013-15-7 (free base)","1228013157 (free base)","CC 115",SCHEMBL135765,SCHEMBL14877034,BCP16
702,EX-A3190,EXA3190,BDBM50093082,MFCD29036965,NSC793151,s7891,AKOS030526334,ZINC113191351,CCG-267869,CCG267869,CS-4561,CS4561,DB12740,T3541,CC-115}

> <pdid>

> <targets>
{DNA-PK,mTOR,PI3K¦Á}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{58298318}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.7140   -7.2404    0.0000 O   0  0
    1.2457   -5.8153    0.0000 C   0  0
    2.2461   -4.6976    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.8994   -8.0768    0.0000 C   0  0
    0.4744   -8.6791    0.0000 O   0  0
   -2.1980   -8.8260    0.0000 C   0  0
   -2.5101  -10.2931    0.0000 C   0  0
   -3.9368  -10.7564    0.0000 C   0  0
   -5.0513   -9.7525    0.0000 C   0  0
   -4.7392   -8.2853    0.0000 C   0  0
   -3.3125   -7.8221    0.0000 C   0  0
   -2.7027   -6.4525    0.0000 C   0  0
   -3.4449   -5.1490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 15  1  0
 24 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16728

> <plate>
PLATE 001

> <well>
J12

> <supplier_cmpd_name>
RG108

> <ctcr_id>
5780

> <supplier_cmpd_id>
T2038

> <smiles>
OC(=O)C(Cc1c[nH]c2ccccc12)N3C(=O)c4ccccc4C3=O

> <pd_targets>
{SSSIM,PKM,DNMT1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Writer,"DNA methyltransferase"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","2.1.1.- Methyltransferases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of carbohydrates","Post-translational protein modification","Glucose metabolism",SUMOylation,Glycolysis,"SUMO E3 ligases SUMOylate target proteins","SU
MOylation of DNA methylation proteins"}

> <broad_targets>
{DNMT1,DNMT3B}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{NSC401077,"DNA Methyltransferase Inhibitor",32675-71-1,32675711,"2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid","2(1,3dioxoisoindol2yl)3(1Hindol3yl)propanoic acid",MLS000757170,CHEMBL383
475,"2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-(1H-indol-3-yl)-propionic acid","2(1,3Dioxo1,3dihydroisoindol2yl)3(1Hindol3yl)propionic acid",NSC-401077,2-(1,2(1,3-Dioxo-1,3Dioxo1,3-dih,3dih,13302,S282
1,"NSC 401077",RG-108,RG108}

> <pdid>
PD003628

> <targets>
{"DNA Methyltransferase",Transferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{344265}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    6.4902   -5.2570    0.0000 C   0  0
    6.4931   -3.7570    0.0000 C   0  0
    7.7906   -4.5097    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0  2  0  0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -2.6021   -7.5017    0.0000 O   0  0
   -1.3032   -8.2519    0.0000 C   0  0
    7.7938   -3.0099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 13  1  0
 21 16  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  1
 27 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16729

> <plate>
PLATE 001

> <well>
J13

> <supplier_cmpd_name>
CC-223

> <ctcr_id>
11619

> <supplier_cmpd_id>
T3351

> <smiles>
CC(C)(c1ncc(cc1)c1cnc2c(n1)N(C(=O)CN2)[C@@H]1CC[C@H](CC1)OC)O

> <pd_targets>
{CSF1R,FLT4,MTOR,PIK3CA,PIK3C3,PIK3CB,PIK3CD,PI4KB,KCNH2,PIK3CG,MLST8,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Atypical protein kinase group","Voltage-gated potassium channel","
Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases",Atypical,"Lipid modifying kinases","Potassium channels","TK: Tyrosine kin
ase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-kinase family","1-phosphatidylinositol 4-kinase fam
ily","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth fact
or) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System",Metabolism,"Muscle contraction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Diseases of
 signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids","Cardiac conduction","Generic Transcription Pathway","Signaling by V
EGF","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Phase 3 - rapid repolarisation","Transcriptional Regulation by VENTX","VEGF l
igand-receptor interactions","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolis
m","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of 
PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 
Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{C22,cc-223,cc223,1228013-30-6,1228013306,Onatasertib,UNII-I8RA3543SY,UNIII8RA3543SY,I8RA3543SY,CHEMBL3586404,ATG-008,ATG008,"Onatasertib (USAN)",CC223,"compound 37 (PMID: 26083478)","onatasertib (pro
posed INN)",SCHEMBL138069,SCHEMBL153700,SCHEMBL800493,GTPL8914,SCHEMBL16272828,EX-A781,EXA781,BCP09,T3351,CC-223}

> <pdid>
PD051630

> <targets>
{mTOR,c-Fms,DNA-PK,FLT4,PI3K-¦Á,Apoptosis}

> <classes>
{DNA Damage/DNA Repair,Angiogenesis,PI3K/Akt/mTOR signaling,Tyrosine Kinase/Adaptors,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{58298316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.1882   -2.6401    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    1.7044    2.3130    0.0000 O   0  0
    4.1964    1.5037    0.0000 O   0  0
    3.6065    0.0000    0.0000 N   0  0
    9.5296   -1.9292    0.0000 C   0  0
    8.6479   -0.7156    0.0000 N   0  0
    9.1114    0.7110    0.0000 C   0  0
    7.8979    1.5926    0.0000 C   0  0
    6.6844    0.7109    0.0000 N   0  0
    7.1479   -0.7156    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16730

> <plate>
PLATE 001

> <well>
J14

> <supplier_cmpd_name>
Saccharin 1-methylimidazole (SMI)

> <ctcr_id>
11669

> <supplier_cmpd_id>
T6974

> <smiles>
O=C1c2c(cccc2)S(=O)(=O)N1.Cn1ccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACCHARIN 1METHYLIMIDAZOL","Saccharin 1-methylimidazole","Saccharin 1methylimidazole",482333-74-4,482333744,"1,1-Dioxide-1,2-benzisothiazol-3(2H)-one 1-methyl-1H-imidazole salt","1,1Dioxide1,2benziso
thiazol3(2H)one 1methyl1Himidazole salt",SCHEMBL3697403,BCP19838,EX-A2928,EXA2928,AK685836,BS-16856,BS16856,HY-112060,HY112060,CS-0043223,CS0043223,A16114,T6974,"Saccharin 1-methylimidazole (SMI)"}

> <pdid>

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9813926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    6.4643   -9.7605    0.0000 C   0  0
    6.4719   -8.2606    0.0000 N   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 N   0  0
   -2.5250   -7.5572    0.0000 C   0  0
   -1.6082   -6.3700    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
 19 29  1  0
 29 16  1  0
 29 30  2  0
 30 13  1  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16731

> <plate>
PLATE 001

> <well>
J15

> <supplier_cmpd_name>
URMC-099

> <ctcr_id>
11594

> <supplier_cmpd_id>
T6057

> <smiles>
CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1

> <pd_targets>
{MAP3K2,IGF1R,MAPK8,ROCK1,DLK1,MAP3K10,CDK1,SGK1,ROCK2,ABL1,CYP3A4,MAP3K9,MAPK14,NTRK2,FLT3,SYK,LCK,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,AURKB,MAP3K11,FLT1,LRRK2,ZAP70,MAPK1,MET,AURKC,CHUK
,AURKA,SRC,INSR,DAPK3,CDK2,IKBKB,NTRK1,KCNH2,SRPK2,CDKL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Kinase,"Cytochrome P450","Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 3","Potassium channels","STE protein kinase group","TK protei
n kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","Other protein kinase group","Voltage-gated po
tassium channel","STE protein kinase STE11 family","Tyrosine protein kinase InsR family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase MLK family","CMGC protei
n kinase CDK family","AGC protein kinase SGK family","Tyrosine protein kinase Abl family","Cytochrome P450 3A4","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine pr
otein kinase Syk family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","TKL protein kinase LRRK famil
y","Tyrosine protein kinase Met family","Other protein kinase IKK family","CAMK protein kinase DAPK family","CMGC protein kinase SRPK family","CMGC protein kinase CDKL family","STE protein kinase MEKK
2","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kin
ase AMPK subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Rece
ptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","STE11 fa
mily","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","DMPK family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","SGK family","Other protein kinases","Dea
th-associated kinase (DAPK) family","Voltage-gated potassium channels","SRPK family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Rho kinase","Mixed
 Lineage Kinase (MLK) family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","Aurora kinase (Aur) family","Leucine-rich repeat kinase (LRRK) family","ERK subfamily","IKK fami
ly","Type II RTKs: Insulin receptor family","MLK subfamily","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Developmental Biology","Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Programmed Cell Death","Muscle contraction","Signaling by Receptor Tyr
osine Kinases","Innate Immune System","Nervous system development","Signaling by NOTCH",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of signal transd
uction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Intracellular signaling by second messengers",Apoptosis,"Cardiac conduct
ion","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Toll-like Receptor Cascades","Axon guidance","Signaling by NOTCH1","Regulation of mitotic cell cycle","Generic Transcription P
athway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","Signaling by Insulin receptor","HIV Infection","M Phase","Oncogenic MAPK signaling","Si
gnaling by VEGF","Signaling by PTK6","TCR signaling","PIP3 activates AKT signaling","Caspase activation via extrinsic apoptotic signalling pathway","Phase 3 - rapid repolarisation","IGF1R signaling ca
scade","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Activated NOTCH1 Transmits Signal to the Nucleus","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulatio
n by TP53","Parasite infection","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Host Interactions of HIV
 factors","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","VEGF ligand-receptor interactions","PTK6 promotes HIF1A stabilization","Generation of second messenger molecules","Toll Like Rece
ptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Caspase activation via Dependence Receptors in the absence of ligand","IRS-related events triggered by IGF1R","MyD88 cascade initi
ated on plasma membrane","Sema4D in semaphorin signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Leishmania phagocytosis","Biosyn
thesis of maresins","Activation of TRKA receptors","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease path
ogenesis","Mitotic Anaphase","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","MyD88-independent TLR4 cascade","Signalling to ERKs",PI5P,"PP2A and IER3 Regu
late PI3K/AKT Signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degr
adation","FCGR3A-mediated phagocytosis","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Regulatio
n of TP53 Activity through Phosphorylation","Signalling to RAS","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","p38MAPK events","ARMS-mediate
d activation","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDKL2,DAPK3,FLT3,LRRK2,MAP3K10,MAP3K11,MAP3K2,MAP3K9,SRPK2}

> <broad_moa>
{"mixed lineage kinase inhibitor"}

> <synonyms>
{RMC09,HMS3674I17,BCP11155,URMC-099,URMC099,1229582-33-5,1229582335,CHEMBL2436978,C27H27N5,"compound 1 (PMID 24044867)",SCHEMBL722076,GTPL8106,"URMC 099;URMC099",SYN1211,EX-A1276,EXA1276,BDBM50441567,
MFCD28168077,s7343,ZINC68243575,CCG-268902,CCG268902,NCGC00386408-03,NCGC0038640803,AC-33141,AC33141,AS-16339,AS16339,DA-,DA,T6057}

> <pdid>
PD003213

> <targets>
{LRRK2,"Aurora A","Aurora B","Aurora C",Abl1,CDK1,CDK2,c-Met,DLK,IGF-1R,"Insulin Receptor",MEKK2,MLK1,MLK2,MLK3,ROCK1,ROCK2,SGK,SGK1,Lck,Syk,TrkA,TrkB,VEGFR1/FLT1,Autophagy,"Mixed Lineage Kinase"}

> <classes>
{Cell Cycle/Checkpoint,Angiogenesis,Autophagy,DNA Damage/DNA Repair,MAPK,Metabolism,Tyrosine Kinase/AdaptorsChromatin/EpigeneticCytoskeletal SignalingStem Cells,MAPK/ERK Pathway}

> <pubchem_cids>
{54764565}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16732

> <plate>
PLATE 001

> <well>
J16

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
T1558

> <smiles>
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2

> <pd_targets>
{MAOB,APP,CYP1B1,RELA,DPP4,CYP19A1,CA2,CA4,KDM4E,STK33,TYR,POLB,MAL12,MAPT,RORC,ALDH1A1,HPGD,TP53,HTT,GFER,MAOA,NQO2,PTGS2,PTGS1,CA6,CA12,CA7,CA15,SIRT1,TTR,CA3,CA14,LMNA,RAB9A,SMN1,HIF1A,BLM,CYP3A4,H
SD17B10,KMT2A,MEN1,AKR1B1,ADRA1D,VACV_BRZ_SERRO2_026,PPO2,CA5B,CA13,AMPC,GAA,PRKCZ,NPC1,PAK1,PPARG,AHR,CA9,CA5A,CA1,PMP22,KDM1A,PYK,NFKB1,NFKB2,CYP1A1,PIK3CB,TRPA1,MTOR,PIK3CA,NOS2,SLC6A2,CYP2C19,ABCB
1,ODC1,CYP1A2,CYP2C9,ABL1,BCR,MYC,ESR1,TERT,NFE2L2,ALOX5,CBR1,AKT1,YARS1,CYP2D6,LEF,THPO,ALOX15,PKM,USP2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,"Ion channel",Oxidored
uctase,"Cytochrome P450",Protease,Lyase,Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Electrochemical transporter","P
rimary active transporter",Ligase,"Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 19","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Histone deacety
lase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","SLC superfamily of solute carrie
rs","Cytochrome P450 family 2","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 1B","Serine protease SC clan","Cytochrome P450 family 19A","Jumonji domain-containi
ng","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","HDAC class III","Tudor domain","Cytochrome P450 family 3A","Monoamine receptor","AGC protein kinase group","STE protein 
kinase group","Nuclear hormone receptor subfamily 1 group C","Lysine-specific demethylase","Cytochrome P450 family 1A","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Cyto
chrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 1B1","Serine protease S9B subfamily","Cytochrome P450 19A1","CAMK protein kinase unique family",
"Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","AGC protein kinase PKC family","STE protein kinase STE20 family","Nuclear hormone receptor subfamil
y 1 group C member 3","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Atypical protein kinase BCR family","Nuclear hormone receptor subfamily 
3 group A member 1","AGC protein kinase AKT family","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Atypical protein kinase FRAP subfamily","Metallo protease","Cysteine pr
otease","Cytochrome P450 family 2D","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Catecholamine turnover","Cytochrome P450","Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","Kina
ses (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Eicosanoid turnover",Transthyretin,"G protein-coupled receptors","3.2.1.- Glycosidases","SLC superfamily of solute carriers","A
ryl hydrocarbon receptor","Voltage-gated ion channels","L-Arginine turnover","ATP-binding cassette transporter family","Carboxylases and decarboxylases","Transcription factors","CYP1 family","SC: Seri
ne (S) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases",Cyclooxygenase,"3.5.1.- Histone deacetylases (HDACs)","CYP3 family",Adrenoceptors,"AGC: Containing PKA",PKG,"PKC families","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","1C. Peroxisome proliferator-activated receptors","Lipid modifying kinases","Transient Receptor Potential channels",Atypical,"Nitric oxide synthases","SLC
6 neurotransmitter transporter family","CYP2 family: drug metabolising subset","ABCB subfamily",Decarboxylases,"Steroid hormone receptors","Basic leucine zipper domain TFs",Lipoxygenases,"S9: Prolyl o
ligopeptidase","CAMK-unique family","Protein kinase C (PKC) family","STE20 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Monoamine transporter subfamily","3A. Estrogen receptors","Akt (Protein kinase B","PKB) family","Iota subfamily","PAKA subfamily","FRAP subfamily","2.7.1.40 Pyruvate kinases","CA: Cysteine (C) Pep
tidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of proteins","Transport of small molecules","DNA Repair","Neuronal System","Gene expression (Transcription)","Cell Cycle","Protein localization","Signal Transdu
ction","Metabolism of RNA","Cellular responses to external stimuli",Disease,"Developmental Biology","Biological oxidations","Innate Immune System","Peptide hormone metabolism","O2/CO2 exchange in eryt
hrocytes","Metabolism of amino acids and derivatives","Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","
Mitochondrial protein import","Reversible hydration of carbon dioxide","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","Cellular responses to stress","DNA Double-
Strand Break Repair","Diseases of metabolism","Signaling by Nuclear Receptors","Plasma lipoprotein assembly",remodeling,"and clearance","Nervous system development","Cytokine Signaling in Immune syste
m","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Diseases of signal transduction by growth factor receptors and second messengers","I
nfectious disease","Disorders of transmembrane transporters","Abacavir transport and metabolism","Chromosome Maintenance",Translation,"Phase I - Functionalization of compounds","Toll-like Receptor Cas
cades","Incretin synthesis",secretion,"and inactivation","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Resolution of Abasic Sites (AP sites)","Neurotransmitter recep
tors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Fatty acid metabolism","GPCR downs
tream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino acid catabolism","Metabolism of steroids","GPCR ligand b
inding","Diseases of carbohydrate metabolism","ESR-mediated signaling","Plasma lipoprotein clearance","Axon guidance","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","PIP3 activates AKT signaling","Signaling by Insulin receptor","Stimuli-sensing channels","Signaling by FGFR in disease","Infection with Mycobacterium tuberculosis","SLC transporter disorde
rs","Abacavir transmembrane transport","Metabolism of polyamines","Mitotic G1 phase and G1/S transition","Telomere Maintenance","tRNA Aminoacylation","Amine Oxidase reactions","Toll Like Receptor 5 (T
LR5) Cascade","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Tran
scriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","FOXO-mediated transcription","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","RHOBTB
 GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones"
,"Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Extra-nuclear estrogen signaling","LDL clearance","EPH-Ephrin signaling","Regulation of gene expression by Hypoxia-inducible Factor
","Interleukin-12 family signaling","PTEN Regulation","Insulin receptor signalling cascade","TRP channels","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Response of Mtb to phag
ocytosis","Defective SLC6A2 causes orthostatic intolerance (OI)","Regulation of ornithine decarboxylase (ODC)","G0 and Early G1","Transcriptional regulation by RUNX1","Extension of Telomeres","Cytosol
ic tRNA aminoacylation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 cascade initiated on plasma membrane","Endogenous sterols","PCNA-Dependent Long Patch Base Exc
ision Repair","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of MEC
P2 expression and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of FOXO transcriptional activity by acetylation","Visual phototransductio
n","Mitotic Anaphase","RHOBTB3 ATPase cycle","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Pregnenolone biosynthesis","Amine ligand-binding receptors","Glycogen storage dise
ase type II (GAA)","Estrogen-stimulated signaling through PRKCZ","EPHB-mediated forward signaling","MECP2 regulates transcription factors","Interleukin-12 signaling","Regulation of PTEN gene transcrip
tion",Xenobiotics,"IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Suppression of phagosomal maturation","Transcription of E2F targets under negative control
 by DREAM complex","RUNX1 regulates estrogen receptor mediated transcription","Telomere Extension By Telomerase","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of 
AMPK downstream of NMDARs","Stabilization of p53","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Biosynthesis
 of maresin-like SPMs",Adrenoceptors,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by c
ytosolic FGFR1 fusion mutants","Inhibition of nitric oxide production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series r
esolvins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degr
adation",Hemostasis,"Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Glucose metabolism
","Uptake and function of anthrax toxins",Glycolysis,"Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSNK2A1,NQO2,PTGS1,PTGS2}

> <broad_moa>
{"cytochrome P450 inhibitor","SIRT activator"}

> <synonyms>
{resveratrol,501-36-0,501360,trans-resveratrol,transresveratrol,"3,4',5-Trihydroxystilbene","3,4',5Trihydroxystilbene","(E)-5-(4-Hydroxystyryl)benzene-1,3-diol","(E)5(4Hydroxystyryl)benzene1,3diol","3
,5,4'-Trihydroxystilbene","3,5,4'Trihydroxystilbene",(E)-resveratrol,(E)resveratrol,"3,4',5-Stilbenetriol","3,4',5Stilbenetriol","5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxyph
enyl)ethenyl)benzene1,3diol",Resvida,3,4',T1558,SAM001246888,1502223,Resveratrol,CPD000058206,RESVERATROL}

> <pdid>
PD001353

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal,IKK,Keap1-Nrf2,Mitophagy,Sirtuin}

> <classes>
{antifungal,antibacterial,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{445154}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16733

> <plate>
PLATE 001

> <well>
J17

> <supplier_cmpd_name>
Clofarabine

> <ctcr_id>
7109

> <supplier_cmpd_id>
T0297

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <pd_targets>
{RRM2,PDE2A,RRM1,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphodiesterase,Transferase,"Phosphodiesterase 2","Phosphodiesterase 2A"}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases","Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,Metabolism,Mitotic,"Platelet homeostasis","Metabolism of nucleotides","Mitotic G1 phase and G1/S transition","Nitric oxide stimulates guanylate cyclase","Interconversion of nu
cleotide di- and triphosphates","G1/S Transition","cGMP effects","G1/S-Specific Transcription","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/
E2F1"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Clofarabine,123318-82-1,123318821,Clolar,Evoltra,Clofarex,CAFdA,Cl-F-Ara-A,ClFAraA,C1-F-Ara-A,C1FAraA,UNII-762RDY0Y2H,UNII762RDY0Y2H,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-a
mine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)9Hpurin6amine,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)adenine,CHEBI:681569,762RDY0Y2H,
T0297,S1218,clofarabine}

> <pdid>
PD001322

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{119182}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  0
 14 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16734

> <plate>
PLATE 001

> <well>
J18

> <supplier_cmpd_name>
Vitamin D2

> <ctcr_id>
2433

> <supplier_cmpd_id>
T1086

> <smiles>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C

> <pd_targets>
{GROES,GROL,HSPD1,HSPE1,TGR,AMPC,TST,ABCB11,VDR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,C
ACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Ion channel",Hydrolase,Transferase,"Primary active transporter","Nuclear receptor","Voltage-gated ion chann
el","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 
group I member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of amino acids and derivatives","Metabolism of lipids","Post-translational protein modification","Sulfur amino acid metabolism","Metabolism of steroids
",SUMOylation,"Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Sulfide oxidation to sulfate","Synthesis of bile acids and bi
le salts","SUMOylation of intracellular receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin analog"}

> <synonyms>
{50-14-6,50146,Ostelin,VD2-D3,VD2D3,"Vitamin D2 (Ergocalciferol)",Viosterin,Crtron,"5,6-trans-Vitamin D2","5,6transVitamin D2",1217448-46-8,1217448468,SCHEMBL3228643,"Ergocalciferol (Vitamin D2)-d6","
Ergocalciferol (Vitamin D2)d6",1311259-89-8,1311259898,51744-66-2,51744662,BCP03946,MCULE-6975405195,MCULE6975405195,DB-051734,DB051734,FT-0675838,FT0675838,"Oleovitamin D2;E",S4035,"Vitamin D2"}

> <pdid>
PD002348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3249}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16735

> <plate>
PLATE 001

> <well>
J19

> <supplier_cmpd_name>
Azelaic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T0926

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    7.7950   -1.5087    0.0000 O   0  0
    6.4971   -0.7566    0.0000 C   0  0
    6.4995    0.7434    0.0000 C   0  0
    5.2017    1.4955    0.0000 C   0  0
    3.9014    0.7475    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    5.2040    2.9962    0.0000 N   0  0
    6.5031    3.7463    0.0000 C   0  0
    6.5031    5.2463    0.0000 C   0  0
    5.2040    5.9963    0.0000 O   0  0
    3.9050    5.2463    0.0000 C   0  0
    3.9050    3.7463    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16736

> <plate>
PLATE 001

> <well>
J20

> <supplier_cmpd_name>
NU7441

> <ctcr_id>
4863

> <supplier_cmpd_id>
T6276

> <smiles>
O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6

> <pd_targets>
{PIK3CG,BRDT,BRD4,PRKDC,MTOR,PIK3CB,PIK3CA,PIK3CD,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Ion channel",Transferase,Reader,Kinase,"Voltage-gated ion channel",Bromodomain,"Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated pota
ssium channel","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Bromodomain-containing proteins","Chromatin modifying enzymes","Voltage-gated ion channels","Lipid modifying kinases","Non-enzym
atic BRD containing proteins","Enzymatic bromodomain-containing proteins",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Bromodomain kinase (BRDK) family","Phos
phatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Gene expression (Transcription)","Signal Transduction","Muscle contraction","Metabolism of lipids","Infectious disease","Innate Immune System","RNA Polymerase II T
ranscription","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Cardiac conduction","Ph
ospholipid metabolism","SARS-CoV Infections","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by FGFR in disease","Signaling by
 Interleukins","Phase 3 - rapid repolarisation","PI Metabolism","Potential therapeutics for SARS","STING mediated induction of host immune responses","Transcriptional Regulation by TP53","Insulin rece
ptor signalling cascade","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Synthesis of PIPs at the plasma membrane","IRF3-mediated induction of type I IFN","Regulati
on of TP53 Activity","IRS-mediated signalling","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cyto
solic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PRKDC}

> <broad_moa>
{"DNA dependent protein kinase inhibitor"}

> <synonyms>
{503468-95-9,503468959,NU7441,NU-7441,"NU 7441",KU-57788,KU57788,"NU7441 (KU-57788)","NU7441 (KU57788)",8-(4-Dibenzothienyl)-2-(4-morpholinyl)-4H-1-benzopyran-4-one,8(4Dibenzothienyl)2(4morpholinyl)4H
1benzopyran4one,NU-7432,NU7432,"KU 57788",8-dibenzothiophen-4-yl-2-morpholin-4-ylchromen-4-one,8dibenzothiophen4yl2morpholin4ylchromen4one,8-dibenzothiophen-4-yl-2-morp,8dibenzothiophen4yl2morp,T6276,
SY-KU57788,S2638,"KU57788    (NU7441)"}

> <pdid>
PD010903

> <targets>
{DNA-PK,PI3K}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{11327430}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  1  0            999 V2000
    7.5987   -6.3787    0.0000 Cl  0  5
   -2.8348  -14.2572    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -0.3655  -13.4502    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0  2  0  0  0
   -3.7665  -11.4042    0.0000 N   0  0
   -1.2966  -10.5966    0.0000 C   0  0
    0.1711  -10.9062    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987   -6.3787    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 14  1  0
 24 17  2  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16737

> <plate>
PLATE 001

> <well>
J21

> <supplier_cmpd_name>
Valacyclovir hydrochloride

> <ctcr_id>
2524

> <supplier_cmpd_id>
T1087

> <smiles>
[Cl-].CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{"VALACICLOVIR HYDROCHLORIDE",Prestw-1505,Prestw1505,"VALACYCLOVIR HYDROCHLORIDE","Valacyclovir hydrochloride","Valganciclovir HCl",SAM001246749,S1876,T1087,1505368,CPD000469208}

> <pdid>

> <targets>
{Others}

> <classes>
{antiviral}

> <pubchem_cids>
{60772,67201313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16738

> <plate>
PLATE 001

> <well>
J22

> <supplier_cmpd_name>
Floxuridine

> <ctcr_id>
2655

> <supplier_cmpd_id>
T0964

> <smiles>
OCC1OC(CC1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxyuridine,"5 Fluoro 2' deoxyuridine",Floxuridin,FdUrd,Deoxyfluorouridine,"NSC 27640","Uridine, 2'-deoxy-5-fluoro-","Uridine, 2'deoxy5fluoro","Uridine, 2' deoxy 5 
fluoro",2968-28-7,2968287,"2968 28 7",5-FUD,5FUD,27640,SAM002589947,Floxuridine,CPD001496941}

> <pdid>
PD001094

> <targets>
{}

> <classes>
{"Thymidylate synthetase inhibitor"}

> <pubchem_cids>
{3363}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16739

> <plate>
PLATE 001

> <well>
K3

> <supplier_cmpd_name>
SQ 22536

> <ctcr_id>
12014

> <supplier_cmpd_id>
T2172

> <smiles>
Nc1ncnc2n(cnc12)C1CCCO1

> <pd_targets>
{ADORA2A,ADORA2B,PI4K2A,PI4K2B,PI4KA,PI4KB,BLM,ALDH1A1,ADORA1,KMT2A,MEN1,APEX1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Transferase,Oxidoreductase,Protease,Reader,"Small molecule receptor (family A GPCR)","Cysteine protease",Bromod
omain,"Nucleotide-like receptor (family A GPCR)","Cysteine protease CA clan","Adenosine receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Biological oxidations","Signaling by GPCR","Base Excision Repair","Homology Directed Repair","Phase I - Functionalizati
on of compounds","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Class A/1 (Rhodopsin-l
ike receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","PCNA-Dependent Lon
g Patch Base Excision Repair","Homologous DNA Pairing and Strand Exchange","Adenosine P1 receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADCY1}

> <broad_moa>
{"adenylyl cyclase inhibitor"}

> <synonyms>
{17318-31-9,17318319,9-(tetrahydrofuran-2-yl)-9h-purin-6-amine,9(tetrahydrofuran2yl)9hpurin6amine,SQ22536,"SQ 22536",9-(Tetrahydro-2-furanyl)-9H-purin-6-amine,9(Tetrahydro2furanyl)9Hpurin6amine,"Sq 22
,536",9-(Tetrahydrofuryl)adenine,9(Tetrahydrofuryl)adenine,SQ-22536,"9H-Purin-6-amine, 9-(tetrahydro-2-furanyl)-","9HPurin6amine, 9(tetrahydro2furanyl)",9-THF-Ade,9THFAde,6-Amino-9-(tetrahydro-2-fu,6A
mino9(tetrahydro2fu,T2172}

> <pdid>
PD002596

> <targets>
{"adenylate cyclase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5270}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
   21.8295   -2.9246    0.0000 O   0  0
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0  2  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    0.0000 C   0  0
    7.4261    2.7573    0.0000 C   0  0
    8.2091    1.4779    0.0000 N   0  0
    9.3038    0.6568    0.0000 C   0  0  2  0  0  0
    8.6470   -0.6386    0.0000 C   0  0
    7.4976   -1.3319    0.0000 C   0  0
    8.4646    0.0000    0.0000 C   0  0  1  0  0  0
   10.2526    0.0000    0.0000 C   0  0
   11.2014   -0.8028    0.0000 C   0  0  2  0  0  0
   10.9459    0.6933    0.0000 C   0  0
   11.9637   -2.0832    0.0000 O   0  0
   11.2304   -3.3927    0.0000 C   0  0
    9.7306   -3.4119    0.0000 O   0  0
   11.9971   -4.6829    0.0000 C   0  0
   13.4977   -4.6606    0.0000 C   0  0
   14.2291   -3.3510    0.0000 O   0  0
   11.2638   -5.9924    0.0000 C   0  0
   12.0281   -7.2831    0.0000 C   0  0
   11.2926   -8.5904    0.0000 C   0  0
    9.7927   -8.6071    0.0000 C   0  0
    9.0283   -7.3164    0.0000 C   0  0
    9.7638   -6.0092    0.0000 C   0  0
   18.0295   -1.4246    0.0000 O   0  0
   18.0295   -2.9246    0.0000 S   0  0
   18.0295   -4.4246    0.0000 O   0  0
   16.7303   -3.6742    0.0000 O   0  0
   19.3288   -3.6742    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  7  6  1  6
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 28 27  1  6
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 30 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16740

> <plate>
PLATE 001

> <well>
K4

> <supplier_cmpd_name>
Hyoscyamine sulfate hydrate

> <ctcr_id>
7174

> <supplier_cmpd_id>
T4S1619

> <smiles>
O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tropine,Pseudotropine,8-Methyl-8-azabicyclo(3.2.1)octan-3-ol,8Methyl8azabicyclo(3.2.1)octan3ol,120-29-6,120296,3-Tropanol,3Tropanol,endo-8-methyl-8-azabicyclo(3.2.1)octan-3-ol,endo8methyl8azabicyclo(
3.2.1)octan3ol,Tropanol,7432-10-2,7432102,3.alpha.-Tropanol,3.alpha.Tropanol,Tropin,"N-Tropine (trans)","NTropine (trans)","8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, endo-","8Azabicyclo(3.2.1)octan3ol
, 8methyl, endo",NSC43870,T0375L,T4S1619,T0375L2,S2130,"Atropine sulfate monohydrate","Hyoscyamine sulfate hydrate","Atropine sulfate",Atropine}

> <pdid>
PD002296

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{8424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    5.0987   -2.4129    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16741

> <plate>
PLATE 001

> <well>
K5

> <supplier_cmpd_name>
Adenosine 5'-monophosphate monohydrate

> <ctcr_id>
5587

> <supplier_cmpd_id>
T0853L

> <smiles>
O.Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

> <pd_targets>
{PKM,PYK,RXFP1,CCK,FBP1,DNPH1,SRC,TRPM2,P2RY1,P2RY11,TRPM4,P2RY2,PRKAA1,PRKAB1,PRKAG1,AK2,ADORA2A,POL,PRKAA2,PRKAB2,PRKAG2,PRKAG3,SMN1,LDHA,ADORA1,CREB1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Ion channel","Epigenetic regulator","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Voltage-gated ion channel
",Protease,Reader,Oxidoreductase,"Peptide receptor (family A GPCR)","Protein Kinase","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Aspartic protease","Methyl-lysine
/arginine binding protein","Protein kinase regulatory subunit","Relaxin-like peptide receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Monoamine-derivativ
e receptor (family A GPCR)","CAMK protein kinase group","Aspartic protease AA clan","Tudor domain","Relaxin receptor","Tyrosine protein kinase Src family","Purine receptor","Melatonin receptor","CAMK 
protein kinase CAMK1 family","Adenosine receptor","Aspartic protease A2A subfamily","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Relaxin family peptide receptors"
,"Receptor kinases","Transient Receptor Potential channels","P2Y receptors","Receptor guanylyl cyclase (RGC) family","Adenosine receptors","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyr
osine kinase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","CAMK-like (CAMKL) family","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamily","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Transport of small molecules","Metabolism of RNA","Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Infectious disease","Signa
ling by GPCR","Metabolism of nucleotides","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Metabolism of non-coding RNA","The citric acid (TCA) cycle and respiratory electron transpor
t","Innate Immune System","RNA Polymerase II Transcription","Glucose metabolism","Leishmania infection","GPCR ligand binding","Nucleobase catabolism","Signaling by NTRKs","Stimuli-sensing channels","I
nterconversion of nucleotide di- and triphosphates","snRNP Assembly","Pyruvate metabolism and Citric Acid (TCA) cycle","Toll-like Receptor Cascades","Generic Transcription Pathway",Glycolysis,"Leishma
nia parasite growth and survival","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"Purine catabolism","Signaling by NTRK1 (TRKA)","TRP channels","Pyruvate metabolism","Toll Like Receptor 5 (TLR
5) Cascade","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","Signalling to ERKs","Nucleotide-like (purinerg
ic) receptors","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Signalling to RAS","P2Y receptors","Adenosine P1 re
ceptors","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
{ACSL1,ACSS1,ACSS2,ADCY1,ADK,CREB1,FBP1,HINT1,PDE4B,PDE4D,PIM1,PRKAA1,PRKAB1,PRKAB2,PYGL,TRPM4}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW35,"RESTW 35","Adenosine 5'-monophosphate monohydrate","Adenosine 5'monophosphate monohydrate","Adenosine 5' monophosphate monohydrate",18422-05-4,18422054,"18422 05 4","5'-Adenylic acid, hydrat
e (1:1)","5'Adenylic acid, hydrate (1:1)",5',Prestw-356}

> <pdid>
PD001648

> <targets>
{AMPK}

> <classes>
{}

> <pubchem_cids>
{6419976}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16742

> <plate>
PLATE 001

> <well>
K6

> <supplier_cmpd_name>
Methacholine Chloride

> <ctcr_id>
2790

> <supplier_cmpd_id>
T1682

> <smiles>
[Cl-].CC(C[N+](C)(C)C)OC(C)=O

> <pd_targets>
{CHRM4,CHRM2,CHRM3,CHRM1,DRD5,GALR3,BLM,MAPT,CHRM5,TSHR,LEF}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Family A G protein-coupled receptor",Protease,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Metallo protease","Mo
noamine receptor","Short peptide receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Acetylcholine receptor","Dopamine receptor","Galanin receptor","Metallo protease M34 fam
ily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","Galanin receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Neuronal System","Signaling by GPCR","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","GPCR ligand binding","L
eishmania infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Class A/1 (Rhodopsin-like receptors)","Leish
mania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax
 toxins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","HDR through Homologous Recombination (HRR)","Post NMD
A receptor activation events","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM2,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Methacholine chloride",62-51-1,62511,"Acetyl-beta-methylcholine chloride","Acetylbetamethylcholine chloride",Provocholine,"Mecholyl chloride","Methacholine (chloride)","Acetyl-2-methylcholine Chlori
de","Acetyl2methylcholine Chloride","1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride","1Propanaminium, 2(acetyloxy)N,N,Ntrimethyl, chloride",(2-Aceto,(2Aceto,T1682,1500391,Prestw-759,"Methac
holine Chloride","METHACHOLINE CHLORIDE"}

> <pdid>
PD009277

> <targets>
{mAChR}

> <classes>
{diagnostic aid,cholinergic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 32  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2086   -5.2165    0.0000 O   0  0
    5.7004   -5.3733    0.0000 C   0  0
    6.3105   -4.0030    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 12 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26  7  1  0
  3 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16743

> <plate>
PLATE 001

> <well>
K7

> <supplier_cmpd_name>
(+)-Corynoline

> <ctcr_id>
12015

> <supplier_cmpd_id>
T6S2356

> <smiles>
CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{+)CORYNOLIN,DB-050217,DB050217,T6S2356,(+)-Corynoline}

> <pdid>
PD086978

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{185284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  0
   15.4771   -2.2291    0.0000 C   0  0
   14.1962   -3.0096    0.0000 N   0  3
   14.1609   -4.5092    0.0000 C   0  0
   14.1962   -1.5096    0.0000 C   0  0
   12.8971   -0.7596    0.0000 C   0  0
   11.5981   -1.5096    0.0000 C   0  0
   11.5981   -3.0096    0.0000 C   0  0
   12.8971   -3.7596    0.0000 C   0  0
   10.2968   -0.7618    0.0000 C   0  0
    8.9981   -1.5141    0.0000 C   0  0
    7.6964   -0.7687    0.0000 C   0  0
    6.4000   -1.5232    0.0000 C   0  0
    6.4052   -3.0232    0.0000 C   0  0
    7.7068   -3.7687    0.0000 C   0  0
    9.0032   -3.0142    0.0000 C   0  0
   10.2942    0.7389    0.0000 C   0  0
    8.9948    1.4885    0.0000 C   0  0
    8.9943    2.9885    0.0000 C   0  0
   10.2930    3.7390    0.0000 C   0  0
   11.5923    2.9895    0.0000 C   0  0
   11.5929    1.4895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
 12 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   4  -1   8   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16744

> <plate>
PLATE 001

> <well>
K8

> <supplier_cmpd_name>
Diphemanil mesylate

> <ctcr_id>
675

> <supplier_cmpd_id>
T0594

> <smiles>
CO[S]([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIPHEMANIL METHYLSULFATE",62-97-5,62975,"Diphemanil metilsulfate",Prantal,"Diphenmanil methylsulfate","Diphemanil mesylate",Diphenmethanil,Demotil,Nivelon,Nivelona,Talpran,Variton,"Diphenmanil (meth
ylsulfate)","Diphemanil methosulfat",T0594,S4034,Prestw-79,"Diphemanil Methylsulfate","Diphemanil methylsulfate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.6045    1.0792    0.0000 C   0  0
   -6.9927    2.5281    0.0000 C   0  0
   -5.5438    2.9163    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987    0.7079    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16745

> <plate>
PLATE 001

> <well>
K9

> <supplier_cmpd_name>
Tebanicline hydrochloride

> <ctcr_id>
12016

> <supplier_cmpd_id>
T3720

> <smiles>
Clc1ncc(OC[C@H]2CCN2)cc1.Cl

> <pd_targets>
{CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,CHRNA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Acetylcholine binding and downstream events","Postsynaptic nicotinic acety
lcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tebanicline hydrochloride","Tebanicline HCl",203564-54-9,203564549,UNII-48U2WUT775,UNII48U2WUT775,"Tebanicline (hydrochloride)",48U2WUT775,"203564-54-9 (HCl)","203564549 (HCl)","5-(((2R)-azetidin-2-
yl)methoxy)-2-chloropyridine hydrochloride","5(((2R)azetidin2yl)methoxy)2chloropyridine hydrochloride","ABT-594 hydrochloride","ABT594 hydrochloride",AB,T3720}

> <pdid>
PD048119

> <targets>
{nAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72193963}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16746

> <plate>
PLATE 001

> <well>
K10

> <supplier_cmpd_name>
Carbaryl

> <ctcr_id>
12017

> <supplier_cmpd_id>
T0790

> <smiles>
CNC(=O)Oc1cccc2ccccc12

> <pd_targets>
{HSD17B10,AO-ACHE,ALDH1A1,FTL,ACE2,ACHE,KLK5,GAA,ACE1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase,Hydrolase,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Peptidases and proteinases","3.2.1.- Glycosidases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Developmental Biology",Disease,"Metabolism of amino acids and derivatives","Biological oxidations","Membrane Trafficking","Metabolism of lipids",Keratinizatio
n,"Diseases of metabolism","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Phospholipid metabolism","Formation of the cornified
 envelope","Diseases of carbohydrate metabolism","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Glycerophospholipid biosynthesis","Glycogen storage diseases","Synthesis of PC","Glycogen st
orage disease type II (GAA)"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{1-Naphthyl-N-methyl-karbamat,1NaphthylNmethylkarbamat,Laivin,CARBARYL,Carbaril,63-25-2,63252,Sevin,"1-Naphthyl N-methylcarbamate","1Naphthyl Nmethylcarbamate","naphthalen-1-yl methylcarbamate","napht
halen1yl methylcarbamate","1-Naphthyl methylcarbamate","1Naphthyl methylcarbamate",Arilat,Caprolin,Carbatox,Carbavur,Carylderm,Menaphtam,1-Naphthalenol,1Naphthalenol,methylcarbama,T0790,Carbaryl}

> <pdid>
PD001177

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6129}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    7.5987    0.0000    0.0000 H   0  3
    5.0987    0.0000    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 17 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16747

> <plate>
PLATE 001

> <well>
K11

> <supplier_cmpd_name>
Tacrine hydrochloride hydrate

> <ctcr_id>
1504

> <supplier_cmpd_id>
T2191

> <smiles>
[H+].[Cl-].Nc1c2CCCCc2nc3ccccc13

> <pd_targets>
{THRB,CYP1A2,ACHE,CYP2D6,BCHE,AMPC,HSD17B10,LMNA,TSHR,LEF,MAPK1,ALDH1A1,NFKB1,CYP2C19,ALOX15,MAOA,OPRM1,SLC6A2,HNMT,CHRM2,CHRM1,CHRM3,CHRM4,CHRM5,CHRNE,SLC6A4,HTR2A,RORC,CHAT,ABCC4,KDM4E,CYP3A4,SLC6A3
,ADRA1A,APP,MAOB,FABP6,FABP1,SLC22A2,SLC22A1,GRIN1,GRIN2A,GRIN2B,SLC47A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,"Ion channel","Epigenetic regulator","Unclassified protein","Auxiliary transport protei
n","Nuclear receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Protease,Kinase,"Electrochemical transporter",Transferase,"Ligand-gated ion channel","Primary act
ive transporter",Eraser,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Metallo pro
tease","Protein Kinase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","ATP-binding cassette","Lysine demethylase","Cytochrome P450 f
amily 3","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Glycohormone receptor","Metallo protease MAE clan","CMG
C protein kinase group","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Monoamine receptor","Nicotinic acetylcholine receptor epsilon 
subunit","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Jumonji domain-containing","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","NMDA receptor"
,"SLC47 family of multidrug and toxin extrusion transporters","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 1A1","Cytochrome P450 2D6","Metallo protease M34 family","CMGC pr
otein kinase MAPK family","Cytochrome P450 2C19","Opioid receptor","Acetylcholine receptor","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenerg
ic receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","Nuclear hormone receptors","Cytochrome P450","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Eico
sanoid turnover","Catecholamine turnover","SLC superfamily of solute carriers","Ligand-gated ion channels","ATP-binding cassette transporter family","Chromatin modifying enzymes","Fatty acid-binding p
roteins","1A. Thyroid hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Opioid re
ceptors","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orphans","ABCC
 subfamily","1.14.11.- Histone demethylases","CYP3 family",Adrenoceptors,"SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Mitogen-a
ctivated protein kinases (MAP kinases)","Monoamine transporter subfamily","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Neuronal System","Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Post-tran
slational protein modification","Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Innate Immune System","Cytokine Signaling in Im
mune system","Signaling by GPCR","Disorders of transmembrane transporters","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","
SLC-mediated transmembrane transport",SUMOylation,"Phase I - Functionalization of compounds","Phospholipid metabolism","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Uptake a
nd actions of bacterial toxins","Toll-like Receptor Cascades","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","SLC transporter diso
rders","Selenoamino acid metabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","Generic Transcription Pathway","Response to e
levated platelet cytosolic Ca2+","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","SUMO E3 ligases SU
MOylate target proteins","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and functi
on of anthrax toxins","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Amine Oxidase reactions","G alpha (i) signalling ev
ents","Defective SLC6A2 causes orthostatic intolerance (OI)","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Class A/1 (Rhodopsin-like receptors)","Acetylcholine binding and downstream events","
Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX3","Platelet degranulation","Biosynthesis of DHA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile 
(PKDYS)","Bile acid and bile salt metabolism","PPARA activates gene expression","Organic cation/anion/zwitterion transport","SUMOylation of intracellular receptors",Xenobiotics,"Synthesis of PC","Mito
tic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Biogenic amines
 are oxidatively deaminated to aldehydes by MAOA and MAOB","Opioid Signalling","Amine ligand-binding receptors","Postsynaptic nicotinic acetylcholine receptors","RUNX3 Regulates Immune Response and Ce
ll Migration","Biosynthesis of maresins","Recycling of bile acids and salts","Organic cation transport","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear E
nvelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and r
esolvins","G-protein activation","Muscarinic acetylcholine receptors","Highly sodium permeable postsynaptic acetylcholine nicotinic receptors","Serotonin receptors","Biosynthesis of maresin-like SPMs"
,Adrenoceptors,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAP
K targets","ERKs are inactivated"}

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{SPECTRUM2300104,"Tacrine hydrochloride",1684-40-8,1684408,"1,2,3,4-tetrahydroacridin-9-amine hydrochloride","1,2,3,4tetrahydroacridin9amine hydrochloride","Tacrine HCl",Hydroaminacrine,Romotal,Tenakr
in,"9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE","9AMINO1,2,3,4TETRAHYDROACRIDINE HYDROCHLORIDE",UNII-4966RNG0BU,UNII4966RNG0BU,tacrine.HCl,"Tacrine (hydroc",T2191,SAM001247002,2300104,Prestw-329
,"Tacrine hydrochloride hydrate",CPD000059105,"TACRINE HYDROCHLORIDE"}

> <pdid>
PD009117

> <targets>
{}

> <classes>
{anticholinesterase,"K channel blocker","cognitive adjuvant"}

> <pubchem_cids>
{15517,2723754,67108391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   -9.3924  -12.3494    0.0000 C   0  0
   -9.7397  -10.8901    0.0000 C   0  0
  -11.1771  -10.4613    0.0000 C   0  0
  -11.5245   -9.0021    0.0000 C   0  0
  -10.4344   -7.9717    0.0000 C   0  0
   -8.9970   -8.4005    0.0000 C   0  0
   -8.6496   -9.8598    0.0000 C   0  0
   -7.2105  -10.2859    0.0000 C   0  0
   -6.1213   -9.2533    0.0000 N   0  0
   -4.6824   -9.6772    0.0000 C   0  0
   -3.5959   -8.6430    0.0000 C   0  0
   -3.9482   -7.1849    0.0000 C   0  0
   -5.3872   -6.7611    0.0000 C   0  0
   -6.4737   -7.7953    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16748

> <plate>
PLATE 001

> <well>
K12

> <supplier_cmpd_name>
TBPB

> <ctcr_id>
12018

> <supplier_cmpd_id>
T1760

> <smiles>
Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c(=O)[nH]c2ccccc12

> <pd_targets>
{CHRM1,DRD2,ADRA1B,ADRA1A,ADRA1D,CHRM2,HTR2C,CHRM5,CHRM4,CHRM3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Dopamine receptor","Adrenergic receptor","Serotonin 
receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors",Adrenoceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Dopamine receptors",Adren
oceptors,"Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TBPB,634616-95-8,634616958,"1-(1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl)-1H-benzo(d)imidazol-2(3H)-one","1(1'(2methylbenzyl)1,4'bipiperidin4yl)1Hbenzo(d)imidazol2(3H)one",CHEMBL522460,GTPL3258,SCHEM
BL5473311,BCP13406,"TBPB, >=98 (HPLC)",BDBM50263887,ZINC40423557,AKOS026750197,CS-3517,CS3517,NCGC00390669-01,NCGC0039066901,DA-41854,DA41854,HY-14562,HY14562,QC-1173,QC1173,T1760}

> <pdid>
PD012746

> <targets>
{"M1 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{10092649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.1065    2.8606    0.0000 C   0  0
   -0.3930    2.8217    0.0000 C   0  0
   -1.1760    4.1011    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
   -2.5947    1.4650    0.0000 C   0  0
   11.9385   -0.2869    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
  4 24  1  0
M  CHG  2   4   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16749

> <plate>
PLATE 001

> <well>
K13

> <supplier_cmpd_name>
Ipratropium Bromide

> <ctcr_id>
3974

> <supplier_cmpd_id>
T6547

> <smiles>
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]

> <pd_targets>
{CHRM1,CHRM3,CHRM2,CHRM5,CHRM4,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Family A G protein-coupled receptor",Reader,Transferase,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Acetylcholine re
ceptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"ipratropium bromide",22254-24-6,22254246,Ipratropiumbromid,"Bromure d'ipratropium","Bromuro de ipratropio","Ipratropii bromidum","8-Isopropylnoratropine methobromide","8Isopropylnoratropine methobro
mide","N-Isopropylnoratropinium bromomethylate","NIsopropylnoratropinium bromomethylate","Sch 1000",MLS000069557,Atroven,1500354,"IPRATROPIUM BROMIDE"}

> <pdid>
PD002966

> <targets>
{}

> <classes>
{antiarrhythmic,bronchodilator}

> <pubchem_cids>
{657308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 25  0  0  0  0            999 V2000
    8.8982    0.0000    0.0000 H   0  3
    6.3982    0.0000    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 C   0  0
   -5.1912    4.5090    0.0000 C   0  0
   -5.1937    3.0092    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1912   -4.5091    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19 27  2  0
 27  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16750

> <plate>
PLATE 001

> <well>
K14

> <supplier_cmpd_name>
Dipivefrin hydrochloride

> <ctcr_id>
3588

> <supplier_cmpd_id>
T0103

> <smiles>
[H+].[Cl-].CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1

> <pd_targets>
{ADRB2,AMPC,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB3,BCHE,ACHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover",Adrenoceptors}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Phospholipid metabolism","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synt
hesis of PC","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW63,AKOS026749790,"Dipivefrin hydrochloride",64019-93-8,64019938,"Dipivefrine hydrochloride","Dipivefrin HCL","Dipivefrin (hydrochloride)","Dipivefrine (hydrochloride)",CHEBI:4647,"64019-93-8 (HC
l)","64019938 (HCl)",AKPro,"Dipivalyl epinephrine hydrochloride","EINECS 264-60","EINECS 26460",T0103,Prestw-632}

> <pdid>
PD010021

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46878361,68494912,71486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 31  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.3530    0.9772    0.0000 O   0  0
   11.3530   -0.5228    0.0000 C   0  0
   10.0530   -1.2728    0.0000 C   0  0
   10.0530   -2.7728    0.0000 O   0  0
    8.7530   -0.5228    0.0000 C   0  0
    8.7530    0.9772    0.0000 O   0  0
    7.4538   -1.2724    0.0000 O   0  0
   12.6530   -1.2728    0.0000 C   0  0
   12.6530   -2.7728    0.0000 O   0  0
   13.9523   -0.5232    0.0000 O   0  0
   20.3530    0.9772    0.0000 O   0  0
   20.3530   -0.5228    0.0000 C   0  0
   19.0530   -1.2728    0.0000 C   0  0
   19.0530   -2.7728    0.0000 O   0  0
   17.7530   -0.5228    0.0000 C   0  0
   17.7530    0.9772    0.0000 O   0  0
   16.4537   -1.2724    0.0000 O   0  0
   21.6530   -1.2728    0.0000 C   0  0
   21.6530   -2.7728    0.0000 O   0  0
   22.9522   -0.5232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16751

> <plate>
PLATE 001

> <well>
K15

> <supplier_cmpd_name>
Nicotine Ditartrate

> <ctcr_id>
4347

> <supplier_cmpd_id>
T5034

> <smiles>
CN1CCC[C@H]1c2cccnc2.OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nicotine ditartrate",SR-05000001762,SR05000001762,65-31-6,65316,ectoparasiticide,SPECTRUM2300259,CHEMBL151515,HMS502K21,HMS1922L04,HMS2093P06,Pharmakon1600-02300259,Pharmakon160002300259,CCG-40288,C
CG40288,NSC759579,NSC-759579,SR-05000001762-1,SR050000017621,SR-05000001762-4,SR050000017624,2,3-dihydroxybutanedi,3dihydroxybutanedi,2300259,"NICOTINE DITARTRATE"}

> <pdid>

> <targets>
{}

> <classes>
{"nicotinyl acetylchloline receptor agonist",ectoparasiticide}

> <pubchem_cids>
{5702296}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 67 72  0  0  0  0            999 V2000
    9.0912    0.7685    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 C   0  0
    5.1996   -2.9912    0.0000 C   0  0
    6.5008   -3.7375    0.0000 C   0  0
    7.7968   -2.9807    0.0000 O   0  0
    7.7904   -1.4807    0.0000 C   0  0
    6.5050   -5.2375    0.0000 C   0  0
    7.8054   -5.9869    0.0000 O   0  0
    7.8075   -7.4869    0.0000 C   0  0
    5.2081   -5.9912    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0
    1.3089   -5.2523    0.0000 C   0  0
    1.3046   -3.7523    0.0000 N   0  3
    1.3371   -2.2526    0.0000 C   0  0
    0.0434   -4.5274    0.0000 C   0  0
    0.0470   -6.0283    0.0000 C   0  0
   -1.2504   -6.7826    0.0000 C   0  0
   -2.5515   -6.0362    0.0000 O   0  0
   -1.2468   -8.2835    0.0000 O   0  0
   -2.5443   -9.0378    0.0000 C   0  0
   -2.5406  -10.5387    0.0000 C   0  0
   -3.8381  -11.2930    0.0000 C   0  0
   -3.8344  -12.7939    0.0000 C   0  0
   -5.1319  -13.5482    0.0000 C   0  0
   -5.1282  -15.0491    0.0000 O   0  0
   -6.4257  -15.8035    0.0000 C   0  0
   -7.7268  -15.0570    0.0000 O   0  0
   -6.4221  -17.3043    0.0000 C   0  0
   -7.7195  -18.0587    0.0000 C   0  0
   -7.7159  -19.5595    0.0000 N   0  3
   -9.0128  -20.3130    0.0000 C   0  0
   -6.4549  -18.7854    0.0000 C   0  0
   -5.1540  -19.5320    0.0000 C   0  0
   -5.1501  -21.0320    0.0000 C   0  0
   -3.8491  -21.7787    0.0000 C   0  0
   -3.8452  -23.2787    0.0000 C   0  0
   -2.5420  -24.0230    0.0000 O   0  0
   -1.2460  -23.2678    0.0000 C   0  0
   -5.1423  -24.0320    0.0000 C   0  0
   -5.1415  -25.5328    0.0000 O   0  0
   -3.8426  -26.2830    0.0000 C   0  0
   -6.4433  -23.2854    0.0000 C   0  0
   -6.4472  -21.7854    0.0000 C   0  0
   -7.7481  -21.0387    0.0000 C   0  0
   -9.0560  -21.7745    0.0000 C   0  0
  -10.3479  -21.0106    0.0000 C   0  0
  -11.6563  -21.7441    0.0000 C   0  0
  -12.9458  -20.9779    0.0000 C   0  0
  -12.9270  -19.4780    0.0000 C   0  0
  -14.2188  -18.7141    0.0000 O   0  0
  -15.5261  -19.4496    0.0000 C   0  0
  -11.6187  -18.7444    0.0000 C   0  0
  -11.5968  -17.2437    0.0000 O   0  0
  -10.2874  -16.5119    0.0000 C   0  0
  -10.3291  -19.5106    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8794    3.7535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  2  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  2  0
 51 42  1  0
 51 52  1  0
 52 38  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  2  0
 63 54  1  0
  6 64  1  0
 64 65  2  0
 65  3  1  0
 65 66  1  0
 66 67  1  0
M  CHG  2  21   1  38   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16752

> <plate>
PLATE 001

> <well>
K16

> <supplier_cmpd_name>
Atracurium besylate

> <ctcr_id>
5896

> <supplier_cmpd_id>
T6397

> <smiles>
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC

> <pd_targets>
{CHRNA4,CHRNA3,CHRNA1,CHRNA7,KCNN3,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2,CYP3A4,LMNA}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Voltage-gated ion channel","Nicotinic acetylcholine receptor","Potassium channels","Nicotinic acetylcholine receptor alpha subunit","Calcium-activated potass
ium channel",Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Voltage-gated ion channels","Nicotinic acetylcholine receptors","Potassium channels","Calcium- and sodium-activated potassium channels",Enzymes,"Cytochrome
 P450","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Potassium Channels","Neurotransmitter receptors and postsynaptic signal transmission","Ca2+ activated K+ channels","Acetylcholine binding an
d downstream events","Postsynaptic nicotinic acetylcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors",Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"
Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of 
maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{Atracurium,64228-79-1,64228791,Tracrium,"Atracurium Dibesylate",CHEMBL1360,CHEBI:2914,Atrcurium,UNII-2GQ1IRY63P,UNII2GQ1IRY63P,"BRN 1523633",C53H72N2O12,Prestwick1_000005,Prestwick1000005,Prestwick1-
000005,"Prestwick1 000005",Prestwick2_000005,Prestwick2000005,Prestwick2-000005,"Prestwick2 000005",Prestwick3_000005,Prestwick3000005,Prestwick3-000005,"Prestwick3 000005",2GQ1IRY63P,BSPBio_000009,BS
PBio000009,BSPBio-000009,"BSPBio 000009",SPBio_001930,SPBio001930,SPBio-001930,"SPBio 001930",BPBio1_00001,BPBio100001,BPBio1-00001,"BPBio1 00001",Prestw-5,"Atracurium besylate"}

> <pdid>
PD013187

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{47319}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 37  0  0  0  0            999 V2000
    9.0765  -12.7726    0.0000 C   0  0
    7.7791  -12.0198    0.0000 C   0  0
    7.7813  -10.5190    0.0000 N   0  0
    9.0809   -9.7683    0.0000 C   0  0
    9.0815   -8.2683    0.0000 C   0  0
    6.4832   -9.7658    0.0000 C   0  0
    6.4855   -8.2650    0.0000 C   0  0
    5.1873   -7.5118    0.0000 O   0  0
    5.1896   -6.0110    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 O   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0
    2.7019   -0.0432    0.0000 C   0  0
    4.1696    0.2662    0.0000 C   0  0
    4.9175   -1.0340    0.0000 C   0  0
    3.9119   -2.1471    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8815   -4.8954    0.0000 O   0  0
   12.8815   -6.3954    0.0000 C   0  0
   11.5822   -7.1449    0.0000 O   0  0
   14.1815   -7.1454    0.0000 C   0  0
   15.4815   -6.3954    0.0000 C   0  0
   16.7801   -7.1462    0.0000 O   0  0
   15.4829   -4.8945    0.0000 C   0  0
   16.7829   -4.1445    0.0000 C   0  0
   18.0815   -4.8954    0.0000 O   0  0
   16.7843   -2.6445    0.0000 O   0  0
   15.4827   -7.9253    0.0000 C   0  0
   14.1840   -8.6759    0.0000 O   0  0
   16.7819   -8.6751    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16753

> <plate>
PLATE 001

> <well>
K17

> <supplier_cmpd_name>
Carbetapentane citrate

> <ctcr_id>
783

> <supplier_cmpd_id>
T0464

> <smiles>
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Carbetapentane citrate","Pentoxyverine citrate",23142-01-0,23142010,"Pentoxiverine citrate","Carbetapentane (citrate)","Carbetapentane citrate salt",UNII-4SH0MFJ5HJ,UNII4SH0MFJ5HJ,4SH0MFJ5HJ,Loucarb
ate,Toclase,MFCD00055697,"Toclase citrate",2-(2-diethy,2(2diethy,T0464,1501129,Prestw-387,"CARBETAPENTANE CITRATE"}

> <pdid>

> <targets>
{}

> <classes>
{antitussive}

> <pubchem_cids>
{90010}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16754

> <plate>
PLATE 001

> <well>
K18

> <supplier_cmpd_name>
Chlorprothixene hydrochloride

> <ctcr_id>
7158

> <supplier_cmpd_id>
T0074L

> <smiles>
CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13

> <pd_targets>
{CYP3A4,LMNA,CYP2C19,CYP2D6,FFP,LEF,DRD2,CHRM2,CYP1A2,CHRM1,HTR6,CHRM4,CHRM5,HTR2A,HTR7,CASP1,CHRM3,AMPC,HRH1,ABCB11,PDR5,DRD5,DRD3,SLC22A1,HTR2C,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2B,HTR3A,HTR3B,HTR3C,
HTR3D,HTR3E,HTR4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450",Transferase,Protease,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Metallo protease
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE cla
n","Monoamine receptor","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6","Metallo protease M34 family","Dopamine receptor","Ac
etylcholine receptor","Cytochrome P450 1A1","Serotonin receptor","Cysteine protease C14 family",Transporter,Hydrolase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette",
"SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (mus
carinic)","CYP1 family","5-Hydroxytryptamine receptors","CD: Cysteine (C) Peptidases","C14: Caspase",Transporters,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Histam
ine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Metabolism of lipids",Mitotic,"Biological oxidations","Infectious disease","Signaling by GPCR","RNA Polymerase
 II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","GPCR ligand binding","Leis
hmania infection","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Amine ligand-bindi
ng receptors","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassem
bly","CYP2E1 reactions","Dopamine receptors","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines produ
ction","Serotonin receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","Initiation of Nuclear Envelope (NE) Reformation","Transport of small molecules","SLC-mediated transmembr
ane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","S
ynthesis of bile acids and bile salts","Organic cation transport","Histamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,HRH1,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{chlorprothixene,113-59-7,113597,Taractan,Truxal,Chlorprothixen,Chlorprotixen,Chlorprotixene,Clorprotixeno,Chlothixen,Iaractan,Rentovet,Traquilan,Vetacalm,Trictal,Truxil,Chlorprothixenum,Paxyl,(Z)-chl
orprothixene,(Z)chlorprothixene,"Ro 4-0403","Ro 40403",UNII-9S7OD60EWP,UNII9S7OD60EWP,N-714,N714,"MK 184",T0074L,T0074,S1771,"Chlorprothixene hydrochloride",Chlorprothixene}

> <pdid>
PD009945

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{667467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
   15.5002   -7.5017    0.0000 Br  0  5
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -2.6017  -10.5034    0.0000 O   0  0
   -0.0032  -10.4997    0.0000 O   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.3007  -12.7491    0.0000 C   0  0
    1.3038  -14.2500    0.0000 N   0  3
    2.6015  -13.4977    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6076  -16.4985    0.0000 C   0  0
    0.0054  -15.0026    0.0000 C   0  0
    0.0070  -16.5026    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16755

> <plate>
PLATE 001

> <well>
K19

> <supplier_cmpd_name>
Solifenacin succinate

> <ctcr_id>
6628

> <supplier_cmpd_id>
T0111

> <smiles>
[Br-].CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

> <pd_targets>
{KMT2A,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{CACNA1C}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{26095-59-0,26095590,"26095 59 0","Octylonium bromide",Octylonium,"Otilonium (bromide)",SP63,UNII-21HN3N72PV,UNII21HN3N72PV,"UNII 21HN3N72PV",21HN3N72PV,Spasmomen,DSSTox_CID_26357,DSSToxCID26357,DSSTo
x-CID-26357,"DSSTox CID 26357",DSSTox_RID_81559,DSSToxRID81559,DSSTox-RID-81559,"DSSTox RID 81559",DSSTox_GSID_46357,DSSToxGSID46357,DSSTox-GSID-46357,"DSSTox GSID 46357","Otilonii bromidum","Ottiloni
o bromuro","Ottilonio bromuro (Italian)",T1474,S3047,S3048,"Otilonium bromide","Solifenacin succinate","Otilonium Bromide"}

> <pdid>
PD014241

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{72092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 36  0  0  0  0            999 V2000
   16.5990   -3.3702    0.0000 I   0  5
   14.0990   -3.3702    0.0000 I   0  5
   11.5990   -3.3702    0.0000 I   0  5
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  3
    6.4964    0.7598    0.0000 C   0  0
    7.3612    1.2619    0.0000 C   0  0
    7.8216    0.0282    0.0000 C   0  0
    7.8190    1.0282    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 N   0  3
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0983   -0.7369    0.0000 C   0  0
   -6.4964    0.7598    0.0000 C   0  0
   -5.1965    1.5083    0.0000 C   0  0
   -6.5045   -2.2709    0.0000 C   0  0
   -7.8058   -3.0170    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 N   0  3
    2.6109   -7.4996    0.0000 C   0  0
    3.9110   -8.2477    0.0000 C   0  0
    3.9062   -5.2461    0.0000 C   0  0
    3.9045   -3.7461    0.0000 C   0  0
    1.2856   -6.7685    0.0000 C   0  0
    1.2901   -8.2685    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 18 29  2  0
 29 14  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
M  CHG  6   1  -1   2  -1   3  -1   6   1  22   1  33   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16756

> <plate>
PLATE 001

> <well>
K20

> <supplier_cmpd_name>
Gallamine triethiodide

> <ctcr_id>
902

> <supplier_cmpd_id>
T0720

> <smiles>
[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC

> <pd_targets>
{CHRM2,TSHR,HIF1A,ACHE,CHRM1,FFP,LMNA,ALOX15,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor",Hydrolase,Transferase,Oxidoreductase,"Ligand-gated ion channel","Small mo
lecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor","Monoamine receptor","Glycohormone receptor","Nicotinic acetylcholine receptor alpha subunit","Ac
etylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Acetylcholine turnover","Eicosanoid turnover","Ligand-gated ion channels","Acetylcholine receptors (muscarinic)","Glycoprotein hormone 
receptors",Lipoxygenases,"Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Signaling by GPCR","Infectious disease","Cellular responses to stress","Metabolism of
 lipids",Mitotic,"Transmission across Chemical Synapses","GPCR ligand binding","Leishmania infection","Cellular response to hypoxia","Phospholipid metabolism","M Phase","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Oxygen-dependent prolin
e hydroxylation of Hypoxia-inducible Factor Alpha","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Acetylcholine binding and downstream events",
"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Postsynaptic nicotinic acetylc
holine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resol
vins","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM2,CHRNA1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"GALLAMINE TRIETHIODIDE",65-29-2,65292,Flaxedil,Benzkurin,Pirolakson,Sincurarine,Syncurarine,Gallaflex,Parexyl,Pyrolaxon,Relaxan,Remyolan,Retensin,Tricuran,"Gallamone triethiodide","Gallamine iodide"
,"Benzcurine iodide","Miowas G",Galla,T0720,S2471,1500312,Prestw-157,"Gallamine triethiodide","Gallamine Triethiodide"}

> <pdid>
PD013256

> <targets>
{AChR}

> <classes>
{"muscle relaxant (skeletal)","Neuronal Signaling"}

> <pubchem_cids>
{6172}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  2  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
 11  6  2  0
 12  7  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 12  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16757

> <plate>
PLATE 001

> <well>
K21

> <supplier_cmpd_name>
5-Iodotubercidin

> <ctcr_id>
7696

> <supplier_cmpd_id>
T6745

> <smiles>
Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@H](O)C3O

> <pd_targets>
{ADK,MAPK1,ADOK,DOT1L}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Kinase,Writer,"Protein Kinase","Protein methyltransferase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Adenosine turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","Mitogen-activated prote
in kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Chromatin organization","Metabolism of nucleotides","Innate Immune System","Chromatin modifying enzymes","Nucleotide salvage","Toll-like Receptor Cascades","PKMTs methylat
e histone lysines","Purine salvage","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 113939",5-ITu,5ITu,7-Deaza-7-iodoadenosine,7Deaza7iodoadenosine,SCHEMBL12618424,HMS3229H07,HMS3403M09,HMS3886B10,"4-Amino-5-iodo-7-(beta-D-ribofuranosyl)pyrrolo(2,3-d)pyrimidine","4Amino5iodo7(b
etaDribofuranosyl)pyrrolo(2,3d)pyrimidine",s8314,CCG-268549,CCG268549,W-202018,W202018,S8314,"EMD 407900",5-Iodotubercidin,407900}

> <pdid>
PD005972

> <targets>
{5-Iodotubercidin,"adenosine receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{16760523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    8.8672    2.4850    0.0000 Cl  0  0
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0  2  0  0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0  2  0  0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0  1  0  0  0
   -4.3959    1.5043    0.0000 C   0  0  2  0  0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0  2  0  0  0
    0.3793    1.1696    0.0000 O   0  0
    1.4008    2.2691    0.0000 C   0  0
    0.9592    3.7026    0.0000 O   0  0
    2.8640    1.9351    0.0000 C   0  0  2  0  0  0
    3.3030    0.4999    0.0000 C   0  0
    2.2808   -0.5978    0.0000 O   0  0
    3.8856    3.0347    0.0000 C   0  0
    5.3485    2.7030    0.0000 C   0  0
    6.3672    3.8040    0.0000 C   0  0
    5.9231    5.2367    0.0000 C   0  0
    4.4602    5.5685    0.0000 C   0  0
    3.4415    4.4675    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  3  1  0
  8  9  1  0
  9 10  1  6
 11 10  1  6
 11  4  1  0
 11  9  1  0
  6 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16758

> <plate>
PLATE 001

> <well>
K22

> <supplier_cmpd_name>
Scopolamine HBr trihydrate

> <ctcr_id>
559

> <supplier_cmpd_id>
T2182

> <smiles>
Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
{MACHR-A,CHRM2,CHRM4,CHRM3,CHRM5,CHRM1,SI,RORC,NFO,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Reader,"Small molecule receptor (family A GPCR)","Nuclear h
ormone receptor subfamily 1",Bromodomain,"Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Acetylcholine receptors (muscarinic)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","GPCR ligand binding","Diseases of carbohydrate metaboli
sm","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Intestinal saccharidase deficiencies","Transcriptional regulation by RUNX3","Amine ligand-binding receptors","RUNX3 Regulate
s Immune Response and Cell Migration","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,SI}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW87,55-16-3,55163,"Scopolamine (hydrochloride)","(-)-Scopolamine hydrochloride","()Scopolamine hydrochloride","(-)-Scopolamine hydrochloride; Hyoscine hydrochloride","()Scopolamine hydrochloride;
 Hyoscine hydrochloride",MLS001074339,SCHEMBL219720,CHEMBL1474008,AKOS015960774,MCULE-1099479602,MCULE1099479602,SMR000674614,FT-0777564,FT0777564,"SCOPOLAMINE HYDROCHLO",T2725,T2182,T3S0478,Prestw-87
7,"Scopolamine HBr","Scopolamine HBr trihydrate",Scopolamine,"Scopolamine hydrochloride"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2837667}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    7.9258    0.6940    0.0000 C   0  0
    7.9112   -0.8059    0.0000 C   0  0  2  0  0  0
    9.2031   -1.5682    0.0000 O   0  0
    6.6039   -1.5432    0.0000 C   0  0  2  0  0  0
    6.5893   -3.0431    0.0000 C   0  0
    5.3200   -0.7861    0.0000 C   0  0  2  0  0  0
    4.5654    0.5102    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5909    6.0055    0.0000 O   0  0
   -5.1894    6.0109    0.0000 O   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7816   10.5187    0.0000 C   0  0
   -7.7794   12.0195    0.0000 C   0  0
   -9.0776   12.7726    0.0000 C   0  0
   -9.0755   14.2734    0.0000 C   0  0
  -10.3737   15.0265    0.0000 C   0  0
  -10.3716   16.5273    0.0000 C   0  0
   -9.0713   17.2751    0.0000 O   0  0
  -11.6691   17.2800    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  6  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 13 32  1  0
 32 33  1  1
 32 34  1  0
 34 10  1  0
 34 35  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16759

> <plate>
PLATE 001

> <well>
L3

> <supplier_cmpd_name>
Mupirocin

> <ctcr_id>
3803

> <supplier_cmpd_id>
T1465

> <smiles>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O

> <pd_targets>
{ILES,IARS1,SKA}

> <pathway_gtopdb>
{Enzyme,Ligase,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins",Translation,"tRNA Aminoacylation","Cytosolic tRNA aminoacylation"}

> <broad_targets>
{}

> <broad_moa>
{"isoleucyl-tRNA synthetase inhibitor"}

> <synonyms>
{"Mupirocinum (Latin)","Mupirocina (Spanish)",Mupirocin,12650-69-0,"Pseudomonic acid",Bactroban,Mupirocine,Centany,"Pseudomonic acid A",Mupirocina,Mupirocinum,"BRL 4910A",BRL-4910A,UNII-D0GX863OA5,"Ba
ctroban (TN)",CHEMBL719,CHEBI:7025,D0GX863OA5,MRC,Bactoderm,"6-Chloro-2,4-dimethoxy pyrimidine",MFCD01711620,NCGC00164554-03,Plasimine,"mupirocin calcium salt","Mupirocine (French)","Bactroban Ointmen
t",BRL-4910F,80558-54-9,"Centany (TN)","trans-Pseudomonic acid","Mupirocin Neo-Sensitabs","Mupirocin (USP/INN)",SR-05000001947,115074-43-6,1jzs,"Mupirocin (USAN:USP:INN:BAN)","Mupirocin,(S)","mupiroci
n lithium salt",CPD000471888,73346-79-9,SCHEMBL3291,DSSTox_CID_26438,DSSTox_RID_81614,DSSTox_GSID_46438,MLS001074711,BIDD:GT0320,"Mupirocin, Pseudomonic Acid A",cid_446596,SCHEMBL1027618,"Pseudomonic 
acid A lithium salt",DTXSID0046438,CHEBI:94519,GTPL10916,AOB6353,HMS2234E20,HMS3259L05,HMS3712K03,Pharmakon1600-01505706,HY-B0958,ZINC4102194,Tox21_112183,BDBM50290686,MFCD11977847,NSC759182,NSC815348
,AKOS015994756,"Mupirocin, >=92 (HPLC), powder",CCG-213522,DB00410,KS-5137,NC00620,NSC-759182,NSC-815348,NCGC00164554-05,NCGC00164554-06,AS-11580,SMR000471888,SBI-0206892.P001,AB0010371,CAS-12650-69-0
,M2955,S4297,C11758,D01076,M-8680,AB01563109_01,"Mupirocin, Antibiotic for Culture Media Use Only",Q413578,SR-05000001947-1,SR-05000001947-2,BRD-K15262564-001-06-9,"Mupirocin, United States Pharmacope
ia (USP) Reference Standard",T1465,SAM002589979,1505706,MUPIROCIN}

> <pdid>
PD000326

> <targets>
{Antibiotic,Bacterial}

> <classes>
{isoleucyl-tRNA synthetase inhibitor,antimycoplasmal,antibacterial,Anti-infection}

> <pubchem_cids>
{446596}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16760

> <plate>
PLATE 001

> <well>
L4

> <supplier_cmpd_name>
Fluorouracil

> <ctcr_id>
604

> <supplier_cmpd_id>
T0984

> <smiles>
Oc1ncc(F)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorouracil,5Fluorouracil,fluorouracil,51-21-8,51218,5-FU,5FU,Fluoroplex,Efudex,Adrucil,Carac,"5-fluoropyrimidine-2,4(1H,3H)-dione","5fluoropyrimidine2,4(1H,3H)dione",Fluracil,Fluoroblastin,Kecime
ton,Carzonal,Timazin,Arumel,Efudix,Fluril,5-Fluoracil,5Fluoracil,Fluracilum,Queroplex,Ulup,Phthoruracil,5-fluoro-,5fluoro,19893,S1209,SAM002264615,1500305,Prestw-1203,"NSC 19893",Fluorouracil,CPD00003
8082,FLUOROURACIL,5-fluorouracil}

> <pdid>

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic,Anti-metabolite}

> <pubchem_cids>
{3385}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16761

> <plate>
PLATE 001

> <well>
L5

> <supplier_cmpd_name>
Hydroxyurea

> <ctcr_id>
6915

> <supplier_cmpd_id>
T0676

> <smiles>
NC(=O)NO

> <pd_targets>
{PMP22,BLM,CA2,LMNA,NFKB1,CYP3A4,CA9,CA5A,RRM2,RRM1,RRM2B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Other cytosolic protein",Lyase,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","1.17.4.1 Ribonucleoside-diphosphate reductases","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Transport of small molecules","Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli","Nervous system development","DNA Double-Strand Br
eak Repair","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabolism o
f nucleotides","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins
","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphosphates","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by H
ypoxia-inducible Factor","G1/S Transition","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Interleukin-1 signaling","Biosynthesis of maresins","G1/S-Specific Transcription","Homologou
s DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and 
strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Hydroxycarbamide,127-07-1,127071,"127 07 1",N-Hydroxyurea,NHydroxyurea,"N Hydroxyurea",Hydrea,1-HYDROXYUREA,1HYDROXYUREA,"1 HYDROXYUREA",Oxyurea,"Carbamoyl oxime",Biosupressin,Hydroxycarbamine,"Urea,
 hydroxy-","Urea, hydroxy",Onco-carbide,Oncocarbide,"Onco carbide","Carbamohydroxamic acid","Carbamohydroximic acid","Carbamyl hydroxamate",Hydura,Litalir,T0676,32065,NSC32065,1500344,"NSC 32065
NSC 32065",Hydroxyurea,HYDROXYUREA}

> <pdid>
PD002298

> <targets>
{Apoptosis,Autophagy,DNA/RNA Synthesis,HIV}

> <classes>
{antineoplastic,inhibits ribonucleoside diphosphate reductase,Ribonucleoside diphosphate reductase inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3657}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 13  0  0  0  0            999 V2000
   -3.3392   -0.4276    0.0000 S   0  0
   -2.0404   -1.1781    0.0000 P   0  0
   -0.7500   -0.4330    0.0000 N   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0414   -2.6789    0.0000 N   0  0
   -1.2921   -3.8869    0.0000 C   0  0
   -2.7921   -3.8859    0.0000 C   0  0
   -2.0402    0.3227    0.0000 N   0  0
   -1.2900    1.5301    0.0000 C   0  0
   -2.7900    1.5303    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16762

> <plate>
PLATE 001

> <well>
L6

> <supplier_cmpd_name>
Triethylenethiophosphoramide

> <ctcr_id>
2806

> <supplier_cmpd_id>
T1250

> <smiles>
S=[P](N1CC1)(N2CC2)N3CC3

> <pd_targets>
{HBB,HPGD,LMNA,CYP3A4,CYP2B6,CYP2B1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Cytochrome P450 3A4"
,"Cytochrome P450 2B6","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Metabolism of lipids",Mitotic,"Biological oxidations","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-series 
resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{CYP2B6,CYP3A4}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{thiotepa,THIO-TEPA,THIOTEPA,52-24-4,52244,Triethylenethiophosphoramide,Thiophosphamide,Thioplex,Tiofosfamid,Tiofosyl,Thiofozil,Tespamin,Girostan,Oncotepa,Tespamine,Tiofozil,Stepa,Oncotiotepa,Thiotef,
Tifosyl,Oncothio-tepa,Oncothiotepa,TESPA,Tio-tef,Tiotef,Thio-Tep,ThioTep,Tri(aziridin-1-y,Tri(aziridin1y,T1250,6396,1503324,"NSC 6396",Thiotepa}

> <pdid>
PD000999

> <targets>
{Antibiotic,Bacterial,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 18 22  1  0
 22 13  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16763

> <plate>
PLATE 001

> <well>
L7

> <supplier_cmpd_name>
Balofloxacin

> <ctcr_id>
5791

> <supplier_cmpd_id>
T0116

> <smiles>
CNC1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Balofloxacin,127294-70-6,127294706,Bilimin,NCGC00167532-01,NCGC0016753201,"Balofloxacin (INN)",DSSTox_CID_26695,DSSToxCID26695,DSSTox-CID-26695,"DSSTox CID 26695",DSSTox_RID_81829,DSSToxRID81829,DSST
ox-RID-81829,"DSSTox RID 81829",UNII-Q022B63JPM,UNIIQ022B63JPM,DSSTox_GSID_46695,DSSToxGSID46695,DSSTox-GSID-46695,"DSSTox GSID 46695","Q 35",CAS-127294-70-6,CAS127294706,CHEMBL1210954,ACMC-20a7xm,ACM
C20a7xm,"BALOFLOXACIN 2-HYDRATE","BALOFLOXACIN 2HYDRATE",SCHEMBL134163,DTXSID5046695,HM,T0116,S2064}

> <pdid>
PD010869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16764

> <plate>
PLATE 001

> <well>
L8

> <supplier_cmpd_name>
Osalmid

> <ctcr_id>
10975

> <supplier_cmpd_id>
T0353

> <smiles>
Oc1ccc(NC(=O)c2ccccc2O)cc1

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{osalmid,526-18-1,526181,2-Hydroxy-N-(4-hydroxyphenyl)benzamide,2HydroxyN(4hydroxyphenyl)benzamide,Oxaphenamide,Osalmide,4'-Hydroxysalicylanilide,4'Hydroxysalicylanilide,Oxaphenamid,Salmidochol,Oksafe
namid,Auxobil,Dribazil,Enidran,Saryuurin,Bilene,Driol,Driol-labaz,Driollabaz,Bilocol,Benzamide,2-hydroxy-N-(4-hydroxyphenyl,2hydroxyN(4hydroxyphenyl,T0353,Osalmid}

> <pdid>
PD013787

> <targets>
{RR,HBV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{4602}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 N   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16765

> <plate>
PLATE 001

> <well>
L9

> <supplier_cmpd_name>
B02

> <ctcr_id>
8241

> <supplier_cmpd_id>
T4656

> <smiles>
O=C1N(Cc2ccccc2)C(=Nc3ccccc13)/C=C/c4cccnc4

> <pd_targets>
{HKDC1,DNAB,RAD1,MAPT,L3MBTL1,RAD51,APEX1,RECA,ALDH1A1,CFTR,GOPC,CASP6,KDM4E,TDP1,EIF4G1,KMT2A,FFP}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator","Ion channel",Transferase,Reader,Oxidoreductase,"Other ion channel",Protease,Eraser,Hydrolase,"Methyl-lysine/arginine bi
nding protein","Chloride channel","Cysteine protease","Lysine demethylase",Bromodomain,"MBT domain","Cystic fibrosis transmembrane conductance regulator","Cysteine protease CD clan","Jumonji domain-co
ntaining","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","C14: Caspase"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","RNA Polymerase II Transc
ription","Base Excision Repair","Biological oxidations",Translation,"Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Resolu
tion of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Eukaryotic Translation Initiation","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Eth
anol oxidation","Cap-dependent Translation Initiation","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Regulation of TP53 Act
ivity","PCNA-Dependent Long Patch Base Excision Repair","TP53 Regulates Transcription of Cell Death Genes","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent bin
ding to 43S","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Regulation 
of TP53 Activity through Methylation","TP53 Regulates Transcription of Caspase Activators and Caspases","Translation initiation complex formation","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAD51 inhibitor B02",1290541-46-6,1290541466,(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one,(E)3Benzyl2(2(pyridin3yl)vinyl)quinazolin4(3H)one,B02,MLS000709026,3-benzyl-2-((E)-2-pyridin-3
-ylethenyl)quinazolin-4-one,3benzyl2((E)2pyridin3ylethenyl)quinazolin4one,SMR000289793,3-Benzyl-2-((E)-2-(3-pyridinyl)ethenyl)-4(3H)-quinazol,3Benzyl2((E)2(3pyridinyl)ethenyl)4(3H)quinazol,T4656,1911}

> <pdid>
PD003539

> <targets>
{Apoptosis,RAD51}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5738263}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    6.3982    2.6148    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  3
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 N   0  0
   -1.3018    8.2481    0.0000 C   0  0
   -3.8996    8.2512    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  CHG  2   1  -1  11   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16766

> <plate>
PLATE 001

> <well>
L10

> <supplier_cmpd_name>
Crystal Violet

> <ctcr_id>
5974

> <supplier_cmpd_id>
T1343L

> <smiles>
[Cl-].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"crystal violet (basic violet 3)","Crystal violet","gentian violet",548-62-9,548629,"Basic violet 3","Hexamethylpararosaniline chloride","Aniline Violet","methylrosanilinium chloride","Methyl Violet 
10B","Methylrosaniline chloride","Hexamethyl V",1500315,"GENTIAN VIOLET"}

> <pdid>

> <targets>
{}

> <classes>
{anthelmintic,antibacterial}

> <pubchem_cids>
{23424024,11057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 N   0  0
    6.4926   -3.7656    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16767

> <plate>
PLATE 001

> <well>
L11

> <supplier_cmpd_name>
Lomustine

> <ctcr_id>
1274

> <supplier_cmpd_id>
T1601

> <smiles>
ClCCN(N=O)C(=O)NC1CCCCC1

> <pd_targets>
{STMN4}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS005766022,Tox21_112470_1,Tox211124701,Tox21-112470-1,"Tox21 112470 1",lomustine,13010-47-4,13010474,1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea,1(2Chloroethyl)3cyclohexyl1nitrosourea,Belustine,C
CNU,CeeNU,Cecenu,CINU,Chloroethylcyclohexylnitrosourea,"Urea, N-(2-chloroethyl)-N'-cyclohexyl-N-nitroso-","Urea, N(2chloroethyl)N'cyclohexylNnitroso",Lomustina,Lomustinum,Lomustinu,T1601,79037,"NSC 79
037",Lomustine}

> <pdid>
PD001312

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3950}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16768

> <plate>
PLATE 001

> <well>
L12

> <supplier_cmpd_name>
Vidarabine

> <ctcr_id>
1871

> <supplier_cmpd_id>
T1506

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{Vidarabine,"Adenine arabinoside",Ara-A,AraA,5536-17-4,5536174,Arabinosyladenine,Vira-A,ViraA,Spongoadenosine,Araadenosine,"Arabinosyl adenine",9-beta-D-Arabinofuranosyladenine,9betaDArabinofuranosyla
denine,"Arabinoside adenine","Vidarabine anhydrous",Vidarabin,9-BETA-D-ARABINOFURANOSYL-ADENIN,9BETADARABINOFURANOSYLADENIN,T1506,T0853,SAM002564191,1500609,Prestw-768,Adenosine,CPD000471872,VIDARABIN
E}

> <pdid>
PD002089

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog,Antibiotic,HSV}

> <classes>
{antiviral,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Anti-infection}

> <pubchem_cids>
{21704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 63  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    6.7110   -1.9161    0.0000 C   0  0
    6.7165   -3.4169    0.0000 N   0  0
    8.0185   -4.1634    0.0000 N   0  0
    8.0262   -5.6634    0.0000 C   0  0
    9.3291   -6.4068    0.0000 C   0  0
   10.6243   -5.6502    0.0000 N   0  0
   11.9271   -6.3936    0.0000 C   0  0
   10.6167   -4.1502    0.0000 C   0  0
    9.3138   -3.4068    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 47  1  0
 44 54  2  0
 54 55  1  0
 54 56  1  0
 56 15  1  0
 56 57  2  0
 57 10  1  0
 57 58  1  0
 58  7  1  0
 58 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16769

> <plate>
PLATE 001

> <well>
L13

> <supplier_cmpd_name>
Rifampicin

> <ctcr_id>
7008

> <supplier_cmpd_id>
T0681

> <smiles>
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O

> <pd_targets>
{NR1I2,SLCO1B3,INHA,ALB,ALOX15,ABCB11,SLCO1B1,SLCO1A2,GSTO1,CASP1,SLCO2B1,SLCO1A4,SLCO1A1,ABCC3,CYP51A1,ABCC2,ABCC4,CYP2B6,RPOA,RPOB,RPOC,RPOZ,GAA,KMT2A,MEN1,MAPK1,MAPT,ALDH1A1,HPGD,PYK,FFP,KDM4E,ALD,
TSHR,USP2,UCHL1,UCHL3,UCHL5,USP15}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Secreted protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Electrochemical transporter",Oxidoreductase,"Primary active transport
er",Protease,"Cytochrome P450",Transferase,Hydrolase,Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette","Cysteine protease","Cytoch
rome P450 family 51","Cytochrome P450 family 2",Bromodomain,"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1 group I","SLC21/SLCO family of organic anion transporting polype
ptides","ABCB subfamily","Cysteine protease CD clan","ABCC subfamily","Cytochrome P450 family 51A","Cytochrome P450 family 2B","Cysteine protease CA clan","CMGC protein kinase group","Jumonji domain-c
ontaining","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C14 family","Cytochrome P450 51A1","Cytochrome P450 2B6","Cysteine protease C1A family","CMGC protein kinase MAPK 
family","CMGC protein kinase ERK1","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease C19 family","Cysteine proteas
e C12 family"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-binding cassette transporter family","2.5.1.18 Glutathione transferases","Pe
ptidases and proteinases","Cytochrome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1I. Vitamin D receptor-like receptors","SLCO family of organic anion transporti
ng polypeptides",Lipoxygenases,"ABCB subfamily","CD: Cysteine (C) Peptidases","ABCC subfamily",CYP39,"CYP46 and CYP51 families","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3
,"CLK families","Prostaglandin synthases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","G protein-coupled receptors","Glycoprotein 
hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules",Disease,Hemostasis,"Neuronal System","Post-translational protein modification","Me
tabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Biological oxidations","Disorders of transmembrane transporters","Pl
atelet activation","signaling and aggregation","Diseases of metabolism","Innate Immune System","Transmission across Chemical Synapses",SUMOylation,"Metabolism of steroids","Biosynthesis of specialized
 proresolving mediators (SPMs)","Signaling by Interleukins","Generic Transcription Pathway","Transport of vitamins",nucleosides,"and related molecules","Phase I - Functionalization of compounds","ABC 
transporter disorders","Response to elevated platelet cytosolic Ca2+","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmissi
on","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Transpor
t of organic anions","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Platelet degranulation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Activation 
of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","SUMOylation of intracellular receptors","Recycling of bile acids and salts","Biosynthesis of DPAn-3 S
PMs","Synthesis of bile acids and bile salts","Interleukin-12 signaling","TP53 Regulates Transcription of Cell Death Genes","Endogenous sterols",Xenobiotics,"Glycogen storage disease type II (GAA)","M
yD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acid
s and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Caspase Activators and Caspases","
CYP2E1 reactions","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Signal Transductio
n","Infectious disease","Signaling by TGFB family members","Leishmania infection",Deubiquitination,"Signaling by TGF-beta Receptor Complex","Leishmania parasite growth and survival","UCH proteinases",
"TGF-beta receptor signaling activates SMADs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Downregulation of TGF-beta receptor signaling","ADORA2
B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{NR1I2,SLCO1A2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Rifampicin,rifampin,MLS001148237,MLS002548867,CHEMBL4565586,HMS2230H07,HMS3259C11,ZINC169722578,NC00480,SMR000653525,SMR001906767,SAM002264646,CPD001906767}

> <pdid>
PD002886

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135900090}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  0
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16770

> <plate>
PLATE 001

> <well>
L14

> <supplier_cmpd_name>
Mechlorethamine hydrochloride

> <ctcr_id>
15978

> <supplier_cmpd_id>
T1417

> <smiles>
Cl.CN(CCCl)CCCl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mechlorethamine hydrochloride",HY-B1253,"Chlormethine (hydrochloride)","Chlormethine (hydrochloride)"}

> <pdid>
PD001913

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4902   -5.2570    0.0000 C   0  0
    6.4931   -3.7570    0.0000 C   0  0
    7.7906   -4.5097    0.0000 C   0  0
    7.7945   -3.0095    0.0000 C   0  0
    9.0952   -2.2624    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988   -6.0004    0.0000 C   0  0
    3.8991   -5.2525    0.0000 C   0  0
    5.1969   -6.0045    0.0000 N   0  0
    5.1946   -7.5045    0.0000 C   0  0
    6.4924   -8.2566    0.0000 C   0  0
    6.4900   -9.7566    0.0000 C   0  0
    5.1898  -10.5045    0.0000 C   0  0
    3.8920   -9.7525    0.0000 C   0  0
    3.8943   -8.2525    0.0000 C   0  0
    2.5965   -7.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 12  1  0
 26 17  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16771

> <plate>
PLATE 001

> <well>
L15

> <supplier_cmpd_name>
ETP46464

> <ctcr_id>
2302

> <supplier_cmpd_id>
T2084

> <smiles>
CC(C)(C#N)c1ccc(cc1)N2C(=O)OCc3cnc4ccc(cc4c23)c5cnc6ccccc6c5

> <pd_targets>
{MTOR,ATR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homology Directed Repair","Transcriptional Regulatio
n by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Regulation of TP53 Expression and D
egradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{ETP-46464,ETP46464,1345675-02-6,1345675026,CHEMBL3334621,SCHEMBL17466882,AOB6257,EX-A338,EXA338,HMS3653L06,BCP08061,2406AH,BDBM50044977,"ETP 46464",MFCD23160051,s8050,ZINC96170445,AKOS026750344,ACN-0
52466,ACN052466,CCG-269452,CCG269452,CS-1683,CS1683,QC-9266,QC9266,NCGC00386292-05,NCGC0038629205,AC-31524,AC31524,AS-16942,AS16942,D,T2084,S8050}

> <pdid>
PD003491

> <targets>
{mTOR,ATM/ATR}

> <classes>
{PI3K/Akt/mTOR,Cell Cycle/DNA Damage}

> <pubchem_cids>
{72199292}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16772

> <plate>
PLATE 001

> <well>
L16

> <supplier_cmpd_name>
Busulfan

> <ctcr_id>
2614

> <supplier_cmpd_id>
T0923

> <smiles>
C[S](=O)(=O)OCCCCO[S](C)(=O)=O

> <pd_targets>
{TSHR,ALDH1A1,KDM4E,LEF,LMNA,ALOX15,MMP9}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Protease,"Peptide receptor (family A GPCR)","Lysine demethylase",
"Metallo protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Metallo protease MAM clan","Metallo protease M34 family","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Glycoprotein hormone receptors","1.14.11.- Histone demethylases",Lipo
xygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Developmental Biology","Infectious disease","Biological oxidations",Mitotic,"Metabolism of lipids","Nervous system development","Leishmania infection","Phase I - Func
tionalization of compounds","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Leishmania parasite growth and survival","Et
hanol oxidation","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Anti-inflammatory response favouring Leishmania par
asite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{busulfan,55-98-1,55981,Myleran,Busulphan,Sulphabutin,Myelosan,Leucosulfan,Busulfex,Citosulfan,Mielucin,Misulban,Mitostan,Myeloleukon,Mylecytan,Sulfabutin,Mablin,Mielevcin,Milecitan,Mielosan,Mileran,"
butane-1,4-diyl dimethanesulfonate","butane1,4diyl dimethanesulfonate",Buzulfan,1,4-Di,4Di,T0923,750,NSC750,SAM002554887,1500152,Prestw-1179,"NSC 750
NSC 750",Busulfan,CPD000058613,BUSULFAN}

> <pdid>
PD002449

> <targets>
{Apoptosis,DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    9.0964   -0.7233    0.0000 C   0  0
    7.8010   -1.4797    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3193   -9.7510    0.0000 N   0  0
   -2.6217  -10.4969    0.0000 C   0  0
   -3.9179   -9.7420    0.0000 O   0  0
   -2.6279  -11.9977    0.0000 C   0  0
   -3.9284  -12.7451    0.0000 C   0  0
   -3.9316  -14.2451    0.0000 C   0  0
   -2.6341  -14.9978    0.0000 C   0  0
   -2.6372  -16.4978    0.0000 C   0  0
   -1.3335  -14.2505    0.0000 C   0  0
   -0.0337  -15.0010    0.0000 O   0  0
    1.2658  -14.2518    0.0000 C   0  0
   -1.3304  -12.7505    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4857    3.7625    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 28  1  0
 24 37  1  0
 37 38  2  0
 38 21  1  0
  5 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16773

> <plate>
PLATE 001

> <well>
L17

> <supplier_cmpd_name>
Voxtalisib Analogue

> <ctcr_id>
3041

> <supplier_cmpd_id>
T1826

> <smiles>
COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(NC(=O)c5ccc(C)c(OC)c5)cc4)cc(OC)c1

> <pd_targets>
{PIK3CD,MTOR,PRKDC,PIK3CA,MLST8,RPTOR,PIK3CB,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly","Other PIKK family kinases"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"Signal Transduction",Metabolism,"Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Innate Immune System","Diseases of 
signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Signaling by Interleukins","Generic Transcription Pathway","Cytos
olic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Signaling by Insulin receptor","Phospholipid metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Transcriptional Re
gulation by TP53","STING mediated induction of host immune responses","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","PI Metabolism","Interleukin receptor SHC signaling","Regula
tion of TP53 Activity","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression an
d Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{NSC-768100,NSC768100,NSC-800992,NSC800992,"Voxtalisib (SAR245409, XL765)",XL765,1349796-36-6,1349796366,1123889-87-1,1123889871,XL-765,PI3K-IN-1,PI3KIN1,"Voxtalisib Analogue","XL 765","SAR245409 (XL7
65)",Voxtalisib-Analog,VoxtalisibAnalog,CHEBI:71958,"Exelixis pI3K inhibitor","XL-147 derivative 1","XL147 derivative 1",CS-,CS,T1826,S1523}

> <pdid>
PD003336

> <targets>
{PI3K,mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{49867926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    8.8990   -3.2240    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2580    0.9183    0.0000 O   0  0
   -7.6935   -2.0117    0.0000 N   0  0
   -7.9647   -3.4878    0.0000 C   0  0
   -6.8223   -4.4598    0.0000 O   0  0
   -9.3784   -3.9919    0.0000 C   0  0  2  0  0  0
   -9.6495   -5.4680    0.0000 C   0  0
  -11.0632   -5.9721    0.0000 C   0  0
  -11.3364   -7.4471    0.0000 C   0  0
  -12.7503   -7.9480    0.0000 C   0  0
  -13.8910   -6.9740    0.0000 C   0  0
  -13.6179   -5.4991    0.0000 C   0  0
  -12.2040   -4.9982    0.0000 C   0  0
  -15.3067   -7.4723    0.0000 O   0  0
  -16.4461   -6.4967    0.0000 C   0  0
  -10.5208   -3.0199    0.0000 N   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    6.3990   -3.2240    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  1
 19 20  1  0
 16 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 24 34  1  6
 15 35  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16774

> <plate>
PLATE 001

> <well>
L18

> <supplier_cmpd_name>
Puromycin dihydrochloride

> <ctcr_id>
11210

> <supplier_cmpd_id>
T2219

> <smiles>
Cl.CN(C)c1ncnc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)NC(=O)[C@H](Cc1ccc(cc1)OC)N)O.Cl

> <pd_targets>
{NPEPPS,ANPEP,RORC,TP53,HTT,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Protease,"Nuclear receptor","Cytochrome P450","Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protea
se MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease M1 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","MA: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","CYP3 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Adaptive Immune System","Innate Immune System","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lip
ids","Class I MHC mediated antigen processing & presentation","Neutrophil degranulation","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Biosynt
hesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Stabili
zation of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Q27286544,"Puromycin dihydrochloride",58-58-2,"Puromycin hydrochloride","Puromycin (Dihydrochloride)",UNII-PGN54228S5,"Puromycin 2HCl",PGN54228S5,MFCD00012691,"CL 16,536","P 638 dihydrochloride","Sty
lomycin dihydrochloride","3123L, dihydrochloride","Puromycin HCl","CL 13,900 dihydrochloride","Stylomycin hydrochloride","X 185",NCGC00094893-01,"NSC 3055","EINECS 200-387-8","CL16,536",AI3-26818,"pur
omycine dihydrochloride",CAS-58-58-2,SCHEMBL4317,DSSTox_CID_25861,DSSTox_RID_81181,DSSTox_GSID_45861,"Puromycin dihydrochloride from Streptomyces alboniger",C22H29N7O5.2HCl,CHEMBL2104870,DTXSID7045861
,HY-B1743A,Tox21_111352,AKOS024457973,CS-6857,FS-5016,"Puromycin dihydrochloride (animal free)",P-540,X3352,"Puromycin dihydrochloride.Cell cultured tested","Puromycin dihydrochloride from Streptomyce
s alboniger, >=98 (HPLC), powder",T2219}

> <pdid>
PD004400

> <targets>
{DNA synthesis,60S ribosome,Antibiotic,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{443311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16775

> <plate>
PLATE 001

> <well>
L19

> <supplier_cmpd_name>
Pemetrexed acid

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4978   -0.7562    0.0000 N   0  0
    7.7969   -1.5062    0.0000 C   0  0
    9.0960   -0.7561    0.0000 C   0  0
    9.0959    0.7439    0.0000 O   0  0
    7.7969    1.4938    0.0000 C   0  0
    6.4979    0.7438    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16776

> <plate>
PLATE 001

> <well>
L20

> <supplier_cmpd_name>
KU55933

> <ctcr_id>
4896

> <supplier_cmpd_id>
T2685

> <smiles>
O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5

> <pd_targets>
{PIK3CB,ATM,PRKDC,PIK3CA,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK f
amily kinases","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Cell Cycle Checkpoints","Innate Immune System","Diseases of sign
al transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by Insulin receptor","G1/S DNA Damage Checkpoints","Cytosolic sensors of pathogen-associa
ted DNA","Signaling by FGFR in disease","Generic Transcription Pathway","Insulin receptor signalling cascade","p53-Dependent G1/S DNA damage checkpoint","STING mediated induction of host immune respon
ses","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","IRS-mediated signalling","p53-Dependent G1 DNA Damage Response","IRF3-mediated induction of type I IFN","FGFR1 mutant recepto
r activation","Regulation of TP53 Activity","PI3K Cascade","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Autodegradation of the 
E3 ubiquitin ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{ATM,PRKDC}

> <broad_moa>
{"ATM kinase inhibitor"}

> <synonyms>
{KU-55933,KU55933,587871-26-9,587871269,"ATM Kinase Inhibitor",2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one,2Morpholino6(thianthren1yl)4Hpyran4one,"KU 55933",2-Morpholin-4-yl-6-thianthren-1-ylpyran
-4-one,2Morpholin4yl6thianthren1ylpyran4one,2-Morpholin-4-yl-6-thianthren-1-yl-pyran-4-one,"KU-55933 (ATM Kinase Inhibitor)","KU55933 (ATM Kinase Inhibitor)",UNII-O,UNIIO,T2685,S1092,"EMD 118500","Se 
S1092",3544,118500}

> <pdid>
PD003488

> <targets>
{ATM,"ATM Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{5278396}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6053    7.5009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16777

> <plate>
PLATE 001

> <well>
L21

> <supplier_cmpd_name>
Levofloxacin Hemihydrate

> <ctcr_id>
3987

> <supplier_cmpd_id>
T1451

> <smiles>
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{GYRA,POLB,SKA,KDM4E,RCE1,SLC47A1,PARC,PARE,GYRB,HSD17B10,ALDH1A1,HPGD,ALB,STE24,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,TOP2A,CHRM1
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Isomerase,Kinase,Eraser,Protease,"Electrochemical transporter","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Jumonji domain-c
ontaining","Metallo protease unclassified clan","SLC47 family of multidrug and toxin extrusion transporters","Metallo protease M79 family","Secreted protein","Ion channel",Oxidoreductase,"Ligand-gated
 ion channel","GABA-A receptor","Serine protease","Metallo protease MAE clan","Serine protease PA clan","Metallo protease M48A subfamily","Serine protease S1A subfamily","Membrane receptor","Family A 
G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","M-: Metallo (M) Peptidases","SLC47 family of mul
tidrug and toxin extrusion transporters","M79: Prenyl protease 2","Eicosanoid turnover","DNA topoisomerases","Prostaglandin synthases",Receptors,"G protein-coupled receptors","Acetylcholine receptors 
(muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Transport of small molecules","Base Excision Repair","MAPK family signaling cascades","SLC-mediated transmembrane transport","Resolution of Abasic Sites (AP sites)
","MAPK1/MAPK3 signaling","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RAF/MAP kinase ca
scade","PCNA-Dependent Long Patch Base Excision Repair","RAS processing",Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids",Mitotic,"Bra
nched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Mitotic G1 phase and G1/S transition
","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","G0 and Early G1","Biosynthesis of D-series resolvins","Recycling of bile acids and salts","Transcription 
of E2F targets under negative control by DREAM complex","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine rece
ptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{S-(-)-Ofloxacin,S()Ofloxacin,"CCRIS 4074",LEVOFLOXACIN,100986-85-4,100986854,Levaquin,Quixin,Iquix,Cravit,(-)-Ofloxacin,()Ofloxacin,"Ofloxacin S-(-)-form","Ofloxacin S()form",Levofloxacine,(S)-Ofloxa
cin,(S)Ofloxacin,Tavanic,Levofloxacino,Levofloxacinum,Oftaquix,L-Ofloxacin,LOfloxacin,Floxacin,DR-3355,DR3355,"Levofloxacin hydra",T0902,T1451,SAM001246758,1504260,Ofloxacin,"Levofloxacin Hemihydrate"
,CPD000466387}

> <pdid>
PD001207

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{149096,6956357}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 O   0  0
    5.1253   -4.3743    0.0000 C   0  0
    6.5937   -4.6845    0.0000 C   0  0
    7.0600   -6.1102    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 14 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16778

> <plate>
PLATE 001

> <well>
L22

> <supplier_cmpd_name>
Aciclovir

> <ctcr_id>
11095

> <supplier_cmpd_id>
T1454

> <smiles>
c12c(ncn1COCCO)c(=O)[nH]c(n2)N

> <pd_targets>
{PUNA,HBB,TK1,HSD17B10,PNP,TSHR,USP2,BLM,RECQL}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Membrane receptor",Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Protease,"Peptide receptor (family A GPCR)","Cysteine protease","Glycohormone receptor",
"Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"2.4.2.1 Purine-nucleoside phosphorylase","G protein-coupled receptors","Peptidases and proteinases","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-s
pecific protease"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","DNA Repair","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of nucleotides","
Infectious disease","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","Branched-chain amino acid catabolism","Nucleob
ase catabolism","Leishmania infection","Generic Transcription Pathway","Homology Directed Repair","G1/S Transition","Purine catabolism","Leishmania parasite growth and survival","Transcriptional Regul
ation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and
 Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acyclovir & Pluronic F-68","Acyclovir & Pluronic F68",Cyclovir,Poviral,Sitavir,acyclovir,Aciclovir,Acycloguanosine,59277-89-3,59277893,Zovirax,Vipral,Virorax,Wellcome-248U,Wellcome248U,9-((2-Hydroxy
ethoxy)methyl)guanine,9((2Hydroxyethoxy)methyl)guanine,Aciclovirum,Zovir,2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one,2Amino9((2hydroxyethoxy)methyl)1Hpurin6(9H)one,T1454}

> <pdid>
PD000980

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135398513}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16779

> <plate>
PLATE 001

> <well>
M3

> <supplier_cmpd_name>
Catharanthine

> <ctcr_id>
4209

> <supplier_cmpd_id>
T2782

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0180   -4.4679    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5990   -4.4584    0.0000 C   0  0
   -3.8983   -3.7090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16  8  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  5  1  0
 26 18  1  0
 26 27  1  6
 23 28  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16780

> <plate>
PLATE 001

> <well>
M4

> <supplier_cmpd_name>
Forskolin

> <ctcr_id>
7204

> <supplier_cmpd_id>
T2939

> <smiles>
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <pd_targets>
{NR1I2,ADCY1,SCN1A,SCN2A,SCN3A,SLC2A1,KMT2A,NR0B1,ABCB1,RXFP1,CFTR,PMP22,BLM,GMNN,MAPK1,NPSR1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter",Reader,"Primary active 
transporter","Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","SLC superfamily of solute carriers",Bromodomain,"Nuclear h
ormone receptor subfamily 0","ATP-binding cassette","Peptide receptor (family A GPCR)","Chloride channel","Nuclear hormone receptor subfamily 1 group I","SLC02 family of hexose and sugar alcohol trans
porters","Nuclear hormone receptor subfamily 0 group B","ABCB subfamily","Relaxin-like peptide receptor (family A GPCR)","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor
 subfamily 1 group I member 2","Nuclear hormone receptor subfamily 0 group B member 1","Relaxin receptor","Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","Short peptide rece
ptor (family A GPCR)","CMGC protein kinase MAPK family","Neuropeptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","SLC superfamily of solute carriers","Chromatin modifying enzymes","ATP-binding casse
tte transporter family","G protein-coupled receptors","Other ion channels","1I. Vitamin D receptor-like receptors","Adenylyl cyclases (ACs)","SLC2 family of hexose and sugar alcohol transporters","2.1
.1.43 Histone methyltransferases (HMTs)","0B. DAX-like receptors","ABCB subfamily","Relaxin family peptide receptors","Chloride channels","Class I transporters",CFTR,"Kinases (EC 2.7.x.x)","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,Autophagy,"Post-translational protein modification","Transmission across Chemical Synapses","Disorders 
of transmembrane transporters","RNA Polymerase II Transcription","Abacavir transport and metabolism","Infectious disease",Macroautophagy,SUMOylation,"Neurotransmitter receptors and postsynaptic signal
 transmission","SLC transporter disorders","Generic Transcription Pathway","Abacavir transmembrane transport","Leishmania infection","Selective autophagy","SUMO E3 ligases SUMOylate target proteins","
GABA receptor activation","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Leishmania parasite growth an
d survival",Aggrephagy,"SUMOylation of intracellular receptors","GABA B receptor activation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory 
response favouring Leishmania parasite infection","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenylate cyclase inhibitory pathway","Developmental Biolog
y","DNA Repair","Cell Cycle","Immune System","Nervous system development","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelinatio
n","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Toll
 Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","MyD88 cascade initiated on plasma membrane","Homologous DNA Pairing and Stran
d Exchange","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADCY2,ADCY5,GNAS}

> <broad_moa>
{"adenylyl cyclase activator"}

> <synonyms>
{forskolin,Colforsin,66575-29-9,66575299,Coleonol,colforsina,colforsine,colforsinum,Boforsin,Coleonolk,UNII-1F7A44V6OU,UNII1F7A44V6OU,"HL 362","7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxyl
abd-14-en-11-one","7betaAcetoxy8,13epoxy1alpha,6beta,9alphatrihydroxylabd14en11one","L 75 1362B",C22H34O7,66428-89-5,66428895,CHEMBL52606,1F7A44V6,T2939,S2449,Forskolin}

> <pdid>
PD000867

> <targets>
{cAMP}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{47936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    7.5987   -1.1217    0.0000 Cl  0  0
    5.0987   -1.1217    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16781

> <plate>
PLATE 001

> <well>
M5

> <supplier_cmpd_name>
Minaprine dihydrochloride

> <ctcr_id>
1717

> <supplier_cmpd_id>
T0338

> <smiles>
Cl.Cl.Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3

> <pd_targets>
{CYP3A4,ACHE,LMNA,AMPC,IMPA1,CYP1A2,CHRM1,CYP2D6,MAOA,DRD1,DRD2,HTR2A,HTR2B,HTR2C,SLC6A4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 3
","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Monoamin
e receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2D6","Dopamine receptor","Sero
tonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Acetylcholine turnover","Inositol phosphate turnover","G protein-coupled receptors","Catecholamine turnover","SLC superfamily of solute carriers","CY
P3 family","Inositol monophosphatase","CYP1 family","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter fa
mily","Dopamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Neuronal System",Disease,"Metabolism of lipids",Mitotic,"Inositol phosphate metabolism","Biological oxidations","Signaling by GPCR","Transmission across
 Chemical Synapses","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","M Phase","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Funct
ionalization of compounds","GPCR ligand binding","Neurotransmitter clearance","Leishmania infection","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anapha
se","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Amine Oxidase reactions","Serotonin clearance from the synaptic cleft","Leishmania parasite growth and surviv
al","Biosynthesis of maresins","Synthesis of PC","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Musc
arinic acetylcholine receptors","CYP2E1 reactions","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{ACHE,CHRM1,DRD1,DRD2,HTR2A,HTR2B,HTR2C,MAOA,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{RESTW6,"Minaprine dihydrochloride","MINAPRINE HYDROCHLORIDE",25953-17-7,25953177,"Minaprine (dihydrochloride)",UNII-82Y7NT6DFT,UNII82Y7NT6DFT,30038CB,"Minaprine hydrochloride (USAN)","Minaprine HCl",
82Y7NT6DFT,"AGR 620","MINAPRIN DIHYDROCHLORIDE",4-methyl-N-(2-morpholinoethy,4methylN(2morpholinoethy,T0338,1501120,Prestw-66}

> <pdid>
PD009708

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{33254,25058183}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.1065    2.8606    0.0000 C   0  0
   -0.3930    2.8217    0.0000 C   0  0
   -1.1760    4.1011    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -2.5947    1.4650    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  1   4   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16782

> <plate>
PLATE 001

> <well>
M6

> <supplier_cmpd_name>
Ipratropium bromide monohydrate

> <ctcr_id>
7023

> <supplier_cmpd_id>
T0098

> <smiles>
CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CHRM1,CHRM3,CHRM2,CHRM5,CHRM4,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Family A G protein-coupled receptor",Reader,Transferase,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Acetylcholine re
ceptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{ipratropium,Atrovent,60205-81-4,60205814,"60205 81 4","Atrovent Hfa","Ipratropium bromide monohydrate",CHEMBL1237108,Ipraxa,Prestwick0_000575,Prestwick0000575,Prestwick0-000575,"Prestwick0 000575",Pr
estwick1_000575,Prestwick1000575,Prestwick1-000575,"Prestwick1 000575",Prestwick1,SAM002564215,CPD001906775}

> <pdid>
PD002966

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3746}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
   15.5002   -7.5017    0.0000 Br  0  5
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -2.6017  -10.5034    0.0000 O   0  0
   -0.0032  -10.4997    0.0000 O   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.3007  -12.7491    0.0000 C   0  0
    1.3038  -14.2500    0.0000 N   0  3
    2.6015  -13.4977    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6076  -16.4985    0.0000 C   0  0
    0.0054  -15.0026    0.0000 C   0  0
    0.0070  -16.5026    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16783

> <plate>
PLATE 001

> <well>
M7

> <supplier_cmpd_name>
Otilonium bromide

> <ctcr_id>
6628

> <supplier_cmpd_id>
T1474

> <smiles>
[Br-].CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

> <pd_targets>
{KMT2A,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{CACNA1C}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{26095-59-0,26095590,"26095 59 0","Octylonium bromide",Octylonium,"Otilonium (bromide)",SP63,UNII-21HN3N72PV,UNII21HN3N72PV,"UNII 21HN3N72PV",21HN3N72PV,Spasmomen,DSSTox_CID_26357,DSSToxCID26357,DSSTo
x-CID-26357,"DSSTox CID 26357",DSSTox_RID_81559,DSSToxRID81559,DSSTox-RID-81559,"DSSTox RID 81559",DSSTox_GSID_46357,DSSToxGSID46357,DSSTox-GSID-46357,"DSSTox GSID 46357","Otilonii bromidum","Ottiloni
o bromuro","Ottilonio bromuro (Italian)",T1474,S3047,S3048,"Otilonium bromide","Solifenacin succinate","Otilonium Bromide"}

> <pdid>
PD014241

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{72092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    6.1800   -0.5178    0.0000 Br  0  0
   -2.8159   -4.7248    0.0000 C   0  0
   -3.6016   -3.4471    0.0000 O   0  0
   -2.8900   -2.1300    0.0000 C   0  0
   -3.6900   -0.8600    0.0000 C   0  0
   -2.9600    0.3900    0.0000 C   0  0
   -1.4800    0.3900    0.0000 C   0  0
   -0.7800    1.6800    0.0000 C   0  0
    0.6500    1.7000    0.0000 C   0  0
    1.4200    0.4600    0.0000 C   0  0
    2.9000    0.5000    0.0000 C   0  0
    3.6800   -0.7900    0.0000 C   0  0
    2.9700   -2.0400    0.0000 C   0  0
    1.4800   -2.0400    0.0000 C   0  0
    0.7000   -0.8000    0.0000 C   0  0  1  0  0  0
   -0.1200    0.2700    0.0000 C   0  0
   -0.1900    2.9600    0.0000 C   0  0
    1.3400    2.9600    0.0000 N   0  0
    2.6455    3.6988    0.0000 C   0  0
   -0.6700   -0.8400    0.0000 C   0  0
   -1.4200   -2.1000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 15 20  1  0
 20  7  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16784

> <plate>
PLATE 001

> <well>
M8

> <supplier_cmpd_name>
Dextromethorphan HBr monohydrate

> <ctcr_id>
2831

> <supplier_cmpd_id>
T0262

> <smiles>
Br.COc1ccc2CC3C4CCCC[C@]4(CCN3C)c2c1

> <pd_targets>
{TSHR,CHRM1,CYP2D26,CYP2D6,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SIGMAR1,SCN1A,SCN2A,SCN3A,CYP2D3,LMNA,CHRNA3,CHRNB4,SLC22A1,SLC6A4,TAS2R46,CHRNA2,PGRMC1,CHRNA4,CHRNB2,CHRNA7,OPRM1,OPRD1,OPR
K1,CYBA,CYBB,NCF1,NCF2,NCF4,RAC1,RAC2,SLC6A2,PMP22}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Other nuclear protein",Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Voltage-gated i
on channel","Electrochemical transporter","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Ionotropic glutamate receptor","Voltage-gated sodium 
channel","Nicotinic acetylcholine receptor","SLC superfamily of solute carriers","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","NMDA receptor","Nicotinic acetylcholine recep
tor alpha subunit","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter transporter family","Nicotinic acetylcholine receptor beta subunit","Short peptide receptor (family A
 GPCR)","Acetylcholine receptor","Cytochrome P450 2D2","Cytochrome P450 2D6","Cytochrome P450 2D3","Opioid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Sigma receptors","Ligand-gated ion channels","SLC superfamily of solute carriers
","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Ionotropic glutamate receptors","SLC22 family of organic cation and anion transporter
s","SLC6 neurotransmitter transporter family","Orphan and other 7TM receptors","Nicotinic acetylcholine receptors","Opioid receptors","Organic cation transporters (OCT)","Monoamine transporter subfami
ly","Taste 2 receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Neuronal System","Cell Cycle","Transport of small molecules","Immune System","Gene expression (Transcription)","Developmental Biology","Infectious disease","
Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses",Mitotic,"SLC-mediated transmembrane transport","Innate Immune System","RNA Polymerase II Transcription","Disorders of
 transmembrane transporters","Nervous system development","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","SARS-CoV Infections","Neurotransmitter receptors and 
postsynaptic signal transmission","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","GPCR downstream signalling","Neutrophil degranula
tion","Generic Transcription Pathway","SLC transporter disorders","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like 
receptors)","Cytochrome P450 - arranged by substrate type","Potential therapeutics for SARS","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Organic cation/ani
on/zwitterion transport","Serotonin clearance from the synaptic cleft","G alpha (i) signalling events","Acetylcholine binding and downstream events","Transcriptional Regulation by MECP2","Defective SL
C6A2 causes orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Post NMDA receptor activation events","Mito
tic Anaphase","Organic cation transport","Postsynaptic nicotinic acetylcholine receptors","Assembly and cell surface presentation of NMDA receptors","Opioid Signalling","Peptide ligand-binding recepto
rs","MECP2 regulates neuronal receptors and channels","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Long-term potentiation","Nuclea
r Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","G-protein activation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA7,CHRNB2,CHRNB4,CYBA,CYBB,GRIN3A,NCF1,NCF2,NCF4,OPRD1,OPRK1,OPRM1,PGRMC1,RAC1,RAC2,SIGMAR1,SLC6A2,SLC6A4}

> <broad_moa>
{"glutamate receptor antagonist","sigma receptor agonist"}

> <synonyms>
{SPECTRUM1500233,HMS1920E10,Pharmakon1600-01500233,Pharmakon160001500233,CCG-40203,CCG40203,NSC756723,NSC-756723,T0262,1500233,"Dextromethorphan HBr monohydrate","DEXTROMETHORPHAN HYDROBROMIDE"}

> <pdid>
PD009985

> <targets>
{}

> <classes>
{antitussive}

> <pubchem_cids>
{5702039}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 P   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2010    1.5002    0.0000 O   0  5
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  1
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16785

> <plate>
PLATE 001

> <well>
M9

> <supplier_cmpd_name>
Glycerophosphocholine

> <ctcr_id>
11361

> <supplier_cmpd_id>
T4439

> <smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Alfoscerate",SN-glycero-3-phosphocholine,SNglycero3phosphocholine,28319-77-9,28319779,"Choline glycerophosphate",Glycerophosphocholine,Glycerophosphorylcholine,"Choline Alphoscerate",L-alpha
-Glycerophosphorylcholine,LalphaGlycerophosphorylcholine,L-alpha-Glycerophosphocholine,LalphaGlycerophosphocholine,"Cholini gly",T4439}

> <pdid>
PD012340

> <targets>
{AChE,Endogenous Metabolite}

> <classes>
{Neuroscience,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{657272}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16786

> <plate>
PLATE 001

> <well>
M10

> <supplier_cmpd_name>
Choline chloride

> <ctcr_id>
3425

> <supplier_cmpd_id>
T1039

> <smiles>
[Cl-].C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CHOLINE CHLORIDE",67-48-1,67481,Hepacholine,Biocolina,Biocoline,Lipotril,"2-Hydroxy-N,N,N-trimethylethanaminium chloride","2HydroxyN,N,Ntrimethylethanaminium chloride",Paresan,"(2-Hydroxyethyl)trime
thylammonium chloride","(2Hydroxyethyl)trimethylammonium chloride","Luridin chloride","Choline hydrochloride","Bilineurin chloride",H,T1039,1503428,"Choline chloride"}

> <pdid>

> <targets>
{}

> <classes>
{hepatoprotectant,choleretic,lipotropic}

> <pubchem_cids>
{522265,6209}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 38  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    7.7960   -1.5190    0.0000 C   0  0
    9.0965   -0.7716    0.0000 O   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6086    1.4995    0.0000 O   0  0
    2.6160    3.0003    0.0000 C   0  0
    3.9189    3.7436    0.0000 O   0  0
    1.3204    3.7579    0.0000 C   0  0
    1.3278    5.2579    0.0000 C   0  0
    0.0175    3.0147    0.0000 C   0  0
    2.5893   -6.0044    0.0000 C   0  0
    1.2924   -5.2507    0.0000 C   0  0
    2.5845   -7.5044    0.0000 C   0  0
   12.8972    0.7483    0.0000 O   0  0
   12.8972   -0.7517    0.0000 C   0  0
   11.5979   -1.5013    0.0000 O   0  0
   14.1972   -1.5017    0.0000 C   0  0
   15.4972   -0.7517    0.0000 C   0  0
   16.7972   -1.5017    0.0000 C   0  0
   16.7972   -3.0017    0.0000 O   0  0
   18.0964   -0.7521    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16787

> <plate>
PLATE 001

> <well>
M11

> <supplier_cmpd_name>
Fesoterodine fumarate

> <ctcr_id>
7427

> <supplier_cmpd_id>
T1475

> <smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(CO)ccc2OC(=O)C(C)C)C(C)C.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fesoterodine fumarate",286930-03-8,286930038,"286930 03 8",Toviaz,"SPM 907","SPM 8272","Fesoterodine maleate",UNII-EOS72165S7,UNIIEOS72165S7,"UNII EOS72165S7",SPM-907,SPM907,"Fesoterodine (fumarate)
","(R)-Fesoterodine fumarate","(R)Fesoterodine fumarate","(R)Fesoterodine fu",S2240,"Fesoterodine Fumarate","Fesoterodine Fumarate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9849808}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    8.9632    0.7733    0.0000 Cl  0  0
    6.4625    6.7757    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 N   0  0
    6.4611    3.7714    0.0000 C   0  0
    6.4588    2.2714    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
    2.5430   -3.0120    0.0000 C   0  0
    2.5063   -4.5115    0.0000 C   0  0
    1.1893   -5.2294    0.0000 C   0  0
   -0.0910   -4.4478    0.0000 C   0  0
   -0.0543   -2.9483    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16788

> <plate>
PLATE 001

> <well>
M12

> <supplier_cmpd_name>
Dicyclomine hydrochloride

> <ctcr_id>
11097

> <supplier_cmpd_id>
T1460

> <smiles>
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <pd_targets>
{TSHR,THPO,CYP3A4,MAPK1,KMT2A,MEN1,NPSR1,CHRM2,CHRM1,CHRM3,LMNA,CYP1A2,CHRM4,CYP2D6,SCN1A,SCN2A,SCN3A,ABCB11,HSD17B10,TDP1,PMP22,DRD3,HTR2A,HTR2C,HTR6,SIGMAR1,KCNH2,HRH2,CHRM5,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,Reader,"Volta
ge-gated ion channel","Primary active transporter",Oxidoreductase,Hydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase",Bromodomain,"Small molecule receptor (family 
A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Voltage-gated sodium channel","ATP-binding cassette","Potassium channels","Glycohormone receptor","Cytochrome P450 family 3A","CMGC prot
ein kinase group","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P
450 3A4","CMGC protein kinase MAPK family","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine receptor","Serotonin receptor","Histamine receptor","C
MGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Sigma receptors
","Voltage-gated ion channels","Glycoprotein hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","CYP1 fam
ily","CYP2 family: drug metabolising subset","ABCB subfamily","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Histamine receptors","Mitogen-activated protein kinases (MAP ki
nases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Immune System","Signal Transduction","Cell Cycle","DNA Repair","Developmental Biology","Muscle contraction","Infectious disease","Platelet activation","signaling and ag
gregation","Metabolism of lipids","Innate Immune System","Signaling by GPCR",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Nervous syste
m development","Cardiac conduction","Leishmania infection","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","GPCR ligan
d binding","M Phase","Phase I - Functionalization of compounds","Metabolism of steroids","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","EGR2 and SOX10-mediated initiation o
f Schwann cell myelination","SARS-CoV Infections","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","C
lass A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Potential therapeutics for SARS","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Mitotic Anaphase",Xenobiotics,"Synthe
sis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Nuclear En
velope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors
","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Dicyclomine hydrochloride","Dicyclomine Hcl",67-92-5,67925,"67 92 5","Dicycloverine hydrochloride",Procyclomin,Bentomine,"Dicyclomine (hydrochloride)",Mamiesan,Merbentyl,Sawamin,Atumin,Dyspas,Oxityl
-P,OxitylP,"Oxityl P","Diocyl hydrochloride","Wyovin hydrochlor",T1460}

> <pdid>
PD009709

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{441344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  5  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16789

> <plate>
PLATE 001

> <well>
M13

> <supplier_cmpd_name>
Isoxazole

> <ctcr_id>
12019

> <supplier_cmpd_id>
T7500

> <smiles>
O1C=CC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ISOXAZOLE,288-14-2,288142,"1,2-oxazole","1,2oxazole",1-Oxa-2-azacyclopentadiene,1Oxa2azacyclopentadiene,Isooxazole,UNII-00SRW0M6PW,UNII00SRW0M6PW,"Isoxazole, 99",MFCD00003149,00SRW0M6PW,CHEBI:35595,I
soxazoles,"EINECS 206-018-7","EINECS 2060187","NSC 137774",PubChem8623,ACMC-209h4x,ACMC209h4x,CHEMBL13257,DTXSID7059775,STR08895,ZINC,T7500,Isoxazole}

> <pdid>
PD098868

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9254}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   11.5927    1.1197    0.0000 O   0  0
   10.2924    0.3719    0.0000 C   0  0
    8.9941    1.1250    0.0000 C   0  0
    7.6924    0.3781    0.0000 C   0  0
    6.3942    1.1312    0.0000 N   0  0
    5.0920    0.3865    0.0000 C   0  0
    3.7961    1.1419    0.0000 C   0  0
    3.8023    2.6419    0.0000 C   0  0
    5.1044    3.3865    0.0000 C   0  0
    6.4003    2.6312    0.0000 C   0  0
   10.2902   -1.1289    0.0000 C   0  0
   11.5882   -1.8808    0.0000 C   0  0
   11.5861   -3.3808    0.0000 C   0  0
   10.2859   -4.1289    0.0000 C   0  0
    8.9880   -3.3771    0.0000 C   0  0
    8.9901   -1.8771    0.0000 C   0  0
   10.2952    1.8727    0.0000 C   0  0
   11.5957    2.6202    0.0000 C   0  0
   11.5985    4.1202    0.0000 C   0  0
   10.3009    4.8727    0.0000 C   0  0
    9.0004    4.1251    0.0000 C   0  0
    8.9976    2.6251    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16790

> <plate>
PLATE 001

> <well>
M14

> <supplier_cmpd_name>
Loxeen

> <ctcr_id>
2861

> <supplier_cmpd_id>
T1072

> <smiles>
C[S](O)(=O)=O.OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{CYP2D6,LMNA,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrome P450 2D6","CMGC protein kinase 
MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfami
ly"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Biological oxidations",Mitotic,"Innate Immune System","Phase I - Functionalization of compounds","M Phase","Toll-like Receptor Cascades","Cytochrome P450 - ar
ranged by substrate type","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Nuclear
 Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{"Pridinol methanesulfonate",6856-31-1,6856311,"Pridinol methanesulfonate salt","Pridinol mesilate",UNII-AQ4K0AJT6G,UNIIAQ4K0AJT6G,Prestwick_138,Prestwick138,Prestwick-138,"Prestwick 138","Pridinol (m
esylate)",AQ4K0AJT6G,"1,1-diphenyl-3-piperidin-1-ylpropan-1-ol;methanesulfonic acid","1,1diphenyl3piperidin1ylpropan1ol;methanesulfonic acid",MLS0,T1072,1503077,Prestw-799,Loxeen,"PRIDINOL METHANESULF
ONATE"}

> <pdid>
PD013310

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{165542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 P   0  0
    3.8964    0.7545    0.0000 S   0  0
    5.2216    0.0237    0.0000 O   0  0
    5.2178    1.5245    0.0000 C   0  0
    6.5144    2.2787    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16791

> <plate>
PLATE 001

> <well>
M15

> <supplier_cmpd_name>
Clorpyrifos

> <ctcr_id>
11323

> <supplier_cmpd_id>
T0995

> <smiles>
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl

> <pd_targets>
{TDP1,ALDH1A1,ALOX15,TSHR,MAPT,ACE,ALOX12,ATM,FFP,CYP3A4,ACHE,LEF,HSD17B10,MGLL,FAAH,CNR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Transferase,"Cytochrome P450",Protease,"Peptide receptor (family A GPCR)","P
rotein Kinase","Cytochrome P450 family 3","Metallo protease","Glycohormone receptor","Atypical protein kinase group","Cytochrome P450 family 3A","Metallo protease MAE clan","Atypical protein kinase PI
KK family","Cytochrome P450 3A4","Metallo protease M34 family","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Lipoxygenases,"Glycoprotein hormone receptors",Atypical,"CYP3 family","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","Peptidases and proteinases","Endocannabinoid turnover","Acetylcholine turnover","SC: Serine (S) Peptidases","<i>N</i>-Acyleth
anolamine turnover","Cannabinoid receptors","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Neuronal System","Cell Cycle","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Infectious disease","Transmission across Chemical Synap
ses","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Branched-chain amino acid c
atabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkp
oint","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor 
activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production"
,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Signa
l Transduction","Signaling by GPCR","Phospholipid metabolism","Fatty acid metabolism","GPCR downstream signalling","Glycerophospholipid biosynthesis","Arachidonic acid metabolism","G alpha (i) signall
ing events","Acyl chain remodeling of DAG and TAG","Synthesis of PC"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{chlorpyrifos,2921-88-2,2921882,Chlorpyriphos,Dursban,Lorsban,Trichlorpyrphos,Brodan,Chlorpyrifos-ethyl,Chlorpyrifosethyl,Piridane,Coroban,Equity,Lentrek,Pyrinex,Stipend,Lock-On,LockOn,Killmaster,Boni
del,Danusban,Geodinfos,Spannit,Tafaban,"Dowco 179",Durmet,Radar,Terial,Zidil,T0995,Clorpyrifos}

> <pdid>
PD001934

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{2730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16792

> <plate>
PLATE 001

> <well>
M16

> <supplier_cmpd_name>
2,6-Dihydroxypurine

> <ctcr_id>
8015

> <supplier_cmpd_id>
T0665

> <smiles>
O=C1NC(=O)c2nc[nH]c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{xanthine,69-89-6,69896,"69 89 6","2,6-Dihydroxypurine","2,6Dihydroxypurine","2,6 Dihydroxypurine",Isoxanthine,Xanthin,"2,6-dioxopurine","2,6dioxopurine","2,6 dioxopurine","1H-Purine-2,6(3H,7H)-dione"
,"1HPurine2,6(3H,7H)dione","1H Purine 2",6(3H,7H,NSC14664}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1188}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   14.4405   -0.0952    0.0000 Cl  0  0
   11.9405   -0.0952    0.0000 Cl  0  0
    9.4398   -3.4951    0.0000 C   0  0
    7.9774   -3.1613    0.0000 N   0  0
    6.9571   -4.2609    0.0000 C   0  0
    5.4947   -3.9271    0.0000 C   0  0
    5.0525   -2.4938    0.0000 N   0  0
    6.0729   -1.3942    0.0000 C   0  0
    7.5353   -1.7280    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16793

> <plate>
PLATE 001

> <well>
M17

> <supplier_cmpd_name>
Pirenzepine dihydrochloride

> <ctcr_id>
4436

> <supplier_cmpd_id>
T1542

> <smiles>
Cl.Cl.CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24

> <pd_targets>
{LMNA,GMNN,CHRM1,CHRM2,CHRM3,ADORA3,MACHR-A,CHRM4,CHRM5,GPM3,CYP2D6,ARRB1,CYP1A2,ALDH1A1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytochrome 
P450 family 2","Cytochrome P450 family 1","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Acetylcholine receptor","Adenosine re
ceptor","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Adenosine receptors","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,Mitotic,"Signaling by GPCR","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","M Phase",
"Mitotic G1 phase and G1/S transition","GPCR ligand binding","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","Mitotic Metaphase and Anaphase","G1/S Transition","Class A/1 (Rhodop
sin-like receptors)","Cytochrome P450 - arranged by substrate type","Signaling by RAS mutants","Ethanol oxidation","Mitotic Anaphase","Activation of the pre-replicative complex","Amine ligand-binding 
receptors","Nucleotide-like (purinergic) receptors",Xenobiotics,"Signaling downstream of RAS mutants","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Adenosine P1 receptors","
CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Pirenzepine dihydrochloride","Pirenzepine hydrochloride",29868-97-1,29868971,Tabe,"Pirenzepine 2HCl",Gastrozepin,"Pirenzepine HCl","Pirenzepine (dihydrochloride)",Pirenzepinehydrochloride,UNII-10YM4
03FLS,UNII10YM403FLS,LS519,10YM403FLS,Bisvanil,Leb,T1542,1501138,Prestw-129,"PIRENZEPINE HYDROCHLORIDE"}

> <pdid>
PD009857

> <targets>
{mAChR}

> <classes>
{antiulcer,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{71405,24883431}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   11.6243   -2.2458    0.0000 I   0  5
    7.1091   -5.2863    0.0000 C   0  0
    6.7654   -4.3473    0.0000 C   0  0
    7.7279   -3.1968    0.0000 C   0  0
    5.2871   -4.0883    0.0000 N   0  3
    4.3246   -5.2388    0.0000 C   0  0
    4.7712   -2.6789    0.0000 C   0  0
    3.2929   -2.4200    0.0000 C   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.7946   -2.1834    0.0000 C   0  0
    0.8097   -2.0102    0.0000 N   0  0
    2.3079   -3.5928    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.7424    0.1386    0.0000 C   0  0
    3.2302    1.5484    0.0000 C   0  0
    4.1949    2.6970    0.0000 C   0  0
    5.6720    2.4357    0.0000 C   0  0
    6.1843    1.0259    0.0000 C   0  0
    5.2195   -0.1226    0.0000 C   0  0
    5.8104   -5.5260    0.0000 C   0  0
    4.8470   -6.6757    0.0000 C   0  0
    6.7953   -5.6993    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16794

> <plate>
PLATE 001

> <well>
M18

> <supplier_cmpd_name>
Isopropamide Iodide

> <ctcr_id>
2932

> <supplier_cmpd_id>
T5051

> <smiles>
[I-].CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c2ccccc2)C(C)C

> <pd_targets>
{CTDSP1,KDM4E,LMNA,CHRM2,CYP2D6,CHRM1,CHRM3,CHRM4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Membrane receptor",Phosphatase,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Protein Phosphatase","Lysine demethylase","Small 
molecule receptor (family A GPCR)","Cytochrome P450 family 2","Serine/threonine protein phosphatase","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","Acetylcholine recepto
r","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising
 subset"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Mitotic,"Signaling by GPCR","Biological oxidations","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Mitotic Metaphase and Ana
phase","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Muscari
nic acetylcholine receptors","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Isopropamide Iodide",71-81-8,71818,Darbid,"Isoproponum iodide",Dipramid,Dipramide,Piaccamide,Priamide,Priazimide,Sanulcin,Tyrimide,Isamid,Marygin-M,MaryginM,"Priamide Eupharma",UNII-E0KNA372SZ,UNIIE
0KNA372SZ,"Isopropamide (iodide)",E0KNA372SZ,MLS000069749,"SKF 4",T5051,1500356,Prestw-770,"ISOPROPAMIDE IODIDE","Isopropamide iodide"}

> <pdid>
PD009439

> <targets>
{Others}

> <classes>
{anticholinergic,Others}

> <pubchem_cids>
{6284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
    5.0987   -1.1285    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16795

> <plate>
PLATE 001

> <well>
M19

> <supplier_cmpd_name>
Arecoline HBr

> <ctcr_id>
12021

> <supplier_cmpd_id>
T2198

> <smiles>
CN1CCC=C(C1)C(=O)OC.Br

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,CHRM5,LMNA,THRB,MCOLN3,CHRNA4,CHRNB2,CHRNA10,CHRNA2,CHRNA3,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB3,CHRNB4,BLM,CACNA1C}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Transcription factor","Ion channel",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor","Voltage-gated ion channel","Ligand-gated ion channel"
,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Nicotinic acetylcholine receptor","Voltage-gated calcium channel","Monoamine r
eceptor","Nuclear hormone receptor subfamily 1 group A","Nicotinic acetylcholine receptor alpha subunit","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","1A. Thyroid hormone receptors","Transient Recep
tor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Metabolism of proteins","Transport of small molecules","DNA Repair","Developmental Biology","Signaling by GPCR",Mitotic,"Post-translational protein modification","
Ion channel transport","DNA Double-Strand Break Repair","Nervous system development","GPCR ligand binding","M Phase",SUMOylation,"Stimuli-sensing channels","Homology Directed Repair","Axon guidance","
Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","TRP channels","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","NCAM1 interac
tions","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homo
logous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{300-08-3,300083,"300 08 3",Taeniolin,"Arecoline bromide","ARECOLINE HBr","Methyl 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide","Methyl 1Methyl1,2,5,6tetrahydropyridine3carboxylate h
ydrobromide","Methyl 1 Methyl 1,2,5,6 tetrahydropyridine 3 carboxylate hydrobromide","Arecoline (hydrobromide)",UNII-24S79B9CX7,UNII24S79B9CX7,"UNII 24S79B9CX7",C8H14BrNO2,24S79B9CX7,MFCD00039041,T219
8,"Arecoline HBr"}

> <pdid>
PD006273

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9301}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   12.9003   -0.3743    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16796

> <plate>
PLATE 001

> <well>
M20

> <supplier_cmpd_name>
Metoclopramide hydrochloride

> <ctcr_id>
6171

> <supplier_cmpd_id>
T1069

> <smiles>
Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,DRD2,RAB9A,HTR4,HTR3A,HTR3B,HTR2A,ADRA1A,ADRA1B,ADRA1D,DRD3,HTR2B,HTR2C,HTR3C,HTR3D,HTR3E,LMNA,ADRA2C,CHRM1,HTR6,ESR2,HTR1A,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA2B,ALB,MPO,ALDH1A1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Ion channel","Other nuclear protein","Transcription factor","Secrete
d protein",Transporter,"Ligand-gated ion channel","Nuclear receptor",Oxidoreductase,"Electrochemical transporter","5HT3 receptor","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carr
iers","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Ion channels",Transporters,"Ligand-gated ion channels","N
uclear hormone receptors","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic
)","Steroid hormone receptors","SLC22 family of organic cation and anion transporters","3A. Estrogen receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Class A/1
 (Rhodopsin-like receptors)",Xenobiotics,"Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Disease,"Cell Cycle
","Neuronal System","Immune System","Transport of small molecules","Signaling by Rho GTPases","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Intracellular signaling by second me
ssengers","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Rho GTPase cycle","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal t
ransmission","PIP3 activates AKT signaling","Metabolism of steroids","ROS and RNS production in phagocytes","Transport of bile salts and organic acids","metal ions and amine compounds","RHOBTB GTPase 
Cycle","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism","Events associated with phagocytoly
tic activity of PMN cells","Ethanol oxidation","Organic cation/anion/zwitterion transport","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling of bile acids and salts","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Nucle
ar Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,DRD2,HTR3A,HTR3B,HTR4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{"Metoclopramide Base","2-Methoxy-4-amino-5-chloro-N,N-dimethylaminoethyl)benzamide","2Methoxy4amino5chloroN,Ndimethylaminoethyl)benzamide",AKOS015890642,A823256,4-amino-5-chloro-N-(2-diethylaminoethy
l)-2-methoxy-benzamide,4amino5chloroN(2diethylaminoethyl)2methoxybenzamide,"Metoclopramide hydrochloride",7232-21-5,7232215,Maxolon,"METOCLOPRAMIDE HCL",Meto,S4289,SAM002554911,1500410,Prestw-209,"Met
oclopraMide HCl",CPD000058471,"METOCLOPRAMIDE HYDROCHLORIDE","Metoclopramide monohydrochloride"}

> <pdid>
PD001072

> <targets>
{"Dopamine Receptor"}

> <classes>
{antiemetic,"Neuronal Signaling"}

> <pubchem_cids>
{657384,23659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16797

> <plate>
PLATE 001

> <well>
M21

> <supplier_cmpd_name>
Bupropion hydrochloride

> <ctcr_id>
2483

> <supplier_cmpd_id>
T1150

> <smiles>
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

> <pd_targets>
{CHRNA3,CHRNB4,CHRNA4,CHRNB2,SLC6A3,SLC6A4,SLC6A2,CHRNA7,ALDH1A1,ITGA5,CHRNA1,CHRNB1,CHRND,CHRNG,CYP2C19,HTR3A}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Ligand-gated ion channel","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nicotinic acetylcholine receptor","SLC superfamily of solute carriers","Cyt
ochrome P450 family 2","5HT3 receptor","Nicotinic acetylcholine receptor alpha subunit","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,"Ion channels",Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","SLC6 neurotransmitter transporter family","Nicotinic acetylcholine receptors","
CYP2 family: drug metabolising subset","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Disorders of transmembrane transporters","Transmission across Chemical Synapses","Biological oxidations","SLC transporter disorders","Neurotransmitter clearance"
,"Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance fro
m the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Acetylcholine binding and downstream events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Postsynap
tic nicotinic acetylcholine receptors",Xenobiotics,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","CYP2E1 reactions"}

> <broad_targets>
{SLC6A2,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{bupropion,Amfebutamone,34911-55-2,34911552,2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,2(tertbutylamino)1(3chlorophenyl)propan1one,Amfebutamon,Wellbutrin,amfebutamonum,Amfebutamona,(+-)-Buprop
ion,(+)Bupropion,34841-39-9,34841399,Elontril,Wellbatrin,Zyban,"AMFEBUTAMONE HCl","Bupropion SR","Bupropion hydroclori",T1150,SAM001246699,"Bupropion hydrochloride",CPD000472526}

> <pdid>
PD003148

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{444}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16798

> <plate>
PLATE 001

> <well>
M22

> <supplier_cmpd_name>
Adenine

> <ctcr_id>
11561

> <supplier_cmpd_id>
T0064

> <smiles>
Nc1ncnc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACACB,ACP1,APRT,MTAP,PECR,SRPK2}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{adenine,73-24-5,73245,1H-Purin-6-amine,1HPurin6amine,6-Aminopurine,6Aminopurine,9H-Purin-6-amine,9HPurin6amine,7H-Purin-6-amine,7HPurin6amine,"Vitamin B4",Adenin,Adeninimine,Leuco-4,Leuco4,6-Amino-1H
-purine,6Amino1Hpurine,6-Amino-3H-purine,6Amino3Hpurine,6-Amino-7H-purine,6Amino7Hpurine,6-Amino-9H-purine,6Amino9Hpurine,"1,6-Dihydro-6-iminopurine","1,6Dihydro6iminopurine",3,6-Dihydro-6-iminopurine
,6Dihydro6iminopurine,T0064,Adenine}

> <pdid>

> <targets>
{"Adenine phosphoribosyltransferase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{190}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2949    8.2554    0.0000 C   0  0
    2.5956    7.5083    0.0000 O   0  0
    1.2921    9.7554    0.0000 C   0  0
    2.5924    9.0081    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 N   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    6.5929    4.6844    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
  5 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16799

> <plate>
PLATE 001

> <well>
N3

> <supplier_cmpd_name>
LY3023414

> <ctcr_id>
11650

> <supplier_cmpd_id>
T6883

> <smiles>
O=c1n(c2c(c3cc(c4cc(C(O)(C)C)cnc4)ccc3nc2)n1C[C@H](C)OC)C

> <pd_targets>
{MTOR,PIK3CB,PIK3CD,PIK3CA,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,Metabolism,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune sys
tem","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by Interleukin
s","Signaling by FGFR in disease","Phospholipid metabolism","Transcriptional Regulation by TP53","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by 
FGFR1 in disease","PI Metabolism","Regulation of TP53 Activity","IRS-mediated signalling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membr
ane","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{Samotolisib,LY3023414,1386874-06-1,1386874061,LY-3023414,GTPL8918,UNII-C88817F47Y,UNIIC88817F47Y,"Samotolisib (USAN)",C88817F47Y,"LY 3023414","example 1 (US8440829)",CHEMBL4297181,SCHEMBL10321700,BCP
16703,EX-A2728,EXA2728,NSC789968,NSC800994,s8322,"WHO 10889",ZINC143116580,CCG-2,CCG2,T6883}

> <pdid>
PD050494

> <targets>
{mTOR,PI3K,DNA-PK,"mTOR kinase","class I PI3K isoforms",Autophagy}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{57519748}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.4283   -5.7163    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5246   -7.2506    0.0000 O   0  0
    4.8054   -4.6666    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4990   -0.7517    0.0000 C   0  0
   -7.7980   -1.5017    0.0000 O   0  0
    4.2566    0.5871    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16800

> <plate>
PLATE 001

> <well>
N4

> <supplier_cmpd_name>
PIK-93

> <ctcr_id>
2529

> <supplier_cmpd_id>
T2616

> <smiles>
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IK9,PIK-93,PIK93,AKOS016362896,CCG-264899,CCG264899,CS-0203,CS0203,DB06836,SB19248,NCGC00346536-01,NCGC0034653601,NCGC00346536-06,NCGC0034653606,AC-32793,AC32793,AS-16222,AS16222,HY-12046,HY12046,SMR
004702780,FT-0761476,FT0761476,SW219245-1,SW2192451,X7414,W-5546,W5546,960P113,J-523090,J523090,Q27088391,593960-11-3,593960113,"PIK 93",CHEMBL1229535,N-(5-(4-CHLORO-3,N(5(4CHLORO3,S1489}

> <pdid>

> <targets>
{PI3K,VEGFR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{6852167}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16801

> <plate>
PLATE 001

> <well>
N5

> <supplier_cmpd_name>
HAMNO

> <ctcr_id>
1852

> <supplier_cmpd_id>
T4311

> <smiles>
Oc1ccc2ccccc2c1\C=N\c3ccccc3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HAMNO,138736-73-9,138736739,NSC111847,894-93-9,894939,1-(((2-Hydroxyphenyl)imino)methyl)-2-naphthol,1(((2Hydroxyphenyl)imino)methyl)2naphthol,(1E)-1-((2-hydroxyanilino)methylidene)naphthalen-2-one,(1
E)1((2hydroxyanilino)methylidene)naphthalen2one,(1Z)-1-((2-hydroxyanilino)methylidene)naphthalen-2-one,(1Z)1((2hydroxyanilino)methylidene)naphthalen2one,MLS000737724,NSC-111847,1-(((2-HYDROXYPHENYL)IM
IN,1(((2HYDROXYPHENYL)IMIN,"NSC 111847"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{85895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    6.3572   -1.8683    0.0000 O   0  0
   -1.3359   -5.2323    0.0000 Cl  0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 N   0  0
    2.5609   -2.9829    0.0000 C   0  0
    2.5589   -4.4838    0.0000 C   0  0
    3.8565   -5.2363    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 P   0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16802

> <plate>
PLATE 001

> <well>
N6

> <supplier_cmpd_name>
Cyclophosphamide monohydrate

> <ctcr_id>
2600

> <supplier_cmpd_id>
T0707

> <smiles>
O.ClCCN(CCCl)[P]1(=O)NCCCO1

> <pd_targets>
{NPSR1,ALOX15,KDM4E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,"Peptide receptor (family A GPCR)","Lysine demethylase","Short peptide receptor (family A
 GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Neuropeptide S receptor",Lipoxygenases,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DP
An-3-derived protectins and resolvins"}

> <broad_targets>
{CYP2A6,CYP2B6,CYP2C18,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{EN300-52512,EN30052512,"EN300 52512",C06933,"Cyclophosphamide monohydrate",6055-19-2,6055192,"6055 19 2","Cyclophosphamide hydrate",Cytoxan,"2-(Bis(2-chloroethyl)amino)-1,3,2-oxazaphosphinane 2-oxide
 hydrate","2(Bis(2chloroethyl)amino)1,3,2oxazaphosphinane 2oxide hydrate","2 (Bis(2 chloroethyl)amino) 1,3,2 oxazaphosphinane 2 oxide hydrate","Cyclophosphamide (hydrate)",MFCD00149395,"6055-19-2 (hyd
rate)","6055192 (hydrate)","6055 19 2 (hydrate)",C0768,SAM002548983,1500213,cyclophosphamide,CPD000718805,"CYCLOPHOSPHAMIDE HYDRATE"}

> <pdid>
PD002782

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{22420}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9804    0.0000 N   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 O   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.8629    3.8413    0.0000 Cl  0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 Cl  0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16803

> <plate>
PLATE 001

> <well>
N7

> <supplier_cmpd_name>
RI-2

> <ctcr_id>
11587

> <supplier_cmpd_id>
T2628

> <smiles>
COc1ccc(cc1)C1=C(N2CCOCC2)C(=O)N(C1=O)c1cc(Cl)c(Cl)cc1

> <pd_targets>
{RAD51,RAD1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I,RI-2,RI2,1417162-36-7,1417162367,CHEMBL2316726,"RI 2",SCHEMBL15758872,AOB3500,BCP15320,EX-A2255,EXA2255,BDBM50424495,ZINC95596345,AKOS026750570,AS-16751,AS16751,HY-16904,HY16904,B5881,T2628}

> <pdid>
PD017097

> <targets>
{RAD51}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{71547138}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.1065    0.7504    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16804

> <plate>
PLATE 001

> <well>
N8

> <supplier_cmpd_name>
6-Mercaptopurine monohydrate

> <ctcr_id>
11018

> <supplier_cmpd_id>
T2201

> <smiles>
c1nc2c([nH]1)c(=S)nc[nH]2.O

> <pd_targets>
{PUNA,ALD,HBB,TGR,KDM4E,TDP1,ALDH1A1,HPGD,TP53,AMPC,FFP,PTGS1,HPRT1,PPAT,IMPDH1,IMPDH2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Transcription factor",Transferase,Eraser,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","1.14.11.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"PB: Threonine (T) Peptidases","C44:
 Phosphoribosyl pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair",Metabolism,"Cell Cycle","Innate Immune System","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Metabolism of nuc
leotides","Neutrophil degranulation","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoi
nts","Fatty acid metabolism","Nucleotide salvage","Nucleobase biosynthesis","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metaboli
sm","Purine salvage","Purine ribonucleoside monophosphate biosynthesis","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of Prostaglandins (PG) and Thromboxanes (
TX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{HPRT1,IMPDH1,IMPDH2,PPAT}

> <broad_moa>
{immunosuppressant,"protein synthesis inhibitor","purine antagonist"}

> <synonyms>
{"-MERCAPTOPURINE MONOHYDRAT","MERCAPTOPURINE MONOHYDRAT","6-MERCAPTOPURINE MONOHYDRATE","6MERCAPTOPURINE MONOHYDRATE",6112-76-1,6112761,"6-Mercaptopurine hydrate","6Mercaptopurine hydrate","Mercaptop
urine hydrate","Mercaptopurine Monohydrate","6H-Purine-6-thione, 1,7-dihydro-, monohydrate","6HPurine6thione, 1,7dihydro, monohydrate","6,7-dihydro-3H-purine-6-thione hydrate","6,7dihydro3Hpurine6thio
ne hydrate",1,7-Dihydro-,7Dihydro}

> <pdid>
PD001869

> <targets>
{"DNA synthesis","PRPP Amidotransferase"}

> <classes>
{"DNA Damage/DNA Repair",Others}

> <pubchem_cids>
{2724350}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 38  0  0  1  0            999 V2000
   47.7975    1.1254    0.0000 Pt  0  2
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 C   0  0
   24.5970    0.3758    0.0000 N   0  0
   23.2979    1.1258    0.0000 C   0  0  2  0  0  0
   23.2979    2.6258    0.0000 C   0  0
   21.9989    3.3758    0.0000 C   0  0
   20.6999    2.6257    0.0000 C   0  0
   20.6999    1.1257    0.0000 C   0  0
   21.9989    0.3757    0.0000 C   0  0  1  0  0  0
   21.9989   -1.1243    0.0000 N   0  0
   28.3976    2.2500    0.0000 O   0  5
   28.3976    0.7500    0.0000 C   0  0
   27.0983    0.0004    0.0000 O   0  0
   29.6976    0.0000    0.0000 C   0  0
   30.9976    0.7500    0.0000 C   0  0
   32.2976    0.0000    0.0000 C   0  0
   33.5976    0.7500    0.0000 C   0  0
   34.8976    0.0000    0.0000 C   0  0
   36.1976    0.7500    0.0000 C   0  0
   37.4976    0.0000    0.0000 C   0  0
   38.7975    0.7500    0.0000 C   0  0
   40.0975    0.0000    0.0000 C   0  0
   41.3975    0.7500    0.0000 C   0  0
   42.6975    0.0000    0.0000 C   0  0
   43.9975    0.7500    0.0000 C   0  0
   45.2968    0.0004    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  CHG  3   1   2   4  -1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16805

> <plate>
PLATE 001

> <well>
N9

> <supplier_cmpd_name>
Miriplatin

> <ctcr_id>
11281

> <supplier_cmpd_id>
T4368

> <smiles>
[Pt+2].O=C([O-])CCCCCCCCCCCCC.N[C@@H]1CCCC[C@H]1N.[O-]C(=O)CCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMY14200,MFCD04113190,Q27266621,T4368,Miriplatin}

> <pdid>
PD012460

> <targets>
{"DNA Alkylator/Crosslinker"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9832045}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 68  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    6.7110   -1.9161    0.0000 C   0  0
    6.7165   -3.4169    0.0000 N   0  0
    8.0185   -4.1634    0.0000 N   0  0
    8.0262   -5.6634    0.0000 C   0  0
    9.3291   -6.4068    0.0000 C   0  0
   10.6243   -5.6502    0.0000 N   0  0
   10.6167   -4.1502    0.0000 C   0  0
    9.3138   -3.4068    0.0000 C   0  0
   11.9278   -6.3940    0.0000 C   0  0
   12.0755   -7.8739    0.0000 C   0  0
   13.5448   -8.1760    0.0000 C   0  0
   14.2861   -6.8719    0.0000 C   0  0
   13.2750   -5.7639    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 53  1  0
 44 58  2  0
 58 59  1  0
 58 60  1  0
 60 15  1  0
 60 61  2  0
 61 10  1  0
 61 62  1  0
 62  7  1  0
 62 63  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16806

> <plate>
PLATE 001

> <well>
N10

> <supplier_cmpd_name>
Rifapentine

> <ctcr_id>
7072

> <supplier_cmpd_id>
T1629

> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c(C=NN5CCN(CC5)C6CCCC6)c(O)c4c3C2=O

> <pd_targets>
{KMT2A,MEN1,KDM4E,MAPT,ALD,FTL,MAPK1,GAA,ABCC4,ABCB11,ABCC3,ABCC2,RPOA,RPOB,RPOC,RPOZ}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein",Reader,Eraser,Kinase,Hydrolase,Bromodomain,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC prote
in kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1",Transporter,"Primary active transporter",Transferase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases
 (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Immune System",Disease,"Transmission across Chemical Synapses","Membrane Trafficking","Innate Immune System","Diseases of metabolism","Neurotransmitter
 receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Diseases of carbohydrate metabolism","Activation of NMDA receptors and postsynapti
c events","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Glycogen storage diseases","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","G
lycogen storage disease type II (GAA)","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated
",Hemostasis,Metabolism,"Platelet activation","signaling and aggregation","Metabolism of lipids","Disorders of transmembrane transporters","Infectious disease","Response to elevated platelet cytosolic
 Ca2+","Metabolism of steroids","ABC transporter disorders","Infection with Mycobacterium tuberculosis","Platelet degranulation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Anti
microbial action and antimicrobial resistance in Mtb","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
"}

> <broad_targets>
{CYP2C8,CYP2C9,CYP3A4}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{RIFAPENTINE,61379-65-5,61379655,"3-(4-Cyclopentyl-1-piperazinyl)iminomethylrifamycin SV","3(4Cyclopentyl1piperazinyl)iminomethylrifamycin SV",CHEMBL4538240,HMS3259L06,NC00700,SAM002589953,CPD00190677
9}

> <pdid>
PD002884

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135968625}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7996   -1.4883    0.0000 S   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16807

> <plate>
PLATE 001

> <well>
N11

> <supplier_cmpd_name>
Triapine

> <ctcr_id>
7887

> <supplier_cmpd_id>
T1982

> <smiles>
NC(=S)NN=Cc1ncccc1N

> <pd_targets>
{RRM2,CISD1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{RRM1,RRM2}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{4362135,143621-35-6,143621356,((E)-(3-aminopyridin-2-yl)methylideneamino)thiourea,((E)(3aminopyridin2yl)methylideneamino)thiourea,3-AP,3AP,2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,2(
(3Aminopyridin2yl)methylene)hydrazinecarbothioamide,"PAN-811;NSC# 663249;OCX191","PAN811;NSC# 663249;OCX191","3-Aminopyridine-2-carboxaldehyde thiosemicarbazone","3Aminopyridine2carboxaldehyde thiosem
icarbazone",ACMC-1CFXF,ACMC1CFXF,((3-aminopyridin-2-yl)m,((3aminopyridin2yl)m,T1982,S7470,Triapine}

> <pdid>
PD013043

> <targets>
{DNA/RNA Synthesis}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{3006315}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16808

> <plate>
PLATE 001

> <well>
N12

> <supplier_cmpd_name>
Carmofur

> <ctcr_id>
5295

> <supplier_cmpd_id>
T1307

> <smiles>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <pd_targets>
{LMNA,CYP3A4,SQOR,REP,MAPK3,ASAH1,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450",Oxidoreductase,Transferase,Kinase,Hydrolase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC p
rotein kinase group","Cytochrome P450 family 2D","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Anti-infective targets","Kinases (EC 2.7.x.x)","Ceramide turnover","CYP3 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Acid ceramidase","CYP2 family: drug metabolising subset","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Biological oxidations","M Phase
","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Sphingolipid metabolism","Phase I - Functionalization 
of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","SARS-CoV-2 Infection","Toll Like Receptor 5 (TLR5) Cascade","Glycosphingol
ipid metabolism","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins","Sulfide oxidation to sulfate","SARS-CoV-2 Genome Replication and Transcription","MyD88 ca
scade initiated on plasma membrane",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP kinase activation","CYP2E1 reactions"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{carmofur,61422-45-5,61422455,Mifurol,1-Hexylcarbamoyl-5-fluorouracil,1Hexylcarbamoyl5fluorouracil,Yamafur,UNII-HA82M3RAB2,UNIIHA82M3RAB2,"1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4
-dioxo-","1(2H)Pyrimidinecarboxamide, 5fluoroNhexyl3,4dihydro2,4dioxo","5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide","5fluoroNhexyl2,4dioxo3,4dihydropyrimidine1(2H)carboxamide",
HA82M3RAB2,5-fluo,5fluo,T1307,SAM001246692,1505317,Carmofur,CPD000466363,CARMOFUR}

> <pdid>
PD000944

> <targets>
{Nucleoside Antimetabolite/Analog,SARS-CoV,Virus Protease}

> <classes>
{antineoplastic,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2577}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
   21.7928   -0.7520    0.0000 Cr  0  1
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   11.5949   -0.7553    0.0000 O   0  5
   10.2945   -1.5031    0.0000 C   0  0
   10.2924   -3.0031    0.0000 O   0  0
    8.9963   -0.7500    0.0000 C   0  0
    8.9963    0.7500    0.0000 C   0  0
    7.6973    1.5000    0.0000 C   0  0
    6.3982    0.7500    0.0000 C   0  0
    6.3983   -0.7500    0.0000 C   0  0
    7.6973   -1.5000    0.0000 N   0  0
   19.2922   -0.7553    0.0000 O   0  5
   17.9918   -1.5031    0.0000 C   0  0
   17.9897   -3.0031    0.0000 O   0  0
   16.6936   -0.7500    0.0000 C   0  0
   16.6936    0.7500    0.0000 C   0  0
   15.3946    1.5000    0.0000 C   0  0
   14.0955    0.7500    0.0000 C   0  0
   14.0955   -0.7500    0.0000 C   0  0
   15.3946   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  4   1   3   2  -1  11  -1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16809

> <plate>
PLATE 001

> <well>
N13

> <supplier_cmpd_name>
Chromium picolinate

> <ctcr_id>
11296

> <supplier_cmpd_id>
T4575

> <smiles>
[Cr+3].[O-]C(=O)c1ccccn1.[O-]C(=O)c1ccccn1.[O-]C(=O)c1ccccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chromium picolinate",14639-25-9,14639259,"Chromium(III) Pyridine-2-carboxylate","Chromium(III) Pyridine2carboxylate","Chromium(III) Picolinate",chromiumpicolinate,UNII-S71T8B8Z6P,UNIIS71T8B8Z6P,C18H
12CrN3O6,"Chromium (III) picolinate;Cr(Pic)3","CCRIS 8310","chromium(3+) tripyridine-2-carboxyl","chromium(3+) tripyridine2carboxyl",T4575}

> <pdid>

> <targets>
{p38,DNA mutation,Others}

> <classes>
{MAPK,DNA Damage/DNA Repair,Others}

> <pubchem_cids>
{151932}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 13  0  0  0  0            999 V2000
   11.4987   -0.7504    0.0000 Pt  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.3987    1.1246    0.0000 O   0  5
    6.3987   -0.3754    0.0000 C   0  0
    5.0994   -1.1250    0.0000 O   0  0
    7.6987   -1.1254    0.0000 C   0  0
    7.6987   -2.6254    0.0000 O   0  5
    8.9980   -0.3758    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  3   1   2  10  -1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16810

> <plate>
PLATE 001

> <well>
N14

> <supplier_cmpd_name>
Oxaliplatin

> <ctcr_id>
2136

> <supplier_cmpd_id>
T0164

> <smiles>
[Pt++].NC1CCCCC1N.[O-]C(=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3671-39-4,3671394,61913-68-6,61913686,"S-Ropivacaine Mesilate","SRopivacaine Mesilate","cis-1,2-Diaminocyclohexanemalonatoplatinum(II)","cis1,2Diaminocyclohexanemalonatoplatinum(II)","cyclohexane-1,2
-diamine; oxalate; platinum(2+)","cyclohexane1,2diamine; oxalate; platinum(2+)","Platinum, (cis-cyclohexane-1,2-diammine)malonato-","Platinum, (ciscyclohexane1,2diammine)malonato",SCHEMBL965059,Platin
um,(cis-cyclohexane-1,(ciscyclohexane1,2-diammin,2diammin,T0164,S1224,Oxaliplatin}

> <pdid>
PD039104

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{77994}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16811

> <plate>
PLATE 001

> <well>
N15

> <supplier_cmpd_name>
Oxolinic acid

> <ctcr_id>
6279

> <supplier_cmpd_id>
T1233

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{APEX1,HSD17B10,TDP1,HPGD,ALDH1A1,IMPA1,CHRM1,CYP1A2,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450",Eraser,"Small molecule receptor (family A GPCR)","Cytochrome P450 fa
mily 1","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Inositol phosphate turnover","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase
","Acetylcholine receptors (muscarinic)","CYP1 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","Base Excision Repair","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","Biological oxidations","Inosi
tol phosphate metabolism","Signaling by GPCR","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Resolution of AP sites via the multiple-nucleotide patch replacemen
t pathway","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair"
,"Biosynthesis of D-series resolvins","Amine ligand-binding receptors",Xenobiotics,"Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW19,"oxolinic acid",14698-29-4,14698294,Nidantin,Dioxacin,Emyrenil,Prodoxal,Prodoxol,Utibid,Gramurin,Oksaren,Oxolinic,Ossian,Uroxol,"Acide oxolinique",Uritrate,Urotrate,Oxoboi,Pietil,Starner,Ulti
bid,"Acido oxolinico",Uro-alvar,Uroalvar,"Acidum oxolinicum",5-Ethyl-8,5Ethyl8,T1233,1502030,Prestw-193,"Oxolinic acid","OXOLINIC ACID"}

> <pdid>
PD002639

> <targets>
{Antibiotic,Bacterial,DNA/RNA Synthesis}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4855   -3.3822    0.0000 H   0  3
    8.9855   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16812

> <plate>
PLATE 001

> <well>
N16

> <supplier_cmpd_name>
Proguanil hydrochloride

> <ctcr_id>
4518

> <supplier_cmpd_id>
T4382

> <smiles>
[H+].[Cl-].CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Proguanil hydrochloride","Chloroguanide hydrochloride",Paludrine,637-32-1,637321,Diguanyl,"Chlorguanide hydrochloride","1-(p-Chlorophenyl)-5-isopropylbiguanide hydrochloride","1(pChlorophenyl)5isopr
opylbiguanide hydrochloride",UNII-R71Y86M0WT,UNIIR71Y86M0WT,Chloroquanil,Bigumal,"Tirian hydrochlori",1504211,Prestw-999,"CHLOROGUANIDE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{9570076,66685262,5359484,12498}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 S   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2007    1.4910    0.0000 C   0  0
    6.4972    0.7365    0.0000 C   0  0
    6.4920   -0.7635    0.0000 N   0  0
    5.1904   -1.5090    0.0000 C   0  0
    3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
  9 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16813

> <plate>
PLATE 001

> <well>
N17

> <supplier_cmpd_name>
Nolatrexed

> <ctcr_id>
11651

> <supplier_cmpd_id>
T4228

> <smiles>
Cc1c(c2c(cc1)[nH]c(nc2=O)N)Sc1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{Nolatrexed,147149-76-6,147149766,UNII-K75ZUN743Q,UNIIK75ZUN743Q,CHEMBL320775,K75ZUN743Q,2-amino-6-methyl-5-(pyridin-4-ylthio)quinazolin-4(3H)-one,2amino6methyl5(pyridin4ylthio)quinazolin4(3H)one,2-Az
anyl-6-Methyl-5-Pyridin-4-Ylsulfanyl-3h-Quinazolin-4-One,2Azanyl6Methyl5Pyridin4Ylsulfanyl3hQuinazolin4One,"Nolatrexed (INN)",AG337,"AG-337;Nolatrexed dihydrochloride","AG337;Nolatrexed dihydrochlorid
e",N,T4228}

> <pdid>

> <targets>
{"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135400184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16814

> <plate>
PLATE 001

> <well>
N18

> <supplier_cmpd_name>
L189

> <ctcr_id>
12022

> <supplier_cmpd_id>
T4517

> <smiles>
Nc1[nH]c(=S)[nH]c(=O)c1\N=C\c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L189,64232-83-3,64232833,CHEMBL4458668,L-189,"(E)-6-amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one","(E)6amino5(benzylideneamino)2thioxo2,3dihydropyrimidin4(1H)one",6-amino-5-(ben
zylideneamino)-2-sulfanyl-4-pyrimidinol,6amino5(benzylideneamino)2sulfanyl4pyrimidinol,6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one,6amino5(benzylideneamino)2sulfanylidene1Hpyrimidi
n4one,AC-907/34129012,AC907/34129012,"L 18",T4517}

> <pdid>
PD118379

> <targets>
{"DNA Ligase I","DNA Ligase III","DNA Ligase IV"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{824710}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
   10.2876    2.6226    0.0000 Na  0  3
    7.7827    2.5211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0
    7.3533    3.2645    0.0000 N   0  0
    6.4844    5.2630    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
  -11.6957    3.7431    0.0000 O   0  5
   -9.0976    3.7432    0.0000 C   0  0
   -9.0945    5.2440    0.0000 C   0  0
   -7.7937    5.9926    0.0000 C   0  0
   -7.7907    7.4934    0.0000 C   0  0
   -6.4906    8.2416    0.0000 C   0  0
   -9.0885    8.2457    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7754    0.0485    0.0000 C   0  0
    6.4671   -2.2361    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 29 35  2  0
 35 24  1  0
 20 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 17  1  0
 39 40  2  0
 40 14  1  0
 40 41  1  0
 12 42  1  0
 42 43  1  0
 43  4  1  0
 43 44  1  0
 43 45  1  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16815

> <plate>
PLATE 001

> <well>
N19

> <supplier_cmpd_name>
Albamycinsodium

> <ctcr_id>
10992

> <supplier_cmpd_id>
T0974

> <smiles>
[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cathomycin,"NOVOBIOCIN SODIUM",Albamycin,"Novobiocin (Sodium)",1476-53-5,1476535,"Novobiocin sodium (Albamycin)",HY-B0425A,HYB0425A,HMS3714H09,s2492,CCG-220834,CCG220834,SW199300-2,SW1993002,T0974,Al
bamycinsodium}

> <pdid>

> <targets>
{ABCG2,DNA gyrase,Bile salt export pump,Topo I,Antibiotic,Autophagy,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Membrane transporter/Ion channel,Anti-infection,Autophagy}

> <pubchem_cids>
{54726514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16816

> <plate>
PLATE 001

> <well>
N20

> <supplier_cmpd_name>
Altretamine

> <ctcr_id>
2557

> <supplier_cmpd_id>
T1241

> <smiles>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <pd_targets>
{THRB,CHRM1,CYP1A2,NS1,LMNA,CREBBP,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Writ
er,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Histone acetyltransferase","Nuclear hormone receptor subfamily 1 group A"
,"Monoamine receptor","Cytochrome P450 family 1A","p300/CBP family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Bromodomain-containing proteins","1A. Thyroid hormone receptors","Acetylcholine 
receptors (muscarinic)","CYP1 family","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Post-translational protein modification","Signaling by GPCR","Biological oxidations",Mitotic,
"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",SUMOylation,"GPCR ligand binding","Phase I - Functionalization of compounds","M Phase","Generic Transcription Pathway","Br
anched-chain amino acid catabolism","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","
Transcriptional Regulation by TP53","SUMOylation of intracellular receptors","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","TP53 Regulates Transcription of Cell Death Genes","Muscari
nic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Genes Involved in Cytochrome C Relea
se","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{"Altretamine (USP/INN)",altretamine,645-05-6,645056,HEXAMETHYLMELAMINE,Hexalen,Hexastat,Hemel,"2,4,6-Tris(dimethylamino)-1,3,5-triazine","2,4,6Tris(dimethylamino)1,3,5triazine","Melamine, hexamethyl-
","Melamine, hexamethyl",Altretaminum,Altretamina,"Altretaminum (INN-Latin)","Altretaminum (INNLatin)",N2,N4,N6,N6-hexamethyl-1,N6hexamethyl1,3,5-t,5t,T1241,13875,SAM002564241,1503065,Prestw-946,"NSC 
13875",Altretamine,CPD000058181,ALTRETAMINE}

> <pdid>
PD001093

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16817

> <plate>
PLATE 001

> <well>
N21

> <supplier_cmpd_name>
Cytarabine

> <ctcr_id>
910

> <supplier_cmpd_id>
T1272

> <smiles>
OC[C@H]1OC([C@@H](O)[C@@H]1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Arabinofuranosylcytosine,Aracytidine,Cytarabina,Cytarabinoside,Spongocytidine,Arabitin,Aracytin,Aracytine,Arafcyt,Cytarabin,Depocyt,Erpalfa,3083-52-1,3083521,Alexan,Iretin,"Arabinoside C",Arabinosylc
ytosine,"Cytosine arabinose","Depocyt (liposomal)",C,1500217,CYTARABINE}

> <pdid>

> <targets>
{}

> <classes>
{antineoplastic,antiviral,antimetabolite}

> <pubchem_cids>
{114682}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976   -0.7465    0.0000 O   0  0
   -2.6028   -2.9995    0.0000 C   0  0
   -3.9035   -3.7482    0.0000 C   0  0
   -3.9087   -5.2482    0.0000 C   0  0
   -5.2103   -5.9938    0.0000 C   0  0
   -5.2153   -7.4938    0.0000 O   0  0
   -6.5068   -5.2394    0.0000 N   0  0
   -6.5017   -3.7394    0.0000 C   0  0
   -7.7982   -2.9850    0.0000 O   0  0
   -5.2001   -2.9938    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9  2  1  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16818

> <plate>
PLATE 001

> <well>
N22

> <supplier_cmpd_name>
Actidione

> <ctcr_id>
6893

> <supplier_cmpd_id>
T1225

> <smiles>
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2

> <pd_targets>
{NR2F2,FKBP1A,FKBP4,RORC,CYP3A4,SLC2A1,LEF,TP53,FKBP14,REP,ALDH1A1,LMGT2,RPL19A,HT1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Nuclear receptor",Isomerase,"Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"Nuclear 
hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Metallo protease","Nuclear hormone receptor subfamily 2 group F","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","SLC02 family of hexose and sugar alcohol transporters","Metallo protease MAE clan","Nuclear hormone receptor subfamily 2 grou
p F member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Cytochrome P450","SLC superfamily of solute carriers","Anti-infective target
s","2F. COUP-TF-like receptors","1F. Retinoic acid-related orphans","CYP3 family","SLC2 family of hexose and sugar alcohol transporters","Viral protein targets","Class I transporters","Coronavirus (Co
V) proteins"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell Cycle","Metabolism of proteins","Transcriptional regulation of white adipoc
yte differentiation","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Disorde
rs of transmembrane transporters","Infectious disease","Cell Cycle Checkpoints","Unfolded Protein Response (UPR)","Biological oxidations","Signaling by TGF-beta Receptor Complex in Cancer","Cellular r
esponse to heat stress","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Uptake and actions of bacterial toxins","G1/S DNA Damag
e Checkpoints","IRE1alpha activates chaperones","SARS-CoV Infections","Phase I - Functionalization of compounds","Loss of Function of TGFBR1 in Cancer","HSF1-dependent transactivation","Transcriptiona
l regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkp
oint","XBP1(S) activates chaperone genes","SARS-CoV-1 Infection","Ethanol oxidation","TGFBR1 LBD Mutants in Cancer","Attenuation phase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthes
is of maresins","p53-Dependent G1 DNA Damage Response","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresin-like SPMs","Stabilization of p53","Replication of the SARS-CoV-1 genom
e","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{cycloheximide,66-81-9,66819,ACTIDIONE,Cicloheximide,"NARAMYCIN A",Kaken,Actidion,Actidone,Hizarocin,Naramycin,Neocycloheximide,Acti-Aid,ActiAid,Actispray,"Actidione PM",Cicloheximida,Cicloheximidum,C
ycloheximid,Zykloheximid,C15H23NO4,"NSC 185",Cycloheximide,T1225,1502112,Prestw-790,Actidione,CYCLOHEXIMIDE}

> <pdid>
PD001378

> <targets>
{}

> <classes>
{"protein synthesis inhibitor"}

> <pubchem_cids>
{6197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   11.1152   -3.2053    0.0000 Br  0  5
    3.7318   -5.2025    0.0000 O   0  0
    4.7410   -4.0928    0.0000 C   0  0
    4.2839   -2.6633    0.0000 C   0  0
    5.2931   -1.5536    0.0000 O   0  0
    2.8175   -2.3435    0.0000 O   0  0
    2.3637   -0.9240    0.0000 C   0  0
    2.6046    0.4860    0.0000 C   0  0
    1.6757    1.4077    0.0000 N   0  3
    0.6658    0.3038    0.0000 C   0  0
   -0.5991    1.1116    0.0000 C   0  0
   -1.9316    0.4209    0.0000 C   0  0
   -3.1965    1.2287    0.0000 O   0  0
   -4.5289    0.5381    0.0000 C   0  0
   -5.7943    1.3436    0.0000 C   0  0
   -7.1246    0.6506    0.0000 C   0  0
   -7.1896   -0.8480    0.0000 C   0  0
   -5.9243   -1.6536    0.0000 C   0  0
   -4.5940   -0.9606    0.0000 C   0  0
    0.0282    1.4238    0.0000 C   0  0
   -0.2876    0.0215    0.0000 C   0  0
    1.3224    0.1163    0.0000 C   0  0
    2.1818    1.7292    0.0000 C   0  0
    2.2196    2.9020    0.0000 C   0  0
    6.2074   -4.4126    0.0000 C   0  0
    6.7889   -5.7814    0.0000 S   0  0
    8.2814   -5.6324    0.0000 C   0  0
    8.6010   -4.1669    0.0000 C   0  0
    7.3059   -3.4101    0.0000 C   0  0
    3.2746   -3.7738    0.0000 C   0  0
    2.5858   -5.0918    0.0000 S   0  0
    1.1099   -4.8243    0.0000 C   0  0
    0.9082   -3.3379    0.0000 C   0  0
    2.2595   -2.6868    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22  7  1  0
 22 23  1  0
 23 24  1  0
 24  9  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
  3 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
M  CHG  2   1  -1   9   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16819

> <plate>
PLATE 001

> <well>
O3

> <supplier_cmpd_name>
Aclidinium bromide

> <ctcr_id>
1454

> <supplier_cmpd_id>
T2555

> <smiles>
[Br-].OC(C(=O)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c4sccc4)c5sccc5

> <pd_targets>
{CHRM1,CHRM5,CHRM3,CHRM2,CHRM4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{SCHEMBL72693,HMS3652K19,BCP05982,AKOS026750536,DB-068569,DB068569,FT-0649851,FT0649851,"LAS 34273; LAS-W-330;LAS34273; LAS W-330;LAS-34273; LAS-W 330","LAS 34273; LASW330;LAS34273; LAS W330;LAS34273;
 LASW 330",S4031,"Aclidinium Bromide"}

> <pdid>
PD009178

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11467166}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -11.6932   -5.2562    0.0000 C   0  0
  -12.9907   -6.0089    0.0000 O   0  0
  -11.6968   -3.7562    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5994   -1.0004    0.0000 O   0  0
   -3.4647    0.4998    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  6
 13 29  1  6
 30  9  1  1
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  6
  8 33  1  1
  5 34  1  6
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16820

> <plate>
PLATE 001

> <well>
O4

> <supplier_cmpd_name>
Acetylursolic acid

> <ctcr_id>
12023

> <supplier_cmpd_id>
T3819

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

> <pd_targets>
{POLB,RECQL,RORC,SKA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Base Excision Repair","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","Resolution of AP sites
 via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acetylursolic acid","Ursolic acid acetate",7372-30-7,7372307,CHEMBL410525,"3-Acetylursolic Acid","3Acetylursolic Acid","Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-","Urs12en28oic acid, 3(acetylo
xy), (3beta)","O-acetylursolic acid","Oacetylursolic acid","Uosolic acid acetate","3-o-acetylursolic acid","3oacetylursolic acid",3Beta-O-Acetylursolic,3BetaOAcetylursolic,T3819}

> <pdid>
PD065202

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6475119}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   12.7875   -3.3818    0.0000 H   0  3
   10.2875   -3.3818    0.0000 Cl  0  5
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0076    0.0000 C   0  0
    5.1958   -1.5068    0.0000 C   0  0
    6.4962   -0.7574    0.0000 N   0  0
    6.5004    0.7426    0.0000 C   0  0
    7.8016    1.4889    0.0000 C   0  0
    9.0985    0.7352    0.0000 C   0  0
    9.0942   -0.7648    0.0000 C   0  0
    7.7931   -1.5111    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1863   -7.5109    0.0000 C   0  0
    6.4838   -8.2636    0.0000 C   0  0
    7.7844   -7.5162    0.0000 C   0  0
    7.7875   -6.0162    0.0000 C   0  0
    6.4900   -5.2636    0.0000 C   0  0
    2.5927   -4.5054    0.0000 C   0  0
    1.2925   -5.2533    0.0000 C   0  0
   -0.0054   -4.5013    0.0000 C   0  0
   -0.0030   -3.0013    0.0000 C   0  0
    1.2972   -2.2533    0.0000 C   0  0
    2.5951   -3.0054    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16821

> <plate>
PLATE 001

> <well>
O5

> <supplier_cmpd_name>
Diphenidol hydrochloride

> <ctcr_id>
1070

> <supplier_cmpd_id>
T0862

> <smiles>
[H+].[Cl-].OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{LMNA,MAPK1,ADRA1B,SCN1A,SCN2A,SCN3A,CYP2D6,KDM4E,CHRM4,CHRM5,CHRM1,HTR2A,SIGMAR1,DRD3,DRD2,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Eraser,"Protein Kina
se","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Lysine demethylase","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 2D
","Jumonji domain-containing","CMGC protein kinase MAPK family","Adrenergic receptor","Cytochrome P450 2D6","Acetylcholine receptor","Serotonin receptor","Dopamine receptor","CMGC protein kinase ERK1"
}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Sigma receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families",Adrenoceptors,"CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Dopamine receptors","Mitogen-ac
tivated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Metabolism,Disease,Mitotic,"Innate Immune System","Signaling by GPCR","Biological oxidations","Infectious disease","M Phase","Toll-like Receptor Cas
cades","GPCR ligand binding","Phase I - Functionalization of compounds","SARS-CoV Infections","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptor
s)","Cytochrome P450 - arranged by substrate type","Potential therapeutics for SARS","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors",Xenobiotics,"Nucle
ar Envelope (NE) Reassembly","MAP kinase activation",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Serotonin receptors","Dopamine receptors","Initiation of Nuclear Envelope (N
E) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{SCHEMBL15531902,AKOS026749965,3254-89-5,3254895,"Diphenidol hydrochloride","difenidol hydrochloride","1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride","1,1Diphenyl4(piperidin1yl)butan1ol hydr
ochloride","Diphenidol HCl",Celmidol,Satanolon,Verterge,Ansmin,Cephadol,Cerrosa,Maniol,Y,Prestw-252}

> <pdid>
PD009949

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44448670,90013385,66266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16822

> <plate>
PLATE 001

> <well>
O6

> <supplier_cmpd_name>
4-Methylpyrazole

> <ctcr_id>
4704

> <supplier_cmpd_id>
T0765

> <smiles>
Cc1c[nH]nc1

> <pd_targets>
{PMP22,APEX1,LMNA,ADH1A,ADH1B,ADH1C,CAT}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine-derivative receptor
 (family A GPCR)","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","1.-.-.- Oxidoreductases","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Cell Cycle",Metabolism,"Gene expression (Transcription)","Nervous system development","Base Excision Repair",Mitotic,"Biological oxidations","RNA Polymerase II T
ranscription","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","M Phase","Phase I - Functionalization of compounds","Generic Transcription Pathw
ay","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Ethanol oxidation","FOXO-mediated transcription","PCNA-Dependent Long Patch Base Ex
cision Repair","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADH1A,ADH1B,ADH1C,AKR1A1,CAT}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{4-Methylpyrazole,4Methylpyrazole,fomepizole,4-Methyl-1H-pyrazole,4Methyl1Hpyrazole,7554-65-6,7554656,Antizol,4-Methylpyrazol,4Methylpyrazol,"1H-Pyrazole, 4-methyl-","1HPyrazole, 4methyl",Fomepizol,Fo
mepizolum,"Fomepizol (INN-Spanish)","Fomepizol (INNSpanish)","Fomepizolum (INN-Latin)","Fomepizolum (INNLatin)",Antizol-vet,Antizolvet,"4-methyl pyrazole","4methyl pyrazole","PYRAZOLE, 4-METHYL-","PYR
AZOLE, 4METHYL",UNII-83,UNII83,T0765,Prestw-1499,Fomepizole}

> <pdid>
PD000178

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3406}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    1.2948   -3.7516    0.0000 S   0  0
    2.5903   -4.5339    0.0000 O   0  0
    1.2893   -5.2805    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 P   0  0
   -6.4773   -3.7652    0.0000 S   0  0
   -9.0758   -3.7796    0.0000 O   0  0
   -9.0685   -5.2795    0.0000 C   0  0
   -6.4581   -2.2520    0.0000 O   0  0
   -5.1558   -2.9963    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16823

> <plate>
PLATE 001

> <well>
O7

> <supplier_cmpd_name>
Temephos

> <ctcr_id>
2148

> <supplier_cmpd_id>
T0997

> <smiles>
CO[P](=S)(OC)Oc1ccc(Sc2ccc(O[P](=S)(OC)OC)cc2)cc1

> <pd_targets>
{FFP,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"cholinesterase inhibitor"}

> <synonyms>
{temephos,Temefos,3383-96-8,3383968,ABATE,Difos,Abathion,Biothion,Difenphos,Bithion,Nimitex,Nimitox,Procida,Swebate,"Nephis 1G","Diphos (pesticide)","Abate 4-E","Abate 4E","Ecopro 1707","American cyan
amid CL-52160","American cyanamid CL52160",Temeguard,"American cyanamid AC 52,160",Experimenta,T0997,330062,Temephos,TEMEFOS}

> <pdid>
PD001933

> <targets>
{}

> <classes>
{insecticide}

> <pubchem_cids>
{5392}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    5.0632   -3.3789    0.0000 Br  0  5
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -2.5930   -4.5047    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1891   -6.0097    0.0000 C   0  0
   -5.1870   -7.5097    0.0000 C   0  0
   -3.8869   -8.2578    0.0000 C   0  0
   -2.5889   -7.5060    0.0000 C   0  0
   -2.5911   -6.0060    0.0000 C   0  0
   -5.1943   -3.0089    0.0000 C   0  0
   -6.4920   -3.7612    0.0000 C   0  0
   -7.7924   -3.0134    0.0000 C   0  0
   -7.7950   -1.5134    0.0000 C   0  0
   -6.4973   -0.7612    0.0000 C   0  0
   -5.1969   -1.5089    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16824

> <plate>
PLATE 001

> <well>
O8

> <supplier_cmpd_name>
Mepenzolate Bromide

> <ctcr_id>
2332

> <supplier_cmpd_id>
T0794

> <smiles>
[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <pd_targets>
{CHRM2,CHRM4,CHRM3,SLC22A1,CHRM1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Monoamine receptor"
,"SLC22 family of organic cation and anion transporters","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Acetylcholine receptors (muscarinic)","SLC22 family of organic cation and anion transporters","Organic catio
n transporters (OCT)"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","SLC-mediated transmembrane transport","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine
 compounds","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Organic cation transport","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"MEPENZOLATE BROMIDE",76-90-4,76904,Cantil,Cantilaque,Colibantil,Gastropidil,Cantilon,Colopiril,Delevil,Eftoron,Tralanta,Trancolon,Colum,"3-(2-Hydroxy-2,2-diphenylacetoxy)-1,1-dimethylpiperidin-1-ium
 bromide","3(2Hydroxy2,2diphenylacetoxy)1,1dimethylpiperidin1ium bromide","Mepenzolate (Bromide)","JB 340",N-Met,NMet,T0794,SAM002554910,1500383,Prestw-653,"Mepenzolate Bromide",CPD000058832,"Mepenzol
ate bromide"}

> <pdid>
PD009364

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{6461}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    7.7802    3.0211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 10  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16825

> <plate>
PLATE 001

> <well>
O9

> <supplier_cmpd_name>
BQCA

> <ctcr_id>
12024

> <supplier_cmpd_id>
T3993

> <smiles>
COC1=CC=C(C=C1)CN2C=C(C(=O)C3=CC=CC=C32)C(=O)O

> <pd_targets>
{CHRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BQCA,338747-41-4,338747414,"1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","1(4methoxybenzyl)4oxo1,4dihydroquinoline3carboxylic acid","1-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3-quino
linecarboxylic acid","1(4methoxybenzyl)4oxo1,4dihydro3quinolinecarboxylic acid","1-((4-methoxyphenyl)methyl)-4-oxoquinoline-3-carboxylic acid","1((4methoxyphenyl)methyl)4oxoquinoline3carboxylic acid",
CHEMBL608112,Oprea1_185678,Oprea1185678,Oprea1-185678,"Oprea1 185678",MLS000755,T3993}

> <pdid>
PD018468

> <targets>
{"M1 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1476756}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 N   0  0
   -5.1808    0.3090    0.0000 C   0  0
   -3.4388   -1.6182    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    0.3254  -11.5292    0.0000 O   0  5
    2.6966  -12.5904    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  2  0
 17  9  1  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16826

> <plate>
PLATE 001

> <well>
O10

> <supplier_cmpd_name>
Nizatidine

> <ctcr_id>
6396

> <supplier_cmpd_id>
T1575

> <smiles>
CNC(/NCCSCc1csc(CN(C)C)n1)=C\[N+]([O-])=O

> <pd_targets>
{ACHE,HRH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Phospholipid metabolism","Leishmania infection","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Synthesis
 of PC","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{nizatidine,76963-41-2,76963412,Axid,Acinon,Zanizal,Nizax,LY-139037,LY139037,Niaztidine,Nizatidinum,Nizatidina,Nizatidine-d3,Nizatidined3,ZE-101,ZE101,ZL-101,ZL101,SMR000466384,"Acinon (TN)","Axid (TN
)",CHEBI:7601,MFCD00865660,NCGC00016934-01,NCGC0001693401,CAS-76963-41-2,CAS76963412,Prestwick2_000921,Prestwick2000921,Prestwick2-000921,"Prestwick2 000921",SCHEMBL769,SAM001246752,1505985,CPD0004663
84,NIZATIDINE}

> <pdid>
PD003067

> <targets>
{}

> <classes>
{"H2 antagonist",antiulcer}

> <pubchem_cids>
{3033637}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.6043    3.6378    0.0000 Br  0  5
    0.0887   -2.2858    0.0000 C   0  0
    0.1097   -0.7860    0.0000 N   0  3
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
   -0.3229    3.5920    0.0000 O   0  0
    0.7840    4.6055    0.0000 C   0  0
    2.2142    4.1534    0.0000 O   0  0
    0.4607    6.0711    0.0000 C   0  0
    1.8909    5.6190    0.0000 O   0  0
    1.5676    7.0846    0.0000 C   0  0
    2.9980    6.6329    0.0000 C   0  0
    4.1043    7.6459    0.0000 C   0  0
    3.7803    9.1105    0.0000 C   0  0
    2.3499    9.5621    0.0000 C   0  0
    1.2436    8.5492    0.0000 C   0  0
   -0.9703    6.5234    0.0000 C   0  0
   -2.0769    5.5108    0.0000 C   0  0
   -3.5072    5.9629    0.0000 C   0  0
   -3.8308    7.4276    0.0000 C   0  0
   -2.7241    8.4402    0.0000 C   0  0
   -1.2939    7.9881    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16827

> <plate>
PLATE 001

> <well>
O11

> <supplier_cmpd_name>
Clidinium bromide

> <ctcr_id>
3162

> <supplier_cmpd_id>
T0786

> <smiles>
[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{CHRM2,CHRM3,AMPC,CHRM1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"CLIDINIUM BROMIDE",3485-62-9,3485629,"Clidinium (bromide)",Quarzan,"Ro 2-3773","Ro 23773","Clidinii bromidum","Bromuro de clidinio","Bromure de clidinium","3-Hydroxy-1-methylquinuclidinium bromide b
enzilate","3Hydroxy1methylquinuclidinium bromide benzilate","Quinuclidinol methylbromide, benzilate",1-M,1M,T0786,1500192,Prestw-822,"Clidinium bromide"}

> <pdid>
PD009727

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{19004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 32  0  0  0  0            999 V2000
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    7.7388   -4.0972    0.0000 C   0  0
    8.3513   -2.7279    0.0000 O   0  0
    8.6192   -5.3126    0.0000 N   0  0
   10.1121   -5.1589    0.0000 C   0  0
   10.9925   -6.3743    0.0000 C   0  0
   12.4855   -6.2206    0.0000 N   0  0
   13.3659   -7.4360    0.0000 C   0  0
   14.8580   -7.2823    0.0000 C   0  0
   12.7533   -8.8053    0.0000 C   0  0
   13.0955   -4.8493    0.0000 C   0  0
   12.2142   -3.6355    0.0000 C   0  0
   14.5873   -4.6925    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
   24.8588   -2.9010    0.0000 O   0  0
   22.3588   -2.9010    0.0000 Cl  0  0
   19.8588   -2.9010    0.0000 O   0  0
   17.3588   -2.9010    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 22 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16828

> <plate>
PLATE 001

> <well>
O12

> <supplier_cmpd_name>
Acotiamide hydrochloride

> <ctcr_id>
11151

> <supplier_cmpd_id>
T2319

> <smiles>
s1c(nc(c1)C(=O)NCCN(C(C)C)C(C)C)NC(=O)c1c(cc(c(c1)OC)OC)O.O.Cl.O.O

> <pd_targets>
{ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{773092-05-0,773092050,"Acotiamide hydrochloride trihydrate","Acotiamide hydrochloride hydrate",YM-443,YM443,"Acotiamide HCl",UNII-NMW7447A9A,UNIINMW7447A9A,"773092-05-0 (HCl hydrate)","773092050 (HCl
 hydrate)",NMW7447A9A,"Acotiamide hydrochloride (USAN)",Z-338,Z338,"Acotiamide (monoh",T2319,"Acotiamide hydrochloride"}

> <pdid>
PD073713

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6918406}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0  2  0  0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0  2  0  0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0  1  0  0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0  1  0  0  0
   -2.3989    3.5086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16829

> <plate>
PLATE 001

> <well>
O13

> <supplier_cmpd_name>
Ribavirin

> <ctcr_id>
5961

> <supplier_cmpd_id>
T0684

> <smiles>
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,SMN1,CHRM1,THPO,TOP1,ALDH1A1,IMPDH2,IMPDH1,GLA,CYP3A4,TSHR,PMP22,PA,PB1,ADORA1,NS5B,FFP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor","Unclassified protein",Enzyme,Reader,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Hydrolase,"Cytochrome P450",Tran
sferase,"Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Tudor domain","Monoamine receptor","Cytochrome
 P450 family 3A","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Acetylcholine receptor","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","DNA topoisomerases","1.-.-.- Oxidoreductases","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors",
"Adenosine receptors"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Signal Transduction",Hemostasis,"Metabolism of proteins",Metabolism,Disease,"Developmental Biology",Mitotic,"Metabolism of non-coding RNA","Signaling by GPCR","Plate
let activation","signaling and aggregation","Post-translational protein modification","Biological oxidations","Infectious disease","Metabolism of lipids","Nervous system development","M Phase","snRNP 
Assembly","GPCR ligand binding","Platelet Aggregation (Plug Formation)",SUMOylation,"Phase I - Functionalization of compounds","SARS-CoV Infections","Sphingolipid metabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","SUMO
 E3 ligases SUMOylate target proteins","Ethanol oxidation","Potential therapeutics for SARS","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival"
,"Mitotic Anaphase","Amine ligand-binding receptors","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nucleoti
de-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","A
denosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADK,ENPP1,IMPDH1,IMPDH2,NT5C2}

> <broad_moa>
{antiviral}

> <synonyms>
{M-7546,M7546,ribavirin,36791-04-5,36791045,Tribavirin,Rebetol,Virazole,Copegus,Vilona,Ribavirine,Viramid,Ribamide,Ribamidil,Ribasphere,Ribavirina,Ribavirinum,"Ribavirine (INN-French)","Ribavirine (IN
NFrench)","Ribavirinum (INN-Latin)","Ribavirinum (INNLatin)",ICN-1229,ICN1229,"Ribavirina (INN-Spanish)","Ribavirina (INNSpanish)",1-beta-D-Ribo,1betaDRibo,T0684,1503938,Prestw-993,Ribavirin,RIBAVIRIN
}

> <pdid>
PD000797

> <targets>
{Antibiotic,HCV,RSV}

> <classes>
{antiviral,Anti-infection}

> <pubchem_cids>
{37542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -1.3000   -8.2636    0.0000 F   0  0
   -0.0021   -7.5115    0.0000 C   0  0
   -0.0045   -6.0115    0.0000 C   0  0
    1.2934   -5.2595    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    2.5960   -7.5075    0.0000 C   0  0
    1.2981   -8.2595    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16830

> <plate>
PLATE 001

> <well>
O14

> <supplier_cmpd_name>
Paroxetine hydrochloride

> <ctcr_id>
7056

> <supplier_cmpd_id>
T1636

> <smiles>
Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3

> <pd_targets>
{KMT2A,MEN1,TGR,KCNH2,SLC6A2,HTR1A,HTR2A,HTR3A,SLC6A4,SLC6A3,ADRA1A,CYP3A4,P2RX4,GRK2,MPO,ADRA2A,ADRA2C,CHRM2,CHRM1,CHRM5,ADRA2B,CHRM3,ADRA1B,ADRA1D,NORA,CYP2D6,CHRM4,THPO,CYP1A2,NFKB1,MAPK1,LMNA,TP53
,NET,PMP22,ABCB11,RORC,TACR1,MTOR,SIGMAR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCB1,ADRB1,ADRB2,ADRB3,DRD2,HRH1,HTR2B,DRD1,DRD5}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein","Other cytosolic protein","Other nuclear protein","Transcription factor",Reader,"Voltage-gated ion c
hannel","Electrochemical transporter","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Kinase,Oxidoreductase,"Primary active transporter","Nuclear receptor",Bromodoma
in,"Potassium channels","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","P2X receptor","Protein Kinase","Cytochrome P450 famil
y 2","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","Voltage-gated potassium channel","SLC0
6 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 3A","AGC protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CMGC protein kinase group","
ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Serotonin receptor","Adrenergic receptor","Cytochrome P450 3A4"
,"AGC protein kinase GRK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Neuroki
nin receptor","Atypical protein kinase PIKK family","Dopamine receptor","Histamine receptor","AGC protein kinase BARK subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","Nuclear hormone receptors","Sigma receptors","Potassium channels","5-Hydroxytryptamine receptor
s","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP3 family","P2X receptors","AGC: Containing PKA",PKG,"PKC families","Acetylcholine receptors (muscarinic)","
CYP2 family: drug metabolising subset","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","1F. Retinoic acid-related orphans","Tachykinin receptors",Atypical,"Dopamine rece
ptors","Histamine receptors","Voltage-gated potassium channels","Monoamine transporter subfamily","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","Beta-adrenergic receptor kinases (&beta;ARKs)","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Neuronal System",Disease,Metabolism,"Immune System",Hemostasis,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Cardiac conduction",
"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of lipids","Infectious disease","Intracellular signaling by second messengers","Innate
 Immune System","Biological oxidations","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Nervous system development","RNA Polym
erase II Transcription","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter c
learance","SLC transporter disorders","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","DAG and IP3 signaling","ROS and RNS production in phagocytes","Phase I - Funct
ionalization of compounds","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Toll-like Receptor Cascades","M Phase","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation
 of Schwann cell myelination","Metabolism of steroids","Generic Transcription Pathway","SARS-CoV Infections","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Serotonin cleara
nce from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DHA-derived SPMs","Cell recruitment (pro-inflammatory response)","CaM pathway","Events a
ssociated with phagocytolytic activity of PMN cells","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Toll Like R
eceptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional Regula
tion by TP53","Potential therapeutics for SARS","Amine ligand-binding receptors","Biosynthesis of maresins","Purinergic signaling in leishmaniasis infection","Calmodulin induced events",Xenobiotics,"I
nterleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response
 and Cell Migration","Peptide ligand-binding receptors","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Stabilization 
of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Regulation of TP53 Expression and Degradation","Dopamine receptors","Histamine r
eceptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HTR2A,SLC6A2,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine","3(1,3benzodioxol5yloxymethyl)4(4fluorophenyl)piperidine","3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine","3((1,3Be
nzodioxol5yloxy)methyl)4(4fluorophenyl)piperidine",Frosinor,Motivan,Paxetil,PaxPar,NCGC00182968-01,NCGC0018296801,paroxetinehydrochloride,"Seroxat (Salt/Mix)",3-((2H-1,3((2H1,3-benzo,3benzo,T1636,SAM0
02548935,"Paroxetine hydrochloride",CPD001453706}

> <pdid>
PD002925

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   10.1969    3.7495    0.0000 H   0  3
    7.6969    3.7495    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 O   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2059    5.9987    0.0000 C   0  0
   -5.2090    7.4996    0.0000 N   0  0
   -6.5081    8.2496    0.0000 C   0  0
   -6.5081    9.7496    0.0000 C   0  0
   -5.2091   10.4997    0.0000 C   0  0
   -3.9101    9.7497    0.0000 C   0  0
   -3.9100    8.2497    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16831

> <plate>
PLATE 001

> <well>
O15

> <supplier_cmpd_name>
Flavoxate hydrochloride

> <ctcr_id>
126

> <supplier_cmpd_id>
T0703

> <smiles>
[H+].[Cl-].CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4

> <pd_targets>
{CYP1A2,LMNA,KDM4E,CYP2D6,CYP3A4,KCNH2,PDE8A,PDE8B,PDE7A,PDE7B,PDE4A,PDE4B,PDE4C,PDE4D,CHRM2,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Ion channel","Membrane receptor","Cytochrome P450",Eraser,"Voltage-gated ion channel",Phosphodiesterase,"Family A G protein-coupled receptor","C
ytochrome P450 family 1","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels","Phosphodiesterase 8","Phosphodiesterase 7","Phosphodiesterase 4","Small molecu
le receptor (family A GPCR)","Cytochrome P450 family 1A","Jumonji domain-containing","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Voltage-gated potassium channel","Phosphodiesterase 8A","P
hosphodiesterase 7A","Phosphodiesterase 4A","Monoamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Chromatin modifying enzymes","Voltage-gated ion channels","G protein-coupled receptors","CYP1 family","1.14.11.- Histone demethylases","CYP2 family
: drug metabolising subset","CYP3 family","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Muscle contraction","Signal Transduction","Biological oxidations",Mitotic,"Metabolism of lipids","Cardiac conduction","Signaling by GPCR","Phase I - Functionalization of comp
ounds","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase an
d Anaphase","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Mitotic Anaphase","Biosynthesis of maresins","Amine ligand-binding receptors","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{CHRM1,CHRM2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Flavoxate hydrochloride",3717-88-2,3717882,"Flavoxate HCL",Urispas,"Flavoxate (hydrochloride)",Bladderon,Peflate,Spasmal,DW-61,DW61,"DW 61 (flavoxate)",NSC-114649,NSC114649,UNII-9C05J6089W,UNII9C05J
6089W,"Rec 7/0040",Rec-7-0040;DW61,Rec70040;DW61,"Flavoxate  hydrochloride",Flavo,T0703,Prestw-242}

> <pdid>
PD009777

> <targets>
{mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{441345,45489758}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16832

> <plate>
PLATE 001

> <well>
O16

> <supplier_cmpd_name>
Pempidine

> <ctcr_id>
10909

> <supplier_cmpd_id>
T0296

> <smiles>
CN1C(C)(C)CCCC1(C)C

> <pd_targets>
{TSHR,NFKB1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-1 family s
ignaling","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 acti
vation"}

> <broad_targets>
{}

> <broad_moa>
{"ganglionic blocker"}

> <synonyms>
{Pempidine,"1,2,2,6,6-Pentamethylpiperidine","1,2,2,6,6Pentamethylpiperidine",79-55-0,79550,Pyrilene,Perolysen,Tenormal,"PIPERIDINE, 1,2,2,6,6-PENTAMETHYL-","PIPERIDINE, 1,2,2,6,6PENTAMETHYL","1,2,2,6
,6-Pentamethyl-piperidine",UNII-N5I18JI9D6,UNIIN5I18JI9D6,"M+B 4486",N5I18JI9D6,MFCD00006493,"N-Methyl-2,2,6,6-Tetramethylpiperidine","NMethyl2,2,6,6Tetramethylpiperidine",T0296}

> <pdid>
PD012002

> <targets>
{Nicotinic Receptor,ganglion,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{6603}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    9.7838   -0.9467    0.0000 C   0  0
    9.0000    0.4206    0.0000 N   0  0
    9.7838    1.7149    0.0000 C   0  0
   11.0781    2.0430    0.0000 C   0  0
   10.6771    0.6029    0.0000 C   0  0
   11.0781   -1.2930    0.0000 C   0  0
   12.2448   -0.3633    0.0000 C   0  0
   13.5027   -1.0925    0.0000 C   0  0
   14.8152   -0.3633    0.0000 C   0  0
   16.1095   -1.0925    0.0000 N   0  0
   17.4039   -0.3633    0.0000 C   0  0
   17.4039    1.1133    0.0000 C   0  0
   16.1095    1.8607    0.0000 N   0  0
   14.8152    1.1133    0.0000 C   0  0
   13.5027    1.8607    0.0000 C   0  0
   12.2448    1.1133    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16833

> <plate>
PLATE 001

> <well>
O17

> <supplier_cmpd_name>
Varenicline Tartrate

> <ctcr_id>
5487

> <supplier_cmpd_id>
T1657

> <smiles>
OC(C(O)C(O)=O)C(O)=O.C1NCC2CC1c3cc4nccnc4cc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Varenicline tartrate",375815-87-5,375815875,Champix,Varenicline(Tartrate),"CP 526555-18","CP 52655518",CP-526555-18,CP52655518,"CP-526,555-18","CP526,55518",SCHEMBL224851,CHEMBL2062259,"7,8,9,10-Tet
rahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine tartrate","7,8,9,10Tetrahydro6,10methano6Hpyrazino(2,3h)(3)benzazepine tartrate",AKOS030228787,MCULE-3291763744,MCULE3291763744,FT-0,FT0,S1440,"Va
renicline Tartrate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{46783232}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16834

> <plate>
PLATE 001

> <well>
O18

> <supplier_cmpd_name>
Dichlorisone Acetate

> <ctcr_id>
7321

> <supplier_cmpd_id>
T0269

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C

> <pd_targets>
{HIF1A,POLB}

> <pathway_gtopdb>
{"Transcription factor",Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","Base Excision Repair","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Oxygen-dependent pr
oline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"DICHLORISONE ACETATE","Dichlorisone 21-acetate","Dichlorisone 21acetate",79-61-8,79618,UNII-64FTA4579H,UNII64FTA4579H,64FTA4579H,Dichlorisona,"(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-
1,4-diene-3,20-dione","(11beta)21(Acetyloxy)9,11dichloro17hydroxypregna1,4diene3,20dione",Astroderm,Cloriderm,Dermocid,Disoderm,Visoderm,C23H28Cl2O5,"Dermaren (TN)",T0269,S4395,"Dichlorisone Acetate"}

> <pdid>
PD000278

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5388959}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16835

> <plate>
PLATE 001

> <well>
O19

> <supplier_cmpd_name>
Catharanthine sulfate

> <ctcr_id>
4209

> <supplier_cmpd_id>
T3023

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   11.9385   -0.9158    0.0000 Br  0  5
   -2.5947    1.4660    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -0.4021    2.8084    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2098   -4.6537    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16836

> <plate>
PLATE 001

> <well>
O20

> <supplier_cmpd_name>
Homatropine Methylbromide

> <ctcr_id>
6222

> <supplier_cmpd_id>
T0427

> <smiles>
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

> <pd_targets>
{CHRM2,CHRM1,CHRM4,CHRM5,CHRM3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"homatropine methylbromide","Omatropina metilbromuro","Homatropine methobromide",80-49-9,80499,"Methylhomatropine bromide","8-Methylhomatropinium bromide","8Methylhomatropinium bromide","Tropinium me
thobromide mandelate","Homatropini methylbromidum","Homatropine m",T0427,1500333,S4024,"Homatropine Methylbromide","HOMATROPINE METHYLBROMIDE"}

> <pdid>
PD006337

> <targets>
{AChR}

> <classes>
{"","anticholinergic (opthalmic)"}

> <pubchem_cids>
{6646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
   11.3852    1.8319    0.0000 O   0  0
   11.3852    0.3319    0.0000 C   0  0
   10.0859   -0.4177    0.0000 O   0  0
   12.6852   -0.4181    0.0000 C   0  0
   13.9852    0.3319    0.0000 C   0  0
   15.2851   -0.4181    0.0000 C   0  0
   16.5844    0.3315    0.0000 O   0  0
   15.2851   -1.9181    0.0000 O   0  0
   20.3851    1.8319    0.0000 O   0  0
   20.3851    0.3319    0.0000 C   0  0
   19.0859   -0.4177    0.0000 O   0  0
   21.6851   -0.4181    0.0000 C   0  0
   22.9851    0.3319    0.0000 C   0  0
   24.2851   -0.4181    0.0000 C   0  0
   25.5844    0.3315    0.0000 O   0  0
   24.2851   -1.9181    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 20 15  1  0
  5 21  1  0
 21 22  1  0
 22  2  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16837

> <plate>
PLATE 001

> <well>
O21

> <supplier_cmpd_name>
Azatadine Maleate

> <ctcr_id>
6978

> <supplier_cmpd_id>
T0236

> <smiles>
CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1.OC(=O)C=CC(=O)O.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1445763-73-4,1445763734,HMS3604D19,HMS3652A11,AK546698,SW219888-1,SW2198881,Z1625061700,T0236,S3186,"Azatadine Maleate","Azatadine dimaleate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{66273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 26  0  0  0  0            999 V2000
   10.1943   -0.3779    0.0000 H   0  3
    7.6943   -0.3779    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6071    5.9984    0.0000 C   0  0
   -0.0093    6.0025    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 C   0  0
   -3.8883   -6.7578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16838

> <plate>
PLATE 001

> <well>
O22

> <supplier_cmpd_name>
Bambuterol hydrochloride

> <ctcr_id>
4789

> <supplier_cmpd_id>
T1446

> <smiles>
[H+].[Cl-].CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C

> <pd_targets>
{AMPC,BCHE,ACHE,CYP2D6,ADRB2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamin
e receptor","Cytochrome P450 2D6","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset",Adrenoceptors}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Biological oxidations","Infectious disease","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania infection","Glycerophospholipid
 biosynthesis","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Synthesis of PC",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infectio
n","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2,BCHE}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"BAMBUTEROL HYDROCHLORIDE",81732-46-9,81732469,"Bambuterol HCl","Bambuterol (hydrochloride)",CHEBI:59167,MFCD03427293,DSSTox_CID_25515,DSSToxCID25515,DSSTox-CID-25515,"DSSTox CID 25515",DSSTox_RID_80
925,DSSToxRID80925,DSSTox-RID-80925,"DSSTox RID 80925",DSSTox_GSID_45515,DSSToxGSID45515,DSSTox-GSID-45515,"DSSTox GSID 45515","Bambuterol-d9 Hydrochloride","Bambuterold9 Hydrochloride","(+/-)-Bambute
rol hydrochloride;KWD-2183 hydrochloride","(+/)Bambuterol hydrochloride;KWD2183 hydrochloride",Pr,T1446,S4277,1505173,Prestw-361,"Bambuterol hydrochloride"}

> <pdid>
PD009511

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"beta adrenergic agonist",bronchodilator,"cholinesterase inhibitor","GPCR & G Protein"}

> <pubchem_cids>
{54765,57515921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  1  0            999 V2000
    7.6943   -0.0061    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16839

> <plate>
PLATE 001

> <well>
P3

> <supplier_cmpd_name>
Melphalan

> <ctcr_id>
2430

> <supplier_cmpd_id>
T1538

> <smiles>
Cl.N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O

> <pd_targets>
{HIF1A,ALOX15,CYP3A4,ALDH1A1,ABCB11,SLC7A5,TGR,FFP,KDM4E,KMT2A,MEN1,LMNA,MAPT,PMP22}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Cytochrome P450","Primary active transporter"
,"Electrochemical transporter",Transferase,Eraser,Reader,"Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Lysine demethylase",Bromodomain,"Cytochrome P450 family
 3A","ABCB subfamily","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Jumonji domain-containing","Cytochrome P450 3A4","SLC07 Cationic amino acid transporter/glycoprotein-ass
ociated family"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes",Lipoxygenases,"CYP3 family","
ABCB subfamily","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","1.14.11.- Histone demethylases","SLC7 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Cell Cycle","Neuronal System","Developmental Biology","Cellular responses to stress","Metabolism of lipids","Biolog
ical oxidations","SLC-mediated transmembrane transport",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Cellular response to hypoxia","Biosynthesis of specialized proreso
lving mediators (SPMs)","Phase I - Functionalization of compounds","Metabolism of steroids","Transport of inorganic cations/anions and amino acids/oligopeptides","M Phase","Neurotransmitter receptors 
and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-d
erived SPMs","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Bile acid and bile salt metabolism","Amino acid transport across the plasma membrane","Mitotic Metaphase and Anaphase","Activation 
of NMDA receptors and postsynaptic events","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Mitotic Anaphase","Post NMDA receptor activation events","
Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent","DNA inhibitor"}

> <synonyms>
{"Melphalan hydrochloride","Melphalan HCl",3223-07-2,3223072,"CB 3025 hydrochloride","L-Sarcolysine hydrochloride","LSarcolysine hydrochloride",UNII-1VXP4V453T,UNII1VXP4V453T,1VXP4V453T,"Phenylalanine
 mustard hydrochloride","L-Phenylalanine mustard hydrochloride","LPhenylalanine mustard hydrochloride","148-82-3 (HCl)","148823 (HCl)",T1538,8806,"NSC 8806",Melphalan}

> <pdid>
PD001871

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{9927978,24832839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 14  1  1  0
 14  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16840

> <plate>
PLATE 001

> <well>
P4

> <supplier_cmpd_name>
Psoralen

> <ctcr_id>
11157

> <supplier_cmpd_id>
T2942

> <smiles>
c1cc(=O)oc2cc3c(cco3)cc12

> <pd_targets>
{CYP2C19,CYP2A6,ACHE,NFKB1,CYP2C9,MAOA,KDM4E,LEF,CYP3A4,HSD17B10,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Metallo protease","Cytochrome P450 
family 3","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 2C19"
,"Cytochrome P450 2A6","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Catecholamine turnover","Chromatin modifying enzymes","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Biological oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Metabolism of amino acids and derivatives","Phase I - Fun
ctionalization of compounds","Phospholipid metabolism","Signaling by Interleukins","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain 
amino acid catabolism","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Interleukin-1 family signaling","Amine Oxidase reactions","Uptake and function of anthrax toxi
ns","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Synthesis of PC","Interleukin-1 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","CY
P2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{}

> <synonyms>
{Psoralen,66-97-7,66977,Ficusin,"7H-Furo(3,2-g)chromen-7-one","7HFuro(3,2g)chromen7one",Furocoumarin,Psoralene,"7H-Furo(3,2-g)(1)benzopyran-7-one","7HFuro(3,2g)(1)benzopyran7one",Psorline-P,PsorlineP,
"furo(3,2-g)chromen-7-one","furo(3,2g)chromen7one","6,7-Furanocoumarin","6,7Furanocoumarin","Furo(3,2-g)coumarin","Furo(3,2g)coumarin","Furo(2',3',7,6)coumarin","Furo(3,2-g)-coumarin",F,T2942}

> <pdid>
PD012057

> <targets>
{DNA/RNA Synthesis,Apoptosis,HIV,Influenza Virus}

> <classes>
{DNA Damage/DNA Repair,Anti-infection,Apoptosis}

> <pubchem_cids>
{6199}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -3.9002   -5.2505    0.0000 C   0  0
   -5.2005   -5.9984    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16841

> <plate>
PLATE 001

> <well>
P5

> <supplier_cmpd_name>
SCR7 pyrazine

> <ctcr_id>
12025

> <supplier_cmpd_id>
T1724

> <smiles>
O=c1[nH]c(=S)[nH]c2c1nc(c1ccccc1)c(n2)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCR7 pyrazine",14892-97-8,14892978,"6,7-diphenyl-2-sulfanylpteridin-4-ol","6,7diphenyl2sulfanylpteridin4ol","2,3-Dihydro-6,7-diphenyl-2-thioxo-4(1H)-pteridinone","2,3Dihydro6,7diphenyl2thioxo4(1H)pt
eridinone","6,7-diphenyl-2-sulfanylidene-1H-pteridin-4-one","6,7diphenyl2sulfanylidene1Hpteridin4one",Oprea1_571617,Oprea1571617,Oprea1-571617,"Oprea1 571617","6,7-diphenyl-2-thioxo-2,3-dihydropteridi
n-4(1H)-one","6,7diphenyl2thioxo2,3dihydropteridin4(1H)one",S,T1724}

> <pdid>

> <targets>
{DNA Ligase IV,Apoptosis,CRISPR/Cas9,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{10688007}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3541   -4.5254    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16842

> <plate>
PLATE 001

> <well>
P6

> <supplier_cmpd_name>
Tubercidin

> <ctcr_id>
11362

> <supplier_cmpd_id>
T7004

> <smiles>
n1(c2c(cc1)c(ncn2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

> <pd_targets>
{RORC,HSPA8,ADK,HSF1,PDCD4}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nu
clear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Nuclear hormone receptors","Heat shock proteins","Adenosine turnover","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of nucleotides","Cyt
okine Signaling in Immune system","Generic Transcription Pathway","Cellular response to heat stress","Nucleotide salvage","Signaling by Interleukins","Transcriptional regulation by RUNX3","HSF1-depend
ent transactivation","Purine salvage","Interleukin-12 family signaling","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","Interleukin-12 signaling","Gene and protein expression
 by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tubercidin,7-Deazaadenosine,7Deazaadenosine,69-33-0,69330,"Sparsomycin A",Tubercidine,UNII-M351LCX45Y,UNIIM351LCX45Y,7-deaza-adenosine,7deazaadenosine,"sparsamycin A",CHEMBL267099,M351LCX45Y,"Antibio
tic XK 101-1","Antibiotic XK 1011",CHEBI:48267,"7H-Pyrrolo(2,3-d)pyrimidine, 4-amino-7-beta-D-ribofuranosyl-","7HPyrrolo(2,3d)pyrimidine, 4amino7betaDribofuranosyl","SKI 2699",T7004,Tubercidin}

> <pdid>
PD046183

> <targets>
{DNA/RNA Synthesis,Antibiotic,Bacterial,Influenza Virus}

> <classes>
{DNA Damage/DNA Repair,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16843

> <plate>
PLATE 001

> <well>
P7

> <supplier_cmpd_name>
Calcium folinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16844

> <plate>
PLATE 001

> <well>
P8

> <supplier_cmpd_name>
Trifluridine

> <ctcr_id>
1008

> <supplier_cmpd_id>
T1428

> <smiles>
OC[C@H]1OC(C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <pd_targets>
{ALOX12,TMK,LMNA,UL23,AMPC,LMP1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","2.1.1.- Methyltransferases",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs",
"Mitotic Metaphase and Anaphase","G1/S Transition","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","G1/S-Specific Transcription","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{NCGC00166323-01,NCGC0016632301,Spectrum_001560,Spectrum001560,Spectrum-001560,"Spectrum 001560",SpecPlus_000960,SpecPlus000960,SpecPlus-000960,"SpecPlus 000960",Prestwick3_001056,Prestwick3001056,Pre
stwick3-001056,"Prestwick3 001056",Spectrum3_001653,Spectrum3001653,Spectrum3-001653,"Spectrum3 001653",Spectrum4_000617,Spectrum4000617,Spectrum4-000617,"Spectrum4 000617",Spectrum5_001542,Spectrum50
01542,Spectrum5-001542,"Spectrum5 001542",BSPBio_001012,BSPBio001012,BSPBio-001012,"BSPBio 001012",BSPBio_003405,BSPBio003405,BSPBio-003405,"BSPBio 003405",KBioGR_001174,KBioGR001174,KBioGR-001174,"KB
ioGR 001174",KBioSS_002040,KBioSS002040,KBioSS-002040,"KBioSS 002040",MLS002154131,DivK1c_007056,DivK1c007056,DivK1c-007056,"DivK1c 007056",SPECTRUM1504183,BPBio1_001114,BPBio1001114,BPBio1-001114,"BP
Bio1 001114",CHEBI:95193,T1428,1504183,Trifluridine,TRIFLURIDINE}

> <pdid>
PD001241

> <targets>
{}

> <classes>
{"antiviral (opthalmic)"}

> <pubchem_cids>
{6708818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 F   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4799   -6.7679    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.0503    8.5140    0.0000 C   0  0
   -0.0138    9.5713    0.0000 O   0  0
   -1.0710    8.5072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16845

> <plate>
PLATE 001

> <well>
P9

> <supplier_cmpd_name>
GNE-3511

> <ctcr_id>
11620

> <supplier_cmpd_id>
T3707

> <smiles>
FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1

> <pd_targets>
{RPS6KB1,MAP3K12,MAP3K11,MAPK9,MAPK10,MAP3K9,MAP3K10,MAP3K13,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase RSK family","TKL protein kinase MLK fam
ily","CMGC protein kinase MAPK family","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","RSK family","TKL: Tyrosine 
kinase-like","Mitogen-activated protein kinases (MAP kinases)","p70 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","LZK subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","mTORC1-mediated signalling",
"Oncogenic MAPK signaling","Toll-like Receptor Cascades","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membr
ane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE351,GNE-3511,GNE3511,1496581-76-0,1496581760,"GNE 3511",CHEMBL3393333,"L-163,101","L163,101",162112-43-8,162112438,GTPL9355,SCHEMBL15602439,BCP19925,EX-A1294,EXA1294,"GNE3511;GNE 3511",BDBM50059190
,ZINC207101276,CS-5852,CS5852,SB17261,"compound 26 (PMID: 25341110)",NCGC00384250-01,NCGC0038425001,HY-12947,HY12947,Q27455,T3707}

> <pdid>
PD003217

> <targets>
{DLK,MAP3K12,MAP3K}

> <classes>
{DNA Damage/DNA Repair,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{72547959}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16846

> <plate>
PLATE 001

> <well>
P10

> <supplier_cmpd_name>
Norfloxacin

> <ctcr_id>
3294

> <supplier_cmpd_id>
T1306

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3

> <pd_targets>
{CYP2J2,GYRA,GYRB,KDM4E,TSHR,HPGD,PARC,HSD17B10,NPSR1,HTT,ALDH1A1,MDTK,TOP2B,LMNA,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PARE,TOP2A
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Unclassified protein",Transporter,"Other nuclear protein","Ion channel",Isomerase,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Prima
ry active transporter","Ligand-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","ATP-binding cassette","GABA-A receptor","Jumonji domain-containing","Glycohormone receptor","
Short peptide receptor (family A GPCR)","ABCB subfamily","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP2 family: drug metabolising subset","1.14.11.- Histone d
emethylases","Glycoprotein hormone receptors","Prostaglandin synthases","Neuropeptide S receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Cell Cycle","Biological oxidations","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivativ
es","RNA Polymerase II Transcription","Post-translational protein modification",Mitotic,"Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Generic Transcription Pathway",SUMOylation,"M Phase","Mitotic G1 phase and G1/S transition","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaph
ase","G0 and Early G1","Fatty acids","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activity","SUMOylatio
n of DNA replication proteins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW22,norfloxacin,70458-96-7,70458967,Norfloxacine,Noroxin,Chibroxin,Baccidal,Sebercim,MK-366,MK366,Norfloxacinum,Norfloxacino,Barazan,Fulgram,NFLX,AM-715,AM715,Lexinor,Zoroxin,UNII-N0F8P22L1P,UNII
N0F8P22L1P,MFCD00079532,"1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic ac","1ethyl6fluoro4oxo7piperazin1ylquinoline3carboxylic ac",T1306,1500440,Prestw-221,Norfloxacin,NORFLOXACIN}

> <pdid>
PD001831

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite}

> <classes>
{antibacterial,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6919051,4539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16847

> <plate>
PLATE 001

> <well>
P11

> <supplier_cmpd_name>
Pemetrexed disodium

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189L

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

> <classes>
{"DNA Damage/DNA Repair",Metabolism}

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 66  0  0  1  0            999 V2000
   -8.1414    8.6588    0.0000 C   0  0
   -6.8598    7.8793    0.0000 C   0  0
   -6.8932    6.3788    0.0000 C   0  0
   -8.2088    5.6583    0.0000 C   0  0
   -5.6100    5.6000    0.0000 N   0  0
   -5.6100    3.9400    0.0000 C   0  0
   -4.4200    3.1800    0.0000 C   0  0
   -3.2300    3.9400    0.0000 C   0  0
   -3.2300    5.6000    0.0000 C   0  0
   -4.4200    6.3700    0.0000 C   0  0
   -3.2300    2.4100    0.0000 N   0  0
   -2.0400    1.6400    0.0000 C   0  0
   -2.0400    0.0000    0.0000 C   0  0
   -3.2300   -0.7700    0.0000 N   0  0
   -3.2300   -2.2000    0.0000 C   0  0
   -1.9103   -2.9129    0.0000 O   0  0
   -4.4200   -2.9800    0.0000 C   0  0
   -4.4200   -4.9700    0.0000 C   0  0
   -5.6100   -5.8400    0.0000 C   0  0
   -2.0400   -4.9700    0.0000 C   0  0
   -0.8500   -5.8400    0.0000 C   0  0  2  0  0  0
   -0.8470   -7.3400    0.0000 C   0  0
    0.3300   -4.9700    0.0000 C   0  0  2  0  0  0
    0.3270   -3.4700    0.0000 O   0  0
    1.5200   -5.8400    0.0000 C   0  0  1  0  0  0
    1.4216   -7.3368    0.0000 C   0  0
    2.7100   -5.1900    0.0000 C   0  0  1  0  0  0
    4.0001   -5.9553    0.0000 O   0  0
    2.7100   -3.2000    0.0000 C   0  0  1  0  0  0
    1.3688   -2.5283    0.0000 C   0  0
    3.9000   -2.3100    0.0000 C   0  0  2  0  0  0
    5.2343   -3.0003    0.0000 O   0  0
    5.3042   -4.4995    0.0000 C   0  0
    4.0412   -5.3088    0.0000 C   0  0
    6.6363   -5.1890    0.0000 O   0  0
    3.9000   -0.7700    0.0000 C   0  0  2  0  0  0
    2.5824   -0.0532    0.0000 C   0  0
    5.0900    0.0000    0.0000 C   0  0  1  0  0  0
    6.3760   -0.7744    0.0000 O   0  0
    6.3479   -2.2742    0.0000 C   0  0
    5.0900    1.6400    0.0000 C   0  0
    6.2800    2.4100    0.0000 C   0  0
    6.2800    3.9400    0.0000 O   0  0
    3.9000    3.9400    0.0000 C   0  0  1  0  0  0
    4.9607    2.8793    0.0000 C   0  0
    3.9000    2.4100    0.0000 O   0  0
    2.7100    1.6400    0.0000 C   0  0
    2.7100    0.0000    0.0000 C   0  0
    4.0276   -0.7168    0.0000 C   0  0
    1.5200   -0.7700    0.0000 C   0  0
    1.5200   -2.2700    0.0000 O   0  0
    0.3300    0.0000    0.0000 C   0  0
   -0.8500   -0.7700    0.0000 C   0  0
   -0.8471   -2.2700    0.0000 O   0  0
    0.3300    1.6400    0.0000 C   0  0
   -0.8500    2.4100    0.0000 C   0  0
   -0.8500    3.9400    0.0000 N   0  0
    1.5200    2.4100    0.0000 C   0  0
    1.5200    3.9400    0.0000 C   0  0
    0.4593    5.0007    0.0000 O   0  0
   -5.7397   -2.2671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 13  1  0
 53 54  2  0
 52 55  1  0
 55 56  1  0
 56 12  1  0
 56 57  2  3
 57  8  1  0
 55 58  2  0
 58 47  1  0
 58 59  1  0
 59 44  1  0
 59 60  2  0
 17 61  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16848

> <plate>
PLATE 001

> <well>
P12

> <supplier_cmpd_name>
Rifabutin

> <ctcr_id>
5092

> <supplier_cmpd_id>
T1501

> <smiles>
CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N2)c6C5=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw-1109,Rifabutin}

> <pdid>
PD006373

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{23874514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16849

> <plate>
PLATE 001

> <well>
P13

> <supplier_cmpd_name>
Capecitabine

> <ctcr_id>
4821

> <supplier_cmpd_id>
T1408

> <smiles>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O

> <pd_targets>
{TYMS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA synthesis inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Capecitabine-d11,Capecitabined11,158798-73-3,158798733,"Xeloda (Roche)",1132662-08-8,1132662088,"Ro 09-1978;Xeloda","Ro 091978;Xeloda",CHEMBL144071,SCHEMBL4939140,HMS3654E12,BCP29814,NSC712807,STL452
962,AKOS015895132,MCULE-5430397636,MCULE5430397636,NSC-712807,AK-72933,AK72933,AS-14678,AS14678,M142,AB0005278,FT-0601618,FT0601618,FT-066422,FT066422,712807,S1156,"NSC 712807",Capecitabine}

> <pdid>
PD000490

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage","Nucleoside Metabolic Inhibitor"}

> <pubchem_cids>
{400633}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -6.5128   -8.2353    0.0000 Cl  0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -1.3167   -8.2533    0.0000 O   0  0
   -3.9199   -9.7451    0.0000 S   0  0
   -2.6232  -10.4992    0.0000 O   0  0
   -2.6184   -8.9994    0.0000 O   0  0
   -5.2217  -10.4919    0.0000 C   0  0  1  0  0  0
   -5.2260  -11.9919    0.0000 C   0  0
   -6.5271  -12.7382    0.0000 C   0  0
   -7.8240  -11.9845    0.0000 C   0  0
   -7.8198  -10.4845    0.0000 N   0  0
   -6.5187   -9.7382    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  2  0
 24 21  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16850

> <plate>
PLATE 001

> <well>
P14

> <supplier_cmpd_name>
Danirixin

> <ctcr_id>
12026

> <supplier_cmpd_id>
T5193

> <smiles>
Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(c1O)S(=O)(=O)[C@H]1CCCNC1

> <pd_targets>
{CXCR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR2}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{Danirixin,954126-98-8,954126988,GSK1325756,GSK-1325756B,GSK1325756B,UNII-R318PGH5VP,UNIIR318PGH5VP,R318PGH5VP,"Danirixin (GSK1325756)",GSK-1325756,"Danirixin (USAN:INN)","GSK 1325756","Danirixin (USA
N/INN)",GTPL8500,SCHEMBL1198688,CHEMBL3039531,EX-A1178,EXA1178,ZINC95627831,CS-,CS,T5193}

> <pdid>
PD046409

> <targets>
{CXCR2}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation}

> <pubchem_cids>
{24780598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16851

> <plate>
PLATE 001

> <well>
P15

> <supplier_cmpd_name>
Thioguanine

> <ctcr_id>
11333

> <supplier_cmpd_id>
T3089

> <smiles>
c1nc2c([nH]1)c(=S)nc([nH]2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Thioguanine,6Thioguanine,thioguanine,154-42-7,154427,Tioguanine,2-Amino-6-mercaptopurine,2Amino6mercaptopurine,6-Mercaptoguanine,6Mercaptoguanine,Tioguanin,Tabloid,Lanvis,2-Amino-6-purinethiol,2Ami
no6purinethiol,"2-Amino 6MP","2Amino 6MP",2-Aminopurin-6-thiol,2Aminopurin6thiol,2-Aminopurine-6-thiol,2Aminopurine6thiol,2-Aminopurine-6(1H)-thione,2Aminopurine6(1H)thione,"Wellcome U3B",6-Mercap,6Me
rcap,T3089,T2A2537,Thioguanine,Guanine}

> <pdid>

> <targets>
{DNMT1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{2723601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16852

> <plate>
PLATE 001

> <well>
P16

> <supplier_cmpd_name>
Trimethoprim

> <ctcr_id>
2280

> <supplier_cmpd_id>
T1153

> <smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

> <pd_targets>
{DHFR,BLM,KMT2A,MEN1,FOLA,DFRA17,NFKB1,DFR1,SLC22A1,LEF,DFRA,HSD17B10,CYP3A4,DHFRI,TSHR,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor",Oxidoreductase,Reader,"Electrochemical transporter",Protease,"Cytochrome P450","Family A G protein-coupled rece
ptor",Bromodomain,"SLC superfamily of solute carriers","Metallo protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC22 family of organ
ic cation and anion transporters","Metallo protease MAE clan","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Acetylcholin
e receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","SLC22 family of organic cation and anion transporters","
CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Immune System","Transport of small molecules",Disease,Metabolism,"Signal Transduction",Mitotic,"DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-m
ediated transmembrane transport","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by GPCR","Mitotic G1 phase and G1/S transition","Homology Directed R
epair","Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynt
hesis of specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interl
eukin-1 family signaling","Organic cation/anion/zwitterion transport","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (R
hodopsin-like receptors)","G1/S-Specific Transcription","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Organic cation transport","Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-li
ke SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{trimethoprim,738-70-5,738705,Proloprim,Trimpex,Trimetoprim,Bactramin,Monotrim,Monotrimin,Trimopan,"2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine","2,4Diamino5(3,4,5trimethoxybenzyl)pyrimidine",Mon
oprim,Syraprim,Trimanyl,Wellcoprim,Triprim,Uretrim,5-(3,5(3,4,5-trimethoxybenzyl)pyrimidine-2,5trimethoxybenzyl)pyrimidine2,4-diam,4diam,T1153,SAM002264649,1500595,Prestw-208,Trimethoprim,CPD000035999
,TRIMETHOPRIM}

> <pdid>
PD002101

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5578}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16853

> <plate>
PLATE 001

> <well>
P17

> <supplier_cmpd_name>
NU7026

> <ctcr_id>
1942

> <supplier_cmpd_id>
T2433

> <smiles>
O=C1C=C(Oc2c1ccc3ccccc23)N4CCOCC4

> <pd_targets>
{RORC,PRKDC,MTOR,PIK3R1,PIK3CA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,Transferase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase gro
up","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","1F. Retinoic acid-related orphans",Atypical,"Phosphatidylinositol kinases","Lipid modifying kinase
s","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"RNA Polymerase II Transcription","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","
Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Transcriptional regulation by RUNX3","STING mediated induction of host immune responses","
Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","RUNX3 Regulates Immune Response and Cell Migration","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","FGFR1 mu
tant receptor activation","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PRKDC}

> <broad_moa>
{"DNA dependent protein kinase inhibitor","mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{DJ7RQT66H6,cc-674,cc674,154447-35-5,154447355,NU7026,"NU 7026",NU-7026,"DNA-PK Inhibitor II","DNAPK Inhibitor II",2-(Morpholin-4-yl)-benzo(h)chromen-4-one,2(Morpholin4yl)benzo(h)chromen4one,2-morphol
ino-4H-benzo(h)chromen-4-one,2morpholino4Hbenzo(h)chromen4one,2-morpholin-4-ylbenzo(h)chromen-4-one,2morpholin4ylbenzo(h)chromen4one,LY293646,2-(4-morpholinyl)-4H-naphtho(1,2(4morpholinyl)4Hnaphtho(1,
2-b)pyran-,2b)pyran,T2433,"EMD 260961",2828,260961}

> <pdid>
PD012539

> <targets>
{DNA-PK}

> <classes>
{}

> <pubchem_cids>
{9860529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    7.7919    1.5103    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   12.9995   -1.4792    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.8002    0.3802    0.0000 O   0  0
   16.8002   -1.1198    0.0000 S   0  0
   16.8002   -2.6198    0.0000 O   0  0
   15.5010   -1.8694    0.0000 O   0  0
   18.0995   -1.8694    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 17  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16854

> <plate>
PLATE 001

> <well>
P18

> <supplier_cmpd_name>
Hydroxychloroquine sulfate

> <ctcr_id>
2892

> <supplier_cmpd_id>
T0951

> <smiles>
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O[S](O)(=O)=O

> <pd_targets>
{CHRM1,CHRM4,TLR9,ACE2,TMEM97,CHRM5,ADRA2A,TLR7,LMNA,CHRM2,ADRA2B,CHRM3,SIGMAR1,REP,ADRA2C,KCNH2,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Toll-like and Il-1 receptors",Protease,"Voltage-gated ion channel","Smal
l molecule receptor (family A GPCR)","Metallo protease","Potassium channels","Monoamine receptor","Metallo protease MAE clan","Voltage-gated potassium channel","Acetylcholine receptor","Metallo protea
se M2 family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels","G protein-coupled receptors","Catalytic receptors","Peptidases and proteinases","Sigma receptors","Anti-infective targets","Voltage-gated ion
 channels","Acetylcholine receptors (muscarinic)","Pattern recognition receptors","MA: Metallo (M) Peptidases",Adrenoceptors,"Viral protein targets","Potassium channels","Toll-like receptor family","M
2: Angiotensin-converting  (ACE and ACE2)","Coronavirus (CoV) proteins","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,"Cell Cycle","Muscle contraction","Signaling by GPCR","Innate Immune System","Infectious disease",Mitotic,"Cardiac conduction","GPCR ligand binding","Tol
l-like Receptor Cascades","SARS-CoV Infections","M Phase","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 7/8 (TLR7/8) Cascade","SARS-CoV-1 Infection","Mito
tic Metaphase and Anaphase","Potential therapeutics for SARS","Amine ligand-binding receptors","MyD88 dependent cascade initiated on endosome","Attachment and Entry","Mitotic Anaphase","SARS-CoV-1 Gen
ome Replication and Transcription","Muscarinic acetylcholine receptors","TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation",Adrenoceptors,"Nuclear Envelope (NE) Reassembly",
"Replication of the SARS-CoV-1 genome","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ercoquin,"HYDROXYCHLOROQUINE SULFATE",747-36-4,747364,"Hydroxychloroquine sulphate","2-((4-((7-Chloroquinolin-4-yl)amino)pentyl)(ethyl)amino)ethanol sulfate","2((4((7Chloroquinolin4yl)amino)pentyl)(e
thyl)amino)ethanol sulfate",TCMDC-123987,TCMDC123987,"NSC 4375","Oxichlorochine Sulfate",C18H28ClN3O5S,Hydroxychlo,T0951,1503978,Prestw-1284,"Hydroxychloroquine sulfate"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial,"lupus suppressant"}

> <pubchem_cids>
{12947}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 Cl  0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
    6.5030    2.2508    0.0000 N   0  0
    7.8031    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16855

> <plate>
PLATE 001

> <well>
P19

> <supplier_cmpd_name>
Carmustine

> <ctcr_id>
4602

> <supplier_cmpd_id>
T3091

> <smiles>
ClCCNC(=O)N(CCCl)N=O

> <pd_targets>
{GSR,PMP22,KMT2A,MEN1,ABCB11,HTT,TSHR,ALDH1A1,BLM,RORC,NFO}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Transporter,"Membrane receptor","Transcription factor",Oxidoreductase,Reader,"Primary active transporter","Family A G protein-coupled receptor","N
uclear receptor",Hydrolase,Bromodomain,"ATP-binding cassette","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ABCB subfamily","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","G protein-coupled receptors","Nuclear hormone receptors","ABCB subfamily","Glycoprotein hormone rec
eptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,Disease,"DNA Repair","RNA Polymerase II Transcription","Nervous system development","Metabolism of lipids","Infectious disease","B
iological oxidations","DNA Double-Strand Break Repair","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Leishmania infection",
"Phase I - Functionalization of compounds","Homology Directed Repair","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Transcriptional Regulation by MECP2","Leishmania parasi
te growth and survival","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","TP53 Regulates Metabolic Genes","Synthe
sis of bile acids and bile salts","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","RUNX3
 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing 
and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Becenun,U68WG3173Y,MFCD00057706,carmustine,154-93-8,154938,"1,3-Bis(2-chloroethyl)-1-nitrosourea","1,3Bis(2chloroethyl)1nitrosourea",BCNU,Carmustin,Gliadel,Nitrumon,Carmubris,BiCNU,"Bi CNU",Carmustin
um,"Bischloroethyl nitrosourea",Bischlorethylnitrosurea,N,N'-BIS(2-CHLOROETHYL)-N-NITR,N'BIS(2CHLOROETHYL)NNITR,T3091,409962,1503110,"NSC 409962",Carmustine,CARMUSTINE}

> <pdid>
PD002792

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent","Alkylating agent"}

> <pubchem_cids>
{2578}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16856

> <plate>
PLATE 001

> <well>
P20

> <supplier_cmpd_name>
Fludarabine Phosphate

> <ctcr_id>
5380

> <supplier_cmpd_id>
T6501

> <smiles>
Nc1nc(F)nc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O

> <pd_targets>
{CA5A,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Lyase,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Reversible hydration of carbon dioxide"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{fludara,FAMP,"9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-","9HPurin6amine, 2fluoro9(5Ophosphono.beta.Darabinofuranosyl)","9H Purin 6 amine, 2 fluoro 9 (5 O phosphono .beta
. D arabinofuranosyl)",2-F-ara-AMP,2FaraAMP,2FaraAM,312887,"NSC 312887","Fludarabine phosphate"}

> <pdid>
PD000327

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{3368,118985277}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2636    2.2496    0.0000 O   0  0
   -2.5801   -0.0303    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    3.8749  -12.7567    0.0000 Cl  0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15  8  1  0
  7 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16857

> <plate>
PLATE 001

> <well>
P21

> <supplier_cmpd_name>
ML264

> <ctcr_id>
11640

> <supplier_cmpd_id>
T6894

> <smiles>
O=C(NCC(=O)N(C1CCS(=O)(=O)CC1)C)/C=C/c1cccc(Cl)c1

> <pd_targets>
{KLF5}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Transcriptional regulation of granulopoiesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML264,1550008-55-3,1550008553,ML-264,CID-51003603,CID51003603,MLS003874889,CHEMBL4462423,SCHEMBL15605936,SCHEMBL17045845,BCP17456,EX-A2341,EXA2341,NSC761184,s8196,ZINC198362743,CCG-268467,CCG268467,C
S-5628,CS5628,NSC-761184,BS-15241,BS15241,HY-19994,HY19994,"ML264, >=98 (HPLC)",SMR002531696,EC-000.2557,EC000.2557,SR-030000,SR030000,T6894}

> <pdid>
PD015893

> <targets>
{KLF5}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{51003603}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2494    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 12  1  0
 21 22  2  0
 22  8  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16858

> <plate>
PLATE 001

> <well>
P22

> <supplier_cmpd_name>
Fleroxacin

> <ctcr_id>
4795

> <supplier_cmpd_id>
T1294

> <smiles>
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O

> <pd_targets>
{KDM4E,TOP2A,GYRA,PARC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Isomerase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","DNA topoisomerases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{fleroxacin,79660-72-3,79660723,Megalone,Fleroxicin,Megalocin,Quinodis,Fleroxacino,Fleroxacinum,Fleroxacine,AM-833,AM833,FLRX,"Fleroxacin (Quinodis)","Ro 23-6240/000","Ro 236240/000",UNII-N804LDH51K,U
NIIN804LDH51K,Ro-236240,Ro236240,CHEBI:31810,N804LDH51K,NCGC00167558-01,NCGC0016755801,"Fleroxacine (French)",Fler,T1294,Prestw-1414,Fleroxacin}

> <pdid>
PD000090

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3357,40466912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 62  0  0  1  0            999 V2000
    6.9692    0.5880    0.0000 C   0  0
    5.6521   -0.1299    0.0000 O   0  0
    4.3700    0.6500    0.0000 C   0  0  1  0  0  0
    4.3700    2.3400    0.0000 C   0  0
    5.5900    3.1300    0.0000 C   0  0
    5.5900    4.7100    0.0000 O   0  0
    3.1600    4.7100    0.0000 C   0  0  1  0  0  0
    4.2207    3.6493    0.0000 C   0  0
    3.1600    3.1300    0.0000 O   0  0
    1.9400    2.3400    0.0000 C   0  0
    1.9400    0.6500    0.0000 C   0  0
    3.2536   -0.0742    0.0000 C   0  0
    0.7200   -0.1200    0.0000 C   0  0
    0.7172   -1.6200    0.0000 O   0  0
   -0.4900    0.6500    0.0000 C   0  0
   -1.7000   -0.1200    0.0000 C   0  0
   -1.6972   -1.6200    0.0000 O   0  0
   -2.9200    0.6500    0.0000 C   0  0
   -4.1300   -0.1200    0.0000 N   0  0
   -4.1300   -1.5800    0.0000 C   0  0
   -2.8122   -2.2966    0.0000 O   0  0
   -5.3500   -2.3700    0.0000 C   0  0
   -5.3500   -4.4000    0.0000 C   0  0
   -4.1300   -5.3100    0.0000 C   0  0
   -2.9200   -4.4000    0.0000 C   0  0
   -1.7000   -5.3100    0.0000 C   0  0  2  0  0  0
   -1.6970   -6.8100    0.0000 C   0  0
   -0.4900   -4.4000    0.0000 C   0  0  2  0  0  0
   -0.4900   -2.9000    0.0000 O   0  0
    0.7200   -5.3100    0.0000 C   0  0  1  0  0  0
    0.6178   -6.8065    0.0000 C   0  0
    1.9400   -4.6300    0.0000 C   0  0  1  0  0  0
    3.2333   -5.3898    0.0000 O   0  0
    1.9400   -2.6000    0.0000 C   0  0  1  0  0  0
    0.6010   -1.9239    0.0000 C   0  0
    3.1600   -1.7000    0.0000 C   0  0  2  0  0  0
    4.4905   -2.3967    0.0000 O   0  0
    4.5529   -3.8962    0.0000 C   0  0
    3.2860   -4.6992    0.0000 C   0  0
    5.8816   -4.5923    0.0000 O   0  0
    3.1600   -0.1200    0.0000 C   0  0  2  0  0  0
    1.8451    0.6018    0.0000 C   0  0
   -6.6678   -1.6534    0.0000 C   0  0
   -2.9200    2.3400    0.0000 C   0  0
   -4.1300    3.1300    0.0000 N   0  0
   -5.3500    2.3400    0.0000 C   0  0
   -6.5700    3.1300    0.0000 C   0  0
   -6.5700    4.7100    0.0000 C   0  0
   -7.8878    5.4266    0.0000 C   0  0
   -5.3500    5.5000    0.0000 C   0  0
   -4.1300    4.7100    0.0000 C   0  0
   -1.7000    4.7100    0.0000 N   0  0
   -1.7000    3.1300    0.0000 C   0  0
   -0.4900    2.3400    0.0000 C   0  0
    0.7200    3.1300    0.0000 C   0  0
    0.7200    4.7100    0.0000 C   0  0
   -0.3407    5.7707    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  6
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 45  1  0
 51 52  2  0
 52 53  1  0
 53 44  2  0
 53 54  1  0
 54 15  1  0
 54 55  2  0
 55 10  1  0
 55 56  1  0
 56  7  1  0
 56 57  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16859

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Rifaximin

> <ctcr_id>
477

> <supplier_cmpd_id>
T1154

> <smiles>
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c5n6ccc(C)cc6nc5c4c3C2=O

> <pd_targets>
{ALD,MAPK1,MAPT,THRB,GAA,FTL,NR1I2,ABCB11,ABCC3,ABCC2,ABCC4,RPOA,RPOB,RPOC,RPOZ}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein",Transporter,Kinase,"Nuclear receptor",Hydrolase,"Primary active transporter",Transferase,"Protein Kinase","Nuclear hormo
ne receptor subfamily 1","ATP-binding cassette","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group I","ABCB subfamily","ABCC subfami
ly","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","3.2.1.- Glycosidases","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A.
 Thyroid hormone receptors","1I. Vitamin D receptor-like receptors","ABCB subfamily","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Metabolism of proteins",Disease,"Vesicle-mediated transport",Metabolism,Hemostasis,"Innate Immune System","Transmission across Chemical Synapses","Post-translationa
l protein modification","Diseases of metabolism","Membrane Trafficking","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","Toll-like Re
ceptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Diseases of carbohydrate metabolism","trans-Golgi Network Vesicle Budding","Metabolism of steroids","ABC
 transporter disorders","Response to elevated platelet cytosolic Ca2+","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target pr
oteins","Glycogen storage diseases","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranulation","MyD88 cascade initiated on plasma 
membrane","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Glycogen storage disease type II (GAA)","Synthesis of bile acids and bile salts","Recycling of bile acids and
 salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"RNA synthesis inhibitor"}

> <synonyms>
{Rifaximin,SMR000466324,80621-81-4,MLS000759430,MLS001424186,MLS003882589,CHEMBL1467058,HMS2051D18,HMS2232N07,CCG-101048,MCULE-1303528930,NC00298,SBI-0206751.P001,SR-01000759340,SR-01000759340-4,SAM00
1246597,CPD000466324}

> <pdid>
PD002883

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72111}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.4120    4.6559    0.0000 C   0  0
   -6.5281    5.8688    0.0000 O   0  0
   -7.1357    7.2412    0.0000 C   0  0
   -6.2540    8.4547    0.0000 C   0  0
   -6.8641    9.8251    0.0000 C   0  0
   -8.3559    9.9819    0.0000 C   0  0
   -8.9691   11.3517    0.0000 C   0  0
  -10.4619   11.5065    0.0000 C   0  0
  -11.0751   12.8764    0.0000 C   0  0
  -12.5680   13.0312    0.0000 C   0  0
  -13.1812   14.4010    0.0000 N   0  0
  -14.6395   14.6930    0.0000 C   0  0
  -14.7962   16.1847    0.0000 C   0  0
  -13.4259   16.7948    0.0000 N   0  0
  -12.4222   15.6801    0.0000 N   0  0
   -9.2376    8.7684    0.0000 C   0  0
   -8.6275    7.3981    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 20 30  1  0
 30 31  2  0
 31 17  1  0
 14 32  1  0
 32 11  2  0
  8 33  1  0
 33 34  2  0
 34  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16860

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Mubritinib

> <ctcr_id>
7188

> <supplier_cmpd_id>
T6124

> <smiles>
FC(F)(F)c1ccc(\C=C\c2occ(COc3ccc(CCCCn4ccnn4)cc3)n2)cc1

> <pd_targets>
{ERBB2,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Signaling by GPCR","Axon guidance","GPCR downstream signalling","Semaphorin interactions","G alpha (q) signalling events","
Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{Mubritinib,366017-09-6,366017096,"Mubritinib (TAK 165)","TAK 165",TAK-165,TAK165,UNII-V734AZP9BR,UNIIV734AZP9BR,V734AZP9BR,C25H23F3N4O2,"Mubritinib (USAN/INN)","Mubritinib (USAN:INN)","Mubritinib; TA
K-165","Mubritinib; TAK165","Mubritinib - TAK 165","Mubritinib  TAK 165",SCHEMBL94943,cc-594,cc594,MLS00601,T6124,SY-Mubritinib,S2216,"Mubritinib   (TAK-165)"}

> <pdid>
PD010822

> <targets>
{HER2,EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{6444692}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -0.0034   -2.0001    0.0000 C   0  0
   -0.0049   -3.0001    0.0000 C   0  0  2  0  0  0
    1.2941   -3.7520    0.0000 N   0  0
    2.5951   -3.0038    0.0000 P   0  0
    2.5930   -4.5038    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8940   -3.7557    0.0000 O   0  0
    5.1951   -3.0075    0.0000 C   0  0
    6.4940   -3.7594    0.0000 C   0  0  1  0  0  0
    6.6272   -5.2407    0.0000 O   0  0
    8.0934   -5.5572    0.0000 C   0  0  1  0  0  0
    8.6995   -6.9301    0.0000 N   0  0
    7.7207   -8.0690    0.0000 C   0  0
    8.2215   -9.4829    0.0000 C   0  0
    9.6964   -9.7562    0.0000 C   0  0
   10.1972  -11.1701    0.0000 N   0  0
   10.6705   -8.6155    0.0000 N   0  0
   10.1697   -7.2016    0.0000 C   0  0
   11.1434   -6.0606    0.0000 O   0  0
    8.8475   -4.2605    0.0000 C   0  0
    9.7070   -5.4898    0.0000 F   0  0
    9.4416   -2.8832    0.0000 F   0  0
    7.8474   -3.1426    0.0000 C   0  0  2  0  0  0
    8.1551   -1.6745    0.0000 O   0  0
   -1.3059   -3.7483    0.0000 C   0  0
   -1.3080   -5.2483    0.0000 O   0  0
   -2.6048   -2.9964    0.0000 O   0  0
   -3.9059   -3.7446    0.0000 C   0  0
   -5.2048   -2.9927    0.0000 C   0  0
   -6.5063   -3.7386    0.0000 C   0  0
   -7.8029   -2.9845    0.0000 C   0  0
   -7.7982   -1.4845    0.0000 C   0  0
   -6.4968   -0.7386    0.0000 C   0  0
   -5.2002   -1.4927    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 15  1  0
 29 30  1  1
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16861

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Acelarin

> <ctcr_id>
11660

> <supplier_cmpd_id>
T4060

> <smiles>
C[C@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{acelarin,840506-29-8,840506298,NUC-1031,NUC1031,UNII-XCL1K2T28K,UNIIXCL1K2T28K,XCL1K2T28K,CPF-31,CPF31,"Fosgemcitabine palabenamide, p(rs)-","Fosgemcitabine palabenamide, p(rs)","Acelarin (NUC-1031)"
,"Acelarin (NUC1031)",AcelarinNUC1031,CHEMBL3126004,SCHEMBL16769342,AMY38903,EX-A4416,EXA4416,s9649,CS-6147,CS6147,DB15057,SB16795,HY-100885,HY100885,"UNII-XCL1K2T28K c","UNIIXCL1K2T28K c",T4060,Acela
rin}

> <pdid>
PD048105

> <targets>
{DNA synthesis,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11169170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -5.1934    1.4949    0.0000 Cl  0  0
   -6.5002    3.7404    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -4.9026    7.4624    0.0000 O   0  0
   -3.4113    7.6244    0.0000 C   0  0
   -2.7965    6.2562    0.0000 O   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 22  1  0
 31 27  2  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 19  1  0
 35 36  2  0
 36  9  1  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16862

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Saracatinib

> <ctcr_id>
1479

> <supplier_cmpd_id>
T6078

> <smiles>
CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1

> <pd_targets>
{SRC,KDR,CSK,YES1,LCK,KIT,ABL1,PKMYT1,EGFR,CDK2,PDGFRA,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kin
ase VEGFR family","Tyrosine protein kinase Csk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Other protein kinase WEE family","Tyrosine protein kinase EGFR famil
y","CMGC protein kinase CDK family","STE protein kinase STE7 family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Cyclin-dependent kinas
e (CDK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","WEE family","CDK1 subfamily","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor 
family","Csk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers
","Infectious disease",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Signaling by NTRKs","Signaling by VEGF","Oncogenic MAPK signaling","Leishmania infection","HIV Infection","Signali
ng by KIT in disease","Mitotic G2-G2/M phases","GPCR downstream signalling","Generic Transcription Pathway","Signaling by PDGFR in disease","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Signalin
g by RAS mutants","Leishmania parasite growth and survival","Host Interactions of HIV factors","Drug resistance of KIT mutants","Parasite infection","G2/M Transition","G alpha (q) signalling events","
Transcriptional Regulation by TP53","Drug resistance of PDGFR mutants","Signalling to ERKs","VEGFR2 mediated cell proliferation","Signaling downstream of RAS mutants","Anti-inflammatory response favou
ring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Cyclin A/B1/B2 associated events during
 G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Nef-mediates
 down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Regulation of TP53 Expression and Degradation","p3
8MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation"}

> <broad_targets>
{ABL1,LCK,SRC,YES1}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{Saracatinib,379231-04-6,379231046,"Saracatinib (AZD0530)",AZD0530,AZD-0530,"AZD 0530",UNII-9KD24QGH76,UNII9KD24QGH76,"SARACATINIB, FREE BASE",9KD24QGH76,CHEMBL217092,H8H,nchembio866-comp19,nchembio86
6comp19,"Saracatinib (USAN:INN)",2h8h,"Saracatinib,AZD0530","Saracatinib (USAN",T6078,S1006,saracatinib,AZD0530(Saracatinib),SARACATINIB}

> <pdid>
PD003218

> <targets>
{Src-bcr-Abl,"SRC/ABL Inhibitors",ABL,SRC,Autophagy,Src}

> <classes>
{Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10302451}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.1651   -1.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 C   0  0
    2.5977    1.5022    0.0000 N   0  0
    2.5952    3.0030    0.0000 C   0  0
    1.2947    3.7520    0.0000 C   0  0
    0.4293    3.2509    0.0000 O   0  0
    1.2922    5.2529    0.0000 N   0  0
   -0.0084    6.0019    0.0000 C   0  0
   -0.0131    7.5019    0.0000 C   0  0
   -1.3144    8.2479    0.0000 C   0  0
   -2.6111    7.4940    0.0000 C   0  0
   -2.6065    5.9940    0.0000 C   0  0
   -1.3052    5.2480    0.0000 C   0  0
   -3.9131    8.2403    0.0000 C   0  0
   -4.0579    9.7206    0.0000 N   0  0
   -5.5266   10.0256    0.0000 O   0  0
   -6.2705    8.7231    0.0000 C   0  0
   -5.2616    7.6130    0.0000 N   0  0
    3.8982    0.7531    0.0000 C   0  0
    5.1963    1.5048    0.0000 O   0  0
    3.9008   -0.7477    0.0000 C   0  0
    5.1995   -1.4983    0.0000 C   0  0
    5.1990   -2.9983    0.0000 C   0  0
    3.8996   -3.7478    0.0000 S   0  0
    5.2158   -4.4674    0.0000 O   0  0
    2.5831   -4.4666    0.0000 O   0  0
    2.6009   -2.9974    0.0000 C   0  0
    2.6014   -1.4974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16863

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Amenamevir

> <ctcr_id>
11275

> <supplier_cmpd_id>
T4226

> <smiles>
Cc1c(c(ccc1)C)N(CC(=O)Nc1ccc(cc1)c1nocn1)C(=O)C1CCS(=O)(=O)CC1

> <pd_targets>
{HELI}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"helicase primase inhibitor"}

> <synonyms>
{Amenamevir,841301-32-4,841301324,"ASP 2151",ASP2151,UNII-94X46KW4AE,UNII94X46KW4AE,ASP-2151,94X46KW4AE,"Amenamevir (INN)","Amenalief (TN)","Amenamevir (JAN/INN)",SCHEMBL2238614,CHEMBL4297592,BCP29135
,EX-A1700,EXA1700,s5552,CCG-269570,CCG269570,CS-8093,CS8093,DB11701,SB19732,AK688795,BS-17608,BS17608,H,T4226}

> <pdid>
PD059017

> <targets>
{helicase-primase,HSV}

> <classes>
{DNA Damage/DNA Repair,Anti-infection}

> <pubchem_cids>
{11397521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -7.8061   -5.9891    0.0000 O   0  0
   -7.8091   -7.4899    0.0000 C   0  0
   -9.1082   -8.2400    0.0000 C   0  0
   -9.1082   -9.7400    0.0000 C   0  0
   -7.8091  -10.4900    0.0000 C   0  0
   -7.8091  -11.9900    0.0000 C   0  0
   -6.5101   -9.7400    0.0000 N   0  0
   -6.5101   -8.2400    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -7.7966   -2.9860    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 22 31  1  0
 31 32  1  0
 31 33  2  0
 33 19  1  0
 17 34  1  0
 34 13  1  0
 34 35  2  0
 35 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16864

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
CP-724714

> <ctcr_id>
7098

> <supplier_cmpd_id>
T4014

> <smiles>
COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1

> <pd_targets>
{ERBB2,EGFR,MKNK2,CDK8,TUBA1A,CDK19}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase EGFR family","CAMK protein kinase MAPKAP
K family","CMGC protein kinase CDK family","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK
3,"CLK families","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","MKN subfamily","CDK8 subfamily","Type
 I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Cell Cycle",Metabolism,"Nervous system development","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second m
essengers",Mitotic,"Metabolism of lipids","Axon guidance","GPCR downstream signalling","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M phases","Regulation of lipid metabolism by PPARalpha","Semaphori
n interactions","G alpha (q) signalling events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G2/M Transition","PPARA activates gene expression","Sema4D in semaphorin signaling","Gastrin-CRE
B signalling pathway via PKC and MAPK","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation 
by Gastrin","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{ERBB2}

> <broad_moa>
{"EGFR inhibitor","protein tyrosine kinase inhibitor"}

> <synonyms>
{CP-724714,CP724714,383432-38-0,383432380,"CP 724714","CP-724,714","CP724,714",UNII-I05QZ0S4V3,UNIII05QZ0S4V3,CHEMBL483321,I05QZ0S4V3,845680-17-3,845680173,C27H27N5O3,SCHEMBL95109,cc-593,cc593,MLS0060
11185,GTPL7883,SCHEMBL4617807,BDBM31340,CHEBI:91331,cid_9874913,cid9874913,cid-9874913,"cid 9874913",SYN1033,CHEBI:167658,BCPP000275,BCP0184,T4014,S1167}

> <pdid>
PD003239

> <targets>
{HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{9874913}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16865

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Enoxacin Sesquihydrate

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16866

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Lapatinib ditosylate monohydrate

> <ctcr_id>
2541

> <supplier_cmpd_id>
T0078L

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16867

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Temozolomide

> <ctcr_id>
5602

> <supplier_cmpd_id>
T1178

> <smiles>
CN1N=Nc2n(cnc2C(N)=O)C1=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MGMT}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{temozolomide,85622-93-1,85622931,Methazolastone,Temodal,Temodar,Temozolamide,"3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide","3methyl4oxo3,4dihydroimidazo(5,1d)(1,2,3,5)tet
razine8carboxamide","Temozolomidum (Latin)","Sch 52365","Temozolodida (Spanish)",Temozolomidum,"CCRG 81045",CCRG-81045,CCRG81045,T1178,362856,S1237,SAM001246636,Prestw-1183,"NSC 362856",Temozolomide,C
PD000466338}

> <pdid>
PD001314

> <targets>
{Apoptosis,Autophagy,DNA Alkylator/Crosslinker}

> <classes>
{Alkylating agent,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5394}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -1.3124    8.2450    0.0000 Cl  0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 O   0  0
   -2.6531   -3.1237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 27  1  0
 27 28  2  0
 28 10  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16868

> <plate>
PLATE 002

> <well>
A12

> <supplier_cmpd_name>
Afatinib

> <ctcr_id>
1768

> <supplier_cmpd_id>
T2303

> <smiles>
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4

> <pd_targets>
{PHKG1,PHKG2,MAPK14,MAP2K5,TXK,EPHA6,BLK,MAPK9,DYRK2,EPHB6,ABL1,EGFR,ERBB2,STK10,FLT3,MET,AXL,CSNK1E,ERBB3,MAPK10,HIPK4,ERBB4,SLK,RPS6KA6,STK17A,GAK,SBK1,FRK,HCK,CIT,DYRK1A,DYRK1B,SRC,LCK,MKNK2,MKNK1,
IRAK1,RIPK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","AGC prot
ein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","STE protein kinase STE7 family","Tyrosine protein kinase T
ec family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","STE p
rotein kinase STE20 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","AGC protein kinase RSK fam
ily","CAMK protein kinase DAPK family","Other protein kinase NAK family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","CAMK protein kinase MAPKAPK family","TKL protein kinase IR
AK family","TKL protein kinase RIPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase SLK subfamily","CMGC prote
in kinase HIPK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases
)","STE7 family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Casein kinase 1 (CK1) family","RSK family","Death-associated kinas
e (DAPK) family","Other protein kinases","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","JNK subfamily","Dyrk2 subfamily","SLK subfamily","HIPK subfamily","RSK subfamily","Numb-associated kinase (NAK) family","NKF1 family","Other DMPK family kinases","Dyrk1 subfami
ly","MKN subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","Tec family","Type XIII RTKs: Ephrin receptor family","Src family","Abl
 family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTK
s: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Developmental Biology","Gene expression (Transcription)",Disease,"Cell Cycle","Neuronal System","Vesicle-mediated transport","Metabolism of carbohydr
ates","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular sig
naling by second messengers","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho GTPases","Glycogen metabolism","Toll-like Receptor Cascades","Signaling by NTRKs","Fc epsi
lon receptor (FCERI) signaling","Axon guidance","Generic Transcription Pathway","Leishmania infection","GPCR downstream signalling","Neutrophil degranulation","Signaling by Insulin receptor","Signalin
g by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","HIV Infection","RHO GTPase E
ffectors","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","FCERI mediated Ca+2 mobili
zation","EPH-Ephrin signaling","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","Semaphorin interactions","Insulin recept
or signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesi
s","PTEN Regulation","Host Interactions of HIV factors","RHO GTPases activate CIT","G0 and Early G1","Signaling by FGFR4","MyD88 cascade initiated on plasma membrane","Signalling to ERK5","EPHA-mediat
ed growth cone collapse","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","Leishmania phagocytosis","Gastrin-CREB sign
alling pathway via PKC and MAPK","Sema4D in semaphorin signaling","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation even
ts","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Negative regulation of FGFR4 signaling","MAP kinase activation","R
egulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Sema4D med
iated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","Nef and signal transduction","Signalling to RAS","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry 
regulation of FGF signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","RSK activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activat
ed TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{SCHEMBL185621,ANW-73780,ANW73780,ANW-74863,ANW74863,NCGC00185000-02,NCGC0018500002,NCGC00185000-03,NCGC0018500003,Q27166502,T2303,Afatinib,BIBW2992}

> <pdid>
PD003240

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{57519523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 72 75  0  0  0  0            999 V2000
    6.7266    5.4850    0.0000 C   0  0
    5.2505    5.7518    0.0000 C   0  0
    4.2802    4.6068    0.0000 C   0  0
    2.8012    4.3567    0.0000 C   0  0
    2.2785    2.9498    0.0000 C   0  0
    0.7995    2.6996    0.0000 C   0  0
    0.2768    1.2927    0.0000 C   0  0
    1.2331    0.1360    0.0000 C   0  0
    0.7104   -1.2708    0.0000 C   0  0
    1.6668   -2.4276    0.0000 C   0  0
    3.1457   -2.1774    0.0000 C   0  0
    4.1021   -3.3341    0.0000 C   0  0
    3.5790   -4.7399    0.0000 O   0  0
    5.5810   -3.0839    0.0000 O   0  0
    6.1037   -1.6770    0.0000 C   0  0
    7.5827   -1.4269    0.0000 C   0  0
    8.1054   -0.0200    0.0000 C   0  0
    7.1491    1.1367    0.0000 C   0  0
    7.6718    2.5436    0.0000 C   0  0
    6.7155    3.7003    0.0000 C   0  0
    5.2365    3.4501    0.0000 C   0  0
    6.1908    2.2918    0.0000 O   0  0
    7.6712    2.5381    0.0000 C   0  0
    8.6489    3.6757    0.0000 C   0  0
   10.1230    3.3980    0.0000 C   0  0
   10.6194    1.9825    0.0000 C   0  0
    9.6419    0.8448    0.0000 C   0  0
    8.1678    1.1226    0.0000 O   0  0
   11.1221    0.6019    0.0000 C   0  0
    8.6379   -0.2696    0.0000 C   0  0
   11.9119    1.2196    0.0000 O   0  0
   13.2193    1.9566    0.0000 C   0  0
   13.2343    3.4565    0.0000 O   0  0
   14.5118    1.1937    0.0000 C   0  0
   15.8184    1.9303    0.0000 C   0  0
   14.4968   -0.3063    0.0000 C   0  0
   11.1005    4.5357    0.0000 O   0  0
    8.1525    5.0912    0.0000 O   0  0
    7.2385    5.1061    0.0000 C   0  0
    5.6701    0.8865    0.0000 C   0  0
    4.8108   -0.9149    0.0000 C   0  0
    3.5053   -1.6536    0.0000 C   0  0
    4.8234    0.5850    0.0000 O   0  0
    2.1867   -1.0229    0.0000 C   0  0
    0.7073   -1.2754    0.0000 O   0  0
    0.1852   -2.6825    0.0000 C   0  0
    0.6866   -4.0962    0.0000 C   0  0
   -0.2870   -5.2373    0.0000 C   0  0
   -1.7620   -4.9647    0.0000 C   0  0
   -2.2635   -3.5510    0.0000 C   0  0
   -1.2899   -2.4099    0.0000 O   0  0
   -3.7385   -3.2784    0.0000 C   0  0
   -2.7385   -6.1044    0.0000 O   0  0
   -4.0310   -5.3415    0.0000 C   0  0
   -4.0160   -3.8416    0.0000 O   0  0
   -5.3384   -6.0785    0.0000 C   0  0
   -6.6313   -5.3179    0.0000 C   0  0
   -7.9364   -6.0572    0.0000 C   0  0
   -7.9488   -7.5571    0.0000 C   0  0
   -6.6560   -8.3178    0.0000 C   0  0
   -5.3508   -7.5786    0.0000 C   0  0
   -4.0580   -8.3393    0.0000 O   0  0
   -6.6684   -9.8178    0.0000 Cl  0  0
   -9.2540   -8.2964    0.0000 O   0  0
   -9.2292   -5.2965    0.0000 Cl  0  0
   -6.6220   -3.8171    0.0000 C   0  0
   -7.9159   -3.0583    0.0000 C   0  0
    0.2144   -6.6510    0.0000 O   0  0
    2.1618   -4.3721    0.0000 O   0  0
    2.6612   -5.7865    0.0000 C   0  0
   -0.1568    3.8552    0.0000 O   0  0
    3.2348    1.7942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  0
 24 38  1  0
 20 39  1  0
 18 40  1  0
 15 41  1  0
 41 42  1  0
 41 43  1  0
 11 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  2  3
 61 56  1  0
 61 62  1  0
 60 63  1  0
 59 64  1  0
 58 65  1  0
 57 66  1  0
 66 67  1  0
 48 68  1  0
 47 69  1  0
 69 70  1  0
  6 71  1  0
  5 72  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16869

> <plate>
PLATE 002

> <well>
A13

> <supplier_cmpd_name>
Fidaxomicin

> <ctcr_id>
7865

> <supplier_cmpd_id>
T6194

> <smiles>
CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C

> <pd_targets>
{RPOA,RPOB,RPOC,RPOZ,SIGA1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Fidaxomicin,873857-62-6,873857626,"873857 62 6",AK402701,DA-33628,DA33628,"DA 33628",S4227}

> <pdid>
PD012451

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{151383}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19  8  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16870

> <plate>
PLATE 002

> <well>
A14

> <supplier_cmpd_name>
Genistein

> <ctcr_id>
2985

> <supplier_cmpd_id>
T1737

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{ALDH1A1,TSHR,SMN1,PMP22,MAPT,CYP2C19,ALOX15,AKR1B1,SLC2A1,MAOA,ESR2,XDH,PYK,MAPK1,NPC1,ESR1,MAL32,EGFR,ABL1,MGAM,ADORA2A,ADORA1,ESRRA,PTGS1,HPGD,TP53,CYP1A2,HSD17B3,HSD17B2,POL,MAOB,MAPK14,DPP3,SRC,N
A,ESRRB,LMNA,SYK,CYP3A4,AOX1,PFMRK,AR,CFTR,ABCB1,KMT2A,MEN1,RAB9A,HIF1A,LEF,THPO,PSMB5,ODC1,DAPK1,NANH,FABZ,TDP1,SHBG,DPP4,FTL,PKM,PRKCA,POLB,RORC,SLCO1B1,DNMT1,CACNA1C,NR1H2,CYP19A1,ABCG2,SLC2A4,NR1H
3,HTR2A,SLC6A3,SLCO1B3,BMX,HSD17B1,HTR2C,TBXAS1,STAT3,FYN,TRPC5,ESRRG}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Other cytosolic protein",Transporter,"Transcription factor","Other nuclear protein","Ion channel","Secreted protein",Oxidored
uctase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450",Protease,"Electrochemical transporter","Nuclear receptor",Transferase,Kinase,Hydrolase,"Other ion channel","Primary active transpo
rter",Lyase,Writer,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Cysteine protease","SLC superfamily of solute car
riers","Nuclear hormone receptor subfamily 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Chloride channel","AT
P-binding cassette",Bromodomain,"Threonine protease","Serine protease","Nuclear hormone receptor subfamily 1","DNA methyltransferase","Voltage-gated calcium channel","Cytochrome P450 family 19","Cytoc
hrome P450 family 5","Transient receptor potential channel","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2C","Cysteine protease CA clan","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase group","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group B
","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cystic fibrosis transmembrane conductance regulator","ABCB subfami
ly","Threonine protease PBT clan","CAMK protein kinase group","Serine protease SC clan","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion tr
ansporting polypeptides","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 19A","ABCG subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 
family 5A","Cytochrome P450 2C19","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A
 member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 1A1","Metallo protea
se M49 family","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group B member 2","Tyrosine protein kinase Syk family","Cytochrome P450 3A4","CMGC protein kinase CDK family",
"Nuclear hormone receptor subfamily 3 group C member 4","Metallo protease M34 family","Threonine protease T1A subfamily","CAMK protein kinase DAPK family","Serine protease S9B subfamily","AGC protein 
kinase PKC family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group H member 3","Cytochrome P450 19A1","Serotonin receptor","Tyrosine protein kinase 
Tec family","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 3 group B member 3","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1.-.-.- Oxidoreductases","SLC superfamily of solute carrie
rs","Catecholamine turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","3.2.1.- Glycosidases","Peptidases and proteinases","Other ion channels","ATP-binding cassette tra
nsporter family","Carboxylases and decarboxylases","2.7.1.40 Pyruvate kinases","2.1.1.- Methyltransferases","Voltage-gated ion channels","Transcription factors","Glycoprotein hormone receptors","CYP2 
family: drug metabolising subset",Lipoxygenases,"SLC2 family of hexose and sugar alcohol transporters","Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type chole
sterol transporters","Receptor kinases","Adenosine receptors","3B. Estrogen-related receptors",Cyclooxygenase,"Prostaglandin synthases","CYP1 family","MA: Metallo (M) Peptidases","CYP3 family","Chlori
de channels","ABCB subfamily","PB: Threonine (T) Peptidases",Decarboxylases,"CAMK: Calcium/calmodulin-dependent protein kinases","SC: Serine (S) Peptidases","AGC: Containing PKA",PKG,"PKC families","1
F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","1H. Liver X receptor-like receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 fam
ilies","ABCG subfamily","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","STAT transcription factors","Transient Receptor Potential channels","C
lass I transporters","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","3C. 3-Ketosteroid receptors",CFTR,"T1: Proteasome
","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase C (PKC) family","Monoamine transporter subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","p38 subfamily","Delta subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Syk family","Tec family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Developmental Biology","Neuronal System","Signal Transduction","Immune System","Transport of small molecules","Gene expression (Transcription)","Digestion and 
absorption","Cell Cycle",Autophagy,"Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","DNA Repair","Metabolism of proteins","Vesicle-mediated transport","Biological oxidations
","Infectious disease","Metabolism of non-coding RNA","Nervous system development","Transmission across Chemical Synapses","Metabolism of lipids","Disorders of transmembrane transporters","Intracellul
ar signaling by second messengers","Metabolism of nucleotides","Innate Immune System","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Transcription","Signaling by GPCR",Dig
estion,"Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of vitamins and cofactors",Macroautophagy,"Abacavir transport and metabolism","Signaling by Rho GTPases","C
ellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives",Apoptosis,"DNA Double-Strand Break Repair","Peptide hormone metabolism","Memb
rane Trafficking","Metabolism of carbohydrates","Base Excision Repair","Post-translational protein modification","SLC-mediated transmembrane transport","Diseases of signal transduction by growth facto
r receptors and second messengers","Phase I - Functionalization of compounds","Leishmania infection","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter
 receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SLC transporter disorders","PIP3 activates AKT signaling","Nucleo
base catabolism","Toll-like Receptor Cascades","Plasma lipoprotein clearance","Generic Transcription Pathway","GPCR downstream signalling","Digestion of dietary carbohydrate","GPCR ligand binding","Fa
tty acid metabolism","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Influenza Infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Selective autophagy","Abacavir transmembra
ne transport","Rho GTPase cycle","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Regulation of mitotic cell cycle","Metabolism of polya
mines","Caspase activation via extrinsic apoptotic signalling pathway","Nonhomologous End-Joining (NHEJ)","Incretin synthesis",secretion,"and inactivation","trans-Golgi Network Vesicle Budding","Gluco
se metabolism","Resolution of Abasic Sites (AP sites)",SUMOylation,"Axon guidance","Cellular hexose transport","Phospholipid metabolism","Signaling by FGFR in disease","HIV Infection","Ethanol oxidati
on","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Metabolism of st
eroid hormones","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Amine Oxidase reactions","Negative regulation of the PI3K/AKT network","Purine catabolism","Toll Like Receptor 5 (TLR5
) Cascade","LDL clearance","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Parasite infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Arac
hidonic acid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Fatty acyl-CoA biosynthesis","Signaling by NTRK1 (TRKA)","Virus Assembly and Release","Nuclear R
eceptor transcription pathway","Mitotic Metaphase and Anaphase","Vitamins B6 activation to pyridoxal phosphate",Aggrephagy,"RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Uptake and function of anthrax toxins","APC/C-mediated degradation of cell cycle proteins","Regulation of ornithine decarboxylase (ODC)","Caspase activation via Dependence Recepto
rs in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Golgi Associated Vesicle Biogenesis",Glycolysis,"G alpha (i) signalling events","Resolution of AP sites vi
a the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite 
out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","PI Metabolism","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Netrin-1 signaling","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Biogenic amines are oxidatively deamina
ted to aldehydes by MAOA and MAOB",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CRE
B signalling pathway via PKC and MAPK","Leishmania phagocytosis","Nucleotide-like (purinergic) receptors","Regulation of RUNX2 expression and activity","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of very long-chain fatty acyl-CoAs","Estrogen biosynthesis","Signalling to ERKs","Assembly of Viral Comp
onents at the Budding Site","Mitotic Anaphase","Biosynthesis of maresins","RUNX2 regulates bone development","RHOBTB3 ATPase cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic
 proteins","Visual phototransduction","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","SUMOylation of DNA meth
ylation proteins","NCAM1 interactions","SUMOylation of intracellular receptors","Endogenous sterols","Amine ligand-binding receptors","Synthesis of PIPs at the plasma membrane",Eicosanoids,"FGFR1 muta
nt receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Role of second messengers in netrin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","Act
ivation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytos
is","Adenosine P1 receptors","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Signalling to RAS","Transport of HA trimer","NA tetramer and M2 tetramer from th
e endoplasmic reticulum to the Golgi Apparatus","Nuclear Envelope (NE) Reassembly","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","AP
C/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Serotonin receptors","The canonical retinoid cycle in rods (twilight vision)","Signaling by cytosolic FGFR1 fusion 
mutants","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Initiation of Nuclear Envelope (NE) Re
formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK t
argets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CFTR,ESR1,ESR2,ESRRA,ESRRB,ESRRG,NCOA1,NCOA2,PPARG,PTK2B,TOP2A,TRPC5}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{genistein,446-72-0,446720,Prunetol,"4',5,7-Trihydroxyisoflavone","4',5,7Trihydroxyisoflavone",Genisterin,Genisteol,Sophoricol,"5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one","5,7dihydroxy3(4hydr
oxyphenyl)4Hchromen4one","5,7,4'-Trihydroxyisoflavone","5,7,4'Trihydroxyisoflavone",Bonistein,"Differenol A",5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one,7dihydroxy3(4hydroxyphenyl)chromen4one,T1737
,NSC36586,1110,210296,EI-147,"NSC 36586",Genistein,GENISTEIN}

> <pdid>
PD002146

> <targets>
{EGFR,"Tyrosine Kinases",Apoptosis,Autophagy,"Endogenous Metabolite"}

> <classes>
{Apoptosis,Autophagy,JAK/STAT Signaling,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 26  1  0
 26 27  2  0
 27  9  1  0
 27 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16871

> <plate>
PLATE 002

> <well>
A15

> <supplier_cmpd_name>
BMH-21

> <ctcr_id>
11590

> <supplier_cmpd_id>
T1767

> <smiles>
CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12

> <pd_targets>
{POLR1A}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","Epigenetic regulation of gene expression","Negative epigenetic regulation of rRNA expression","NoRC negatively regulates rRNA expression"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MH2,bmh-21,bmh21,896705-16-1,896705161,"BMH 21",BMH21,CHEMBL3289398,SCHEMBL13248367,DTXSID10393157,EX-A527,EXA527,BCP13273,ZINC2957471,2274AH,BDBM50019324,MFCD27225377,NSC751342,s7718,AKOS005021577,C
CG-268163,CCG268163,CS-3557,CS3557,NSC-751342,NCGC00386424-05,NCGC0038642405,AC-33064,AC33064,AK341036,AS-55835,AS55835,BMH,T1767,BMH-21}

> <pdid>
PD012845

> <targets>
{"RNA polymerase I"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3508054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    1.3167   -8.2533    0.0000 O   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5031   -5.2349    0.0000 C   0  0
    7.8052   -5.9796    0.0000 F   0  0
    6.4975   -3.7349    0.0000 F   0  0
    7.7992   -4.4798    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16872

> <plate>
PLATE 002

> <well>
A16

> <supplier_cmpd_name>
NS1643

> <ctcr_id>
11470

> <supplier_cmpd_id>
T3192

> <smiles>
c1c(ccc(c1NC(=O)Nc1c(O)ccc(c1)C(F)(F)F)O)C(F)(F)F

> <pd_targets>
{KCNMA1,RORC,KCNH2,KMT2A,MEN1,KCNH6,KCNH7}

> <pathway_gtopdb>
{"Ion channel","Transcription factor","Epigenetic regulator","Voltage-gated ion channel","Nuclear receptor",Reader,"Potassium channels","Nuclear hormone receptor subfamily 1",Bromodomain,"Calcium-acti
vated potassium channel","Nuclear hormone receptor subfamily 1 group F","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Nuclear hormone receptors","Potassium channels","1F. Retinoic acid-related orphans","Calcium- and sodium-activated potassium channels","Voltage-
gated potassium channels"}

> <pathway_reactome>
{Hemostasis,"Gene expression (Transcription)","Muscle contraction","Neuronal System","Platelet homeostasis","RNA Polymerase II Transcription","Cardiac conduction","Potassium Channels","Nitric oxide st
imulates guanylate cyclase","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Voltage gated Potassium channels","cGMP effects","Transcriptional regulation by RUNX3","RUNX3 Regulates Im
mune Response and Cell Migration"}

> <broad_targets>
{KCNH2,KCNH6,KCNMA1}

> <broad_moa>
{"voltage-gated potassium channel activator"}

> <synonyms>
{448895-37-2,448895372,NS1643,"1,3-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea","1,3Bis(2hydroxy5(trifluoromethyl)phenyl)urea",NS-1643,"NS 1643",UNII-0I579CNG0I,UNII0I579CNG0I,"1,3-bis(2-hydroxy-5-(t
rifluoromethyl)phenyl)urea","1,3bis(2hydroxy5(trifluoromethyl)phenyl)urea",0I579CNG0I,"N,N'-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea","N,N'Bis(2hydroxy5(trifluoromethyl)phenyl)urea",MFCD08705418,1
,3-Bis(2-hydrox,3Bis(2hydrox,T3192}

> <pdid>
PD038637

> <targets>
{hERG}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{10177784}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 N   0  3
   -5.1932    3.0130    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 16  1  0
M  CHG  4   1  -1   2   1  14   1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16873

> <plate>
PLATE 002

> <well>
A17

> <supplier_cmpd_name>
NSC228155

> <ctcr_id>
2950

> <supplier_cmpd_id>
T6908

> <smiles>
[O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c3nonc13

> <pd_targets>
{RGS7,RECQL,TGR,HTT,RORC,RGS19,MAPT,ALDOA,ALD,BLM,NSD2,REP,GLMU,DNAB,CYSH,GAPDH,ALDH1A1,L3MBTL1,NPSR1,IDO1,RGS16,RGS4,RECA,PYK,FFP,HSP90AA1,CASP6,RGS8,TLR9,KMT2A,MEN1,MAPK1,POLB,BLA(TEM-2)}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Other cytosolic protein","Epigenetic regulator","Membrane receptor","Nuclear receptor",Lyase,Writer,Transferase,Oxidoreductase,Reader,"Family A G
 protein-coupled receptor",Protease,"Toll-like and Il-1 receptors",Kinase,Hydrolase,"Nuclear hormone receptor subfamily 1","Protein methyltransferase","Methyl-lysine/arginine binding protein","Peptide
 receptor (family A GPCR)","Cysteine protease",Bromodomain,"Protein Kinase","Nuclear hormone receptor subfamily 1 group F","SET domain","MBT domain","Short peptide receptor (family A GPCR)","Cysteine 
protease CD clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cysteine protease C14 family","CMGC protein kinase MAPK family","CMGC pro
tein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Regulators of G protein Signaling (RGS) proteins","Nuclear hormone receptors","Anti-infective targets","G protein-coupled receptors","1.13.11.- Dioxygenases
","Heat shock proteins","Peptidases and proteinases","Catalytic receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","R7 family","1F. Retinoic acid-related orphans","RZ family","Viral prote
in targets","Neuropeptide S receptor","R4 family","CD: Cysteine (C) Peptidases","Pattern recognition receptors","2.1.1.43 Histone methyltransferases (HMTs)","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Coronavirus (CoV) proteins","C14: Caspase","Toll-like receptor family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Neuronal System",Hemostasis,"DNA Repair",Disease,Metabolism,"Cell Cycle","Immune System","Protein folding","RNA Polym
erase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","DNA Double-Strand Break Repair","Infectious disease","Metabolism 
of carbohydrates","Biological oxidations","Metabolism of amino acids and derivatives",Mitotic,"Innate Immune System","Base Excision Repair","Chaperonin-mediated protein folding","Generic Transcription
 Pathway","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Response to elevated platelet cytosolic Ca2+","Homology Directed Repair","SARS-CoV Infections"
,"Glucose metabolism","Phase I - Functionalization of compounds","Leishmania infection","Tryptophan catabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP s
ites)","Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Activation of N
MDA receptors and postsynaptic events","Platelet degranulation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Infection",Gluconeogenesis,"Ethanol oxidation"
,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","G2/M Transition","Toll Like Receptor 7/8 (TLR7/8) Cascade","Transcriptional regulation by RUNX1","Toll Like Receptor 5 
(TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Post 
NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Processing of DNA double-strand break ends","SARS-CoV-2 Genome Replication and Transcription","Regulation of TP53 Activit
y","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","TP53 Regulates Transcription of Cell Death Genes","MyD88 dependent cascade initiated on endosome","RUNX
1 regulates genes involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK dow
nstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Methylation","ADORA2B mediated anti-inflammatory cytokines p
roduction","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Caspase Activators and Caspases","TRAF6 mediated induction of NFkB a
nd MAP kinases upon TLR7/8 or 9 activation","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear even
ts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC228155,113104-25-9,113104259,NSC-228155,"NSC 228155",MLS000756562,"2-((7-Nitrobenzo(c)(1,2,5)oxadiazol-4-yl)thio)pyridine 1-oxide","2((7Nitrobenzo(c)(1,2,5)oxadiazol4yl)thio)pyridine 1oxide",CHEMB
L505670,cid_313619,cid313619,cid-313619,"cid 313619",SCHEMBL22773985,BDBM25469,HMS2796J10,EX-A3226,EXA3226,ZINC1757986,7-nitro-4-(1-oxidopyridin-1-ium-2-y,7nitro4(1oxidopyridin1ium2y,T6908}

> <pdid>
PD060682

> <targets>
{EGFR,Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{313619}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16874

> <plate>
PLATE 002

> <well>
A18

> <supplier_cmpd_name>
Chrysophanic Acid

> <ctcr_id>
6506

> <supplier_cmpd_id>
T2995

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <pd_targets>
{KDM4E,KMT2A,MEN1,RECQL,ELANE,MAPT,PTGS2,MAPK1,CYP3A4,PTGS1,TSHR,ALDH1A1,TDP1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Membrane receptor",Eraser,Reader,Protease,Oxidoreductase,Kinase,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Lysine deme
thylase",Bromodomain,"Serine protease","Protein Kinase","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Serine protease PA clan","CMGC protein kinase group",
"Cytochrome P450 family 3A","Glycohormone receptor","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","1.14.11.- Histone demethylas
es","PA: Serine (S) Peptidases",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Glycoprotein hormone receptors","S1: Chymotrypsin","Mitogen-activated protein kinases (MAP
 kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,Disease,"DNA Repair","Innate Immune System","Transmission across Chemical Synapses","Metabolism of lipids","Infectious disease","Biological oxidations","D
NA Double-Strand Break Repair","Complement cascade","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Ca
scades","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Regulation of Complement cascade","Activation of NMDA receptors an
d postsynaptic events","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Leishmania parasite growth and surviva
l","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) an
d Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","ADORA2B
 mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,MTOR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"CHRYSOPHANIC ACID",481-74-3,481743,"1,8-Dihydroxy-3-methylanthraquinone","1,8Dihydroxy3methylanthraquinone",3-Methylchrysazin,3Methylchrysazin,"Turkey rhubarb","1,8-dihydroxy-3-methylanthracene-9,10
-dione","1,8dihydroxy3methylanthracene9,10dione","NSC 37132","NSC 646567","Crysophanic acid",1,8-Dihydroxy-3-methyl-9,8Dihydroxy3methyl9,10-anthrace,10anthrace,T2995,300545,"Chrysophanic Acid",CHRYSOP
HANOL}

> <pdid>
PD002009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10208}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12  8  2  0
 13  9  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 13  1  0
 20 21  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16875

> <plate>
PLATE 002

> <well>
A19

> <supplier_cmpd_name>
Nelarabine

> <ctcr_id>
7563

> <supplier_cmpd_id>
T6603

> <smiles>
COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{POLA1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/E2F1"}

> <broad_targets>
{POLA1}

> <broad_moa>
{"DNA synthesis inhibitor","T cell inhibitor"}

> <synonyms>
{Nelarabine,Nelzarabine,121032-29-9,121032299,Arranon,Atriance,506U78,"GW 506U78",GW-506U78,GW506U78,506U,2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine,2Amino9betaDarabinofuranosyl6methoxy9Hpu
rine,NSC-686673,NSC686673,"Nelarabine (Arranon)",CHEBI:63612,UNII-60158CV180,UNII60158CV180,"2-Amino-6-methoxypurine arabinoside","2Amino6methoxypurine arabinoside",MAY,NCGC0,T6603,S1213,nelarabine}

> <pdid>
PD003304

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{3011155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16876

> <plate>
PLATE 002

> <well>
A20

> <supplier_cmpd_name>
Daphnetin

> <ctcr_id>
4751

> <supplier_cmpd_id>
T2851

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1O

> <pd_targets>
{SMN1,THRB,ALOX15,THPO,POLB,PYK,KDM4E,MAPT,CYP3A4,CYP1A2,EGFR,PMP22,APEX1,LUXP,ALD,LMNA,HSD17B10,ALDH1A1,HPGD,TDP1,CHRM1,NPSR1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,"Nuclear receptor",Oxidoreductase,Transferase,
Eraser,"Cytochrome P450",Kinase,Hydrolase,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 fa
mily 3","Cytochrome P450 family 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group A","Jumonji 
domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinase group","Monoamine receptor","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase EGFR family","Acetylcholine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","1A. Thyroid hormone receptors"
,Lipoxygenases,"1.14.11.- Histone demethylases","CYP3 family","CYP1 family","Receptor kinases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","TK: Tyrosine 
kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of RNA","Metabolism of proteins",Metabolism,Hemostasis,"DNA Repair","Neuronal System","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Metabolism of non-coding RNA","Po
st-translational protein modification","Metabolism of lipids","Platelet activation","signaling and aggregation","Base Excision Repair","Transmission across Chemical Synapses","Biological oxidations","
Signaling by GPCR","Nervous system development",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Infectious disease","snRNP Assembly",SUMOylation,"Biosynthesis of 
specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - 
Functionalization of compounds","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joinin
g (NHEJ)","GPCR ligand binding","Leishmania infection","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (q) signalling events","Mitotic Metaphase
 and Anaphase","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","PCNA-Depende
nt Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","Biosynthesis of
 D-series resolvins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK
 downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Musc
arinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{"7,8-Dihydroxycoumarin","7,8Dihydroxycoumarin",486-35-1,486351,Daphnetol,"7,8-Dihydroxy-2H-chromen-2-one","7,8Dihydroxy2Hchromen2one","7,8-Dihydroxy-2H-1-benzopyran-2-one","7,8Dihydroxy2H1benzopyran2
one","7,8-dihydroxychromen-2-one","7,8dihydroxychromen2one","2H-1-Benzopyran-2-one, 7,8-dihydroxy-","2H1Benzopyran2one, 7,8dihydroxy","7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE","7,8DIHYDROXY2HBENZOPYRAN2ONE"
,UNII-XC84571RD2,UNIIXC84571RD2,T2851,1504141,Daphnetin,DAPHNETIN}

> <pdid>
PD001265

> <targets>
{EGFR,PKA,PKC,Autophagy,Parasite}

> <classes>
{antimalarial,PK inhibitor,Anti-infection,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{5280569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15  4  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16877

> <plate>
PLATE 002

> <well>
A21

> <supplier_cmpd_name>
CRT0044876

> <ctcr_id>
7925

> <supplier_cmpd_id>
T6456

> <smiles>
OC(=O)c1[nH]c2c(cccc2[N+]([O-])=O)c1

> <pd_targets>
{APEX1}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{96045,6960-45-8,6960458,"7-Nitroindole-2-carboxylic acid","7Nitroindole2carboxylic acid","7-Nitro-1H-indole-2-carboxylic acid","7Nitro1Hindole2carboxylic acid",CRT0044876,"1H-Indole-2-carboxylic acid
, 7-nitro-","1HIndole2carboxylic acid, 7nitro","NSC 69877",CHEMBL1870764,MFCD00044720,"7-Nitro-1H-indole-2-carboxylic acid.","7Nitro1Hindole2carboxylic acid.",7-Nitroindole-2-carboxylicacid,7Nitroindo
le2carboxylicacid,May,T6456,S7449}

> <pdid>
PD010311

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{81409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -1.2828    8.2489    0.0000 O   0  0
   -2.5896    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16878

> <plate>
PLATE 002

> <well>
A22

> <supplier_cmpd_name>
Butein

> <ctcr_id>
7365

> <supplier_cmpd_id>
T6427

> <smiles>
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2

> <pd_targets>
{FABI,EGFR,SRC,ACE,HSD17B2,XDH,POL,AKR1B1,CDK2,BACE1,ALOX5,PTGS1,PTGS2,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,Oxidoreductase,Hydrolase,"Protein Kinase","Metallo protease","Aspartic protease","TK protein kinase group","Metallo protease MAE clan","CMGC protein k
inase group","Aspartic protease AA clan","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Metallo protease M2 family","CMGC protein kinase CDK family","Aspartic protease A1A
 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Receptor kinases","MA: Metallo (M) Peptidases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","AA: Aspartic (A) Peptidases",Lipoxygenases,"TK: Tyrosine kinase","M2: Angiotensin-converting  (ACE and ACE2)","Cyclin-dependent kinase (CDK) family","A1: Pepsin",
"Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Peptide hormone metabolism","Metabolism of li
pids","Metabolism of nucleotides","RNA Polymerase II Transcription","Amyloid fiber formation","GPCR downstream signalling","Signaling by NTRKs","Metabolism of Angiotensinogen to Angiotensins","Metabol
ism of steroids","Nucleobase catabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Metabo
lism of steroid hormones","Purine catabolism","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Estrogen 
biosynthesis","Pregnenolone biosynthesis","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Expression and Degradati
on","Biosynthesis of DPAn-3-derived 13-series resolvins","p38MAPK events","Regulation of TP53 Degradation"}

> <broad_targets>
{ACE}

> <broad_moa>
{"EGFR inhibitor","SRC inhibitor"}

> <synonyms>
{butein,487-52-5,487525,"2',3,4,4'-Tetrahydroxychalcone","2',3,4,4'Tetrahydroxychalcone","2',4',3,4-Tetrahydroxychalcone","2',4',3,4Tetrahydroxychalcone","3,4,2',4'-Tetrahydroxychalcone","3,4,2',4'Tet
rahydroxychalcone",UNII-4WVS5M0LGF,UNII4WVS5M0LGF,"(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(3,4dihydroxyphenyl)prop2en1one",4WVS5M0LGF,CHEBI:3237,
CHEMBL128000,(2E)-1-(2,(2E)1(2,4-d,4d,T6427,S8036,Butein}

> <pdid>
PD010472

> <targets>
{EGFR}

> <classes>
{}

> <pubchem_cids>
{5281222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
   -2.3701  -15.6838    0.0000 C   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.2133   -5.2173    0.0000 O   0  0
    6.2133   -6.7173    0.0000 C   0  0
    4.9141   -7.4669    0.0000 O   0  0
    7.5133   -7.4673    0.0000 C   0  0
    8.8133   -6.7173    0.0000 C   0  0
    8.8147   -5.2165    0.0000 C   0  0
    7.5162   -4.4657    0.0000 O   0  0
   10.1140   -4.4669    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 12  1  0
 22 15  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16879

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Tegaserod maleate

> <ctcr_id>
5375

> <supplier_cmpd_id>
T1551

> <smiles>
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tegaserod maleate",CPD000471618,189188-57-6,189188576,HMS2051J10,HMS2231G21,CT0137,CCG-101019,CCG101019,SR-01000763155,SR01000763155,SR-01000763155-3,SR010007631553,T1551,SAM001246606}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135860280}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
   15.3982   -1.1283    0.0000 O   0  0
    3.8926   -3.7566    0.0000 N   0  3
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2982    0.7467    0.0000 O   0  0
   10.2982   -0.7533    0.0000 C   0  0
    8.9982   -1.5033    0.0000 C   0  0
    8.9982   -3.0033    0.0000 O   0  0
    7.6982   -0.7533    0.0000 C   0  0
    7.6982    0.7467    0.0000 O   0  5
    6.3990   -1.5029    0.0000 O   0  0
   11.5982   -1.5033    0.0000 C   0  0
   11.5982   -3.0033    0.0000 O   0  0
   12.8975   -0.7537    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2   2   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16880

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Noradrenaline bitartrate monohydrate

> <ctcr_id>
2262

> <supplier_cmpd_id>
T1064

> <smiles>
O.[NH3+]CC(O)c1ccc(O)c(O)c1.OC(C(O)C([O-])=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(-)-Noradrenaline bitartrate","()Noradrenaline bitartrate",108341-18-0,108341180,"Noradrenaline bitartrate monohydrate",339091-66-6,339091666,"Norepinephrine bitartrate monohydrate","L-Noradrenaline
 hydrogen L-tartrate monohydrate","LNoradrenaline hydrogen Ltartrate monohydrate",HMS3372I07,34888-32-9,34888329,BCP13658,AKOS030228572,AS-58301,AS58301,DB-068904,DB068904,F,S2615}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{517292,53399078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   15.6386   -0.0106    0.0000 Cl  0  0
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6272    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
   10.7527   -1.3119    0.0000 C   0  0
   11.7585   -2.4247    0.0000 O   0  0
   11.2142    0.1162    0.0000 C   0  0
   12.6803    0.4334    0.0000 C   0  0
   13.1386    1.8617    0.0000 C   0  0
   12.1309    2.9728    0.0000 C   0  0
   12.5893    4.4010    0.0000 F   0  0
   10.6648    2.6556    0.0000 C   0  0
   10.2065    1.2273    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16881

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
LY310762

> <ctcr_id>
12027

> <supplier_cmpd_id>
T2688

> <smiles>
Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c2ccccc12

> <pd_targets>
{NFKB1,CHRM1,HIF1A,CYP2D6,THPO,CYP3A4,AMPC,FTL,MAPK1,LMNA,BLM,PMP22,KMT2A,MEN1,NFO,GMNN}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P45
0",Hydrolase,Kinase,Reader,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase",Bromodomain,"Monoamine receptor","Cytochrome P450 family 2D"
,"Cytochrome P450 family 3A","CMGC protein kinase group","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","CYP3 family","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli",Metabolism,Hemostasis,"Vesicle-mediated transport","Cell Cycle","DNA Repair","Developmental Biology","Cytokine Signaling
 in Immune system","Signaling by GPCR","Cellular responses to stress","Biological oxidations","Platelet activation","signaling and aggregation","Metabolism of lipids","Membrane Trafficking","Innate Im
mune System",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by Interleukins","GPCR ligand binding","Cellular response to hypoxia","Phase I - Functionalization of comp
ounds","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","M Phase","Homology Direc
ted Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Recept
or 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 signaling","Amine ligand-binding re
ceptors",Xenobiotics,"Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex"
,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and stra
nd exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1D}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{192927-92-7,192927927,LY310762,"LY-310,762 hydrochloride","LY310,762 hydrochloride","LY310762 HCl",LY-310762,"LY310762 hydrochloride","LY 310762",SMR001230659,EU-0100658,EU0100658,"LY 310762 hydrochl
oride","LY-310762 hydrochloride",C24H28ClFN2O2,cc-222,cc222,MLS002153165,MLS006011254,SCHEMBL783329,T2688}

> <pdid>
PD070245

> <targets>
{5-HT1D}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11957576}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
    3.7990    1.1270    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16882

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Higenamine Hydrochloride

> <ctcr_id>
11213

> <supplier_cmpd_id>
T3232

> <smiles>
C1CNC(c2cc(c(cc12)O)O)Cc1ccc(cc1)O.Cl

> <pd_targets>
{DRD4,DRD2,ADRB2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Higenamine hydrochloride",11041-94-4,11041944,"Higenamine HCl","Demethylcoclaurine hydrochloride","Higenamine (hydrochloride)","1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochlor
ide","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol hydrochloride","11041-94-4 (HCl)","11041944 (HCl)",MFCD01717353,6,T3232,Higenamine Hydrochloride}

> <pdid>
PD058767

> <targets>
{¦Â2-adrenergic receptor,Adrenergic Receptor}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{165901}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 32  0  0  0  0            999 V2000
   17.7931   -2.2548    0.0000 H   0  3
   15.2931   -2.2548    0.0000 H   0  3
   12.7931   -2.2548    0.0000 Cl  0  5
   10.2931   -2.2548    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 Cl  0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    5.1943   -3.0089    0.0000 C   0  0
    6.4932   -3.7593    0.0000 C   0  0
    7.7925   -3.0098    0.0000 C   0  0
    7.7931   -1.5098    0.0000 C   0  0
    6.4943   -0.7593    0.0000 C   0  0
    5.1950   -1.5088    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 14  1  0
  6 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16883

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
BRL-15572

> <ctcr_id>
5421

> <supplier_cmpd_id>
T6423

> <smiles>
[H+].[H+].[Cl-].[Cl-].OC(CN1CCN(CC1)c2cccc(Cl)c2)C(c3ccccc3)c4ccccc4

> <pd_targets>
{NPSR1,LMNA,KMT2A,MEN1,BLM,GMNN,PMP22,NFO,HTR1E,HTR1B,HTR1A,HTR1D,HTR1F,HTR2B,HTR6,HTR2A,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Epigenetic regulator",Enzyme,"Unclassified protein","Family A G protein-coupled receptor",Reader,Hydrolase,"Peptide receptor (family A GPCR)",Bromodomain,
"Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Monoamine receptor","Neuropeptide receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide S receptor","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","DNA Repair","Developmental Biology","Signal Transduction","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Leishma
nia infection","M Phase","Homology Directed Repair","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Leishmania parasite g
rowth and survival","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Class A/1 (Rhodopsin-like receptors)","Anti-inflam
matory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Amine ligand-binding receptors","A
DORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Serotonin receptors","Initiation of Nuclear Envelope (NE) Refor
mation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR6}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{193611-72-2,193611722,"BRL-15572 dihydrochloride","BRL15572 dihydrochloride",BRL-15572,BRL15572,"BRL-15572 (dihydrochloride)","BRL15572 (dihydrochloride)","BRL-15572 2HCl","BRL15572 2HCl","BRL 15572 
dihydrochloride",C25H27ClN2O.2ClH,cc-253,cc253,DTXSID70872473,BCP03480,s2677,CCG-269542,CCG269542,CS-0423,CS0423,AK468697,HY-13200,HY13200,SW219375-1,SW2193751,X7597,W-5294,W5294,T6423,S2677}

> <pdid>
PD051723

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9891303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16884

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Dexmedetomidine

> <ctcr_id>
6271

> <supplier_cmpd_id>
T2524

> <smiles>
CC(c1c[nH]cn1)c2cccc(C)c2C

> <pd_targets>
{ADRA2B,ADRA2A,ADRA1A,ADRA1D,ADRA2C,NISCH,SLC6A2,MAOB,ADRA1B,MAOA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Transporter,Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,"Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Monoamine receptor","SLC06 neurotransmitter transporter family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Catecholamine turnover",Adrenoceptors,"SLC6 neurotransmitter transporter family","Monoamine transpor
ter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Disorders of transmembrane transporters","Biological oxidations","GPCR ligand binding","SLC transporter disorders","Phase I - Functionali
zation of compounds","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","Amine ligand-binding receptors","Biogenic amines are oxida
tively deaminated to aldehydes by MAOA and MAOB",Adrenoceptors}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86347-14-0,86347140,Medetomidinum,"4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole","4(1(2,3Dimethylphenyl)ethyl)1Himidazole",Medetomidina,Medetomidine,"Medetomidinum (Latin)","Medetomidina (Spanish)","
4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole","4(1(2,3dimethylphenyl)ethyl)1Himidazole","5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole","5(1(2,3dimethylphenyl)ethyl)1Himidazole",(+-)-4-,(+)4,S3075,Dexm
edetomidine}

> <pdid>
PD013841

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{68602}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.7962   -1.5128    0.0000 C   0  0
    6.4994   -0.7589    0.0000 C   0  0
    6.5044    0.7411    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16885

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
RS-127445

> <ctcr_id>
2925

> <supplier_cmpd_id>
T6973

> <smiles>
CC(C)c1cc(nc(N)n1)c2ccc(F)c3ccccc23

> <pd_targets>
{HTR2A,HTR2B,HTR2C,HTR6,HTR5A,HTR1B,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","GPCR ligand binding","Leishmania infection","Neurotransmitter recepto
rs and postsynaptic signal transmission","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishma
nia parasite infection","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{S12744,CCG-267254,CCG267254,SB19507,NCGC00386190-05,NCGC0038619005,AKOS016007881,RS-127445,RS127445,199864-87-4,199864874,4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine,4(4fluoronaphthalen1
yl)6isopropylpyrimidin2amine,"RS 127445",UNII-0JAU3P8OBM,UNII0JAU3P8OBM,"2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-","2Pyrimidinamine, 4(4fluoro1naphthalenyl)6(1methylethyl)",4-(
4-fluoronaphthalen-,4(4fluoronaphthalen,T6973,S2698}

> <pdid>
PD010880

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{196968}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    8.6607   -0.5175    0.0000 H   0  3
    6.1607   -0.5175    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 N   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16886

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Xylometazoline hydrochloride

> <ctcr_id>
797

> <supplier_cmpd_id>
T0042

> <smiles>
[H+].[Cl-].Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C

> <pd_targets>
{HTR1A,PMP22,ATM,MAPT,FTL,BLM,CYP3A4,ADRA1A,TSHR,CHRM1,HTR1E,HTR1D,ADRA2C,ADRA1D,ADRA2A,ADRA2B,HTR1B,ADRA1B,TP53,CYP2D6,LMNA,TAAR4}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Other cytosolic protein","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Kinase,"Cytochrome P450","Small molecu
le receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Monoamine receptor","Atypical protein kinase group","Cytochrome 
P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2D","Serotonin receptor","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Adrenergic receptor","Acetylcholine receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","5-Hydroxytryptamine receptors",Atypical,"CYP3 family",Adrenoceptors,"Glycoprotein hormone receptors","Acetylc
holine receptors (muscarinic)","CYP2 family: drug metabolising subset","Orphan and other 7TM receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Class A Orphans","Other PIKK fa
mily kinases"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Cell Cycle","Neuronal System","Vesicle-mediated transport","DNA Repair",Metabolism,Disease,"Signaling by GPCR","Nervous system development","Cell Cycle 
Checkpoints","Transmission across Chemical Synapses","Membrane Trafficking","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Biological oxidations",Mitotic,"GPCR ligand bi
nding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Bud
ding","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Functionalization of compounds","M Phase","Class A/1 (Rhodopsin-like rece
ptors)","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Amine ligand-binding
 receptors","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring 
Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Serotonin receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Biosy
nthesis of maresin-like SPMs",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Autode
gradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"X 6000",218X355,"Xylometazoline hydrochloride, analytical standard","Xylometazoline hydrochloride",1218-35-5,1218355,"Xylometazoline HCl","Xylometazoline (hydrochloride)",2-(4-tert-Butyl-2,2(4tertBu
tyl2,"6-dimethylbenzyl)-2-imidazoline hydrochlo","6dimethylbenzyl)2imidazoline hydrochlo",1500614,Prestw-223,"XYLOMETAZOLINE HYDROCHLORIDE"}

> <pdid>
PD009290

> <targets>
{}

> <classes>
{"adrenergic agonist","nasal decongestant"}

> <pubchem_cids>
{57505100,5282386,14634,657235}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  3
 14  6  1  0
 14  1  1  0
  7 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16887

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Xanthotoxol

> <ctcr_id>
12028

> <supplier_cmpd_id>
T4S1659

> <smiles>
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthotoxol,8-Hydroxypsoralen,8Hydroxypsoralen,2009-24-7,2009247,8-Hydroxypsoralene,8Hydroxypsoralene,"Psoralen, 8-hydroxy-","Psoralen, 8hydroxy","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-","7HFu
ro(3,2g)(1)benzopyran7one, 9hydroxy",8-Hydroxyfuranocoumarin,8Hydroxyfuranocoumarin,"Xanthotoxol (6CI)",XANTHOTOL,"9-Hydroxy-7H-furo(3,2-g)chromen-7-one","9Hydroxy7Hfuro(3,2g)chromen7one",9-Hydroxy-7H
-furo(,9Hydroxy7Hfuro(,T4S1659}

> <pdid>
PD078631

> <targets>
{5-HT Receptor,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{65090}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
  -12.2427   -6.1050    0.0000 C   0  0
  -10.8025   -6.5245    0.0000 O   0  0
  -10.4446   -7.9820    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -11.1748  -10.4754    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  -12.2582  -11.5141    0.0000 C   0  0
  -13.6984  -11.0950    0.0000 C   0  0
  -11.9014  -12.9710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 22  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16888

> <plate>
PLATE 002

> <well>
B12

> <supplier_cmpd_name>
Iloperidone

> <ctcr_id>
5957

> <supplier_cmpd_id>
T1539

> <smiles>
COc1cc(ccc1OCCCN2CCC(CC2)c3noc4cc(F)ccc34)C(C)=O

> <pd_targets>
{HTR6,DRD2,DRD5,HTR2A,DRD3,ADRA2B,HTR1A,SIGMAR1,HTR7,CHRM2,ADRA2C,HTR2C,CCKBR,HTR2B,ADRA2A,ADRA1A,SLC6A3,CHRM4,HTR1D,HRH1,SLC6A2,CHRM1,ABCB11,DRD4}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A 
GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin
 receptor","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cholecystokinin receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"G protein-coupled receptors","Sigma receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5-Hydroxytryptamine rece
ptors","Dopamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Cholecystokinin receptors","SLC6 neurotransmitter transporter family","Histamine receptors","ABCB subfamily","Monoamin
e transporter subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Metabolism of lipids","Leishmania infection","GPCR ligand binding","SARS-C
oV Infections","GPCR downstream signalling","SLC transporter disorders","Metabolism of steroids","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","G alpha (q) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Bile acid and bile salt metabolism
","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of bile acids and bile salts","ADO
RA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Serotonin receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Histamine receptors","Synthesis of bile acids and b
ile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ADRA1A,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Iloperidone,133454-47-4,133454474,Zomaril,Fanapt,Fanapta,"HP 873",HP-873,HP873,"Iloperidone (Fanapt)",UNII-VPO7KJ050N,UNIIVPO7KJ050N,C24H27FN2O4,VPO7KJ050N,CHEMBL14376,CHEBI:65173,NCGC00188864-01,NCG
C0018886401,DSSTox_CID_28986,DSSToxCID28986,DSSTox-CID-28986,"DSSTox CID 28986",DSSTox_RID_83251,DSSToxRID83251,DSSTox-RID-83251,"DSSTox RID 83251",DSSTox_GSID_49060,DSSToxGSID49060,DSSTox-GSID-49060,
"DSSTox GSID 49060",Fiapta,SMR002529575,Fanap,T1539,S1483}

> <pdid>
PD009344

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 31  0  0  0  0            999 V2000
   21.2511   -1.3036    0.0000 H   0  3
   18.7511   -1.3036    0.0000 H   0  3
   16.2511   -1.3036    0.0000 Cl  0  5
   13.7511   -1.3036    0.0000 Cl  0  5
    9.0114   -5.2042    0.0000 C   0  0
    8.2575   -3.9075    0.0000 O   0  0
    9.0031   -2.6049    0.0000 C   0  0
   10.5031   -2.6026    0.0000 C   0  0
   11.2511   -1.3024    0.0000 C   0  0
   10.4991   -0.0045    0.0000 C   0  0
    8.9991   -0.0069    0.0000 C   0  0
    8.2510   -1.3071    0.0000 C   0  0
    6.7502   -1.3070    0.0000 N   0  0
    6.0002   -2.6061    0.0000 C   0  0
    4.5002   -2.6060    0.0000 C   0  0
    3.7501   -1.3070    0.0000 N   0  0
    4.5003   -0.0080    0.0000 C   0  0
    6.0003   -0.0080    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -0.0060    2.5971    0.0000 O   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -0.0060   -2.5971    0.0000 O   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25 30  1  0
 30 31  1  0
 31 21  1  0
 31 32  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16889

> <plate>
PLATE 002

> <well>
B13

> <supplier_cmpd_name>
BMY 7378 dihydrochloride

> <ctcr_id>
5822

> <supplier_cmpd_id>
T3046

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccccc1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O

> <pd_targets>
{DRD2,ADRA1A,ADRA1D,HTR2A,HTR2B,HTR2C,CYP3A4,ADRA1B,ADRA2A,ADRA2B,ADRA2C,HTR1A,DRD3,THPO,CYP1A2,DRD1,DRD4,DRD5,KMT2A,MEN1,CHRM1,HTR3A,LMNA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Epigenetic regulator","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450",Reader,"Ligand-gated ion channel
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"5HT3 receptor","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1
A","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Dopamine receptors",Adrenoceptors,"CYP3 family","5-Hydroxytryptamine receptors","CYP1 fam
ily","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Hemostasis,"Neuronal System","Cell Cycle","Signaling by GPCR","Metabolism of lipids","Platelet activation","signaling and aggregation","Biological oxidations","Transm
ission across Chemical Synapses",Mitotic,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compo
unds","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate typ
e","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Dopamine receptors",Adrenoceptors,"Biosynthesis of maresin-like SPMs","S
erotonin receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{21102-95-4,21102954,"BMY 7378 dihydrochloride","BMY 7378",Bmy-7378,Bmy7378,BMY7378,UNII-KC07KV8T5O,UNIIKC07KV8T5O,KC07KV8T5O,"BMY-7378 HCl","BMY7378 HCl",CHEMBL543741,21102-94-3,21102943,"21102-95-4 
(HCl)","21102954 (HCl)",C17H17ClN4,SR-01000075542,SR01000075542,"BMY7378 dihydrochloride",azaspiro(4.5)decane-7,azaspiro(4.5)decane7,9-di,9di,T3046,S2691}

> <pdid>
PD051724

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{210172,57517921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.7990   -0.0046    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16890

> <plate>
PLATE 002

> <well>
B14

> <supplier_cmpd_name>
Piperoxan hydrochloride

> <ctcr_id>
12029

> <supplier_cmpd_id>
T4526

> <smiles>
Cl.c1ccc2OC(COc2c1)CN3CCCCC3

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Monoamine receptor","Adre
nergic receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Piperoxan hydrochloride","Piperoxan HCl","Benodaine hydrochloride",135-87-5,135875,"Piperoxane hydrochloride","Piperoxan (hydrochloride)","933F hydrochloride","F 933 hydrochloride","Fourneau 933 hyd
rochloride","EINECS 205-222-3","EINECS 2052223",2-Pip,2Pip,T4526}

> <pdid>
PD014635

> <targets>
{¦Á2 receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{101619}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    9.9857   -0.0431    0.0000 H   0  3
    7.4857   -0.0431    0.0000 Cl  0  5
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  7  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16891

> <plate>
PLATE 002

> <well>
B15

> <supplier_cmpd_name>
Mianserin hydrochloride

> <ctcr_id>
961

> <supplier_cmpd_id>
T0783

> <smiles>
[H+].[Cl-].CN1CCN2C(C1)c3ccccc3Cc4ccccc24

> <pd_targets>
{ADRA1A,ADRA2A,TP53,CYP3A4,HTR6,SLC6A4,HTR7,HTR1B,DRD3,TYR1,HRH1,DRD2,ADRA2C,FFP,HTR2A,HTR2C,CHRM5,ADRA1B,ADRA1D,ADRA2B,KMT2A,MEN1,PMP22,HTR1D,HTR1A,HTR1E,HRH2,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR2B,BLM,
ALD,HPGD,SCN1A,SCN2A,SCN3A,DRD4,HTT,SLC6A2,ABCB11,HTR1F,LMNA,ALDH1A1,LPAR1,CHRM2,CHRM3,CHRM4,CHRM1,HRH4,OPRK1,SLC6A3,DRD1,DRD5,TSHR,CYP2D6,CYP2C9,CYP1A2,KDM4E,CYP2C19}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P45
0","Electrochemical transporter",Transferase,Reader,"Ligand-gated ion channel","Voltage-gated ion channel","Primary active transporter",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytoch
rome P450 family 3","SLC superfamily of solute carriers",Bromodomain,"5HT3 receptor","Voltage-gated sodium channel","ATP-binding cassette","Peptide receptor (family A GPCR)","Monoamine receptor","Cyto
chrome P450 family 3A","SLC06 neurotransmitter transporter family","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Adrenergic receptor","Cytochr
ome P450 3A4","Serotonin receptor","Dopamine receptor","Trace amine receptor","Histamine receptor","Acetylcholine receptor","EDG receptor","Opioid receptor",Eraser,"Cytochrome P450 family 2","Cytochro
me P450 family 1","Lysine demethylase","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Jumonji domain-containing","Cytochrome P450 2D6","Cy
tochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-binding cassette transporter family","Lig
and-gated ion channels","CYP3 family","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","Histamine receptors",Adrenoceptors,"Acetylcholine receptors (musc
arinic)","Prostaglandin synthases","ABCB subfamily","5-HT<sub>3</sub> receptors","Lysophospholipid (LPA) receptors","Opioid receptors","Monoamine transporter subfamily","Chromatin modifying enzymes","
Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Neuronal System","Signal Transduction","Developmental Biology","DNA Repair","Gene expression (Transcription)","Cell Cycle Checkpoints","Metabolism of lipids","Infecti
ous disease","Transmission across Chemical Synapses","Signaling by GPCR","Nervous system development","DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Biological oxidations"
,"Disorders of transmembrane transporters","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Neurotransmitter clearance","GPCR ligand bi
nding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Generic Transcription Pathway","Metabolism of steroids","M Phase","Phase I - Functionalization of co
mpounds","SLC transporter disorders","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Serotonin clearance from the synaptic clef
t","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Bile acid and bile salt metabolism","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","p53-Dependent G1 DNA Damage Re
sponse","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of D
-series resolvins","Regulation of MECP2 expression and activity","Synthesis of bile acids and bile salts","Mitotic Anaphase","Lysosphingolipid and LPA receptors","MECP2 regulates neuronal receptors an
d channels","Stabilization of p53","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Dopamine receptors","Histamine receptors",Adreno
ceptors,"Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Aut
odegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Cytochrome P450 - arranged by substra
te type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,HRH1,HRH2,HTR2A,HTR2B,HTR2C,HTR6,HTR7}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Mianserin hydrochloride",21535-47-7,21535477,"Mianserin HCl","Mianserine hydrochloride",Tolvon,"ORG GB 94","Mianserin (hydrochloride)","mianserine HCl",MLS000069681,Athymil,Lerivon,SMR000058472,Bolv
idon,MFCD00055072,Tolvin,CHEBI:31843,S,T0783,S1382,2300292,Prestw-99,"MIANSERIN HYDROCHLORIDE"}

> <pdid>
PD009326

> <targets>
{Others}

> <classes>
{"Neuronal Signaling","5HT antagonist"}

> <pubchem_cids>
{68551,657192}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 41  0  0  0  0            999 V2000
   13.9479   -7.6018    0.0000 H   0  3
   11.4479   -7.6018    0.0000 Cl  0  5
    8.9477  -16.7029    0.0000 C   0  0
    8.4765  -15.2788    0.0000 C   0  0
    7.0070  -14.9737    0.0000 C   0  0
    6.5356  -13.5488    0.0000 C   0  0
    5.0662  -13.2437    0.0000 N   0  0
    4.0652  -14.3620    0.0000 C   0  0
    2.5961  -14.0552    0.0000 C   0  0
    1.5951  -15.1735    0.0000 C   0  0
    0.1268  -14.8669    0.0000 C   0  0
    4.5948  -11.8188    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 34 40  1  0
 40 41  2  0
 41 24  1  0
 41 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16892

> <plate>
PLATE 002

> <well>
B16

> <supplier_cmpd_name>
Dronedarone hydrochloride

> <ctcr_id>
2252

> <supplier_cmpd_id>
T1073

> <smiles>
[H+].[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(N[S](C)(=O)=O)cc23

> <pd_targets>
{REP,KCNH2,ABCB11,KCNA5,CACNA1C,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNK2,SCN5A,KCNJ3,KCNQ1,KCNJ12,KCNJ14,KCNJ2,KCNJ4,SLC8A1,KCND3,THRA,
HCN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Auxiliary transport protein","Transcription factor",Transferase,"Voltage-gated ion channel","Primary active transporter","Family A G protein-coup
led receptor","Calcium channel auxiliary subunit beta family","Electrochemical transporter","Nuclear receptor","Potassium channels","ATP-binding cassette","Voltage-gated calcium channel","Small molecu
le receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Cyclic nucleotide-regulated channel","Voltage-gated potassium c
hannel","ABCB subfamily","Monoamine receptor","Two-pore domain potassium channel","Inwardly rectifying potassium channel","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfamil
y 1 group A","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group A member 1"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,Receptors,"Anti-infective targets","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superf
amily of solute carriers","Nuclear hormone receptors","Viral protein targets","Potassium channels","ABCB subfamily","Voltage-gated calcium channels",Adrenoceptors,"Voltage-gated sodium channels","SLC8
 family of sodium/calcium exchangers","1A. Thyroid hormone receptors","Cyclic nucleotide-regulated channels","Coronavirus (CoV) proteins","Voltage-gated potassium channels","Two P domain potassium cha
nnels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction",Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Hemostasis,"Metabolism of proteins","Infectious disease","Cardiac conduction","Metabolism of li
pids","Potassium Channels","Nervous system development","Signaling by GPCR","Transmission across Chemical Synapses","Platelet homeostasis","Post-translational protein modification","SARS-CoV Infection
s","Phase 3 - rapid repolarisation","Metabolism of steroids","Voltage gated Potassium channels","Axon guidance","GPCR ligand binding","Leishmania infection","Tandem pore domain potassium channels","Ne
urotransmitter receptors and postsynaptic signal transmission","Phase 2 - plateau phase","Platelet calcium homeostasis","Phase 1 - inactivation of fast Na+ channels",SUMOylation,"HCN channels","SARS-C
oV-2 Infection","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","TWIK related potassium ch
annel (TREK)","L1CAM interactions","GABA receptor activation","Reduction of cytosolic Ca++ levels","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Genome Replication and Transcription","Synthe
sis of bile acids and bile salts","NCAM1 interactions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","GABA
 B receptor activation","SUMOylation of intracellular receptors","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B me
diated anti-inflammatory cytokines production","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNA5,KCNH2,KCNK2,SCN1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{SCHEMBL22527644,AKOS015896704,A807785,"Dronedarone hydrochloride",141625-93-6,141625936,"141625 93 6","Dronedarone HCl","Dronedarone (Hydrochloride)",UNII-FA36DV299Q,UNIIFA36DV299Q,"UNII FA36DV299Q",
"Dronedarone HCl (Multaq)",FA36DV299Q,T1073,T7056,S2114,Dronedarone}

> <pdid>
PD009359

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46863909,219025}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16893

> <plate>
PLATE 002

> <well>
B17

> <supplier_cmpd_name>
Flopropione

> <ctcr_id>
6319

> <supplier_cmpd_id>
T0525

> <smiles>
CCC(=O)c1c(O)cc(O)cc1O

> <pd_targets>
{CYP3A4,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{2295-58-1,2295581,"2',4',6'-Trihydroxypropiophenone","2',4',6'Trihydroxypropiophenone",Phloropropiophenone,Cospanon,Phloropropionone,Propiophloroglucine,Flopropion,Argobyl,Chlonarin,Ecapron,Gasstenon
,Labroda,Labrodax,Supanate,Supazlun,1-(2,1(2,4,6-trihydroxyphenyl)propan-1-on,6trihydroxyphenyl)propan1on,T0525,1500629,Flopropione,FLOPROPIONE}

> <pdid>
PD001711

> <targets>
{5-HT Receptor,COMT}

> <classes>
{antispasmodic,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 38  0  0  1  0            999 V2000
    9.9070   -4.0771    0.0000 Cl  0  0
    5.2940  -11.1595    0.0000 C   0  0
    5.9293   -9.8007    0.0000 C   0  0
    7.4192   -9.6270    0.0000 C   0  0
    4.4293   -9.7955    0.0000 O   0  0
    3.9707   -8.3673    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 N   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -16.8971    0.7182    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 O   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -14.2938   -0.7727    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3978   -8.3758    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 17 35  1  0
 35 36  2  0
 36 14  1  0
  7 37  1  0
 37  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16894

> <plate>
PLATE 002

> <well>
B18

> <supplier_cmpd_name>
Landiolol hydrochloride

> <ctcr_id>
12030

> <supplier_cmpd_id>
T5028

> <smiles>
Cl.CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1

> <pd_targets>
{ADRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Landiolol hydrochloride","Landiolol HCl",144481-98-1,144481981,"ONO 1101 hydrochloride",Landiolol,UNII-G8HQ634Y17,UNIIG8HQ634Y17,G8HQ634Y17,LDLL600,"Landiolol (hydrochloride)",DSSTox_CID_28531,DSSTo
xCID28531,DSSTox-CID-28531,"DSSTox CID 28531",DSSTox_RID_82803,DSSToxRID82803,DSSTox-RID-82803,"DSSTox RID 82803",DSSTox_GSID_48605,DSSToxGSID48605,DSSTox-GSID-48605,"DSSTox GSID 48605",CAS-144481-98-
1,CAS144481981,NCGC00182,T5028}

> <pdid>
PD013807

> <targets>
{"¦Â1-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{164457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
   -5.1937   -3.0093    0.0000 O   0  5
    2.5981    1.5000    0.0000 O   0  0
    5.0987   -1.8787    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
M  CHG  2  13  -1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16895

> <plate>
PLATE 002

> <well>
B19

> <supplier_cmpd_name>
Sodium ferulic

> <ctcr_id>
11346

> <supplier_cmpd_id>
T2S0007

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, monosodium salt","2Propenoic acid, 3(4hydroxy3methoxyphenyl), monosodium salt","ferulic acid sodium",MFCD00075727,SCHEMBL81854,"3-methoxy-4-hydroxy-
cinnamate sodium","3methoxy4hydroxycinnamate sodium",AKOS028109595,AK111293,SY233138,FT-0656113,FT0656113,A817186,"sodium 3-(4-hydroxy-3-methoxyph","sodium 3(4hydroxy3methoxyph",T2S0007,"Sodium feruli
c"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{23678223}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    8.7524   -0.7504    0.0000 Cl  0  0
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16896

> <plate>
PLATE 002

> <well>
B20

> <supplier_cmpd_name>
Dexmedetomidine HCl

> <ctcr_id>
1298

> <supplier_cmpd_id>
T6466

> <smiles>
Cl.CC(c1c[nH]cn1)c2cccc(C)c2C

> <pd_targets>
{ADRA2B,ADRA2A,ADRA1A,ADRA1D,ADRA2C,NISCH,SLC6A2,MAOB,ADRA1B,MAOA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Transporter,Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,"Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Monoamine receptor","SLC06 neurotransmitter transporter family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Catecholamine turnover",Adrenoceptors,"SLC6 neurotransmitter transporter family","Monoamine transpor
ter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Disorders of transmembrane transporters","Biological oxidations","GPCR ligand binding","SLC transporter disorders","Phase I - Functionali
zation of compounds","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","Amine ligand-binding receptors","Biogenic amines are oxida
tively deaminated to aldehydes by MAOA and MAOB",Adrenoceptors}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Medetomidine hydrochloride","Medetomidine HCl",86347-15-1,86347151,"86347 15 1",Domitor,MPV785,"Medetomidine (hydrochloride)","MPV 785","4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole hydrochloride","
4(1(2,3Dimethylphenyl)ethyl)1Himidazole hydrochloride","4 (1 (2,3 Dimethylphenyl)ethyl) 1H imidazole hydrochloride",106807-72-1,106807721,"106807 72 1",CHEBI:48556,MPV-785,4-(1-(2,4(1(2,"4 (1 (2",3-di
methylphenyl,3dimethylphenyl,"3 dimethylphenyl",S3060,S2090,"Dexmedetomidine HCl"}

> <pdid>
PD013841

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"","Neuronal Signaling"}

> <pubchem_cids>
{57515975,68601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16897

> <plate>
PLATE 002

> <well>
B21

> <supplier_cmpd_name>
Dexchlorpheniramine Maleate

> <ctcr_id>
2298

> <supplier_cmpd_id>
T0785

> <smiles>
CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dexchlorpheniramine maleate",2438-32-6,2438326,"2438 32 6","(+)-Chlorpheniramine maleate","(+)Chlorpheniramine maleate","(+) Chlorpheniramine maleate",Polaramine,"d-Chlorpheniramine maleate","dChlor
pheniramine maleate","d Chlorpheniramine ma",SAM001246557,CPD000471617}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    8.6361    4.5567    0.0000 Cl  0  0
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2444    5.9227    0.0000 N   0  0
   -1.8472    6.4683    0.0000 C   0  0
   -4.4159    6.8609    0.0000 C   0  0
   -4.1901    8.3446    0.0000 C   0  0
   -2.9882    9.1803    0.0000 C   0  0
   -3.8734   10.3883    0.0000 C   0  0
   -4.0362   11.8795    0.0000 C   0  0
   -5.4090   12.4840    0.0000 C   0  0
   -5.5689   13.9763    0.0000 O   0  0
   -4.3577   14.8612    0.0000 C   0  0
   -6.6190   11.5974    0.0000 C   0  0
   -7.9938   12.1994    0.0000 O   0  0
   -9.2024   11.3111    0.0000 C   0  0
   -6.4561   10.1062    0.0000 C   0  0
   -5.0833    9.5017    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.3908   -5.7477    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 16  1  0
 27 18  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  6  2  0
 31 32  1  0
 32 33  2  0
 33  4  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16898

> <plate>
PLATE 002

> <well>
B22

> <supplier_cmpd_name>
Ivabradine hydrochloride

> <ctcr_id>
4239

> <supplier_cmpd_id>
T2535

> <smiles>
Cl.COc1cc2CCN(CCCN(C)CC3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC

> <pd_targets>
{HCN1,HCN4,HCN2,HCN3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Cyclic nucleotide-regulated channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Cyclic nucleotide-regulated channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","HCN channels"}

> <broad_targets>
{HCN1,HCN3,HCN4}

> <broad_moa>
{"HCN channel blocker","potassium channel blocker","sodium channel blocker"}

> <synonyms>
{AKOS026750529,A808815,"Ivabradine R-Isomer HCl","Ivabradine RIsomer HCl",148849-68-7,148849687,"Ivabradin D3 HCl","ent-Ivabradine Hydrochloride","entIvabradine Hydrochloride",AKOS015951195,AK-46411,A
K46411,DS-002722,DS002722,FT-0659345,FT0659345,FT-0670577,FT0670577,T2535,S2086,"Ivabradine hydrochloride","Ivabradine HCl"}

> <pdid>
PD000477

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53394924,22034064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  1  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16899

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
SCR7

> <ctcr_id>
12031

> <supplier_cmpd_id>
T3340

> <smiles>
c1(c(c(=O)[nH]c(=S)[nH]1)/N=C/c1ccccc1)/N=C/c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCR7,SCR-7,1533426-72-0,1533426720,"4(1H)-Pyrimidinone, 2,3-dihydro-5,6-bis((phenylmethylene)amino)-2-thioxo-","4(1H)Pyrimidinone, 2,3dihydro5,6bis((phenylmethylene)amino)2thioxo",1417353-16-2,141735
3162,"5,6-bis((E)-benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one","5,6bis((E)benzylideneamino)2thioxo2,3dihydropyrimidin4(1H)one",AOB2398,AKOS026750184,ZINC210801620,ZINC301054851,AK174235,
5,6-b,6b,T3340}

> <pdid>
PD012816

> <targets>
{"DNALigase IV"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{91885409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16900

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Biochanin A

> <ctcr_id>
2526

> <supplier_cmpd_id>
T2859

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{CYP19A1,CYP1B1,CA7,FABZ,CA12,CBR1,HSD17B2,SMN1,RORC,HPGD,KMT2A,MEN1,RECQL,MAPT,HIF1A,ALDH1A1,ALOX12,MAOA,MAOB,MAPK1,CA4,KDM4E,CYP2C19,FFP,NPC1,RELA,HSD17B3,EGFR,LOX1.1,LMNA,HSD17B10,FTL,TP53,CYP3A4,R
AB9A,CYP2D6,DRD5,AKR1B10,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Cytochrome P450",Lyase,Oxidoreductase,Re
ader,"Nuclear receptor",Kinase,Eraser,Transferase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 19","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Nucle
ar hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Nuclear hormone rece
ptor subfamily 3","Cytochrome P450 family 19A","Cytochrome P450 family 1B","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Jumonji domain-containing","Cytoch
rome P450 family 2C","TK protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Nuclear hormone receptor subfamily 3 group B","Cytochrome P450 19A1","Cytoc
hrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Tyrosine protein kinase EGFR family","Cytochrome P450 3A4","Cytochrome
 P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear hormone receptor subfamily 3 group B member 1","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes"
,"SLC superfamily of solute carriers","Catalytic receptors","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP1 family","Prostaglandin synthases","1F. Retinoic acid-relate
d orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","Receptor ki
nases","CYP3 family","Dopamine receptors","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","T
ype I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Neuronal System","Cellular responses to external stimuli","Immune System","Transport of small molecules","Signal Transduction","Cell 
Cycle","Vesicle-mediated transport",Disease,"Biological oxidations","Reversible hydration of carbon dioxide","Metabolism of lipids","Metabolism of non-coding RNA","RNA Polymerase II Transcription","Tr
ansmission across Chemical Synapses","Cellular responses to stress","Innate Immune System","O2/CO2 exchange in erythrocytes","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR
",Mitotic,"Metabolism of amino acids and derivatives","Membrane Trafficking","Cell Cycle Checkpoints","Signaling by Rho GTPases","Infectious disease","Metabolism of vitamins and cofactors","Phase I - 
Functionalization of compounds","Fatty acid metabolism","Metabolism of steroids","snRNP Assembly","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotran
smitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Plasma lipoprotein cleara
nce","GPCR downstream signalling","M Phase","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Leishmania infection","Metabo
lism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Biosynthesis of DHA-d
erived SPMs","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","T
oll Like Receptor 5 (TLR5) Cascade","LDL clearance","Fatty acyl-CoA biosynthesis","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","p53-Dependent 
G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Retinoid metabolism and transport","Nuclear Receptor transcription pathway","Transcriptional regulation by 
RUNX2","Endogenous sterols","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Synthesis of very long-chain fatty acyl-CoAs","Gastrin-CREB signalling pat
hway via PKC and MAPK","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection",
"Regulation of RUNX2 expression and activity","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","CYP2E1 reactions","TAK1 activates NFkB by pho
sphorylation and activation of IKKs complex","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-infl
ammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{CYP19A1,ESRRA,ESRRB,ESRRG,FASN}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{491-80-5,491805,Biochanin,4'-Methylgenistein,4'Methylgenistein,"5,7-Dihydroxy-4'-methoxyisoflavone","5,7Dihydroxy4'methoxyisoflavone","5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one","5,7Dihydrox
y3(4methoxyphenyl)4Hchromen4one",olmelin,Pratensol,4-Methylgenistein,4Methylgenistein,"Genistein 4-methyl ether","Genistein 4methyl ether",4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,7-dihydroxy-3-(4-m,
7dihydroxy3(4m,T2859,S2377,"Biochanin A"}

> <pdid>
PD001613

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2623    2.2495    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5625   -0.0216    0.0000 C   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    9.0995    5.2388    0.0000 O   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16901

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
(-)-3,5-Dicaffeoyl quinic acid

> <ctcr_id>
12032

> <supplier_cmpd_id>
TL0005

> <smiles>
OC1[C@@H](CC(O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{),"Isochlorogenic acid A","3,5-Dicaffeoylquinic acid","3,5Dicaffeoylquinic acid",2450-53-5,2450535,89919-62-0,89919620,"3,5-DCQA","3,5DCQA","3,5-Di-O-caffeoylquinic acid","3,5DiOcaffeoylquinic acid",
"3,5-di-O-caffeoyl quinic acid","3,5diOcaffeoyl quinic acid","Quinic acid 3,5-di-O-caffeate","Quinic acid 3,5diOcaffeate",CHEMBL249447,"3,5-Dicaffeoyl-epi-quinic acid","3,5Dicaffeoylepiquinic acid",CH
EMBL4289566,CHEBI:6575,T5098,TL0005,"(-)-3,5-Dicaffeoyl quinic acid"}

> <pdid>
PD012056

> <targets>
{"tRNA synthetase of Giardia lamblia"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{6474310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.3991  -13.3044    0.0000 C   0  0
    1.0960  -13.4245    0.0000 C   0  0
    1.9490  -12.1896    0.0000 N   0  0
    3.4443  -12.3076    0.0000 C   0  0
    4.2942  -11.0717    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    2.1534   -9.5996    0.0000 C   0  0
    1.3035  -10.8356    0.0000 C   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  2  0
 32 18  1  0
 32 33  1  0
 33 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16902

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
AEE788

> <ctcr_id>
7140

> <supplier_cmpd_id>
T2116

> <smiles>
CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3

> <pd_targets>
{RET,EGFR,KDR,ERBB2,ERBB3,ERBB4,FLT1,YES1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src
 family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal 
growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Neuronal System",Disease,"Nervous system development","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapse
s","Infectious disease","Axon guidance","GPCR downstream signalling","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","RET signaling","G alp
ha (q) signalling events","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Semaphorin intera
ctions","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","VEGF binds to VEGFR leading to receptor dimerization","Anti-infl
ammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","EGFR Transactivation by Gastrin","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Sema4D induced 
cell migration and growth-cone collapse"}

> <broad_targets>
{EGFR,ERBB2,ERBB4,FGFR2,FGFR3,KDR}

> <broad_moa>
{"EGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EE788 (NVPAEE788",497839-62-0,497839620,AEE788,AEE-788,"AEE 788",NVP-AEE788,NVPAEE788,"AEE788 (NVP-AEE788)","AEE788 (NVPAEE788)",UNII-F9JLR95I3I,UNIIF9JLR95I3I,GNF-Pf-5343,GNFPf5343,F9JLR95I3I,NVP-A
EE-788,C27H32N6,AEE,cc-434,cc434,MLS006011277,SCHEMBL613756,CHEMBL587723,GTPL7643,BDBM26105,CHEBI:40629,AEE788/,"AEE788; NVP-","AEE788; NVP",S1486}

> <pdid>
PD011169

> <targets>
{EGFR(HER),HER2,EGFR,Flt,VEGFR}

> <classes>
{}

> <pubchem_cids>
{10297043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

101105  0  0  1  0            999 V2000
   11.7163   -8.2298    0.0000 C   0  0
   10.4142   -7.4851    0.0000 C   0  0  1  0  0  0
   10.4085   -5.9851    0.0000 O   0  0
    9.1178   -8.2413    0.0000 C   0  0  2  0  0  0
    7.8165   -7.4936    0.0000 N   0  0
    7.8125   -5.9928    0.0000 C   0  0
    9.1097   -5.2397    0.0000 O   0  0
    6.5112   -5.2450    0.0000 C   0  0  2  0  0  0
    5.2139   -5.9981    0.0000 C   0  0
    6.5071   -3.7442    0.0000 C   0  0  2  0  0  0
    7.8044   -2.9911    0.0000 O   0  0
    5.2058   -2.9965    0.0000 C   0  0  2  0  0  0
    3.9086   -3.7496    0.0000 C   0  0
    5.2018   -1.4957    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4870    0.0000 O   0  0
    6.4950    0.7599    0.0000 C   0  0  1  0  0  0
    5.1937    1.5076    0.0000 N   0  0
    3.8950    0.7553    0.0000 C   0  0
    3.8976   -0.7447    0.0000 O   0  0
    2.5937    1.5031    0.0000 C   0  0
    1.2977    0.7477    0.0000 N   0  0
   -0.0044    1.4924    0.0000 C   0  0
   -0.0106    2.9924    0.0000 N   0  0
    1.2854    3.7477    0.0000 C   0  0
    1.2792    5.2477    0.0000 N   0  0
    2.5875    3.0031    0.0000 C   0  0
    3.8834    3.7584    0.0000 C   0  0
   -1.3026    0.7393    0.0000 C   0  0
   -2.6052    1.4848    0.0000 C   0  0
   -3.9026    0.7302    0.0000 C   0  0
   -5.2044    1.4753    0.0000 O   0  0
   -3.8973   -0.7697    0.0000 N   0  0
   -1.3005   -0.7615    0.0000 N   0  0
   -2.5987   -1.5146    0.0000 C   0  0
   -2.5965   -3.0154    0.0000 C   0  0  2  0  0  0
   -1.2962   -3.7632    0.0000 N   0  0
   -3.8947   -3.7685    0.0000 C   0  0
   -3.8926   -5.2685    0.0000 O   0  0
   -5.1951   -3.0208    0.0000 N   0  0
    7.7929    1.5134    0.0000 C   0  0
    7.7869    3.0142    0.0000 O   0  0
    9.0832    3.7705    0.0000 C   0  0
   10.3843    3.0239    0.0000 O   0  0
   11.6814    3.7772    0.0000 C   0  0
   12.9815    3.0275    0.0000 C   0  0
   12.9832    1.5275    0.0000 O   0  0
   11.6775    5.2772    0.0000 C   0  0
   12.9746    6.0305    0.0000 O   0  0
   10.3766    6.0239    0.0000 C   0  0
   10.3727    7.5239    0.0000 O   0  0
    9.0795    5.2705    0.0000 C   0  0
    7.7763    6.0150    0.0000 O   0  0
    7.7684    7.5158    0.0000 C   0  0
    9.0651    8.2700    0.0000 O   0  0
    9.0603    9.7700    0.0000 C   0  0
   10.3592   10.5219    0.0000 C   0  0
   10.3585   12.0219    0.0000 O   0  0
    7.7589   10.5159    0.0000 C   0  0
    7.7541   12.0159    0.0000 O   0  0
    6.4623    9.7618    0.0000 C   0  0
    5.1586   10.5053    0.0000 O   0  0
    3.8623    9.7490    0.0000 C   0  0
    2.5594   10.4921    0.0000 O   0  0
    3.8697    8.2490    0.0000 N   0  0
    6.4670    8.2618    0.0000 C   0  0
    5.1704    7.5077    0.0000 O   0  0
    9.0953    0.7674    0.0000 C   0  0
   10.4460    1.3899    0.0000 C   0  0
   11.4509    0.2763    0.0000 N   0  0
   10.7023   -1.0235    0.0000 C   0  0
    9.2347   -0.7133    0.0000 N   0  0
    9.1218   -9.7421    0.0000 C   0  0
    7.8246  -10.4952    0.0000 O   0  0
   10.4231  -10.4899    0.0000 N   0  0
   10.4272  -11.9907    0.0000 C   0  0
   11.7285  -12.7384    0.0000 C   0  0
   11.7325  -14.2392    0.0000 C   0  0
   12.9466  -15.0983    0.0000 N   0  0
   12.4840  -16.5252    0.0000 C   0  0
   10.9840  -16.5261    0.0000 C   0  0
   10.5195  -15.0998    0.0000 S   0  0
   13.3669  -17.7387    0.0000 C   0  0
   14.8462  -17.8355    0.0000 N   0  0
   15.1977  -19.2937    0.0000 C   0  0
   13.9194  -20.0786    0.0000 C   0  0
   12.7779  -19.1054    0.0000 S   0  0
   16.5812  -19.8687    0.0000 C   0  0
   17.7720  -18.9566    0.0000 O   0  0
   16.7763  -21.3568    0.0000 N   0  0
   18.1621  -21.9328    0.0000 C   0  0
   18.3572  -23.4209    0.0000 C   0  0
   19.7431  -23.9969    0.0000 C   0  0
   19.9382  -25.4850    0.0000 S   0  3
   21.3233  -26.0607    0.0000 C   0  0
   18.7473  -26.3971    0.0000 C   0  0
   40.9423   -0.3667    0.0000 O   0  0
   40.9423   -1.8667    0.0000 S   0  0
   39.6430   -2.6163    0.0000 O   0  0
   42.2416   -2.6163    0.0000 O   0  0
   40.9423   -3.3667    0.0000 O   0  5
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
 38 40  1  0
 17 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 61 66  1  0
 66 54  1  0
 66 67  1  0
 41 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 68  1  0
  4 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 78  1  0
 80 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 83  1  0
 85 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 97 98  1  0
 98 99  2  0
 98100  2  0
 98101  1  0
M  CHG  2  94   1 101  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16903

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Bleomycin Sulfate

> <ctcr_id>
2562

> <supplier_cmpd_id>
T6116

> <smiles>
C[C@@H](O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NC[C@H](N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC
[S+](C)C.OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{Bleo,"Bleomycin sulfate",NSC125066,NSC-125066,CHEMBL1977624,"Blenoxane (TN) (Bristol Meyers)",125066,"NSC 125066"}

> <pdid>
PD003687

> <targets>
{}

> <classes>
{"DNA metabolism inhibitor"}

> <pubchem_cids>
{54608728}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    8.9837   -4.5059    0.0000 Cl  0  0
    2.5912   -7.5086    0.0000 C   0  0
    2.5917   -6.0086    0.0000 C   0  0
    1.2926   -5.2586    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16904

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
ZM 39923 hydrochloride

> <ctcr_id>
1489

> <supplier_cmpd_id>
T2460

> <smiles>
Cl.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc3ccccc3

> <pd_targets>
{ALOX12,MAPT,LEF,TP53,JAK1,JAK3,HIF1A,ALDH1A1,CYP3A4,CYP2C9,TGM2,HSD17B10,CYP2C19,RORC,CYP1A2,ALOX15,THPO,CYP2D6,NFKB1,FFP,REP,MAPK1,EGFR,KDM4E,HPGD,LMNA,BLM,FTL,TGR,HSP90AA1,PMP22,POLB,AMPC,GMNN,ATM,
MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other nuclear protein",Protease,Kinase,Oxidoreductase,"Cytochrome P450",Aminoacyltransferase,"Nu
clear receptor",Transferase,Eraser,Hydrolase,"Metallo protease","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein-glutamine glutamyl-transferase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 1","Lysine demethylase","Metallo protease MAE clan","TK protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytoch
rome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 2D","CMGC protein kinase group","Jumonji domain-containing","Atypical protein ki
nase group","Metallo protease M34 family","Tyrosine protein kinase JakA family","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Tyrosine protein kinase EGFR family","Atypical protein kinase PIKK family","CMGC protei
n kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Catalytic receptors","Cytochrome P450","2.3.2.- Aminoacyltransferases","Nuclear hormone receptors","Anti-infective targets","Kinases (
EC 2.7.x.x)","Chromatin modifying enzymes","Heat shock proteins",Lipoxygenases,"Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","2.3.2.13 Transglutaminases","1F. Retinoic acid-
related orphans","CYP1 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Prostaglandin synthases",Atypical,"TK: Tyrosine kinase","Corona
virus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","Recepto
r tyrosine kinases (RTKs)","Other PIKK family kinases","FRAP subfamily","Janus kinase (JakA) family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)",Hemostasis,"Signal Transduction","DNA Repair","Vesicle-med
iated transport","Developmental Biology","Metabolism of lipids","Transmission across Chemical Synapses","Infectious disease","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Cellular re
sponses to stress","Biological oxidations","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Innate Immune System","Signa
ling by GPCR",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Nervous system development","Base Excision Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotran
smitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Interferon Signaling","Signaling by Interleukins","Cellular response to 
hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Generic Transcription Pathway","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Toll-like Rece
ptor Cascades","GPCR downstream signalling","M Phase","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myel
ination","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Uptake and function o
f anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Antiviral mechanism by IFN-stimulated genes","Interleukin-2 family signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible
 Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Interleukin-1 family signaling","SARS-CoV-2 
Infection","Toll Like Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi A
ssociated Vesicle Biogenesis","G2/M Transition","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Transcriptional Regulation by TP53","Biosynthesis of D
PAn-3 SPMs","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","ISG15 antiviral mechanism","Interleukin-15 signaling","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates
 Immune Response and Cell Migration","Interleukin-1 signaling","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC a
nd MAPK","Biosynthesis of D-series resolvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Centrosome maturation","PCNA-Dependent Long Patch Base Excision Repair","Activation of th
e pre-replicative complex","Regulation of TP53 Activity","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs",
"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Replicatio
n of the SARS-CoV-2 genome","MAP kinase activation","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Loss of proteins required for int
erphase microtubule organization from the centrosome","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP ki
nases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","ERK/
MAPK targets","ERKs are inactivated"}

> <broad_targets>
{JAK1,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"ZM 39923 hydrochloride",1021868-92-7,1021868927,58753-54-1,58753541,"ZM 39923 HCl","jak3 inhibitor iv","ZM39923 hydrochloride","ZM39923 (hydrochloride)","ZM 39923","ZM39923 HCl",CHEMBL538798,"3-(ben
zyl(isopropyl)amino)-1-(naphthalen-2-yl)propan-1-one hydrochl","3(benzyl(isopropyl)amino)1(naphthalen2yl)propan1one hydrochl",T2460,"EMD 420121",1367,S8004,420121}

> <pdid>
PD048975

> <targets>
{"JAK Kinase",JAK,JAK3}

> <classes>
{JAK/STAT,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{176406,74765369}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.7206    3.7070    0.0000 C   0  0
    1.9685    5.0048    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 11  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16905

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
Enrofloxacin

> <ctcr_id>
602

> <supplier_cmpd_id>
T1617

> <smiles>
CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4

> <pd_targets>
{LMNA,HPGD,KDM4E,ALDH1A1,SKA,MAPT,HSD17B10}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Other cytosolic protein",Eraser,Oxidoreductase,Kinase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System",Mitotic,"Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","M Phase","Biosynt
hesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism",
"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Enrofloxacin,93106-60-6,93106606,Baytril,Enrofloxacine,CFPQ,"BAY VP 2674",Enrofloxacino,Enrofloxacinum,Enroxil,UNII-3DX3XEK1BN,UNII3DX3XEK1BN,"Baytril (TN)",N-Ethylciprofloxacin,NEthylciprofloxacin,E
RFX,C19H22FN3O3,3DX3XEK1BN,MLS000069441,CHEBI:35720,MFCD00792463,"BAY Vp 2674;PD160788",T1617,SAM001246856,1503721,CPD000059011,ENROFLOXACIN}

> <pdid>
PD000881

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6957639,71188}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.0003   -1.0989    0.0000 C   0  0
    8.7088   -1.8618    0.0000 C   0  0
    7.4166   -2.6251    0.0000 C   0  0
    7.4315   -4.1250    0.0000 C   0  0
    6.1400   -4.8880    0.0000 C   0  0
    4.8336   -4.1509    0.0000 C   0  0
    4.8185   -2.6510    0.0000 C   0  0
    3.5128   -1.9110    0.0000 N   0  0
    3.5000   -0.4100    0.0000 C   0  0
    4.7900    0.3300    0.0000 N   0  0
    4.7900    1.8300    0.0000 C   0  0
    3.5000    2.5700    0.0000 N   0  0
    2.1900    1.8300    0.0000 C   0  0
    0.8900    2.5700    0.0000 C   0  0
   -0.3800    1.8300    0.0000 C   0  0
   -1.8300    2.2000    0.0000 O   0  0
   -2.1500    3.7200    0.0000 C   0  0
   -3.6500    3.7400    0.0000 C   0  0
   -3.8600    2.2500    0.0000 O   0  0
   -5.4200    1.8000    0.0000 C   0  0
   -5.4000    0.1900    0.0000 C   0  0
   -3.7500   -0.1100    0.0000 O   0  0
   -3.6400   -1.6200    0.0000 C   0  0
   -2.0200   -1.5900    0.0000 C   0  0
   -1.8000    0.0000    0.0000 O   0  0
   -0.3800    0.3300    0.0000 C   0  0
    0.8900   -0.4100    0.0000 C   0  0
    2.1900    0.3300    0.0000 C   0  0
    6.1101   -1.8881    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 15  2  0
 26 27  1  0
 27 28  2  0
 28  9  1  0
 28 13  1  0
  7 29  2  0
 29  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16906

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Icotinib

> <ctcr_id>
5539

> <supplier_cmpd_id>
T6153

> <smiles>
C#Cc1cccc(Nc2ncnc3cc4OCCOCCOCCOc4cc23)c1

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Icotinib,610798-31-7,610798317,Conmana,BPI-2009,BPI2009,UNII-9G6U5L461Q,UNII9G6U5L461Q,CHEMBL2087361,9G6U5L461Q,Lcotinib,Icotinib(Lcotinib),"icotinib,BPI-2009H","icotinib,BPI2009H",GTPL7641,SCHEMBL58
43603,DTXSID20209952,EX-A306,EXA306,HMS3651F12,4-((3-ethynylphenyl)amino)-6,4((3ethynylphenyl)amino)6,7-benzo-12-crown-4-qui,7benzo12crown4qui,T6153,S2922}

> <pdid>
PD010514

> <targets>
{EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{22024915}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16907

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Ciprofloxacin hydrochloride

> <ctcr_id>
3043

> <supplier_cmpd_id>
T0250

> <smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,ALDH1A1,CYP1A2,PARC,PARE,TOP2B,MDTK,KDM4E,HRH3,HPGD,LMNA,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Oxidoreductase,Isomerase,"Ligand-gated ion channel","Cytochrome P450","Primary active transporter",
Eraser,"Family A G protein-coupled receptor",Protease,"GABA-A receptor","Cytochrome P450 family 1","ATP-binding cassette","Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine prote
ase","Cytochrome P450 family 1A","ABCB subfamily","Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 1A1","Histamine receptor","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP1 family","1.14.11.- Histone demethylases","Histamine re
ceptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction","Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Post-translational protein modification","Signaling by GPCR
","Metabolism of lipids",Mitotic,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","G0 and Early G1",Xenobiotics,"SUMOylation of DNA replication proteins","Amine ligand-binding receptors","Biosynthesis of D-
series resolvins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Nu
clear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Cipro,A841426,1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-iumyl)-3-quinolinecarboxylate,1cyclopropyl6fluoro4oxo7(1piperazin4iumyl)3quinolinecarboxylate,"Cipro XR",ciprofloxacin,85721-33-1,85721331,
Ciprobay,Ciprofloxacine,Ciproxan,Ciprofloxacina,"Cipro IV",Ciprofloxacino,Ciprofloxacinum,Ciproflox,Ciproxina,BAY,T1640,T0250,1503614,Ciprofloxacin,"Ciprofloxacin hydrochloride",CIPROFLOXACIN}

> <pdid>
PD000974

> <targets>
{}

> <classes>
{fungicide,antibacterial}

> <pubchem_cids>
{4011971,2764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    7.6894   -3.0057    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16908

> <plate>
PLATE 002

> <well>
C12

> <supplier_cmpd_name>
Lidocaine Hydrochloride hydrate

> <ctcr_id>
2126

> <supplier_cmpd_id>
T1144L

> <smiles>
Cl.CCN(CC)CC(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN2A,AMPC,SCN1A,SCN3A,MAPK1,SCN9A,SCN5A,MAPT,LMNA,CHRM1,SCN4A,SCN10A,ALDH1A1,CYP3A4,GAA,BLM,SCN11A,SCN7A,SCN8A,EGFR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Voltage-gated ion channel",Hydrolase,Kinase,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrom
e P450","Voltage-gated sodium channel","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A
","TK protein kinase group","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Catalytic receptors","Voltage-gated sodium
 channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP3 family","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinas
e","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"DNA Repair","Nervous system development","Innate Immune System","Transmission across C
hemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Break Repair","Axon guidance","Toll-like Receptor Cascades","Ne
urotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","D
iseases of carbohydrate metabolism","Homology Directed Repair","GPCR downstream signalling","L1CAM interactions","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic ev
ents","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","G alpha (q) signalling events","Interaction between L1 and Ankyrins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Mitoti
c Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","HDR through Homologous Recombination (HRR)","Gastrin-CREB signalling pathway via PKC a
nd MAPK","MAP kinase activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA P
airing and Strand Exchange","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous 
DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,SCN10A,SCN5A,SCN9A}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{Lidocaton,LIDOPEN,"Lidocaine hydrochloride anhydrous",CHEBI:50512,"2-Diethylamino-2',6'-acetoxylidide hydrochloride","2Diethylamino2',6'acetoxylidide hydrochloride","alpha-Diethylamino-2,6-acetoxylid
ine hydrochloride","alphaDiethylamino2,6acetoxylidine hydrochloride","Alphacaine N","Alphacaine SP",omega-Diethylamino-2,omegaDiethylamino2,6-dime,6dime,T1144L,T1144,1500689,Prestw-50,"Lidocaine Hydro
chloride hydrate","Lidocaine hydrochloride","LIDOCAINE HYDROCHLORIDE"}

> <pdid>
PD003120

> <targets>
{}

> <classes>
{"anesthetic (local)",antiarrhythmic}

> <pubchem_cids>
{49852294,6314,657223}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15  3  1  0
 15  8  1  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16909

> <plate>
PLATE 002

> <well>
C13

> <supplier_cmpd_name>
Voxtalisib

> <ctcr_id>
12033

> <supplier_cmpd_id>
T7014

> <smiles>
CCN1C(=O)C(=CC2=C(C)N=C(N)N=C12)C1=CC=NN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{voxtalisib,934493-76-2,934493762,SAR245409,UNII-CVL1685GPH,UNIICVL1685GPH,"Voxtalisib (XL765, SAR245409)",CVL1685GPH,"2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido(2,3-d)pyrimidinone","2amino
8ethyl4methyl6(1Hpyrazol5yl)7pyrido(2,3d)pyrimidinone","2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido(2,3-d)pyrimidin-7-one","2amino8ethyl4methyl6(1Hpyrazol5yl)pyrido(2,3d)pyrimidin7one",V,T7014,
Voxtalisib}

> <pdid>

> <targets>
{mTOR,PI3K,DNA-PK,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{DNA Damage/DNA Repair,PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{16123056}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0685    5.2795    0.0000 C   0  0
    9.0758    3.7795    0.0000 N   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    3.8837    8.2630    0.0000 Cl  0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16910

> <plate>
PLATE 002

> <well>
C14

> <supplier_cmpd_name>
Sapitinib

> <ctcr_id>
1497

> <supplier_cmpd_id>
T6092

> <smiles>
CNC(=O)CN1CCC(CC1)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC

> <pd_targets>
{ERBB3,EGFR,ERBB2,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System","Intracellular signaling by second messengers","Signaling by GPCR","Nervous system development","Transmission across Chemical Synapses"
,"PIP3 activates AKT signaling","GPCR downstream signalling","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Negative regulation of the PI3K/AKT network","G alpha (q
) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Gastrin-CREB signalling pathway via PKC and MAPK
","Sema4D in semaphorin signaling","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation"}

> <broad_targets>
{EGFR,ERBB2,ERBB3}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Sapitinib,AZD8931,848942-61-0,848942610,AZD-8931,"AZD8931 (Sapitinib)",Sapitinib(AZD8931),UNII-3499328002,UNII3499328002,CHEMBL2408045,"Sapitinib (AZD-8931)","Sapitinib (AZD8931)","Sapitinib (INN)","
Sapitinib (WHO-DD)","Sapitinib (WHODD)",sapitinibum,"AZD 8931",AZD-8931(Sapitinib),AZD8931(Sapitinib),cc-427,cc427,MLS006011283,SCHEMBL202358,T6092,S2192}

> <pdid>
PD010834

> <targets>
{EGFR,HER2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{11488320}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16911

> <plate>
PLATE 002

> <well>
C15

> <supplier_cmpd_name>
Gemcitabine

> <ctcr_id>
2701

> <supplier_cmpd_id>
T0251

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 51  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 N   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
   -1.2982   -3.7531    0.0000 N   0  0
   -1.2961   -5.2539    0.0000 C   0  0
   -2.5925   -6.0085    0.0000 C   0  0
   -2.5873   -7.5085    0.0000 C   0  0
   -1.2857   -8.2540    0.0000 C   0  0
    0.0108   -7.4995    0.0000 C   0  0
    0.0056   -5.9995    0.0000 C   0  0
   -1.2805   -9.7540    0.0000 F   0  0
   -3.8837   -8.2630    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 O   0  0
    2.6531    3.1237    0.0000 C   0  0
   10.0607   -1.7341    0.0000 C   0  0
    8.7607   -2.4841    0.0000 C   0  0
    8.7592   -3.9849    0.0000 C   0  0
    7.4600   -4.7345    0.0000 O   0  0
   10.0578   -4.7358    0.0000 O   0  0
   11.3606   -2.4841    0.0000 C   0  0
   12.6599   -1.7345    0.0000 O   0  0
   11.3606   -3.9841    0.0000 O   0  0
   19.0606   -1.7341    0.0000 C   0  0
   17.7606   -2.4841    0.0000 C   0  0
   17.7592   -3.9849    0.0000 C   0  0
   16.4599   -4.7345    0.0000 O   0  0
   19.0577   -4.7358    0.0000 O   0  0
   20.3606   -2.4841    0.0000 C   0  0
   21.6599   -1.7345    0.0000 O   0  0
   20.3606   -3.9841    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 14 19  1  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  3 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16912

> <plate>
PLATE 002

> <well>
C16

> <supplier_cmpd_name>
Afatinib Dimaleate

> <ctcr_id>
11187

> <supplier_cmpd_id>
T1773

> <smiles>
c12cc(c(cc1c(ncn2)Nc1cc(c(cc1)F)Cl)NC(=O)/C=C/CN(C)C)O[C@H]1CCOC1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AFATINIB DIMALEATE",850140-73-7,850140737,"Afatinib (diMaleate)",Gilotrif,"Afatinib maleate",UNII-V1T5K7RZ0B,UNIIV1T5K7RZ0B,"Afatinib dimaleate (USAN)",V1T5K7RZ0B,"BIBW 2992MA2","Afatinib (BIBW2992)
 Dimaleate","BIBW2992 MA2",CHEBI:76003,"850140-73-7 (dimalea","850140737 (dimalea",T1773,"Afatinib Dimaleate"}

> <pdid>

> <targets>
{EGFR,HER2,"EGFR (L858R)","EGFR (L858R/T790M)","EGFR (wt)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{15606394}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16913

> <plate>
PLATE 002

> <well>
C17

> <supplier_cmpd_name>
2'-Deoxyuridine

> <ctcr_id>
7994

> <supplier_cmpd_id>
T1721

> <smiles>
OCC1OC(CC1O)N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Deoxyribose uracil",2'-Desoxyuridine,2'Desoxyuridine,"Uridine, 2'-deoxy-","Uridine, 2'deoxy",2-Deoxyuridine,2Deoxyuridine,dURD,NSC23615,Desoxyuridine,"Uracil desoxyuridine","NSC 23615",(3'-13C)2'-DE
OXYURIDINE,(3'13C)2'DEOXYURIDINE,2'-Deowyuridine,2'Deowyuridine,369656-76-8,369656768,ACMC-209rv7,ACMC209rv7,"(1',2',3',4',5'-13C5)2'-DEOXYURIDINE","(1',2',3',4',5'13C5)2'DEOXYURIDINE",1-(2-d,1(2d,T17
21,2'-Deoxyuridine}

> <pdid>
PD055897

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{640}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 40  0  0  1  0            999 V2000
    8.8982   -2.9974    0.0000 Cl  0  5
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 N   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7897   -3.0041    0.0000 C   0  0
   -7.7876   -1.5032    0.0000 C   0  0
   -9.0841   -0.7487    0.0000 C   0  0
   -9.0789    0.7513    0.0000 C   0  0
   -7.7773    1.4968    0.0000 C   0  0
   -6.4808    0.7424    0.0000 C   0  0
   -6.4860   -0.7576    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    6.3982   -2.9974    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 10 38  1  0
M  CHG  4   1  -1  19   1  20  -1  39   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16914

> <plate>
PLATE 002

> <well>
C18

> <supplier_cmpd_name>
Benidipine hydrochloride

> <ctcr_id>
7574

> <supplier_cmpd_id>
T6227

> <smiles>
[Cl-].COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+]([O-])=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C.[H+]

> <pd_targets>
{CACNA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,CACNA1B,CACNA1G,CACNA1H,CACNA1I,ABCB1}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Primary active transporter","Voltage-gated calcium channel","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated calcium channels","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System","Developmental Biology",Metabolism,"Transmission across Chemical Synapses","Nervous system development","Abacavir transport and metabolism","Presynaptic depolarization and calcium c
hannel opening","Axon guidance","Abacavir transmembrane transport","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{CACNA1C,CACNA1G}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"benidipine hydrochloride",91599-74-5,91599745,"BENIDIPINE HCl","Benidipine (hydrochloride)","rac Benidipine hydrochloride",KW-3049,KW3049,"KW 3049","91599-74-5 (HCl)","91599745 (HCl)",105979-17-7,10
5979177,C28H31N3O6.HCl,"(+-)-Benidipine hydrochloride","(+)Benidipine hydrochloride",129262-07-3,129262073,NCGC00185768-01,NCGC0018576801,Benidipin,S2017,"Benidipine HCl"}

> <pdid>
PD008992

> <targets>
{"Calcium Channel"}

> <classes>
{}

> <pubchem_cids>
{656667,67108126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 C   0  0
   -6.3128   -0.5034    0.0000 N   0  0
   -1.2962   -3.7484    0.0000 F   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 S   0  0
    2.5550    4.4193    0.0000 C   0  0
    4.0558    4.4171    0.0000 N   0  0
    4.8104    5.7135    0.0000 C   0  0
    6.3104    5.7083    0.0000 C   0  0
    7.0559    4.4067    0.0000 N   0  0
    6.3014    3.1102    0.0000 C   0  0
    4.8014    3.1155    0.0000 C   0  0
    8.5567    4.3984    0.0000 C   0  0
    9.3008    3.0950    0.0000 C   0  0
   10.5494    2.4154    0.0000 C   0  0
    9.2451    1.6745    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16915

> <plate>
PLATE 002

> <well>
C19

> <supplier_cmpd_name>
PI3065

> <ctcr_id>
11407

> <supplier_cmpd_id>
T2083

> <smiles>
c1(c2c(nc(n1)c1c(ccc3c1cc[nH]3)F)cc(s2)CN1CCN(CC1)CC1CC1)N1CCOCC1

> <pd_targets>
{PIK3CA,PIK3R1,PIK3CB,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Signaling by Interleukins","Insulin receptor sign
alling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Interleukin receptor SHC signaling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI-3065,PI3065,955977-50-1,955977501,"PI 3065",CHEMBL4450504,GTPL8242,SCHEMBL2468696,EX-A531,EXA531,AOB87791,BCP12801,BDBM50507818,MFCD28167771,s7623,AKOS025404833,ZINC144899724,CCG-269751,CCG269751,
LM-3414,LM3414,PI-3065|PI3065,PI3065|PI3065,NCGC00386429-03,NCGC0038642903,AC-30278,AC30278,AK174780,AS-55952,AS55952,DA-40130,DA40130,H,T2083}

> <pdid>
PD013000

> <targets>
{PI3K,DNA-PK,mTOR,p110¦Á,p110¦Â,p110¦Ä}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{24937012}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    5.1852    3.0091    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 N   0  0
   -2.6029   -5.9994    0.0000 C   0  0
   -2.7459   -7.4798    0.0000 N   0  0
   -4.2142   -7.7865    0.0000 C   0  0
   -4.9597   -6.4849    0.0000 C   0  0
   -3.9522   -5.3737    0.0000 O   0  0
   -3.3186   -8.9898    0.0000 C   0  0
   -5.7086   -7.9160    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    9.0920    0.7680    0.0000 C   0  0
   10.3911    1.5180    0.0000 C   0  0
   11.6901    0.7680    0.0000 C   0  0
   13.1158    1.2315    0.0000 N   0  0
   13.9975    0.0179    0.0000 C   0  0
   13.1158   -1.1956    0.0000 N   0  0
   11.6901   -0.7320    0.0000 N   0  0
   10.3911   -1.4820    0.0000 C   0  0
    9.0920   -0.7320    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 22 25  1  0
 22 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  1  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16916

> <plate>
PLATE 002

> <well>
C20

> <supplier_cmpd_name>
Irbinitinib

> <ctcr_id>
11518

> <supplier_cmpd_id>
T2364

> <smiles>
Cc1c(ccc(c1)Nc1ncnc2c1cc(cc2)NC1=NC(CO1)(C)C)Oc1cc2ncnn2cc1

> <pd_targets>
{EGFR,ERBB4,ERBB2,ERBB3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Developmental Biology","Signaling by GPCR","Transmission across Chemical Synapses","Nervous system development","Intracellular signaling by second messengers"
,"GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","PIP3 activates AKT signaling","G alpha (q) signalling events","Activation of NMDA recep
tors and postsynaptic events","Semaphorin interactions","Negative regulation of the PI3K/AKT network","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","Sema4D 
in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EGFR Transactivation by Gastrin","Long-term potentiation","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Tukysa (TN)",Irbinitinib,Tucatinib,937263-43-9,937263439,ONT-380,ONT380,6-DIAMINE,6DIAMINE,UNII-234248D0HH,UNII234248D0HH,234248D0HH,"Irbinitinib; ARRY-380; ONT-380","Irbinitinib; ARRY380; ONT380",I
rbitinib,Tukysa,"ONT 380",ONT-380;Tucatinib,ONT380;Tucatinib,"Tucatinib (USAN/INN)","Tucatinib (USAN:INN)",Irbinitinib(ARRY-380),Irbinitinib(ARRY380),Irb,T2364}

> <pdid>
PD056028

> <targets>
{HER2,EGFR,HER2/ErbB2,"p95 HER2"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{51039094}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    9.1021   -3.7352    0.0000 C   0  0
    7.8015   -2.9878    0.0000 C   0  0
    6.5040   -3.7405    0.0000 C   0  0
    5.2034   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4978   -0.7405    0.0000 C   0  0
    7.7984   -1.4879    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.5988    0.0025    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.9273   -7.4603    0.0000 N   0  0
   -4.4196   -7.6120    0.0000 S   0  0
   -5.0250   -6.2395    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16917

> <plate>
PLATE 002

> <well>
C21

> <supplier_cmpd_name>
XL147 analogue

> <ctcr_id>
12034

> <supplier_cmpd_id>
T2377

> <smiles>
Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc2nsnc2cc1

> <pd_targets>
{PIK3CD,PIK3CB,PIK3CG,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,Disease,"Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Diseases of signal transduction by grow
th factor receptors and second messengers","Signaling by Interleukins","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease",Interleukin-3,"Interleukin-5 and GM-CSF 
signaling","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Interleukin receptor SHC signaling","IRS-mediated signalling","Synthesis of PIPs at the plasma membran
e","FGFR1 mutant receptor activation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{XL147,956958-53-5,956958535,"Pilaralisib analogue","XL147 analogue","PI3K inhibitor X","XL 147",XL147-II,XL147II,CHEBI:71957,C21H16N6O2S2,1033110-57-4,1033110574,PubChem22457,cc-43,cc43,Oprea1_361507
,Oprea1361507,Oprea1-361507,"Oprea1 361507",GTPL7963,SCHEMBL1792641,CHEMBL3218575,AOB5431,DTXSID10145779,SYN1127,HMS,T2377}

> <pdid>
PD011126

> <targets>
{PI3K,DNA-PK,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{1893730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 O   0  0
   -2.0454   -7.5384    0.0000 C   0  0
   -2.9216   -8.7537    0.0000 C   0  0
   -2.3070  -10.1229    0.0000 N   0  0
   -3.1847  -11.3404    0.0000 C   0  0
   -2.5701  -12.7096    0.0000 C   0  0
   -3.4478  -13.9270    0.0000 S   0  0
   -2.8335  -15.2954    0.0000 O   0  0
   -4.9401  -13.7752    0.0000 O   0  0
   -4.3256  -15.1433    0.0000 C   0  0
   -0.5454   -7.5360    0.0000 C   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    7.7802    3.0220    0.0000 C   0  0
    9.0740    3.7810    0.0000 C   0  0
    9.0637    5.2810    0.0000 C   0  0
    7.7595    6.0220    0.0000 N   0  0
    7.4379    7.4863    0.0000 N   0  0
    5.9450    7.6327    0.0000 C   0  0
    5.3444    6.2582    0.0000 N   0  0
    6.4656    5.2630    0.0000 C   0  0
    6.4760    3.7630    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 18 27  2  0
 27 28  1  0
 28 16  2  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 36  1  0
 40 41  1  0
 41 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16918

> <plate>
PLATE 002

> <well>
C22

> <supplier_cmpd_name>
ARRY380

> <ctcr_id>
5591

> <supplier_cmpd_id>
T2518

> <smiles>
Cc1cc(Nc2ncnc3ccc(cc23)c4oc(CNCCS(=O)(=O)C)cc4)ccc1Oc5ccn6ncnc6c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{ER2INHIBITOR,Arry-380,Arry380,937265-83-3,937265833,HER2-Inhibitor-1,HER2Inhibitor1,"ARRY-380 (analog )","ARRY380 (analog )","ARRY-380 Analog","ARRY380 Analog",UNII-H32S1659ED,UNIIH32S1659ED,"Arry 38
0",H32S1659ED,"937265-83-3 (ARRY-380 analog)","937265833 (ARRY380 analog)","HER2 Inhibitor 1",cc-595,cc595,CHEMBL4303303,SCHEMBL10169911,C29H27N7O4S,DTXSID00239555,T2518,S2752,ARRY380}

> <pdid>
PD012935

> <targets>
{HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{42598643}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   18.8107   -2.7548    0.0000 H   0  3
   16.3107   -2.7548    0.0000 Cl  0  5
   13.7975   -3.0842    0.0000 Cl  0  0
   13.0541   -4.3870    0.0000 C   0  0
   13.8107   -5.6823    0.0000 C   0  0
   13.0673   -6.9851    0.0000 C   0  0
   11.5673   -6.9927    0.0000 C   0  0
   10.8106   -5.6974    0.0000 C   0  0
   11.5542   -4.3946    0.0000 C   0  0
    9.3099   -5.7027    0.0000 N   0  0
    8.5644   -7.0043    0.0000 C   0  0
    7.0644   -7.0095    0.0000 C   0  0
    6.3098   -5.7131    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    7.0554   -4.4114    0.0000 C   0  0
    8.5554   -4.4062    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 28 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16919

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Trazodone hydrochloride

> <ctcr_id>
555

> <supplier_cmpd_id>
T1619

> <smiles>
[H+].[Cl-].Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2

> <pd_targets>
{KDM4E,ALDH1A1,HPGD,HSD17B10,HLA-A,HTR2A,ADRA2A,HRH1,HTR2B,HIF1A,ADRA1B,CYP2D6,ADRA1A,HTR1B,HTR2C,SLC6A4,HTR1A,SLC6A2,ADRA1D,ABCB11,SLC6A3,DRD2,ALB,LMNA,CHRM1,SIGMAR1,ADRA2B,DRD3,ADRA2C}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Surface antigen","Membrane receptor","Transcription factor",Transporter,"Secreted protein","Other nuclear protein",Eraser,Oxidoreductase,"Family A G protein-coupled rec
eptor","Cytochrome P450","Electrochemical transporter","Primary active transporter","Lysine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute
 carriers","ATP-binding cassette","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin receptor","Adrene
rgic receptor","Histamine receptor","Cytochrome P450 2D6","Dopamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","ATP-bi
nding cassette transporter family","Sigma receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors","CYP2 family: drug m
etabolising subset","SLC6 neurotransmitter transporter family","ABCB subfamily","Dopamine receptors","Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Cellular responses to external stimuli","Neuronal System",Disease,"Cell Cycle","Biological oxidations","Metabolism of lipids","Metabolism of amino ac
ids and derivatives","Adaptive Immune System","Signaling by GPCR","Cellular responses to stress","Transmission across Chemical Synapses","Disorders of transmembrane transporters",Mitotic,"Infectious d
isease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Class I MHC mediated antigen processing & present
ation","GPCR ligand binding","Cellular response to hypoxia","Neurotransmitter clearance","SLC transporter disorders","Metabolism of steroids","M Phase","SARS-CoV Infections","Ethanol oxidation","Biosy
nthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkins
onism-dystonia infantile (PKDYS)","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Biosynthesis of D-series resolvins","Endosomal/Vacuolar pathway","Amine ligand-binding receptors",
Xenobiotics,"Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Mitotic Anaphase","Serotonin receptors",Adrenoceptors,"Histamine receptors","CYP2E1 reactions","Synthesis of b
ile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,HRH1,HTR1A,HTR2A,HTR2B,HTR2C,SLC6A4}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist","serotonin reuptake inhibitor"}

> <synonyms>
{AKOS026750159,"Trazodone hydrochloride",25332-39-2,25332392,"Trazodone Hcl",Desyrel,Molipaxin,Bimaran,Thombran,"Trazodone (hydrochloride)",AF-1161,AF1161,Trialodine,UNII-6E8ZO8LRNM,UNII6E8ZO8LRNM,Ole
ptro,6E8ZO8LRNM,19666-36-5,19666365,"AF-1161 (free base)","AF1161 (free base)",C19H23Cl2N5O,T1619,SAM001247045,1503121,Prestw-292,CPD000058520,"TRAZODONE HYDROCHLORIDE"}

> <pdid>
PD009868

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{657357,62935}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   11.4904   -6.3788    0.0000 H   0  3
    8.9904   -6.3788    0.0000 Cl  0  5
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1717  -12.0118    0.0000 C   0  0
    3.8701  -12.7573    0.0000 C   0  0
    3.8649  -14.2573    0.0000 F   0  0
    2.5736  -12.0028    0.0000 C   0  0
    2.5788  -10.5028    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 10  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
 31 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16920

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Nebivolol hydrochloride

> <ctcr_id>
712

> <supplier_cmpd_id>
T0154

> <smiles>
[H+].[Cl-].OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3

> <pd_targets>
{ADRB1,ADRB2,KCNH2,ADRB3,KCNE1,KCNQ1,CACNA1C,SCN5A,KCND3}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","Vol
tage-gated sodium channel","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Voltage-gated 
potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction","Developmental Biology","Infectious disease","Cardiac conduction","Nervous system development","Leishmania infection","Phase 3 - rapid repolarisation","Axon guidance","Ph
ase 1 - inactivation of fast Na+ channels","Leishmania parasite growth and survival","NCAM signaling for neurite out-growth","L1CAM interactions","Anti-inflammatory response favouring Leishmania paras
ite infection","NCAM1 interactions","Interaction between L1 and Ankyrins","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Nebivolol HCl","Nebivolol hydrochloride",169293-50-9,169293509,"2,2'-Azanediylbis(1-(6-fluorochroman-2-yl)ethanol) hydrochloride","2,2'Azanediylbis(1(6fluorochroman2yl)ethanol) hydrochloride",152520
-56-4,152520564,"R 065824 hydrochloride",C22H26ClF2NO4,R067555,"rac-Nebivolol HCl","racNebivolol HCl",PubChem18274,"Nebivolol hydrochloride/",SCHEMBL51,S1549,Nebivolol}

> <pdid>
PD009358

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9933004,91827721,45371156}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    6.4923    3.7567    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   11.4930   -0.3330    0.0000 Cl  0  0
    8.9930   -0.3330    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 16 17  1  0
 17  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16921

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Pardoprunox hydrochloride

> <ctcr_id>
12035

> <supplier_cmpd_id>
T3431

> <smiles>
O=c1oc2c(N3CCN(C)CC3)cccc2[nH]1.Cl.Cl

> <pd_targets>
{HTR1A,DRD2,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{DRD2,DRD3,DRD4,HTR1A,HTR7}

> <broad_moa>
{"dopamine receptor agonist","serotonin receptor agonist"}

> <synonyms>
{T3431,"Pardoprunox hydrochloride"}

> <pdid>
PD055790

> <targets>
{5-HT1A,D2,D3}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{132399072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 43  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8036    5.9914    0.0000 C   0  0
   -9.1007    5.2365    0.0000 C   0  0
  -10.4035    5.9816    0.0000 N   0  0
  -11.7007    5.2267    0.0000 C   0  0
  -13.0035    5.9718    0.0000 C   0  0  2  0  0  0
  -13.0092    7.4718    0.0000 O   0  0
  -14.3006    5.2169    0.0000 C   0  0
  -15.6034    5.9620    0.0000 O   0  0
  -16.9006    5.2070    0.0000 C   0  0
  -18.2038    5.9498    0.0000 C   0  0
  -19.4987    5.1927    0.0000 C   0  0
  -19.4904    3.6927    0.0000 C   0  0
  -20.7853    2.9356    0.0000 O   0  0
  -18.1873    2.9499    0.0000 C   0  0
  -16.8924    3.7070    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
 24 40  1  0
 40 41  2  0
 41 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16922

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
L755507

> <ctcr_id>
8203

> <supplier_cmpd_id>
T6872

> <smiles>
CCCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{159182-43-1,159182431,L755507,L-755507,"L-755,507","L755,507","L 755507",CHEMBL12998,GTPL3931,SCHEMBL5165122,HMS3413M07,HMS3677M07,HMS3886B21,EX-A2397,EXA2397,ZINC3939153,BDBM50070156,s7974,AKOS02445
6983,CCG-270146,CCG270146,CP-0074,CP0074,CS-7782,CS7782,NCGC00092331-01,NCGC0009233101,AC-32762,AC32762,HY-19334,HY19334,F10055,L75,T6872,S7974}

> <pdid>
PD017083

> <targets>
{adrenergic receptor,Adrenergic Receptor,CRISPR/Cas9}

> <classes>
{GPCR & G Protein,Cell Cycle/DNA Damage,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9829836}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.3852    1.1820    0.0000 O   0  0
   11.3852   -0.3180    0.0000 C   0  0
   10.0859   -1.0675    0.0000 O   0  0
   12.6852   -1.0680    0.0000 C   0  0
   13.9852   -0.3180    0.0000 C   0  0
   15.2851   -1.0680    0.0000 C   0  0
   15.2851   -2.5680    0.0000 O   0  0
   16.5844   -0.3184    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23  8  1  0
 23 17  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16923

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Loxapine succinate salt

> <ctcr_id>
3983

> <supplier_cmpd_id>
T1412

> <smiles>
CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loxapine succinate",27833-64-3,27833643,"Loxapine succinate salt",Cloxazepin,Loxapac,"Loxapine (succinate)",UNII-X59SG0MRYU,UNIIX59SG0MRYU,"Loxapine,succinate","CL 71563",X59SG0MRYU,CPD000058470,C22
H24ClN3O5,MLS000069383,Daxolin,MFCD00069298,NCGC00016160-02,NCGC0001616002,T1412,SAM001247061,2300242,Prestw-132,"LOXAPINE SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{71399,25137852}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    7.7845  -10.5149    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    5.1873  -10.5179    0.0000 O   0  0
    5.1895  -12.0188    0.0000 C   0  0
    3.8913  -12.7719    0.0000 C   0  0
    3.8934  -14.2719    0.0000 F   0  0
    2.5909  -12.0241    0.0000 F   0  0
    2.5934  -13.5239    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14  6  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16924

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Silodosin

> <ctcr_id>
8198

> <supplier_cmpd_id>
T1504

> <smiles>
C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F

> <pd_targets>
{ADRA1A,GSC2,ADRA1B,ADRA1D,KCNH2,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated so
dium channel","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology","Signaling by GPCR","Cardiac conduction","Nervous system development","GPCR ligand binding","Phase 3 - rapid repolarisation","Axon g
uidance","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Silodosin,160970-54-7,160970547,Rapaflo,Urief,Silodyx,KMD-3213,KMD3213,Urorec,"KMD 3213",UNII-CUZ39LUY82,UNIICUZ39LUY82,KAD-3213,KAD3213,CUZ39LUY82,CHEMBL24778,Silodosin-d6,Silodosind6,Rapflo,"KAD 32
13","Silodosin (INN:BAN)","Rapaflo (TN)","Silodosin (Rapaflo)","Urief (TN)","Silodosin (JP17/INN)",S1613}

> <pdid>
PD009321

> <targets>
{"Adrenergic Recepto"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5312125}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    5.6484   -0.2523    0.0000 Na  0  3
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 N   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -5.0999    2.3954    0.0000 C   0  0
   -6.4962    1.8451    0.0000 C   0  0
   -7.6715    2.7784    0.0000 C   0  0
   -9.0678    2.2281    0.0000 C   0  0
  -10.2431    3.1615    0.0000 C   0  0
  -11.6394    2.6112    0.0000 C   0  0
  -11.8604    1.1276    0.0000 O   0  5
  -12.8141    3.5440    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.3302   -4.5744    0.0000 Cl  0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 S   0  0
   -0.1320   -2.7707    0.0000 O   0  0
    2.2485   -1.6245    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 28  3  1  0
 28 29  2  0
 28 30  2  0
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16925

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Tianeptine sodium

> <ctcr_id>
1640

> <supplier_cmpd_id>
T2402

> <smiles>
[Na+].CN1c2ccccc2C(NCCCCCCC([O-])=O)c3ccc(Cl)cc3[S]1(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{30123-17-2,30123172,"30123 17 2","Tianeptine sodium salt",Stablon,Coaxil,Tatinol,"Tianeptine (sodium salt)","Tianeptine sodium salt hydrate","(+)-Tianeptine Monosodium Salt","(+)Tianeptine Monosodium
 Salt","(+) Tianeptine Monosodium Salt",S-1574,S1574,"S 1574",169293-32-7,169293327,"169293 32 7",C21H24ClN2NaO4S,UNII-7LI031265R,UNII7LI031265R,"UNII 7LI031265R","30123-17-2 (sodium)","30123172 (sodi
um)","30123 17 2 (sodium)",7LI,T2402,S1436,"Tianeptine sodium"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{23663953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0  2  0  0  0
   -2.9112   -2.3464    0.0000 O   0  0
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0  2  0  0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16926

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
Anisodamine

> <ctcr_id>
3315

> <supplier_cmpd_id>
T0970

> <smiles>
CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"lipid peroxidase inhibitor"}

> <synonyms>
{"anisodamine hydrobromide",anisodamine,Spectrum_001251,Spectrum001251,Spectrum-001251,"Spectrum 001251",Spectrum2_000732,Spectrum2000732,Spectrum2-000732,"Spectrum2 000732",Spectrum3_001242,Spectrum3
001242,Spectrum3-001242,"Spectrum3 001242",Spectrum4_001802,Spectrum4001802,Spectrum4-001802,"Spectrum4 001802",Spectrum5_000503,Spectrum5000503,Spectrum5-000503,"Spectrum5 000503",BSPBio_002744,BSPBi
o002744,BSPBio-002744,"BSPBio 002744",KBioGR_002407,KBioGR002407,KBioGR-002407,"KBioGR 002407",KBioSS_001731,KBioSS001731,KBioSS-001731,"KBioSS 001731",SPECTRUM300047,SPBio_000684,SPBio000684,SPBio-00
0684,"SPBio 000684",KBio2_001731,KBio2001731,KBio2-001731,"KBio2 001731",KBio2_004299,KBio2004299,KBio2-004299,"KBio2 004299",KBio2_006867,KBio2006867,KBio2-006867,"KBio2 006867",KBio3_00224,KBio30022
4,KBio3-00224,"KBio3 00224",T0970,300047,Anisodamine,ANISODAMINE}

> <pdid>
PD002043

> <targets>
{}

> <classes>
{antispasmodic,anticholinergic}

> <pubchem_cids>
{6710677}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   18.5005   -0.6561    0.0000 H   0  3
   16.0005   -0.6561    0.0000 Cl  0  5
   -0.0060   -2.5971    0.0000 O   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -0.0060    2.5971    0.0000 O   0  0
    0.0000    0.0000    0.0000 N   0  0
    1.5008   -0.0031    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    3.7501   -1.3070    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    5.9995   -2.6109    0.0000 N   0  0
    6.7496   -3.9099    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    8.9996   -2.6110    0.0000 N   0  0
    8.2496   -1.3119    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
   10.5004   -2.6110    0.0000 C   0  0
   11.2525   -3.9089    0.0000 N   0  0
   12.7525   -3.9065    0.0000 C   0  0
   13.5005   -2.6063    0.0000 C   0  0
   12.7484   -1.3084    0.0000 C   0  0
   11.2484   -1.3108    0.0000 N   0  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16927

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Buspirone hydrochloride

> <ctcr_id>
523

> <supplier_cmpd_id>
T2132

> <smiles>
[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4

> <pd_targets>
{HTR1A,HTR1B,HTR1D,HTR1F,PMP22,HTR2A,HTR2B,HTR2C,KDM4E,ALDH1A1,FFP,ADRA2A,ADRA2B,ADRA2C,DRD2,ADRA1A,ADRA1B,ADRA1D,HIF1A,KCNH2,SIGMAR1,ABCB11,CYP3A4,CYP2D6,DRD1,DRD3,DRD4,DRD5,CHRM1,CYP2C9,HTR7,CYP1A2,
HTR6,SLC22A2,SLC47A2,SLC47A1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Epigenetic regulator",Enzyme,"Transcription factor","Ion channel",Transporter,"Family A G protein-coupled receptor",Eraser,Oxidoreductase,Transferase,"Volt
age-gated ion channel","Primary active transporter","Cytochrome P450","Electrochemical transporter","Small molecule receptor (family A GPCR)","Lysine demethylase","Potassium channels","ATP-binding cas
sette","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","SLC superfamily of solute carriers","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium c
hannel","ABCB subfamily","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC22 family of organic cation and anion transporters","SLC47 
family of multidrug and toxin extrusion transporters","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P4
50 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","ATP-binding cassette 
transporter family","Cytochrome P450","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","Dopamine receptors","Potassium channels",Adrenoceptors,"ABC
B subfamily","CYP3 family","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family","SLC22 family of organic cation and anion transporters","SLC47 family of multidr
ug and toxin extrusion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Signal Transduction","Cellular responses to external stimuli","Muscle contraction",Disease,"Transport of small molecules","Nervous system development","Biological 
oxidations","Signaling by GPCR","Cellular responses to stress","Cardiac conduction","Infectious disease","Metabolism of lipids","SLC-mediated transmembrane transport","EGR2 and SOX10-mediated initiati
on of Schwann cell myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Cellular response to hypoxia","Phase 3 - rapid repolarisation","SARS-CoV Infections","Metabolism of st
eroids","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Class A/1 (
Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Biosynthesis of DHA-derive
d SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Synthesis of bile acids a
nd bile salts","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Serotonin receptors","Dopamine receptors",Adrenoc
eptors,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflamm
atory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{DRD2,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{"Buspirone hydrochloride",33386-08-2,33386082,Buspar,"Buspirone HCL",Narol,Buspimen,"Buspirone (hydrochloride)",UNII-207LT9J9OC,UNII207LT9J9OC,"MJ 9022-1","MJ 90221",C21H32ClN5O2,MLS000069796,207LT9J
9OC,CHEBI:3224,Bespar,Apo-Buspirone,ApoBuspirone,MFCD00078569,MJ-9022-1,MJ90221,Ansitec,Anxinil,Anx,T2132,SAM002264597,2300173,Prestw-1283,CPD000058186,"BUSPIRONE HYDROCHLORIDE"}

> <pdid>
PD009997

> <targets>
{}

> <classes>
{anxiolytic,"5HT1a receptor agonist"}

> <pubchem_cids>
{36431,25137845,44658940}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16928

> <plate>
PLATE 002

> <well>
D12

> <supplier_cmpd_name>
Salbutamol

> <ctcr_id>
5709

> <supplier_cmpd_id>
T1139

> <smiles>
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

> <pd_targets>
{ADRB2,PMP22,ADRB1,TSHR,HIF1A,NFKB1,CYP2D6,CYP1A2}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Transcription factor","Other cyt
osolic protein",Enzyme,"Cytochrome P450","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 f
amily 1A","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,Enzymes,"Cytochrome P450","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Infectious disease","Nervous system development","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania parasite growth a
nd survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","Cellular responses to external stimuli","Immune System",Met
abolism,"Cellular responses to stress","Cytokine Signaling in Immune system","Biological oxidations","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalization of compound
s","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Interleukin-1 signaling",Xenobiotics,"MAP
3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW19,Salbutamol,albuterol,18559-94-9,18559949,Proventil,Sultanol,Volmax,Broncovaleas,Aerolin,dl-Salbutamol,dlSalbutamol,dl-Albuterol,dlAlbuterol,"Ventolin Inhaler",Ventolin,"Proventil HFA",Buvento
l,Cobutolin,Salbulin,Salbuvent,Saventol,Ventoline,Asmaven,Salamol,Spreor,Asmol,Sultano,T1139,1500677,Prestw-198,"ALBUTEROL (+/-)"}

> <pdid>
PD001639

> <targets>
{}

> <classes>
{tocolytic,bronchodilator}

> <pubchem_cids>
{2083}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 N   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 N   0  3
   -7.0422   -0.0608    0.0000 O   0  5
   -6.5885   -2.6541    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 17  1  0
M  CHG  2  20   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16929

> <plate>
PLATE 002

> <well>
D13

> <supplier_cmpd_name>
CLOZAPINE N-OXIDE

> <ctcr_id>
12036

> <supplier_cmpd_id>
T4494

> <smiles>
Clc1ccc2Nc4ccccc4C(=Nc2c1)N3CC[N+]([O-])(C)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LOZAPINE NOXID","Clozapine N-oxide","Clozapine Noxide",34233-69-7,34233697,Clozapine-N-oxide,ClozapineNoxide,"Clozapine (N-oxide)","Clozapine (Noxide)",UNII-MZA8BK588J,UNIIMZA8BK588J,C18H19ClN4O,CHE
MBL1688,MZA8BK588J,"8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine N-oxide","8Chloro11(4methyl1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine Noxide",4-(8-chloro-5H-dibenzo(b,4(8chloro5H
dibenzo(b,e)(1,4)diaz,T4494,"CLOZAPINE N-OXIDE"}

> <pdid>
PD012370

> <targets>
{5-HT}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{135445691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    8.8990    4.2667    0.0000 H   0  3
    6.3990    4.2667    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 N   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3093    9.7517    0.0000 C   0  0
   -0.0128   10.5060    0.0000 O   0  0
   -2.6114   10.4982    0.0000 C   0  0
   -2.7567   11.9783    0.0000 O   0  0
   -4.2255   12.2827    0.0000 C   0  0
   -4.9689   10.9799    0.0000 C   0  0
   -3.9596    9.8703    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16930

> <plate>
PLATE 002

> <well>
D14

> <supplier_cmpd_name>
Prazosin hydrochloride

> <ctcr_id>
179

> <supplier_cmpd_id>
T1050

> <smiles>
[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4

> <pd_targets>
{SCN1A,SCN2A,SCN3A,GLA,ADRA2A,RORC,GAA,KDM4E,ADRA1D,ADRA1A,ADRA2B,ADRA2C,HTR7,HTR1B,HSD17B10,MAPK1,LEF,HPGD,ADRA1B,CSN2,CACNA1C,ALDH1A1,HIF1A,TP53,CYP3A4,CYP1A2,HTR1D,OPRM1,DRD2,KMT2A,MEN1,NFKB1,CHRM1
,THPO,MAPT,ADORA3,KCNH2,HTR1A,NQO2,SLC22A1,HTR2A,HTR2B,HTR2C,MMP1,LMNA,NFO,GMNN,TGR,PMP22,NS1,ALD,MTOR,SLC22A3,DRD4,MMP9,SLC47A2,SLC22A2,SLC47A1,ABCC4,LMP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein",Transporter,"Other nuclear protein","Voltage
-gated ion channel",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor",Eraser,Oxidoreductase,Kinase,Protease,"Cytochrome P450",Reader,"Electrochemical transporter","Primary active tran
sporter","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Metallo protease","Voltage-gated calcium
 channel","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)",Bromodomain,"Potassium channels","SLC superfamily of solute carriers","ATP-binding cassette","Monoami
ne receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A",
"Short peptide receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Voltage-gated potassium channel","SLC22 family of organic cation and anion transporters","Metallo protease MAM clan
","Atypical protein kinase group","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin
 receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Opioid receptor","Dopamine receptor","Acetylcholine receptor","Adenosine recepto
r","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Nuclear hormone receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosanoid turnove
r","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family",Adrenoceptors,"1F. Retinoic acid-related o
rphans","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","Voltage-gated calcium channels","CYP3 family","CYP1 
family","Opioid receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Adenosine receptors","Potassium channels","SLC22 family of organic cation and anion transporters","MA: Metallo (
M) Peptidases",Atypical,"SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cati
on transporters (OCT)","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Immune System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle",Hemostasis,"Neuronal System","
Muscle contraction","Transport of small molecules","Metabolism of lipids","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of metabolism","Infectious disease","Metabolism of amino acids
 and derivatives","Innate Immune System","Nervous system development","Biological oxidations","Cellular responses to stress","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet ac
tivation","signaling and aggregation","Transmission across Chemical Synapses","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Sphingolipid metabolism","GPCR ligand binding","Gener
ic Transcription Pathway","Diseases of carbohydrate metabolism","Leishmania infection","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Bi
osynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Phase I - Functionalization of compounds","Cellular response to hypoxia","G1/S DNA Damage Checkpoints","GPCR downstream signal
ling","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Neurotransmitter receptors and postsynaptic signal transmission","Phase 3 - rapid repolarisation","Transport of bile salts an
d organic acids","metal ions and amine compounds","M Phase","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Response to elevated platelet cytos
olic Ca2+","Glycosphingolipid metabolism","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Glycogen storage diseases","Leishmania parasite growth and survival","Toll Like 
Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","NCAM signaling for neurite out-growth","Ethanol oxidation","Oxygen-dependent proline hydroxylatio
n of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Interleukin-1 family signaling","Activat
ion of NMDA receptors and postsynaptic events","Organic cation/anion/zwitterion transport","Interleukin-4 and Interleukin-13 signaling","Mitotic Metaphase and Anaphase","G1/S Transition","Transcriptio
nal Regulation by TP53","EPH-Ephrin signaling","Platelet degranulation","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","
Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","NCAM1 interactions","p53-Dependent G1 DNA Damage 
Response","Biosynthesis of maresins",Xenobiotics,"Opioid Signalling","Interleukin-1 signaling","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","Organic cation transport
","Mitotic Anaphase","Activation of the pre-replicative complex","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines prod
uction","Serotonin receptors","MAP kinase activation","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","G-protein activatio
n","Dopamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Nuclear Envelope (NE) Reas
sembly","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Re
formation","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,KCNH2,KCNH6,KCNH7}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Prazosin clorhidrato",CHEBI:8365,"Prazosin HCI",AKOS026750015,FT-0630458,FT0630458,FT-0674002,FT0674002,"1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)piperazine HCl","1(4Amino6,7dimethoxy2qu
inazolinyl)4(2furoyl)piperazine HCl","Prazosin hydrochloride",19237-84-4,19237844,"Prazosin HCl",Minipress,Vasoflex,Fura,1500495,Prestw-947,"PRAZOSIN HYDROCHLORIDE"}

> <pdid>
PD010017

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657274,68546}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 N   0  0
    2.6252  -11.9963    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    0.0320  -15.0006    0.0000 O   0  0
    2.6300  -14.9964    0.0000 N   0  0
    2.6325  -16.4964    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    5.2281  -14.9922    0.0000 O   0  0
    3.9254  -12.7443    0.0000 N   0  0
    5.2233  -11.9922    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16931

> <plate>
PLATE 002

> <well>
D15

> <supplier_cmpd_name>
Urapidil

> <ctcr_id>
691

> <supplier_cmpd_id>
T0165

> <smiles>
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2

> <pd_targets>
{MAPT,HTR1A,CYP2C9,ADRA1A,ADRA1B,ADRA1D,CHRM1,TSHR,LMNA,CYP2C19,CYP3A4,BLM,PMP22}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","
Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 3A","Serotonin 
receptor","Cytochrome P450 2C9","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycoprotein hormone 
receptors","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Metabolism,Disease,"Cell Cycle","DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Signaling by GPCR","Biological oxidations","Infec
tious disease",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Pha
se I - Functionalization of compounds","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and sur
vival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Post NMDA receptor activation events","Amine l
igand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Ac
tivation of AMPK downstream of NMDARs","Serotonin receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exc
hange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{urapidil,34661-75-1,34661751,Ebrantil,Eupressyl,Mediatensyl,Uraprene,UNII-A78GF17HJS,UNIIA78GF17HJS,"NSC 310405",B-66256,B66256,C20H29N5O3,A78GF17HJS,"6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)
amino)-1,3-dimethyluracil","6((3(4(2Methoxyphenyl)1piperazinyl)propyl)amino)1,3dimethyluracil",MLS003115907,6-(3-(4-(o-Methoxyphenyl)-1-piperazin,6(3(4(oMethoxyphenyl)1piperazin,T0165,T0088,1503100,Ur
apidil,"Urapidil hydrochloride",URAPIDIL}

> <pdid>
PD013272

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{5639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
   12.0649   -6.0244    0.0000 H   0  3
    9.5649   -6.0244    0.0000 Cl  0  5
    6.3090   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7552   -9.1697    0.0000 I   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    2.6539  -10.0888    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    4.5948  -11.8188    0.0000 N   0  0
    5.0662  -13.2437    0.0000 C   0  0
    6.5348  -13.5486    0.0000 C   0  0
    5.5957  -10.7005    0.0000 C   0  0
    7.0640  -11.0071    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 I   0  0
    1.2449   -5.8157    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  1  0
 31 33  2  0
 33 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16932

> <plate>
PLATE 002

> <well>
D16

> <supplier_cmpd_name>
Amiodarone hydrochloride

> <ctcr_id>
2099

> <supplier_cmpd_id>
T1496

> <smiles>
[H+].[Cl-].CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3

> <pd_targets>
{SIGMAR1,TSHR,HIF1A,CHRM1,SCN7A,PHF2,SLCO1A4,CYP1A2,CCR4,CYP2C9,AR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN8A,SCN9A,ABCB11,FDFT1,KCNH2,ABCB1,RORC,ALDH1A1,SQLE,KDM7A,KCNA7,THPO,TP53,CACNA1C,CACN
A1D,CACNA1F,CACNA1S,BDKRB2,HTR1B,MAPK1,EBP,CYP2D6,CYP2C8,ERG2,HTT,CHRM5,CYP3A4,NFKB1,FFP,THRB,LEF,NPSR1,PMP22,NS1,BLM,LMNA,NFO,KMT2A,MEN1,FTL,MAPT,ATM,GMNN,ABCB1A,DRD4,CHRM2,OPRD1,OPRK1,SLC6A4,ADORA3,
SLC6A3,HTR6,ABCB1B,MTOR,THRA,ADRA2B,ADRB3,SLC6A2,HRH2,MC3R,FYN,ERBB2,HTR2B,KDM5A,ADRB1,DRD2,CHRM3,HTR2C,DRD3,MC4R,OPRM1,HTR2A,TACR2,ADRA2A,CCR2,EDNRA,MC5R,CHRM4,KCNH6,KCNH7,ADRB2,CACNA1I,CACNB1,CACNB2
,CACNB3,CACNB4,PPARG,PPARA,PPARGC1B}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Ion channel",Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Other nuclear protein","Family A G protein-coupled
 receptor","Voltage-gated ion channel",Oxidoreductase,"Electrochemical transporter","Cytochrome P450","Nuclear receptor","Primary active transporter",Eraser,Kinase,Protease,Isomerase,Transferase,Hydro
lase,Reader,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450
 family 2","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Potassium channels","Nuclear hormone receptor subfamily 1","Lysine demethylase","Voltage-gated calcium channel","Protein Kinas
e","Cysteine protease","Cytochrome P450 family 3","Metallo protease",Bromodomain,"Glycohormone receptor","Monoamine receptor","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome
 P450 family 1A","Chemokine receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 
1 group F","Jumonji domain-containing","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Nuclear
 hormone receptor subfamily 1 group A","Metallo protease MAE clan","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","TK protein ki
nase group","Nuclear hormone receptor subfamily 1 group C","Acetylcholine receptor","Cytochrome P450 1A1","CC chemokine receptor","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C me
mber 4","Nuclear hormone receptor subfamily 1 group F member 3","Bradykinin receptor","Serotonin receptor","CMGC protein kinase MAPK family","Cysteine protease C1A family","Cytochrome P450 2D6","Cytoc
hrome P450 2C8","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M34 family","Neuropeptide receptor","Atypical protein kinase PIKK family","Dopamine rece
ptor","Opioid receptor","Adenosine receptor","Nuclear hormone receptor subfamily 1 group A member 1","Adrenergic receptor","Histamine receptor","Melanocortin receptor","Tyrosine protein kinase Src fam
ily","Tyrosine protein kinase EGFR family","Neurokinin receptor","Endothelin receptor","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group C member 1","
CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Sigma receptors","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","ATP-
binding cassette transporter family","Lanosterol biosynthesis pathway","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Glycoprotein horm
one receptors","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases","CYP1 family","Chemokine receptors","CYP2 family: drug metabolising subset","Steroid hormone receptors","ABCB sub
family","Potassium channels","1F. Retinoic acid-related orphans","Bradykinin receptors","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Voltage-gated sod
ium channels","1A. Thyroid hormone receptors","Neuropeptide S receptor",Atypical,"Dopamine receptors","Opioid receptors","SLC6 neurotransmitter transporter family","Adenosine receptors",Adrenoceptors,
"Histamine receptors","Melanocortin receptors","Receptor kinases","Tachykinin receptors","Endothelin receptors","Voltage-gated calcium channels","1C. Peroxisome proliferator-activated receptors","3C. 
3-Ketosteroid receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter sub
family","TK: Tyrosine kinase","ERK subfamily","Other PIKK family kinases","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (e
pidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Signal Transduction","Developmental Biology","Chromatin organization",Metabolism,"Gene expression (Transcription)","Muscle contraction","Neuronal Sys
tem",Hemostasis,"Cell Cycle","Immune System","Metabolism of proteins","DNA Repair","Vesicle-mediated transport","Infectious disease","Cellular responses to stress","Signaling by GPCR","Nervous system 
development","Chromatin modifying enzymes","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Cardiac conduction","Abacavir transport and metabolism","Diseases of signal
 transduction by growth factor receptors and second messengers","Potassium Channels","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Innate Immune System","Cytokine Signali
ng in Immune system","Post-translational protein modification","DNA Double-Strand Break Repair",Mitotic,"Membrane Trafficking","Transmission across Chemical Synapses","Disorders of transmembrane trans
porters","SARS-CoV Infections","Leishmania infection","Cellular response to hypoxia","GPCR ligand binding","Axon guidance","HDMs demethylate histones","Phase I - Functionalization of compounds","Gener
ic Transcription Pathway","Metabolism of steroids","Phase 3 - rapid repolarisation","Abacavir transmembrane transport","Oncogenic MAPK signaling","Voltage gated Potassium channels","Platelet Aggregati
on (Plug Formation)","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins",SUMOylation,"Uptake and actions
 of bacterial toxins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","M Phase","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsy
naptic signal transmission","Mitotic G1 phase and G1/S transition","Neurotransmitter clearance","SLC transporter disorders","HIV Infection","GPCR downstream signalling","Potential therapeutics for SAR
S","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Cytochrome P450 - a
rranged by substrate type","Transcriptional regulation by RUNX2","Bile acid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","E
thanol oxidation","Signaling by BRAF and RAF fusions","p53-Dependent G1/S DNA damage checkpoint","Toll Like Receptor 5 (TLR5) Cascade","Cholesterol biosynthesis","Transcriptional Regulation by MECP2",
"Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Serotonin clearance from 
the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of 
HIV factors","Semaphorin interactions","G alpha (i) signalling events","NCAM signaling for neurite out-growth","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-bindin
g receptors","Interaction between L1 and Ankyrins",Xenobiotics,"Peptide ligand-binding receptors","RUNX2 regulates bone development","Synthesis of bile acids and bile salts","Activation of gene expres
sion by SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Cholesterol biosynthesis via desmostero
l","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Interleukin-1 signaling","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Mitotic Ana
phase","Post NMDA receptor activation events","Activation of the pre-replicative complex","MECP2 regulates neuronal receptors and channels","Nucleotide-like (purinergic) receptors","Regulation of TP53
 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Opioid Signalling","NCAM1 interactions","MECP2 regulates transcription factors","Regulation
 of RUNX2 expression and activity","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Ch
emokine receptors bind chemokines","CYP2E1 reactions","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Stabilization of p53","Seroto
nin receptors","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly",
"Activation of AMPK downstream of NMDARs","Dopamine receptors","Adenosine P1 receptors","Regulation of TP53 Expression and Degradation",Adrenoceptors,"Nef and signal transduction","Sema4D induced cell
 migration and growth-cone collapse","G-protein activation","Tachykinin receptors bind tachykinins","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kina
ses","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRB1,CACNA1H,CACNA2D2,KCNA7,KCNH2}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{RESTW40,MCULE-1243290270,MCULE1243290270,AKOS026750123,FT-0651477,FT0651477,"Amiodarone hydrochloride",19774-82-4,19774824,"Amiodarone HCL",Nexterone,Amiodar,Pacerone,Uro-Septra,UroSeptra,"Amiodarone
 (hydrochloride)",UNII-976728SY6Z,UNII976728SY6Z,"51087 N HCl",MLS000028520,"SKF 33134-A","SKF 33134A",MFCD00069204,NSC-85442,NSC85442,T1496,SAM001246646,2300165,Prestw-409,CPD000058296,"AMIODARONE HY
DROCHLORIDE"}

> <pdid>
PD009796

> <targets>
{}

> <classes>
{"adrenergic agonist","Ca channel blocker","coronary vasodilator"}

> <pubchem_cids>
{29770,657191,441325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
   -2.5213    7.3462    0.0000 C   0  0
   -3.9450    7.8188    0.0000 C   0  0
   -4.2475    9.2879    0.0000 C   0  0
   -3.1265   10.2845    0.0000 C   0  0
   -1.7029    9.8120    0.0000 C   0  0
   -0.3999   10.5536    0.0000 S   0  0
    0.7084    9.5428    0.0000 N   0  0
    0.0789    8.1954    0.0000 C   0  0
   -1.4003    8.3428    0.0000 C   0  0
    0.8229    6.8920    0.0000 N   0  0
    0.0665    5.5967    0.0000 C   0  0
    0.8101    4.2940    0.0000 C   0  0
    2.3102    4.2865    0.0000 N   0  0
    3.0665    5.5820    0.0000 C   0  0
    2.3229    6.8847    0.0000 C   0  0
    3.0568    2.9846    0.0000 C   0  0
    4.5577    2.9794    0.0000 C   0  0  1  0  0  0
    5.3058    1.6792    0.0000 C   0  0  1  0  0  0
    6.8058    1.6771    0.0000 C   0  0
    7.5577    2.9751    0.0000 C   0  0
    6.8095    4.2752    0.0000 C   0  0
    5.3095    4.2773    0.0000 C   0  0
    4.5509    0.3820    0.0000 C   0  0
    3.0546    0.3862    0.0000 N   0  0
    2.0715   -0.9304    0.0000 C   0  0
    2.5129   -2.3640    0.0000 O   0  0
    0.5442   -0.4038    0.0000 C   0  0  1  0  0  0
    0.5442    1.2289    0.0000 C   0  0  1  0  0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
   -0.9831    1.7204    0.0000 C   0  0  2  0  0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0  1  0  0  0
   -1.9662    0.3862    0.0000 C   0  0
   10.0577    4.0944    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  9  5  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 18 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  6
 27 28  1  0
 28 29  1  6
 29 24  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  1
 32 33  1  0
 34 33  1  1
 34 27  1  0
 34 35  1  0
 35 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16933

> <plate>
PLATE 002

> <well>
D17

> <supplier_cmpd_name>
Lurasidone hydrochloride

> <ctcr_id>
11201

> <supplier_cmpd_id>
T1735

> <smiles>
c1cccc2snc(c12)N1CCN(CC1)C[C@H]1[C@@H](CCCC1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CC[C@H]2C1.Cl

> <pd_targets>
{ADRA2A,ADRA2C,HTR2A,HTR1A,HTR7,DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Adrenoceptors,"Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopam
ine receptors"}

> <broad_targets>
{ADRA2A,ADRA2C,DRD2,HTR1A,HTR2A,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{"Lurasidone hydrochloride","Lurasidone HCl",367514-88-3,367514883,Latuda,SM-13496,SM13496,"SM 13496",Lurasidonhydrochloride,UNII-O0P4I5851I,UNIIO0P4I5851I,CHEBI:70732,O0P4I5851I,"367514-88-3 (HCl)","
367514883 (HCl)","Lurasidone hydrochloride (USAN)","Latuda (TN)","lurasidone mon",T1735}

> <pdid>
PD009198

> <targets>
{5-HT1A,5-HT2A,5-HT7,D2,"Norepinephrine ¦Á2C"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11237860}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16934

> <plate>
PLATE 002

> <well>
D18

> <supplier_cmpd_name>
2-(1-Piperazinyl)pyrimidine

> <ctcr_id>
12037

> <supplier_cmpd_id>
T1696

> <smiles>
C1CN(CCN1)c1ncccn1

> <pd_targets>
{HTR1A,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 
(Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(1PIPERAZINYL)PYRIMIDIN,"1-(2-pyrimidinyl) piperzine","1(2pyrimidinyl) piperzine",N-(pyrimidin-2-yl)piperazine,N(pyrimidin2yl)piperazine,SCHEMBL169214,"2- (1-piperazinyl)pyrimidine","2 (1piperazinyl)
pyrimidine",2-(1-piperazinyl)-pyrimidine,2(1piperazinyl)pyrimidine,"4-(2-pyrimidinyl) piperazine","4(2pyrimidinyl) piperazine",1-(pyrimidine-2-yl)piperazine,1(pyrimidine2yl)piperazine,"2-(1-Piperaziny
l)pyrimidine #","2(1Piperazinyl)pyrimidine #",M,T1696,2-(1-Piperazinyl)pyrimidine}

> <pdid>
PD014414

> <targets>
{"¦Á-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{88747}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  7  1  0
 18 12  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16935

> <plate>
PLATE 002

> <well>
D19

> <supplier_cmpd_name>
Puerarin

> <ctcr_id>
5298

> <supplier_cmpd_id>
T2815

> <smiles>
OCC1OC(Oc2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3656O07,A823381,S2346,Puerarin}

> <pdid>
PD010750

> <targets>
{Others,5-HT Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6166169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.2473   -8.7521    0.0000 N   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 S   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 13 26  1  0
 26 27  2  0
 27 10  1  0
  5 28  1  0
 28  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16936

> <plate>
PLATE 002

> <well>
D20

> <supplier_cmpd_name>
Mirabegron

> <ctcr_id>
5621

> <supplier_cmpd_id>
T1671

> <smiles>
Nc1scc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)n1

> <pd_targets>
{ADRB1,ADRB2,ADRB3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{(S)-Mirabegron,(S)Mirabegron,"rac Mirabegron-d5","rac Mirabegrond5",1215807-38-7,1215807387,SCHEMBL805237,DTXSID80918937,HMS3652I15,HMS3744A15,BCP06891,STL453202,AKOS025401853,"Mirabegron Impurity 1 
((S)-Mirabegron)","Mirabegron Impurity 1 ((S)Mirabegron)",NCGC00389215-01,NCGC0038921501,AC-26393,AC26393,AK159772,DS-012603,DS012603,FT-0672412,FT0672412,"YM 178; YM-178;","YM 178; YM178;",T1671,S400
9,Mirabegron}

> <pdid>
PD009179

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{18319735}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 N   0  0
    0.0151   -7.4988    0.0000 C   0  0
    1.3167   -8.2443    0.0000 C   0  0
    2.6131   -7.4898    0.0000 C   0  0
    3.9170   -8.2330    0.0000 C   0  0
    5.2131   -7.4763    0.0000 C   0  0
    6.5162   -8.2191    0.0000 O   0  0
    2.6079   -5.9898    0.0000 C   0  0
    1.3063   -5.2443    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 19  1  0
 15 28  1  0
 28  7  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16937

> <plate>
PLATE 002

> <well>
D21

> <supplier_cmpd_name>
Piperacetazine

> <ctcr_id>
6292

> <supplier_cmpd_id>
T3085

> <smiles>
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1

> <pd_targets>
{CYP2D6,KMT2A,MEN1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6",
"Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{PIPERACETAZINE,Quide,3819-00-9,3819009,Psymod,PC-1421,PC1421,UNII-KL6248WNW4,UNIIKL6248WNW4,"SC 9794",KL6248WNW4,"10-(3-(4-(2-Hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl ketone","10(3(4(2
Hydroxyethyl)piperidino)propyl)phenothiazin2yl methyl ketone",NCGC00016642-01,NCGC0001664201,CAS-3819-00-9,CAS3819009,DSSTox_CID_3481,DSSToxCID3481,DSSTox-CID-3481,"DSSTox CID 3481",Ketone,10-(3-(4-(2
-hydroxyethyl),10(3(4(2hydroxyethyl),T3085,Prestw-1048,Piperacetazine}

> <pdid>
PD000834

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{19675}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    8.8056   -1.8965    0.0000 H   0  3
    6.3056   -1.8965    0.0000 Cl  0  5
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16938

> <plate>
PLATE 002

> <well>
D22

> <supplier_cmpd_name>
Terbutaline Sulfate

> <ctcr_id>
3789

> <supplier_cmpd_id>
T1584

> <smiles>
[H+].[Cl-].C1CN=C(Cc2ccccc2)N1

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,TAAR1,TSHR,CYP2D6,ADRA1B,ADRA1D,LMNA,HTR7,CYP1A2,HRH2,HRH1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P45
0 family 2","Cytochrome P450 family 1","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic receptor","Trace amine receptor","Cytochrome P45
0 2D6","Serotonin receptor","Cytochrome P450 1A1","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450",Adrenoceptors,"Trace amine receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine re
ceptors","CYP1 family","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Signaling by GPCR","Infectious disease","Biological oxidations",Mitotic,"GPCR ligand binding","Leishmania infection","Phase I - Functionalizatio
n of compounds","M Phase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Amine ligand
-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 
reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,ADRA2B,ADRA2C,HRH1,HRH2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Tolazoline hydrochloride",59-97-2,59972,"59 97 2","Tolazoline HCl","2-benzyl-4,5-dihydro-1H-imidazole hydrochloride","2benzyl4,5dihydro1Himidazole hydrochloride","2 benzyl 4,5 dihydro 1H imidazole h
ydrochloride","Tolazoline (hydrochloride)",Benzaz,S4127,S4124,SAM002589935,1500580,Prestw-60,"Terbutaline Sulfate",CPD000149600,"TOLAZOLINE HYDROCHLORIDE"}

> <pdid>
PD009716

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein","adrenergic blocker","Neuronal Signaling"}

> <pubchem_cids>
{6048,74764089}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  5
   11.4000   -0.3754    0.0000 Pt  0  2
    8.9000   -0.3754    0.0000 N   0  0
    6.4000   -0.3754    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  3   1  -1   5  -1   6   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16939

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Nedaplatin

> <ctcr_id>
11199

> <supplier_cmpd_id>
T2410

> <smiles>
[O-]CC(=O)[O-].[Pt+2].N.N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nedaplatin,95734-82-0,95734820,UNII-8UQ3W6JXAN,UNII8UQ3W6JXAN,"(GLYCOLATO-O,O')DIAMMINE PLATINUM(II)","(GLYCOLATOO,O')DIAMMINE PLATINUM(II)",8UQ3W6JXAN,(SP-4-3)-Diammine(2-(hydroxy-|EO)acetato(2-)-|E
O)platinum,(SP43)Diammine(2(hydroxy|EO)acetato(2)|EO)platinum,azane;2-oxidoacetate;platinum(2+),azane;2oxidoacetate;platinum(2+),MFCD00866374,AK546896,AS-14828,AS14828,AB0073095,33951-EP2272827A1,3395
1EP2272827A1,3395,T2410}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9796440}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   -0.0296    7.4961    0.0000 C   0  0
   -0.0240    5.9961    0.0000 C   0  0
    1.2780    5.2497    0.0000 N   0  0
    2.5768    6.0019    0.0000 C   0  0
    3.8773    5.2545    0.0000 C   0  0
    1.2837    3.7489    0.0000 C   0  0
    2.5857    3.0025    0.0000 C   0  0
    2.5914    1.5017    0.0000 O   0  0
    3.8934    0.7553    0.0000 C   0  0
    5.1899    1.5098    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    6.4990   -0.7411    0.0000 C   0  0
    7.8525   -1.3575    0.0000 C   0  0
    8.8524   -0.2394    0.0000 C   0  0
    8.0980    1.0571    0.0000 C   0  0
    6.6318    0.7402    0.0000 O   0  0
    2.6003   -1.4978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.6524    3.7484    0.0000 O   0  0
   12.6524    2.2484    0.0000 C   0  0
   11.3531    1.4989    0.0000 O   0  0
   13.9524    1.4984    0.0000 C   0  0
   13.9524   -0.0016    0.0000 O   0  0
   15.2516    2.2480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16940

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Nafronyl oxalate

> <ctcr_id>
1729

> <supplier_cmpd_id>
T1081

> <smiles>
CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23.OC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW37,Dubimax,Dusodril,Gevatran,Praxilene,Iridus,"Nafronyl oxalate (USAN)","LS 121",EU-1806,EU1806,UNII-5ADB8D9388,UNII5ADB8D9388,5ADB8D9388,"Nafronyl acid oxalate","Naphtidrofuryl oxalate",LS-121,
LS121,"EINECS 221-703-0","EINECS 2217030","NSC 225233",MCULE-2856913118,MCULE2856913118,"Nafronyl oxalate",3200-06,320006,T1081,1503419,Prestw-377,"NAFRONYL OXALATE"}

> <pdid>

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{18542,312915}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16941

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Dexamethasone (DHAP)

> <ctcr_id>
824

> <supplier_cmpd_id>
T1076

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Hormezon,Valisone,"9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione","9Fluoro11,17,21trihydroxy16methylpregna1,4diene3,20dione",Celestone,Bebate,.beta.-Methasone,.beta.Methasone,".be
ta.-Methasone alcohol",".beta.Methasone alcohol",NSC39470,9-Fluoro-16.beta.-methylprednisolone,9Fluoro16.beta.methylprednisolone,"Prednisolone, 9-fluoro-16.beta.-methyl-","Prednisolone, 9fluoro16.beta
.methyl",GF12091,SAM002589959,S1322,CPD000339803,"Dexamethasone (DHAP)"}

> <pdid>
PD002388

> <targets>
{"IL Receptor",Autophagy}

> <classes>
{Others}

> <pubchem_cids>
{3003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.3882    2.1623    0.0000 C   0  0
    1.6774    3.4832    0.0000 C   0  0
    0.2015    3.2154    0.0000 S   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   13.9852    1.5382    0.0000 O   0  0
   13.9852    0.0382    0.0000 C   0  0
   12.6852   -0.7118    0.0000 C   0  0
   11.3852    0.0382    0.0000 C   0  0
   11.3852    1.5382    0.0000 O   0  0
   10.0859   -0.7113    0.0000 O   0  0
   15.2851   -0.7118    0.0000 C   0  0
   15.2851   -2.2118    0.0000 O   0  0
   16.5844    0.0378    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16942

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Pizotifen Malate

> <ctcr_id>
5803

> <supplier_cmpd_id>
T0225

> <smiles>
CN1CCC(CC1)=C2c3ccsc3CCc4ccccc24.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW99,"Pizotifen malate","Pizotyline malate",5189-11-7,5189117,"Pizotifen (malate)","Pizotifen hydrogen malate","5189-11-7 (malate)","5189117 (malate)",CHEBI:50213,"BC-105 (malate);Pizotyline (mala
te)","BC105 (malate);Pizotyline (malate)","Sandomigran (TN)",Sanomtgran,Mosegor,"Litec malate","Sandomigran malate",T0225,1505003,Prestw-992,"Pizotifen Malate","PIZOTYLINE MALATE"}

> <pdid>

> <targets>
{}

> <classes>
{antimigraine,"5HT antagonist"}

> <pubchem_cids>
{168993}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 14  0  0  0  0            999 V2000
    2.5129   -2.3640    0.0000 O   0  0
    2.0715   -0.9304    0.0000 C   0  0
    3.0546    0.3862    0.0000 O   0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
    0.5442    1.2289    0.0000 C   0  0
   -0.9831    1.7204    0.0000 C   0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0
   -1.9662    0.3862    0.0000 O   0  0
    0.5442   -0.4038    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12  2  1  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16943

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
Norcantharidin

> <ctcr_id>
3032

> <supplier_cmpd_id>
T2894

> <smiles>
O=C1OC(=O)C2C3CCC(O3)C12

> <pd_targets>
{LMNA,KDM4E,TDP1,PPP5C,GMNN,AMPC,PPP1CA,PMP22}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Unclassified protein",Eraser,Hydrolase,Phosphatase,"Lysine demethylase","Protein Phosphatase","Jumonji domain-containing","Serine/threonine prot
ein phosphatase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Signal Transduction","Developmental Biology",Mitotic,"DNA Double-Strand Break Repair","Signaling by GPCR","Nervous system development","M Phase","Nonhomologous End-Joining 
(NHEJ)","Mitotic G1 phase and G1/S transition","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","G1/S Transition","G alpha
 (i) signalling events","Mitotic Anaphase","Activation of the pre-replicative complex","Opioid Signalling","Nuclear Envelope (NE) Reassembly","DARPP-32 events","Initiation of Nuclear Envelope (NE) Ref
ormation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Norcantharidin,5442-12-6,5442126,29745-04-8,29745048,"7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride","7Oxabicyclo(2.2.1)heptane2,3dicarboxylic anhydride","Endothall anhydride","4,7-Epoxyisobe
nzofuran-1,3-dione, hexahydro-","4,7Epoxyisobenzofuran1,3dione, hexahydro",NCTD,"3,6-Endoxohexahydrophthalic anhydride","3,6Endoxohexahydrophthalic anhydride",(+/-)-NCTD,(+/)NCTD,Norcantharadine,(+/-)
-N,(+/)N,T2894,1504153,NORCANTHARIDIN}

> <pdid>
PD001254

> <targets>
{}

> <classes>
{"protein phosphatase inhibitor",antineoplastic}

> <pubchem_cids>
{93004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16944

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Rotundine

> <ctcr_id>
853

> <supplier_cmpd_id>
T2714

> <smiles>
COc1cc2CCN3Cc4c(CC3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{2934-97-6,2934976,Rotundine,10097-84-4,10097844,DL-Tetrahydropalmatine,DLTetrahydropalmatine,"corydalis B",ROTUNDINUM,Tetrahydropalmatin,(+/-)-Tetrahydropalmatine,(+/)Tetrahydropalmatine,"2,3,9,10-Te
tramethoxy-5,8,13,13a-tetrahydro-6H-isoquino(3,2-a)isoquinoline","2,3,9,10Tetramethoxy5,8,13,13atetrahydro6Hisoquino(3,2a)isoquinoline",CHEMBL187892,6H-Dibenzo,6HDibenzo,S2437}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,5-HT Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{5417}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2156  -10.4976    0.0000 C   0  0
   -6.5133   -9.7453    0.0000 O   0  0
   -5.2187  -11.9984    0.0000 N   0  0
   -6.5188  -12.7465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  3  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16945

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
CUDC-101

> <ctcr_id>
1901

> <supplier_cmpd_id>
T3108

> <smiles>
COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO

> <pd_targets>
{HDAC4,ERBB2,HDAC9,HDAC10,EGFR,HDAC7,ABL1,HDAC1,HDAC3,HDAC8,LCK,HDAC5,LYN,HDAC2,HDAC6,FLT3,RET,FGFR2,KDR,SRC,HDAC11}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Histone deacetylase","Protein Kinase","HDAC class IIa","TK protein kinase group","HDAC class IIb","HDAC class I","Tyrosine protein kinase EGFR family","Ty
rosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","Tyrosine prote
in kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","3.5.1.- Histone deacetylases (HDACs)","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor 
tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type V RT
Ks: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcription","Nervous system development","Diseases of signal transduction by
 growth factor receptors and second messengers","Signaling by GPCR","Infectious disease","Disorders of Developmental Biology",Mitotic,"Signaling by Receptor Tyrosine Kinases","Generic Transcription Pa
thway","Axon guidance","Signaling by NOTCH1 in Cancer","GPCR downstream signalling","Leishmania infection","Disorders of Nervous System Development","M Phase","HIV Infection","Signaling by Insulin rec
eptor","Signaling by FGFR in disease","Signaling by VEGF","Signaling by NTRKs","Transcriptional regulation by RUNX2","Semaphorin interactions","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G
 alpha (q) signalling events","Parasite infection","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Host Interactions of HIV factors","Leishmania parasite growth and survival","Tr
anscriptional Regulation by TP53","Insulin receptor signalling cascade","RET signaling","Signaling by FGFR2 in disease","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRKA)","RUNX2 regulates bone develop
ment","Sema4D in semaphorin signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phagocytosis","Loss of function of MECP2
 in Rett syndrome","Mitotic Anaphase","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity"
,"IRS-mediated signalling","FGFR2 mutant receptor activation","VEGFR2 mediated cell proliferation","Signalling to ERKs","RUNX2 regulates chondrocyte maturation","Sema4D induced cell migration and grow
th-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Si
ster Chromatids","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Acetylation","RU
NX2 regulates osteoblast differentiation","PI3K Cascade","Activated point mutants of FGFR2","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{CUDC-101,CUDC101,1012054-59-9,1012054599,"CUDC 101",UNII-1A7Y9MP123,UNII1A7Y9MP123,CHEMBL598797,1A7Y9MP123,7-(4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl)oxy-N-hydroxyheptanamide,7(4(3ethynylanilin
o)7methoxyquinazolin6yl)oxyNhydroxyheptanamide,PubChem19149,"CUDC-101, Free Base","CUDC101, Free Base",SCHEMBL93769,MLS006010163,GTPL8894,AOB6495,DTXSID00143784,E,T3108,S1194}

> <pdid>
PD011097

> <targets>
{HER2,EGFR,HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{24756910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5929   -4.6844    0.0000 C   0  0
   -4.1233   -5.4906    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6933   -0.1206    0.0000 O   0  0
    7.6933   -1.6206    0.0000 C   0  0
    6.3940   -2.3702    0.0000 O   0  0
    8.9933   -2.3706    0.0000 C   0  0
   10.2933   -1.6206    0.0000 C   0  0
   11.5933   -2.3706    0.0000 C   0  0
   11.5933   -3.8706    0.0000 O   0  0
   12.8926   -1.6210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 10  1  0
 19 20  2  0
 20  7  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16946

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Sumatriptan succinate

> <ctcr_id>
1770

> <supplier_cmpd_id>
T0203

> <smiles>
CN[S](=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SUMATRIPTAN SUCCINATE",103628-48-4,103628484,Imitrex,Imigran,Suminat,"Sumavel DosePro",Alsuma,"Sumatriptan (succinate)","GR 43175C",UNII-J8BDZ68989,UNIIJ8BDZ68989,MFCD00902856,"GR 43175","sumatripta
n hydrogen succinate",C18H27N3O6S,CHEBI:64359,J8BDZ68989,"103628-48-4 (succ","103628484 (succ",T0203,S1432,SAM001246579,Prestw-1346,"Sumatriptan succinate","Sumatriptan Succinate",CPD000469158}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{59772}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   19.3737    7.5118    0.0000 F   0  0
   19.3788    6.0118    0.0000 C   0  0
   20.6804    5.2663    0.0000 C   0  0
   20.6856    3.7663    0.0000 C   0  0
   19.3891    3.0119    0.0000 C   0  0
   18.0875    3.7573    0.0000 C   0  0
   16.7888    3.0051    0.0000 C   0  0
   15.4875    3.7529    0.0000 O   0  0
   14.1888    3.0006    0.0000 C   0  0
   14.1940    1.5006    0.0000 C   0  0
   12.8975    0.7461    0.0000 C   0  0
   11.5958    1.4916    0.0000 C   0  0
   10.2972    0.7393    0.0000 N   0  0
    8.9958    1.4870    0.0000 C   0  0
    8.9958    2.9870    0.0000 N   0  0
    7.6968    3.7370    0.0000 C   0  0
    6.3978    2.9870    0.0000 N   0  0
    6.3978    1.4870    0.0000 C   0  0
    5.0987    0.7370    0.0000 C   0  0
    5.0987   -0.7630    0.0000 C   0  0
    6.3978   -1.5130    0.0000 C   0  0
    6.4009   -3.0138    0.0000 N   0  0
    7.7017   -3.7624    0.0000 C   0  0
    8.9994   -3.0101    0.0000 O   0  0
    7.7048   -5.2632    0.0000 C   0  0
    9.0049   -6.0113    0.0000 C   0  0
    7.6968   -0.7630    0.0000 C   0  0
    7.6968    0.7370    0.0000 C   0  0
   11.5907    2.9916    0.0000 C   0  0
   12.8871    3.7461    0.0000 C   0  0
   12.8820    5.2461    0.0000 Cl  0  0
   18.0824    5.2574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 32 38  1  0
 38 39  2  0
 39 25  1  0
 39 29  1  0
 23 40  1  0
 40 41  2  0
 41 20  1  0
 41 42  1  0
 17 43  2  0
 43 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16947

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
AST-1306 TsOH

> <ctcr_id>
3479

> <supplier_cmpd_id>
T6331

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Fc2cccc(COc3ccc(Nc4ncnc5ccc(NC(=O)C=C)cc45)cc3Cl)c2

> <pd_targets>
{ERBB2,ERBB4,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System","Signal Transduction","Nervous system development","Transmission across Chemical Synapses","Signaling by GPCR","Axon guidance","Neurotransmitter receptors an
d postsynaptic signal transmission","GPCR downstream signalling","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling events","Sema4D in semaphorin 
signaling","Post NMDA receptor activation events","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation","EGFR Transactiva
tion by Gastrin"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{1050500-29-2,1050500292,"Allitinib tosylate","AST-1306 TsOH","AST1306 TsOH",AST-6,AST6,"AST-1306 (TsOH)","AST1306 (TsOH)","AST 1306 tosylate",cc-284,cc284,MLS006011282,SCHEMBL230864,AST-6/,AST6/,DTXS
ID30648510,HMS3655D08,HMS3672E13,BCP02099,EX-A2292,EXA2292,ABP000605,s2185,AKOS027288723,CCG-270255,CCG270255,CS-,CS,T6331,S2185,AST-1306}

> <pdid>
PD038945

> <targets>
{EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{25027665}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 C   0  0
   -3.3372    5.2929    0.0000 N   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16  3  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16948

> <plate>
PLATE 002

> <well>
E12

> <supplier_cmpd_name>
Ondansetron hydrochloride

> <ctcr_id>
7076

> <supplier_cmpd_id>
T1478

> <smiles>
Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14

> <pd_targets>
{HTR3A,HTR3B,HTR2C,HTR4,CCKBR,KCNH2,HTR3C,HTR3D,HTR3E,OPRM1,CHRNA7,HTR1D,HTR2A,HTR2B,CHRM1,SIGMAR1,CHRNA4,CHRNB2,CYP3A4,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG
1,GABRG2,GABRG3,GABRP,GABRQ,HTR1B,CHRNA3,CHRNB4,SLC47A2,SLC22A1,SLC22A2,SLC47A1,SLC22A3,HTR1A}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,Transporter,"Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450","Electrochemical transporter","5HT3
 receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","Nicotinic acetylcholine receptor","Cytochrome P450 family 3","GABA-A receptor","SLC superf
amily of solute carriers","Monoamine receptor","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","
SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serotonin receptor","Cholecystokinin receptor","Opioid receptor","Acetylcholine rec
eptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,Transporters,"Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Cytochrome P450","SLC s
uperfamily of solute carriers","5-HT<sub>3</sub> receptors","5-Hydroxytryptamine receptors","Cholecystokinin receptors","Potassium channels","Opioid receptors","Nicotinic acetylcholine receptors","Ace
tylcholine receptors (muscarinic)","CYP3 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels"
,"Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Disease,"Muscle contraction",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Cardia
c conduction","Metabolism of lipids","SLC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Leishmania infection","GPCR downstr
eam signalling","Phase 3 - rapid repolarisation","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine com
pounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (q) signalling events","G alpha (i) signalling events","Acetylcholine binding and downstream events","
Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasi
te infection","Gastrin-CREB signalling pathway via PKC and MAPK","Opioid Signalling","Postsynaptic nicotinic acetylcholine receptors","Biosynthesis of maresins","Organic cation transport","Serotonin r
eceptors","ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors
","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR3A,HTR3B}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{ondansetron,99614-02-5,99614025,Zofran,Zudan,Zophren,Zuplenz,"9-methyl-3-((2-methylimidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4-one","9methyl3((2methylimidazol1yl)methyl)2,3dihydro1Hcarbazol4one",
116002-70-1,116002701,"GR 38032X","GR 38032",CHEBI:7773,99614-01-4,99614014,NCGC00179341-02,NCGC0017934102,DSSTox_CID_3393,DSSToxCID3393,DSSTox-CID-3393,"DSSTox CID 3393",DSSTox_RID_77011,DSSToxRID770
11,DSSTox-RID-77011,"DSSTox RID 77011",DSSTox_GS,DSSToxGS,DSSTox-GS,"DSSTox GS",T1478,SAM002589958,"Ondansetron hydrochloride",CPD001307702}

> <pdid>
PD002938

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4595}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16949

> <plate>
PLATE 002

> <well>
E13

> <supplier_cmpd_name>
Tyrphostin 9

> <ctcr_id>
3295

> <supplier_cmpd_id>
T2479

> <smiles>
CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C

> <pd_targets>
{CYP1A2,LMNA,MAPT,HIF1A,PMP22,LEF,THPO,CYP3A4,GMNN,CYP2C19,ALOX15,HPGD,KMT2A,MEN1,HSD17B10,CYP2C9,FTL,ALDH1A1,FFP,CHRM1,NFKB1,TGR,BLM,TP53,NPSR1,TSHR,AMPC,RECQL,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Unclassified protein","Epigenetic regulator","Membrane receptor","Cytochrome P450",Protease,Oxidoreductase,Reader,Tran
sferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2",Bromodomain,"Small molecule receptor 
(family A GPCR)","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Monoamine receptor
","Short peptide receptor (family A GPCR)","Glycohormone receptor","Atypical protein kinase group","Cytochrome P450 1A1","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C19","Cyt
ochrome P450 2C9","Acetylcholine receptor","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP1 family","CYP3 family","CYP2 family: drug metabolising subset",Lipoxygenases,"Prost
aglandin synthases","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","Glycoprotein hormone receptors",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP sub
family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Cellular responses to external stimuli","Developmental Biology",Disease,Hemostasis,"Vesicle-mediated transport","Signal Transduction","Immune System","DNA R
epair","Gene expression (Transcription)","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Nervous system development","Infectious disease","Plate
let activation","signaling and aggregation","Metabolism of lipids","Metabolism of amino acids and derivatives","Membrane Trafficking","Signaling by GPCR","Cytokine Signaling in Immune system","DNA Dou
ble-Strand Break Repair","Cell Cycle Checkpoints","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmissio
n","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Biosynthesis of spe
cialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","GPCR ligand binding","Signaling by Interleu
kins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Leishmania infection","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","A
ctivation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPM
s","G1/S Transition","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Transcriptional Regulation by TP53",Xenobiotics,"M
itotic Anaphase","Post NMDA receptor activation events","Biosynthesis of maresins","Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Amine
 ligand-binding receptors","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infec
tion","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of mar
esin-like SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing a
nd Strand Exchange","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","
Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"protein tyrosine kinase inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Malonoben,"tyrphostin A9",10537-47-0,10537470,"Tyrphostin 9","2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrile","2(3,5Ditertbutyl4hydroxybenzylidene)malononitrile","NSC 242557","GCP 5126","ENT
 27910","SF 6847","AG 17",UNII-87TE8MRS65,UNII87TE8MRS65,"(3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrile","(3,5Ditbutyl4hydroxybenzylidene)malononitrile",S-15126,S15126,T2479,NSC242557,EI-215,"TYR
PHOSTIN 9"}

> <pdid>
PD002632

> <targets>
{PDGFRK}

> <classes>
{}

> <pubchem_cids>
{5614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -3.5185  -11.1877    0.0000 C   0  0
   -2.5084  -10.0787    0.0000 N   0  0
   -2.0255   -8.7984    0.0000 C   0  0
   -0.5982   -9.0676    0.0000 C   0  0
    0.3883   -9.9779    0.0000 C   0  0
   -1.1605   -9.4210    0.0000 C   0  0
   -1.6595   -7.7040    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.5188   -7.2317    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.9133   -4.8441    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16950

> <plate>
PLATE 002

> <well>
E14

> <supplier_cmpd_name>
Tropisetron hydrochloride

> <ctcr_id>
5794

> <supplier_cmpd_id>
T1173

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl

> <pd_targets>
{HTR3A,HTR3B,HTR4,CHRNA7,HTR3C,HTR3D,HTR3E,CHRNA4,CHRNB2,CHRM1,CYP3A4,CYP2D6,HTR1A,CHRNA1,CHRNB1,CHRND,CHRNG,MAPT,CHRM5,CHRNA3,SLC6A4,CHRNB4,GLRB,GLRA2,GLRA1,AMPC,SMN1,HTT,LMNA,RECQL,APEX1,MTOR}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-cou
pled receptor","Cytochrome P450","Electrochemical transporter",Hydrolase,Reader,Kinase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","Cytochrome P450 fam
ily 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Glycine receptor","Methyl-lysine/arginine binding protein","Protein Kinase","Monoamine receptor","Nicotinic acetylcholine recept
or alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Tudor domain","Atypical protein kinase group","Serotonin receptor","Acetylcholine
 receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","5-HT<sub>3</sub>
 receptors","5-Hydroxytryptamine receptors","Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter tran
sporter family","Glycine receptors",Atypical,"Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction",Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Cell Cycle","DNA Repair","Transmission across Chemical Synapses","Infectious disease"
,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Metabolism of non-coding RNA","RNA Polymerase II Transcription",Mitotic,"Base Excision Repair","Neurotransmitter receptors and post
synaptic signal transmission","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter clea
rance","snRNP Assembly","Generic Transcription Pathway","M Phase","Resolution of Abasic Sites (AP sites)","Leishmania parasite growth and survival","Acetylcholine binding and downstream events","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the 
synaptic cleft","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP5
3","Anti-inflammatory response favouring Leishmania parasite infection","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Post N
MDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","ADORA2B mediated anti-i
nflammatory cytokines production","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",
"Serotonin receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Re
gulation of TP53 Degradation"}

> <broad_targets>
{GLRA1,GLRA2,GLRB,HTR3A,HTR4}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Tropisetron hydrochloride","TROPISETRON HCl",105826-92-4,105826924,"Tropisetron (Hydrochloride)","Tropisetron monohydrochloride",UNII-A19338Q2YO,UNIIA19338Q2YO,CHEBI:77570,A19338Q2YO,"Navoban (TN)",
"3-Tropanylindole-3-carboxylate hydrochloride","3Tropanylindole3carboxylate hydrochloride",MLS001,T1173,SAM001246576,CPD000469156}

> <pdid>
PD013759

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{656664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    5.1278   -8.9351    0.0000 C   0  0
    4.3823   -7.6335    0.0000 C   0  0
    4.9972   -6.2653    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.8911   -7.4715    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
    1.3768    7.4363    0.0000 C   0  0
    0.6243    8.7339    0.0000 C   0  0
   -1.3084    8.2479    0.0000 N   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16951

> <plate>
PLATE 002

> <well>
E15

> <supplier_cmpd_name>
Anlotinib

> <ctcr_id>
11533

> <supplier_cmpd_id>
T3441

> <smiles>
Cc1cc2c([nH]1)ccc(c2F)Oc1c2cc(c(cc2ncc1)OCC1(CC1)N)OC

> <pd_targets>
{FLT4,FLT1,FGFR1,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","VEGF ligand-receptor interactions","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","VEGFR2 media
ted cell proliferation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{KDR,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{4678B,Q27279141,Anlotinib,1058156-90-3,1058156903,"Anlotinib free base",AL3818,UNII-GKF8S4C432,UNIIGKF8S4C432,GKF8S4C432,"1058156-90-3 (free base)","1058156903 (free base)",AL-3818,catequentinib,GTPL
9601,SCHEMBL2063386,CHEMBL4303201,BCP24991,EX-A2427,EXA2427,ZINC117924202,"AL 3818",CS-5396,CS5396,DB11885,SB197,T4094,T3441,"Anlotinib Dihydrochloride"}

> <pdid>
PD056639

> <targets>
{VEGFR2,EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25017411}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7973    0.0000 C   0  0
    9.8644    9.2232    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    7.3946   10.0295    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  3
 30  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16952

> <plate>
PLATE 002

> <well>
E16

> <supplier_cmpd_name>
Risperidal

> <ctcr_id>
4092

> <supplier_cmpd_id>
T0351

> <smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

> <pd_targets>
{HTR3A,ADRB2,HTR1A,HTR1B,SCN10A,HTR2A,DRD2,DRD3,ADRA1A,ADRA1B,ADRA1D,HRH1,ADRA2C,SLC6A4,CYP2C19,PMP22,CYP2D6,HTR2C,ALB,HTR2B,GABRA1,KCNH2,HTR6,CHRM1,HTR1D,SLC6A3,ADRA2B,CACNA1C,CHRM2,TBXA2R,HTR7,H1-0,
HTR1E,DRD4,GLRA1,GSC2,ADRA2A,NET,TSHR,CHRM3,CHRM4,CHRM5,SIGMAR1,HTR1F,ARRB1,ADRB1,CCKBR,OPRK1,DRD5,OPRD1,HTR5A,CCK,CYSLTR1,OPRM1,TAC1,SLC22A2,SLC47A1,HRH2,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Transporter,Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated 
ion channel","Electrochemical transporter","Cytochrome P450",Transferase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","
Cytochrome P450 family 2","GABA-A receptor","Potassium channels","Voltage-gated calcium channel","Glycine receptor","Peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter tran
sporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Short peptide receptor (
family A GPCR)","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Adrenergic receptor","Serotonin receptor","Dopamine receptor","His
tamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Prostanoid receptor","Cholecystokinin receptor","Opioid receptor","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Sigma receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"5-Hydroxytryptamine receptors","Voltage-gated sodium channels","Dopamine receptors","Histamine receptors","SLC6 neurotransmit
ter transporter family","CYP2 family: drug metabolising subset","GABA<sub>A</sub> receptors","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Prostanoid re
ceptors","Glycine receptors","Glycoprotein hormone receptors","Cholecystokinin receptors","Opioid receptors","Leukotriene receptors","SLC22 family of organic cation and anion transporters","SLC47 fami
ly of multidrug and toxin extrusion transporters","Monoamine transporter subfamily","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Developmental Biology",Metabolism,"Muscle contraction","Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small 
molecules","Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","Nervous system development","Biological oxidations","Metabolism of lipids","Cardiac conduction","Disorders 
of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","SLC-mediated transme
mbrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Axon guidance","Neurotransmitter clearance","Phase I - Functionalizati
on of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Phase 3 - rapid repolarisation","SLC transporter disorders","Cellular Senescence","SARS-CoV 
Infections","Oncogenic MAPK signaling","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt met
abolism","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","NCAM signaling for neurite out-growth","DNA Damage/Telomere Stress Induced Senescence","Potential
 therapeutics for SARS","Signaling by RAS mutants","G alpha (q) signalling events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","An
ti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Xenobiotics,"Recycling of bile acids and salts","NCAM1 interact
ions","Eicosanoid ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC and MAPK","M
ECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","Dopamine receptors","Histamine receptors",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Prostanoid ligand receptors","LTC4-CYSLTR mediated IL4 production","G-protei
n activation","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW102,risperidone,106266-06-2,106266062,Risperidal,Risperdal,Rispolept,"Risperdal Consta",Risperin,Rispolin,Sequinan,Apexidone,Risperidonum,Risperidona,"Risperdal M-Tab","Risperdal MTab",Belivon,P
sychodal,Spiron,"R 64 766",C23H27FN4O2,UNII-L6UH7ZF8HC,UNIIL6UH7ZF8HC,"R 64766",R-64766,R64766,"R 64",7,T0351,SAM001246595,Prestw-1029,CPD000466323,Risperidone}

> <pdid>
PD000218

> <targets>
{5-HT Receptor,Dopamine Receptor,P-glycoprotein}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16953

> <plate>
PLATE 002

> <well>
E17

> <supplier_cmpd_name>
Dacomitinib

> <ctcr_id>
7526

> <supplier_cmpd_id>
T2483

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4

> <pd_targets>
{EGFR,ERBB2,LCK,ERBB4,SRC,ERBB3,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Src family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Neuronal System","Immune System","Signaling by GPCR","Nervous system development","Infectious disease","Transmission across Chemical Synapses","
Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","GPCR downstream signalling","Axon guidance","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Signaling by NTRKs","Signaling by Interleukins","G alpha (q) signalling events","Semaphorin interactions","Host Interactions of HIV factors","Activation of NMDA receptors and postsynaptic events
","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pat
hogenesis","Post NMDA receptor activation events","Signalling to ERKs","Interleukin-15 signaling","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Nef-mediat
es down modulation of cell surface receptors by recruiting them to clathrin adapters","Long-term potentiation","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{PF299,Q-4059,Q4059,J-500784,J500784,Q17130597,"PF-299804 (Dacomitinib PF-00299804)","PF299804 (Dacomitinib PF00299804)",Dacomitinib,1110813-31-4,1110813314,PF299804,"Dacomitinib (PF299804, PF299)",PF
-00299804,PF00299804,Vizimpro,UNII-2XJX250C20,UNII2XJX250C20,"Dacomitinib (PF299804)",pf00299804,2XJX250C20,"PF 002998",T2483,S2727,"Dacomitinib (PF299804,PF-00299804)"}

> <pdid>
PD010693

> <targets>
{EGFR,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11511120}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   12.6008    1.2633    0.0000 Cl  0  0
   -0.4790    3.2447    0.0000 C   0  0
   -0.4497    1.7450    0.0000 N   0  0
    0.0899   -0.9624    0.0000 C   0  0
   -1.2593   -1.0074    0.0000 C   0  0
   -2.2487   -1.7270    0.0000 C   0  0
   -1.9429   -0.3058    0.0000 C   0  0
   -0.6656    0.3688    0.0000 C   0  0
    0.7196   -0.2249    0.0000 C   0  0
    1.9159   -0.1079    0.0000 C   0  0
    1.2773   -1.5561    0.0000 C   0  0
    3.1391    0.7273    0.0000 N   0  0
    4.4927    0.0791    0.0000 C   0  0
    4.6076   -1.4165    0.0000 O   0  0
    5.7314    0.9265    0.0000 C   0  0
    5.7531    2.4136    0.0000 N   0  0
    7.1915    2.8392    0.0000 N   0  0
    7.6927    4.2530    0.0000 C   0  0
    8.0400    1.6033    0.0000 C   0  0
    9.5272    1.4071    0.0000 C   0  0
   10.1008    0.0211    0.0000 C   0  0
    9.1873   -1.1687    0.0000 C   0  0
    7.7002   -0.9725    0.0000 C   0  0
    7.1266    0.4135    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16954

> <plate>
PLATE 002

> <well>
E18

> <supplier_cmpd_name>
Granisetron hydrochloride

> <ctcr_id>
3291

> <supplier_cmpd_id>
T1042

> <smiles>
Cl.CN1C2CCCC1CC(C2)NC(=O)c3nn(C)c4ccccc34

> <pd_targets>
{KCNH2,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,CHRNA4,CHRNB2,SLC22A2,SLC47A1,CHRNA3}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Ligand-gated ion channel","Electrochemical transporter","Potassium channels","5HT3 receptor","Nicotinic acetylcholine receptor","SLC superfamily
 of solute carriers","Voltage-gated potassium channel","Nicotinic acetylcholine receptor alpha subunit","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin ext
rusion transporters"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","Ligand-gated ion channels","SLC superfamily of solute carriers","Potassium channels","5-HT<sub>3</sub> receptors","SLC22 family of organic ca
tion and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Transport of small molecules","Cardiac conduction","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Phase 3 - rapid repolarisati
on","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Acetylch
oline binding and downstream events","Organic cation transport","Postsynaptic nicotinic acetylcholine receptors","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Granisetron hydrochloride","Granisetron HCl",107007-99-8,107007998,Kytril,"Granisetron (Hydrochloride)",C18H24N4O.HCl,"BRL 43694A","BRL 43694",GranisetronHydrochloride,SCHEMBL33433,MLS003915623,CHEM
BL1237080,HY-B0071A,HYB0071A,BRL-43694A,BRL43694A,Pharmakon1600-01502365,Pharmakon160001502365,BCP021,S1345}

> <pdid>
PD009662

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{65264,57516016}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16955

> <plate>
PLATE 002

> <well>
E19

> <supplier_cmpd_name>
Endoxifen Z-isomer

> <ctcr_id>
11279

> <supplier_cmpd_id>
T2280

> <smiles>
CC/C(C1=CC=CC=C1)=C(C2=CC=C(O)C=C2)/C3=CC=C(OCCNC)C=C3

> <pd_targets>
{CYP19A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{E/Z)ENDOXIFE,Endoxifen,112093-28-4,112093284,Z-Endoxifen,ZEndoxifen,4-Hydroxy-N-desmethyltamoxifen,4HydroxyNdesmethyltamoxifen,(Z)-Endoxifen,(Z)Endoxifen,N-Desmethyl-4-hydroxytamoxifen,NDesmethyl4hyd
roxytamoxifen,110025-28-0,110025280,"Endoxifen free base",UNII-46AF8680RC,UNII46AF8680RC,4OHNDtam,"Endoxifen Z-Isomer","Endoxifen ZIsomer",(E/Z)-Endoxifen,(E/Z)Endoxifen,4-Hydroxy-N-desmethyl-tamoxife
n,C,T4281,T2280,"Endoxifen Z-isomer"}

> <pdid>
PD016536

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10090750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3972   -0.1518    0.0000 O   0  0
    6.3972   -1.6518    0.0000 C   0  0
    5.0980   -2.4014    0.0000 O   0  0
    7.6972   -2.4018    0.0000 C   0  0
    8.9972   -1.6518    0.0000 C   0  0
   10.2972   -2.4018    0.0000 C   0  0
   10.2972   -3.9018    0.0000 O   0  0
   11.5965   -1.6522    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16956

> <plate>
PLATE 002

> <well>
E20

> <supplier_cmpd_name>
RU 24969 hemisuccinate

> <ctcr_id>
1697

> <supplier_cmpd_id>
T2289

> <smiles>
COc1ccc2[nH]cc(C3=CCNCC3)c2c1.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNIIRKG24J8KJR,"UNII RKG24J8KJR",RKG24J8KJR,SMR000466294,MLS001424154,ACMC-20c9db,ACMC20c9db,"ACMC 20c9db",MLS000758988,DTXSID40995628,HMS2052M03,HMS3394M03,BCP08976,MFCD31540074,AKOS015962510,CCG-10
1077,CCG101077,"CCG 101077",NC00327,"5,6-Dimethyl-2-(pyridin-4-yl)-2,3-dihydro-1H-benzo(d)imidazole","5,6Dimethyl2(pyridin4yl)2,3dihydro1Hbenzo(d)imidazole","5,6 Dimethyl 2 (pyridin 4 yl) 2,3 dihydro 
1H benzo(d)imidazole",5-methox,5methox,"5 methox",T2289,SAM001247095,"RU 24969 hemisuccinate",CPD000466294}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{108028}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5009    2.2405    0.0000 N   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16957

> <plate>
PLATE 002

> <well>
E21

> <supplier_cmpd_name>
AG18

> <ctcr_id>
1322

> <supplier_cmpd_id>
T2063

> <smiles>
Oc1ccc(cc1O)C=C(C#N)C#N

> <pd_targets>
{KDM4E,SMN1,HIF1A,AMPC,CYP3A4,CYP19A1,KMT2A,MEN1,HSD17B10,ALDH1A1,EGFR,ALPL,TSHR,RORC,PMP22,ALD,L3MBTL1,ALPI,PTK2B,TP53,CYP2D6,THPO,CCNE1,CDK2,LMNA,MAPT,TGR,FFP,BLM,NFKB1,CYP2C19,CYP2C9,AKR1B1,NS1,HPG
D,KDM4C,CYP1A2,IMPA1,ALOX15,MAPK1,ALOX12}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Other cytosolic protein",Eraser,Reader,Hydrolase,"Cytochrome P450",Oxidoreduct
ase,Kinase,Phosphatase,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,"Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 fa
mily 19",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Jumonji domain-containing","Tudor
 domain","Cytochrome P450 family 3A","Cytochrome P450 family 19A","TK protein kinase group","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","MBT domain","Cytochrome P450 family 
2D","CMGC protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 19A1","Tyrosine protein kinase EGFR family","Nuclear hormone receptor sub
family 1 group F member 3","Tyrosine protein kinase Fak family","Cytochrome P450 2D6","CMGC protein kinase CDK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein 
kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Eicosanoid turnover","Inos
itol phosphate turnover","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","CYP3 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Receptor kinases","Glycoprotein hormone receptors","1F. Ret
inoic acid-related orphans","CYP2 family: drug metabolising subset","Prostaglandin synthases","CYP1 family","Inositol monophosphatase",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK
: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","Type I RTKs: ErbB (epidermal growth fac
tor) receptor family","Fak family"}

> <pathway_reactome>
{"Metabolism of RNA","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins",Disease,"Gene expression (Transcription)","Developmental Biology","Immune System
","Cell Cycle",Hemostasis,"Neuronal System","DNA Repair","Metabolism of non-coding RNA","Cellular responses to stress","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and der
ivatives","Signaling by GPCR","Post-translational protein modification","Infectious disease","RNA Polymerase II Transcription","Nervous system development","Cytokine Signaling in Immune system","Cell 
Cycle Checkpoints","Platelet activation","signaling and aggregation",Mitotic,"Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Inositol phosphate met
abolism","Innate Immune System","snRNP Assembly","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Branched-chain a
mino acid catabolism","GPCR downstream signalling","Post-translational modification: synthesis of GPI-anchored proteins","Leishmania infection","Generic Transcription Pathway","EGR2 and SOX10-mediated
 initiation of Schwann cell myelination","Signaling by Interleukins","G1/S DNA Damage Checkpoints","Phospholipid metabolism","Platelet Aggregation (Plug Formation)","M Phase","Neurotransmitter recepto
rs and postsynaptic signal transmission","Homology Directed Repair","Metabolism of steroids","RHO GTPase Effectors","Synthesis of IP2",IP,"and Ins in the cytosol","Toll-like Receptor Cascades","Oxygen
-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","G alpha (q) signalling events
","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Interleukin-2 family signaling","p53-Dependent G1/S DNA damage checkpoint","Glyc
erophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Int
erleukin-1 family signaling","Metabolism of steroid hormones","RHO GTPases activate PKNs","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of maresins","Endogenou
s sterols","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Regulation of T
P53 Activity","Interleukin-2 signaling","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Synthesis of PA","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombina
tion (HRR)","Interleukin-1 signaling","Pregnenolone biosynthesis","Biosynthesis of D-series resolvins","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3"
,"Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","EGFR Transactivation by Gastrin","ADORA2B mediated anti-inflammatory cytokines producti
on","Regulation of TP53 Activity through Methylation","Stabilization of p53","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and
 Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase 
activation","Biosynthesis of DPAn-3-derived maresins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{"Tyrphostin 23",118409-57-7,118409577,"Tyrphostin A23","AG 18",RG-50810,RG50810,AG-18,AG18,"(3,4-Dihydroxybenzylidene)malononitrile","(3,4Dihydroxybenzylidene)malononitrile","2-(3,4-dihydroxybenzylid
ene)malononitrile","2(3,4dihydroxybenzylidene)malononitrile","2-((3,4-dihydroxyphenyl)methylidene)propanedinitrile","2((3,4dihydroxyphenyl)methylidene)propanedinitrile",ag18,Propanedinitrile,2-((3,2((
3,4,T2063,EI-191,S8009,"TYRPHOSTIN 23"}

> <pdid>
PD002603

> <targets>
{EGFRK,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{2052}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 N   0  0
    2.6197  -10.4955    0.0000 C   0  0
    3.9163   -9.7412    0.0000 O   0  0
    2.6252  -11.9963    0.0000 C   0  0
    3.9254  -12.7443    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    2.6300  -14.9964    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    0.0206  -10.5037    0.0000 C   0  0
    0.0234  -12.0038    0.0000 C   0  0
   -1.2742  -12.7563    0.0000 C   0  0
   -2.5747  -12.0089    0.0000 C   0  0
   -2.5776  -10.5089    0.0000 C   0  0
   -1.2801   -9.7563    0.0000 N   0  0
    7.7279   -4.8732    0.0000 O   0  0
    7.7279   -6.3732    0.0000 C   0  0
    6.4286   -7.1228    0.0000 O   0  0
    9.0278   -7.1232    0.0000 C   0  0
   10.3278   -6.3732    0.0000 C   0  0
   10.3293   -4.8724    0.0000 C   0  0
    9.0307   -4.1215    0.0000 O   0  0
   11.6285   -4.1228    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16958

> <plate>
PLATE 002

> <well>
E22

> <supplier_cmpd_name>
WAY-100635 Maleate

> <ctcr_id>
8199

> <supplier_cmpd_id>
T2631

> <smiles>
COc1ccccc1N2CCN(CC2)CCN(C(=O)C3CCCCC3)c4ccccn4.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY100635 MALEAT",SCHEMBL4077972,CHEMBL1256924,AOB6812,DTXSID60474703,QCR-206,QCR206,C29H38N4O6,HMS2233G03,HMS3263F20,HMS3884D14,EX-A2180,EXA2180,Tox21_501229,Tox21501229,Tox21-501229,"Tox21 501229",
"WAY-100635 maleate salt, powder","WAY100635 maleate salt, powder",AKOS024458129,CCG-222533,CCG222533,CS-0417,CS0417,LP01229,NCGC00094471-01,NCGC0009447101,NCGC00261914-01,NCGC0026191401,A,T3453,T2631
,S2663,"WAY-100635 maleate salt","WAY-100635 Maleate"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11957721}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    1.2916   -5.2495    0.0000 C   0  0
    1.2948   -3.7495    0.0000 N   0  0
   -0.0028   -2.9971    0.0000 C   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7504    0.0000 C   0  0
    3.9010    0.7496    0.0000 O   0  0
    3.8617   -2.2295    0.0000 C   0  0
    5.1601   -2.9806    0.0000 C   0  0
    6.4597   -2.2317    0.0000 C   0  0
    6.4610   -0.7317    0.0000 C   0  0
    5.1626    0.0194    0.0000 C   0  0
   10.2610    0.0000    0.0000 O   0  0
   10.2610   -1.5000    0.0000 C   0  0
    8.9617   -2.2496    0.0000 O   0  0
   11.5610   -2.2500    0.0000 C   0  0
   12.8610   -1.5000    0.0000 C   0  0
   14.1609   -2.2500    0.0000 C   0  0
   14.1609   -3.7500    0.0000 O   0  0
   15.4602   -1.5004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16959

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Desvenlafaxine succinate hydrate

> <ctcr_id>
250

> <supplier_cmpd_id>
T6188

> <smiles>
CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Desvenlafaxine Succinate","WY 45233 succinate",448904-47-0,448904470,"Desvenlafaxine succinate anhydrous","O-Desmethylvenlafaxine succinate","ODesmethylvenlafaxine succinate",C16H25NO2.C4H6O4,"4-(2-
(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol succinate","4(2(dimethylamino)1(1hydroxycyclohexyl)ethyl)phenol succinate","Ventab DX",T6188,S4112,"Desvenlafaxine succinate hydrate"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9800068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 N   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16960

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
Xylazine hydrochloride

> <ctcr_id>
3792

> <supplier_cmpd_id>
T1500

> <smiles>
Cc1cccc(C)c1NC2=NCCCS2

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,TSHR,CYP3A4,CYP2D6,ADRA1A,ADRA1B,ADRA1D,RORC,CHRM1,LMNA,PMP22,MAPT,BLM}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Other cytosolic protein","Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor","
Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Monoamine receptor","Glycohorm
one receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Adrenergic receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Nuclear hormone 
receptor subfamily 1 group F member 3","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Glycoprotein hormone receptors","CYP3 family",Adrenoceptors,"CYP2 family: drug metabolising subset","1F.
 Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Developmental Biology","Neuronal System","DNA Repair","Infectious disease","Metabolism of lipids","Signaling b
y GPCR","Biological oxidations","RNA Polymerase II Transcription",Mitotic,"Nervous system development","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Leishmania infection","
Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Phase I - Functionalization of compounds","Generic Transcription Pathway","M Phase","EGR2 and SOX10-mediated initiatio
n of Schwann cell myelination","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs"
,"Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsyna
ptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Amine ligand
-binding receptors",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","ADORA2B med
iated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Activation o
f AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW59,xylazine,7361-61-7,7361617,"N-(2,6-Dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine","N(2,6Dimethylphenyl)5,6dihydro4H1,3thiazin2amine",Rompun,Xylazin,Xilazina,Xylazinum,"BAY 1470","4H-1,3-
Thiazin-2-amine, N-(2,6-dimethylphenyl)-5,6-dihydro-","4H1,3Thiazin2amine, N(2,6dimethylphenyl)5,6dihydro","WH 7286","Bayer 1470",UNII-2KFG9TP5V8,UNII2KFG9TP5V8,2-(2,2(2,6-Dimethylani,6Dimethylani,T15
00,1501200,Prestw-598,"Xylazine hydrochloride",XYLAZINE,Xylazine}

> <pdid>
PD001454

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5707}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -1.6237   -2.6861    0.0000 C   0  0
   -2.5320   -3.8798    0.0000 N   0  0
   -3.9480   -3.3848    0.0000 C   0  0
   -3.9149   -1.8852    0.0000 C   0  0  1  0  0  0
   -3.4611   -0.4005    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    5.0987   -1.1897    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  7  1  0
 11 12  1  0
 12  7  1  0
  2 13  1  0
  1 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16961

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
Amitifadine hydrochloride

> <ctcr_id>
12038

> <supplier_cmpd_id>
T2092

> <smiles>
c1(c(ccc(c1)[C@]12CNC[C@H]1C2)Cl)Cl.Cl

> <pd_targets>
{SLC6A3,NET,SLC6A4,SLC6A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Disorders of transmembrane transporters","Transmission across Chemical Synapses","SLC transporter disorders","Neurotransmitter clearance","Defective SLC6A3 causes Parkinson
ism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)"}

> <broad_targets>
{SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotonin transporter (SERT) inhibitor"}

> <synonyms>
{"AMITIFADINE HYDROCHLORIDE","Amitifadine HCl",410074-74-7,410074747,"Amitifadine (hydrochloride)",UNII-R01R720TVG,UNIIR01R720TVG,R01R720TVG,"Amitifadine hydrochloride (USAN)","410074-74-7 (HCl)","410
074747 (HCl)",(1R,5S)-1-(3,5S)1(3,4-DICHLOROPHENYL)-3-AZABICYCLO(3.1.0)HEXANE,4DICHLOROPHENYL)3AZABICYCLO(3.1.0)HEXANE,T2092,"Amitifadine hydrochloride"}

> <pdid>
PD063348

> <targets>
{5-HT,Dopamine,"Norepinephrine (NE)"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11680542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   11.4904   -5.2561    0.0000 H   0  3
    8.9904   -5.2561    0.0000 Cl  0  5
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1717  -12.0118    0.0000 O   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16962

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Ritodrine hydrochloride

> <ctcr_id>
1442

> <supplier_cmpd_id>
T1433

> <smiles>
[H+].[Cl-].CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2

> <pd_targets>
{GALR3,ADRB2,ADRB3,HIF1A,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short peptide re
ceptor (family A GPCR)","Monoamine receptor","Galanin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Galanin receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli","Cell Cycle","Signaling by GPCR","Infectious disease","Cellular responses to stress",Mitotic,"GPCR ligand binding","Leishmania i
nfection","Cellular response to hypoxia","M Phase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor 
Alpha","Mitotic Metaphase and Anaphase","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory c
ytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026750105,"Ritodrine hydrochloride","DU21220 (hydrochloride)",MLS000069561,SMR000058836,"23239-51-2 (HCl)","23239512 (HCl)",threo-DU21220,threoDU21220,Opera_ID_1136,OperaID1136,Opera-ID-1136,"Ope
ra ID 1136",SPECTRUM1501149,SCHEMBL3677545,CHEMBL1367605,NIOSH/DO6524500,HMS1921L05,Pharmakon1600-01501149,Pharmakon160001501149,CCG-3,CCG3,1501149,S2533,"RITODRINE HYDROCHLORIDE","Ritodrine HCl"}

> <pdid>
PD009677

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"muscle relaxant (smooth)","Neuronal Signaling"}

> <pubchem_cids>
{657393,6603122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
   12.5852   -0.0431    0.0000 H   0  3
   10.0852   -0.0431    0.0000 Cl  0  5
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16963

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
Cyproheptadine hydrochloride

> <ctcr_id>
1615

> <supplier_cmpd_id>
T0174

> <smiles>
[H+].[Cl-].CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24

> <pd_targets>
{HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,CYP2C19,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HRH4,SLC6A2,SETD7,ADRA1A,HRH1,TSHR,ALDH1A1,TP53,CYP2D6,DRD2,DRD3,SCN1A,SCN2A,SCN
3A,FFP,LEF,ADRA1B,SLC6A4,HTT,ADRA1D,DRD1,DRD4,DRD5,CYP1A2,HSD17B10,PMP22,RORC,LMNA,MAPT,KMT2A,MEN1,ADRA2B,HRH2,KCNH2,ADRA2C,CACNA1C,ADRA2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Epigenetic regulator","Transcription factor","Ion channel","Unclassified protein","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled
 receptor","Cytochrome P450","Electrochemical transporter",Writer,Oxidoreductase,"Voltage-gated ion channel",Transferase,Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Kinase,"Small mol
ecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Protein methyltransferase","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Metallo p
rotease","5HT3 receptor","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1",Bromodomain,"Potassium channels","Voltage-gated calcium channel","Protein Kinase","Monoamine receptor","Cytoc
hrome P450 family 2C","SLC06 neurotransmitter transporter family","SET domain","Glycohormone receptor","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Nuclear horm
one receptor subfamily 1 group F","Voltage-gated potassium channel","Atypical protein kinase group","Serotonin receptor","Cytochrome P450 2C19","Acetylcholine receptor","Histamine receptor","Adrenergi
c receptor","Cytochrome P450 2D6","Dopamine receptor","Metallo protease M34 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family",
"Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Ligand-gated ion channels","Nuclear h
ormone receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","Histamine receptors","SLC6 neurotransmitter transporter f
amily","2.1.1.43 Histone methyltransferases (HMTs)",Adrenoceptors,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","5-HT<sub>3</sub> receptors","CYP1 family
","1F. Retinoic acid-related orphans","Potassium channels","Voltage-gated calcium channels",Atypical,"Monoamine transporter subfamily","Voltage-gated potassium channels","Phosphatidyl inositol 3' kina
se-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Chromatin organization","Cell Cycle","Neuronal System","Gene expression (Transcription)","Developmental Biology","Muscle contraction","Biological oxidations"
,"Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Chromatin modifying enzymes","Cell Cycle Checkpoints","Transmission across Chemical Synapses","RNA Polymerase II Tr
anscription","Metabolism of amino acids and derivatives","Nervous system development",Mitotic,"Cardiac conduction","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand bindin
g","SLC transporter disorders","PKMTs methylate histone lysines","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Neurotransmitter clearance","Neurotransmitter receptors and pos
tsynaptic signal transmission","Generic Transcription Pathway","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Phase 3 - rapid repola
risation","Axon guidance","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intoleran
ce (OI)","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Tra
nscriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53",X
enobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","R
UNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Post NMDA receptor activation events","NCAM1 interactions","Regulation of TP53 Activity","CYP2E1 reactions","ADORA2B mediated ant
i-inflammatory cytokines production","Serotonin receptors","Histamine receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Stabilization of p53","Dopamine receptors","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiqu
itin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,CHRM1,CHRM2,CHRM3,HRH1,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{RESTW10,"RESTW 10",AKOS024366257,MCULE-4137922083,MCULE4137922083,"MCULE 4137922083",ST50999681,"4-dibenzo(b,f)(7)annulen-5-ylidene-1-methylpiperidine, chloride","4dibenzo(b,f)(7)annulen5ylidene1meth
ylpiperidine, chloride","4 dibenzo(b",f)(7)ann,S2044,SAM001246883,1505973,Prestw-103,"Cyproheptadine HCl",CPD000058431,"CYPROHEPTADINE HYDROCHLORIDE","Cyproheptadine hydrochloride"}

> <pdid>
PD010029

> <targets>
{"Histamine Receptor"}

> <classes>
{antipruritic,H1-antihistamine,"Neuronal Signaling"}

> <pubchem_cids>
{43834424,657241,13770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16964

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Guanabenz Acetate

> <ctcr_id>
1218

> <supplier_cmpd_id>
T6522

> <smiles>
NC(=N)N/N=C/c1c(Cl)cccc1Cl

> <pd_targets>
{CYP2D6,HIF1A,LMNA,CYP1A2,TSHR,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide recept
or (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P45
0 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Signal Transduction","Biological oxidations","Cellular responses to stress",Mitotic,"Infectious disease","Signaling by GPCR",
"Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Leishmania infection","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Oxygen-dependent prolin
e hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Mitotic Anaphase","Ant
i-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{guanabenz,"Guanabenz acetate","Wy 8678 base",Guanabenzum,"Wy 8678",Wy-8678,Wy8678,NSC-68982,NSC68982,"N-(2,6-Dichlorobenzylidene)-N'-amidinohydrazine","N(2,6Dichlorobenzylidene)N'amidinohydrazine",50
51-62-7,5051627,"((2,6-Dichlorobenzylidene)amino)guanidine","((2,6Dichlorobenzylidene)amino)guanidine",UNII-GGD30112WC,UNIIGGD30112WC,Hydrazinecarboximidamide,2-((2,2((2,6-dic,6dic,"NSC 68982",Guanabe
nz}

> <pdid>
PD013220

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5702063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -11.6975    0.7116    0.0000 C   0  0
  -12.9991    1.4571    0.0000 C   0  0
  -13.0044    2.9571    0.0000 C   0  0
  -11.7079    3.7116    0.0000 C   0  0
  -10.4063    2.9662    0.0000 C   0  0
   -9.1099    3.7207    0.0000 F   0  0
  -14.3060    3.7026    0.0000 F   0  0
  -11.6923   -0.7884    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 22 26  1  0
 20 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16965

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Lasmiditan

> <ctcr_id>
12039

> <supplier_cmpd_id>
T3704

> <smiles>
CN1CCC(CC1)C(=O)c1nc(ccc1)NC(=O)c1c(cc(cc1F)F)F

> <pd_targets>
{HTR1F}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Lasmiditan,439239-90-4,439239904,"2,4,6-Trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6TrifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide",COL-144,COL144,lasmit
idan,UNII-760I9WM792,UNII760I9WM792,LY573144,"2,4,6-trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6trifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide","439239-90
-4 (free base","439239904 (free base",T3704}

> <pdid>
PD049876

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11610526}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16966

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Droxidopa

> <ctcr_id>
11136

> <supplier_cmpd_id>
T2547

> <smiles>
c1(cc(c(cc1)O)O)[C@H]([C@H](N)C(=O)O)O

> <pd_targets>
{CHRM1,NR1I2,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,FFP,BLM,TDP1,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Transferase,Hydrolase,"Small molecule receptor (famil
y A GPCR)","Nuclear hormone receptor subfamily 1","Monoamine receptor","Nuclear hormone receptor subfamily 1 group I","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group I member 2","
Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Amino acid hydroxylases","Acetylcholine receptors (muscarinic)","1I. Vitamin D receptor-like receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Disease,Metabolism,"DNA Repair","Cell Cycle","Signaling by GPCR","Post-translational protein modification","Infectious disease","Metabolism of amino aci
ds and derivatives","DNA Double-Strand Break Repair",Mitotic,"GPCR ligand binding",SUMOylation,"Leishmania infection","Phenylalanine and tyrosine metabolism","Homology Directed Repair","Nonhomologous 
End-Joining (NHEJ)","M Phase","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survival","Phenylalanine metabolism","HDR through Homol
ogous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","SUMOylation of intracellular receptors","Anti-inflammatory response favou
ring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Muscarinic acetylcholine receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines pro
duction","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformat
ion"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH}

> <broad_moa>
{"norepinephrine precursor"}

> <synonyms>
{droxidopa,23651-95-8,23651958,L-DOPS,LDOPS,DOPS,Northera,"(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid","(2S,3R)2amino3(3,4dihydroxyphenyl)3hydroxypropanoic acid",3916-18-5,3916185
,threo-Dopaserine,threoDopaserine,L-Threodops,LThreodops,"DL-threo-3,4-Dihydroxyphenylserine","DLthreo3,4Dihydroxyphenylserine",DL-threo-Droxidopa,DLthreoDroxidopa,UNII-J7A92W69L7,UNIIJ7A92W69L7,"SM 5
688",CHEBI:31524,L-di,Ldi,T2547,Droxidopa}

> <pdid>
PD014696

> <targets>
{"Adrenergic Receptor"}

> <classes>
{Neuroscience,"GPCR/G Protein"}

> <pubchem_cids>
{92974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    0.0887   -2.2858    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
   -1.3883    2.7066    0.0000 C   0  0
    1.1419    3.1112    0.0000 C   0  0
    0.3656    1.0236    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16967

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Eucalyptol

> <ctcr_id>
12040

> <supplier_cmpd_id>
T1714

> <smiles>
CC12CCC(CC1)C(C)(C)O2

> <pd_targets>
{TSHR,LMNA,UCHL1,RECQL,MAPT,TRPM8}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel","Peptide receptor (family A GPCR)
","Cysteine protease","Transient receptor potential channel","Glycohormone receptor","Cysteine protease CA clan","Cysteine protease C12 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Peptidases and proteinases","Voltage-gated ion channels","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Transient Rece
ptor Potential channels","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{Disease,"Cell Cycle","Metabolism of proteins","Neuronal System","Transport of small molecules","Infectious disease",Mitotic,"Post-translational protein modification","Transmission across Chemical Syn
apses","Ion channel transport","Leishmania infection","M Phase",Deubiquitination,"Neurotransmitter receptors and postsynaptic signal transmission","Stimuli-sensing channels","Leishmania parasite growt
h and survival","Mitotic Metaphase and Anaphase","UCH proteinases","Activation of NMDA receptors and postsynaptic events","TRP channels","Anti-inflammatory response favouring Leishmania parasite infec
tion","Mitotic Anaphase","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{Eucalyptol,cineole,"1,8-Cineole","1,8Cineole",470-82-6,470826,"1,8-Cineol","1,8Cineol",Cajeputol,Zineol,"1,8-Epoxy-p-menthane","1,8Epoxypmenthane",Eucalyptole,Eucapur,"1,3,3-Trimethyl-2-oxabicyclo(2.
2.2)octane","1,3,3Trimethyl2oxabicyclo(2.2.2)octane",Terpan,p-Cineole,pCineole,"1,8-Oxido-p-menthane","1,8Oxidopmenthane",Eukalyptol,CINEOL,Cucalyptol,Soledum,EUCALYP,T1714}

> <pdid>
PD002333

> <targets>
{5-HT,IL-1¦Â,"Potassium Channel",TNF-¦Á}

> <classes>
{Apoptosis,"GPCR/G Protein",Immunology/Inflammation,"Membrane Transporter/Ion Channel",Neuroscience}

> <pubchem_cids>
{2758}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
    9.4504    6.4036    0.0000 C   0  0
    9.1445    4.9351    0.0000 C   0  0
   10.2636    3.9363    0.0000 C   0  0
   10.5691    5.4047    0.0000 C   0  0
    7.7193    4.4647    0.0000 N   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0  1  0  0  0
    4.8689    3.5238    0.0000 O   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 S   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   14.3698    3.4294    0.0000 O   0  0
   14.3698    1.9294    0.0000 C   0  0
   13.0705    1.1798    0.0000 O   0  0
   15.6698    1.1794    0.0000 C   0  0
   16.9698    1.9294    0.0000 C   0  0
   16.9712    3.4302    0.0000 C   0  0
   15.6726    4.1810    0.0000 O   0  0
   18.2705    4.1798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16968

> <plate>
PLATE 002

> <well>
F12

> <supplier_cmpd_name>
Timolol Maleate

> <ctcr_id>
779

> <supplier_cmpd_id>
T0475

> <smiles>
CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EINECS 248-034-7","EINECS 2480347","D-Timolol maleate","DTimolol maleate",26839-77-0,26839770,"(R)-(+)-Timolol Maleate","(R)(+)Timolol Maleate",UNII-78U14B243Y,UNII78U14B243Y,"R-enantiomertimolol ma
leate","Renantiomertimolol maleate",78U14B243Y,"(R)-Timolol hydrogen maleate","(R)Timolol hydrogen maleate","(R)-Timolol maleate","(R)Timolol maleate","(+)-Timolol maleate","(+)Timolol maleate","Timol
ol maleate",R-enantiome,Renantiome,1500578,"TIMOLOL MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{"betaadrenergic blocker"}

> <pubchem_cids>
{5702122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22  5  2  0
 22 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16969

> <plate>
PLATE 002

> <well>
F13

> <supplier_cmpd_name>
Nuciferine

> <ctcr_id>
8136

> <supplier_cmpd_id>
T3369

> <smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccccc4c(c1OC)c23

> <pd_targets>
{DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuciferine,475-83-2,475832,Nuciferin,"Sanjoinine E",l-Nuciferine,lNuciferine,(-)-Nucipherine,()Nucipherine,"(R)-1,2-Dimethoxyaporphine","(R)1,2Dimethoxyaporphine",UNII-W26UEB90B7,UNIIW26UEB90B7,(-)-n
uciferine,()nuciferine,"(R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline","(R)1,2dimethoxy6methyl5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline",W26UEB90B7,"Lotus Leaf Extract",l-5
,l5,T3369,NSC785145}

> <pdid>
PD056568

> <targets>
{5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10146}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -0.0017    1.5004    0.0000 C   0  0
   -0.0007    0.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0092    6.0025    0.0000 O   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6131    7.4988    0.0000 C   0  0
    3.9147    8.2443    0.0000 N   0  0
    5.2111    7.4898    0.0000 C   0  0
    5.2059    5.9898    0.0000 C   0  0
    6.5024    5.2354    0.0000 Br  0  0
    3.9043    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    1.8481   -5.2205    0.0000 C   0  0
    3.3481   -5.2205    0.0000 N   0  0
    4.2034   -6.4527    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20  3  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  3  1  0
 30 31  2  0
 31 22  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16970

> <plate>
PLATE 002

> <well>
F14

> <supplier_cmpd_name>
Nicergoline

> <ctcr_id>
2947

> <supplier_cmpd_id>
T1132

> <smiles>
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc4cn(C)c5cccc2c45

> <pd_targets>
{KDM4E,KMT2A,MEN1,MAPT,ADRA1A}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Membrane receptor",Eraser,Reader,"Family A G protein-coupled receptor","Lysine demethylase",Bromodomain,"Small molecule receptor (family A GPCR)","Ju
monji domain-containing","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases",Adrenoceptors}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Transmission across Chemical Synapses","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Activation
 of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs",Adr
enoceptors}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{27848-84-6,27848846,Nicotergoline,"Nimergoline base",C24H26BrN3O3,Nimergoline,UNII-JCV8365FWN,UNIIJCV8365FWN,"Sermion (TN)","10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate","10Metho
xy1,6dimethylergoline8betamethanol 5bromonicotinate",JCV8365FWN,Nicergolinum,CHEBI:31902,"Nicergolin (German)",Nicer,T1132,1501133,Prestw-147,Nicergoline,NICERGOLINE}

> <pdid>
PD001880

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{34040}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16971

> <plate>
PLATE 002

> <well>
F15

> <supplier_cmpd_name>
Elemicin

> <ctcr_id>
12041

> <supplier_cmpd_id>
T3341

> <smiles>
COc1cc(cc(c1OC)OC)CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Elemicin,487-11-6,487116,"5-Allyl-1,2,3-trimethoxybenzene","5Allyl1,2,3trimethoxybenzene",Elemicine,"3,4,5-Trimethoxyallylbenzene","3,4,5Trimethoxyallylbenzene","Benzene, 1,2,3-trimethoxy-5-(2-propen
yl)-","Benzene, 1,2,3trimethoxy5(2propenyl)","1,2,3-trimethoxy-5-prop-2-enylbenzene","1,2,3trimethoxy5prop2enylbenzene",UNII-HSZ191AKAN,UNIIHSZ191AKAN,"BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-","BENZENE, 5A
LLYL1,2,3TRIMETHOXY",3-(3,3(3,4,5-Trimet,5Trimet,T3341}

> <pdid>
PD056551

> <targets>
{5-HT2A,Influenza Virus,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{GPCR/G Protein,Neuroscience,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    7.6894   -2.2553    0.0000 Cl  0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16972

> <plate>
PLATE 002

> <well>
F16

> <supplier_cmpd_name>
Guanfacine hydrochloride

> <ctcr_id>
1356

> <supplier_cmpd_id>
T2150

> <smiles>
Cl.NC(=N)NC(=O)Cc1c(Cl)cccc1Cl

> <pd_targets>
{NISCH,ADRA2B,ADRA2A,LEF,CHRM1,HSD17B10,CYP3A4,ADRA1A,ADRA2C,CYP2C9,CYP2C19,HIF1A,KMT2A,MEN1,LMNA,CYP2D6,FFP,AMPC,BLM,RORC,PMP22,MAPT,GMNN,HTR2A,HTR2B,HTR2C}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor",Protease,Oxidor
eductase,"Cytochrome P450",Reader,Transferase,Hydrolase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2",Bromodomai
n,"Nuclear hormone receptor subfamily 1","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor 
subfamily 1 group F","Adrenergic receptor","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 2D6","Nuclear horm
one receptor subfamily 1 group F member 3","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset
","1F. Retinoic acid-related orphans","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cellular responses to external stimuli","Cell Cycle","DNA Repair","Gene expression (Transcription)","Developmental Biology","Neuronal System","Signaling by G
PCR","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Cellular responses to stress",Mitotic,"DNA Double-Strand Break Repair","RNA Polyme
rase II Transcription","Nervous system development","Transmission across Chemical Synapses","GPCR ligand binding","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosy
nthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Homology Directed Repair","Generic Transcription Pathway","EG
R2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Class A/1 (Rhodopsin-like recept
ors)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alph
a","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic e
vents","G1/S Transition","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Ce
ll Migration","Post NMDA receptor activation events","Activation of the pre-replicative complex",Adrenoceptors,"Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reaction
s","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Pr
esynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW33,AKOS026750369,"guanfacine hydrochloride",29110-48-3,29110483,"GUANFACINE HCL",Tenex,Intuniv,"Guanfacine (hydrochloride)",Estulic,"N-Carbamimidoyl-2-(2,6-dichlorophenyl)acetamide hydrochloride
","NCarbamimidoyl2(2,6dichlorophenyl)acetamide hydrochloride",29520-14-7,29520147,"BS 100-141","BS 100141",N-(Aminoiminomethyl)-2,N(Aminoiminomethyl)2,6-dichlorobe,6dichlorobe,T2150,Prestw-339,"Guanfa
cine hydrochloride"}

> <pdid>
PD009591

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60204077,71401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.0987    2.2518    0.0000 Br  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1938    3.0126    0.0000 N   0  0
   -5.2015    1.5126    0.0000 C   0  0
   -6.5043    0.7691    0.0000 C   0  0
   -7.7996    1.5257    0.0000 N   0  0
   -7.7920    3.0257    0.0000 C   0  0
   -6.4892    3.7691    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 22  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16973

> <plate>
PLATE 002

> <well>
F17

> <supplier_cmpd_name>
Vortioxetine

> <ctcr_id>
883

> <supplier_cmpd_id>
T2395

> <smiles>
Br.Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1

> <pd_targets>
{HTR6,ADRB1,SLC6A4,HTR1D,HTR1B,HTR1A,HTR7,HTR2A,HTR3A,ADRB2,HTR5A,HTR2C,SLC6A3,HRH1,CYP2C9,CYP3A4,CYP2D6,HRH2,SLC6A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor (family 
A GPCR)","SLC superfamily of solute carriers","5HT3 receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 fa
mily 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Serotonin receptor","Adrenergic receptor","Histamine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","5-Hydroxytryptamine receptors",Adrenoce
ptors,"SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Histamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Disorders of transmembrane transporters","Biological oxida
tions","Metabolism of lipids","Leishmania infection","Neurotransmitter clearance","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","P
hase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes
 orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-infla
mmatory cytokines production","Serotonin receptors","Histamine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A,HTR1B,HTR2A,HTR2C,HTR3A,HTR5A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{"Vortioxetine hydrobromide",960203-27-4,960203274,"Vortioxetine HBr","Vortioxetine (Lu AA21004) HBr","Vortioxetine (hydrobromide)",UNII-TKS641KOAY,UNIITKS641KOAY,Brintellix,Trintellix,TKS641KOAY,"Lu 
AA21004 (HBr)","960203-27-4 (HBr)","960203274 (HBr)",CHEBI:76015,B,T2395L,T2395,S8021,Vortioxetine}

> <pdid>
PD012584

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{56843850}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16974

> <plate>
PLATE 002

> <well>
F18

> <supplier_cmpd_name>
Atenolol

> <ctcr_id>
920

> <supplier_cmpd_id>
T0007

> <smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <pd_targets>
{ADRB1,HTR1A,ADRA1A,ADRA1B,ADRA1D,ADRB2,LMNA,GLA,LEF,BLM,THPO,CHRM1,PMP22,TSHR,NFKB1,CYP3A4,CYP1A2,TDP1}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor",Enzyme,"Unc
lassified protein","Other cytosolic protein",Hydrolase,Protease,"Cytochrome P450","Metallo protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo p
rotease MAE clan","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors",Enzymes,"Cytochrome P450","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","CYP3 family","
CYP1 family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR",Mitotic,"Leishmania infection","GPCR ligand binding","M Phase","Leishmania parasite growth and survival","Class A/1
 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","ADORA2B mediated
 anti-inflammatory cytokines production","Serotonin receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Metabolism,"DNA Repair",Hemostasis,"Developmental Bi
ology","Immune System","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","Cytokine Signaling in Immune system","Bio
logical oxidations","Sphingolipid metabolism","Uptake and actions of bacterial toxins","Homology Directed Repair","Platelet Aggregation (Plug Formation)","EGR2 and SOX10-mediated initiation of Schwann
 cell myelination","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Glycosphingoli
pid metabolism","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs
","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Biosynthesis of maresins",Xenobiotics,"Homologous DNA Pairing and Strand Exchan
ge","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynapti
c phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{atenolol,29122-68-7,29122687,Tenormin,Blokium,Normiten,Tenormine,Prenormine,Tenoblock,Atehexal,Betablok,Cuxanorm,Myocord,Selobloc,(RS)-Atenolol,(RS)Atenolol,Duraatenolol,Antipressan,Atcardil,Atenbloc
k,Betacard,Corotenol,Evitocor,Farnormin,Internolol,Normalol,Premo,T0007,SAM002564193,1501127,Atenolol,CPD000036768,ATENOLOL}

> <pdid>
PD001885

> <targets>
{}

> <classes>
{"beta adrenergic blocker"}

> <pubchem_cids>
{2249}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.7117    6.2067    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
    0.0087    4.2583    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    2.3700   -2.2300    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    3.5100    0.3100    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    5.7329    2.3666    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16975

> <plate>
PLATE 002

> <well>
F19

> <supplier_cmpd_name>
Isocorynoxeine

> <ctcr_id>
12042

> <supplier_cmpd_id>
T6S0654

> <smiles>
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{51014-29-0,51014290,630-94-4,630944,FT-0689653,FT0689653,T6S0655,T6S0654,Corynoxeine,Isocorynoxeine}

> <pdid>
PD086904

> <targets>
{5-HT,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{73081505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    5.0973   -2.2539    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5109    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16976

> <plate>
PLATE 002

> <well>
F20

> <supplier_cmpd_name>
Midodrine hydrochloride

> <ctcr_id>
590

> <supplier_cmpd_id>
T1577

> <smiles>
Cl.COc1ccc(OC)c(c1)C(O)CNC(=O)CN

> <pd_targets>
{AMPC,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026750147,"MIDODRINE HYDROCHLORIDE",3092-17-9,3092179,Pro-Amatine,ProAmatine,"Midodrine HCL",43218-56-0,43218560,"Midodrine (hydrochloride)","(+-)-Midodrine hydrochloride","(+)Midodrine hydrochlo
ride","St. Peter 224",(+/-)-Midodrin,(+/)Midodrin,"A-4020 Linz","A4020 Linz","St 1085 (as the base)",(+/-)-Midodri,(+/)Midodri,T1577,SAM002564219,1503257,Prestw-191,"Midodrine hydrochloride",CPD000058
833}

> <pdid>
PD010170

> <targets>
{}

> <classes>
{antihypertensive,vasoconstrictor}

> <pubchem_cids>
{11426313,25137866,18340}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Br  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16977

> <plate>
PLATE 002

> <well>
F21

> <supplier_cmpd_name>
2-Bromo-6-methoxynaphthalene

> <ctcr_id>
12043

> <supplier_cmpd_id>
T0663

> <smiles>
COc1cc2c(cc1)cc(Br)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BROMO6METHOXYNAPHTHALEN,2-Bromo-6-methoxynaphthalene,2Bromo6methoxynaphthalene,5111-65-9,5111659,6-Methoxy-2-bromonaphthalene,6Methoxy2bromonaphthalene,"Naphthalene, 2-bromo-6-methoxy-","Naphthalene,
 2bromo6methoxy",6-Bromo-2-naphthylmethylether,6Bromo2naphthylmethylether,2-Bromo-6-methoxy-Naphthalene,2Bromo6methoxyNaphthalene,"(6-brom-2-naphthyl)-methyl ether","(6brom2naphthyl)methyl ether",UNII
-S19T080MRG,UNIIS19T080MRG,MFCD00004062,T0663}

> <pdid>
PD055461

> <targets>
{"Sert (Sodium-dependent)"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{78786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
   12.9142   -3.2437    0.0000 C   0  0
   11.6755   -4.0896    0.0000 O   0  0
   10.3224   -3.4403    0.0000 C   0  0
    9.0825   -4.2844    0.0000 C   0  0
    7.7315   -3.6327    0.0000 C   0  0
    7.6216   -2.1417    0.0000 C   0  0
    8.8603   -1.2926    0.0000 C   0  0
   10.2113   -1.9444    0.0000 C   0  0
    6.3228   -1.3897    0.0000 C   0  0
    4.9518   -1.9982    0.0000 C   0  0
    4.2018   -3.2949    0.0000 C   0  0
    2.7349   -2.9813    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9494   -0.8823    0.0000 C   0  0
    4.7010    0.4158    0.0000 C   0  0
    6.1678    0.1022    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    9.1905   -5.7813    0.0000 O   0  0
    7.9494   -6.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
  4 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16978

> <plate>
PLATE 002

> <well>
F22

> <supplier_cmpd_name>
Fargesin

> <ctcr_id>
12044

> <supplier_cmpd_id>
T5S2178

> <smiles>
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fargesin,(+)-Fargesin,(+)Fargesin,31008-19-2,31008192,"Methylpiperitol;O-Methylpiperitol; Spinescin","Methylpiperitol;OMethylpiperitol; Spinescin",Methylpluviatilol,FT-0689386,FT0689386,FT-0775626,FT
0775626,T5S2178}

> <pdid>
PD087600

> <targets>
{"¦Â1-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5320622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  -10.4068    5.9800    0.0000 N   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0071    5.9649    0.0000 N   0  0
  -14.3012    5.2063    0.0000 C   0  0
  -14.2912    3.7063    0.0000 C   0  0
  -12.9872    2.9650    0.0000 C   0  0
  -11.6932    3.7236    0.0000 N   0  0
  -12.9742    1.4642    0.0000 N   0  0
  -11.6684    0.7243    0.0000 C   0  0
  -10.3769    1.4873    0.0000 C   0  0
   -9.0704    0.7505    0.0000 C   0  0
   -9.0552   -0.7495    0.0000 C   0  0
  -10.3466   -1.5125    0.0000 C   0  0
  -11.6532   -0.7757    0.0000 C   0  0
  -12.9453   -1.5392    0.0000 P   0  0
  -12.9310   -3.0391    0.0000 O   0  0
  -14.2516   -0.8020    0.0000 C   0  0
  -14.2370   -2.3017    0.0000 C   0  0
  -15.5852    2.9477    0.0000 Cl  0  0
   -7.8081    7.4913    0.0000 O   0  0
   -6.5104    8.2436    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 24 38  1  0
 16 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16979

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Brigatinib

> <ctcr_id>
11338

> <supplier_cmpd_id>
T3621

> <smiles>
CN1CCN(CC1)C1CCN(CC1)c1cc(c(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)OC

> <pd_targets>
{EGFR,ROS1,INSR,FLT3,IGF1R,ALK,ABL1,MET,ERBB4,ERBB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","Tyrosine protein kinase InsR family","T
yrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Abl family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Neuronal System","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Infectious disease
","Nervous system development","Transmission across Chemical Synapses","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by Insulin receptor","Signaling by Type 1 Insulin-like Gro
wth Factor 1 Receptor (IGF1R)","Leishmania infection","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling events","Negative regulation of the PI3K
/AKT network","Insulin receptor signalling cascade","IGF1R signaling cascade","Parasite infection","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signal
ling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRS-mediated signalling","IRS-related events triggered by IGF1R","Leishmania phagocytosis","Sema4D in semaphorin signal
ing","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","PI3K Cascade","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","Long-term pot
entiation","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
{ALK,EGFR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor","EGFR inhibitor"}

> <synonyms>
{"Brigatinib (USAN:INN)","Brigatinib; AP26113",CHEMBL3545311,SCHEMBL11916361,EX-A775,EXA775,AMY10294,BCP17214,BDBM50185140,MFCD29472221,NSC784728,NSC787457,AKOS030257612,ZINC148723177,CS-4278,CS4278,D
B12267,NSC-784728,NSC-787457,SB40412,NCGC00483924-01,NCGC0048392401,AC-299,AC299,T3621,Brigatinib}

> <pdid>
PD012803

> <targets>
{ALK,ROS1,IGF-1R,FLT3,"EGFR (C797S/del19)"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{68165256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 67  0  0  0  0            999 V2000
   12.0795   -6.2491    0.0000 O   0  0
   11.5667   -4.8395    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
    9.5757   -3.1673    0.0000 O   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 N   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 S   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   29.2507   -6.2491    0.0000 O   0  0
   28.7378   -4.8395    0.0000 C   0  0
   27.2600   -4.5777    0.0000 C   0  0
   26.7469   -3.1673    0.0000 O   0  0
   25.2690   -2.9056    0.0000 C   0  0
   24.7559   -1.4952    0.0000 C   0  0
   23.2781   -1.2335    0.0000 N   0  0
   22.7632    0.1754    0.0000 C   0  0
   21.2856    0.4339    0.0000 C   0  0
   20.3195   -0.7186    0.0000 N   0  0
   20.8378   -2.1252    0.0000 C   0  0
   22.3154   -2.3838    0.0000 C   0  0
   18.8564   -0.3846    0.0000 C   0  0
   18.5226    1.0778    0.0000 N   0  0
   17.1711    1.7286    0.0000 C   0  0
   17.2827    3.2255    0.0000 C   0  0
   16.0433    4.0705    0.0000 C   0  0
   14.6919    3.4196    0.0000 C   0  0
   14.5798    1.9238    0.0000 C   0  0
   15.8197    1.0777    0.0000 C   0  0
   15.4859   -0.3847    0.0000 S   0  0
   16.4212   -1.5574    0.0000 C   0  0
   15.6712   -2.8577    0.0000 C   0  0
   16.4212   -4.1567    0.0000 C   0  0
   17.9212   -4.1567    0.0000 C   0  0
   18.6712   -2.8577    0.0000 C   0  0
   17.9212   -1.5574    0.0000 C   0  0
   33.0509    0.7853    0.0000 O   0  0
   33.0509   -0.7147    0.0000 C   0  0
   31.7517   -1.4643    0.0000 O   0  0
   34.3509   -1.4647    0.0000 C   0  0
   35.6509   -0.7147    0.0000 C   0  0
   36.9509   -1.4647    0.0000 C   0  0
   36.9509   -2.9647    0.0000 O   0  0
   38.2502   -0.7151    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 22  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 40  1  0
 54 49  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 60 62  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16980

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Quetiapine Fumarate

> <ctcr_id>
1985

> <supplier_cmpd_id>
T6241

> <smiles>
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68.OC(=O)C=CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quetiapine fumarate","111974-72-2 (hemifumarate)","111974722 (hemifumarate)",HMS3651A19,C42H50N6O4S2.C4H4O4,AKOS030228799,Z1880962287,S1763,"Quetiapine Fumarate"}

> <pdid>

> <targets>
{"Dopamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{441261}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 P   0  0
   -9.0833   -0.7062    0.0000 O   0  0
   -7.7990   -2.9644    0.0000 C   0  0
   -9.0929   -2.2060    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  0
   -1.3116    8.2478    0.0000 C   0  0
    1.2863    8.2560    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 15 27  2  0
 27 10  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16981

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
AP26113

> <ctcr_id>
6572

> <supplier_cmpd_id>
T3059

> <smiles>
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3P(=O)(C)C)n2)N4CCC(CC4)N(C)C

> <pd_targets>
{ALK,EGFR,ROS1,INSR,IGF1R,AURKA,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","Other protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase EGFR family","Tyrosine prote
in kinase Sev family","Tyrosine protein kinase InsR family","Other protein kinase AUR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type XIX RTKs: Leukocyte tyrosine kin
ase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","
GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Generic Transcription Pathway","G alpha (q) signalling events","Negative
 regulation of the PI3K/AKT network","IGF1R signaling cascade","Transcriptional Regulation by TP53","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",
"IRS-related events triggered by IGF1R","Regulation of TP53 Activity","EGFR Transactivation by Gastrin","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{ALK,EGFR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{AP26113,1197958-12-5,1197958125,ALK-IN-1,ALKIN1,Brigatinib-analog,Brigatinibanalog,UNII-3DGD69C6PV,UNII3DGD69C6PV,3DGD69C6PV,CHEMBL3397300,"1197958-12-5 (analog)","1197958125 (analog)","Brigatinib an
alog",AP26113-analog,AP26113analog,Tube723,"compound 11q (PMID: 27144831)",Brigatinib(AP26113),C26H34ClN6O2P,GTPL7741,SCHEMBL11916416,T3059,S7000}

> <pdid>
PD010656

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{57390074}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 N   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 O   0  0
   -3.9230   -9.7451    0.0000 C   0  0
   -5.2264  -10.4892    0.0000 C   0  0
   -5.2368  -11.9892    0.0000 C   0  0
   -6.5410  -12.7302    0.0000 C   0  0
   -7.8349  -11.9712    0.0000 C   0  0
   -9.1390  -12.7122    0.0000 F   0  0
   -7.8245  -10.4712    0.0000 C   0  0
   -6.5203   -9.7302    0.0000 C   0  0
    9.0003   -4.1236    0.0000 O   0  0
    9.0003   -5.6236    0.0000 C   0  0
    7.7010   -6.3731    0.0000 O   0  0
   10.3003   -6.3736    0.0000 C   0  0
   11.6003   -5.6236    0.0000 C   0  0
   12.8989   -6.3744    0.0000 O   0  0
   11.6017   -4.1227    0.0000 C   0  0
   12.9017   -3.3727    0.0000 C   0  0
   14.2003   -4.1236    0.0000 O   0  0
   12.9031   -1.8727    0.0000 O   0  0
   11.6015   -7.1535    0.0000 C   0  0
   10.3028   -7.9041    0.0000 O   0  0
   12.9007   -7.9033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16982

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
Mosapride Citrate

> <ctcr_id>
1324

> <supplier_cmpd_id>
T6597

> <smiles>
CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(CCO2)Cc3ccc(F)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mosapride citrate",112885-42-4,112885424,AS-4370,AS4370,Gasmotin,"Mosapride (citrate)",TAK-370,TAK370,Gasmot,DSSTox_CID_26207,DSSToxCID26207,DSSTox-CID-26207,"DSSTox CID 26207",DSSTox_RID_81436,DSST
oxRID81436,DSSTox-RID-81436,"DSSTox RID 81436",DSSTox_GSID_46207,DSSToxGSID46207,DSSTox-GSID-46207,"DSSTox GSID 46207",CAS-112885-42-4,CAS112885424,C21H25ClFN3O3.C6H8O7,MLS006011997,C27H33ClFN3O10,SCH
EMBL258620,CHEMBL17331,T6597,S1385,SAM001246713,"Mosapride Citrate",CPD000469200}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{119583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9068   -0.7607    0.0000 C   0  0
    2.6046   -1.5052    0.0000 O   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 O   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -2.5693    1.4977    0.0000 N   0  0
   -1.2759    0.7365    0.0000 C   0  0
   -1.2888   -0.7634    0.0000 O   0  0
    0.0306    1.4752    0.0000 C   0  0
    1.3233    0.7144    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
    5.1874   -6.0137    0.0000 N   0  0
    6.4899   -5.2696    0.0000 C   0  0
    7.7856   -6.0253    0.0000 C   0  0
    7.7789   -7.5253    0.0000 N   0  0
    9.0746   -8.2811    0.0000 C   0  0
    6.4766   -8.2695    0.0000 C   0  0
    5.1809   -7.5138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 21 27  2  0
 27 17  1  0
 15 28  2  0
 28 10  1  0
  5 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16983

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
WZ4002

> <ctcr_id>
1735

> <supplier_cmpd_id>
T6238

> <smiles>
COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4

> <pd_targets>
{EGFR,ALK,JAK3,ERBB2,ERBB3,ERBB4,ITK,CTSC,BTK,BLK,NUAK1,ABL1,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","TKL protein kinase group","Cysteine protease CA clan","CAMK protein kinase group","Tyrosine protein kinase EGFR 
family","TKL protein kinase STKR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Tec family","Cysteine protease C1A family","Tyrosine protein kinase Src family","CAMK protein ki
nase CAMK1 family","Tyrosine protein kinase Abl family","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase NuaK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Receptor kinases","CA: Cysteine (C) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: 
Tyrosine kinase","C1: Papain","CAMK-like (CAMKL) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Janus kinase (JakA) family","Tec family","Src family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Metabolism of proteins",Disease,"Gene expression (Transcription)","Neuronal System","Signaling by GPCR","Cytokine Signaling in Immune system","Adaptive Immune S
ystem","Post-translational protein modification","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","GPCR downstream signalling","Signaling by Interleukins"
,"TCR signaling","Asparagine N-linked glycosylation","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling ev
ents","Interleukin-2 family signaling","Generation of second messenger molecules","Transport to the Golgi and subsequent modification","Parasite infection","Transcriptional regulation by RUNX1","Trans
criptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signalling pathway via PKC and MAPK","Interleukin-15 signaling","ER to Golgi Anterograde Transport",
"Leishmania phagocytosis","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","Car
go concentration in the ER","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","Long-term potentiation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{WZ4002,1213269-23-8,1213269238,WZ-4002,"WZ 4002",UNII-6BQ432Z61M,UNII6BQ432Z61M,CHEBI:61400,CHEMBL1229592,6BQ432Z61M,SMR001913510,SCHEMBL93699,cc-192,cc192,MLS003230945,MLS006011213,AMY370,GTPL9176,Q
CR-55,QCR55,DTXSID30153230,EX-A416,EXA416,HMS3265O15,HMS3265O16,HMS3265P15,HMS3265P16,HMS3654C,T6238,S1173}

> <pdid>
PD003346

> <targets>
{NULL,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{44607530}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16984

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Chlorprothixene

> <ctcr_id>
7158

> <supplier_cmpd_id>
T0074

> <smiles>
CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13

> <pd_targets>
{CYP3A4,LMNA,CYP2C19,CYP2D6,FFP,LEF,DRD2,CHRM2,CYP1A2,CHRM1,HTR6,CHRM4,CHRM5,HTR2A,HTR7,CASP1,CHRM3,AMPC,HRH1,ABCB11,PDR5,DRD5,DRD3,SLC22A1,HTR2C,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2B,HTR3A,HTR3B,HTR3C,
HTR3D,HTR3E,HTR4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450",Transferase,Protease,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Metallo protease
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE cla
n","Monoamine receptor","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6","Metallo protease M34 family","Dopamine receptor","Ac
etylcholine receptor","Cytochrome P450 1A1","Serotonin receptor","Cysteine protease C14 family",Transporter,Hydrolase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette",
"SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (mus
carinic)","CYP1 family","5-Hydroxytryptamine receptors","CD: Cysteine (C) Peptidases","C14: Caspase",Transporters,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Histam
ine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Metabolism of lipids",Mitotic,"Biological oxidations","Infectious disease","Signaling by GPCR","RNA Polymerase
 II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","GPCR ligand binding","Leis
hmania infection","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Amine ligand-bindi
ng receptors","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassem
bly","CYP2E1 reactions","Dopamine receptors","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines produ
ction","Serotonin receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","Initiation of Nuclear Envelope (NE) Reformation","Transport of small molecules","SLC-mediated transmembr
ane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","S
ynthesis of bile acids and bile salts","Organic cation transport","Histamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,HRH1,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{chlorprothixene,113-59-7,113597,Taractan,Truxal,Chlorprothixen,Chlorprotixen,Chlorprotixene,Clorprotixeno,Chlothixen,Iaractan,Rentovet,Traquilan,Vetacalm,Trictal,Truxil,Chlorprothixenum,Paxyl,(Z)-chl
orprothixene,(Z)chlorprothixene,"Ro 4-0403","Ro 40403",UNII-9S7OD60EWP,UNII9S7OD60EWP,N-714,N714,"MK 184",T0074L,T0074,S1771,"Chlorprothixene hydrochloride",Chlorprothixene}

> <pdid>
PD009945

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{667467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.4657   -0.9965    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0020    3.0008    0.0000 N   0  0
   -1.3030    3.7490    0.0000 C   0  0
   -2.6020    2.9972    0.0000 C   0  0
   -2.5975    1.4972    0.0000 C   0  0
   -3.8942    0.7432    0.0000 C   0  0
   -5.1955    1.4892    0.0000 C   0  0
   -5.2002    2.9892    0.0000 C   0  0
   -3.9034    3.7432    0.0000 C   0  0
   -3.9081    5.2432    0.0000 O   0  0
    1.2969    3.7525    0.0000 C   0  0
    2.5979    3.0043    0.0000 C   0  0
    2.5975    1.5042    0.0000 C   0  0
    3.8962    0.7537    0.0000 C   0  0
    3.8959   -0.2463    0.0000 O   0  0
    5.1955    1.5033    0.0000 C   0  0
    5.1961    3.0033    0.0000 C   0  0
    3.8973    3.7538    0.0000 C   0  0
    3.8979    5.2538    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16985

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
lavendustin A

> <ctcr_id>
1307

> <supplier_cmpd_id>
T4183

> <smiles>
OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O

> <pd_targets>
{KMT2A,MEN1,MAPT,LCK,FFP,ALDH1A1,EGFR,TDP1,HPGD}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Reader,Kinase,Transferase,Oxidoreductase,Hydrolase,Bromodomain,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family",
"Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Eicosanoid turnover","Receptor kinases","Prostaglandin synthases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RT
Ks)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Disease,Metabolism,"Signal Transduction","DNA Repair","Transmission across Chemical Synapses","Infectious disease","Biological oxidations","Signaling by GPCR","DNA Double-Strand Bre
ak Repair","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Phase I - Functionalization of compounds","GPCR downstream signalling","Nonhomologo
us End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Ethanol oxidation","G alph
a (q) signalling events","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via 
PKC and MAPK","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","EGFR Tran
sactivation by Gastrin","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lavendustin A",125697-92-9,125697929,RG14355,UNII-3Y0G32G2RV,UNII3Y0G32G2RV,RG-14355,3Y0G32G2RV,CHEMBL103552,"RG 14355","5-((2,5-dihydroxybenzyl)(2-hydroxybenzyl)amino)-2-hydroxybenzoic acid","5((2,
5dihydroxybenzyl)(2hydroxybenzyl)amino)2hydroxybenzoic acid","Lavendustin A, from Streptomyces griseolavendus",LAVENDUSTINA,BiomolKI_00,BiomolKI00,BiomolKI-00,"BiomolKI 00",T4183,EI-185,"lavendustin A
"}

> <pdid>
PD040726

> <targets>
{EGFRK}

> <classes>
{}

> <pubchem_cids>
{3894}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    0.7865   -2.1599    0.0000 O   0  0
    2.2637   -1.8996    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7768   -0.4892    0.0000 C   0  0
    1.8124    0.6597    0.0000 C   0  0
    2.3252    2.0693    0.0000 C   0  0
    3.8024    2.3300    0.0000 C   0  0
    4.7668    1.1811    0.0000 C   0  0
    4.2540   -0.2285    0.0000 C   0  0
    3.2279   -3.0498    0.0000 C   0  0
    2.7142   -4.4591    0.0000 C   0  0
    3.6778   -5.6086    0.0000 C   0  0
    5.1551   -5.3488    0.0000 C   0  0
    5.6688   -3.9395    0.0000 C   0  0
    4.7052   -2.7900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16986

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Ataractan

> <ctcr_id>
5609

> <supplier_cmpd_id>
T0318

> <smiles>
OC(C1CCNCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{LMNA,SCN1A,SCN2A,SCN3A,CYP2D6,KMT2A,MEN1,RORC,TGR,HRH1}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel",Enzyme,"Epigenetic regulator","Transcription factor","Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Reader,"Nuclear receptor","Family A G prot
ein-coupled receptor","Voltage-gated sodium channel","Cytochrome P450 family 2",Bromodomain,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D"
,"Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","Histamine receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Signal Transduction",Mitotic,"Biological oxidations","RNA Polymerase II Transcription","Signaling by GPCR","M Phase","Phase I - Functionaliz
ation of compounds","Generic Transcription Pathway","GPCR ligand binding","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions
","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{RESTW9,Azacyclonol,115-46-8,115468,diphenyl(piperidin-4-yl)methanol,diphenyl(piperidin4yl)methanol,"alpha,alpha-diphenyl-4-piperidinomethanol","alpha,alphadiphenyl4piperidinomethanol","alpha,alpha-Di
phenyl-4-piperidinemethanol","alpha,alphaDiphenyl4piperidinemethanol",Frenquel,alpha-(4-Piperidyl)benzhydrol,alpha(4Piperidyl)benzhydrol,"4-Piperidinemethanol, alpha,alpha-diphenyl-","4Piperidinemetha
nol, alpha,alphadiphenyl",Ataractan,gamma-Pi,gammaPi,T0318,Prestw-93}

> <pdid>
PD010763

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{15723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16987

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
AG-490

> <ctcr_id>
7554

> <supplier_cmpd_id>
T2600

> <smiles>
Oc1ccc(cc1O)\C=C(C#N)\C(=O)NCc2ccccc2

> <pd_targets>
{HIF1A,FFP,TP53,EGFR,KDM4E,SMN1,LMNA,MAPT,CYP2C19,ALOX15,CYP1A2,ALOX12,CHRM1,CYP3A4,GMNN,ERBB2,GRIN1,GRIN2B,GRIN2C,HSD17B10,FTL,KMT2A,MEN1,RECQL,BLM,JAK1,NFKB1,JAK3,PMP22,MAPK1,THPO,ALDH1A1,PKM,HPGD,L
EF,GRIN2A,MTOR,MAP4K2,PLK3,MKNK2,EEF2K,PRKD2,HIPK4,MINK1,MARK2,MAPKAPK2,PIM1,GSK3B,SLK,MAP4K5,PLK4,PRKAA1,TAOK1,IRAK1,AURKB,MAP3K20,AXL,GSK3A,PLK1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor","Unclassified protein","Ion channel",Transferase,Kinase,Eraser,Reader,"Cytoc
hrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Ligand-gated ion channel",Protease,"Protein Kinase","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 fam
ily 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Ionotropic glutamate receptor",Bromodomain,"Metallo protease","TK protein kinase group","Jumonji
 domain-containing","Tudor domain","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 3A","NMDA receptor","CMGC protein kinase group","Metallo proteas
e MAE clan","Atypical protein kinase group","Tyrosine protein kinase EGFR family","Cytochrome P450 2C19","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase J
akA family","CMGC protein kinase MAPK family","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","STE protein kinas
e group","Other protein kinase group","CAMK protein kinase group","TKL protein kinase group","STE protein kinase STE20 family","Other protein kinase PLK family","CAMK protein kinase MAPKAPK family","A
typical protein kinase alpha family","CAMK protein kinase PKD family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PIM family","CMGC protein kinase GSK fam
ily","TKL protein kinase IRAK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Axl family","STE protein kinase KHS subfamily","CAMK protein kinase MNK
 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MAPKAPK subfamily","STE protein kinase SLK subfamily","CAM
K protein kinase AMPK subfamily","STE protein kinase TAO subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","2.7.1.40 Pyruvate kinases","Recepto
r kinases","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family","Acetylcholine receptors (muscarinic)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","Prostaglandin synthases",Atypical,"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosi
ne kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family","STE: Homologs of
 yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","Other protein kinases","MAPK-Activated Protein Kinase (MAPKAPK) family","Alpha 
kinase family","Protein kinase D (PKD) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","PIM family","Glycogen synthase kinase (GSK) fa
mily","TKL: Tyrosine kinase-like","KHS subfamily","Polo-like kinase (PLK) family","MKN subfamily","eEF2K subfamily","HIPK subfamily","MSN subfamily","MARK subfamily","MAPKAPK subfamily","GSK subfamily
","SLK subfamily","AMPK subfamily","TAO subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","MLK subfamily","Type XI RT
Ks: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cell Cycle","Signal Transduction","Metabolism of RNA","Neuronal System",Metabolism,"Developmental Biology","Vesicle-mediated transport","DNA Repair","Immune 
System",Hemostasis,Disease,"Gene expression (Transcription)","Cellular responses to stress","Cell Cycle Checkpoints","Signaling by GPCR","Metabolism of non-coding RNA",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","Metabolism of lipids","Nervous system development","Metabolism of amino acids and derivatives","Membrane Trafficking","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Innate Immune System","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Infectious disease","RNA Polymerase II Transcription","Cellular re
sponse to hypoxia","G1/S DNA Damage Checkpoints","GPCR downstream signalling","snRNP Assembly","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization 
of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Axon guidance","Branched-chain amino acid catabolism","trans-Gol
gi Network Vesicle Budding","Homology Directed Repair","Interferon Signaling","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades"
,"Platelet Aggregation (Plug Formation)","Glucose metabolism","Uptake and actions of bacterial toxins","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Fact
or Alpha","p53-Dependent G1/S DNA damage checkpoint","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged
 by substrate type","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Semaphorin interactions","Golgi Associated Vesicle B
iogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Antiviral mechanism by IFN-stimulated genes","Interleukin-1 family signaling","Interleukin-2 family signaling"
,"Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation",Glycolysis,"Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","p53-Dependent G1 DNA Damage Response","Gastrin-CREB 
signalling pathway via PKC and MAPK","Mitotic Anaphase","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Biosynthesis of maresins","Ac
tivation of the pre-replicative complex","Sema4D in semaphorin signaling","HDR through Homologous Recombination (HRR)","ISG15 antiviral mechanism","Interleukin-1 signaling","Interleukin-15 signaling",
"MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Stabilization of p53","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassemb
ly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthe
sis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Homologous DNA Pairing and Strand Exc
hange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Env
elope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ER
Ks are inactivated","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","mTORC1-mediated signalling","Sphingol
ipid metabolism","Cellular Senescence","FLT3 signaling in disease","SARS-CoV Infections","Mitotic G2-G2/M phases","Signaling by VEGF","Sphingolipid de novo biosynthesis","Oxidative Stress Induced Sene
scence","Signaling by FLT3 ITD and TKD mutants","SARS-CoV-1 Infection","G2/M Transition","VEGFA-VEGFR2 Pathway","STAT5 activation downstream of FLT3 ITD mutants","SARS-CoV-1 Genome Replication and Tra
nscription","Centrosome maturation","Regulation of TP53 Activity through Phosphorylation","Replication of the SARS-CoV-1 genome","Loss of proteins required for interphase microtubule organization from
 the centrosome","Separation of Sister Chromatids","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK activation","CREB phosphorylation"}

> <broad_targets>
{EGFR,JAK2,JAK3}

> <broad_moa>
{"EGFR inhibitor","JAK inhibitor"}

> <synonyms>
{"G490 (TYRPHOSTIN B42",133550-30-8,133550308,AG-490,AG490,"Tyrphostin B42","AG 490","Tyrphostin AG 490","(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide","(E)Nbenzyl2cyano3(3,4dihydroxyphenyl)
acrylamide","Tyrphostin AG490","tyrphostin AG-490","tyrphostin AG490","AG-490 (Tyrphostin B42)","AG490 (Tyrphostin B42)",alpha-Cyano-(3,alphaCyano(3,4-dihydroxy)-N-benzy,4dihydroxy)Nbenzy,T2600,"EMD 6
58401",EI-272,414,S1143,658401}

> <pdid>
PD002602

> <targets>
{EGFR,JAK}

> <classes>
{}

> <pubchem_cids>
{5328779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
   -1.3765   -2.2800    0.0000 H   0  0
   -1.8601   -0.8600    0.0000 C   0  0  1  0  0  0
   -0.7000   -1.5801    0.0000 C   0  0
   -0.7000   -2.9402    0.0000 C   0  0  1  0  0  0
   -1.8601   -3.6202    0.0000 C   0  0
   -3.0602   -2.9402    0.0000 C   0  0  2  0  0  0
   -4.2202   -3.6202    0.0000 C   0  0
   -5.3803   -2.9402    0.0000 C   0  0  2  0  0  0
   -2.3401   -2.1401    0.0000 C   0  0
   -5.3803   -1.5801    0.0000 C   0  0
   -6.6911   -0.8509    0.0000 O   0  0
   -4.2202   -0.8600    0.0000 C   0  0
   -3.0602   -1.5801    0.0000 N   0  0
    0.6027   -3.6884    0.0000 O   0  0
    1.9013   -2.9360    0.0000 C   0  0
    1.8985   -1.4360    0.0000 O   0  0
    3.2027   -3.6835    0.0000 C   0  0
    3.3411   -5.1643    0.0000 C   0  0
    4.8084   -5.4757    0.0000 N   0  0
    5.5574   -4.1770    0.0000 C   0  0
    7.0245   -3.8647    0.0000 C   0  0
    7.4876   -2.4380    0.0000 C   0  0
    6.4835   -1.3236    0.0000 C   0  0
    5.0164   -1.6359    0.0000 C   0  0
    4.5533   -3.0626    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13  6  1  0
  4 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16988

> <plate>
PLATE 002

> <well>
G12

> <supplier_cmpd_name>
Dolasetron

> <ctcr_id>
11292

> <supplier_cmpd_id>
T4568

> <smiles>
[H][C@]12C[C@@H](C[C@@H]3C[C@H](C1)C(=O)CN23)OC(=O)c1c[nH]c2ccccc12

> <pd_targets>
{KCNH2,HTR3A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Potassium channels","5HT3 receptor","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Ligand-gated ion channels","Potassium channels","5-HT<sub>3</sub> receptors","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Cardiac conduction","Transmission across Chemical Synapses","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{dolasetron,115956-12-2,115956122,LSM-5418,LSM5418,"Anzemet Cinv",SCHEMBL42063,SCHEMBL42064,BIDD:GT0287,ZINC2688,CHEMBL2368925,DTXSID4048276,CHEBI:94561,HMS3886C21,HY-B0750,HYB0750,3594AH,BDBM50451546
,s5326,AKOS022184758,AKOS025404537,ZINC100019093,ZINC100038399,ZINC1031,T4568,Dolasetron}

> <pdid>
PD013087

> <targets>
{5-HT3}

> <classes>
{"GPCR/G Protein","Neuronal Signaling"}

> <pubchem_cids>
{3033818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  -15.5883   -1.5317    0.0000 O   0  0
  -15.5987    1.4683    0.0000 O   0  0
   -9.0964   -0.7644    0.0000 C   0  0
   -9.0937   -2.2644    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16989

> <plate>
PLATE 002

> <well>
G13

> <supplier_cmpd_name>
AG 555

> <ctcr_id>
11555

> <supplier_cmpd_id>
T4326

> <smiles>
c1ccc(cc1)CCCNC(=O)/C(=C/c1cc(c(cc1)O)O)/C#N

> <pd_targets>
{HIF1A,ALOX12,BLM,THPO,TP53,CYP2D6,ERBB2,KMT2A,MEN1,LMNA,RECQL,NFKB1,EGFR,HSD17B10,KDM4E,CYP2C19,RORC,ALOX15,ALD,CHRM1,POLB,CYP3A4,HSP90AA1,HSP90AB1,MAPT,ALDH1A1,HPGD,GAA,JAK2,FTL,MAPK1,NPSR1,CYP1A2,G
MNN,NR5A1,FFP,PMP22,ALPL,GRIN1,GRIN2B,GRIN2C,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor","Ion channel","Cytochrome P450",Kinase,Reader,Oxidore
ductase,Eraser,"Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,Transferase,Phosphatase,"Ligand-gated ion channel","Cytochrome P450 family 2","Protein Kinase",Bromodomain,"Lysine dem
ethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Nuclear hormone rec
eptor subfamily 5","Ionotropic glutamate receptor","Cytochrome P450 family 2D","TK protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 g
roup F","Monoamine receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 5 group A"
,"NMDA receptor","Atypical protein kinase group","Cytochrome P450 2D6","Tyrosine protein kinase EGFR family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholi
ne receptor","Cytochrome P450 3A4","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 5 group A m
ember 1","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Catalytic receptors","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.
- Glycosidases","Heat shock proteins","Kinases (EC 2.7.x.x)",Lipoxygenases,"CYP2 family: drug metabolising subset","Receptor kinases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphan
s","Acetylcholine receptors (muscarinic)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CYP1 family","5A. Fushi tarazu F1-like rece
ptors",Atypical,"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"DNA Repair",Hemostasis,"Cell Cycle","Developmental Biology","Immune System","Signal Transduction","Gene expression (Transcription)","Neuronal Syst
em",Disease,"Vesicle-mediated transport","Metabolism of proteins","Cellular responses to stress","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Biological oxidations","Nervous system development",Mitotic,"Cytokine Signaling in Immune system","Signaling by GPCR","Metabolism of amino acids and derivatives","RNA Poly
merase II Transcription","Base Excision Repair","Transmission across Chemical Synapses","Diseases of metabolism","Membrane Trafficking","Innate Immune System","Infectious disease","Post-translational 
protein modification","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Che
ckpoints","Phase I - Functionalization of compounds","Axon guidance","M Phase","Signaling by Interleukins","GPCR downstream signalling","Branched-chain amino acid catabolism","Generic Transcription Pa
thway","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","Mitotic G2-G2/M phases","M
itotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Leishmania infection",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Post-translational modification: synthesis of GPI-anchored proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","HDR through Ho
mologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","Mitotic Metaphase an
d Anaphase","Interleukin-1 family signaling","G alpha (q) signalling events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Glycogen storage diseases","G2/M Transition","G1 Phase",
"Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","G1/S Transition","SUMO E3 ligases SUMOylate target proteins","Transcriptional Reg
ulation by TP53","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Sema4D in semaphorin signaling","Mitotic Anaphase","Inte
rleukin-1 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","PCNA-Dependent Long Patch Base Excision R
epair","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","Centrosome maturation","Cyclin D associated even
ts in G1","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","SUMOylation of intracellular re
ceptors","Regulation of TP53 Activity","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","CYP2E1 reactions","Sema4D induced cell migration a
nd growth-cone collapse","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived protectins and resolvins","Mu
scarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome",
"MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Pr
esynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes
","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDK2}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"AG 555","TYRPHOSTIN AG 555",133550-34-2,133550342,"Tyrphostin B46",AG-555,AG555,ag555,MLS000069704,SMR000058519,CHEMBL53898,"(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide","(E
)2Cyano3(3,4dihydroxyphenyl)N(3phenylpropyl)2propenamide",(E)-2-cyano-3-(3,(E)2cyano3(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enam,4dihydroxyphenyl)N(3phenylpropyl)prop2enam,T4326}

> <pdid>
PD014997

> <targets>
{EGFR,Reverse Transcriptase}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Anti-infection,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5328770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.7858   -7.5171    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 S   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.2155  -14.2535    0.0000 O   0  0
   10.6827  -14.5653    0.0000 C   0  0
   11.4327  -13.2663    0.0000 C   0  0
   10.4290  -12.1516    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0076    0.0000 C   0  0
    5.1958   -1.5068    0.0000 O   0  0
    6.4962   -0.7574    0.0000 C   0  0
    6.5004    0.7426    0.0000 C   0  0
    7.8016    1.4889    0.0000 C   0  0
    7.8090    2.9897    0.0000 C   0  0
    9.1119    3.7346    0.0000 N   0  0
    9.1215    5.2346    0.0000 C   0  0
   10.4252    5.9764    0.0000 C   0  0
   11.7195    5.2182    0.0000 C   0  0
   11.7100    3.7182    0.0000 C   0  0
   10.4063    2.9764    0.0000 C   0  0
    9.0985    0.7352    0.0000 C   0  0
    9.0942   -0.7648    0.0000 C   0  0
    7.7931   -1.5111    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 30 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16990

> <plate>
PLATE 002

> <well>
G14

> <supplier_cmpd_name>
Lafutidine

> <ctcr_id>
7164

> <supplier_cmpd_id>
T0081

> <smiles>
O=C(C[S](=O)Cc1occc1)NC\C=C/COc2cc(CN3CCCCC3)ccn2

> <pd_targets>
{HRH2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{lafutidine,118288-08-7,118288087,"118288 08 7",FRG-8813,FRG8813,"FRG 8813","Lafutidine (INN)","Lafutidine free base",206449-93-6,206449936,"206449 93 6","118288-08-7 (free base)","118288087 (free bas
e)","118288 08 7 (free base)",DSSTox_CID_26434,DSSToxCID26434,DSSTox-CID-26434,"DSSTox CID 26434",DSS,S2065,S2076,Lafutidine,Lisinopril}

> <pdid>
PD010868

> <targets>
{"Histamine Receptor",RAAS}

> <classes>
{"Endocrinology & Hormones","Neuronal Signaling"}

> <pubchem_cids>
{5282136}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16991

> <plate>
PLATE 002

> <well>
G15

> <supplier_cmpd_name>
AG 494

> <ctcr_id>
7673

> <supplier_cmpd_id>
T4205

> <smiles>
Oc1ccc(cc1O)\C=C(C#N)\C(=O)Nc2ccccc2

> <pd_targets>
{HIF1A,EGFR,HSD17B10,KDM4E,SMN1,RORC,ALOX12,CYP2D6,CYP3A4,CYP1A2,PSMD14,KMT2A,MAPT,GRIN1,GRIN2B,MEN1,NFKB1,ALOX15,HPGD,TP53,ERBB2,ALDH1A1,MAPK1,F2,GMNN,LMNA,PMP22,BLM,CHRM1,PDGFRB,PKM,ALD,PYK,FTL,CYP2
C19,LEF}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Ion channel","Unclassified protein","Other nuclear protein","Membrane receptor",Kinase,Oxidoreductase,Eraser,Reader,"Nu
clear receptor","Cytochrome P450",Protease,"Ligand-gated ion channel","Family A G protein-coupled receptor",Transferase,"Protein Kinase","Lysine demethylase","Methyl-lysine/arginine binding protein","
Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease",Bromodomain,"Ionotropic glutamate receptor","Serine protease",
"Small molecule receptor (family A GPCR)","TK protein kinase group","Jumonji domain-containing","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Cytochrome P4
50 family 3A","Cytochrome P450 family 1A","Metallo protease MP clan","NMDA receptor","CMGC protein kinase group","Serine protease PA clan","Monoamine receptor","Cytochrome P450 family 2C","Metallo pro
tease MAE clan","Tyrosine protein kinase EGFR family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M67 fa
mily","CMGC protein kinase MAPK family","Serine protease S1A subfamily","Acetylcholine receptor","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C19","Metallo protease M34 family","Metallo pr
otease M67A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protei
n-coupled receptors","2.7.1.40 Pyruvate kinases","Receptor kinases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP3 fam
ily","CYP1 family","MP: Metallo (M) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PA: Serine (S) Peptidases","Acet
ylcholine receptors (muscarinic)","TK: Tyrosine kinase","M67: PSMD14 peptidase","Mitogen-activated protein kinases (MAP kinases)","S1: Chymotrypsin","Receptor tyrosine kinases (RTKs)","ERK subfamily",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Cell Cycle","Neuronal System","Immune System","Developmental Biology",
Disease,"DNA Repair","Vesicle-mediated transport","Cellular responses to stress","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","RNA Polymerase II Trans
cription","Metabolism of lipids","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Cell Cycle Checkpoints","Nervous system development","In
nate Immune System","Diseases of hemostasis","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Metabolism of carbohydrates","Membrane Trafficking","Infectious disease","
Cellular response to hypoxia","GPCR downstream signalling","Branched-chain amino acid catabolism","snRNP Assembly","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (
SPMs)","Phase I - Functionalization of compounds","Regulation of mitotic cell cycle","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","G1/S DNA Damage Chec
kpoints","Axon guidance","Toll-like Receptor Cascades","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Mitotic G1 phase and G1/S transition","M Phase","EGR2 and SOX10-m
ediated initiation of Schwann cell myelination","Homology Directed Repair","GPCR ligand binding","PIP3 activates AKT signaling","Glucose metabolism","trans-Golgi Network Vesicle Budding","Uptake and a
ctions of bacterial toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (q) signalling events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derive
d SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","APC/C-mediated degradation of cell cycle proteins","Transcriptional regulation by RUNX1","Activation of NMDA 
receptors and postsynaptic events","Interleukin-1 family signaling","p53-Dependent G1/S DNA damage checkpoint","Semaphorin interactions","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive factor VIII causes hemophilia A","G1/S Transition","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like recep
tors)","Negative regulation of the PI3K/AKT network",Glycolysis,"Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX3 
Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of D-series resolvins","p53-Dependent G
1 DNA Damage Response","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Defective F8 cleavage by thrombin","Activation of the pre-replicative complex","Mitotic Anaphase",
"HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived maresin
s","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK 
downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Sema4D induced cell migration and growth-cone colla
pse","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","APC:Cdc20 mediated degradation of cell cycle proteins
 prior to satisfation of the cell cycle checkpoint","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reform
ation","Presynaptic phase of homologous DNA pairing and strand exchange","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{3355035,133550-35-3,133550353,"Tyrphostin B48","AG 494","Tyrphostin AG 494",AG-494,AG494,"(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylacrylamide","(E)2cyano3(3,4dihydroxyphenyl)Nphenylacrylamide","al
pha-Cyano-(3,4-dihydroxy)-N-phenylcinnamide","alphaCyano(3,4dihydroxy)Nphenylcinnamide",139087-53-9,139087539,CHEMBL56731,(E)-2-CYANO-3-(3,(E)2CYANO3(3,4-DIHYDROXYPHENYL)-N-PHENYL-2-P,4DIHYDROXYPHENYL
)NPHENYL2P,EI-228}

> <pdid>
PD015005

> <targets>
{EGFRK,PDGFRK}

> <classes>
{}

> <pubchem_cids>
{5328771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16992

> <plate>
PLATE 002

> <well>
G16

> <supplier_cmpd_name>
Protriptyline hydrochloride

> <ctcr_id>
2879

> <supplier_cmpd_id>
T0204

> <smiles>
[H+].[Cl-].CNCCCC1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{SULT1A1,NFO,KMT2A,MEN1,KDM4E,PMP22,SLC6A2,NFKB1,HSD17B10,SLC6A4,ADORA3,CYP3A4,THPO,HRH1,SULT2A1,CYP2D6,TP53,LMNA,SLC6A3,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other cytosolic protein","Membrane receptor","Transcription factor","Other nuclear protein",Transferase,Hydrolase,Reader,Eraser,"Elec
trochemical transporter",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A
 GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Jumonji domain-containing","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family
 3A","Monoamine receptor","Cytochrome P450 family 2D","Adenosine receptor","Cytochrome P450 3A4","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","SLC6 neurotransmitt
er transporter family","Adenosine receptors","CYP3 family","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Immune System","Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Biological oxidations","Nervous system development","Disorders of transmemb
rane transporters","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of lipids","Platelet activa
tion","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Phase II - Conjugation of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","S
ignaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter clearance","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (P
lug Formation)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Cytosolic sulfonation of small molecules","Defective SLC6A2 causes orthostatic intolerance (OI)","In
terleukin-1 family signaling","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","p5
3-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Interleukin-1 signaling","Nucleotide-like (purinergic) recep
tors","Biosynthesis of maresins","Amine ligand-binding receptors",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 recep
tors","Biosynthesis of maresin-like SPMs","Histamine receptors","CYP2E1 reactions","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Autodegradation of th
e E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"Protriptyline hydrochloride",1225-55-4,1225554,Maximed,Vivactil,"Protriptyline (hydrochloride)",Concordin,Triptyl,"Triptil hydrochloride","Normethyl EX4442",MK-240,MK240,UNII-44665V00O8,UNII44665V00
O8,MLS000069697,Triptil,Vivactyl,"Protriptyline HCl",SM,1505984,Prestw-930,"PROTRYPTYLINE HYDROCHLORIDE"}

> <pdid>
PD010089

> <targets>
{AChE}

> <classes>
{antidepressant,Neuronal Signaling}

> <pubchem_cids>
{6603149,657385,14667}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 C   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
   10.3540   -6.7221    0.0000 O   0  0
   11.2903   -3.8720    0.0000 O   0  0
    4.4163   -3.9874    0.0000 C   0  0
    3.9506   -5.4133    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9  1  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 16 21  1  0
 12 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16993

> <plate>
PLATE 002

> <well>
G17

> <supplier_cmpd_name>
Tyrphostin AG 528

> <ctcr_id>
12045

> <supplier_cmpd_id>
T4528

> <smiles>
C1CN(C2=CC=CC=C21)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N

> <pd_targets>
{F2,ERBB2,EGFR,L3MBTL1,PSMD14}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Kinase,Reader,"Serine protease","Protein Kinase","Methyl-lysine/arginine binding protein","Metallo protease","Serine protease PA clan","TK protein kinase group"
,"MBT domain","Metallo protease MP clan","Serine protease S1A subfamily","Tyrosine protein kinase EGFR family","Metallo protease M67 family","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","PA: Serine (S) Peptidases","Receptor kinases","MP: Metallo (M) Peptidases","S1: Chymotrypsin","TK: Tyrosine kinase","M67: PSMD14 
peptidase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Diseases of hemostasis","Nervous system development","Signaling by GPCR","RNA Polymerase II Trans
cription",Mitotic,"Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Axon guidance","GPCR downstream signalling","Generic Transcription Pathway","Regulation of mitotic cel
l cycle","Defective factor VIII causes hemophilia A","Semaphorin interactions","G alpha (q) signalling events","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins",
"Defective F8 cleavage by thrombin","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degr
adation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","Regulation of TP53 Activity through Methylation","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tyrphostin AG 528",133550-49-9,133550499,"Tyrphostin AG-528","Tyrphostin AG528","(E)-3-(3,4-Dihydroxyphenyl)-2-(indoline-1-carbonyl)acrylonitrile","(E)3(3,4Dihydroxyphenyl)2(indoline1carbonyl)acrylo
nitrile",MFCD01076474,"N-(3',4'-Dihydroxybenzylidenecyanoacetyl)indoline","N(3',4'Dihydroxybenzylidenecyanoacetyl)indoline","Tyrphostin B66","AG 528",Tyrph,T4528}

> <pdid>
PD039435

> <targets>
{EGFR,ErbB2}

> <classes>
{Angiogenesis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1838043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.3813   -0.2065    0.0000 Cl  0  0
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.3786    3.8595    0.0000 N   0  0
   -1.8372    5.2877    0.0000 C   0  0
   -3.3372    5.2929    0.0000 N   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17  4  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16994

> <plate>
PLATE 002

> <well>
G18

> <supplier_cmpd_name>
Alosetron hydrochloride

> <ctcr_id>
3243

> <supplier_cmpd_id>
T2525

> <smiles>
Cl.Cn1c2CCN(Cc3nc[nH]c3C)C(=O)c2c4ccccc14

> <pd_targets>
{HTR3A,KCNH2,CYP3A4,SENP8,CASP6,CYP1A2,HTR2B}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Ligand-gated ion channel","Voltage-gated ion channel","Cytochrome P450",Protease,"Family A G protein-coupled receptor","5HT3 receptor","Potassium channels","
Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cysteine protease CE c
lan","Cysteine protease CD clan","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 3A4","Cysteine protease C48 family","Cysteine protease C14 family","Cytochrome P450 1A1","Serotonin r
eceptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Voltage-gated ion channels","Cytochrome P450","Peptidases and proteinases","G protein-coupled receptors","5-HT<sub>3</sub> receptors","Po
tassium channels","CYP3 family","CE: Cysteine (C) Peptidases","CD: Cysteine (C) Peptidases","CYP1 family","5-Hydroxytryptamine receptors","Voltage-gated potassium channels","C48: Ulp1 endopeptidase","
C14: Caspase"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Transmission across Chemical Synapses","Cardiac conduction","Metabo
lism of lipids","Post-translational protein modification","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission
","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)",Deubiquitination,"Generic Transcription Pathway","Phase I - Functionalization of compounds","GPCR ligand 
binding","Biosynthesis of DHA-derived SPMs","UCH proteinases","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Biosynthesis o
f maresins","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs","TP53 Regulates Transcription of Caspase Activators and 
Caspases","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ALOSETRON HYDROCHLORIDE",122852-69-1,122852691,"Alosetron HCl","GR 68755c","Alosetron (Hydrochloride)",UNII-2F5R1A46YW,UNII2F5R1A46YW,"Alosetron Hydrochloride(1:X)","Alosetron hydrochloride (USAN)",
132414-02-9,132414029,"Alosetron (Hydrochloride(1:X))","GR 68",T2525,SAM001246782,"Alosetron hydrochloride",CPD000469211}

> <pdid>
PD009613

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60758,44558893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   11.6934    3.7454    0.0000 C   0  0
   10.3951    2.9942    0.0000 N   0  0
   10.3965    1.4942    0.0000 C   0  0
    9.0982    0.7430    0.0000 C   0  0
    7.7983    1.4917    0.0000 N   0  0
    7.7970    2.9918    0.0000 C   0  0
    9.0954    3.7430    0.0000 C   0  0
    6.4981    0.7422    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 N   0  0
    1.3117   -5.2360    0.0000 C   0  0
    1.3039   -3.7360    0.0000 O   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.9109   -5.2229    0.0000 C   0  0
   -2.4133    1.7530    0.0000 S   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16995

> <plate>
PLATE 002

> <well>
G19

> <supplier_cmpd_name>
Olmutinib

> <ctcr_id>
11544

> <supplier_cmpd_id>
T6918

> <smiles>
CN1CCN(CC1)c1ccc(cc1)Nc1nc2c(c(n1)Oc1cccc(c1)NC(=O)C=C)scc2

> <pd_targets>
{BTK,EGFR,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth f
actor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR downstream signalling","Parasite infection","G alpha (q) signalling events","Leishmania phagocytosi
s","Gastrin-CREB signalling pathway via PKC and MAPK","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins"
,"Interleukin-2 family signaling","Interleukin-15 signaling"}

> <broad_targets>
{BTK,EGFR}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor","EGFR inhibitor"}

> <synonyms>
{Olmutinib,1353550-13-6,1353550136,HM61713,"BI 1482694","Olmutinib free base",HM-61713,UNII-CHL9B67L95,UNIICHL9B67L95,CHL9B67L95,1802181-20-9,1802181209,BI-1482694,BI1482694,"1353550-13-6 (free base)"
,"1353550136 (free base)","Olmutinib (INN)","Olmutinib (WHO-DD)","Olmutinib (WHODD)",HM71224;Olmutinib,"Olmutinib (USAN/INN)","Olmutinib (",T6918}

> <pdid>
PD016974

> <targets>
{EGFR,BTK,"EGFR (cell: H1975)","EGFR (cell: HCC827)"}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{54758501}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.5987   -4.3657    0.0000 H   0  3
    5.0987   -4.3657    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -0.0924  -10.6092    0.0000 N   0  0
   -0.5539  -12.0365    0.0000 S   0  0
   -2.0531  -12.0383    0.0000 C   0  0
   -3.0552  -13.1544    0.0000 C   0  0
   -4.5229  -12.8446    0.0000 C   0  0
   -4.9884  -11.4187    0.0000 C   0  0
   -3.9863  -10.3026    0.0000 C   0  0
   -2.5186  -10.6124    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16996

> <plate>
PLATE 002

> <well>
G20

> <supplier_cmpd_name>
Ziprasidone hydrochloride

> <ctcr_id>
4266

> <supplier_cmpd_id>
T0031L

> <smiles>
[H+].[Cl-].Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45

> <pd_targets>
{DRD2,ADRA1A,ADRA1B,ADRA1D,H1-0,HTR2C,SLC6A4,HTR1A,HRH1,MAPT,DRD3,SCN10A,HTR2A,ADRB2,ADRA2C,ADRB1,GABRA1,CHRM3,KCNH2,CCK,CYSLTR1,OPRD1,HTR1D,CHRM1,NET,HTR7,DRD4,HTR1E,ADRA2A,OPRK1,TBXA2R,CHRM4,HTR1B,H
TR3A,CHRM2,SIGMAR1,HTR6,CACNA1C,CHRM5,ADRA2B,TGR,RORC,SLC6A3,OPRM1,ARRB1,CCKBR,TAC1,HTR2B,HTR3B,HTR3C,HTR3D,HTR3E,MTOR,DRD5,HTR5A}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Transporter,"Other cytosolic protein","Ion channel","Secreted protein",Enzyme,"Transcription factor","Unclassified protein","Family A G protein-coupled rec
eptor","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated ion channel","Nuclear receptor",Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Vo
ltage-gated sodium channel","GABA-A receptor","Potassium channels","Peptide receptor (family A GPCR)","5HT3 receptor","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1","Protein Ki
nase","Monoamine receptor","SLC06 neurotransmitter transporter family","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 1 group F","Atypical protein kinase group","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Histamine receptor","Acetylcholine receptor","Leukotriene receptor
","Opioid receptor","Prostanoid receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cholecystokinin receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfami
ly"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Ligand-gated ion channels","Sigm
a receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Dopamine receptors","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Histamine receptors","Voltage-gated sod
ium channels",Adrenoceptors,"GABA<sub>A</sub> receptors","Acetylcholine receptors (muscarinic)","Potassium channels","Leukotriene receptors","Opioid receptors","Prostanoid receptors","5-HT<sub>3</sub>
 receptors","Voltage-gated calcium channels","1F. Retinoic acid-related orphans","Cholecystokinin receptors",Atypical,"Monoamine transporter subfamily","Voltage-gated potassium channels","Phosphatidyl
 inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Neuronal System",Disease,"Developmental Biology","Muscle contraction","Gene expression (Transcription)","Signaling by GPCR","Cellular r
esponses to stress","Transmission across Chemical Synapses","Infectious disease","Nervous system development","Cardiac conduction","RNA Polymerase II Transcription","Disorders of transmembrane transpo
rters","Diseases of signal transduction by growth factor receptors and second messengers","GPCR ligand binding","Cellular Senescence","Neurotransmitter clearance","Neurotransmitter receptors and posts
ynaptic signal transmission","Leishmania infection","Axon guidance","Phase 3 - rapid repolarisation","Generic Transcription Pathway","SARS-CoV Infections","SLC transporter disorders","GPCR downstream 
signalling","Oncogenic MAPK signaling","Class A/1 (Rhodopsin-like receptors)","DNA Damage/Telomere Stress Induced Senescence","Serotonin clearance from the synaptic cleft","Activation of NMDA receptor
s and postsynaptic events","Leishmania parasite growth and survival","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","NCAM signa
ling for neurite out-growth","Transcriptional regulation by RUNX3","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (i) signalling events","Signaling by RAS mutants","G alpha
 (q) signalling events","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Post NMDA receptor activation events","A
nti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Eicosanoi
d ligand-binding receptors","NCAM1 interactions","RUNX3 Regulates Immune Response and Cell Migration","Opioid Signalling","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC
 and MAPK","Regulation of TP53 Activity","Dopamine receptors","Serotonin receptors","Histamine receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion",Adrenoceptors,"Muscarinic acetylcholine receptors","LTC4-CYSLTR mediated IL4 production","Prostanoid ligand receptors","G-protein activation","Tachykinin receptors bind tachykinins","Regulation 
of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR2A,HTR2C,HTR3A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW118,JAL53626GG,"Ziprasidone hydrochloride",122883-93-6,122883936,"Ziprasidone HCl",Geodon,Zeldox,"Ziprasidone (hydrochloride)",UNII-JAL53626GG,UNIIJAL53626GG,"CP 88059 (hydrochloride monohydrate
)","CP 88059","122883-93-6 (HCl)","122883936 (HCl)",C21H22Cl2N4OS,"Ziprasidone hydrochloride (US",T0031L,T0031L2,T0031,Prestw-1188,Ziprasidone,"Ziprasidone hydrochloride monohydrate","Ziprasidone  Hyd
rochloride"}

> <pdid>
PD010148

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{219099,67108352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7554    0.0000 C   0  0
   -3.8938   -2.2554    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 N   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16997

> <plate>
PLATE 002

> <well>
G21

> <supplier_cmpd_name>
RG 13022

> <ctcr_id>
11545

> <supplier_cmpd_id>
T3545

> <smiles>
COc1c(cc(cc1)/C=C(\C#N)/c1cnccc1)OC

> <pd_targets>
{PDGFRA,PDGFRB,EGFR,HIF1A,RECQL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","Transcription factor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin","Cellular r
esponses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RG-13022,RG13022,CHEMBL67027,136831-48-6,136831486,NSC666257,"(Z)-3-(3,4-Dimethoxy-phenyl)-2-pyridin-3-yl-acrylonitrile","(Z)3(3,4Dimethoxyphenyl)2pyridin3ylacrylonitrile","Tyrphostin RG13022",rg1302
2,SCHEMBL241869,SCHEMBL1959494,CHEBI:93448,"(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile","(Z)3(3,4dimethoxyphenyl)2pyridin3ylprop2enenitrile",BDBM50039,T3545,"RG 13022"}

> <pdid>
PD020217

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{5468216}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.0987   -1.6638    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -3.9020    0.7477    0.0000 O   0  0
   -5.1981   -1.5045    0.0000 N   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.1958    0.4025    0.0000 C   0  0
   -8.5033    0.4542    0.0000 N   0  0
   -9.7286   -0.6473    0.0000 C   0  0
   -9.0139   -1.8943    0.0000 C   0  0
   -7.8911   -0.7365    0.0000 C   0  0
   -8.3476    1.0332    0.0000 C   0  0
   -9.1122    1.9232    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16998

> <plate>
PLATE 002

> <well>
G22

> <supplier_cmpd_name>
Azasetron hydrochloride

> <ctcr_id>
3427

> <supplier_cmpd_id>
T1528

> <smiles>
Cl.CN1C(=O)COc2c1cc(Cl)cc2C(=O)NC3CN4CCC3CC4

> <pd_targets>
{TDP1,HTR3A,HTR3B}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Ligand-gated ion channel","5HT3 receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmis
sion"}

> <broad_targets>
{HTR3A,HTR3B}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{AKOS026750135,"azasetron hydrochloride",123040-16-4,123040164,"Azasetron HCl",Serotone,123040-69-7,123040697,Nazasetron,"Azasetron (hydrochloride)","Y-25130 hydrochloride","Y25130 hydrochloride","Aza
setron hydrochloride (JAN)",141922-90-9,141922909,SMR000466285,1329611-23-5,1329611235,C17H20ClN3O3.HCl,Y-2,Y2,T1528,SAM001247082,"Azasetron hydrochloride",CPD000466285}

> <pdid>
PD014471

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{67108127,115000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    6.8954   -1.7782    0.0000 Cl  0  0
    4.3954   -1.7782    0.0000 Cl  0  0
    1.8949   -4.8318    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
16999

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Histamine

> <ctcr_id>
1227

> <supplier_cmpd_id>
T0965

> <smiles>
Cl.Cl.NCCc1[nH]cnc1

> <pd_targets>
{HRH2,HRH4,HRH3,HRH1,TSHR,FFP,HTR7,TAAR1,LMNA,CA1,CA7,CA5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Transferase,Lyase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rece
ptor","Glycohormone receptor","Histamine receptor","Serotonin receptor","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Histamine receptors","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System",Metabolism,"Infectious disease","Signaling by GPCR",Mitotic,"Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","
Leishmania infection","GPCR ligand binding","M Phase","Signaling by Interleukins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Int
erleukin-12 family signaling","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","Interleukin-12 signaling","ADORA2B mediated anti
-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{HRH1,HRH2,HRH3,HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{"histamine dihcl",Bichlorhydrated'Histamine,"Histamine dihydrochloride",56-92-8,56928,"Histamine 2HCl","2-(1H-Imidazol-4-yl)ethanamine dihydrochloride","2(1HImidazol4yl)ethanamine dihydrochloride","1
H-Imidazole-4-ethanamine dihydrochloride","1HImidazole4ethanamine dihydrochloride","1H-Imidazole-4-ethanamine, dihydrochloride","1HImidazole4ethanamine, dihydrochloride",per,T6534,T0965,S4118,1500331,
Histamine,"HISTAMINE DIHYDROCHLORIDE"}

> <pdid>
PD012019

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","H receptor agonist","induces edema in mammalian tissues; gastric secretion stimulant"}

> <pubchem_cids>
{57504843,11309913,5818,57501470}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    0.8666  -11.4271    0.0000 C   0  0
    2.3666  -11.4344    0.0000 C   0  0
    3.1242  -10.1388    0.0000 C   0  0
    4.6242  -10.1440    0.0000 C   0  0
    5.3787   -8.8476    0.0000 C   0  0
    4.6332   -7.5460    0.0000 C   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5408    0.0000 C   0  0
    2.3787   -8.8372    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    5.3728  -11.4449    0.0000 C   0  0
    6.8728  -11.4479    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 23 26  1  0
 14 27  1  1
  4 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17000

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Indacaterol

> <ctcr_id>
11129

> <supplier_cmpd_id>
T2320

> <smiles>
CCc1c(cc2CC(Cc2c1)NC[C@@H](c1c2ccc(=O)[nH]c2c(cc1)O)O)CC

> <pd_targets>
{ADRB1,ADRB2,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
{ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Indacaterol,312753-06-3,312753063,QAB-149,QAB149,Arcapta,"QAB 149",Onbrez,UNII-8OR09251MQ,UNII8OR09251MQ,753498-25-8,753498258,CHEMBL1095777,CHEBI:68575,8OR09251MQ,"312753-06-3 (free base)","31275306
3 (free base)","Indacaterol (USAN/INN)","Indacaterol (USAN:INN:BAN)",1000160-87-1,1000160871,QABI49,SCHEMBL48098,c,T2320}

> <pdid>
PD009338

> <targets>
{¦Â-adrenoceptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6918554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17001

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Hesperetin

> <ctcr_id>
2860

> <supplier_cmpd_id>
T2565

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP2C19,HIF1A,CYP2C9,DPP4,KDM1A,CYP3A4,CA4,CA12,ALDH1A1,CYP1A2,MAPK1,HSD17B10,GSK3B,CA7,CYP2D6,REP,CYP1A1,TSHR,ATM,CYP1B1,RAB9A,RORC,AMPC,NPC1,SOAT1,SOAT2,MTTP,MAPT,FTL,SMN1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor",Transporter,"Other cytosolic protein","Unclassified protein","Cytochrome P450",Protease,Eraser,Lyase,Oxidoreductase,Kinase,"Fa
mily A G protein-coupled receptor",Hydrolase,"Nuclear receptor",Transferase,Reader,"Cytochrome P450 family 2","Serine protease","Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 
1","Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2C","Serine protease SC clan","Lysine-spe
cific demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2D","Glycohormone receptor","Atypical protein kinase group","Cytochrome P
450 family 1B","Nuclear hormone receptor subfamily 1 group F","Tudor domain","Cytochrome P450 2C19","Cytochrome P450 2C9","Serine protease S9B subfamily","Cytochrome P450 3A4","Cytochrome P450 1A1","C
MGC protein kinase MAPK family","CMGC protein kinase GSK family","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 
3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Peptidases and proteinases","Chromatin modifying enzymes","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Anti-infective target
s","G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","CYP2 family: drug metabolising subset","SC: Serine (S) Peptidases","1.14.11.- H
istone demethylases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Glycoprotein hormone receptors",Atypical,"1F. Retinoic acid-related orphans","
SLC65 NPC-type cholesterol transporters","Prostaglandin synthases","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Coronavirus (C
oV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","GSK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of proteins","Signal Transduction","Transport of small molecules","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)
","Neuronal System","Vesicle-mediated transport","Metabolism of RNA","Biological oxidations","Cellular responses to stress","Peptide hormone metabolism","Intracellular signaling by second messengers",
"Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Innate Immune System","Metabolism of amino acids and derivatives","Infectious disease","Cell Cycle Ch
eckpoints","Signaling by Rho GTPases","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Membrane Trafficking","Metabol
ism of non-coding RNA","Phase I - Functionalization of compounds","Cellular response to hypoxia","Incretin synthesis",secretion,"and inactivation","PIP3 activates AKT signaling","Biosynthesis of speci
alized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and release oxygen","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","SARS-CoV Infections","Leishmania in
fection","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Generic Transcription Pathway","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi 
Network Vesicle Budding","snRNP Assembly","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",Synthesis,"and inactivation of Gluca
gon-like Peptide-1 (GLP-1)","PTEN Regulation","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Leishmania parasite growth and surviv
al","p53-Dependent G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3","LDL clearance","Chylomicron assembly","Activation of NMDA receptors and postsynaptic events"
,"Golgi Associated Vesicle Biogenesis",Xenobiotics,"Regulation of PTEN gene transcription","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Tr
anscription","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Endogenous sterols","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response an
d Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","MAP kinase activation","Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Activation of AMPK downstream of NMDARs
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DGAT1,MTTP,SOAT1,SOAT2}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{Hesperitin,520-33-2,520332,"3',5,7-Trihydroxy-4'-methoxyflavanone","3',5,7Trihydroxy4'methoxyflavanone",(-)-hesperetin,()hesperetin,YSO2,"Cyanidanon 4'-methyl ether 1626","Cyanidanon 4'methyl ether 1
626","(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one","(S)5,7dihydroxy2(3hydroxy4methoxyphenyl)chroman4one","NSC 57654",Prestwick_908,Prestwick908,Prestwick-908,"Prestwick 908",UNII-Q9Q3
D557F1,UNIIQ9Q3D557F1,5,7,3'-Trihydroxy-,3'Trihydroxy,T2565,S2308,310012,Hesperetin,HESPERETIN}

> <pdid>
PD001966

> <targets>
{"Histamine Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{72281}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   15.4003   -1.1250    0.0000 H   0  3
   12.9003   -1.1250    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17002

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Propranolol hydrochloride

> <ctcr_id>
2371

> <supplier_cmpd_id>
T0812

> <smiles>
[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12

> <pd_targets>
{PMP22,LMNA,AMPC,APEX1,NFKB1,LEF,HTR2A,HTR2B,HTR2C,CYP2D6,CHRM1,THPO,CYP1A2,HSD17B10,ADRB2,SLC10A1,SCN1A,SCN2A,SCN3A,TSHR,HTR1B,CACNA1S,HTR1A,MAPK1,TP53,CYP2D26,CYP2C9,ADRB1,SLC6A4,SIGMAR1,CACNA1C,CAC
NA1D,ALDH1A1,ADRB3,KCNH2,DRD2,ABCB1,SCN5A,HTR6,SLC22A1,HTR5A,HTR1D,HTR1F}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Other cytosolic protein","Membrane receptor",Transporter,"Ion channel","Transcription factor",Hydrolase,Protease,"Family A G protein-coupled rec
eptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel",Kinase,"Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytoch
rome P450 family 1","SLC superfamily of solute carriers","Voltage-gated sodium channel","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","Protein Kinase","Metallo protease MAE clan",
"Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SLC10 family of sodium-bile acid co-transporters","Glycohormone receptor","CMGC protein kinase group","Cytochrome P450 fam
ily 2C","SLC06 neurotransmitter transporter family","Metallo protease M34 family","Serotonin receptor","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1","Adrenergic receptor","CMGC 
protein kinase MAPK family","Cytochrome P450 2D2","Cytochrome P450 2C9","CMGC protein kinase ERK1","Primary active transporter","Potassium channels","ATP-binding cassette","Voltage-gated potassium cha
nnel","ABCB subfamily","SLC22 family of organic cation and anion transporters","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Kinases (EC 2.
7.x.x)","Sigma receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family",Adrenoceptors,"SLC10 family of sodium-bile acid co-transporters","Glycoprotein ho
rmone receptors","5-Hydroxytryptamine receptors","Voltage-gated calcium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter transporter family","Mitogen-activated protein 
kinases (MAP kinases)","Monoamine transporter subfamily","ERK subfamily","ATP-binding cassette transporter family","Potassium channels","Dopamine receptors","ABCB subfamily","Voltage-gated sodium chan
nels","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Immune System",Disease,Metabolism,"Signal Transduction",Hemostasis,"Neuronal System","Nervous system development",Mitotic,"Base Excision Repair","Cy
tokine Signaling in Immune system","Infectious disease","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Metab
olism of lipids","Innate Immune System","Cell Cycle Checkpoints","Transmission across Chemical Synapses","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Resolution of Abasi
c Sites (AP sites)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Branc
hed-chain amino acid catabolism","Leishmania infection","Metabolism of steroids","Axon guidance","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Neurotransmitter clearance","SARS-CoV Infe
ctions","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Cytoch
rome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","T
oll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Interleukin-1 signaling",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salt
s","NCAM1 interactions","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 reac
tions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","MAP kina
se activation","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MA
PK targets","ERKs are inactivated","Muscle contraction","Transport of small molecules","Cardiac conduction","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Phase 3 - rapid 
repolarisation","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","L1CAM interactions","Organic cation/anion/zwitterio
n transport","Interaction between L1 and Ankyrins","Organic cation transport","Dopamine receptors"}

> <broad_targets>
{ADRB1,HTR1A,HTR5A,SLC10A1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Efektolol,"Propranolol hydrochloride",318-98-9,318989,"Propranolol Hcl",Inderal,Anaprilin,Avlocardyl,Berkolol,Caridolol,Herzbase,Inderalici,Naprilin,Pronovan,Dociton,Ikopal,Kemi,"Beta Neg","InnoPran 
XL","Propranolol chloride",Inderex,propranol,S4076,SAM002699889,1505270,"Propranolol HCl",CPD000059167,"PROPRANOLOL HYDROCHLORIDE (+/-)"}

> <pdid>
PD007086

> <targets>
{"Adrenergic Receptor"}

> <classes>
{antianginal,"GPCR & G Protein",antiarrhythmic,antihypertensive}

> <pubchem_cids>
{62882,43834240,25137848}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5679   -3.2546    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    6.9546   -4.2653    0.0000 C   0  0
    4.4707   -5.0263    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   10.7554    1.3968    0.0000 O   0  0
   10.7554   -0.1032    0.0000 C   0  0
    9.4561   -0.8528    0.0000 O   0  0
   12.0554   -0.8532    0.0000 C   0  0
   13.3554   -0.1032    0.0000 C   0  0
   13.3568    1.3976    0.0000 C   0  0
   12.0582    2.1485    0.0000 O   0  0
   14.6561    2.1472    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17003

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Trimipramine maleate

> <ctcr_id>
1292

> <supplier_cmpd_id>
T1045

> <smiles>
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEBI:35030,"Trimipramine maleate",521-78-8,521788,"Trimipramine maleate salt","Trimipramine hydrogen maleate","Trimipramine (maleate)","Trimipramine Maleate, BP","Surmontil maleate",UNII-D28E1043W5,
UNIID28E1043W5,UNII-I412286V22,UNIII412286V22,D28E1043W5,Trimeprimine,T1045,1503117,Prestw-806,"TRIMIPRAMINE MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{17756745,5282318}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   14.1828   -4.5076    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3826  -10.5149    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   10.3819   -7.5118    0.0000 C   0  0
   11.6822   -8.2596    0.0000 N   0  0
   10.3798   -6.0118    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17004

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Labetalol hydrochloride

> <ctcr_id>
6569

> <supplier_cmpd_id>
T0348

> <smiles>
Cl.CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,GAA,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,RCE1,STE24,LMNA,SMN1,ADRB1,ADRB2,ADRB3,HSD17B10,CYP2D6,SLC6A3,SIGMAR1,HTR1A,HTR2B,SLC6A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Transporter,Oxidoreductase,Eraser,Hydrolase,"Family A G protein-coupled receptor",Protease,Reader,"Cytochrome P450","Electroc
hemical transporter","Lysine demethylase","Small molecule receptor (family A GPCR)","Metallo protease","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","SLC superfamily of solute ca
rriers","Jumonji domain-containing","Monoamine receptor","Metallo protease MAE clan","Tudor domain","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Adrenergic receptor","Metal
lo protease M48A subfamily","Cytochrome P450 2D6","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Eicosanoid turnover","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Cytochrome P450","SLC superfamily of s
olute carriers","Sigma receptors","Prostaglandin synthases","1.14.11.- Histone demethylases",Adrenoceptors,"CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","5-Hydroxy
tryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Metabolism of RNA","Signal Transduction","Biological oxidations","Metabolism of lipids","Diseases of metabolism",Mitotic,"Metabolism of non-coding RNA","Metabolism of
 amino acids and derivatives","Signaling by GPCR","Infectious disease","Disorders of transmembrane transporters","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving me
diators (SPMs)","Diseases of carbohydrate metabolism","M Phase","snRNP Assembly","Branched-chain amino acid catabolism","GPCR ligand binding","Leishmania infection","SLC transporter disorders","SARS-C
oV Infections","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth an
d survival","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential therapeutics for SARS","Defective SLC6A2 causes orthostatic into
lerance (OI)","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasit
e infection",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Serotonin receptors","Initiation of Nuclear Enve
lope (NE) Reformation"}

> <broad_targets>
{ADRA1D,ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{AKOS026749871,"Labetalol hydrochloride",32780-64-6,32780646,"32780 64 6","Labetalol HCL",Amipress,Presdate,"Labetalol (hydrochloride)",Trandate,"ScH 15719W","AH 5158A",UNII-1GEV3BAW9J,UNII1GEV3BAW9J,
"UNII 1GEV3BAW9J",Sch-15719W,Sch15719W,Sch,T0348,S4291,SAM002564217,1503243,Prestw-277,"Labetalol HCl",CPD000058463,"LABETALOL HYDROCHLORIDE"}

> <pdid>
PD009899

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"adrenergic blocker","GPCR & G Protein"}

> <pubchem_cids>
{657196,71412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7943    3.0000    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 12  1  0
  9 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17005

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Tetrahydroberberine THB

> <ctcr_id>
499

> <supplier_cmpd_id>
T2874

> <smiles>
COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <pd_targets>
{ADRA1A,KMT2A,MEN1,F3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR ligand binding","Signaling by NTRKs","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK1 (TRKA)","Amine
 ligand-binding receptors","Nuclear Events (kinase and transcription factor activation)",Adrenoceptors,"NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Canadine,Tetrahydroberberine,522-97-4,522974,Xanthopuccine,Canadin,dl-Canadine,dlCanadine,"Berberine, tetrahydro-","Berberine, tetrahydro",29074-38-2,29074382,dl-Tetrahydroberberine,dlTetrahydroberbe
rine,"NSC 94918","(d,l)-Tetrahydroberberine","(d,l)Tetrahydroberberine",CHEMBL275097,"9,10-Dimethoxy-2,3-(methylenedioxy)berbine","9,10Dimethoxy2,3(methylenedioxy)berbine",CHEBI:22998,Berb,T2874,NSC36
351,"NSC 36351","Tetrahydroberberine THB",DL-Canadine}

> <pdid>
PD014765

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{34458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17006

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
DL-Adrenaline Hydrochloride

> <ctcr_id>
4500

> <supplier_cmpd_id>
T1071L

> <smiles>
CNCC(O)c1ccc(O)c(O)c1

> <pd_targets>
{TDP1,FFP,RORC,ADRA2B,ADRB3,MAPT,HTR7,ADRA1A,SLC6A2,ADRA1B,DRD2,ADRB2,KMT2A,ALD,GRK2,ADRA2C,APEX1,MEN1,ADRA2A,ADRB1,SLC22A1,PMP22,BLM,TGR,KDM4E,NPSR1,CYP2D6,THPO,ADRA1D,HIF1A,MAPK1,CYP3A4,ALDH1A1,CYP1
A2,ABCC1,RECQL,TSHR,HSD17B10,ALOX15,CHRM1,GAA,RXFP1,NFKB1,MTOR,CA1,TNF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein",Hydrolase,Transferase,"Nuclear receptor","Family A G protein-coup
led receptor","Electrochemical transporter",Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers",Bromodomain,"Prot
ein Kinase","Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC06 neurotransmitter transporter family","AGC protein kinase 
group","SLC22 family of organic cation and anion transporters","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic 
receptor","Serotonin receptor","Dopamine receptor","AGC protein kinase GRK family","Neuropeptide receptor","AGC protein kinase BARK subfamily","Secreted protein","Cytochrome P450",Oxidoreductase,"Prim
ary active transporter",Lyase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","ABCC subfamily","Glycohormone receptor","Relaxin-like peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2D6","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Relaxin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-r
elated orphans",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","AGC: Containing PKA",PKG,"PK
C families","SLC22 family of organic cation and anion transporters","1.14.11.- Histone demethylases","Neuropeptide S receptor","Monoamine transporter subfamily","G protein-coupled receptor kinases (GR
Ks)","Organic cation transporters (OCT)","Beta-adrenergic receptor kinases (&beta;ARKs)","Cytochrome P450","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Carbo
nic anhydrases","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","ABCC subfamily","Glycoprotein hormone receptors",Lipoxygenases,"Ace
tylcholine receptors (muscarinic)","Relaxin family peptide receptors",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK su
bfamily","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Developmental Biology","DNA Double-Strand Break Repair","RNA Polymerase 
II Transcription","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Intracellular signaling by second messengers","Base Excisi
on Repair","SLC-mediated transmembrane transport","Nervous system development","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","GPCR ligand binding","Leishmania infection","Neurotra
nsmitter receptors and postsynaptic signal transmission","SLC transporter disorders","DAG and IP3 signaling","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal 
ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Leis
hmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","CaM pathway","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Calmodulin induced events","PCNA-Dependent Long Patch Base Excision Repair","Organic cation transport","HDR through H
omologous Recombination (HRR)",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Dopamine receptors","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,Hemostasis,"Cellular responses to external stimuli","Immune System","Biological oxidations","Platelet activation
","signaling and aggregation","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Diseases of metabolism","Cytokine Signaling in I
mmune system","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving 
mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Signaling by Interleukins","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Arachidonic acid metabolism","Biosynt
hesis of DPA-derived SPMs","Glycogen storage diseases","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Interleukin-10 signaling",Xenobiotics,"M
yD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type II (GAA)","Interleuk
in-1 signaling","Regulation of TP53 Activity","Interleukin-12 signaling","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degrad
ation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","
ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,TNF}

> <broad_moa>
{"adrenergic receptor agonist","carbonic anhydrase activator",neurotransmitter}

> <synonyms>
{ADRENALIN,SDCCGSBI-0050505.P002,SDCCGSBI0050505.P002,DL-Adrenaline,DLAdrenaline,329-65-7,329657,dl-Epinephrine,dlEpinephrine,Racepinefrine,Racepinephrine,adrenaline,"Epinephrine racemic",(+-)-Adrenal
ine,(+)Adrenaline,"4-(1-hydroxy-2-(methylamino)ethyl)benzene-1,2-diol","4(1hydroxy2(methylamino)ethyl)benzene1,2diol",Racepinefrina,Racepinefrinum,(+-)-Epinephrine,(+)Epinephrine,Epire,T1071L,T1071,T1
071L2,S2523,SAM002699891,S2522,"DL-Adrenaline Hydrochloride",L-Adrenaline,DL-Adrenalin,CPD000857209}

> <pdid>
PD003193

> <targets>
{"Adrenergic Receptor",GPCR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{838,4866774}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  5 18  1  0
 18 19  1  0
 19  2  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17007

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Haloperidol

> <ctcr_id>
3825

> <supplier_cmpd_id>
T0025

> <smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <pd_targets>
{CYP3A4,CYP1A2,CYP2D6,DRD3,CHRM5,DRD2,CHRM4,CHRM1,CHRM2,CHRM3,AMPC,NET,HTR1A,HTR2A,HTR2B,HTR2C,HTR7,KCNH1,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,SIGMAR1,ABCB11,DRD4,DRD1,DRD5,KCNH2,HRH1,OPRD1,OPRK1
,OPRM1,TMEM97,POL,ADRA1A,ADRA2C,CACNA1C,CCK,GABRA1,SCN10A,TAC1,THPO,HTR3A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,PROTEASE,CYP2J2,GRIN1,ERG2,ZNF664,ABCB1,EBP,NFKB1,RORC,SLC6A2,CYP2C19,HTR1B,HTR6,KCNJ6,LEF,SLC6A4,
CCKBR,SLC6A3,CYSLTR1,ADRB2,NISCH,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,H1-0,HTR1D,PMP22,AP2S1,ALB,ALOX15,CACNA1D,CACNA1F,CACNA1S,HTR1F,ARRB1,KMT2A,MEN1,HTR1E,TBXA2R,MTOR,HRH2,KCNK2,SL
C18A3,GRIN2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine re
ceptor","Acetylcholine receptor",Transporter,"Ion channel","Unclassified protein","Secreted protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Epigenetic regulator","El
ectrochemical transporter","Voltage-gated ion channel",Lyase,"Primary active transporter",Protease,"Ligand-gated ion channel",Isomerase,"Nuclear receptor",Oxidoreductase,Reader,Kinase,"SLC superfamily
 of solute carriers","Potassium channels","ATP-binding cassette","Peptide receptor (family A GPCR)","Aspartic protease","Voltage-gated calcium channel","GABA-A receptor","Voltage-gated sodium channel"
,"5HT3 receptor","Cysteine protease","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Protein Kinase","SLC06 neurotransmitter transporter family",
"Voltage-gated potassium channel","ABCB subfamily","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Cysteine protease PAC clan","NMDA receptor","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 2C","Inwardly rectifying potassium channel","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Atypical protein kinase group","Two-pore domai
n potassium channel","SLC18 family of vesicular amine transporters","Serotonin receptor","Histamine receptor","Opioid receptor","Aspartic protease A2A subfamily","Adrenergic receptor","Cysteine protea
se C3A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cholecystokinin receptor","Leukotriene receptor","Prostanoid receptor","
Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (muscarinic)","Ion 
channels","Other protein targets",Transporters,"Voltage-gated ion channels","Sigma receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","SLC sup
erfamily of solute carriers","Eicosanoid turnover","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","Potassium channels","ABCB subfamily","Histamine receptors",Adrenoceptors,"Voltage-gated calci
um channels","GABA<sub>A</sub> receptors","Opioid receptors","Voltage-gated sodium channels","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","1F. Retinoic acid-related orphans","SLC6 neu
rotransmitter transporter family","Cholecystokinin receptors","Leukotriene receptors",Lipoxygenases,"Prostanoid receptors",Atypical,"SLC18 family of vesicular amine transporters","Voltage-gated potass
ium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","Leishmania infection","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of m
aresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Muscarinic acety
lcholine receptors","Neuronal System","Muscle contraction","Developmental Biology",Hemostasis,"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli","Potassium Chan
nels","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Cytokine Signalin
g in Immune system","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second me
ssengers","Voltage gated Potassium channels","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repolarisation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmi
ssion","GPCR downstream signalling","Platelet Aggregation (Plug Formation)","Abacavir transmembrane transport","Signaling by Interleukins","Generic Transcription Pathway","SLC transporter disorders","
Uptake and actions of bacterial toxins","Neurotransmitter clearance","Cellular Senescence","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oncogenic MAPK signaling","Tandem pore doma
in potassium channels","Neurotransmitter release cycle","Potential therapeutics for SARS","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","GABA receptor activation","G alp
ha (i) signalling events","L1CAM interactions","Activation of NMDA receptors and postsynaptic events","Cholesterol biosynthesis","Interleukin-1 family signaling","Transcriptional regulation by RUNX3",
"Defective SLC6A2 causes orthostatic intolerance (OI)","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Defective SLC6A3 causes Pa
rkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Signaling by RAS mutants","Transcriptio
nal Regulation by TP53","TWIK related potassium channel (TREK)","Acetylcholine Neurotransmitter Release Cycle","Synthesis of bile acids and bile salts","NCAM1 interactions","Peptide ligand-binding rec
eptors","Opioid Signalling","Interaction between L1 and Ankyrins","Fatty acids","Post NMDA receptor activation events","Cholesterol biosynthesis via desmosterol","Interleukin-1 signaling","RUNX3 Regul
ates Immune Response and Cell Migration","GABA B receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Recycling of 
bile acids and salts","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors and channels","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Regulation of TP53 Ac
tivity","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine receptors",Adrenoceptors,"G-protein activation","Tachykinin receptors bind tachykinins",
"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","LTC4-CYSLTR mediated IL4 production","B
iosynthesis of DPAn-3-derived protectins and resolvins","Prostanoid ligand receptors","Regulation of TP53 Expression and Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Inhibitio
n  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,GRIN2B,HRH1,HTR1A,HTR1D,HTR2A,HTR2B,HTR7,KCNH1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{haloperidol,52-86-8,52868,Haldol,Aloperidin,Serenace,Aloperidol,Brotopon,Eukystol,"Einalon S",Aloperidolo,Galoperidol,Halojust,Halopoidol,Serenase,Serenelfi,Ulcolind,Uliolind,Vesalium,Halopal,Linton,
Mixidol,Pernox,Sernas,Sernel,Dozic,Aldo,"Lealgin c",T0025,1500325,Prestw-115,Haloperidol,HALOPERIDOL}

> <pdid>
PD000252

> <targets>
{Dopamine Receptor}

> <classes>
{antidyskinetic,antipsychotic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3559}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7637    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   12.9884    1.5271    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   10.4059   -2.9818    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17008

> <plate>
PLATE 002

> <well>
H12

> <supplier_cmpd_name>
Amitraz

> <ctcr_id>
6353

> <supplier_cmpd_id>
T1632

> <smiles>
CN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C

> <pd_targets>
{CYP3A4,ADRA2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor
","Cytochrome P450 3A4","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family",Adrenoceptors}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AMITRAZ,33089-61-1,33089611,Mitac,Taktic,Triazid,Azaform,Mitaban,Acarac,BAAM,Azadieno,Ectodex,Edrizar,"Amitraz estrella","Fumilat A",Amitraze,"Upjohn U-36059","Upjohn U36059","Boots BTS 27419",BTS-27
419,BTS27419,Ovasyn,"NSC 324552",1,5-Di(2,5Di(2,4-dimethylphenyl)-3-methyl-1,4dimethylphenyl)3methyl1,3,5-triaza,5triaza,T1632,1505299,Amitraz}

> <pdid>
PD000958

> <targets>
{Adrenergic Receptor,Monoamine Oxidase,Parasite}

> <classes>
{scabicide,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{36324}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2997    3.7504    0.0000 C   0  0
    1.3007    5.2504    0.0000 F   0  0
    2.5985    3.0000    0.0000 F   0  0
    2.5991    4.4998    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  3  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17009

> <plate>
PLATE 002

> <well>
H13

> <supplier_cmpd_name>
7-Amino-4-(trifluoromethyl)coumarin

> <ctcr_id>
12046

> <supplier_cmpd_id>
TJS0341

> <smiles>
C1=CC2=C(C=C1N)OC(=O)C=C2C(F)(F)F

> <pd_targets>
{HSD17B10,LEF,GAA,CASP7,ALDH1A1,CASP1,NPSR1,SRC,KDM4E,ATM,IMPA1,KMT2A,MEN1,TLR9,HPGD,BLA(TEM-2)}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Oxidoreductase,Protease,Hydrolase,"Family A G protein-coupled receptor",Kinase,Eraser,Reader,"Toll-like and Il-1 receptors","Metallo protease","Cyste
ine protease","Peptide receptor (family A GPCR)","Protein Kinase","Lysine demethylase",Bromodomain,"Metallo protease MAE clan","Cysteine protease CD clan","Short peptide receptor (family A GPCR)","TK 
protein kinase group","Jumonji domain-containing","Atypical protein kinase group","Metallo protease M34 family","Cysteine protease C14 family","Neuropeptide receptor","Tyrosine protein kinase Src fami
ly","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Peptidases and proteinases","G protein-coupled receptors","Catalytic receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Inositol phosphate turn
over","Eicosanoid turnover","CD: Cysteine (C) Peptidases","Neuropeptide S receptor","Receptor kinases","1.14.11.- Histone demethylases",Atypical,"Inositol monophosphatase","Pattern recognition recepto
rs","Prostaglandin synthases","C14: Caspase","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Toll-like receptor family","Non-receptor tyrosine kinases (nRTKs)","
Other PIKK family kinases","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Programmed Cell Death","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System","Metabolism of amino acids and derivatives","Infectious disease","Disea
ses of metabolism",Apoptosis,"Biological oxidations","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cell Cycle Checkpoints","Inositol phosphate metabolism","Innate Immune 
System","Metabolism of lipids","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Intrinsic Pathway for Apoptosis","Phase I - Functi
onalization of compounds","Generic Transcription Pathway","Leishmania infection","Signaling by NTRKs","G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Toll-like Receptor C
ascades","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Glycogen storage diseases","Apoptotic factor-mediated response","Ethanol oxidation","Trans
criptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by NTRK1 (TRKA)","p53-Dependent G1/S DNA damage checkpoint","Toll Like Receptor 7/8 (TLR7/8) Cascade","Biosynthesis 
of DHA-derived SPMs","Glycogen storage disease type II (GAA)","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Anti-inflammatory response favouring Leishm
ania parasite infection","Signalling to ERKs","p53-Dependent G1 DNA Damage Response","MyD88 dependent cascade initiated on endosome","Biosynthesis of D-series resolvins","Activation of caspases throug
h apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","ADORA2B mediated anti-inflammatory cytokines production","Signalling to RAS","Stabilization of p53","
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation","p38MAPK events","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{351815,53518-15-3,53518153,"Coumarin 151",7-Amino-4-(trifluoromethyl)coumarin,7Amino4(trifluoromethyl)coumarin,7-Amino-4-trifluoromethylcoumarin,7Amino4trifluoromethylcoumarin,7-Amino-4-(trifluoromet
hyl)-2H-chromen-2-one,7Amino4(trifluoromethyl)2Hchromen2one,"2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-","2H1Benzopyran2one, 7amino4(trifluoromethyl)",7-amino-4-(trifluoromethyl)chromen-2-one
,7amino4(trifluoromethyl)chromen2one,7-Amino-,7Amino,TJS0341}

> <pdid>
PD086990

> <targets>
{HTR1E}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{100641}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 30  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8926   -3.7566    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2982    0.7465    0.0000 O   0  0
   10.2982   -0.7535    0.0000 C   0  0  2  0  0  0
    8.9982   -1.5035    0.0000 C   0  0  1  0  0  0
    8.9982   -3.0035    0.0000 O   0  0
    7.6982   -0.7535    0.0000 C   0  0
    7.6982    0.7465    0.0000 O   0  0
    6.3990   -1.5031    0.0000 O   0  0
   11.5982   -1.5035    0.0000 C   0  0
   11.5982   -3.0035    0.0000 O   0  0
   12.8975   -0.7539    0.0000 O   0  0
   19.2982    0.7465    0.0000 O   0  0
   19.2982   -0.7535    0.0000 C   0  0  2  0  0  0
   17.9982   -1.5035    0.0000 C   0  0  1  0  0  0
   17.9982   -3.0035    0.0000 O   0  0
   16.6982   -0.7535    0.0000 C   0  0
   16.6982    0.7465    0.0000 O   0  0
   15.3989   -1.5031    0.0000 O   0  0
   20.5982   -1.5035    0.0000 C   0  0
   20.5982   -3.0035    0.0000 O   0  0
   21.8974   -0.7539    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 24 23  1  1
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17010

> <plate>
PLATE 002

> <well>
H14

> <supplier_cmpd_name>
Metaraminol bitartrate

> <ctcr_id>
3048

> <supplier_cmpd_id>
T0279

> <smiles>
C[C@H](N)[C@H](O)c1cccc(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW19,CHEMBL4303541,HMS2095H15,HMS3712H15,CCG-220197,CCG220197,SR-01000872653,SR01000872653,SR-01000872653-1,SR010008726531,Prestw-197,"Metaraminol bitartrate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51371362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   11.4915   -1.5060    0.0000 H   0  3
    8.9915   -1.5060    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5030    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17011

> <plate>
PLATE 002

> <well>
H15

> <supplier_cmpd_name>
Fluoxetine

> <ctcr_id>
5037

> <supplier_cmpd_id>
T0450

> <smiles>
[H+].[Cl-].CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <pd_targets>
{SLC6A4,ACHE,HTT,CYP2C19,ADRA1A,ADRA1B,ADRA1D,SLC6A3,ALB,HRH3,SLC6A2,HTR1A,HTR1B,HTR1D,HTR1F,KCNH2,KCNJ6,HTR2C,SLC29A4,NET,LMNA,SIGMAR1,HTR2B,ADRA2A,ADRA2B,ADRA2C,HTR2A,KCNC1,HTR6,KMT2A,MEN1,FTL,PMP22
,HPGD,GMNN,CYP3A4,CHRM5,KCNK2,MTOR,CHRM3,CACNA1C,CYP2D6,CHRM1,ANO1,CHRNA2,CHRNA3,CHRNB4,APEX1,AMPC,ALDH1A1,KDM4E,LEF,RORC,TP53,TSHR,CYP2C9,CYP1A2,NFKB1,ALOX15,THPO,HRH1,MAPK1,ARRB2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Enzyme,"Unclassified protein","Membrane receptor","Secreted protein","Ion ch
annel","Other nuclear protein","Epigenetic regulator",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Reader,Kinase,"Other ion channel","Ligand-gated ion 
channel","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Voltage-gated calcium channel","Chloride cha
nnel","Nicotinic acetylcholine receptor","Cytochrome P450 family 2C","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","SLC28 and SLC29 families of nucleos
ide transporters","Cytochrome P450 family 3A","Two-pore domain potassium channel","Atypical protein kinase group","Cytochrome P450 family 2D","Calcium-activated chloride channel","Nicotinic acetylchol
ine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit","Cytochrome P450 2C19","Adrenergic receptor","Histamine receptor","Serotonin receptor","SLC29 Facilitative nucleoside transp
orter family","Cytochrome P450 3A4","Acetylcholine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor","Other cytosoli
c protein",Oxidoreductase,Eraser,Protease,"Nuclear receptor","Lysine demethylase","Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 1
","Jumonji domain-containing","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Metallo protea
se M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,Receptors,"Ion channels","Other protein targets","Acetylcholine 
turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Other ion channels","Ligand-gated ion channels","
CYP2 family: drug metabolising subset","Histamine receptors","Potassium channels","5-Hydroxytryptamine receptors","SLC28 and SLC29 families of nucleoside transporters","Prostaglandin synthases","CYP3 
family",Adrenoceptors,"Acetylcholine receptors (muscarinic)",Atypical,"Voltage-gated calcium channels","Chloride channels","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Inwar
dly rectifying potassium channels","SLC29 family","Two P domain potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Calcium activated chloride channel","FRAP subfamily
","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP1 family",Lipoxygenases,"CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft",Metabolism,"Gene expression (Transcription)",Disease,"Signal Trans
duction","Muscle contraction","Transport of small molecules","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxid
ations","Disorders of transmembrane transporters","Signaling by GPCR","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Infectious disease","Potassium Channels","Membrane Traffickin
g","Nervous system development","Ion channel transport","Phospholipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","SLC transporter disorders","Metabolism of 
steroids","GPCR ligand binding","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Transport of vitamins",nucleosides,"and related molecules","M Phase"
,"SARS-CoV Infections","Voltage gated Potassium channels","Leishmania infection","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of
 specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Tandem pore domain potassium channels","Axon guidance","Stimuli-sensing channels","Glycerophospholipid biosynthesis"
,"Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Bile acid and bile salt metabolism","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","G1/S Transition"
,"TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Acetylcholine binding and downstream events","Synthesis of PC","Regulation of MEC
P2 expression and activity",Xenobiotics,"Recycling of bile acids and salts","Amine ligand-binding receptors","GABA B receptor activation","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","Biosynthesis of maresins","Regulation of TP53 Activity","NCAM1 interactions","Postsynaptic n
icotinic acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Activation of GABAB receptors","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nico
tinic acetylcholine receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","DNA Repair","Im
mune System",Hemostasis,"Base Excision Repair","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Innate Immune System","Resolution of Ab
asic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Toll-like Receptor Cascades","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage 
checkpoint","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response 
and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Autodegradation of the
 E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1,HTR2B,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"FLUOXETINE HYDROCHLORIDE",56296-78-7,56296787,"Fluoxetine Hcl",Prozac,59333-67-4,59333674,Sarafem,"Fluoxetine (hydrochloride)",Fluoxeren,Adofen,Fluctin,Lovan,Fluctine,Fluoxac,Fludac,Fluxil,Fontex,"L
Y 110140",LY-110140,LY110140,MFCD00214288,Reconcile,Self,T0450,T0450L,S1333,SAM002589965,1504173,Prestw-511,Fluoxetine,"Fluoxetine hydrochloride","Fluoxetine HCl",CPD000058452,FLUOXETINE}

> <pdid>
PD004343

> <targets>
{"5-HT Receptor"}

> <classes>
{antidepressant,"Neuronal Signaling"}

> <pubchem_cids>
{62857,657320,11824156}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 24  0  0  0  0            999 V2000
   10.1894    1.1269    0.0000 H   0  3
    7.6894    1.1269    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 N   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 C   0  0
   -3.8869    8.2595    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23  9  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17012

> <plate>
PLATE 002

> <well>
H16

> <supplier_cmpd_name>
Acebutolol hydrochloride

> <ctcr_id>
6599

> <supplier_cmpd_id>
T1012

> <smiles>
[H+].[Cl-].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O

> <pd_targets>
{KDM4E,ADRB1,HTR1A,SLC22A1,ADRB2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Transporter,Eraser,"Family A G protein-coupled receptor","Electrochemical transporter","Lysine demethylase","Small molecule receptor (family A GPCR)","SLC s
uperfamily of solute carriers","Jumonji domain-containing","Monoamine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","1.14.11.- Histone demethylases",Adrenoceptors,"5-Hydroxytryptamine rec
eptors","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Disease,"Signal Transduction","Transport of small molecules","Infectious disease","Signaling by GPCR","SLC-mediated transmembrane transport","Leishmania infection","GPCR ligand binding","Transport of
 bile salts and organic acids","metal ions and amine compounds","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Anti-infla
mmatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
{ADRB1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{NCGC00018215-06,NCGC0001821506,NCGC00094830-01,NCGC0009483001,"Acebutolol hydrochloride",34381-68-5,34381685,"Acebutolol HCL",Sectral,"Acebutolol (hydrochloride)",Prent,C18H29ClN2O4,MLS000069553,CHEB
I:2380,IL-17803A,IL17803A,"M&B 17803A",SMR000058800,DSSTox_CID_25461,DSSToxCID25461,DSSTox-CID-25461,"DSSTox CID 25461",DSSTox_R,DSSToxR,DSSTox-R,"DSSTox R",T1012,S4010,SAM002264591,1500665,Prestw-69,
"Acebutolol HCl",CPD000058800,"ACEBUTOLOL HYDROCHLORIDE"}

> <pdid>
PD009749

> <targets>
{"Adrenergic Receptor"}

> <classes>
{antianginal,"Neuronal Signaling",antiarrhythmic,antihypertensive}

> <pubchem_cids>
{441307,36816,657184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    9.4554   -0.4782    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17013

> <plate>
PLATE 002

> <well>
H17

> <supplier_cmpd_name>
Amitriptyline hydrochloride

> <ctcr_id>
11051

> <supplier_cmpd_id>
T0678

> <smiles>
Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc12

> <pd_targets>
{MAPT,ALDH1A1,TP53,LEF,LMNA,PMP22,FFP,KMT2A,MEN1,NFO,TGR,ALD,KDM4E,CYP3A4,HTR2C,LPAR1,NFKB1,CYP2D6,ADRA1B,ADRA1A,CHRM2,HTR6,ADRA2A,HTR7,SLC6A2,SLC6A3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ADRA2C,HRH1,CHRM1,
SIGMAR1,CHRM3,HTR2A,SLC6A4,KCNH2,HRH2,SCN7A,CYP1A2,RET,DRD2,CHRM4,CHRM5,HTR1B,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN8A,SCN9A,ALB,KCNJ6,HSD17B10,HRH4,HTR1A,GSC2,HTR1D,HTR1F,HTR2B,HTR3A,HTR3B,H
TR4,HTR5A,HTR5B,DRD3,MTOR,DRD5,ADRA1D,ADRA2B,NTRK1,SLC22A1,KCNJ5,OPRD1,OPRK1,NTRK2,KCNQ2,KCNA1,OPRM1,KCNQ3,KCNH6,KCNH7}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel","Secreted protein",Oxidored
uctase,Protease,Transferase,Reader,Hydrolase,Eraser,"Cytochrome P450","Family A G protein-coupled receptor","Electrochemical transporter","Voltage-gated ion channel",Kinase,"Metallo protease",Bromodom
ain,"Lysine demethylase","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Voltage-gated calcium channel","Potassium
 channels","Voltage-gated sodium channel","Cytochrome P450 family 1","Protein Kinase","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family
 3A","Monoamine receptor","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Voltage-gated potassium channel","Cytochrome P450 family
 1A","TK protein kinase group","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Short peptide receptor (family A GPCR)",
"Metallo protease M34 family","Cytochrome P450 3A4","Serotonin receptor","EDG receptor","Cytochrome P450 2D6","Adrenergic receptor","Acetylcholine receptor","Histamine receptor","Cytochrome P450 1A1",
"Tyrosine protein kinase Ret family","Dopamine receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Trk family","Opioid receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Ion channels","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Sigma recepto
rs","Voltage-gated ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","CYP3 family","5-Hydroxytryptamine receptors","Lysophospholipid (LPA) receptors","CYP2 fa
mily: drug metabolising subset",Adrenoceptors,"Acetylcholine receptors (muscarinic)","SLC6 neurotransmitter transporter family","Histamine receptors","Potassium channels","CYP1 family","Receptor kinas
es","Dopamine receptors","Voltage-gated sodium channels",Atypical,"Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Opioid receptors","Monoamine transporter sub
family","Voltage-gated potassium channels","TK: Tyrosine kinase","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (
OCT)","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle",Disease,"Developmental Biology","Signal Transduction","Immune System","Muscle contraction","Gene expression (Transcription)","Transport of small molecules","
Transmission across Chemical Synapses","Biological oxidations","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Nervous system development","Metabolism of lipids","Signaling by GPCR","Cytokine S
ignaling in Immune system","Disorders of transmembrane transporters","Cardiac conduction","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine 
Kinases","SLC-mediated transmembrane transport","Potassium Channels","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","G1/S DNA Damage Check
points","Uptake and actions of bacterial toxins","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand bin
ding","Signaling by Interleukins","Leishmania infection","SLC transporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Phase 3 - rapid repolarisation","Axon guidance","Metabolism of 
steroids","Branched-chain amino acid catabolism","Generic Transcription Pathway","Signaling by NTRKs","Transport of bile salts and organic acids","metal ions and amine compounds","Voltage gated Potass
ium channels","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins"
,"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Leishmania 
parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential therapeutics for SARS","Serotonin clea
rance from the synaptic cleft","L1CAM interactions","RET signaling","Bile acid and bile salt metabolism","GABA receptor activation","Transcriptional Regulation by TP53","NCAM signaling for neurite out
-growth","Signaling by NTRK1 (TRKA)","Organic cation/anion/zwitterion transport","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Post NMDA receptor activation events","p53-Depen
dent G1 DNA Damage Response","Mitotic Anaphase","Biosynthesis of maresins","Amine ligand-binding receptors","Lysosphingolipid and LPA receptors","Interleukin-1 signaling",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Recycling of bile acids and salts","GABA B receptor activation","Regulation of TP53 Activity","NCAM1 interact
ions","Signalling to ERKs","Organic cation transport","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Activation of TRKA receptors","Opioid Signalling","Activatio
n of AMPK downstream of NMDARs","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Serotonin receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1
 reactions",Adrenoceptors,"Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Dopamine receptors","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","Prolonged ERK activation events","NGF-independant TRKA activation","G-protein activation
","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradat
ion","ARMS-mediated activation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HRH1,HRH2,HRH4,HTR1A,HTR1B,HTR1D,HTR2A,HTR2C,HTR6,HTR7,KCNA1,KCND2,KCND3,KCNQ2,KCNQ3,NTRK1,NTRK2,OPRD1,OPRK1,OPRM1,SIGMAR1,
SLC6A2,SLC6A4}

> <broad_moa>
{"norepinephrine inhibitor","norepinephrine reuptake inhibitor","serotonin receptor antagonist","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Amitriptyline hydrochloride",549-18-8,549188,"Amitriptyline HCl",Annoyltin,Tryptizol,Domical,Lentizol,Saroten,Endep,"Elavil hydrochloride",Amineurin,Amitrip,Anapsique,Laroxyl,Syneudon,Tryptine,Amavi
l,Ami-Anelun,AmiAnelun,Apo-Amitriptyline,ApoAmitriptyline,Da,T0678}

> <pdid>
PD010103

> <targets>
{5-HT,5-HT2,5-HT4,"Norepinephrine receptor",¦Ò1}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11065}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    7.5973    0.3727    0.0000 H   0  3
    5.0973    0.3727    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17014

> <plate>
PLATE 002

> <well>
H18

> <supplier_cmpd_name>
Buflomedil hydrochloride

> <ctcr_id>
618

> <supplier_cmpd_id>
T0317

> <smiles>
[H+].[Cl-].COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1

> <pd_targets>
{SIGMAR1,ERG2,EBP,CYP2D6,LMNA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein",Isomerase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Sigma receptors","Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Metabolism of lipids","Biological oxidations",Mitotic,"SARS-CoV Infections","Metabolism of steroids","Phase I - Functionalization of compounds","
M Phase","Potential therapeutics for SARS","Cholesterol biosynthesis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Cholesterol biosynthesis via desmosterol",Xenobio
tics,"Mitotic Anaphase","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor antagonist","calcium channel blocker"}

> <synonyms>
{"1-(3-(2,4,6-Trimethoxybenzoyl)propyl)pyrrolidinium chloride","1(3(2,4,6Trimethoxybenzoyl)propyl)pyrrolidinium chloride","1 (3 (2,4,6 Trimethoxybenzoyl)propyl)pyrrolidinium chloride","Botamiral (TN)"
,ACMC-20ap06,ACMC20ap06,ACMC,SAM001246680,Prestw-426,CPD000058803,"Buflomedil hydrochloride"}

> <pdid>
PD013131

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{37170,6420013}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    2.5912   -7.5086    0.0000 C   0  0
    2.5917   -6.0086    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
   11.5797   -4.8917    0.0000 O   0  0
   11.5797   -6.3917    0.0000 C   0  0
   10.2805   -7.1413    0.0000 O   0  0
   12.8797   -7.1417    0.0000 C   0  0
   14.1797   -6.3917    0.0000 C   0  0
   15.4783   -7.1425    0.0000 O   0  0
   14.1812   -4.8909    0.0000 C   0  0
   15.4811   -4.1409    0.0000 C   0  0
   16.7797   -4.8917    0.0000 O   0  0
   15.4826   -2.6409    0.0000 O   0  0
   14.1809   -7.9217    0.0000 C   0  0
   12.8822   -8.6723    0.0000 O   0  0
   15.4801   -8.6714    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17015

> <plate>
PLATE 002

> <well>
H19

> <supplier_cmpd_name>
Alverine citrate

> <ctcr_id>
4808

> <supplier_cmpd_id>
T0428

> <smiles>
CCN(CCCc1ccccc1)CCCc2ccccc2.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ALVERINE CITRATE",5560-59-8,5560598,"Alverine (citrate)",Antispasmin,Spacolin,"ALVERINE CITRATE SALT","Gamatran citrate","NSC 35459","NCI 85x",UNII-9JFB58YK1E,UNII9JFB58YK1E,9JFB58YK1E,MLS000069524,
"5560-59-8 (citrate)","5560598 (citrate)",CHEBI:53785,N-Ethyl-3,NEthyl3,3'-dipheny,3'dipheny,T0428,1500109,Prestw-174,"Alverine citrate","Alverine citrate salt"}

> <pdid>

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{21718}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 Cl  0  0
    6.3056   -1.8963    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
  8 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17016

> <plate>
PLATE 002

> <well>
H20

> <supplier_cmpd_name>
Clonidine hydrochloride

> <ctcr_id>
11033

> <supplier_cmpd_id>
T1247

> <smiles>
c1(NC2=NCCN2)c(cccc1Cl)Cl.Cl

> <pd_targets>
{LMNA,ADRA2A,BLM,NPSR1,ADRA2B,ADRA2C,NISCH,ADRA1A,HIF1A,ADRA1B,ADRA1D,HTR7,MAOB,MAOA,IMPA1,CYP2C9,CHRM1,ADRB1,DRD2,SLC6A2,HCN1,SLC22A1,KMT2A,MEN1,CYP2D6,HCN4,HCN2,CYP2C19,HTR1A,SLC22A3,SLC47A1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Other cytosolic protein","Transcription factor",Transporter,"Ion channel","Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreducta
se,Protease,Hydrolase,"Cytochrome P450","Electrochemical transporter","Voltage-gated ion channel",Reader,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cysteine protease
","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cyclic nucleotide-regulated channel",Bromodomain,"Monoamine receptor","Short peptide receptor (family A GPCR)","Cysteine protease CA 
clan","Cytochrome P450 family 2C","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2D","SLC47 family of multidrug and toxin e
xtrusion transporters","Adrenergic receptor","Neuropeptide receptor","Serotonin receptor","Cysteine protease C1A family","Cytochrome P450 2C9","Acetylcholine receptor","Dopamine receptor","Cytochrome 
P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Catecholamine turnover","Inositol phosphate turnover","Cytochrome P450","SLC superfamily of solute carriers","Voltage-gate
d ion channels",Adrenoceptors,"Neuropeptide S receptor","5-Hydroxytryptamine receptors","Inositol monophosphatase","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Dopam
ine receptors","SLC6 neurotransmitter transporter family","Cyclic nucleotide-regulated channels","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion 
transporters","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","DNA Repair",Disease,"Cellular responses to external stimuli",Metabolism,"Neuronal System","Transport of small molecules",Mitotic,"Signaling by GPCR","DNA Double-St
rand Break Repair","Infectious disease","Cellular responses to stress","Biological oxidations","Inositol phosphate metabolism","Disorders of transmembrane transporters","Potassium Channels","SLC-media
ted transmembrane transport","M Phase","GPCR ligand binding","Homology Directed Repair","Leishmania infection","Cellular response to hypoxia","Phase I - Functionalization of compounds","Synthesis of I
P2",IP,"and Ins in the cytosol","SLC transporter disorders","HCN channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Class A/1 (Rho
dopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Amine Oxidase reactions","Cytochrome P450 - arranged by substrate type","Defective SLC6A2 causes orthostatic intolerance (OI)","Organic cation/anion/zwitterion transport","Mitotic 
Anaphase","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated
 to aldehydes by MAOA and MAOB",Xenobiotics,"Organic cation transport","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory
 cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Dopamine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homolo
gous DNA pairing and strand exchange"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"CLONIDINE HYDROCHLORIDE",4205-91-8,4205918,"Clonidine HCl","2-(2,6-Dichloroanilino)-2-imidazoline hydrochloride","2(2,6Dichloroanilino)2imidazoline hydrochloride",Kapvay,"N-(2,6-dichlorophenyl)-4,5-
dihydro-1H-imidazol-2-amine hydrochloride","N(2,6dichlorophenyl)4,5dihydro1Himidazol2amine hydrochloride",Catapresan,ST-155,ST155,"clonidine (hydrochloride)",T1247,"Clonidine hydrochloride"}

> <pdid>
PD009910

> <targets>
{"¦Á2-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{20179}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   11.4915   -1.5060    0.0000 H   0  3
    8.9915   -1.5060    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5030    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17017

> <plate>
PLATE 002

> <well>
H21

> <supplier_cmpd_name>
Fluoxetine hydrochloride

> <ctcr_id>
5037

> <supplier_cmpd_id>
T0450L

> <smiles>
[H+].[Cl-].CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <pd_targets>
{SLC6A4,ACHE,HTT,CYP2C19,ADRA1A,ADRA1B,ADRA1D,SLC6A3,ALB,HRH3,SLC6A2,HTR1A,HTR1B,HTR1D,HTR1F,KCNH2,KCNJ6,HTR2C,SLC29A4,NET,LMNA,SIGMAR1,HTR2B,ADRA2A,ADRA2B,ADRA2C,HTR2A,KCNC1,HTR6,KMT2A,MEN1,FTL,PMP22
,HPGD,GMNN,CYP3A4,CHRM5,KCNK2,MTOR,CHRM3,CACNA1C,CYP2D6,CHRM1,ANO1,CHRNA2,CHRNA3,CHRNB4,APEX1,AMPC,ALDH1A1,KDM4E,LEF,RORC,TP53,TSHR,CYP2C9,CYP1A2,NFKB1,ALOX15,THPO,HRH1,MAPK1,ARRB2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Enzyme,"Unclassified protein","Membrane receptor","Secreted protein","Ion ch
annel","Other nuclear protein","Epigenetic regulator",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Reader,Kinase,"Other ion channel","Ligand-gated ion 
channel","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Voltage-gated calcium channel","Chloride cha
nnel","Nicotinic acetylcholine receptor","Cytochrome P450 family 2C","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","SLC28 and SLC29 families of nucleos
ide transporters","Cytochrome P450 family 3A","Two-pore domain potassium channel","Atypical protein kinase group","Cytochrome P450 family 2D","Calcium-activated chloride channel","Nicotinic acetylchol
ine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit","Cytochrome P450 2C19","Adrenergic receptor","Histamine receptor","Serotonin receptor","SLC29 Facilitative nucleoside transp
orter family","Cytochrome P450 3A4","Acetylcholine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor","Other cytosoli
c protein",Oxidoreductase,Eraser,Protease,"Nuclear receptor","Lysine demethylase","Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 1
","Jumonji domain-containing","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Metallo protea
se M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,Receptors,"Ion channels","Other protein targets","Acetylcholine 
turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Other ion channels","Ligand-gated ion channels","
CYP2 family: drug metabolising subset","Histamine receptors","Potassium channels","5-Hydroxytryptamine receptors","SLC28 and SLC29 families of nucleoside transporters","Prostaglandin synthases","CYP3 
family",Adrenoceptors,"Acetylcholine receptors (muscarinic)",Atypical,"Voltage-gated calcium channels","Chloride channels","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Inwar
dly rectifying potassium channels","SLC29 family","Two P domain potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Calcium activated chloride channel","FRAP subfamily
","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP1 family",Lipoxygenases,"CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft",Metabolism,"Gene expression (Transcription)",Disease,"Signal Trans
duction","Muscle contraction","Transport of small molecules","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxid
ations","Disorders of transmembrane transporters","Signaling by GPCR","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Infectious disease","Potassium Channels","Membrane Traffickin
g","Nervous system development","Ion channel transport","Phospholipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","SLC transporter disorders","Metabolism of 
steroids","GPCR ligand binding","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Transport of vitamins",nucleosides,"and related molecules","M Phase"
,"SARS-CoV Infections","Voltage gated Potassium channels","Leishmania infection","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of
 specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Tandem pore domain potassium channels","Axon guidance","Stimuli-sensing channels","Glycerophospholipid biosynthesis"
,"Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Bile acid and bile salt metabolism","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","G1/S Transition"
,"TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Acetylcholine binding and downstream events","Synthesis of PC","Regulation of MEC
P2 expression and activity",Xenobiotics,"Recycling of bile acids and salts","Amine ligand-binding receptors","GABA B receptor activation","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","Biosynthesis of maresins","Regulation of TP53 Activity","NCAM1 interactions","Postsynaptic n
icotinic acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Activation of GABAB receptors","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nico
tinic acetylcholine receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","DNA Repair","Im
mune System",Hemostasis,"Base Excision Repair","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Innate Immune System","Resolution of Ab
asic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Toll-like Receptor Cascades","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage 
checkpoint","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response 
and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Autodegradation of the
 E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1,HTR2B,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"FLUOXETINE HYDROCHLORIDE",56296-78-7,56296787,"Fluoxetine Hcl",Prozac,59333-67-4,59333674,Sarafem,"Fluoxetine (hydrochloride)",Fluoxeren,Adofen,Fluctin,Lovan,Fluctine,Fluoxac,Fludac,Fluxil,Fontex,"L
Y 110140",LY-110140,LY110140,MFCD00214288,Reconcile,Self,T0450,T0450L,S1333,SAM002589965,1504173,Prestw-511,Fluoxetine,"Fluoxetine hydrochloride","Fluoxetine HCl",CPD000058452,FLUOXETINE}

> <pdid>
PD004343

> <targets>
{"5-HT Receptor"}

> <classes>
{antidepressant,"Neuronal Signaling"}

> <pubchem_cids>
{62857,657320,11824156}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
   10.3966    0.0161    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 11  1  0
 22 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17018

> <plate>
PLATE 002

> <well>
H22

> <supplier_cmpd_name>
Nadolol

> <ctcr_id>
2346

> <supplier_cmpd_id>
T1203

> <smiles>
CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12

> <pd_targets>
{ADRB3,RECQL,ADRB2,ADRB1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{GTPL554,KBioGR_000765,KBioGR000765,KBioGR-000765,"KBioGR 000765",nadolol,42200-33-9,42200339,Corgard,Solgol,SQ-11725,SQ11725,CHEMBL649,MLS000028580,SMR000058975,DSSTox_CID_3342,DSSToxCID3342,DSSTox-C
ID-3342,"DSSTox CID 3342",DSSTox_RID_76983,DSSToxRID76983,DSSTox-RID-76983,"DSSTox RID 76983",DSSTox_GSID_23342,DSSToxGSID23342,DSSTox-GSID-23342,"DSSTox GSID 23342",SR-01000000251,SR01000000251,NCGC0
0016851-01,NCGC0001685101,Prestwick_108,Prestwick108,Prestwick-108,"Prestwick 108","Nadolol (EP)","Nadolol (HSDB)","Nadolol (INN",T1203,SAM002264627,1503260,Prestw-818,Nadolol,CPD000058975,NADOLOL}

> <pdid>
PD001017

> <targets>
{}

> <classes>
{"betaadrenergic blocker"}

> <pubchem_cids>
{39147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.9068   -0.7607    0.0000 C   0  0
    2.6046   -1.5052    0.0000 O   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -2.5693    1.4977    0.0000 N   0  0
   -1.2759    0.7365    0.0000 C   0  0
   -1.2888   -0.7634    0.0000 O   0  0
    0.0306    1.4752    0.0000 C   0  0
    1.3233    0.7144    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -5.2096   -5.9864    0.0000 C   0  0
   -5.2157   -7.4863    0.0000 F   0  0
   -6.5058   -5.2315    0.0000 F   0  0
   -6.5115   -6.7312    0.0000 F   0  0
    5.1874   -6.0137    0.0000 N   0  0
    6.4899   -5.2696    0.0000 C   0  0
    7.7856   -6.0253    0.0000 C   0  0
    7.7789   -7.5253    0.0000 N   0  0
    6.4766   -8.2695    0.0000 C   0  0
    5.1809   -7.5138    0.0000 C   0  0
    9.0738   -8.2841    0.0000 C   0  0
    9.0650   -9.7841    0.0000 O   0  0
   10.3774   -7.5422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 20 26  2  0
 26 16  1  0
 14 27  2  0
 27 10  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 35 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17019

> <plate>
PLATE 002

> <well>
I3

> <supplier_cmpd_name>
Rociletinib

> <ctcr_id>
5014

> <supplier_cmpd_id>
T2369

> <smiles>
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(=O)C

> <pd_targets>
{EGFR,ALK,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","PIP3 activates AKT signaling","G alpha (q) signalling events","Negative regulati
on of the PI3K/AKT network","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{NX41,Rociletinib,1374640-70-6,1374640706,CO-1686,CO1686,AVL-301,AVL301,CNX-419,CNX419,"CO-1686 (AVL-301)","CO1686 (AVL301)",UNII-72AH61702G,UNII72AH61702G,"Rociletinib (CO-1686, AVL-301)","Rociletini
b (CO1686, AVL301)",72AH61702G,CS-1631,CS1631,"Rociletinib (USAN:INN)","CO 1686",Tube721,"Rociletinib (USAN/INN)","Rociletinib; CO-1686","Rociletinib; CO1686",T2369,S7284}

> <pdid>
PD010366

> <targets>
{EGFR}

> <classes>
{Protein Tyrosine Kinase,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57335384}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    7.7546  -15.0257    0.0000 Cl  0  0
    6.4594  -14.2692    0.0000 C   0  0
    5.1566  -15.0126    0.0000 C   0  0
    3.8613  -14.2561    0.0000 C   0  0
    3.8689  -12.7561    0.0000 C   0  0
    5.1717  -12.0125    0.0000 C   0  0
    5.1769  -10.5118    0.0000 N   0  0
    6.4785   -9.7663    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    6.4669  -12.7692    0.0000 C   0  0
    7.7698  -12.0258    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
 26 16  1  0
 10 27  1  0
 27 28  1  0
 28  7  1  0
  6 29  2  0
 29  2  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17020

> <plate>
PLATE 002

> <well>
I4

> <supplier_cmpd_name>
Aripiprazole

> <ctcr_id>
4649

> <supplier_cmpd_id>
T1566

> <smiles>
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl

> <pd_targets>
{RORC,HTR3A,DRD4,HTR1A,HTR2C,KCNH2,HRH1,HTR2A,ADRA2A,ADRA2B,HTR1D,DRD3,ADRB1,GSC2,ADRA1A,HTR7,DRD2,HTR2B,SLC6A3,H1-0,HTR1B,GAA,HTR6,MAPT,ADRA2C,ADRA1B,ADRA1D,DRD5,ADRB2,CHRM1,SLC6A4,CHRM5,KMT2A,MEN1,N
PSR1,HTR5A,CHRM4,GRIN1,CHRM2,SLC6A2,CHRM3,HRH3,PRKCG,HTR1E,ABCB1,HTR3B,HTR3C,HTR3D,HTR3E}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,Transporter,"Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Nuclear receptor","Ligand-gated ion channel","Fam
ily A G protein-coupled receptor","Voltage-gated ion channel",Transferase,"Electrochemical transporter",Hydrolase,Reader,Kinase,"Primary active transporter","Nuclear hormone receptor subfamily 1","5HT
3 receptor","Small molecule receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers",Bromodomain,"Peptide receptor (family A GPCR)","Ionotropic glutamate receptor","Protein 
Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Voltage-gated potassium channel","SLC06 neurotransmitter transporter family","Short peptide receptor
 (family A GPCR)","NMDA receptor","AGC protein kinase group","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Dopamine receptor","Serotonin receptor","Histamine receptor","Adr
energic receptor","Acetylcholine receptor","Neuropeptide receptor","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,Enzymes,"Nuclear hormone receptors","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","
3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","5-HT<sub>3</sub> receptors","Dopamine receptors","5-Hydroxytryptamine recept
ors","Potassium channels","Histamine receptors",Adrenoceptors,"SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","Ionotropic glutamate receptor
s","AGC: Containing PKA",PKG,"PKC families","ABCB subfamily","Voltage-gated potassium channels","Monoamine transporter subfamily","Protein kinase C (PKC) family","Alpha subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Signal Transduction","Muscle contraction",Disease,"Cellular responses to external stimuli",Metabolism,"RNA Polymerase II Transcription","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Cardiac conduction","Infectious disease","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of metabolism","Abacavir 
transport and metabolism","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Phase 3 - rapid repolarisation","Leishmania infection
","SLC transporter disorders","Cellular Senescence","Diseases of carbohydrate metabolism","Neurotransmitter clearance","Abacavir transmembrane transport","Transcriptional regulation by RUNX3","Class A
/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Glycogen sto
rage diseases","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Glutamate binding","activati
on of AMPA receptors and synaptic plasticity","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Trafficking of AMPA receptors","Dopamine receptors","
Serotonin receptors","Histamine receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CREB1
 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Trafficking of GluR2-containing AMPA receptors","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR2A,HTR2C,HTR3A,HTR6,HTR7}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW122,Aripiprazole,"7-(4-(-4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril","7(4(4(2,3dichlorophenyl)1piperazinyl)butoxy)3,4dihydrocarbostyril","7-(4-(4-(2,3-dichlorophenyl)-1-
piperazinyl)butoxy)-3, 4-dihydrocarbostyril","7(4(4(2,3dichlorophenyl)1piperazinyl)butoxy)3, 4dihydrocarbostyril",1026778-41-5,1026778415,24-29-3,24293,129722-12-9,129722129,Abilify,Abilitat,"Abilify 
Discmelt",OPC-145,OPC145,T1566,S1975,SAM001246750,1505851,Prestw-1229,CPD000466383,ARIPIPRAZOLE}

> <pdid>
PD000697

> <targets>
{"5-HT Receptor"}

> <classes>
{antipsychotic,"5HT2A antagonist","Neuronal Signaling"}

> <pubchem_cids>
{60795}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    3.9068   -0.7607    0.0000 C   0  0
    2.6046   -1.5052    0.0000 O   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    5.1860   -6.0165    0.0000 N   0  0
    5.1795   -7.5173    0.0000 C   0  0
    6.2338   -8.5330    0.0000 C   0  0
    5.1664   -9.5869    0.0000 N   0  0
    5.1537  -11.0815    0.0000 C   0  0
    3.8482  -11.8218    0.0000 C   0  0
    3.8355  -13.3217    0.0000 F   0  0
    4.1125   -8.5195    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -2.5693    1.4977    0.0000 N   0  0
   -1.2759    0.7365    0.0000 C   0  0
   -1.2888   -0.7634    0.0000 O   0  0
    0.0306    1.4752    0.0000 C   0  0
    1.3233    0.7144    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -5.2096   -5.9864    0.0000 C   0  0
   -5.2157   -7.4863    0.0000 F   0  0
   -6.5058   -5.2315    0.0000 F   0  0
   -6.5115   -6.7312    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13  7  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 28 34  2  0
 34 24  1  0
 22 35  2  0
 35 18  1  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17021

> <plate>
PLATE 002

> <well>
I5

> <supplier_cmpd_name>
CNX-2006

> <ctcr_id>
3408

> <supplier_cmpd_id>
T6008

> <smiles>
COc1cc(NC2CN(CCF)C2)ccc1Nc3ncc(c(Nc4cccc(NC(=O)C=C)c4)n3)C(F)(F)F

> <pd_targets>
{EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{NX200,CNX-2006,CNX2006,1375465-09-0,1375465090,cnx2006,SCHEMBL7606842,CHEMBL3985592,C26H27F4N7O2,BDBM238270,HMS3653K17,AOB87152,BCP08863,EX-A1048,EXA1048,2332AH,MFCD26142654,s7206,AKOS027422744,ZINC1
02241092,CCG-269980,CCG269980,SB19367,NCGC00386271-01,NCGC0038627101,NCGC00386271-03,NCGC0038627103,AC-32831,AC32831,DA-45527,DA45527,HY,T6008,S7206}

> <pdid>
PD010393

> <targets>
{EGFR}

> <classes>
{}

> <pubchem_cids>
{56968072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
   15.3985   -1.1176    0.0000 Cl  0  5
    5.1919    1.5058    0.0000 C   0  0
    6.4933    0.7599    0.0000 N   0  0
    7.7897    1.5144    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
   12.8985   -1.1176    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17022

> <plate>
PLATE 002

> <well>
I6

> <supplier_cmpd_name>
Dapoxetine HCl

> <ctcr_id>
7575

> <supplier_cmpd_id>
T6461

> <smiles>
[Cl-].CN(C)[C@@H](CCOc1cccc2ccccc12)c3ccccc3.[H+]

> <pd_targets>
{SLC6A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft"}

> <broad_targets>
{HTR1A,HTR1B,HTR2C,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"Dapoxetine hydrochloride",129938-20-1,129938201,"129938 20 1","Dapoxetine HCl",Priligy,UNII-U4OHT63MRI,UNIIU4OHT63MRI,"UNII U4OHT63MRI","Dapoxetine (hydrochloride)",U4OHT63MRI,"(+)-Dapoxetine hydroc
hloride","(+)Dapoxetine hydrochloride",S1869,"Dapoxetine HCl"}

> <pdid>
PD008691

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{67108443,71352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -0.0048    7.5073    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8609    0.0000 C   0  0  2  0  0  0
   -6.1085    5.9852    0.0000 C   0  0
   -8.5723    5.1594    0.0000 C   0  0
   -9.0502    6.5821    0.0000 C   0  0
  -10.5211    6.8805    0.0000 C   0  0
  -10.9989    8.3032    0.0000 C   0  0
  -12.4690    8.6015    0.0000 C   0  0
  -10.0060    9.4275    0.0000 C   0  0
   -7.5784    6.2831    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 35 53  1  1
 34 54  1  6
 27 55  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17023

> <plate>
PLATE 002

> <well>
I7

> <supplier_cmpd_name>
Ginsenoside Rg3

> <ctcr_id>
11535

> <supplier_cmpd_id>
T3402

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O)C)C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{C20778,197G605,"Ginsenoside Rg3",14197-60-5,14197605,"(20S)-ginsenoside Rg3","(20S)ginsenoside Rg3",(20S)-Propanaxadiol,(20S)Propanaxadiol,20S-propanaxadiol,20Spropanaxadiol,"20(S)-Ginsenoside Rg3","
20(S)Ginsenoside Rg3",20(S)-Propanaxidiol,20(S)Propanaxidiol,UNII-227D367Y57,UNII227D367Y57,CHEMBL398412,CHEBI:67991,MFCD06410950,227D367Y57,20(S)-Ginsenoside-Rg3,20(S)GinsenosideRg3,T3402,T3812,20(R)
-Propanaxadiol}

> <pdid>
PD011952

> <targets>
{EGFR,Amyloid-²,COX,Endogenous Metabolite,NF-ºB,Potassium Channel,Sodium Channel}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{9918693}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.5973   -3.3752    0.0000 H   0  3
    5.0973   -3.3752    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
   -2.5901   -6.0004    0.0000 C   0  0
   -2.5900   -7.5004    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 N   0  0
    1.3070   -5.2503    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 16 26  1  0
 26  8  1  0
 26 27  2  0
 27  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17024

> <plate>
PLATE 002

> <well>
I8

> <supplier_cmpd_name>
Thioridazine hydrochloride

> <ctcr_id>
103

> <supplier_cmpd_id>
T0365

> <smiles>
[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <pd_targets>
{GMNN,ALDH1A1,STAT6,MAPT,LMNA,KMT2A,PIM1,MEN1,NPSR1,CYP3A4,RORC,KDM4E,PMP22,NFO,FFP,MAPK1,TP53,RAD52,ADRA1A,HTR2A,DRD5,HTR7,DRD2,PDR5,KCNH2,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTT,ALB,CHRM2,SCN1A,SCN2A
,SCN3A,CHRM5,HTR2C,DRD4,REP,CHRM4,CACNA1C,HRH1,CHRM1,DRD3,HTR6,KCNJ6,HTR1A,CHRM3,HTR2B,ABCB11,HTR1B,HTR1D,HTR1F,SIGMAR1,DRD1,PSMA6,EGFR,CYP2C19,SLC6A3,HRH2,OPRK1,SLC6A2,CYP1A2,CYP2D6,SLC6A4,SCN5A,MTOR
,FYN,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel","Secreted protein",Oxidored
uctase,Reader,Kinase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Eraser,Hydrolase,Transferase,"Voltage-gated ion channel","Primary active transporter","Electrochemical t
ransporter",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Small molecule receptor (family A GP
CR)","Potassium channels","Voltage-gated sodium channel","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 
1","CAMK protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase grou
p","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","ABCB subfamily","TK protein kinase group","Cytochrome P450 family 2C","SLC06 neurotransmitter transpo
rter family","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Atypical protein kinase group","CAMK protein kinase PIM family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone rec
eptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Adrenergic receptor","Dopamine receptor","Serotonin receptor","Acetylcholine receptor","Histamine receptor","Tyrosine protein kin
ase EGFR family","Cytochrome P450 2C19","Opioid receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kinase ER
K1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels",Transporters,"Transcription factors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Nuc
lear hormone receptors","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","Sigma receptors","Catalytic receptors","SLC superfamily of solute carriers","ST
AT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","CAMK: Calcium/calmodulin-dependent protein kinases","Neuropeptide S receptor","CYP3 family","1F. Retinoic acid-related orphans",
"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Acetylcholine receptors (musca
rinic)","Viral protein targets","Voltage-gated calcium channels","Histamine receptors","ABCB subfamily","Receptor kinases","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter fa
mily","Opioid receptors","CYP1 family","Voltage-gated sodium channels",Atypical,"PIM family","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Coronavirus (CoV) pro
teins","Inwardly rectifying potassium channels","TK: Tyrosine kinase","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","Receptor tyrosi
ne kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)",Disease,"Developmental Biology","DNA Repair","Signal Transduction","Muscle contraction",Mitotic,"Biological
 oxidations","Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Infect
ious disease","Metabolism of lipids","Nervous system development","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transpo
rters","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Neurotransmitter receptors and postsynaptic signal transmission
","M Phase","Generic Transcription Pathway","FLT3 signaling in disease","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","Metabolism of steroids","SARS-CoV Inf
ections","Axon guidance","Regulation of mitotic cell cycle","GPCR downstream signalling","SLC transporter disorders","Neurotransmitter clearance","HIV Infection","G1/S Transition","Ethanol oxidation",
"STING mediated induction of host immune responses","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by FLT3 ITD
 and TKD mutants","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damag
e checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Bile acid and bile salt metabo
lism","SARS-CoV-2 Infection","NCAM signaling for neurite out-growth","GABA receptor activation","Potential therapeutics for SARS","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signa
lling events","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearan
ce from the synaptic cleft","L1CAM interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Activation of the pre-replicative complex","STAT6-mediated induction of chemok
ines","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","STAT5 activation downstream of FLT3 ITD mutants
","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53
-Dependent G1 DNA Damage Response","HDR through Single Strand Annealing (SSA)","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","Recycling of bile acids and salts","SARS-
CoV-2 Genome Replication and Transcription","NCAM1 interactions","GABA B receptor activation","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mito
tic proteins","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"MECP2 regulates neuronal receptors and channels","Interaction between L1 and Ankyrins","Regulation of TP53 Activity","The 
role of Nef in HIV-1 replication and disease pathogenesis","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","MAP kinase activation","Stabilization of p53",Adrenoceptors,"Serotonin receptors","Dopamine receptors","Muscarinic acetylcholine receptors","Replication of the SARS-CoV-
2 genome","Histamine receptors","Activation of GABAB receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","EGFR Tran
sactivation by Gastrin","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Initiation 
of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gam
ma subunits","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated
 degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW7,"Thioridazine hydrochloride",130-61-0,130610,"Thioridazine Hcl","Sonapax hydrochloride","Thioridazine chloride","Mellaril hydrochloride",Thioridazine.HCl,Aldazine,"USAF SZ-B","USAF SZB","USAF 
SZ-3","USAF SZ3","Thioridazine (hydrochloride)","Thioridazine-d3 Hydrochloride","Thioridazined3 Hydrochloride",ML,T0365,SAM002564240,1500575,Prestw-78,CPD000058380,"THIORIDAZINE HYDROCHLORIDE"}

> <pdid>
PD009853

> <targets>
{5-HT Receptor,Apoptosis,Autophagy,Bacterial,Dopamine Receptor}

> <classes>
{antipsychotic,Anti-infection,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{66062,657213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 N   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0342   -9.7812    0.0000 O   0  0
   -7.7283  -10.5207    0.0000 C   0  0
   -7.7126  -12.0206    0.0000 N   0  0
   -6.4058  -12.7571    0.0000 C   0  0
   -5.1147  -11.9937    0.0000 N   0  0
   -5.1302  -10.4938    0.0000 C   0  0
   -3.8399   -9.7272    0.0000 N   0  0
   -3.8576   -8.2265    0.0000 C   0  0
   -5.1656   -7.4923    0.0000 O   0  0
   -2.5673   -7.4600    0.0000 C   0  0
   -1.9094   -6.1998    0.0000 C   0  0
   -1.1461   -7.4910    0.0000 C   0  0
   -6.4370   -9.7573    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -3.9101    3.7471    0.0000 F   0  0
   -6.5079    3.7368    0.0000 F   0  0
   -5.2119    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  2  0
 31 20  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17025

> <plate>
PLATE 002

> <well>
I9

> <supplier_cmpd_name>
WS3

> <ctcr_id>
11525

> <supplier_cmpd_id>
T2055

> <smiles>
CN1CCN(Cc2c(cc(NC(=O)Nc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)C(F)(F)F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1421227-52-2,1421227522,WS3,"beta cell proliferation agonist WS3",C28H30F3N7O3,SCHEMBL21939208,AOB4292,SYN5043,BCP10968,EX-A2181,EXA2181,2804AH,MFCD26142950,s7441,AKOS026750330,ZINC207333873,CCG-2700
90,CCG270090,CS-3448,CS3448,NCGC00347958-01,NCGC0034795801,NCGC00347958-08,NCGC0034795808,AC-33127,AC33127,AK175593,AS-16409,AS16409,D,T2055}

> <pdid>
PD012848

> <targets>
{"ErbB3-Binding Protein-1 (EBP1)","I¦ÊB kinase"}

> <classes>
{Angiogenesis,NF-¦ªb,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72551586}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0  2  0  0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.6280   -6.0975    0.0000 N   0  0
    6.6207   -7.2089    0.0000 C   0  0
    5.2523   -6.5943    0.0000 N   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15  7  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17026

> <plate>
PLATE 002

> <well>
I10

> <supplier_cmpd_name>
Ramosetron

> <ctcr_id>
11392

> <supplier_cmpd_id>
T4562

> <smiles>
Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc12

> <pd_targets>
{HTR3A,HTR3B,HTR3C,HTR3D,HTR3E}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","5HT3 receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Ramosetron,132036-88-5,132036885,UNII-7ZRO0SC54Y,UNII7ZRO0SC54Y,"Ramosetron (INN)",7ZRO0SC54Y,CHEMBL1643895,"Nor-YM 060","NorYM 060",SCHEMBL16701,GTPL2301,DTXSID0043842,CHEBI:135156,ZINC5116719,8235A
H,BDBM50334454,AKOS015896003,DB09290,SB19072,R-146,R146,D08466,A806353,AR-270/43507766,AR270/43507766,T4562}

> <pdid>
PD009272

> <targets>
{5-HT3}

> <classes>
{Neuroscience}

> <pubchem_cids>
{108000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0342   -9.7812    0.0000 O   0  0
   -7.7283  -10.5207    0.0000 C   0  0
   -7.7126  -12.0206    0.0000 N   0  0
   -6.4058  -12.7571    0.0000 C   0  0
   -5.1147  -11.9937    0.0000 N   0  0
   -5.1302  -10.4938    0.0000 C   0  0
   -3.8399   -9.7272    0.0000 N   0  0
   -3.8576   -8.2265    0.0000 C   0  0
   -5.1656   -7.4923    0.0000 O   0  0
   -2.5673   -7.4600    0.0000 C   0  0
   -1.9094   -6.1998    0.0000 C   0  0
   -1.1461   -7.4910    0.0000 C   0  0
   -6.4370   -9.7573    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -3.9101    3.7471    0.0000 F   0  0
   -6.5079    3.7368    0.0000 F   0  0
   -5.2119    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  2  0
 31 20  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17027

> <plate>
PLATE 002

> <well>
I11

> <supplier_cmpd_name>
WS6

> <ctcr_id>
11526

> <supplier_cmpd_id>
T2106

> <smiles>
CN1CCN(Cc2c(cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)C(F)(F)F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1421227-53-3,1421227533,WS6,C29H31F3N6O3,CHEMBL3633033,SCHEMBL21939207,"WS-6;WS 6","WS6;WS 6",AOB4296,SYN5114,BCP10967,EX-A2182,EXA2182,2805AH,MFCD26793882,AKOS026750355,ZINC205669012,CCG-270085,CCG2
70085,CS-3447,CS3447,NCGC00384169-08,NCGC0038416908,AC-33128,AC33128,AK340963,AS-16478,AS16478,DA-45012,DA45012,HY-12461,HY12461,B4880,FT-0745267,FT0745267,T2106}

> <pdid>
PD012849

> <targets>
{ErbB3-Binding Protein-1 (EBP2),I¦ÊB kinase,Others}

> <classes>
{Angiogenesis,NF-¦ªb,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Others}

> <pubchem_cids>
{71566751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -0.3806    0.0000 O   0  0
   10.3023   -1.8806    0.0000 C   0  0
    9.0030   -2.6302    0.0000 O   0  0
   11.6023   -2.6306    0.0000 C   0  0
   12.9023   -1.8806    0.0000 C   0  0
   12.9037   -0.3798    0.0000 C   0  0
   11.6051    0.3710    0.0000 O   0  0
   14.2030    0.3698    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17028

> <plate>
PLATE 002

> <well>
I12

> <supplier_cmpd_name>
Pheniramine maleate

> <ctcr_id>
1184

> <supplier_cmpd_id>
T0370

> <smiles>
CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW5,"PHENIRAMINE MALEATE",132-20-7,132207,"Pheniramine maleate salt","Pheniramine (Maleate)",Trimetose,Daneral,CHEBI:31990,"N,N-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine maleate","N,Ndimeth
yl3phenyl3(pyridin2yl)propan1amine maleate",MFCD00079250,"132-20-7 (MALEATE)","132207 (MALEATE)",Avil-retard,Avilretard,"Pheniramine hydrogen ma",T0370,1500478,Prestw-59,"Pheniramine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{5282139,25150753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -3.5810   -8.6421    0.0000 C   0  0
   -3.9405   -7.1859    0.0000 O   0  0
   -2.8592   -6.1451    0.0000 C   0  0
   -3.2168   -4.6883    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -5.7433   -5.3019    0.0000 C   0  0
   -5.3927   -6.7604    0.0000 N   0  0
   -6.4805   -7.7932    0.0000 C   0  0
   -7.9189   -7.3675    0.0000 C   0  0
   -9.0070   -8.4000    0.0000 Cl  0  0
   -8.2674   -5.9137    0.0000 C   0  0
   -7.1816   -4.8762    0.0000 N   0  0
   -9.6703   -5.3807    0.0000 C   0  0
  -10.9256   -6.2019    0.0000 C   0  0
  -12.0945   -5.2619    0.0000 N   0  0
  -11.5617   -3.8605    0.0000 C   0  0
  -12.2472   -2.5263    0.0000 C   0  0
  -11.4344   -1.2656    0.0000 C   0  0
   -9.9362   -1.3390    0.0000 C   0  0
   -9.2508   -2.6732    0.0000 C   0  0
  -10.0635   -3.9340    0.0000 C   0  0
   -2.1338   -3.6503    0.0000 C   0  0
   -0.6934   -4.0692    0.0000 C   0  0
    0.3879   -3.0284    0.0000 N   0  0
    0.0282   -1.5713    0.0000 C   0  0
   -1.4128   -1.1550    0.0000 O   0  0
    1.1096   -0.5306    0.0000 C   0  0
    0.7501    0.9257    0.0000 C   0  0
   -0.3360   -5.5260    0.0000 C   0  0
   -1.4189   -6.5639    0.0000 C   0  0
    1.1043   -5.9480    0.0000 N   0  0
    2.1890   -4.9120    0.0000 C   0  0
    1.4598   -7.4061    0.0000 C   0  0
    2.9001   -7.8282    0.0000 C   0  0
    3.2557   -9.2863    0.0000 N   0  0
    4.6951   -9.7081    0.0000 C   0  0
    2.1710  -10.3223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 23 29  1  0
 29 30  2  0
 30  3  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17029

> <plate>
PLATE 002

> <well>
I13

> <supplier_cmpd_name>
Mutant EGFR inhibitor

> <ctcr_id>
11524

> <supplier_cmpd_id>
T2705

> <smiles>
COc1c(Nc2ncc(Cl)c(n2)c2c[nH]c3ccccc23)cc(NC(=O)C=C)c(c1)N(C)CCN(C)C

> <pd_targets>
{KCNH2,IGF1R,EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","TK protein kinase group","Tyrosine protein kinase InsR family","Tyrosi
ne protein kinase EGFR family"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Catalytic receptors","Potassium channels","Receptor kinases","Voltage-gated potassium channels","TK: Tyrosine kinase","Receptor tyrosine kinases
 (RTKs)","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Cardiac conduction","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Phase 3 - rapid repolarisation","Signaling by Type 1 Insulin-like Growth 
Factor 1 Receptor (IGF1R)","GPCR downstream signalling","IGF1R signaling cascade","G alpha (q) signalling events","IRS-related events triggered by IGF1R","Gastrin-CREB signalling pathway via PKC and M
APK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mutant EGFR inhibitor",1421373-62-7,1421373627,MDK3627,CHEMBL3353408,"utant EGFR inhibitor",SCHEMBL14663463,ABM-3627,ABM3627,BCP23941,EX-A2254,EXA2254,BDBM50029664,AKOS026750607,ZINC147068258,NCGC00
378578-01,NCGC0037857801,HY-13984,HY13984,"MDK3627; MDK 3627; MDK-3627","MDK3627; MDK 3627; MDK3627",T2705}

> <pdid>
PD056166

> <targets>
{"EGFR (mutant)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{78357783}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   11.2236    1.4147    0.0000 C   0  0
   10.3140    0.2220    0.0000 C   0  0
    8.8253    0.4124    0.0000 N   0  0
    7.9141   -0.7791    0.0000 C   0  0
    6.4266   -0.5856    0.0000 C   0  0
    5.8502    0.7993    0.0000 N   0  0
    6.7616    1.9908    0.0000 C   0  0
    8.2491    1.7973    0.0000 C   0  0
    4.3623    0.9952    0.0000 C   0  0
    3.4492   -0.1949    0.0000 N   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011    2.5768    0.0000 C   0  0
    3.7883    2.3810    0.0000 C   0  0
    1.7274    3.9635    0.0000 C   0  0
    0.2405    4.1619    0.0000 C   0  0
   -0.3312    5.5487    0.0000 C   0  0
    0.5840    6.7372    0.0000 C   0  0
    0.0123    8.1240    0.0000 F   0  0
    2.0708    6.5389    0.0000 C   0  0
    2.6425    5.1521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 12 19  1  0
 19 20  2  0
 20  9  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17030

> <plate>
PLATE 002

> <well>
I14

> <supplier_cmpd_name>
Blonanserin

> <ctcr_id>
11022

> <supplier_cmpd_id>
T1180

> <smiles>
CCN1CCN(CC1)c1nc2c(CCCCCC2)c(c1)c1ccc(F)cc1

> <pd_targets>
{DRD2,HTR2A,ADRA1A,HRH1,CHRM2,SIGMAR1,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors","Acetylcholine receptors (mu
scarinic)"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","SARS-CoV Infections","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite g
rowth and survival","Potential therapeutics for SARS","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"Histamine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Blonanserin,132810-10-7,132810107,Lonasen,AD-5423,AD5423,"AD 5423",UNII-AQ316B4F8C,UNIIAQ316B4F8C,"Blonanserin (Lonasen)",AQ316B4F8C,CHEMBL178803,"132810-10-7 (free base)","132810107 (free base)","Bl
onanserin (INN)",NCGC00183858-01,NCGC0018385801,1346599-86-7,1346599867,"Blonanserin (JAN/INN)",Blonanserin-d5,Blonanserind5,C23H30FN3,Blona,T1180}

> <pdid>
PD008998

> <targets>
{5-HT2,D2,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{125564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -8.9814   -2.9992    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -14.0594   -9.6208    0.0000 C   0  0
  -13.3230   -7.1295    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 28  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17031

> <plate>
PLATE 002

> <well>
I15

> <supplier_cmpd_name>
Osimertinib

> <ctcr_id>
8367

> <supplier_cmpd_id>
T2490

> <smiles>
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34

> <pd_targets>
{EGFR,INSR,KCNH2,GSC2,CTSC,ERBB2,ERBB3,ERBB4,REP,ALK,EML4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Transferase,Protease,"Protein Kinase","Potassium channels","Cysteine protease","TK protein kinase group","Voltage-gated potassium channel","Cys
teine protease CA clan","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase InsR family","Cysteine protease C1A family","TKL protein kinase STKR family","TKL prot
ein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","Voltage-gated ion channels","Peptidases and proteinases","Anti-infective targets","Receptor kinases","Potassium channel
s","CA: Cysteine (C) Peptidases","Viral protein targets","TK: Tyrosine kinase","Voltage-gated potassium channels","C1: Papain","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Metabolism of proteins",Disease,"Signaling by GPCR","Intracellular signaling by second messengers","Cardiac conduction","Post-translational protein modific
ation","Infectious disease","GPCR downstream signalling","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Asparagine N-linked glycosylation","SARS-CoV Infections","G alpha (q) signalli
ng events","Negative regulation of the PI3K/AKT network","Transport to the Golgi and subsequent modification","SARS-CoV-2 Infection","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","ER to Golgi Anterograde Transport","SARS-CoV-2 Genome Replication and Transcription","EGFR Transactivation by Gastrin","Cargo concentration in the ER","Replication of
 the SARS-CoV-2 genome"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD-9291,AZD9291,1421373-65-0,1421373650,Mereletinib,"AZD 9291",Tagrisso,UNII-3C06JJ0Z2O,UNII3C06JJ0Z2O,"Osimertinib free base",3C06JJ0Z2O,"1421373-65-0 (free base)","1421373650 (free base)","Merelet
inib (INN)","Osimertinib (USAN)",osimertinibum,Tube720,"Osimertinib; AZD 9291",Osimertinib;,T3634,T2490,779217,"Osimertinib mesylate",Osimertinib}

> <pdid>
PD009249

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.0987   -1.8753    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3065   -5.2494    0.0000 O   0  0
   -1.2655   -2.2703    0.0000 C   0  0
   -2.5633   -1.5182    0.0000 C   0  0
   -3.8635   -2.2662    0.0000 N   0  0
   -5.1636   -1.5164    0.0000 C   0  0
   -6.4635   -2.2666    0.0000 C   0  0
   -7.7640   -1.5191    0.0000 C   0  0
   -9.0617   -2.2716    0.0000 C   0  0
   -9.0588   -3.7715    0.0000 C   0  0
   -7.7584   -4.5191    0.0000 C   0  0
   -6.4608   -3.7667    0.0000 C   0  0
   -3.8659   -3.7662    0.0000 C   0  0
   -2.5680   -4.5182    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17032

> <plate>
PLATE 002

> <well>
I16

> <supplier_cmpd_name>
YL0919

> <ctcr_id>
12047

> <supplier_cmpd_id>
T3648

> <smiles>
Cl.O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{1339058-04-6,1339058046,YL0919,YL-0919,"YL 0919","1-(1-Benzyl-4-hydroxy-piperidin-4-ylmethyl)-1H-pyridin-2-one Hydrochloride","1(1Benzyl4hydroxypiperidin4ylmethyl)1Hpyridin2one Hydrochloride",1-((1-b
enzyl-4-hydroxypiperidin-4-yl)methyl)pyridin-2-one,1((1benzyl4hydroxypiperidin4yl)methyl)pyridin2one,SCHEMBL22345170,BCP19300,EX-A2466,EXA2466,CS-5980,CS5980,AK685589,BS-15224,BS15224,HY-100769,HY1007
69,A1633,T3648}

> <pdid>
PD056856

> <targets>
{5-HT,5-HT1A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{122412736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -8.9814   -2.9992    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -14.0594   -9.6208    0.0000 C   0  0
  -13.3230   -7.1295    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 28  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17033

> <plate>
PLATE 002

> <well>
I17

> <supplier_cmpd_name>
Osimertinib mesylate

> <ctcr_id>
8367

> <supplier_cmpd_id>
T3634

> <smiles>
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34

> <pd_targets>
{EGFR,INSR,KCNH2,GSC2,CTSC,ERBB2,ERBB3,ERBB4,REP,ALK,EML4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Transferase,Protease,"Protein Kinase","Potassium channels","Cysteine protease","TK protein kinase group","Voltage-gated potassium channel","Cys
teine protease CA clan","TKL protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase InsR family","Cysteine protease C1A family","TKL protein kinase STKR family","TKL prot
ein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","Voltage-gated ion channels","Peptidases and proteinases","Anti-infective targets","Receptor kinases","Potassium channel
s","CA: Cysteine (C) Peptidases","Viral protein targets","TK: Tyrosine kinase","Voltage-gated potassium channels","C1: Papain","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Metabolism of proteins",Disease,"Signaling by GPCR","Intracellular signaling by second messengers","Cardiac conduction","Post-translational protein modific
ation","Infectious disease","GPCR downstream signalling","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Asparagine N-linked glycosylation","SARS-CoV Infections","G alpha (q) signalli
ng events","Negative regulation of the PI3K/AKT network","Transport to the Golgi and subsequent modification","SARS-CoV-2 Infection","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","ER to Golgi Anterograde Transport","SARS-CoV-2 Genome Replication and Transcription","EGFR Transactivation by Gastrin","Cargo concentration in the ER","Replication of
 the SARS-CoV-2 genome"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD-9291,AZD9291,1421373-65-0,1421373650,Mereletinib,"AZD 9291",Tagrisso,UNII-3C06JJ0Z2O,UNII3C06JJ0Z2O,"Osimertinib free base",3C06JJ0Z2O,"1421373-65-0 (free base)","1421373650 (free base)","Merelet
inib (INN)","Osimertinib (USAN)",osimertinibum,Tube720,"Osimertinib; AZD 9291",Osimertinib;,T3634,T2490,779217,"Osimertinib mesylate",Osimertinib}

> <pdid>
PD009249

> <targets>
{EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 32  0  0  0  0            999 V2000
    5.1035   -6.7629    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5951   -6.0101    0.0000 O   0  0
   -2.5973   -7.5110    0.0000 C   0  0
   -1.2991   -8.2641    0.0000 C   0  0
    0.0035   -7.5186    0.0000 C   0  0
    1.3009   -8.2731    0.0000 N   0  0
    2.6028   -7.5281    0.0000 C   0  0
    1.2974   -9.2731    0.0000 C   0  0
   -1.3012   -9.7649    0.0000 O   0  0
   -0.0030  -10.5180    0.0000 C   0  0
    0.8639  -10.0195    0.0000 O   0  0
   -0.0052  -12.0188    0.0000 C   0  0
    1.2930  -12.7719    0.0000 C   0  0
    1.2909  -14.2727    0.0000 C   0  0
   -0.0095  -15.0204    0.0000 O   0  0
    2.5884  -15.0254    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  2  0
 32  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17034

> <plate>
PLATE 002

> <well>
I18

> <supplier_cmpd_name>
Sarpogrelate hydrochloride

> <ctcr_id>
12048

> <supplier_cmpd_id>
T4978

> <smiles>
Cl.COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)=O)c1

> <pd_targets>
{HTR2A,HTR2B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"sarpogrelate hydrochloride",135159-51-2,135159512,"Sarpogrelate HCl",Anplag,MCI-9042,MCI9042,"Sarpogrelate (hydrochloride)","Mci 9042","Sarpogrelate hydrochloride (JAN)",C24H32ClNO6,DSSTox_RID_81804
,DSSToxRID81804,DSSTox-RID-81804,"DSSTox RID 81804",DSSTox_GSID_46662,DSSToxGSID46662,DSSTox-GSID-46662,"DSSTox GSID 46662",CHEMBL541829,MFCD00887582,T4978,"Sarpogrelate hydrochloride"}

> <pdid>
PD014349

> <targets>
{5-HT2,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{444005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
  -14.0594   -9.6208    0.0000 C   0  0
  -12.9718   -8.5878    0.0000 N   0  0
  -13.3230   -7.1295    0.0000 C   0  0
  -11.5323   -9.0126    0.0000 C   0  0
  -10.4441   -7.9791    0.0000 C   0  0
   -9.0046   -8.4038    0.0000 N   0  0
   -8.6534   -9.8621    0.0000 C   0  0
   -7.9164   -7.3703    0.0000 C   0  0
   -8.2701   -5.9126    0.0000 C   0  0
   -7.1846   -4.8774    0.0000 C   0  0
   -5.7452   -5.2998    0.0000 C   0  0
   -5.3916   -6.7576    0.0000 C   0  0
   -6.4771   -7.7928    0.0000 C   0  0
   -6.1201   -9.2506    0.0000 N   0  0
   -4.6795   -9.6712    0.0000 C   0  0
   -3.5958   -8.6341    0.0000 O   0  0
   -4.3225  -11.1290    0.0000 C   0  0
   -2.8827  -11.5494    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.5416   -3.4196    0.0000 O   0  0
   -8.9814   -2.9992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 29  1  0
 10 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17035

> <plate>
PLATE 002

> <well>
I19

> <supplier_cmpd_name>
AZ5104

> <ctcr_id>
11528

> <supplier_cmpd_id>
T2491

> <smiles>
CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc1nccc(n1)c1c[nH]c2ccccc12)OC

> <pd_targets>
{KCNH2,EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Catalytic receptors","Potassium channels","Receptor kinases","Voltage-gated potassium channels","TK: Tyrosine kinase","Receptor tyrosine kinases
 (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Cardiac conduction","Signaling by GPCR","Phase 3 - rapid repolarisation","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signall
ing pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZ5104,1421373-98-9,1421373989,AZ-5104,UNII-2DWZ6SE1E1,UNII2DWZ6SE1E1,2DWZ6SE1E1,CHEMBL3353411,AZD5104,"AZ 5104","Osimertinib metabolite M6",SCHEMBL14663428,EX-A824,EXA824,AMY16678,AOB87166,BCP08428,
HY-B0793,HYB0793,BDBM50029689,MFCD28899992,s7298,AKOS025404698,ZINC147059673,CCG-269587,CCG269587,CS,T2491}

> <pdid>
PD012313

> <targets>
{EGFR,"EGFR (L858R)","EGFR (L858R/T790M)","EGFR (L861Q)","EGFR (wildtype)",HER2/ErbB2}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71496460}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17036

> <plate>
PLATE 002

> <well>
I20

> <supplier_cmpd_name>
Pindolol

> <ctcr_id>
672

> <supplier_cmpd_id>
T0735

> <smiles>
CC(C)NCC(O)COc1cccc2[nH]ccc12

> <pd_targets>
{HTR2A,ADRB1,HTR1A,LMNA,CHRM1,CYP3A4,HTR1B,HTR1D,HTR1F,NFKB1,ALOX15,GLA,NFO,TP53,HTR2C,HTR2B,NS1,ADRB2,ADRB3,TSHR,CYP2D6,CYP1A2,THRB,BLM,KMT2A,MEN1,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Hydro
lase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone r
eceptor subfamily 1","Monoamine receptor","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Se
rotonin receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group A member 2","Epigenetic r
egulator",Reader,Bromodomain}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)
","CYP3 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle",Metabolism,"Immune System","Metabolism of proteins","Signaling by GPCR","Infectious disease",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune sy
stem","Cell Cycle Checkpoints","Biological oxidations","Post-translational protein modification","GPCR ligand binding","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Signaling by Interleukins","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Leishmani
a parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Glycosphingolipid metabolism","
p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Amine ligand-binding receptors","Anti-inflammatory response favour
ing Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response",Xenobiotics,"SUMOylation
 of intracellular receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of ma
resin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","CYP2E1 reactions","Aromatic amines can be N-hydroxylated
 or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynapt
ic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{pindolol,13523-86-9,13523869,Visken,Prinodolol,Betapindol,Carvisken,Durapindol,Pinbetol,Calvisken,Decreten,Pectobloc,Pynastin,"Blocklin L",LB-46,LB46,Pindololum,Glauco-visken,Glaucovisken,"Blockin L"
,"LB 46",Blocklin-L,BlocklinL,4-(2-Hydroxy-3-isopropylaminopropoxy)-indole,4(2Hydroxy3isopropylaminopropoxy)indole,1-(1H,1(1H,T0735,SAM002264631,1500488,Prestw-90,Pindolol,CPD000059120,PINDOLOL}

> <pdid>
PD001798

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{antihypertensive,antiarrhythmic,antiglaucoma agent,antianginal,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{4828}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -2.6039    1.4994    0.0000 N   0  0
   -3.9032    3.7490    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17037

> <plate>
PLATE 002

> <well>
I21

> <supplier_cmpd_name>
Tyrphostin AG 879

> <ctcr_id>
3991

> <supplier_cmpd_id>
T6712

> <smiles>
CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(c1O)C(C)(C)C

> <pd_targets>
{HSD17B10,MAPT,CYP2C19,HIF1A,PMP22,CHRM1,CYP2D6,CYP3A4,CYP1A2,TSHR,BLM,LMNA,ALDH1A1,LEF,THPO,GMNN,RECQL,KMT2A,MEN1,NFKB1,HPGD,CYP2C9,KDM4E,FTL,ALOX15,APEX1,MTOR,EPHA3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Membrane receptor","Other nuclear protein","Epigenetic regulator",Oxidoreductase,"Cytochrome P450","Family A G protein-
coupled receptor",Protease,Reader,Eraser,Kinase,"Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A G
PCR)","Metallo protease",Bromodomain,"Lysine demethylase","Protein Kinase","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 fam
ily 1A","Glycohormone receptor","Metallo protease MAE clan","Jumonji domain-containing","Atypical protein kinase group","TK protein kinase group","Cytochrome P450 2C19","Acetylcholine receptor","Cytoc
hrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M34 family","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Tyrosine protein kinase Eph family","Atypical pro
tein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Catalytic receptors","CYP2 family: drug metabolising subs
et","Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","Glycoprotein hormone receptors","Prostaglandin synthases","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases 
(HMTs)",Lipoxygenases,Atypical,"Receptor kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Type XIII R
TKs: Ephrin receptor family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Cellular responses to external stimuli","Developmental Biology","Signal Transduction",Disease,"DNA Repair","Cell Cycle",Hemostasis,"Immune System","Gene expression (Tran
scription)","Vesicle-mediated transport","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","Cellular responses to stress","Nervous system deve
lopment","Signaling by GPCR","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair",Mitotic,"Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system
","RNA Polymerase II Transcription","Membrane Trafficking","Base Excision Repair","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Fu
nctionalization of compounds","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Biosynthesis of specialized proresolving mediators 
(SPMs)","Leishmania infection","Homology Directed Repair","M Phase","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Mitotic G1 phase and G1/S transition","Signaling b
y Interleukins","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Axon guidance","Activation of NMDA receptors and postsynaptic events","Cy
tochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Leishm
ania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax to
xins","G1/S Transition","Interleukin-1 family signaling","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the 
multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","EPH-Ephrin signaling","Post NMDA receptor activation events",Xenobiotics,"Amine ligand-binding receptors","Biosynth
esis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Inte
rleukin-1 signaling","Biosynthesis of D-series resolvins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Pat
ch Base Excision Repair","Regulation of TP53 Activity","EPHA-mediated growth cone collapse","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthe
sis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Nuc
lear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase
 of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ERBB2,KDR,NTRK1}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{G87,CBiol_001931,CBiol001931,CBiol-001931,"CBiol 001931",KBioGR_000118,KBioGR000118,KBioGR-000118,"KBioGR 000118",KBioSS_000118,KBioSS000118,KBioSS-000118,"KBioSS 000118",KBio2_000118,KBio2000118,KBi
o2-000118,"KBio2 000118",KBio2_002686,KBio2002686,KBio2-002686,"KBio2 002686",KBio2_005254,KBio2005254,KBio2-005254,"KBio2 005254",KBio3_000235,KBio3000235,KBio3-000235,"KBio3 000235",KBio3_000236,KBi
o3000236,KBio3-000236,"KBio3 000236",Bio1_000217,Bio1000217,Bio1-000217,"Bio1 000217",Bio1_000706,Bio1000706,Bio1-000706,"Bio1 000706",Bio1_001195,Bio1001195,Bio1-001195,"Bio1 001195",Bio2_000118,Bio2
000118,Bio2-000118,"Bio2 000118",Bio2_000598,Bio2000598,Bio2-000598,"Bio2 000598",HMS3651L13,AKOS025243758,ZINC100435325,AK167468,"AG 879 pound>>AG-879 pound>>AG879","AG 879 pound>>AG879 pound>>AG879"
,EI-258,S2816,AG-879,"Tyrphostin AG 879"}

> <pdid>
PD002600

> <targets>
{NGFRK,HER2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{3036144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
   10.8279    0.2172    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0  2  0  0  0
    3.2934    2.6608    0.0000 C   0  0
    4.6008    2.7144    0.0000 N   0  0
    5.8279    1.6149    0.0000 C   0  0
    5.1150    0.3667    0.0000 C   0  0
    3.9905    1.5229    0.0000 C   0  0
    4.4442    3.2932    0.0000 C   0  0
    5.2075    4.1844    0.0000 C   0  0
    8.3279    0.2172    0.0000 H   0  3
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  3  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 16  4  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  CHG  2   1  -1  24   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17038

> <plate>
PLATE 002

> <well>
I22

> <supplier_cmpd_name>
Palonosetron hydrochloride

> <ctcr_id>
6382

> <supplier_cmpd_id>
T1156

> <smiles>
[Cl-].O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5.[H+]

> <pd_targets>
{HTR3A,HTR3B,KCNH2,SCN5A,KCNE1,KCNQ1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Voltage-gated ion channel","5HT3 receptor","Potassium channels","Voltage-gated sodium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Voltage-gated ion channels","5-HT<sub>3</sub> receptors","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction","Developmental Biology","Transmission across Chemical Synapses","Cardiac conduction","Nervous system development","Neurotransmitter receptors and postsynaptic s
ignal transmission","Phase 3 - rapid repolarisation","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Palonosetron hydrochloride",135729-62-3,135729623,Aloxi,"PALONOSETRON HCl",Onicit,"Palonosetron (Hydrochloride)",UNII-23310D4I19,UNII23310D4I19,RS-25259-197,RS25259197,"(3aS)-palonosetron hydrochlor
ide","(3aS)palonosetron hydrochloride",CHEBI:85157,"RS 25259-197","RS 25259197",23310D4I19,"Aloxi (TN)",DSSTox_CID_26610,DSSToxCID26610,DSSTox-CID-26610,"DSSTox CID 26610",DSSTox,T1156,SAM001246791,CP
D000469233}

> <pdid>
PD013065

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6918303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17039

> <plate>
PLATE 002

> <well>
J3

> <supplier_cmpd_name>
BRL54443

> <ctcr_id>
939

> <supplier_cmpd_id>
T2459

> <smiles>
CN1CCC(CC1)c2c[nH]c3ccc(O)cc23

> <pd_targets>
{BLM,CYP1A2,HTR1F,HTR1E,THPO,CYP2D6,CYP3A4,CYP2C9,CHRM1,MAPT,NFO,ALD,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 1","Small molecule receptor (fami
ly A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 famil
y 3A","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 1A1","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine r
eceptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP1 family","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine receptors (muscari
nic)","Neuropeptide S receptor"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction",Hemostasis,"Neuronal System",Disease,"DNA Double-Strand Break Repair","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and ag
gregation","Metabolism of lipids","Transmission across Chemical Synapses","Infectious disease","Homology Directed Repair","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Agg
regation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Activation of NMDA recep
tors and postsynaptic events","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR)",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresins","Post NMDA 
receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by
 CYP1A2","Serotonin receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory
 cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{57477-39-1,57477391,"BRL 54443",BRL-54443,BRL54443,3-(1-methylpiperidin-4-yl)-1H-indol-5-ol,3(1methylpiperidin4yl)1Hindol5ol,UNII-Q2DH1CHI0Y,UNIIQ2DH1CHI0Y,"1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)-
","1HIndol5ol, 3(1methyl4piperidinyl)",5-Hydroxy-3-(1-methylpiperidin-4-yl)-1H-indole,5Hydroxy3(1methylpiperidin4yl)1Hindole,Q2DH1CHI0Y,C14H18N2O,5-Hydroxy-3-(1-methylpiperidine-4-yl),5Hydroxy3(1methy
lpiperidine4yl),T2459,S2852}

> <pdid>
PD010549

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 59  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0  1  0  0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -12.9883   -1.5272    0.0000 O   0  0
  -10.3903   -1.5182    0.0000 C   0  0
  -10.3820   -3.0190    0.0000 N   0  0
   -9.0786   -3.7630    0.0000 C   0  0
   -9.0703   -5.2630    0.0000 O   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   20.6814   -3.0031    0.0000 C   0  0
   20.6835   -1.5031    0.0000 O   0  0
   19.3853   -0.7500    0.0000 C   0  0
   19.3853    0.7500    0.0000 C   0  0
   18.0862    1.5000    0.0000 C   0  0
   16.7872    0.7500    0.0000 C   0  0
   15.4859    1.4977    0.0000 C   0  0
   14.1872    0.7455    0.0000 C   0  0  2  0  0  0
   14.1898   -0.7545    0.0000 C   0  0
   12.8859    1.4932    0.0000 N   0  0
   11.5872    0.7409    0.0000 C   0  0
   10.2860    1.4887    0.0000 C   0  0  1  0  0  0
   10.2833    2.9887    0.0000 O   0  0
    8.9873    0.7364    0.0000 C   0  0
    7.6856    1.4818    0.0000 C   0  0
    6.3891    0.7273    0.0000 C   0  0
    6.3943   -0.7727    0.0000 C   0  0
    5.0979   -1.5272    0.0000 O   0  0
    7.6960   -1.5182    0.0000 C   0  0
    7.7042   -3.0190    0.0000 N   0  0
    9.0077   -3.7630    0.0000 C   0  0
    9.0159   -5.2630    0.0000 O   0  0
    8.9924   -0.7637    0.0000 C   0  0
   16.7872   -0.7500    0.0000 C   0  0
   18.0863   -1.5000    0.0000 C   0  0
   24.4835    0.7378    0.0000 O   0  0
   24.4835   -0.7622    0.0000 C   0  0
   23.1842   -1.5118    0.0000 O   0  0
   25.7835   -1.5122    0.0000 C   0  0
   27.0835   -0.7622    0.0000 C   0  0
   28.3835   -1.5122    0.0000 C   0  0
   28.3835   -3.0122    0.0000 O   0  0
   29.6827   -0.7626    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 14  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 44 48  2  0
 48 39  1  0
 31 49  1  0
 49 50  2  0
 50 28  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17040

> <plate>
PLATE 002

> <well>
J4

> <supplier_cmpd_name>
Formoterol Hemifumarate

> <ctcr_id>
855

> <supplier_cmpd_id>
T6505

> <smiles>
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc3ccc(C[C@H](C)NC[C@@H](O)c4ccc(O)c(NC=O)c4)cc3.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{43229-80-7,43229807,"FORMOTEROL FUMARATE","Formoterol hemifumarate","(S,S)-formoterol fumarate","(S,S)formoterol fumarate","Formoterol (Fumarate)","YM 08316","BD 40A","Formoterol Fumarate,(S)",CHEMBL
4303430,CHEBI:63109,"ethyl)phenyl)formamide hemifumarate",HMS3267L,T6505,S2020,Prestw-1421,"Formoterol Hemifumarate","Formoterol fumarate"}

> <pdid>

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9832292}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    9.4554   -0.0975    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17041

> <plate>
PLATE 002

> <well>
J5

> <supplier_cmpd_name>
Desipramine hydrochloride

> <ctcr_id>
10995

> <supplier_cmpd_id>
T0991

> <smiles>
Cl.CNCCCN1c2ccccc2CCc2ccccc12

> <pd_targets>
{SLC6A2,SLC6A4,SLC6A3,SCN1A,SCN2A,SCN3A,HTR3A,HTR7,CHRM3,KCNH2,CHRM1,THPO,CYP2D6,HRH1,HRH2,HTR2A,HTR2C,HTR1A,CYP3A4,CYP1A2,ADRA1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR3B,HTR4,HTR5A,HTR5B,HTR6,CHRM2,ADRA2A,DRD2,
CHRM5,KCNJ6,NFKB1,SIGMAR1,HTT,NET,SLC29A4,ADRA2C,KCNJ5,CHRM4,PMP22,NPSR1,KMT2A,MEN1,AMPC,SLC22A3,CACNA1C,SLC22A1,SLC22A4,SLC22A2,MTOR,SCN5A,ADRB2,ADRB1,SMPD1,ADRA1B,ADRA1D,ADRA2B}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor","Unclassified protein",Enzyme,"Other cytosolic protein","Epigenetic regulator","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated io
n channel","Family A G protein-coupled receptor","Cytochrome P450",Reader,Hydrolase,Kinase,"SLC superfamily of solute carriers","Voltage-gated sodium channel","5HT3 receptor","Small molecule receptor 
(family A GPCR)","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","P
rotein Kinase","SLC06 neurotransmitter transporter family","Monoamine receptor","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","I
nwardly rectifying potassium channel","SLC28 and SLC29 families of nucleoside transporters","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Atypical p
rotein kinase group","Serotonin receptor","Acetylcholine receptor","Cytochrome P450 2D6","Histamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","SLC
29 Facilitative nucleoside transporter family","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","Cyto
chrome P450","Sigma receptors","Kinases (EC 2.7.x.x)","Ceramide turnover","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","5-Hydroxytryptamine receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","Histamine receptors","CYP3 family","CYP1 family",Adrenoceptors,"Dopamine receptors","SLC28 and SLC29 families of nucleosi
de transporters","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels",Atypical,"Voltage-gated sodium channels","Sphingomyelin phosphodiest
erase","Monoamine transporter subfamily","Voltage-gated potassium channels","Inwardly rectifying potassium channels","SLC29 family","Organic cation transporters (OCT)","Organic zwitterions/cation tran
sporters (OCTN)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Muscle contraction",Hemostasis,Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules","Developmental Biology","Tr
ansmission across Chemical Synapses","Disorders of transmembrane transporters","Infectious disease","Signaling by GPCR","Cardiac conduction","Platelet activation","signaling and aggregation","Biologic
al oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Nervous system development","Neurotransmitter clea
rance","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Phase 3 - rapid repolarisation","Platelet Aggregation
 (Plug Formation)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","SARS-CoV Infections","Generic Transcription Pathw
ay","Transport of vitamins",nucleosides,"and related molecules","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic acids","metal ions and amine compo
unds","Axon guidance","Sphingolipid metabolism","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","GABA receptor activat
ion","Interleukin-1 family signaling","Potential therapeutics for SARS","Transcriptional Regulation by MECP2","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Organic cation/anion/zwitterion transport","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","L1CAM interactions","Glycosphingolipid metabolism","Anti-inflammatory respons
e favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","GABA B receptor activation","Interleukin-1 signaling","Regulation of MECP2 expressio
n and activity","Organic cation transport","NCAM1 interactions","Regulation of TP53 Activity","Interaction between L1 and Ankyrins","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Serotonin receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoc
eptors,"Dopamine receptors","Activation of GABAB receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD2,HRH1,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A4,SMPD1}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"10,f)azepine hydrochloride","Desipramine hydrochloride",58-28-6,58286,Norpramin,"Desipramine Hcl",Pertofrane,Pertofran,"DMI hydrochloride",Norpolake,Nortimil,"Desmethylimipramine chloride","Desipram
ine monohydrochloride",Demethylim,T0991}

> <pdid>
PD009775

> <targets>
{5-HT,Adrenergic Receptor,Dopamine Transporter,Serotonin Transporter}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{65327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 13  0  0  0  0            999 V2000
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0
    0.3741    1.1623    0.0000 O   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0
   -4.3959    1.5043    0.0000 C   0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17042

> <plate>
PLATE 002

> <well>
J6

> <supplier_cmpd_name>
Scopine

> <ctcr_id>
6216

> <supplier_cmpd_id>
T6662

> <smiles>
CN1C2CC(O)CC1C3OC23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{498-45-3,498453,"9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol","9methyl3oxa9azatricyclo(3.3.1.02,4)nonan7ol","6,7-Epoxytropine","6,7Epoxytropine",SCHEMBL1191607,AKOS015961980,AC-15492,AC15492,A
S-55901,AS55901,FT-0600378,FT0600378,"9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4J nonan-7-ol","9Methyl3oxa9azatricyclo(3.3.1.02,4J nonan7ol",(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo(3.3.1.0^(2,5S)9meth
yl3oxa9azatricyclo(3.3.1.0^(2,4,S2545,Scopine}

> <pdid>
PD010698

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{274439}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -5.0019    0.8454    0.0000 C   0  0
   -3.5348    0.5331    0.0000 N   0  0
   -2.5311    1.6478    0.0000 C   0  0
   -3.0705   -0.8941    0.0000 C   0  0
   -1.6026   -1.2066    0.0000 C   0  0
   -1.1384   -2.6339    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    0.7935   -4.3741    0.0000 C   0  0
   -0.1925   -5.5045    0.0000 C   0  0
    0.2934   -6.9236    0.0000 C   0  0
    1.7654   -7.2123    0.0000 C   0  0
    2.2513   -8.6314    0.0000 F   0  0
    2.7514   -6.0819    0.0000 C   0  0
    2.2654   -4.6628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
 12 16  1  0
 16 17  3  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17043

> <plate>
PLATE 002

> <well>
J7

> <supplier_cmpd_name>
Citalopram HBr

> <ctcr_id>
6039

> <supplier_cmpd_id>
T1483

> <smiles>
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <pd_targets>
{SLC6A2,SLC6A4,NET,ADRA1A,ADRA1B,KCNH2,SLC6A3,NPC1,HTR1A,ALDH1A1,MAPK1,BLM,PMP22,NPSR1,SLC22A1,HRH1,HTR2C,HTR2B,SIGMAR1,ADRA1D,CACNA1C,LMNA,RORC,ALOX15,CHRM1,CYP3A4,CYP2C9,CYP2D6,CYP2C19,NFKB1,HTR2A,A
DRA2A,ADRA2B,ADRA2C,DRD2}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Electrochemical transporter","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,Kinase,"SLC 
superfamily of solute carriers","Small molecule receptor (family A GPCR)","Potassium channels","Protein Kinase","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","SLC06 neurotransmitt
er transporter family","Monoamine receptor","Voltage-gated potassium channel","CMGC protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporter
s","Adrenergic receptor","Serotonin receptor","CMGC protein kinase MAPK family","Neuropeptide receptor","Histamine receptor","CMGC protein kinase ERK1","Other nuclear protein","Transcription factor","
Other cytosolic protein","Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome
 P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels",Enzymes,"Other protein targets","SLC superfamily of solute carriers","G protein-coupled receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Sigma rec
eptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Potassium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Histamine receptors","Voltage-gated calcium channels","Monoamine transporter subfamily","Voltage-gated potass
ium channels","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","1F. Retinoic ac
id-related orphans",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Muscle contraction",Disease,"Transport of small molecules",Metabolism,"Immune System","DNA Repair","Developmental Biology","Transmission across Chemical Synap
ses","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transporters","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Innate Immune System","DNA Dou
ble-Strand Break Repair","Nervous system development","Infectious disease","SLC-mediated transmembrane transport","Neurotransmitter clearance","GPCR ligand binding","Phase 3 - rapid repolarisation","S
LC transporter disorders","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","SARS-CoV Infections","Axon guidance","Serotonin clearance from the synaptic c
left","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","LDL clearance","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HDR through Ho
mologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Potential therapeutics for SARS","Defective SLC6A2
 causes orthostatic intolerance (OI)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)"
,"Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","NCAM1 interactions",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Homologous DNA Pairin
g and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairi
ng and strand exchange","ERK/MAPK targets","ERKs are inactivated","Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in
 Immune system","M Phase","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Transcriptional regu
lation by RUNX3","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Mitotic Anaphase","RUNX3 Regulat
es Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins",Xenobiotics,"Interleukin-1 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived
 protectins and resolvins","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Dopamine receptors","Initiation of 
Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{citalopram,59729-33-8,59729338,Nitalapram,Celexa,Cipram,Bonitrile,(3H)Citalopram,"Lu 10-171","Lu 10171",Lu-10-171,Lu10171,CHEMBL549,CHEBI:77397,1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthal
ancarbonitrile,1(3(Dimethylamino)propyl)1(pfluorophenyl)5phthalancarbonitrile,"Nitalapram HBr",(3H)-Citalopram,"Citalopramum (INN-Latin)","Citalopramum (INNLatin)",T1483,SAM002589960,1504172,"Citalopr
am HBr",CPD000465669,CITALOPRAM}

> <pdid>
PD000475

> <targets>
{}

> <classes>
{antidepressant,"5HT reuptake inhibitor"}

> <pubchem_cids>
{2771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    8.9933    1.5008    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4926   -3.7656    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 N   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 C   0  0
   -5.1844    9.0117    0.0000 C   0  0
   -3.8869    8.2595    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  2  0
 25 10  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17044

> <plate>
PLATE 002

> <well>
J8

> <supplier_cmpd_name>
Celiprolol hydrochloride

> <ctcr_id>
5992

> <supplier_cmpd_id>
T1244

> <smiles>
Cl.CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O

> <pd_targets>
{HTR1A,ADRB1,ADRA2A,ADRA2B,ADRA2C,ADRB2,ADRB3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors}

> <broad_targets>
{ADRA2A,ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{AKOS015895743,A831450,"CELIPROLOL HYDROCHLORIDE",57470-78-7,57470787,"Celiprolol HCl","Celiprolol (hydrochloride)",Celectol,Selectrol,Selectol,Selecor,DSSTox_CID_26850,DSSToxCID26850,DSSTox-CID-26850
,"DSSTox CID 26850",DSSTox_RID_81959,DSSToxRID81959,DSSTox-RID-81959,"DSSTox RID 81959",DSSTox_GSID_46850,DSSToxGSID46850,DSSTox-GSID-46850,"DSSTox GSID 46850","St 1396","Selectol (TN)",CAS-57470-78-7
,CAS57470787,CC,T1244,Prestw-1132,"Celiprolol hydrochloride"}

> <pdid>
PD009361

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{45108220,42373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8959    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5933    6.0009    0.0000 N   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 14 25  2  0
 25 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17045

> <plate>
PLATE 002

> <well>
J9

> <supplier_cmpd_name>
SB 742457

> <ctcr_id>
2581

> <supplier_cmpd_id>
T1774

> <smiles>
O=[S](=O)(c1ccccc1)c2cnc3c(cccc3N4CCNCC4)c2

> <pd_targets>
{HTR6,HTR1A,HTR2A,HTR7,DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Dopamine receptors"
}

> <broad_targets>
{HTR6}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{SK74245,607742-69-8,607742698,Intepirdine,SB-742457,SB742457,GSK-742457,GSK742457,"SB 742457",RVT-101,RVT101,3-(PHENYLSULFONYL)-8-(PIPERAZIN-1-YL)QUINOLINE,3(PHENYLSULFONYL)8(PIPERAZIN1YL)QUINOLINE,"
Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)-","Quinoline, 3(phenylsulfonyl)8(1piperazinyl)","GSK 742457",UNII-2IOB2M82HY,UNII2IOB2M82HY,3-Phenylsulfonyl-8-(piperazin-1-yl)quinolin,3Phenylsulfonyl8
(piperazin1yl)quinolin,T1774,S2894}

> <pdid>
PD010528

> <targets>
{5-HT Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{11256720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   10.1894   -2.2553    0.0000 H   0  3
    7.6894   -2.2553    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17046

> <plate>
PLATE 002

> <well>
J10

> <supplier_cmpd_name>
Isoprenaline hydrochloride

> <ctcr_id>
33

> <supplier_cmpd_id>
T1056

> <smiles>
[H+].[Cl-].CC(C)NCC(O)c1ccc(O)c(O)c1

> <pd_targets>
{TSHR,ALDOA,ADRB3,ADRB1,ADRB2,FFP,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,MAPT,ALOX15,ALD,HSD17B10,KDM4E,TDP1,PMP22,RXFP1,MAPK1,AMPC,BLM,POLB,NS1,GAA,TAS2R46,TAS2R31,TAS2R50,TAS2R10,TAS2R41,DRD3,TAS
2R45,MTOR,DRD4,TAS2R14,TAS2R4,DRD2,TAS2R3,TAS2R40,TAS2R39,TAS2R9,TAS2R8,TAS2R13,TAS2R43,TAS2R16,TAS2R19,TAS2R7,TAS2R42,TAS2R60,TAS2R38,TAS2R30,TAS2R1,TAS2R5,TAS2R20,PIK3R1,PIK3R2,PIK3R3,PDE4,MPI,TGR,N
FKB1,HIF1A,CYP3A4,CYP1A2,KMT2A,MEN1,HPGD,LMNA,CYP2C19,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Family A G protein-coupled receptor",Lyase,Transferase,Oxidoreductase,Eraser,Hydrolase,Kinase,"Tast
e family G protein-coupled receptor",Isomerase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Taste receptor (taste family GPCR)","
Glycohormone receptor","Monoamine receptor","Jumonji domain-containing","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Atypical protein kinase group","Adrenergic receptor
","Relaxin receptor","CMGC protein kinase MAPK family","Dopamine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Transcription fact
or","Other nuclear protein","Cytochrome P450",Reader,"Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Glycerophospholipid turnover","Glycoprotein hormone 
receptors",Adrenoceptors,Lipoxygenases,"1.14.11.- Histone demethylases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orphan and other 7TM receptors","Dopamine re
ceptors",Atypical,"Phosphatidylinositol kinases","Mitogen-activated protein kinases (MAP kinases)","Taste 2 receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","
FRAP subfamily","Cytochrome P450","CYP3 family","CYP1 family","Prostaglandin synthases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Hemostasis,"Neuronal System",Metabolism,"DNA Repair","Developmental Biology","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of proteins","Infectious disea
se","Platelet activation","signaling and aggregation","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Nervo
us system development","Innate Immune System","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor re
ceptors and second messengers","Signaling by Receptor Tyrosine Kinases","Adaptive Immune System","Post-translational protein modification","Leishmania infection","Response to elevated platelet cytosol
ic Ca2+","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Nonhomologous End-Joining
 (NHEJ)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate met
abolism","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","Signaling by FGFR in disease","Signaling by Insulin receptor","Costimulation by the CD28 family","Asparagin
e N-linked glycosylation","Leishmania parasite growth and survival","Platelet degranulation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Toll Like Recept
or 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage dise
ases","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","CD28 co-stimula
tion","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Anti-inflammatory response favouring Leishmania parasite infection","Pos
t NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repa
ir","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","CD28 dependent PI3K/Akt signal
ing","Synthesis of substrates in N-glycan biosythesis","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI
3K Cascade",Adrenoceptors,"Synthesis of GDP-mannose","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degrad
ation","ERK/MAPK targets","ERKs are inactivated","Cellular responses to external stimuli","Cell Cycle","Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations",Mito
tic,"Signaling by Interleukins","Cellular response to hypoxia","Phase I - Functionalization of compounds","M Phase","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypoxia-
inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Ethanol oxidation","Interleukin-1 signaling","Biosynthesis o
f maresins",Xenobiotics,"Biosynthesis of D-series resolvins","Mitotic Anaphase","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026750017,"l-Isoprenaline hydrochloride","lIsoprenaline hydrochloride",MCULE-1456958404,MCULE1456958404,"(2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)-propan-2-ylazanium;chloride","(2(3,4dihydroxyphen
yl)2hydroxyethyl)propan2ylazanium;chloride","Isoprenaline hydrochloride","ISOPROTERENOL HYDROCHLORIDE",51-30-9,51309,Isuprel,"Isoprenaline HCl",Euspiran,Aerolo,S2566,SAM002554906,1500357,CPD000058267}

> <pdid>
PD009570

> <targets>
{"Adrenergic Receptor"}

> <classes>
{bronchodilator,"Neuronal Signaling"}

> <pubchem_cids>
{57513594,13701,5807}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17047

> <plate>
PLATE 002

> <well>
J11

> <supplier_cmpd_name>
Tryptamine

> <ctcr_id>
1375

> <supplier_cmpd_id>
T0647

> <smiles>
NCCc1c[nH]c2ccccc12

> <pd_targets>
{NFKB1,ADRA2A,ADRA2B,ADRA2C,HTR1B,HTR2A,HTR2B,HTR2C,CYP2A13,SLC6A3,HTR1D,HTR7,HTR6,HTR1E,CYP2A6,HTR1A,CYP3A4,SLC6A2,CTSK,SLC6A4,MPO,CYP2D6,HTR1F,CYP1A2,TAAR1,PMP22,TRPR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Monoamine receptor",
"Cytochrome P450 family 2A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic rece
ptor","Serotonin receptor","Cytochrome P450 2A6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","1.-.-.- Oxidoreductases","5-Hydroxytryptamine recepto
rs","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP3 family","CA: Cysteine (C) Peptidases","CYP1 family","Trace amine receptor","Monoamine transporter subfamily
","C1: Papain"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Developmental Biology","Cytokine Signaling in Immune system","Signaling by GPCR","Biologi
cal oxidations","Disorders of transmembrane transporters","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Innate Immune System","
Nervous system development","Signaling by Interleukins","GPCR ligand binding","Phase I - Functionalization of compounds","SLC transporter disorders","Leishmania infection","Biosynthesis of specialized
 proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter clearance","ROS and RNS production in phagocytes","EGR2 and SOX10-mediated initiation of Schwann cell myelination","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasi
te growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Serotonin clearance from the synaptic cleft","Events associated with phagocytolytic activity of PMN ce
lls","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates transcripti
on of genes involved in differentiation of keratinocytes","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production
","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tryptamine,61-54-1,61541,2-(1H-Indol-3-yl)ethanamine,2(1HIndol3yl)ethanamine,3-(2-aminoethyl)indole,3(2aminoethyl)indole,1H-Indole-3-ethanamine,1HIndole3ethanamine,2-(3-Indolyl)ethylamine,2(3Indolyl)
ethylamine,Indol-3-ethylamine,Indol3ethylamine,Tryptamin,2-(Indol-3-yl)ethylamine,2(Indol3yl)ethylamine,"Indole, 3-(2-aminoethyl)-","Indole, 3(2aminoethyl)",2-(1H-Indol-3-Yl)Ethan-1-Amine,2(1HIndol3Yl
)Ethan1Amine,3-Indoleethyla,3Indoleethyla,T0647,T4876,1503922,Tryptamine,Tryptophol,TRYPTAMINE}

> <pdid>
PD000807

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{1150}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2982   -0.0037    0.0000 O   0  0
   10.2982   -1.5037    0.0000 C   0  0  2  0  0  0
    8.9982   -2.2537    0.0000 C   0  0  1  0  0  0
    8.9982   -3.7537    0.0000 O   0  0
    7.6982   -1.5037    0.0000 C   0  0
    7.6982   -0.0037    0.0000 O   0  0
    6.3990   -2.2533    0.0000 O   0  0
   11.5982   -2.2537    0.0000 C   0  0
   11.5982   -3.7537    0.0000 O   0  0
   12.8975   -1.5041    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17048

> <plate>
PLATE 002

> <well>
J12

> <supplier_cmpd_name>
Epinephrine bitartrate

> <ctcr_id>
7558

> <supplier_cmpd_id>
T1047

> <smiles>
CNC[C@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-Epinephrine (Bitartrate)","LEpinephrine (Bitartrate)","Epinephrine bitartrate",51-42-3,51423,"Epinephrine acid tartrate","Adrenaline bitartrate","l-Epinephrine bitartrate","lEpinephrine bitartrate
","adrenaline tartrate",UNII-30Q7KI53AK,UNII30Q7KI53AK,"l-Adrenaline bitartrate","lAdrenaline bitartrate",D02149,30Q7KI53AK,"Epinephrine hydrogen tar",S2521,"Epinephrine Bitartrate","Epinephrine Bitar
trate"}

> <pdid>

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{5815}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 N   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0991   -0.7761    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
   12.8998   -0.7568    0.0000 O   0  0
   12.8998   -2.2568    0.0000 C   0  0
   11.6005   -3.0064    0.0000 O   0  0
   14.1998   -3.0068    0.0000 C   0  0
   15.4998   -2.2568    0.0000 C   0  0
   15.5012   -0.7560    0.0000 C   0  0
   14.2026   -0.0051    0.0000 O   0  0
   16.8005   -0.0064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17049

> <plate>
PLATE 002

> <well>
J13

> <supplier_cmpd_name>
Fluvoxamine maleate

> <ctcr_id>
2189

> <supplier_cmpd_id>
T1077

> <smiles>
COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVOXAMINE MALEATE",Luvox,61718-82-9,61718829,"61718 82 9",Fevarin,"Luvox CR","Fluvoxamine (maleate)",DU23000,UNII-5LGN83G74V,UNII5LGN83G74V,"UNII 5LGN83G74V",5LGN83G74V,C19H25F3N2O6,54739-20-7,547
39207,"54739 20 7",DU-23000,"DU 23000",54739-18-3,54739183,T1077,S1336,1505604,Prestw-995,"Fluvoxamine maleate"}

> <pdid>

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,antiobsessional agent}

> <pubchem_cids>
{9560989}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17050

> <plate>
PLATE 002

> <well>
J14

> <supplier_cmpd_name>
L-Adrenaline

> <ctcr_id>
7830

> <supplier_cmpd_id>
T1071

> <smiles>
CNC[C@H](O)c1ccc(O)c(O)c1

> <pd_targets>
{TDP1,FFP,RORC,ADRA2B,ADRB3,MAPT,HTR7,ADRA1A,SLC6A2,ADRA1B,DRD2,ADRB2,KMT2A,ALD,GRK2,ADRA2C,APEX1,MEN1,ADRA2A,ADRB1,SLC22A1,PMP22,BLM,TGR,KDM4E,NPSR1,CYP2D6,THPO,ADRA1D,HIF1A,MAPK1,CYP3A4,ALDH1A1,CYP1
A2,ABCC1,RECQL,TSHR,HSD17B10,ALOX15,CHRM1,GAA,RXFP1,NFKB1,MTOR,CA1,TNF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein",Hydrolase,Transferase,"Nuclear receptor","Family A G protein-coup
led receptor","Electrochemical transporter",Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers",Bromodomain,"Prot
ein Kinase","Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC06 neurotransmitter transporter family","AGC protein kinase 
group","SLC22 family of organic cation and anion transporters","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic 
receptor","Serotonin receptor","Dopamine receptor","AGC protein kinase GRK family","Neuropeptide receptor","AGC protein kinase BARK subfamily","Secreted protein","Cytochrome P450",Oxidoreductase,"Prim
ary active transporter",Lyase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","ABCC subfamily","Glycohormone receptor","Relaxin-like peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2D6","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Relaxin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-r
elated orphans",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","AGC: Containing PKA",PKG,"PK
C families","SLC22 family of organic cation and anion transporters","1.14.11.- Histone demethylases","Neuropeptide S receptor","Monoamine transporter subfamily","G protein-coupled receptor kinases (GR
Ks)","Organic cation transporters (OCT)","Beta-adrenergic receptor kinases (&beta;ARKs)","Cytochrome P450","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Carbo
nic anhydrases","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","ABCC subfamily","Glycoprotein hormone receptors",Lipoxygenases,"Ace
tylcholine receptors (muscarinic)","Relaxin family peptide receptors",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK su
bfamily","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Developmental Biology","DNA Double-Strand Break Repair","RNA Polymerase 
II Transcription","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Intracellular signaling by second messengers","Base Excisi
on Repair","SLC-mediated transmembrane transport","Nervous system development","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","GPCR ligand binding","Leishmania infection","Neurotra
nsmitter receptors and postsynaptic signal transmission","SLC transporter disorders","DAG and IP3 signaling","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal 
ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Leis
hmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","CaM pathway","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Calmodulin induced events","PCNA-Dependent Long Patch Base Excision Repair","Organic cation transport","HDR through H
omologous Recombination (HRR)",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Dopamine receptors","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,Hemostasis,"Cellular responses to external stimuli","Immune System","Biological oxidations","Platelet activation
","signaling and aggregation","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Diseases of metabolism","Cytokine Signaling in I
mmune system","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving 
mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Signaling by Interleukins","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Arachidonic acid metabolism","Biosynt
hesis of DPA-derived SPMs","Glycogen storage diseases","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Interleukin-10 signaling",Xenobiotics,"M
yD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type II (GAA)","Interleuk
in-1 signaling","Regulation of TP53 Activity","Interleukin-12 signaling","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degrad
ation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","
ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,TNF}

> <broad_moa>
{"adrenergic receptor agonist","carbonic anhydrase activator",neurotransmitter}

> <synonyms>
{ADRENALIN,epinephrine,l-Adrenaline,lAdrenaline,L-epinephrine,Lepinephrine,51-43-4,51434,Adrenalin,adrenaline,Levoepinephrine,Adnephrine,Chelafrin,Epinefrina,Epinephran,Epirenan,(-)-Adrenaline,()Adren
aline,Nephridine,Adrenal,Epifrin,Renoform,Epipen,Vasoconstrictine,Hypernephrin,Renostypticin,Supr,S2522,L-Adrenaline}

> <pdid>
PD003193

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5816}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   11.9554   -0.4782    0.0000 H   0  3
    9.4554   -0.4782    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17051

> <plate>
PLATE 002

> <well>
J15

> <supplier_cmpd_name>
Cyclobenzaprine hydrochloride

> <ctcr_id>
6817

> <supplier_cmpd_id>
T1509

> <smiles>
[H+].[Cl-].CN(C)CCC=C1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{TSHR,CYP2D6,RET,CHRM1,THPO,CYP1A2,ALOX15,TP53,PMP22,NFO,TGR,KMT2A,MEN1,APEX1,LMNA,MTOR,HTR2A,HTR2B,HTR2C,HTR6,SLC6A4,SLC6A2,HTR7,TLR4,AOX1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Transcription factor","Epigenetic regulator","Other nuclear protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,Oxid
oreductase,Hydrolase,Reader,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 fami
ly 1",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2D","TK protein kinase group","Monoamine receptor","Cytochrome P450 family 1A","Atypical protein 
kinase group","SLC06 neurotransmitter transporter family","Cytochrome P450 2D6","Tyrosine protein kinase Ret family","Acetylcholine receptor","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","Serotonin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Catalytic receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein ho
rmone receptors","CYP2 family: drug metabolising subset","Receptor kinases","Acetylcholine receptors (muscarinic)","CYP1 family",Lipoxygenases,Atypical,"5-Hydroxytryptamine receptors","SLC6 neurotrans
mitter transporter family","Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Toll-like receptor f
amily","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Neuronal System","Immune System","Infectious disease","Biologi
cal oxidations","Nervous system development","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of lipids","Cell Cycle Checkpoints","Base Excision Repair",Mitotic,"RNA P
olymerase II Transcription","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Innate Immune System","Metabolism of vitamins and cofactors","Leishmania infection","Phas
e I - Functionalization of compounds","Axon guidance","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpo
ints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","M Phase","Generic Transcription Pathway","Neurotransmitter clearance","SLC transporter d
isorders","Toll-like Receptor Cascades","Metabolism of water-soluble vitamins and cofactors","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","RET signaling","C
lass A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitot
ic Metaphase and Anaphase","Transcriptional Regulation by TP53","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 4 (TLR4) Cascad
e","Vitamins B6 activation to pyridoxal phosphate","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","p53-
Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Regulation of TP53 Activity","MyD88-independent TLR4 cascade","ADORA2B mediated anti-inflammatory
 cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Serotonin receptors","TRIF(TICAM1)-mediated TLR4 signaling","Autodegradation of the E3 ub
iquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HTR2A}

> <broad_moa>
{"adrenergic receptor agonist","serotonin receptor agonist"}

> <synonyms>
{RESTW44,"Cyclobenzaprine hydrochloride",6202-23-9,6202239,"Cyclobenzaprine HCL",Flexeril,Flexiban,Amrix,"Cyclobenzaprine (hydrochloride)",Lisseril,"MK 130 hydrochloride","Proheptatriene hydrochloride
","MK130 hydrochloride","Proheptatriene monohydrochloride",TN,1503207,Prestw-445,"CYCLOBENZAPRINE HYDROCHLORIDE"}

> <pdid>
PD009638

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{22576,57515965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    6.5531    0.1409    0.0000 Na  0  3
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 O   0  0
    0.0092    6.0025    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5524   -4.4208    0.0000 S   0  0
    1.8032   -5.7203    0.0000 O   0  0
    4.0524   -4.4203    0.0000 O   0  0
    3.3030   -5.7195    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17  3  1  0
 17  6  1  0
  4 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  CHG  2   1   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17052

> <plate>
PLATE 002

> <well>
J16

> <supplier_cmpd_name>
Carbazochrome sodium sulfonate

> <ctcr_id>
2137

> <supplier_cmpd_id>
T0852

> <smiles>
[Na+].CN1C(CC2=CC(=NNC(=O)N)C(=O)C=C12)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T0852,S3000,"Carbazochrome sodium sulfonate","Carbazochrome sodium sulfonate (AC-17)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53395145}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17053

> <plate>
PLATE 002

> <well>
J17

> <supplier_cmpd_name>
Dopamine hydrochloride

> <ctcr_id>
5628

> <supplier_cmpd_id>
T1644

> <smiles>
NCCc1ccc(O)c(O)c1

> <pd_targets>
{OPRD1,OPRK1,OPRM1,DRD2,DRD3,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,HSD17B10,MAPT,THPO,HTR7,SLC6A4,HTR5B,TAAR1,ADRB1,ADRB2,ARPP19,ALDH1A1,RECQL,TDP1,SLC6A3,ADORA2B,KDM4E,HIF1A,FFP,HT
R1A,SLC6A2,MAPK1,TP53,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR5A,ALD,APEX1,LMNA,BLM,GAA,TGR,PMP22,GFER,MTNR1A,MTOR,MTNR1B,SLC22A3,ALOX5}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxi
doreductase,"Electrochemical transporter",Hydrolase,Eraser,Transferase,Kinase,Lyase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","L
ysine demethylase","Protein Kinase","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Jumonji domain
-containing","CMGC protein kinase group","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Opioid receptor","Dopa
mine receptor","Adrenergic receptor","Serotonin receptor","Trace amine receptor","Adenosine receptor","CMGC protein kinase MAPK family","Melatonin receptor","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Dopamine receptors","5-H
ydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Trace amine receptor",Adrenoceptors,"Adenosine receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Melatonin receptors",Atypical,"SLC22 family of organic cation and anion transporters","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP subfamily","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System",Hemostasis,"DNA Repair","Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Protein localization"
,"Gene expression (Transcription)","Transport of small molecules","Signaling by GPCR","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet
 activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Cellular responses to stress","Innate Immune System","Cell 
Cycle Checkpoints","Base Excision Repair",Mitotic,"Diseases of metabolism","Nervous system development","Mitochondrial protein import","RNA Polymerase II Transcription","SLC-mediated transmembrane tra
nsport","GPCR ligand binding","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","N
eurotransmitter clearance","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","SLC transporter disorders","Cellular response to hypoxia","Toll-like Receptor Cascades","G1/S 
DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Ethanol oxidation","Defective SLC6A3 causes Parkinsonism-dystonia infantile
 (PKDYS)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DN
A damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Glycogen storage diseases","G alpha (i) signalling events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammat
ory response favouring Leishmania parasite infection","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Organic cation transport","Dopamine re
ceptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Stabilization of p53","Nuclear
 Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E
3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs a
re inactivated","Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-s
eries resolvins"}

> <broad_targets>
{DBH,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{HYDROXYTYRAMIN,dopamine,"4-(2-Aminoethyl)benzene-1,2-diol","4(2Aminoethyl)benzene1,2diol",3-Hydroxytyramine,3Hydroxytyramine,51-61-6,51616,Dopamin,Hydroxytyramin,Oxytyramine,"3,4-dihydroxyphenethylam
ine","3,4dihydroxyphenethylamine",intropin,Dophamine,"2-(3,4-dihydroxyphenyl)ethylamine","2(3,4dihydroxyphenyl)ethylamine",4-(2-Aminoethyl)catechol,4(2Aminoethyl)catechol,hydroxytyramine,Dopami,T1644,
T3412,1505155,"Dopamine hydrochloride","3,4-Dihydroxyphenylethanol",3-HYDROXYTYRAMINE}

> <pdid>
PD000596

> <targets>
{}

> <classes>
{dopaminergic}

> <pubchem_cids>
{681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   15.4003   -1.1252    0.0000 H   0  3
   12.9003   -1.1252    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
   10.3966    0.0161    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 23 17  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17054

> <plate>
PLATE 002

> <well>
J18

> <supplier_cmpd_name>
Carteolol hydrochloride

> <ctcr_id>
1542

> <supplier_cmpd_id>
T1282

> <smiles>
[H+].[Cl-].CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12

> <pd_targets>
{ADRB1,ADRB2,ADRB3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{RESTW44,AKOS026750076,CHEBI:3438,"5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride","5(2Hydroxy3tertbutylamino)propoxy3,4dihydrocarbostyril hydrochloride","carteolol hydroc
hloride",51781-21-6,51781216,"Carteolol HCl",Arteoptic,Mikelan,Cartrol,Abbott-43326,Abbott43326,"Endak hydrochloride",Ocupress,OPC-1085,OPC1085,Carteolo,T1282,S4278,Prestw-446,"Carteolol hydrochloride
"}

> <pdid>
PD009980

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{25137857,49852288,40127}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 N   0  0
    2.6252  -11.9963    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    0.0320  -15.0006    0.0000 O   0  0
    2.6300  -14.9964    0.0000 N   0  0
    2.6325  -16.4964    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    5.2281  -14.9922    0.0000 O   0  0
    3.9254  -12.7443    0.0000 N   0  0
    5.2233  -11.9922    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17055

> <plate>
PLATE 002

> <well>
J19

> <supplier_cmpd_name>
Urapidil hydrochloride

> <ctcr_id>
691

> <supplier_cmpd_id>
T0088

> <smiles>
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2

> <pd_targets>
{MAPT,HTR1A,CYP2C9,ADRA1A,ADRA1B,ADRA1D,CHRM1,TSHR,LMNA,CYP2C19,CYP3A4,BLM,PMP22}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","
Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 3A","Serotonin 
receptor","Cytochrome P450 2C9","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycoprotein hormone 
receptors","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Metabolism,Disease,"Cell Cycle","DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Signaling by GPCR","Biological oxidations","Infec
tious disease",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Pha
se I - Functionalization of compounds","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and sur
vival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Post NMDA receptor activation events","Amine l
igand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Ac
tivation of AMPK downstream of NMDARs","Serotonin receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exc
hange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{urapidil,34661-75-1,34661751,Ebrantil,Eupressyl,Mediatensyl,Uraprene,UNII-A78GF17HJS,UNIIA78GF17HJS,"NSC 310405",B-66256,B66256,C20H29N5O3,A78GF17HJS,"6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)
amino)-1,3-dimethyluracil","6((3(4(2Methoxyphenyl)1piperazinyl)propyl)amino)1,3dimethyluracil",MLS003115907,6-(3-(4-(o-Methoxyphenyl)-1-piperazin,6(3(4(oMethoxyphenyl)1piperazin,T0165,T0088,1503100,Ur
apidil,"Urapidil hydrochloride",URAPIDIL}

> <pdid>
PD013272

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{5639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -5.2029    2.9932    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17056

> <plate>
PLATE 002

> <well>
J20

> <supplier_cmpd_name>
Isoferulic acid

> <ctcr_id>
11034

> <supplier_cmpd_id>
T2889

> <smiles>
COc1c(cc(cc1)/C=C/C(=O)O)O

> <pd_targets>
{PMVK}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isoferulic acid","3-Hydroxy-4-methoxycinnamic acid","3Hydroxy4methoxycinnamic acid",537-73-5,537735,"Hesperetic acid",25522-33-2,25522332,"3-(3-Hydroxy-4-methoxyphenyl)acrylic acid","3(3Hydroxy4meth
oxyphenyl)acrylic acid",Isoferulate,"(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid","(2E)3(3hydroxy4methoxyphenyl)prop2enoic acid",(E)-3-(3-hydroxy-4-methoxyphenyl)ac,(E)3(3hydroxy4methoxyphenyl
)ac,T2889}

> <pdid>
PD006097

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{736186}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4924    3.7566    0.0000 Cl  0  0
   -6.4971    0.7566    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.0987    0.0035    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  4 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 13 18  1  0
  1 19  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17057

> <plate>
PLATE 002

> <well>
J21

> <supplier_cmpd_name>
Dasotraline hydrochloride

> <ctcr_id>
12049

> <supplier_cmpd_id>
T3526

> <smiles>
[C@H]1(CC[C@H](c2ccccc12)c1cc(c(cc1)Cl)Cl)N.Cl

> <pd_targets>
{SLC6A2,SLC6A3,SLC6A4,HRH1,CHRM3,CHRM1,ADRA2A,CHRM4,ADRA1A,HTR2C,CHRM2,CHRM5,ABCB1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family","Membrane receptor","Family A G protein-coupled receptor","Primary active tr
ansporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Monoamine receptor","ABCB subfamily","Histamine receptor","Acetylcholine receptor","Adrenergic receptor","Serotonin recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Histamine receptors","Acetylcholine receptors (muscarinic)","SLC6 
neurotransmitter transporter family",Adrenoceptors,"5-Hydroxytryptamine receptors","ABCB subfamily","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System",Disease,Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Abacavir transport and metabolism","G
PCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","De
fective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","Histamine receptors","Muscarinic acetylcholine r
eceptors",Adrenoceptors,"Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine-norepinephrine-serotonin reuptake inhibitor"}

> <synonyms>
{AS-66307,AS66307,D10870,J-005932,J005932,Q27252954,"Dasotraline hydrochloride",675126-08-6,675126086,"Dasotraline HCl",UNII-1VIY7J4C0I,UNII1VIY7J4C0I,"(1R,4S)-N-Desmethyl Sertraline Hydrochloride","(
1R,4S)NDesmethyl Sertraline Hydrochloride",1VIY7J4C0I,"Dasotraline hydrochloride (USAN)","675126-08-6 (HCl)","675126086 (HCl)",Daso,T3526}

> <pdid>
PD049483

> <targets>
{5-HT,Dopamine,"Norepinephrine (NE)"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{25192248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    8.7524   -1.1250    0.0000 Cl  0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  1  0
 17  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17058

> <plate>
PLATE 002

> <well>
J22

> <supplier_cmpd_name>
Naphazoline hydrochloride

> <ctcr_id>
5249

> <supplier_cmpd_id>
T0446

> <smiles>
Cl.C1CN=C(Cc2cccc3ccccc23)N1

> <pd_targets>
{LMNA,ADRA1A,MAPK1,HTR7,ADRA2A,NISCH,MAPT,TAAR1,ADRA2B,ADRA2C,CYP2D6,ADRA1B,ADRA1D,TAAR4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Other cytosolic protein","Family A G protein-coupled receptor",Kinase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Protein Kinase",
"Cytochrome P450 family 2","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 2D","Adrenergic receptor","CMGC protein kinase MAPK family","Serotonin receptor","Trace amine recept
or","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Adrenoceptors,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Trace amine rec
eptor","CYP2 family: drug metabolising subset","Orphan and other 7TM receptors","Mitogen-activated protein kinases (MAP kinases)","Class A Orphans","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System",Disease,"Neuronal System",Metabolism,Mitotic,"Signaling by GPCR","Innate Immune System","Infectious disease","Transmission across Chemical Synapses"
,"Biological oxidations","M Phase","GPCR ligand binding","Toll-like Receptor Cascades","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionaliza
tion of compounds","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Activation of NMDA receptors
 and postsynaptic events","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response fa
vouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"MAP kinase activation","ADORA2B mediated anti-inflammatory c
ytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK tar
gets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{MCULE-8346078401,MCULE8346078401,"NAPHAZOLINE HYDROCHLORIDE",550-99-2,550992,"NAPHAZOLINE HCL",Albalon,"Albalon Liquifilm",Rhinantin,Rhinoperd,Stricylon,Naphcon,Niazol,Rinofug,Vasocon,Opcon,"Clera hy
drochloride","2-(1-Naphthylmethyl)-2-imidazoline hy","2(1Naphthylmethyl)2imidazoline hy",T0446,S2519,SAM002554916,1500424,Prestw-46,"Naphazoline hydrochloride","Naphazoline HCl",CPD000058292}

> <pdid>
PD009276

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"adrenergic agonist","nasal decongestant","Neuronal Signaling"}

> <pubchem_cids>
{43834266,11079,657295,43834388}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
   10.3543    1.2910    0.0000 C   0  0
    9.6042   -0.0080    0.0000 C   0  0
   10.3542   -1.3071    0.0000 N   0  0
    9.6041   -2.6061    0.0000 C   0  0
    8.1041   -2.6061    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    8.1042   -0.0080    0.0000 C   0  0
    5.8533   -1.3039    0.0000 C   0  0
    5.1064   -0.0031    0.0000 O   0  0
    5.0993   -2.6016    0.0000 N   0  0
    3.6011   -2.5985    0.0000 C   0  0
    2.7244   -1.3814    0.0000 N   0  0
    1.2968   -1.8390    0.0000 C   0  0
    1.2906   -3.3390    0.0000 C   0  0
    2.7144   -3.8084    0.0000 N   0  0
    3.1721   -5.2376    0.0000 C   0  0  2  0  0  0
    2.1706   -6.3572    0.0000 C   0  0
    2.4076   -7.8383    0.0000 C   0  0
    3.7133   -8.5765    0.0000 C   0  0
    5.1046   -8.0159    0.0000 C   0  0
    5.5338   -6.5786    0.0000 N   0  0
    4.6776   -5.3470    0.0000 C   0  0
    7.0172   -6.3382    0.0000 C   0  0
    7.9650   -7.5008    0.0000 O   0  0
    7.5509   -4.9355    0.0000 C   0  0
    9.0324   -4.6954    0.0000 C   0  0
    9.5661   -3.2927    0.0000 C   0  0
   11.0476   -3.0525    0.0000 N   0  0
   11.5810   -1.6506    0.0000 C   0  0
   11.9954   -4.2152    0.0000 C   0  0
   -0.0116   -4.0836    0.0000 C   0  0
   -1.3075   -3.3282    0.0000 C   0  0
   -1.3013   -1.8282    0.0000 C   0  0
    0.0009   -1.0836    0.0000 C   0  0
   -0.0178   -5.5836    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 14 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 13  1  0
 31 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17059

> <plate>
PLATE 002

> <well>
K3

> <supplier_cmpd_name>
Nazartinib

> <ctcr_id>
11546

> <supplier_cmpd_id>
T3506

> <smiles>
Cc1nccc(c1)C(=O)Nc1nc2c(n1[C@@H]1CCCCN(C1)C(=O)/C=C/CN(C)C)c(ccc2)Cl

> <pd_targets>
{CYP2D6,EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 2D","TK protein kinase group","Cytochrome P450 2D6","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","CYP2 family: drug metabolising subset","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epide
rmal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (q) signalling events",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","CYP2E1 reactions","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{s7824,ZINC210610738,nazartinib,EGF816,1508250-71-2,1508250712,EGF-816,UNII-KE7K32EME8,UNIIKE7K32EME8,"EGF 816",NVP-EGF816-NX,NVPEGF816NX,KE7K32EME8,CHEMBL3787344,"Nazartinib (EGF816, NVS-816)","Nazar
tinib (EGF816, NVS816)","Nazartinib (USAN)",Nazartinib(EGF816),"Nazartinib (USAN/INN)",GTPL9204,SCHEMBL16767232,S,T3506,Nazartinib}

> <pdid>
PD051464

> <targets>
{EGFR,"EGFR (mutant)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72703790}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    1.2844    3.7485    0.0000 C   0  0
    2.5857    3.0025    0.0000 N   0  0
    2.5914    1.5017    0.0000 C   0  0
    3.8934    0.7553    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    5.3453   -2.9734    0.0000 S   0  0
    6.8141   -3.2782    0.0000 C   0  0
    7.5577   -1.9755    0.0000 C   0  0
    6.5486   -0.8657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17060

> <plate>
PLATE 002

> <well>
K4

> <supplier_cmpd_name>
Duloxetine hydrochloride

> <ctcr_id>
1567

> <supplier_cmpd_id>
T1471

> <smiles>
CNCC[C@H](Oc1cccc2ccccc12)c3sccc3

> <pd_targets>
{HTR2A,KMT2A,HTR6,CYP1A2,CYP3A4,SLC6A2,SLC6A3,SLC6A4,NET,HTT,GAA,CYP2C9,HTR2C,CYP2D6,SHMT2,CYP2C19,KCNH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,KCND3,SCN5A,KCNE1,KCNQ1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,Transporter,"Unclassified protein","Ion channel","Family A G protein-coupled receptor",Reader,"Cytochrome P450","Electrochemical transporter",Hydrola
se,Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome 
P450 family 2","Potassium channels","Voltage-gated calcium channel","Voltage-gated sodium channel","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 3A","SLC06 neurotransmitter 
transporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Serotonin receptor","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2C9","Cy
tochrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","3.2.1.- Glycosidases","Voltage-gated 
ion channels","5-Hydroxytryptamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","CYP1 family","CYP3 family","SLC6 neurotransmitter transporter family","CYP2 family: drug metabolising subset
","Potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","Muscle contraction","Developmental Biology","Signaling by GPCR","RNA Polymerase II Transcription","Infect
ious disease","Biological oxidations","Metabolism of lipids","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Diseases of metabolism","Metabolism of vitamins and cofa
ctors","Cardiac conduction","Nervous system development","GPCR ligand binding","Generic Transcription Pathway","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","SLC transporter disorders","Neurotransmitter clearance","Diseases of carbohydrate metabolism","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapi
d repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","
Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)
","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Glycogen storage diseases","Metabolism of folate and pterines","NCAM signaling for neurite out-growth","L1CAM int
eractions","Amine ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection"
,Xenobiotics,"Biosynthesis of maresins","Regulation of MECP2 expression and activity","Glycogen storage disease type II (GAA)","NCAM1 interactions","Interaction between L1 and Ankyrins","Serotonin rec
eptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{HTR2A,HTR2C,HTR6,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"norepinephrine reuptake inhibitor","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{methyl((3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl)amine,methyl((3S)3(naphthalen1yloxy)3(thiophen2yl)propyl)amine,duloxetine,116539-59-4,116539594,(S)-Duloxetine,(S)Duloxetine,Cymbalta,Yentre
ve,(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine,(S)NMethyl3(naphthalen1yloxy)3(thiophen2yl)propan1amine,136434-34-9,136434349,"LY 248686",UNII-O5TNM5N07U,UNIIO5TNM5N07U,Ariclaim
,Xeri,T1471,SAM001247059,"Duloxetine hydrochloride",CPD000449282}

> <pdid>
PD003013

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60835}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Br  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17061

> <plate>
PLATE 002

> <well>
K5

> <supplier_cmpd_name>
AG-1478

> <ctcr_id>
3007

> <supplier_cmpd_id>
T2047

> <smiles>
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC

> <pd_targets>
{ABL1,ABL2,MAPT,EGFR,MAPK1,KDM4E,ALOX15,LEF,BLM,HPGD,NFKB1,HSD17B10,PMP22,CYP3A4,GMNN,FBP1,PKMYT1,LMNA,RAF1,HIF1A,CYP2D6,CYP1A2,MAPK14,CHRM1,FFP,GLA,TP53,KMT2A,MEN1,ALDH1A1,MKNK1,SRC,LCK,KDR,EPHB2,TSH
R,ERBB2,CYP2C19,MAPK11,MAPK12,MAPK13,ALD,RORC,CDK1,ABL,ERBB4,CYP2C9,PDGFRB,ABCG2,GAK}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor","Membrane receptor",Kinase,Eraser,Oxidoreductase,Protease,"Cytochrome P45
0","Family A G protein-coupled receptor",Transferase,Hydrolase,Reader,"Protein Kinase","Lysine demethylase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 fa
mily 1","Small molecule receptor (family A GPCR)",Bromodomain,"TK protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A",
"Other protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","CAMK protein kinase group","Tyrosine protein kinase Abl family","T
yrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Other protein kinase WEE family","TKL protein kinase RAF family","Cytochrome 
P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","CAMK 
protein kinase MNK subfamily",Transporter,"Nuclear receptor","Primary active transporter","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Glycohormone
 receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCG subfamily","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Cytochrome P450 2C19
","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase PDGFR family","Other protein kinase NAK family","CMGC protein 
kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (mu
scarinic)","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activa
ted Protein Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","ERK subfamily","WEE family","RAF family","p38 subfamily","MKN subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: 
ErbB (epidermal growth factor) receptor family","Src family",Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","Glycoprotein hormone receptors","1F. Retinoic acid-rela
ted orphans","ABCG subfamily","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","Numb-associated kinase (NAK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","T
ype XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Immune System",Metabolism,Disease,"DNA Repair","Developmental Biology","Cell Cycle","Cellular responses to external stimuli","Transmission across Chemical Syn
apses","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Metabolism of amino acids and deri
vatives","Nervous system development",Mitotic,"Metabolism of carbohydrates","MAPK family signaling cascades","Cellular responses to stress","Biological oxidations","Cell Cycle Checkpoints","Signaling 
by Receptor Tyrosine Kinases","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving med
iators (SPMs)","Uptake and actions of bacterial toxins","Homology Directed Repair","Signaling by Interleukins","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","Mitotic G1 phase and G1/S transition","Glucose metabolism","Mitotic G2-G2/M phases","M Phase","MAPK1/MAPK3 signaling","Cellular response to hypoxia","Phase I - Functionalization of com
pounds","GPCR ligand binding","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Signaling by FGFR","Signaling by NTRKs","HIV Infection","Activation of NMDA receptors and postsynaptic events","G
 alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Str
and Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","G1/S Transition",Gluconeogenesis,"G2/M Transition","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","p53-Depe
ndent G1/S DNA damage checkpoint","Ethanol oxidation","Signaling by FGFR4","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Post NMDA receptor activation events","Gastrin-CREB signallin
g pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Interleukin-1 
signaling","Biosynthesis of maresins","Activation of the pre-replicative complex","Cyclin A/B1/B2 associated events during G2/M transition","Mitotic Anaphase","Negative regulation of MAPK pathway",Xen
obiotics,"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Negative regulation of FGFR4 signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathoge
nesis","Activation of AMPK downstream of NMDARs","EGFR Transactivation by Gastrin","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and Strand 
Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Negative feedback regulation of MAPK pathway","CYP2E1 reactions","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Stabilization of p53","Spry regulation of FGF signaling","Signalling to RAS","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of tra
nscription factors","ERKs are inactivated","Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Abacavir tra
nsport and metabolism","Membrane Trafficking","Signaling by VEGF","Axon guidance","Leishmania infection","Generic Transcription Pathway","Regulation of mitotic cell cycle","PIP3 activates AKT signalin
g","Abacavir transmembrane transport","trans-Golgi Network Vesicle Budding","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","Leishmania parasite growth and survival","Semaphorin interactions","Transcrip
tional regulation by RUNX3","APC/C-mediated degradation of cell cycle proteins","Parasite infection","Negative regulation of the PI3K/AKT network","Golgi Associated Vesicle Biogenesis","VEGFR2 mediate
d cell proliferation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","RUNX3 Regulates Immune Response and Cell 
Migration","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","ADORA2B mediated anti-inflammatory
 cytokines production","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","FCGR3A-mediated phagocytosis","APC:Cdc2
0 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{EGFR,MAPK14}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{153436-54-5,153436545,"N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine","N(3bromophenyl)6,7dimethoxyquinazolin4amine",PD153035,PD-153035,"pd 153035",UNII-TC62B68RSL,UNIITC62B68RSL,"4-(3-BROMOANILIN
O)-6,7-DIMETHOXYQUINAZOLINE","4(3BROMOANILINO)6,7DIMETHOXYQUINAZOLINE",AG-1517,AG1517,"SU 5271","4-(3-bromophenylamino)-6,7-dimethoxyquinazoline","4(3bromophenylamino)6,7dimethoxyquinazoline","AG 1517
",NSC-6693,NSC6693,T2041,T2047,T1761,T2034,SY-AG1517,AG-1478,"PD153035 hydrochloride",AG-1557,"AG1517 (PD153035)","PD 153035"}

> <pdid>
PD002607

> <targets>
{EGFR,PTK}

> <classes>
{}

> <pubchem_cids>
{4705}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 18  0  0  0  0            999 V2000
   15.4003   -1.8751    0.0000 H   0  3
   12.9003   -1.8751    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17062

> <plate>
PLATE 002

> <well>
K6

> <supplier_cmpd_name>
Alprenolol

> <ctcr_id>
5246

> <supplier_cmpd_id>
T4560

> <smiles>
[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C

> <pd_targets>
{KDM4E,PMP22,TGR,HTR1A,FDFT1,ADRB1,ADRB2,ADRB3,LMNA,TDP1,NFKB1,CYP2D6,TSHR,CHRM1,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Eraser,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Ly
sine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Jumonji domain-containing","Monoamine receptor","C
ytochrome P450 family 2D","Glycohormone receptor","Cytochrome P450 family 1A","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Lanosterol biosynthesis pathway","Cytochrome P450","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors",Adre
noceptors,"CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,Disease,"Cell Cycle","DNA Repair","Immune System","Nervous system development","Signaling by GPCR","Metabolism of lipids","Infectious disease"
,Mitotic,"DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Biological oxidations","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Metaboli
sm of steroids","Leishmania infection","M Phase","Nonhomologous End-Joining (NHEJ)","Signaling by Interleukins","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate
 type","Amine ligand-binding receptors","Activation of gene expression by SREBF (SREBP)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Interleukin-1 signalin
g",Xenobiotics,"Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 reactions","Musca
rinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{AKOS024364771,ST50997148,"1-((methylethyl)amino)-3-(2-prop-2-enylphenoxy)propan-2-ol, chloride","1((methylethyl)amino)3(2prop2enylphenoxy)propan2ol, chloride","Alprenolol HCl","1-(2-Allylphenoxy)-3-i
sopropylamino-2-propanol hydrochloride","1(2Allylphenoxy)3isopropylamino2propanol hydrochloride","1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride","1Isopropylamino3(oallylphenoxy)2propano
l hydrochloride",1-(2,1(2,T4560,2300166,Prestw-250,Alprenolol,ALPRENOLOL,"Alprenolol hydrochloride"}

> <pdid>
PD009678

> <targets>
{}

> <classes>
{"betaadrenergic blocker"}

> <pubchem_cids>
{43834352,657318,66368}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Br  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17063

> <plate>
PLATE 002

> <well>
K7

> <supplier_cmpd_name>
PD153035

> <ctcr_id>
3007

> <supplier_cmpd_id>
T2041

> <smiles>
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC

> <pd_targets>
{ABL1,ABL2,MAPT,EGFR,MAPK1,KDM4E,ALOX15,LEF,BLM,HPGD,NFKB1,HSD17B10,PMP22,CYP3A4,GMNN,FBP1,PKMYT1,LMNA,RAF1,HIF1A,CYP2D6,CYP1A2,MAPK14,CHRM1,FFP,GLA,TP53,KMT2A,MEN1,ALDH1A1,MKNK1,SRC,LCK,KDR,EPHB2,TSH
R,ERBB2,CYP2C19,MAPK11,MAPK12,MAPK13,ALD,RORC,CDK1,ABL,ERBB4,CYP2C9,PDGFRB,ABCG2,GAK}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor","Membrane receptor",Kinase,Eraser,Oxidoreductase,Protease,"Cytochrome P45
0","Family A G protein-coupled receptor",Transferase,Hydrolase,Reader,"Protein Kinase","Lysine demethylase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 fa
mily 1","Small molecule receptor (family A GPCR)",Bromodomain,"TK protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A",
"Other protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","CAMK protein kinase group","Tyrosine protein kinase Abl family","T
yrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Other protein kinase WEE family","TKL protein kinase RAF family","Cytochrome 
P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","CAMK 
protein kinase MNK subfamily",Transporter,"Nuclear receptor","Primary active transporter","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Glycohormone
 receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCG subfamily","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Cytochrome P450 2C19
","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase PDGFR family","Other protein kinase NAK family","CMGC protein 
kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (mu
scarinic)","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activa
ted Protein Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","ERK subfamily","WEE family","RAF family","p38 subfamily","MKN subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: 
ErbB (epidermal growth factor) receptor family","Src family",Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","Glycoprotein hormone receptors","1F. Retinoic acid-rela
ted orphans","ABCG subfamily","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","Numb-associated kinase (NAK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","T
ype XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Immune System",Metabolism,Disease,"DNA Repair","Developmental Biology","Cell Cycle","Cellular responses to external stimuli","Transmission across Chemical Syn
apses","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Metabolism of amino acids and deri
vatives","Nervous system development",Mitotic,"Metabolism of carbohydrates","MAPK family signaling cascades","Cellular responses to stress","Biological oxidations","Cell Cycle Checkpoints","Signaling 
by Receptor Tyrosine Kinases","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving med
iators (SPMs)","Uptake and actions of bacterial toxins","Homology Directed Repair","Signaling by Interleukins","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","Mitotic G1 phase and G1/S transition","Glucose metabolism","Mitotic G2-G2/M phases","M Phase","MAPK1/MAPK3 signaling","Cellular response to hypoxia","Phase I - Functionalization of com
pounds","GPCR ligand binding","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Signaling by FGFR","Signaling by NTRKs","HIV Infection","Activation of NMDA receptors and postsynaptic events","G
 alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Str
and Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","G1/S Transition",Gluconeogenesis,"G2/M Transition","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","p53-Depe
ndent G1/S DNA damage checkpoint","Ethanol oxidation","Signaling by FGFR4","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Post NMDA receptor activation events","Gastrin-CREB signallin
g pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Interleukin-1 
signaling","Biosynthesis of maresins","Activation of the pre-replicative complex","Cyclin A/B1/B2 associated events during G2/M transition","Mitotic Anaphase","Negative regulation of MAPK pathway",Xen
obiotics,"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Negative regulation of FGFR4 signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathoge
nesis","Activation of AMPK downstream of NMDARs","EGFR Transactivation by Gastrin","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and Strand 
Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Negative feedback regulation of MAPK pathway","CYP2E1 reactions","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Stabilization of p53","Spry regulation of FGF signaling","Signalling to RAS","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of tra
nscription factors","ERKs are inactivated","Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Abacavir tra
nsport and metabolism","Membrane Trafficking","Signaling by VEGF","Axon guidance","Leishmania infection","Generic Transcription Pathway","Regulation of mitotic cell cycle","PIP3 activates AKT signalin
g","Abacavir transmembrane transport","trans-Golgi Network Vesicle Budding","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","Leishmania parasite growth and survival","Semaphorin interactions","Transcrip
tional regulation by RUNX3","APC/C-mediated degradation of cell cycle proteins","Parasite infection","Negative regulation of the PI3K/AKT network","Golgi Associated Vesicle Biogenesis","VEGFR2 mediate
d cell proliferation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","RUNX3 Regulates Immune Response and Cell 
Migration","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","ADORA2B mediated anti-inflammatory
 cytokines production","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","FCGR3A-mediated phagocytosis","APC:Cdc2
0 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{EGFR,MAPK14}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{153436-54-5,153436545,"N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine","N(3bromophenyl)6,7dimethoxyquinazolin4amine",PD153035,PD-153035,"pd 153035",UNII-TC62B68RSL,UNIITC62B68RSL,"4-(3-BROMOANILIN
O)-6,7-DIMETHOXYQUINAZOLINE","4(3BROMOANILINO)6,7DIMETHOXYQUINAZOLINE",AG-1517,AG1517,"SU 5271","4-(3-bromophenylamino)-6,7-dimethoxyquinazoline","4(3bromophenylamino)6,7dimethoxyquinazoline","AG 1517
",NSC-6693,NSC6693,T2041,T2047,T1761,T2034,SY-AG1517,AG-1478,"PD153035 hydrochloride",AG-1557,"AG1517 (PD153035)","PD 153035"}

> <pdid>
PD002607

> <targets>
{EGFR,PTK}

> <classes>
{}

> <pubchem_cids>
{4705}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 N   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -6.5036   -5.2465    0.0000 C   0  0
   -5.2089   -7.4988    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17064

> <plate>
PLATE 002

> <well>
K8

> <supplier_cmpd_name>
Agomelatine

> <ctcr_id>
320

> <supplier_cmpd_id>
T1445

> <smiles>
COc1ccc2cccc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,HTR2B,HTR2C,HTR2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine-derivative receptor (family A GPCR)","Monoamine receptor","Melatonin receptor","Serotoni
n receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor guanylyl cyclase (RGC) family","Melatonin receptors","5-Hydroxytryptamine receptors","Nitric oxide (NO)-sensitive (soluble) gua
nylyl cyclase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","S
erotonin receptors"}

> <broad_targets>
{HTR2A,HTR2B,HTR2C,MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{Agomelatine,138112-76-2,138112762,Valdoxan,Thymanax,N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide,N(2(7Methoxynaphthalen1yl)ethyl)acetamide,N-(2-(7-methoxynaphthalen-1-yl)ethyl)acetamide,N(2(7methox
ynaphthalen1yl)ethyl)acetamide,S20098,Melitor,S-20098,AGO-178,AGO178,"Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-","Acetamide, N(2(7methoxy1naphthalenyl)ethyl)","S 20098",N-(2-(7-Methoxyna,N(2(7
Methoxyna,T1445,S1243}

> <pdid>
PD009296

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{82148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   11.6934    3.7454    0.0000 C   0  0
   10.3951    2.9942    0.0000 N   0  0
   10.3965    1.4942    0.0000 C   0  0
    9.0982    0.7430    0.0000 C   0  0
    7.7983    1.4917    0.0000 N   0  0
    7.7970    2.9918    0.0000 C   0  0
    9.0954    3.7430    0.0000 C   0  0
    6.4981    0.7422    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 N   0  0
    1.3117   -5.2360    0.0000 C   0  0
    1.3039   -3.7360    0.0000 O   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.9109   -5.2229    0.0000 C   0  0
    7.7957   -1.5087    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
  9 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17065

> <plate>
PLATE 002

> <well>
K9

> <supplier_cmpd_name>
Avitinib

> <ctcr_id>
11540

> <supplier_cmpd_id>
T3024

> <smiles>
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)F

> <pd_targets>
{JAK2,JAK3,EGFR,JAK1,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Tec family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type I RTKs: ErbB (ep
idermal growth factor) receptor family","Tec family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Disease,Mitotic,"Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Mitotic G1 phase and G1/S transition","Signaling by 
Interleukins","GPCR downstream signalling","Interferon Signaling","Leishmania infection","G1 Phase","Interleukin-2 family signaling","G alpha (q) signalling events","Antiviral mechanism by IFN-stimula
ted genes","Parasite infection","Cyclin D associated events in G1","Interleukin-15 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Leishmania phagocytosis","
EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Avitinib,Abivertinib,1557267-42-1,1557267421,AC0010,AC0010MA,EX-ACEA0010,EXACEA0010,ACEA100610,"Abivertinib (USAN)","1557267-42-1 (free base)","1557267421 (free base)",AC-0010,A610,"Avitinib (AC0010)
","Avitinib free base",UNII-CER0OPG92L,UNIICER0OPG92L,CER0OPG92L,"avitinib (superceded INN)",CHEMBL4297865,SC,T3024}

> <pdid>
PD053571

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72734520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 O   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21  6  1  0
 21  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17066

> <plate>
PLATE 002

> <well>
K10

> <supplier_cmpd_name>
Zolmitriptan

> <ctcr_id>
3086

> <supplier_cmpd_id>
T1092

> <smiles>
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12

> <pd_targets>
{HTR1E,HTR1F,HTR1A,HTR1D,HTR1B,ADRA2A,ADRA2B,ADRA2C,DRD2,HTR7,HTR2A,HTR2B,KMT2A}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Serotonin receptor","Adrenergic rec
eptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","5-Hydroxytryptamine receptors","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Infectious disease","RNA Polymerase II Transcription","GPCR ligand binding","Leishmania infection","Generic Transc
ription Pathway","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Amine ligand-binding receptors","Anti-inflammatory response fav
ouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines produc
tion","Dopamine receptors"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{zolmitriptan,139264-17-8,139264178,Zomig,Zomigoro,Zomigon,Flezol,311C90,Zomig-ZMT,ZomigZMT,C16H21N3O2,UNII-2FS66TH3YW,UNII2FS66TH3YW,(S)-4-(3-(2-Dimethylamino-ethyl)-1H-indol-5-ylmethyl)-oxazolidin-2
-one,(S)4(3(2Dimethylaminoethyl)1Hindol5ylmethyl)oxazolidin2one,"Zolmitriptan (Zomig)",(S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl),(S)4((3(2(dimethylamino)ethyl)1Hindol5yl),T1092,S1649,SAM001246
841,1505281,Zolmitriptan,Zolmitriptan,CPD000449310,ZOLMITRIPTAN}

> <pdid>
PD000525

> <targets>
{Others}

> <classes>
{"Neuronal Signaling",antimigraine,"5HT[1B/1D] agonist"}

> <pubchem_cids>
{60857}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    6.4856   -5.2633    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.7527    4.8444    0.0000 O   0  0
   -8.2392    2.2971    0.0000 C   0  0
   -9.7103    1.9996    0.0000 C   0  0
  -10.1891    0.5772    0.0000 C   0  0
  -11.6601    0.2797    0.0000 C   0  0
  -12.1386   -1.1419    0.0000 C   0  0
  -12.6524    1.4046    0.0000 C   0  0
   -9.2308    3.4229    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 24 34  1  1
 34 35  1  0
 35 19  1  0
 19 36  1  6
 18 37  1  0
 37 38  1  0
 15 38  1  1
 18 39  1  1
 16 40  1  0
 40 41  1  0
 41 13  1  0
 16 42  1  1
 14 43  1  0
 14 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17067

> <plate>
PLATE 002

> <well>
K11

> <supplier_cmpd_name>
Ginsenoside Rh2

> <ctcr_id>
11521

> <supplier_cmpd_id>
T2959

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{"Ginsenoside Rh2",78214-33-2,78214332,"(20S)-ginsenoside Rh2","(20S)ginsenoside Rh2","20(S)-Ginsenoside Rh2","20(S)Ginsenoside Rh2",Ginsenoside-Rh2,GinsenosideRh2,20(S)-Ginsenoside,20(S)Ginsenoside,C
HEBI:77147,UNII-0JU44A5KWG,UNII0JU44A5KWG,0JU44A5KWG,C36H62O8,"20S-Ginsenoside Rh2","20SGinsenoside Rh2",20(S)-Ginsenoside-RH2,20(S)GinsenosideRH2,(S)Ginsenoside-Rh2,(S)GinsenosideRh2,(20R)Ginsenosi,T
2959,T3813}

> <pdid>
PD052637

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    9.4554   -1.3402    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    0.7452   -1.5536    0.0000 C   0  0
    1.4899   -2.8569    0.0000 C   0  0
    0.7346   -4.1529    0.0000 C   0  0
   -0.7654   -4.1467    0.0000 C   0  0
   -1.5101   -2.8447    0.0000 C   0  0
   -0.7548   -1.5474    0.0000 C   0  0
   -1.6852   -0.3709    0.0000 C   0  0
   -1.3455    1.0901    0.0000 O   0  0
    0.0086    1.7354    0.0000 C   0  0
   -0.0968    3.2328    0.0000 C   0  0
    1.1460    4.0727    0.0000 C   0  0
    2.4948    3.4164    0.0000 C   0  0
    3.7400    4.2542    0.0000 C   0  0
    5.0886    3.5956    0.0000 C   0  0
    5.1920    2.0992    0.0000 O   0  0
    6.3331    4.4329    0.0000 O   0  0
    2.6008    1.9201    0.0000 C   0  0
    1.3574    1.0791    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 26  8  1  0
 26 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17068

> <plate>
PLATE 002

> <well>
K12

> <supplier_cmpd_name>
Olopatadine hydrochloride

> <ctcr_id>
7838

> <supplier_cmpd_id>
T1170

> <smiles>
Cl.CN(C)CC\C=C\1c2ccccc2COc3ccc(CC(O)=O)cc13

> <pd_targets>
{HRH1,HRH2,HRH3,S100A1,S100A12,S100B,S100A13,S100A2,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor","Other nuclear protein"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Signaling by GPCR","Infectious disease","Innate Immune System","GPCR ligand binding","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Regulation of TLR by endogenous ligand","Toll Like Receptor 5 (TLR5) Cascade","Amine ligand-binding receptors","Anti-inflammatory re
sponse favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB by pho
sphorylation and activation of IKKs complex","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{HRH1,S100A1,S100A12,S100A13,S100A2,S100B}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{SCHEMBL122589,AKOS025401378,AC-1339,AC1339,SW197771-3,SW1977713,A807652,T1170,S2494,"Olopatadine hydrochloride","Olopatadine HCl"}

> <pdid>
PD009730

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{21893738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    3.8934   -5.2570    0.0000 C   0  0  2  0  0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -5.2141   -7.4949    0.0000 Cl  0  0
   -2.6108   -6.0040    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
    2.5944   -6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 22 28  1  0
 11 29  1  0
 29 30  1  0
  3 31  1  0
  1 32  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17069

> <plate>
PLATE 002

> <well>
K13

> <supplier_cmpd_name>
AZD3759

> <ctcr_id>
11537

> <supplier_cmpd_id>
T3659

> <smiles>
[C@H]1(CN(CCN1C(=O)Oc1c(cc2c(c1)c(ncn2)Nc1c(c(ccc1)Cl)F)OC)C)C

> <pd_targets>
{SRC,EGFR,ERBB2,ERBB3,ERBB4,KCNH2,KDR,DRD2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Kinase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","TK p
rotein kinase group","Voltage-gated potassium channel","Monoamine receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Dopamine 
receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","G protein-coupled receptors","Receptor kinases","Potassium channels","Dopamine receptors","TK: Tyrosine kinase","Voltage-g
ated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by Receptor Tyrosine Kinases","Cardiac conduction","Signaling by GPCR","Signaling by NTRKs","Phase 3 - rapid repolarisation","Signaling by VEGF",
"GPCR ligand binding","GPCR downstream signalling","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Signalling to ERKs","VEGFR
2 mediated cell proliferation","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to RAS","Dopamine receptors","EGFR Transactivation by Gastrin","p38MAPK e
vents"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD3759,1626387-80-1,1626387801,AZD-3759,zorifertinib,"AZD 3759",UNII-67SX9H68W2,UNII67SX9H68W2,CHEMBL3623290,67SX9H68W2,SCHEMBL16010006,GTPL10456,EX-A720,EXA720,AMY10302,BDBM50123453,MFCD29058564,NS
C788121,NSC800978,s7971,AKOS027327321,ZINC221149242,CCG-269329,CCG269329,CS-5029,CS5029,DB14795,NS,T4249,T3659,"AZD3759 hydrochloride"}

> <pdid>
PD012284

> <targets>
{EGFR,"EGFR (exon 19Del)","EGFR (L858R)","EGFR (WT)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{78209992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
   -6.2372  -12.2010    0.0000 O   0  0
   -6.6985  -10.7737    0.0000 C   0  0
   -5.3133  -15.0561    0.0000 O   0  0
   -6.7801  -14.7419    0.0000 C   0  0
   -2.3729  -15.6816    0.0000 O   0  0
   -0.9053  -15.9916    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8032   -5.7203    0.0000 F   0  0
    4.0524   -4.4203    0.0000 F   0  0
    3.3030   -5.7195    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 23  1  0
 21 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17070

> <plate>
PLATE 002

> <well>
K14

> <supplier_cmpd_name>
TG6-10-1

> <ctcr_id>
12050

> <supplier_cmpd_id>
T2428

> <smiles>
C(=O)(/C=C/c1cc(c(c(c1)OC)OC)OC)NCCn1c(cc2ccccc12)C(F)(F)F

> <pd_targets>
{HTR2B,HTR2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G610,TG6-10-1,TG6101,1415716-58-3,1415716583,CHEMBL3264204,BCP16857,EX-A2407,EXA2407,BDBM50016950,MFCD29472234,NSC792867,ZINC169347551,CS-4637,CS4637,NSC-792867,NCGC00484068-01,NCGC0048406801,AS-5599
3,AS55993,HY-16978,HY16978,A15968,T2428}

> <pdid>
PD012390

> <targets>
{5-HT2B}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{71499384}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0  2  0  0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -5.2141   -7.4949    0.0000 Cl  0  0
   -2.6108   -6.0040    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
   10.2911   -2.2459    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 24 28  1  0
 23 29  1  0
 12 30  1  0
 30 31  1  0
  4 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17071

> <plate>
PLATE 002

> <well>
K15

> <supplier_cmpd_name>
AZD3759 hydrochloride

> <ctcr_id>
11557

> <supplier_cmpd_id>
T4249

> <smiles>
C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C.Cl

> <pd_targets>
{SRC,EGFR,ERBB2,ERBB3,ERBB4,KCNH2,KDR,DRD2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Kinase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","TK p
rotein kinase group","Voltage-gated potassium channel","Monoamine receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Dopamine 
receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","G protein-coupled receptors","Receptor kinases","Potassium channels","Dopamine receptors","TK: Tyrosine kinase","Voltage-g
ated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by Receptor Tyrosine Kinases","Cardiac conduction","Signaling by GPCR","Signaling by NTRKs","Phase 3 - rapid repolarisation","Signaling by VEGF",
"GPCR ligand binding","GPCR downstream signalling","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Signalling to ERKs","VEGFR
2 mediated cell proliferation","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to RAS","Dopamine receptors","EGFR Transactivation by Gastrin","p38MAPK e
vents"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"ZD3759 HYDROCHLORID",UNII-05Z3WK3SO6,UNII05Z3WK3SO6,05Z3WK3SO6,1626387-81-2,1626387812,"AZD3759 hydrochloride","AZD-3759 hydrochloride","Zorifertinib HCl",SCHEMBL16009548}

> <pdid>
PD012284

> <targets>
{EGFR,"EGFR (exon 19De)","EGFR (L858R)","EGFR (wt)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{78322366}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   10.1943   -2.7559    0.0000 H   0  3
    7.6943   -2.7559    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -4.2480   -7.0110    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 16 24  1  0
 24 13  1  0
 24 25  2  0
 25 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17072

> <plate>
PLATE 002

> <well>
K16

> <supplier_cmpd_name>
Naratriptan

> <ctcr_id>
1837

> <supplier_cmpd_id>
T6602

> <smiles>
[H+].[Cl-].CN[S](=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

> <pd_targets>
{HTR1B,HTR1D,HTR1F,HTR1A,HTR1E}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{"NARATRIPTAN HYDROCHLORIDE",143388-64-1,143388641,Amerge,"Naratriptan HCl",Naramig,GR-85548A,GR85548A,"GR 85548A","Naratriptan (hydrochloride)",UNII-10X8X4P12Z,UNII10X8X4P12Z,"GR-85548A hydrochloride
","GR85548A hydrochloride",10X8X4P12Z,MFCD08141821,DSSTox_CID_28990,DSSToxCID28990,DSSTox-CID-28990,"DSSTox CID 28990",DSSTox_RID_83255,DSSToxRID83255,DSSTox-RID-83255,"DSSTox RID 83255",DSSTox_GSID_4
9064,DSSToxGSID49064,DSSTox-GSID-49064,"DSSTox GSID 49064",CHEBI:,T6602,S1488,S1506,Naratriptan,Naratriptan,"Perindopril Erbumine"}

> <pdid>
PD009622

> <targets>
{"5-HT Receptor",RAAS}

> <classes>
{"Endocrinology & Hormones","Neuronal Signaling"}

> <pubchem_cids>
{60875,25137850}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
   -0.7989  -10.4446    0.0000 O   0  0
    0.6283   -9.9829    0.0000 C   0  0
    1.8407  -10.8662    0.0000 O   0  0
    0.6303   -8.4829    0.0000 C   0  0  2  0  0  0
   -0.7889   -8.0383    0.0000 C   0  0  1  0  0  0
   -1.6789   -9.2299    0.0000 C   0  0  1  0  0  0
   -3.1789   -9.2189    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0  2  0  0  0
   -0.6995   -4.0679    0.0000 C   0  0  1  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 O   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.6686   -0.1382    0.0000 O   0  0
    0.7668   -4.3843    0.0000 O   0  0
    1.2257   -5.8132    0.0000 O   0  0
    1.8398   -7.5957    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 16  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 15  1  0
 29 30  1  6
 25 31  1  6
 23 32  1  6
 22 33  1  6
 15 34  1  1
 10 35  1  6
  9 36  1  6
  4 37  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17073

> <plate>
PLATE 002

> <well>
K17

> <supplier_cmpd_name>
Cyasterone

> <ctcr_id>
11541

> <supplier_cmpd_id>
T3870

> <smiles>
O1C(=O)[C@H]([C@@H]([C@H]1C)C[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@@]4([C@H]3CC[C@]12C)C)O)O)O)O)O)C

> <pd_targets>
{ECR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cyasterone,Cyasteron,CHEBI:29012,"cyasterone group",AI3-44890,AI344890,SCHEMBL990321,CHEMBL494249,"Cyasterone, >=98 (HPLC)",DTXSID60937843,HY-N0211,HYN0211,ZINC8214375,BDBM50414645,LMST01040153,s9414
,AKOS015896829,CCG-269858,CCG269858,CS-0008256,CS0008256,N2179,C08816,Q27104031,T3870}

> <pdid>
PD065182

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119444}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7972    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.3946   10.0295    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    9.8644    9.2232    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 24  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17074

> <plate>
PLATE 002

> <well>
K18

> <supplier_cmpd_name>
Paliperidone

> <ctcr_id>
11177

> <supplier_cmpd_id>
T0076

> <smiles>
Cc1c(CCN2CCC(CC2)c2noc3c2ccc(F)c3)c(=O)n2CCCC(O)c2n1

> <pd_targets>
{DRD2,HTR2A,KCNH2,SCN5A,KCND3,HRH1,ADRA1A,ADRA1B,DRD4,HTR1D,DRD3,HTR2C,ADRA2A,ADRA2B,ADRA2C,HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Dopamine receptor","Serotonin receptor","Histamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Voltage-gated sodium channels","Histamin
e receptors",Adrenoceptors,"Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology",Disease,"Signaling by GPCR","Cardiac conduction","Nervous system development","Infectious disease","GPCR ligand binding","Phase 3 - 
rapid repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Leishmania parasite growth and s
urvival","Amine ligand-binding receptors","Interaction between L1 and Ankyrins","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors","Histami
ne receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Paliperidone,144598-75-4,144598754,9-Hydroxyrisperidone,9Hydroxyrisperidone,Invega,C23H27FN4O3,RO76477,PALLIPERIDONE,R-76477,R76477,CHEMBL1621,RO-76477,CHEBI:83804,"144598-75-4 (free base)","14459875
4 (free base)",MFCD00871802,"9-hydroxy risperidone","9hydroxy risperidone","R 76477","HSDB 8148",UNII-838F01T721,UNII838F01T721,Paliperidone/I,T0076}

> <pdid>
PD009928

> <targets>
{5-HT,¦Â-adrenergic receptor,Dopamine,H1 receptor,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{115237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8788   -1.4412    0.0000 C   0  0
    4.8834   -2.5550    0.0000 C   0  0
    4.3416   -0.0143    0.0000 C   0  0
    5.3458   -1.1283    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  8  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17075

> <plate>
PLATE 002

> <well>
K19

> <supplier_cmpd_name>
PP1

> <ctcr_id>
4913

> <supplier_cmpd_id>
T6196

> <smiles>
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C

> <pd_targets>
{PDGFRA,CSNK1D,CSK,CDC42BPA,FLT3,ABL1,BLK,EPHA2,CLK4,SRC,NTRK3,FRK,LIMK1,KIT,INSR,EGFR,KDR,FYN,PRKACA,RPS6KB1,MTOR,LCK,MAPK9,KDM4E,AMPC,RET,CLK2,MAP3K20,LYN,BTK,NTRK2,FGFR3,HTT,RORC,CSNK1A1,MARK2,FLT1
,ERBB4,TEK,ROCK2,WNK1,RPS6KA3,PLK4,RIPK2,CSF1R,AKT3,ERBB2,PRKD3,SLK,YES1,AURKB,LMNA,TAOK1,SRMS,PTK6,FLT4,HPGD,RPL19A,PRKD2,ROCK1,MAPK14,STK3,ALDH1A1,MAP4K4,IRAK4,FGFR1,ROS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other nuclear protein",Kinase,Eraser,Hydrolase,"Nuclear receptor",Oxidoreductase,"Protein Kinase","Lysine demethylase","Nu
clear hormone receptor subfamily 1","TK protein kinase group","CK1 protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase group","Atypical protein kinase grou
p","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","Tyrosine protein kinase PDGFR family"
,"CK1 protein kinase CK1 family","Tyrosine protein kinase Csk family","AGC protein kinase DMPK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinas
e Eph family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","TKL protein kinase LISK family","Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","Tyrosi
ne protein kinase VEGFR family","AGC protein kinase PKA family","AGC protein kinase RSK family","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ret fam
ily","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase FGFR family","Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase CAMK1 famil
y","Tyrosine protein kinase Tie family","Other protein kinase Wnk family","Other protein kinase PLK family","TKL protein kinase RIPK family","AGC protein kinase AKT family","CAMK protein kinase PKD fa
mily","STE protein kinase STE20 family","Other protein kinase AUR family","TKL protein kinase IRAK family","Tyrosine protein kinase Sev family","AGC protein kinase GEK subfamily","TKL protein kinase L
IMK subfamily","Tyrosine protein kinase SrcA","AGC protein kinase p70 subfamily","Atypical protein kinase FRAP subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","CAMK p
rotein kinase MARK subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase RSK subfamily","STE protein kinase SLK subfamily","STE protein kinase TAO subfamily","Tyrosine protein kinase Srm"
,"CMGC protein kinase p38 subfamily","STE protein kinase MST subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Receptor kinases","CK1: Casein kinase 1","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kin
ases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Prostaglandin synthases","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","DMPK family","CLK family","TKL: Tyrosine kina
se-like","Protein kinase A (PKA) family","RSK family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Mitogen-activated protein kinases (MAP kinases)","CAMK-like (CAMKL) family","Othe
r protein kinases","Akt (Protein kinase B","PKB) family","Protein kinase D (PKD) family","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","GEK subfamily","LIM 
domain kinase (LISK) family","p70 subfamily","FRAP subfamily","JNK subfamily","Mixed Lineage Kinase (MLK) family","MARK subfamily","Rho kinase","Wnk family","RSK subfamily","Polo-like kinase (PLK) fam
ily","Receptor interacting protein kinase (RIPK) family","SLK subfamily","Aurora kinase (Aur) family","TAO subfamily","p38 subfamily","MST subfamily","MSN subfamily","Interleukin-1 receptor-associated
 kinase (IRAK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Csk family","Abl family","Src family","Type XIII RTKs: Ephrin receptor family","Type VII RTKs: Neurotrophin receptor/Trk 
family","LIMK subfamily","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"
,"Type XIV RTKs: RET","MLK subfamily","Tec family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Transport of small molecules",Metabolism,"Cellular responses to
 external stimuli","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcrip
tion","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","MTOR signalling","Innate Immune System","Transmission across Chemical Synapses","MAPK family sign
aling cascades","Ion channel transport","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hippo","Biological oxidations","Cellular responses to stress","Signaling by PD
GFR in disease","Mitotic G2-G2/M phases","Oncogenic MAPK signaling","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","PIP3 ac
tivates AKT signaling","Signaling by KIT in disease","GPCR downstream signalling","Signaling by VEGF","HIV Infection","mTORC1-mediated signalling","Toll-like Receptor Cascades","Signaling by FGFR in d
isease","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","MAPK1/MAPK3 signaling","Stimuli-sensing channels","Sphingolipid metabolism","M Phase","Signaling
 by PTK6","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular Senescence","Drug resistance of PDGFR 
mutants","G2/M Transition","Signaling by RAS mutants","Insulin receptor signalling cascade","Parasite infection","Transcriptional regulation by RUNX1","EPH-Ephrin signaling","Signaling by NTRK1 (TRKA)
","Signaling by NTRK3 (TRKC)","PTEN Regulation","Semaphorin interactions","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","VEGFA-VEGFR2 P
athway","Host Interactions of HIV factors","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) Cascade","RET signaling","Leishmania parasite growth and survival","Signaling by FGFR3 in d
isease","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Signaling by AMER1 mutants","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic even
ts","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Mitotic Metaphase and Anaphase","PTK6 Down-Regulation","G1 Phase","Biosynthesis of DHA-derived S
PMs","Ethanol oxidation","Oxidative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","Imatinib-resistant PDGFR mutants","Centrosome maturation","Signali
ng downstream of RAS mutants","IRS-mediated signalling","Leishmania phagocytosis","RUNX1 regulates transcription of genes involved in BCR signaling","EPHA-mediated growth cone collapse","Signalling to
 ERKs","Activated NTRK3 signals through PI3K","Regulation of PTEN stability and activity","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signa
ling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","MyD88 casca
de initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","Regulation of MECP2 e
xpression and activity","RUNX3 Regulates Immune Response and Cell Migration","Truncations of AMER1 destabilize the destruction complex","VEGF binds to VEGFR leading to receptor dimerization","Post NMD
A receptor activation events","Mitotic Anaphase","Cyclin D associated events in G1","Biosynthesis of D-series resolvins","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Loss
 of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","FCGR3A-mediated phagocytosis","Signalling to RAS","Sema4D induced cell migration and growth-cone coll
apse","EGFR Transactivation by Gastrin","Nef and signal transduction","Regulation of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clat
hrin adapters","MAP kinase activation","FCGR3A-mediated IL10 synthesis","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Long-term potentiation","Separation of Sister Chromatids",
"Nuclear Envelope (NE) Reassembly","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","Loss of Nlp from mitotic centrosomes","p38MAPK events","Regu
lation of TP53 Degradation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK 
activation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{HCK,RET}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{172889-26-8,172889268,PP1,"PP 1","1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1(tertButyl)3(ptolyl)1Hpyrazolo(3,4d)pyrimidin4amine","1-tert-butyl-3-(4-methylphenyl)-1h-pyrazolo(3
,4-d)pyrimidin-4-amine","1tertbutyl3(4methylphenyl)1hpyrazolo(3,4d)pyrimidin4amine","1-ter-butyl-3-p-tolyl-1h-pyrazolo(3,4-d)pyrimidin-4-ylamine","1terbutyl3ptolyl1hpyrazolo(3,4d)pyrimidin4ylamine",CH
EMBL306380,1-tert-butyl-3-,1tertbutyl3,T6196,1397,EI-275,S7060}

> <pdid>
PD008408

> <targets>
{Src,"Src family",Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1400}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.1100   -3.2797    0.0000 O   0  0
    8.8096   -4.0274    0.0000 C   0  0
    8.8075   -5.5274    0.0000 O   0  0
    7.5114   -3.2743    0.0000 C   0  0
    7.5114   -1.7743    0.0000 C   0  0
    6.2124   -1.0243    0.0000 C   0  0
    4.9133   -1.7743    0.0000 C   0  0
    4.9133   -3.2743    0.0000 C   0  0
    6.2124   -4.0243    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20  6  1  0
 20  9  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17076

> <plate>
PLATE 002

> <well>
K20

> <supplier_cmpd_name>
Rizatriptan benzoate

> <ctcr_id>
2902

> <supplier_cmpd_id>
T1512

> <smiles>
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.OC(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015855933,AB07521,"Rizatriptan benzoate",145202-66-0,145202660,Maxalt,"Rizatriptan (benzoate)",Maxalt-MLT,MaxaltMLT,"MK 462",MK-462,MK462,MK-0462,MK0462,UNII-WR978S7QHH,UNIIWR978S7QHH,WR978S7QHH,
"Rizatriptan Benzoate (Maxalt)","MK 0462","Rizatriptan-d6 Benzoate","Rizatriptand6 Benzoate","L 705126",L,T1512,SAM001246615,1505189,CPD000525252,"RIZATRIPTAN BENZOATE"}

> <pdid>

> <targets>
{}

> <classes>
{antimigraine,"5HT-1B/1D agonist"}

> <pubchem_cids>
{77997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -0.2290   -5.5067    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
   -2.1584   -3.7671    0.0000 C   0  0
   -1.6957   -5.1937    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.1957   -0.1733    0.0000 Cl  0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  5  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17077

> <plate>
PLATE 002

> <well>
K21

> <supplier_cmpd_name>
PP2

> <ctcr_id>
4439

> <supplier_cmpd_id>
T6266

> <smiles>
CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13

> <pd_targets>
{RPL19A,SRC,APE1,LCK,EPHB2,FYN,SMN1,MAP2K2,TNK2,SIK2,ACVR1,HCK,RIPK2,CSK,ABL1,MAPK14,MAPK9,CYP2C19,CLK4,MELK,MAP2K1,PDGFRA,CSNK1D,PRKACA,MAPK8,CSNK1A1,BTK,CDK8,EGFR,CYP2C9,CYP1A2,CDK5,MAPK10,KDR,PDGFR
B,DAPK3}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Kinase,Protease,Reader,"Cytochrome P450","Protein Kinase","Metallo protease","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","
Cytochrome P450 family 1","TK protein kinase group","Metallo protease MH clan","Tudor domain","STE protein kinase group","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase gro
up","Cytochrome P450 family 2C","CK1 protein kinase group","AGC protein kinase group","Cytochrome P450 family 1A","Tyrosine protein kinase Src family","Metallo protease M18 family","Tyrosine protein k
inase Eph family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","TKL protein kinase RIPK family","Tyrosine p
rotein kinase Csk family","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","Cytochrome P450 2C19","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","CK1 pro
tein kinase CK1 family","AGC protein kinase PKA family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","Tyrosine protein kinase EGFR family","Cytochrome P450 2C9","Cytochrome P4
50 1A1","Tyrosine protein kinase VEGFR family","CAMK protein kinase DAPK family","Tyrosine protein kinase SrcA","CAMK protein kinase QIK subfamily","TKL protein kinase STKR1","CMGC protein kinase p38 
subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-depe
ndent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","CYP1 family","TK: Tyrosi
ne kinase","STE7 family","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","CLK family","Casein kinase 1 (CK1) family","Protein kinase A (PKA) fa
mily","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","QIK subfamily","Receptor serine/threoni
ne kinase (RSTK) family","Receptor interacting protein kinase (RIPK) family","p38 subfamily","JNK subfamily","MELK subfamily","CDK8 subfamily","CDK5 subfamily","Src family","Type XIII RTKs: Ephrin rec
eptor family","Ack family","Type I receptor serine/threonine kinases","Csk family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Metabolism of RNA","Immune System",Metabolism,"Cell Cycle","Gene expression (Transcription)","Programmed Cell Death","Signaling by Receptor Tyro
sine Kinases","Infectious disease","Nervous system development","Metabolism of non-coding RNA","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers"
,"Biological oxidations",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Apoptosis,"Signaling by NTRKs","HIV Infection","Axon guidance","sn
RNP Assembly","Toll-like Receptor Cascades","Oncogenic MAPK signaling","Leishmania infection","Phase I - Functionalization of compounds","Signaling by PDGFR in disease","Mitotic G2-G2/M phases","Signa
ling by WNT in cancer","Signaling by NOTCH1 in Cancer","GPCR downstream signalling","Generic Transcription Pathway","Signaling by VEGF","PIP3 activates AKT signaling","Caspase activation via extrinsic
 apoptotic signalling pathway","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Parasite infectio
n","Cytochrome P450 - arranged by substrate type","Drug resistance of PDGFR mutants","G2/M Transition","Signaling by AMER1 mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G alpha (q) 
signalling events","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","Caspase activation via Dependence Receptors in the absence of ligand","Sig
nalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","EPHB-mediated forward signaling","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","L
eishmania phagocytosis",Xenobiotics,"Imatinib-resistant PDGFR mutants","Centrosome maturation","Truncations of AMER1 destabilize the destruction complex","Constitutive Signaling by NOTCH1 HD+PEST Doma
in Mutants","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to RAS","
Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signal transduction","Prolonged ERK activation events","MAP kinase activation","FCGR3A-mediated
 phagocytosis","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","Aromatic amines can be N-hydroxylated or N-
dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","p38MAPK events","Nef Mediated CD4 Down-regulation","Frs2-mediated activation","activated TAK1 mediates p38 MAPK activation
","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,LCK,RIPK2,SRC}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{172889-27-9,172889279,pp2,"PP 2","1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1(tertbutyl)3(4chlorophenyl)1Hpyrazolo(3,4d)pyrimidin4amine","AG 1879","1-tert-butyl-3-(4-chl
orophenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1tertbutyl3(4chlorophenyl)1Hpyrazolo(3,4d)pyrimidin4amine","1-tert-butyl-3-(4-chlorophenyl)pyrazolo(3,4-d)pyrimidin-4-amine","1tertbutyl3(4chlorophenyl
)pyrazolo(3,4d)pyrimidin4amine","AGL 1879",T6266,EI-297,1407,S7008,PP2}

> <pdid>
PD010654

> <targets>
{Src,"Src family"}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{4878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.5987   -4.3657    0.0000 H   0  3
    5.0987   -4.3657    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -0.0924  -10.6092    0.0000 N   0  0
   -0.5539  -12.0365    0.0000 S   0  0
   -2.0531  -12.0383    0.0000 C   0  0
   -3.0552  -13.1544    0.0000 C   0  0
   -4.5229  -12.8446    0.0000 C   0  0
   -4.9884  -11.4187    0.0000 C   0  0
   -3.9863  -10.3026    0.0000 C   0  0
   -2.5186  -10.6124    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17078

> <plate>
PLATE 002

> <well>
K22

> <supplier_cmpd_name>
Ziprasidone

> <ctcr_id>
4266

> <supplier_cmpd_id>
T0031L2

> <smiles>
[H+].[Cl-].Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45

> <pd_targets>
{DRD2,ADRA1A,ADRA1B,ADRA1D,H1-0,HTR2C,SLC6A4,HTR1A,HRH1,MAPT,DRD3,SCN10A,HTR2A,ADRB2,ADRA2C,ADRB1,GABRA1,CHRM3,KCNH2,CCK,CYSLTR1,OPRD1,HTR1D,CHRM1,NET,HTR7,DRD4,HTR1E,ADRA2A,OPRK1,TBXA2R,CHRM4,HTR1B,H
TR3A,CHRM2,SIGMAR1,HTR6,CACNA1C,CHRM5,ADRA2B,TGR,RORC,SLC6A3,OPRM1,ARRB1,CCKBR,TAC1,HTR2B,HTR3B,HTR3C,HTR3D,HTR3E,MTOR,DRD5,HTR5A}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Transporter,"Other cytosolic protein","Ion channel","Secreted protein",Enzyme,"Transcription factor","Unclassified protein","Family A G protein-coupled rec
eptor","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated ion channel","Nuclear receptor",Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Vo
ltage-gated sodium channel","GABA-A receptor","Potassium channels","Peptide receptor (family A GPCR)","5HT3 receptor","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1","Protein Ki
nase","Monoamine receptor","SLC06 neurotransmitter transporter family","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 1 group F","Atypical protein kinase group","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Histamine receptor","Acetylcholine receptor","Leukotriene receptor
","Opioid receptor","Prostanoid receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cholecystokinin receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfami
ly"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Ligand-gated ion channels","Sigm
a receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Dopamine receptors","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Histamine receptors","Voltage-gated sod
ium channels",Adrenoceptors,"GABA<sub>A</sub> receptors","Acetylcholine receptors (muscarinic)","Potassium channels","Leukotriene receptors","Opioid receptors","Prostanoid receptors","5-HT<sub>3</sub>
 receptors","Voltage-gated calcium channels","1F. Retinoic acid-related orphans","Cholecystokinin receptors",Atypical,"Monoamine transporter subfamily","Voltage-gated potassium channels","Phosphatidyl
 inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Neuronal System",Disease,"Developmental Biology","Muscle contraction","Gene expression (Transcription)","Signaling by GPCR","Cellular r
esponses to stress","Transmission across Chemical Synapses","Infectious disease","Nervous system development","Cardiac conduction","RNA Polymerase II Transcription","Disorders of transmembrane transpo
rters","Diseases of signal transduction by growth factor receptors and second messengers","GPCR ligand binding","Cellular Senescence","Neurotransmitter clearance","Neurotransmitter receptors and posts
ynaptic signal transmission","Leishmania infection","Axon guidance","Phase 3 - rapid repolarisation","Generic Transcription Pathway","SARS-CoV Infections","SLC transporter disorders","GPCR downstream 
signalling","Oncogenic MAPK signaling","Class A/1 (Rhodopsin-like receptors)","DNA Damage/Telomere Stress Induced Senescence","Serotonin clearance from the synaptic cleft","Activation of NMDA receptor
s and postsynaptic events","Leishmania parasite growth and survival","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","NCAM signa
ling for neurite out-growth","Transcriptional regulation by RUNX3","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (i) signalling events","Signaling by RAS mutants","G alpha
 (q) signalling events","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Post NMDA receptor activation events","A
nti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Eicosanoi
d ligand-binding receptors","NCAM1 interactions","RUNX3 Regulates Immune Response and Cell Migration","Opioid Signalling","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC
 and MAPK","Regulation of TP53 Activity","Dopamine receptors","Serotonin receptors","Histamine receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion",Adrenoceptors,"Muscarinic acetylcholine receptors","LTC4-CYSLTR mediated IL4 production","Prostanoid ligand receptors","G-protein activation","Tachykinin receptors bind tachykinins","Regulation 
of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR2A,HTR2C,HTR3A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW118,JAL53626GG,"Ziprasidone hydrochloride",122883-93-6,122883936,"Ziprasidone HCl",Geodon,Zeldox,"Ziprasidone (hydrochloride)",UNII-JAL53626GG,UNIIJAL53626GG,"CP 88059 (hydrochloride monohydrate
)","CP 88059","122883-93-6 (HCl)","122883936 (HCl)",C21H22Cl2N4OS,"Ziprasidone hydrochloride (US",T0031L,T0031L2,T0031,Prestw-1188,Ziprasidone,"Ziprasidone hydrochloride monohydrate","Ziprasidone  Hyd
rochloride"}

> <pdid>
PD010148

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{219099,67108352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    7.6894   -1.1304    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  8  1  0
 22 16  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17079

> <plate>
PLATE 002

> <well>
L3

> <supplier_cmpd_name>
Chlorpromazine hydrochloride

> <ctcr_id>
4361

> <supplier_cmpd_id>
T1384

> <smiles>
[Cl-].C[NH+](C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS000595399,SMR000149922,Opera_ID_1263,OperaID1263,Opera-ID-1263,"Opera ID 1263",HMS2234H07,HMS3370H01,(3-(2-Chloro-phenothiazin-10-yl)-propyl)-dimethyl-ammonium,(3(2Chlorophenothiazin10yl)propyl)di
methylammonium,Plegomazin,Propaphenin,Hibernal,"Chlorpromazinium chloride",2-Chloro-10-(3-(dimethylamino)propyl)pheno,2Chloro10(3(dimethylamino)propyl)pheno,SAM002564196,Prestw-64,CPD000058254,"Chlorp
romazine hydrochloride"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{522335,25010312,657361,6240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3982   -1.8787    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17080

> <plate>
PLATE 002

> <well>
L4

> <supplier_cmpd_name>
Synephrine HCl

> <ctcr_id>
3511

> <supplier_cmpd_id>
T6688

> <smiles>
Cl.CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Synephrine hydrochloride",5985-28-4,5985284,"Synephrine HCl","4-(1-Hydroxy-2-(methylamino)ethyl)phenol hydrochloride","4(1Hydroxy2(methylamino)ethyl)phenol hydrochloride","Oxedrine hydrochloride","4
-(1-hydroxy-2-(methylamino)ethyl)phenol hydrochloride","4(1hydroxy2(methylamino)ethyl)phenol hydrochloride","Synephrine (hydrochloride)","Synephrine  HCl",MFCD00050,T6688,S2438}

> <pdid>
PD000201

> <targets>
{"Adrenergic Receptor",Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{42609626,22302}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -12.9883   -1.5272    0.0000 F   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 N   0  0
   -6.4824   -5.2599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17081

> <plate>
PLATE 002

> <well>
L5

> <supplier_cmpd_name>
Pimavanserin

> <ctcr_id>
11124

> <supplier_cmpd_id>
T2076

> <smiles>
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1

> <pd_targets>
{HTR2C,HTR2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"serotonin receptor inverse agonist"}

> <synonyms>
{Pimavanserin,706779-91-1,706779911,"706779 91 1",ACP-103,ACP103,"ACP 103",1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea,1(4Fluorobenzyl)3(4isobutoxybenzyl)1(1methylpiperidin
4yl)urea,"1 (4 Fluorobenzyl) 3 (4 isobutoxybenzyl) 1 (1 methylpiperidin 4 yl)urea",UNII-JZ963P0DIK,UNIIJZ963P0DIK,"UNII JZ963P0DIK","Pimavanserin free base",JZ963P0DIK,"706779-91-1 (free base)","70677
9911 (free base)","706779 91 1 (free base)","Pimavanserin (INN)",706782-28-7,706782287,"706782 28 7",Pimanavserin,methyltrimeth,T2076}

> <pdid>
PD008625

> <targets>
{5-HT2A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{10071196}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2933    0.7431    0.0000 O   0  0
   10.2933   -0.7569    0.0000 C   0  0
    8.9933   -1.5069    0.0000 C   0  0
    8.9933   -3.0069    0.0000 O   0  0
    7.6933   -0.7569    0.0000 C   0  0
    7.6933    0.7431    0.0000 O   0  0
    6.3940   -1.5065    0.0000 O   0  0
   11.5933   -1.5069    0.0000 C   0  0
   11.5933   -3.0069    0.0000 O   0  0
   12.8926   -0.7573    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17082

> <plate>
PLATE 002

> <well>
L6

> <supplier_cmpd_name>
Metoprolol tartrate

> <ctcr_id>
6107

> <supplier_cmpd_id>
T0487

> <smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_000961,Spectrum000961,Spectrum-000961,"Spectrum 000961",Prestwick0_000733,Prestwick0000733,Prestwick0-000733,"Prestwick0 000733",Prestwick1_000733,Prestwick1000733,Prestwick1-000733,"Prestwi
ck1 000733",Prestwick2_000733,Prestwick2000733,Prestwick2-000733,"Prestwick2 000733",Spectrum2_001057,Spectrum2001057,Spectrum2-001057,"Spectrum2 001057",Spectrum3_000505,Spectrum3000505,Spectrum3-000
505,"Spectrum3 000505",Spectrum4_000059,Spectrum4000059,Spectrum4-000059,"Spectrum4 000059",Spectrum5_001323,Spectrum5001323,Spectrum5-001323,"Spectrum5 001323",SCHEMBL41105,BSPBio_002029,BSPBio002029
,BSPBio-002029,"BSPBio 002029",KBioGR_000557,KBioGR000557,KBioGR-000557,"KBioGR 000557",KBioSS_001441,KBioSS001441,KBioSS-001441,"KBioSS 001441",MLS001146887,DivK1c_000008,DivK1c000008,DivK1c-000008,"
DivK1c 000008",SPECTRUM15004,1500411,"METOPROLOL TARTRATE"}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive,antianginal}

> <pubchem_cids>
{5702086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 72 75  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -12.9883   -1.5272    0.0000 F   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 N   0  0
   -6.4824   -5.2599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   24.5745   -5.2570    0.0000 C   0  0
   24.5766   -3.7570    0.0000 C   0  0
   25.8770   -3.0093    0.0000 C   0  0
   23.2784   -3.0039    0.0000 C   0  0
   23.2806   -1.5031    0.0000 O   0  0
   21.9824   -0.7500    0.0000 C   0  0
   21.9823    0.7500    0.0000 C   0  0
   20.6833    1.5000    0.0000 C   0  0
   19.3843    0.7500    0.0000 C   0  0
   18.0830    1.4977    0.0000 C   0  0
   16.7843    0.7455    0.0000 N   0  0
   15.4830    1.4932    0.0000 C   0  0
   15.4804    2.9932    0.0000 O   0  0
   14.1843    0.7409    0.0000 N   0  0
   12.8830    1.4887    0.0000 C   0  0
   11.5843    0.7364    0.0000 C   0  0
   10.2826    1.4818    0.0000 C   0  0
    8.9862    0.7273    0.0000 C   0  0
    8.9914   -0.7727    0.0000 C   0  0
    7.6950   -1.5272    0.0000 F   0  0
   10.2930   -1.5182    0.0000 C   0  0
   11.5895   -0.7637    0.0000 C   0  0
   14.1869   -0.7598    0.0000 C   0  0
   12.8902   -1.5140    0.0000 C   0  0
   12.8949   -3.0140    0.0000 C   0  0
   14.1962   -3.7599    0.0000 N   0  0
   14.2009   -5.2599    0.0000 C   0  0
   15.4929   -3.0059    0.0000 C   0  0
   15.4883   -1.5059    0.0000 C   0  0
   19.3843   -0.7500    0.0000 C   0  0
   20.6833   -1.5000    0.0000 C   0  0
   32.2776    0.7416    0.0000 O   0  0
   32.2776   -0.7584    0.0000 C   0  0  2  0  0  0
   30.9776   -1.5084    0.0000 C   0  0  1  0  0  0
   30.9776   -3.0084    0.0000 O   0  0
   29.6776   -0.7584    0.0000 C   0  0
   29.6776    0.7416    0.0000 O   0  0
   28.3783   -1.5080    0.0000 O   0  0
   33.5776   -1.5084    0.0000 C   0  0
   33.5776   -3.0084    0.0000 O   0  0
   34.8769   -0.7588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 47  1  0
 45 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 54  1  0
 40 61  1  0
 61 62  2  0
 62 37  1  0
 64 63  1  1
 64 65  1  0
 65 66  1  1
 65 67  1  0
 67 68  1  0
 67 69  2  0
 64 70  1  0
 70 71  1  0
 70 72  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17083

> <plate>
PLATE 002

> <well>
L7

> <supplier_cmpd_name>
Pimavanserin tartrate

> <ctcr_id>
8210

> <supplier_cmpd_id>
T6946

> <smiles>
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1.CC(C)COc4ccc(CNC(=O)N(Cc5ccc(F)cc5)C6CCN(C)CC6)cc4.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pimavanserin tartrate",UNII-NA83F1SJSR,UNIINA83F1SJSR,706782-28-7,706782287,Nuplazid,"ACP 103",ACP-103,ACP103,"706782-28-7 (tartrate)","706782287 (tartrate)",NA83F1SJSR,"Pimavanserin tartrate (USAN)
","Nuplazide (TN)","pimavanserin hemitartrate",DTXSID50220958,CHEBI:133014,HMS3886L06,HY-14557A,HY14557A,Pimavans,T6946,S8183,Pimavanserin}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{11672491}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    0.6137   -8.3668    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 O   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17084

> <plate>
PLATE 002

> <well>
L8

> <supplier_cmpd_name>
Deoxycorticosterone acetate

> <ctcr_id>
5551

> <supplier_cmpd_id>
T3033

> <smiles>
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <pd_targets>
{LMNA,KMT2A,MEN1,MAPT,ALDH1A1,NR3C2}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 3","Nuc
lear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modification","M Phase","Neurotr
ansmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{Percorten,Descotone,Syncort,DOXO,"11-Deoxycorticosterone, acetate","11Deoxycorticosterone, acetate",Decsterone,NSC-9567,NSC9567,"Percorten acetate","Corticosterone, acetate",Deoxycorticosteroneacetat
e,Oprea1_235801,Oprea1235801,Oprea1-235801,"Oprea1 235801",SCHEMBL1021137,"21-Hydroxyprogesterone, acetate","21Hydroxyprogesterone, acetate",NS,S4243,"Deoxycorticosterone acetate"}

> <pdid>
PD002048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3001}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 C   0  0
    1.2992    5.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17085

> <plate>
PLATE 002

> <well>
L9

> <supplier_cmpd_name>
Amisulpride

> <ctcr_id>
2986

> <supplier_cmpd_id>
T0811

> <smiles>
CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC

> <pd_targets>
{TSHR,ALOX15,FFP,LMNA,DRD2,MAPK1,DRD3,ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2B,HTR7,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR5A,HTR6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Transferase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)"
,"Protein Kinase","Glycohormone receptor","Monoamine receptor","CMGC protein kinase group","Dopamine receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Serotonin receptor","CMGC protei
n kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Glycoprotein hormone receptors",Lipoxygenases,"Dopamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Signal Transduction","Immune System","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Innate Immune System","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Toll-like Receptor Cascades","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Met
aphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mi
totic Anaphase","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and r
esolvins","Nuclear Envelope (NE) Reassembly","Dopamine receptors","MAP kinase activation","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated
 by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{amisulpride,71675-85-9,71675859,Solian,Aminosultopride,Deniban,Amisulprida,"DAN 2163",Amisulpridum,DAN-2163,DAN2163,C17H27N3O4S,"Amisulpride free base",APD421,4-Amino-N-((1-ethyl-2-pyrrolidinyl)methy
l)-5-(ethylsulfonyl)-o-anisamide,4AminoN((1ethyl2pyrrolidinyl)methyl)5(ethylsulfonyl)oanisamide,CHEBI:64045,"71675-85-9 (fr","71675859 (fr",T0811,S1280,SAM001246639,Prestw-1217,Amisulpride,CPD00044930
9}

> <pdid>
PD001316

> <targets>
{Dopamine Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{2159}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   12.8003   -0.7504    0.0000 H   0  3
   10.3003   -0.7504    0.0000 Cl  0  5
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    7.7966    0.0115    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17086

> <plate>
PLATE 002

> <well>
L10

> <supplier_cmpd_name>
Tulobuterol hydrochloride

> <ctcr_id>
3970

> <supplier_cmpd_id>
T3277

> <smiles>
[H+].[Cl-].CC(C)(C)NCC(O)c1ccccc1Cl

> <pd_targets>
{BLM,ADRB2,NFKB1,HIF1A,CHRM1,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2
","Monoamine receptor","Cytochrome P450 family 2D","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Disease,"Immune System","Cellular responses to external stimuli","Signal Transduction",Metabolism,"DNA Double-Strand Break Repair","Infectious disease","Cytokine Signaling in Immune syst
em","Cellular responses to stress","Signaling by GPCR","Biological oxidations","Homology Directed Repair","Leishmania infection","Signaling by Interleukins","Cellular response to hypoxia","GPCR ligand
 binding","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Interleukin-1 family signa
ling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombina
tion (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","AD
ORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing
 and strand exchange"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Tulobuterol hydrochloride",56776-01-3,56776013,"2-(tert-butylamino)-1-(2-chlorophenyl)ethanol hydrochloride","2(tertbutylamino)1(2chlorophenyl)ethanol hydrochloride",Hokunalin,Berachin,Lobuterol,"Tu
lobuterol HCl","Tulobuterol (hydrochloride)",C-78,C78,CHEBI:32272,MFCD00214398,NCGC00094412-02,NCGC0009441202,2-(tert-butylamino),2(tertbutylamino),1503954,TULOBUTEROL}

> <pdid>
PD013098

> <targets>
{Adrenergic Receptor,Antibiotic,Influenza Virus}

> <classes>
{beta adrenergic agonist,bronchodilator,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{41991,74764339,5702285}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17087

> <plate>
PLATE 002

> <well>
L11

> <supplier_cmpd_name>
Aniracetam

> <ctcr_id>
4317

> <supplier_cmpd_id>
T0333

> <smiles>
COc1ccc(cc1)C(=O)N2CCCC2=O

> <pd_targets>
{CYP1A2,KMT2A,MEN1,CYP2C19,BLM,CYP2C9,THRB,MAPT,KDM4E,CYP2D6,RECQL,GRIA4,GRIA3,GRIA2,GRIA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Ion channel","Cytochrome P450",Reader,"Nuclear receptor",Eraser,"Ligand-gated ion channel","Cytochrome P450 family 1",B
romodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Lysine demethylase","Ionotropic glutamate receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Nuclear hormo
ne receptor subfamily 1 group A","Jumonji domain-containing","Cytochrome P450 family 2D","AMPA receptor","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor su
bfamily 1 group A member 2","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Ligand-gated ion channels","CYP1 family","CYP2 family: drug metabolising subset","1A. Thy
roid hormone receptors","1.14.11.- Histone demethylases","Ionotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of proteins","Neuronal System","Biological oxidations","DNA Double-Strand Break Repair","Post-translational protein modification","Transmission across Chemical Syn
apses","Phase I - Functionalization of compounds","Homology Directed Repair",SUMOylation,"Neurotransmitter receptors and postsynaptic signal transmission","Asparagine N-linked glycosylation","Cytochro
me P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsy
naptic events","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Transport to the Golgi and subsequent modification",Xenobiotics,"HDR through Homologous Recombination (HRR)",
"SUMOylation of intracellular receptors","Post NMDA receptor activation events","Trafficking of AMPA receptors","ER to Golgi Anterograde Transport","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Carg
o concentration in the ER","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DRD2,GRIA1,GRIA2,GRIA3,GRIA4,HTR2A}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{RESTW117,aniracetam,72432-10-1,72432101,Draganon,Sarpul,1-(4-Methoxybenzoyl)-2-pyrrolidinone,1(4Methoxybenzoyl)2pyrrolidinone,1-(4-methoxybenzoyl)pyrrolidin-2-one,1(4methoxybenzoyl)pyrrolidin2one,Amp
amet,"Ro 13-5057","Ro 135057",1-p-Anisoyl-2-pyrrolidinone,1pAnisoyl2pyrrolidinone,1-p-anisoylpyrrolidin-2-one,1panisoylpyrrolidin2one,UNII-5L16LKN964,UNII5L16LKN964,2-Pyrrolidinone,2Pyrrolidinone,1-(4
-methoxybenzoyl),1(4methoxybenzoyl),T0333,S1281,Prestw-1178,Aniracetam}

> <pdid>
PD001087

> <targets>
{"AMPA Receptor-kainate Receptor-NMDA Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2196}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   14.3053   -0.7442    0.0000 C   0  0
   13.0040   -1.4903    0.0000 O   0  0
   12.9985   -2.9911    0.0000 C   0  0
   14.2964   -3.7431    0.0000 C   0  0
   14.2940   -5.2431    0.0000 C   0  0
   12.9938   -5.9911    0.0000 C   0  0
   11.6959   -5.2391    0.0000 C   0  0
   11.6982   -3.7390    0.0000 C   0  0
   10.3985   -2.9887    0.0000 N   0  0
   10.3984   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.8004   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17088

> <plate>
PLATE 002

> <well>
L12

> <supplier_cmpd_name>
Naftopidil

> <ctcr_id>
398

> <supplier_cmpd_id>
T0696

> <smiles>
COc1ccccc1N2CCN(CC2)CC(O)COc3cccc4ccccc34

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,CACNA1H,MAPT,MAPK1,LMNA,ADRB2,NFO,GMNN,PMP22,KMT2A,MEN1,HIF1A,HTT,KDM4E,MTOR,CYP2D6,CYP3A4,CYP2C19,ALOX15,CYP1A2,ALDH1A1,CHRM1,TP53,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Other cytosolic protein",Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor","
Voltage-gated ion channel",Kinase,Hydrolase,Reader,Eraser,"Cytochrome P450",Oxidoreductase,"Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","Protein Kinase",Bromodomain,"Lysin
e demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Monoamine receptor","CMGC protein kinase group","Jumonji domain-cont
aining","Atypical protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Glycohormone receptor","Adrenergic receptor","C
MGC protein kinase MAPK family","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1","Acetylcholine receptor","CMGC protein ki
nase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover",Adrenoceptors,
"Voltage-gated calcium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases",Atypical,"CYP2 family: drug metabolising subset","CYP3 family",Lipoxygenases,"CYP1 fam
ily","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subf
amily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System","Immune System","Cell Cycle",Disease,"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Signaling b
y GPCR","Nervous system development","Transmission across Chemical Synapses","Innate Immune System",Mitotic,"Infectious disease","Cellular responses to stress","RNA Polymerase II Transcription","Biolo
gical oxidations","Metabolism of lipids","Cell Cycle Checkpoints","GPCR ligand binding","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades",
"M Phase","Leishmania infection","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cellular response to hypoxia","Generic Transcription Pathway",
"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite 
out-growth","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","G1/S Transition","O
xygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Bios
ynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Amine ligand-binding receptors","NCAM1 interactions","Post NMDA recepto
r activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","R
egulation of MECP2 expression and activity","Regulation of TP53 Activity",Xenobiotics,"Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response",Adrenoceptors,"Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradatio
n","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acety
lcholine receptors","Stabilization of p53","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Autodegradation of
 the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{naftopidil,57149-07-2,57149072,KT-611,KT611,Flivas,Avishot,1-(4-(2-methoxyphenyl)piperazin-1-yl)-3-(naphthalen-1-yloxy)propan-2-ol,1(4(2methoxyphenyl)piperazin1yl)3(naphthalen1yloxy)propan2ol,"Naftop
idil (Flivas)",BM-15275,BM15275,CHEMBL142635,4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-piperazineethanol,4(2methoxyphenyl)alpha((1naphthalenyloxy)methyl)1piperazineethanol,NCGC000157,T06
96,S2126,SAM001246658,Naftopidil,Naftopidil,CPD000466346}

> <pdid>
PD000224

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{4418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   17.9815   -3.0026    0.0000 O   0  0
   15.4815   -3.0026    0.0000 Cl  0  0
   12.9809   -2.9892    0.0000 F   0  0
   11.6844   -3.7436    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   10.3931   -5.9981    0.0000 C   0  0
    9.0914   -5.2526    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   10.3828   -2.9981    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 20  1  0
 30 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17089

> <plate>
PLATE 002

> <well>
L13

> <supplier_cmpd_name>
Ketanserin

> <ctcr_id>
4553

> <supplier_cmpd_id>
T1066

> <smiles>
O.Cl.Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=S)Nc4ccccc4C3=O

> <pd_targets>
{CHRM1,PMP22,HPGD,CYP2D6,NPSR1,HIF1A,NS1,KDM4E,ADRA1D,ALDH1A1,CYP3A4,HSD17B10,TP53,ALOX12,DRD5,HTR1B,HTR2C,ADRA1B,SLC18A1,HTR2A,HTR2B,ADORA3,DRD2,HTR7,HTR6,HTR5A,CYP2C19,SIGMAR1,CYP2C9,HTR1F,KMT2A,MEN
1,HTR1D,ADRA2B,ADRA2C,HTR1A,ADRA1A,HTR5B,SLC18A2,MAPT,LMNA,CYP1A2,HRH1,ADRA2A,DRD4,HTR4,FTL,RORC}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Other nuclear protein","Family A G protein-coupled receptor","Cy
tochrome P450",Eraser,Oxidoreductase,"Electrochemical transporter",Reader,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Lysine demethylase","
Cytochrome P450 family 3","SLC superfamily of solute carriers",Bromodomain,"Cytochrome P450 family 1","Monoamine receptor","Cytochrome P450 family 2D","Short peptide receptor (family A GPCR)","Jumonji
 domain-containing","Cytochrome P450 family 3A","SLC18 family of vesicular amine transporters","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Acety
lcholine receptor","Cytochrome P450 2D6","Neuropeptide receptor","Adrenergic receptor","Cytochrome P450 3A4","Dopamine receptor","Serotonin receptor","Adenosine receptor","Cytochrome P450 2C19","Cytoc
hrome P450 2C9","Cytochrome P450 1A1","Histamine receptor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 
1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","SLC superfamily of solute carriers","Sigma 
receptors","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","CYP2 family: drug metabolising subset","Neuropeptide S receptor","1.14.11.- Histone demethylases",Adrenoceptors,"CYP3 famil
y",Lipoxygenases,"Dopamine receptors","5-Hydroxytryptamine receptors","SLC18 family of vesicular amine transporters","Adenosine receptors","CYP1 family","Histamine receptors","Nuclear hormone receptor
s","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Metabolism,Disease,"Cellular responses to external stimuli","Cell Cycle","Transport of small molecules","Neuronal System","Signaling by GPCR","Nervous sy
stem development","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","SLC-mediated 
transmembrane transport","Transmission across Chemical Synapses",Mitotic,"GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Phase I - Functionalization of compounds","Leishmania infection","Cellular response to hypoxia","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Transport of 
bile salts and organic acids","metal ions and amine compounds","SARS-CoV Infections","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Na+/Cl- dependent neurotransmitter transporters","Potential therapeut
ics for SARS","Dopamine Neurotransmitter Release Cycle","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Biosynthesis of D-seri
es resolvins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Nucleoti
de-like (purinergic) receptors","Post NMDA receptor activation events","Mitotic Anaphase","Muscarinic acetylcholine receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines producti
on",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Stabilization of p53","Biosynthesis of DPAn-3-derived maresins","Serotonin receptors","Adenosine P1 receptors","Dopamine receptors","Activation o
f AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Autodegradation of the E3 ubiquitin ligase COP
1","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","Gene expression (Transcription)","Membrane Trafficking","RNA Polymerase II Transcription","trans-Golgi Network Vesicl
e Budding","Generic Transcription Pathway","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD1,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,SLC18A1,SLC18A2}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{SMR000466283,CPD000466283,MLS000758221,MLS001424187,CHEMBL1371857,CCG-101056,CCG101056,NC00306,"Altanserin hydrochloride hydrate, >=98 (HPLC), solid",T1066,SAM001247080,Ketanserin}

> <pdid>
PD000921

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -2.4135   -4.4924    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    5.2029   -2.9932    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 13  1  0
  6 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17090

> <plate>
PLATE 002

> <well>
L14

> <supplier_cmpd_name>
Carazolol

> <ctcr_id>
11225

> <supplier_cmpd_id>
T3284

> <smiles>
CC(C)NCC(COc1cccc2c1c1ccccc1[nH]2)O

> <pd_targets>
{ADRB3,ADRB2,ADRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Carazolol,57775-29-8,57775298,Conducton,Suacron,corazolol,1-(Carbazol-4-yloxy)-3-(isopropylamino)-2-propanol,1(Carbazol4yloxy)3(isopropylamino)2propanol,"BM 51052",1-(9H-carbazol-4-yloxy)-3-(propan-2
-ylamino)propan-2-ol,1(9Hcarbazol4yloxy)3(propan2ylamino)propan2ol,1-((9H-Carbazol-4-yl)oxy)-3-(isopropylamino)propan-2-ol,1((9HCarbazol4yl)oxy)3(isopropylamino)propan2ol,2-Propanol,2Propanol,1-(9H-ca
r,1(9Hcar,T3284}

> <pdid>
PD000106

> <targets>
{"¦Â-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{71739}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
    8.7556   -2.4455    0.0000 O   0  0
    9.3677   -1.0760    0.0000 C   0  0
   10.8597   -0.9218    0.0000 O   0  0
    8.4896    0.1379    0.0000 C   0  0  2  0  0  0
    8.9531    1.5645    0.0000 C   0  0
    7.7396    2.4462    0.0000 C   0  0
    6.5260    1.5645    0.0000 C   0  0
    5.0994    2.0280    0.0000 O   0  0
    6.9896    0.1379    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17091

> <plate>
PLATE 002

> <well>
L15

> <supplier_cmpd_name>
Metadoxine

> <ctcr_id>
11228

> <supplier_cmpd_id>
T3269

> <smiles>
Cc1ncc(c(c1O)CO)CO.O=C(O)[C@@H]1CCC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Metadoxine,74536-44-0,74536440,UNII-EJQ7M98H5J,UNIIEJQ7M98H5J,EJQ7M98H5J,Metadoxil,Metasin,"EINECS 277-913-8","EINECS 2779138",Alcoliv,C8H11NO3.C5H7NO3,"Metadoxil (TN)","Pyridoxine mixture with Pyrro
lidonecarboxylic Acid",DTXSID80996053,HY-B1898,HYB1898,KM1622,MFCD08704232,s5060,AKOS015913487,T3269}

> <pdid>

> <targets>
{5-HT2B}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{115198}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  1  0            999 V2000
   12.8833   -4.5076    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3826  -10.5149    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17092

> <plate>
PLATE 002

> <well>
L16

> <supplier_cmpd_name>
Isoxsuprine hydrochloride

> <ctcr_id>
6427

> <supplier_cmpd_id>
T0324

> <smiles>
Cl.CC(COc1ccccc1)NC(C)[C@H](O)c2ccc(O)cc2

> <pd_targets>
{CYP2C19,CYP1A2,HIF1A,CYP2D6,KMT2A,MEN1,MAPK1,ADRA1A,ADRA1B,ADRA1D,ADRB2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Cytochrome P450",Reader,Kinase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1",Br
omodomain,"Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","CMGC protein kinase group","Monoamine receptor
","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Adrenergic receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoce
ptors,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System",Disease,"Biological oxidations","Cellular responses to stress","Innate Immune System","Infectious disease","Phase I - Functionaliza
tion of compounds","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia
-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring 
Leishmania parasite infection","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","
MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{SPECTRUM1500359,HMS1920H17,CCG-40103,CCG40103,T0324,1500359,"Isoxsuprine hydrochloride","ISOXSUPRINE HYDROCHLORIDE"}

> <pdid>
PD005906

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{5702075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 S   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5248    2.0134    0.0000 N   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 N   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -5.8954    4.9995    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0187    5.5674    0.0000 S   0  0
    2.2593    6.4106    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    6.3913    1.1272    0.0000 S   0  0
    5.0921    0.3776    0.0000 O   0  0
    7.6906    0.3776    0.0000 O   0  0
    6.3913    2.6272    0.0000 O   0  0
    6.3913   -0.3728    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24  2  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 25 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17093

> <plate>
PLATE 002

> <well>
L17

> <supplier_cmpd_name>
Methiothepin mesylate

> <ctcr_id>
12051

> <supplier_cmpd_id>
T2190

> <smiles>
S1c2c(C(N3CCN(CC3)C)Cc3c1cccc3)cc(SC)cc2.S(=O)(=O)(O)C

> <pd_targets>
{CYP2C19,CYP3A4,LEF,CYP2D6,SMN1,HTR1B,RORC,TP53,HTR2A,HTR2B,HTR2C,MAPT,CYP2C9,CYP1A2,HTR1A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other cytosolic protein","Cytochrome P450",Protease,Reader,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450 family 2","Cytochrome P450 family 3","Metallo protease","Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P4
50 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 family 2D","Tudor domain","Monoamine receptor","Nuclear hormone receptor subfamily 1 g
roup F","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 3A4","Metallo protease M34 family","Cytochrome P450 2D6","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F 
member 3","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP2 family: drug metabolising subset","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-
related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Neuronal System","Biological oxidations","Metabolism of lipids","Infectious disease","Meta
bolism of non-coding RNA","Signaling by GPCR","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Biosynthesi
s of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","snRNP Assembly","GPCR ligand binding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Neurotran
smitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-
like receptors)","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Amine l
igand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-
like SPMs","Serotonin receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E3 ubiquiti
n ligase COP1"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{anti-HCVE2}

> <synonyms>
{"Methiothepin mesylate","Methiothepin mesylate salt",74611-28-2,74611282,51482-89-4,51482894,"Metitepine mesylate;Ro 8-6837 mesylate","Metitepine mesylate;Ro 86837 mesylate","Methiothepin methanesulf
onate",MLS000859918,"Metitepine mesylate salt",SMR000326779,SR-01000075560,SR01000075560,SCHEMBL466985,C,T2190}

> <pdid>
PD013139

> <targets>
{5-HT,Dopamine}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{3039995}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    7.6943   -0.7539    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 13  1  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17094

> <plate>
PLATE 002

> <well>
L18

> <supplier_cmpd_name>
Promethazine hydrochloride

> <ctcr_id>
11019

> <supplier_cmpd_id>
T0445L

> <smiles>
Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C

> <pd_targets>
{ADRA1A,DRD2,HRH4,HRH1,FFP,SLC6A4,CALM,S,SLC22A1,PDR5,LMNA,ADRA1B,REP,HTT,CALM1,SCN1A,SCN2A,SCN3A,ALDH1A1,HTR2A,GMNN,BLM,PMP22,HIF1A,GFER,MAPT,CHRM3,ADRA1D,ADRA2B,DRD3,CHRM4,CRT,PRNP,MTOR,SLC6A2,HRH2,
HTR1A,HTR6,SIGMAR1,ADRA2A,CHRM2,HTR2C,ADRA2C,CHRM5,HTR2B,CHRM1,LPAR4,LPAR6,P2RX1,P2RX2,P2RX3,P2RX4,P2RX5,P2RX6,P2RX7,P2RY1,P2RY10,P2RY11,P2RY12,P2RY13,P2RY14,P2RY2,P2RY4,P2RY8,SCN10A,SCN11A,SCN4A,SCN5
A,SCN7A,SCN8A,SCN9A,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCN
H2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,ALOX15,HSD17B10,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Unclassified protein","Other nuclear protein","Ion channel","Transcription factor","Other cytosolic protein","Surface antigen","Family A G protein-coupled rece
ptor",Transferase,"Electrochemical transporter","Voltage-gated ion channel",Oxidoreductase,Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium c
hannel","Protein Kinase","Monoamine receptor","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Adrenergic receptor",
"Dopamine receptor","Histamine receptor","Serotonin receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily","Cytochrome P450","Cytochrome P450
 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Anti-infective targets","Kinases (EC 2.7.x.x)","Sigma receptors",Adrenocepto
rs,"Dopamine receptors","Histamine receptors","SLC6 neurotransmitter transporter family","Viral protein targets","SLC22 family of organic cation and anion transporters","5-Hydroxytryptamine receptors"
,"Acetylcholine receptors (muscarinic)",Atypical,"Monoamine transporter subfamily","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PI
KK) family","FRAP subfamily","Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Cell Cycle","Gene expression (Transcription)",Metabolism,"DNA Repair","Developmental Biology","Cellular responses to ex
ternal stimuli","Protein localization","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport",Mitotic,"RNA Polymerase II Transcription"
,"Biological oxidations","DNA Double-Strand Break Repair","Nervous system development","Cellular responses to stress","Mitochondrial protein import","Disorders of transmembrane transporters","GPCR lig
and binding","Leishmania infection","Neurotransmitter clearance","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Generic Transcription Pat
hway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Cellular response to hypoxia","Axon guidance","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival
","Serotonin clearance from the synaptic cleft","SARS-CoV-1 Infection","Organic cation/anion/zwitterion transport","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of
 NMDA receptors and postsynaptic events","Ethanol oxidation","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Translation of structural proteins","Organic cation transport","Mitotic Anaphase","SARS-CoV-1 Genom
e Replication and Transcription","Regulation of MECP2 expression and activity","Post NMDA receptor activation events","Activation of the pre-replicative complex","HDR through Homologous Recombination 
(HRR)","NCAM1 interactions","Regulation of TP53 Activity",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Maturation of spike protei
n","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serotonin receptors","Homologous DNA Pa
iring and Strand Exchange","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformati
on","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Metabolism of lipids","Metabolism of ami
no acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate
 type","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"PROMETHAZINE HYDROCHLORIDE",58-33-3,58333,"Promethazine Hcl",Phenergan,"N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride","N,Ndimethyl1(10Hphenothiazin10yl)propan2amine hydrochlor
ide",Fenergan,"Promethazine (hydrochloride)",Diprasine,Diprazin,Fellozine,Pipolfen,Pipolphen,Ro,T0445L,"Promethazine hydrochloride"}

> <pdid>
PD009828

> <targets>
{"¦Á-adrenergic receptor","H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{6014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    6.4991   -0.7671    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17095

> <plate>
PLATE 002

> <well>
L19

> <supplier_cmpd_name>
8-OH-Dpat

> <ctcr_id>
12052

> <supplier_cmpd_id>
T4305

> <smiles>
CCCN(CCC)C2Cc1c(cccc1O)CC2

> <pd_targets>
{DRD2,DRD3,DRD4,HTR2B,HTR5A,HTR7,HTR1A,ADRA1A,ADRA1D,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA1B,ADORA3,HTR2A,HTR2C,HTR5B,HTR4,HTR1E,ADRA2B,ADRA2C,SIGMAR1,HTR6,OPRM1,FFP,HTR3A,HTR3B,BLM,DRD1,DRD5,ADRB2,TSHR,CYP2D
6,CYP1A2,LEF,CHRM1,LMNA,PMP22,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor",Enzyme,"Ion channel",Transferase,"Ligand-gated ion channel
","Peptide receptor (family A GPCR)","5HT3 receptor","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Serotonin receptor","Adrenergic receptor","Adenosine receptor"
,"Opioid receptor","Other nuclear protein","Unclassified protein","Cytochrome P450",Protease,Oxidoreductase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Metallo protease","Glycohormone recep
tor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","Other protein targets","Ion channels","Sigma receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors",Adrenoceptors,"Adenos
ine receptors","Opioid receptors","5-HT<sub>3</sub> receptors",Enzymes,"Cytochrome P450","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors
 (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Dopamine receptors",Disease,"DNA Repair","Infectious disease",
"DNA Double-Strand Break Repair","Leishmania infection","SARS-CoV Infections","GPCR downstream signalling","Homology Directed Repair","Leishmania parasite growth and survival","Potential therapeutics 
for SARS","G alpha (i) signalling events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide
-like (purinergic) receptors","Opioid Signalling","HDR through Homologous Recombination (HRR)","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Adenosine 
P1 receptors","G-protein activation","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Cell Cycle","Developmental Biology","Bio
logical oxidations",Mitotic,"Nervous system development","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","M Phase","EGR2 and SOX10-mediated initiation of Schwann ce
ll myelination","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Ethanol oxidation",Xenobiotics,"Mitotic Anaphase","CYP2E1 react
ions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HTR5A,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{OHDPA,8-OH-Dpat,8OHDpat,78950-78-4,78950784,8-Hydroxy-DPAT,8HydroxyDPAT,8-HYDROXY-2-(DI-n-PROPYLAMINO)TETRALIN,8HYDROXY2(DInPROPYLAMINO)TETRALIN,"7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol",
"7(dipropylamino)5,6,7,8tetrahydronaphthalen1ol",CHEMBL56,R(+)-8-OH-dpat,R(+)8OHdpat,C16H25NO,CHEBI:73364,"78950-78-4 (free base)","78950784 (free base)",(R)-8-Hydroxy-2-dipropylaminotetralin,(R)8Hydr
oxy2dipropylaminotetralin,S(-)-8-,S()8,T4305}

> <pdid>
PD045365

> <targets>
{5-HT1A,5-HT7}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1220}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 34  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   15.4768   -6.0105    0.0000 C   0  0
   14.1793   -5.2578    0.0000 C   0  0
   12.8790   -6.0056    0.0000 C   0  0
   14.1814   -3.7570    0.0000 N   0  0
   12.8832   -3.0039    0.0000 C   0  0
   12.8854   -1.5031    0.0000 C   0  0
   14.1857   -0.7553    0.0000 O   0  0
   11.5872   -0.7500    0.0000 C   0  0
   11.5872    0.7500    0.0000 C   0  0
   10.2881    1.5000    0.0000 C   0  0
   10.2881    3.0000    0.0000 O   0  0
    8.9891    0.7500    0.0000 C   0  0
    8.9891   -0.7500    0.0000 C   0  0
    7.6900   -1.5000    0.0000 O   0  0
   10.2881   -1.5000    0.0000 C   0  0
   19.2775   -0.0051    0.0000 O   0  0
   19.2775   -1.5051    0.0000 S   0  0
   19.2775   -3.0051    0.0000 O   0  0
   17.9782   -2.2547    0.0000 O   0  0
   20.5768   -2.2547    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17096

> <plate>
PLATE 002

> <well>
L20

> <supplier_cmpd_name>
Orciprenaline sulfate

> <ctcr_id>
1474

> <supplier_cmpd_id>
T0277

> <smiles>
CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c2cc(O)cc(O)c2.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW50,Prometa,"Orciprenaline sulphate",TH-152,TH152,Novasmasol,Metaprel,Alotec,"EINECS 227-539-6","EINECS 2275396","1-(3,5-Dihydroxyphenyl)-2-(isopropylamino)ethanol sulfate","1(3,5Dihydroxyphenyl)
2(isopropylamino)ethanol sulfate","1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-isopropylaminoethane sulfate","1(3,5Dihydroxyphenyl)1hydroxy2isopropylaminoethane sulfate","Metaproterenol sulfate (USAN:U",T0277
,Prestw-505,"Orciprenaline sulfate","Metaproterenol sulfate, orciprenaline sulfate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24835641,441333}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -6.4924    3.7566    0.0000 Cl  0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8919    5.2525    0.0000 Cl  0  0
   -2.5965    3.0004    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17097

> <plate>
PLATE 002

> <well>
L21

> <supplier_cmpd_name>
Sertraline hydrochloride

> <ctcr_id>
3460

> <supplier_cmpd_id>
T0482

> <smiles>
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <pd_targets>
{MAPT,LEF,TP53,LMNA,NFKB1,THPO,CYP3A4,SLC6A3,FTL,RORC,PMP22,ALOX15,MAPK1,SLC6A2,CHRM1,SLC6A4,TSHR,KMT2A,MEN1,GMNN,ADRA1B,CYP1A2,AMPC,ABCB11,CYP2J2,CYP2C19,FFP,LUXR,CYP2D6,SIGMAR1,ADRA2B,ADRA2C,MC5R,CH
RM4,HTR2B,ABCB1,MTOR,HTR2A,CACNA1C,CHRM5,KCNH2,HTR2C,ADRA2A,CHRM2,PGRMC1,HRH1,HTR1A,CHRM3,NET,ADRA1A}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Membrane receptor","Epigenetic regulator","Ion channel",Protease,"Cytochrome P450",
"Electrochemical transporter","Nuclear receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Reader,Hydrolase,"Primary active transporter",Transferase,"Voltage-gated ion channel","Meta
llo protease","Cytochrome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (famil
y A GPCR)",Bromodomain,"Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2","Voltage-gated calcium channel","Potassium channels","Metallo protease MAE clan","Cytochrome P450 fa
mily 3A","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 1A"
,"ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Voltage-gated potassium channel","Metallo protease M
34 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 1A1","Cytochr
ome P450 2C19","Cytochrome P450 2D6","Melanocortin receptor","Serotonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Histamine r
eceptor","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
G protein-coupled receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","Sigma receptors","Voltage-gated ion channels","CYP3 family","SLC6 neurotransmitter transporter fam
ily","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","2.1.1.43 Histone methylt
ransferases (HMTs)",Adrenoceptors,"CYP1 family","ABCB subfamily","CYP2 family: drug metabolising subset","Melanocortin receptors","5-Hydroxytryptamine receptors",Atypical,"Voltage-gated calcium channe
ls","Potassium channels","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium ch
annels","ERK subfamily","FRAP subfamily","Histamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Cell Cycle","Immune System",Hemostasis,Metabolism,"Vesicle-mediated transport","Gene expression (Transcription)","Developmental Biology","Signal Transduction","Muscle contr
action","Transmission across Chemical Synapses","Infectious disease","Cell Cycle Checkpoints",Mitotic,"Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Metabolis
m of lipids","Disorders of transmembrane transporters","Membrane Trafficking","RNA Polymerase II Transcription","Nervous system development","Innate Immune System","Signaling by GPCR","Biological oxid
ations","Abacavir transport and metabolism","Cardiac conduction","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints
","M Phase","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","trans-Golgi Network Vesicle Bud
ding","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","GPCR ligand binding","Neurotransmitter clearance","Leishmania infe
ction","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Metabolism of steroids","SARS-CoV Infections","Abacavir transmembrane transport","Axon guidance","Phase 3 - ra
pid repolarisation","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Interleu
kin-1 family signaling","Biosynthesis of DHA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3"
,"Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Leishmania parasite growth and survival"
,"G1/S Transition","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Pot
ential therapeutics for SARS","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Mitotic Anapha
se","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Amine ligand-b
inding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and 
platelet function",Xenobiotics,"Synthesis of bile acids and bile salts","Fatty acids","Regulation of TP53 Activity","NCAM1 interactions","Activation of AMPK downstream of NMDARs","Stabilization of p53
","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation",
"Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Serotonin receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of
 Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated","Histamine receptors"}

> <broad_targets>
{SLC6A3,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{sertraline,79617-96-2,79617962,(+)-Sertraline,(+)Sertraline,Sertralina,Sertralinum,Zoloft,Lustral,"Cp 51974",UNII-QUC7NX6WMB,UNIIQUC7NX6WMB,cis-(+)-sertraline,cis(+)sertraline,"(1S,4S)-sertraline","(
1S,4S)sertraline",QUC7NX6WMB,CHEMBL809,CHEBI:9123,"Sertralinum (Latin)","Sertralina (Spanish)","Sertraline (INN:BAN)",TB,T0482,Prestw-1014,"Sertraline hydrochloride",Sertraline}

> <pdid>
PD004322

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    8.8056   -1.8965    0.0000 H   0  3
    6.3056   -1.8965    0.0000 Cl  0  5
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17098

> <plate>
PLATE 002

> <well>
L22

> <supplier_cmpd_name>
Tolazoline hydrochloride

> <ctcr_id>
3789

> <supplier_cmpd_id>
T1680

> <smiles>
[H+].[Cl-].C1CN=C(Cc2ccccc2)N1

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,TAAR1,TSHR,CYP2D6,ADRA1B,ADRA1D,LMNA,HTR7,CYP1A2,HRH2,HRH1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P45
0 family 2","Cytochrome P450 family 1","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic receptor","Trace amine receptor","Cytochrome P45
0 2D6","Serotonin receptor","Cytochrome P450 1A1","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450",Adrenoceptors,"Trace amine receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine re
ceptors","CYP1 family","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Signaling by GPCR","Infectious disease","Biological oxidations",Mitotic,"GPCR ligand binding","Leishmania infection","Phase I - Functionalizatio
n of compounds","M Phase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Amine ligand
-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 
reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,ADRA2B,ADRA2C,HRH1,HRH2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Tolazoline hydrochloride",59-97-2,59972,"59 97 2","Tolazoline HCl","2-benzyl-4,5-dihydro-1H-imidazole hydrochloride","2benzyl4,5dihydro1Himidazole hydrochloride","2 benzyl 4,5 dihydro 1H imidazole h
ydrochloride","Tolazoline (hydrochloride)",Benzaz,S4127,S4124,SAM002589935,1500580,Prestw-60,"Terbutaline Sulfate",CPD000149600,"TOLAZOLINE HYDROCHLORIDE"}

> <pdid>
PD009716

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein","adrenergic blocker","Neuronal Signaling"}

> <pubchem_cids>
{6048,74764089}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17099

> <plate>
PLATE 002

> <well>
M3

> <supplier_cmpd_name>
Erlotinib hydrochloride

> <ctcr_id>
2421

> <supplier_cmpd_id>
T0373L

> <smiles>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <pd_targets>
{PIP4K2C,ERBB2,BRAF,EGFR,JAK2,FLT3,FLT4,FRK,CSNK1D,TUBA1A,MET,AURKC,FLT1,RPS6KA4,ABL1,ABL2,BLK,STK10,GAK,ALK,DMPK,COQ8A,CDC42BPG,PDGFRB,MAP2K5,EPHA7,KIT,EIF2AK4,RET,ULK3,MAP3K2,LTK,TYRO3,JAK3,SYK,EPHA
3,TIE1,MAPK4,PDGFRA,CIT,FGR,LYN,TNNI3K,LCK,MYLK2,RIPK2,BMP2K,COQ8B,ERBB4,KDR,EPHA6,PKN2,SRC,AAK1,MAP3K3,SBK1,YES1,CSNK1E,CAMK2D,ERBB3,EPHB6,STK17B,CSK,EPHB4,MKNK2,MAPK9,SRPK3,MAP3K19,SLK,AURKA,AURKB,A
XL,HIPK4,GRK4,DDR1,STK17A,LRRK2,CYP3A4,MKNK1,MAPK10,STK36,EPHA8,TNK1,HCK,PLK4,MERTK,TNIK,TXK,TTK,LMNA,MINK1,SLCO2B1,DAPK3,TYK2,TBK1,DYRK2,PTK2,ABCG2,EIF2AK2,SIK2,RIPK4,EPHB1,EPHA5,ABCC2,ABCB1,RAF1,FGF
R2,PRKD2,SLC22A1,SLCO1B3,SLCO1B1,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Transferase,Kinase,"Cytochrome P450","Electrochemical transporter","Primary active transp
orter","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1","TK protein kinase group","TKL 
protein kinase group","CK1 protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK pr
otein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCG subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and an
ion transporters","Nuclear hormone receptor subfamily 1 group I","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PD
GFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Tyrosine protein kinase Met family","Other protein kinase AUR family","AGC prot
ein kinase RSK family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","Other protein kinase NAK family","TKL protein kinase STKR family","AGC protein kinase DMPK family","STE p
rotein kinase STE7 family","Tyrosine protein kinase Eph family","Other protein kinase PEK family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","STE protein kinase STE11 famil
y","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Tie family","CMGC protein kinase MAPK family","TKL protein ki
nase MLK family","CAMK protein kinase MLCK family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","AGC protein kinase PKN family","Other protein kinase NKF1 family","CAMK prote
in kinase CAMK2 family","CAMK protein kinase DAPK family","Tyrosine protein kinase Csk family","CAMK protein kinase MAPKAPK family","CMGC protein kinase SRPK family","CMGC protein kinase DYRK family",
"AGC protein kinase GRK family","Tyrosine protein kinase DDR family","TKL protein kinase LRRK family","Cytochrome P450 3A4","Tyrosine protein kinase Ack family","Other protein kinase PLK family","Tyro
sine protein kinase Tec family","Other protein kinase TTK family","Other protein kinase IKK family","Tyrosine protein kinase Fak family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase FGF
R family","CAMK protein kinase PKD family","Nuclear hormone receptor subfamily 1 group I member 2","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1
 subfamily","AGC protein kinase GEK subfamily","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","CMGC protein kinase ERK3","AGC protein kinase CRIK subfamily","TKL protein kinase HH498
 subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","
STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","Other protein kinase PKR","CAMK protein kinase QIK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter f
amily","Nuclear hormone receptors","Lipid modifying kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCG 
subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and anion transporters","1I. Vitamin D receptor-like receptors","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-
kinase family)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Other protein kinases","RSK family","STE20 family","DMPK family","ABC1 family","STE7 family","STE11 fa
mily","Mitogen-activated protein kinases (MAP kinases)","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","CAMK2 family","Death-associated kinase (DAPK) family","MAPK-Activated
 Protein Kinase (MAPKAPK) family","SRPK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","P
rotein kinase D (PKD) family","Organic cation transporters (OCT)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","MSK subfamily","
SLK subfamily","Numb-associated kinase (NAK) family","GEK subfamily","ABC1-B subfamily","PEK family","Unc-51-like kinase (ULK) family","ERK subfamily","Other DMPK family kinases","Mixed Lineage Kinase
 (MLK) family","Receptor interacting protein kinase (RIPK) family","NAK family","NKF1 family","MKN subfamily","JNK subfamily","STE20 subfamily","HIPK subfamily","GRK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Polo-like kinase (PLK) family","MSN subfamily","TTK family","IKK family","Dyrk2 subfamily","QIK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus ki
nase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Type X RTKs: HGF (hepatocyte growth f
actor) receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIV RTKs: RET","Type XI RTKs: TAM 
(TYRO3-","AXL- and MER-TK) receptor family","Syk family","Type XII RTKs: TIE family of angiopoietin receptors","HH498 subfamily","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Ack famil
y","Tec family","Fak family","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Signal Transduction","Cell Cycle",Disease,"Immune System","Vesicle-mediated transport","Muscle contraction","Cellular responses to external 
stimuli","Neuronal System","Extracellular matrix organization",Metabolism,Hemostasis,"Transport of small molecules","Programmed Cell Death","Metabolism of proteins","RNA Polymerase II Transcription","
Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Innate Immune System","Membrane Tr
afficking","Cardiac conduction","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by Hedgehog","Cytokine Signaling in Immune 
system","MAPK family signaling cascades","Signaling by Rho GTPases","Transmission across Chemical Synapses","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Metab
olism of lipids","Cell surface interactions at the vascular wall","SLC-mediated transmembrane transport",Apoptosis,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Post-t
ranslational protein modification","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by Insulin recept
or","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Leishmania infection","Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Ion homeostasis","Signaling by 
KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by Interleukins","MAPK6/MAPK4 signaling","Signaling by PDGFR in disease","RHO GTPase Effectors","
HIV Infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Clathrin-mediated endocytosis","Oncogenic MAPK signaling","M Phase","Signaling by PTK6",
"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Transport of vitamins",nucleosides,"and related molecules
","Caspase activation via extrinsic apoptotic signalling pathway","Interferon Signaling","Abacavir transmembrane transport","Influenza Infection","ABC transporter disorders","MAPK1/MAPK3 signaling","S
ignaling by FGFR in disease","Sphingolipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of steroids",SUMOylation,"Transcriptional Regulation by 
TP53","Semaphorin interactions","Signaling by NTRK1 (TRKA)","G alpha (q) signalling events","G1 Phase","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","PTEN Regulation","G2/M
 Transition","L1CAM interactions","Parasite infection","Signaling by ROBO receptors","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Negative regulation of the PI3K/AKT ne
twork","EPH-Ephrin signaling","Drug resistance of KIT mutants","RET signaling","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of PDGFR mutants","RHO GTPase
s activate CIT","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","RHO GTPases activate PKNs","Carg
o recognition for clathrin-mediated endocytosis","Interleukin-1 family signaling","Signaling by RAS mutants","Mitotic Metaphase and Anaphase","G alpha (i) signalling events","PTK6 promotes HIF1A stabi
lization","Biosynthesis of DHA-derived SPMs","Signaling by FGFR4","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","Transport of organic anions","Caspase activation via Depende
nce Receptors in the absence of ligand","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascade","NS1 Mediated Effects on Host Pathways","Defective ABCC2 causes DJS","RAF/MAP kinase cas
cade","Signaling by FGFR2 in disease","Sphingolipid de novo biosynthesis","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","
Regulation of TP53 Activity","Sema4D in semaphorin signaling","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","IRS-mediated signalling","VEGF
 binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Centrosome maturation","Recycling pathway of L1","Leishmania phagocytosis","Role of ABL in ROBO-SLIT sign
aling","RUNX1 regulates transcription of genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERK5","EPHA-mediated growth cone collapse","Dasatinib-resistan
t KIT mutants","Interleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Imatinib-resistant PDGFR mutants","The role of Nef in HIV-1 replication and disease path
ogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Interleukin-1 signaling","EPHB-mediated forward signaling","Signalin
g downstream of RAS mutants","Mitotic Anaphase","Visual phototransduction","Biosynthesis of maresins","Negative regulation of FGFR4 signaling","Regulation of IFNA signaling","MyD88-independent TLR4 ca
scade","Inhibition of PKR","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","Organic cation transport","Recycling of bile acids and salts","SUMOylation of intracellular recepto
rs","Regulation of TP53 Activity through Acetylation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","EGFR Transactivation by Gastrin","PI3K Cascade","Loss 
of proteins required for interphase microtubule organization from the centrosome","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 syn
thesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Long-term potentiation","Signalling to RAS","CREB1 phosphorylation thr
ough NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","The phototransduction cascade","Biosynthesis of maresi
n-like SPMs","Spry regulation of FGF signaling","Nef and signal transduction","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Negative feedback regulation of MAPK pathway","
Activated point mutants of FGFR2","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MA
PK activation","p38MAPK events","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransdu
ction cascade","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,NR1I2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{HMS3244N19,Erlotinib,183321-74-6,183321746,"N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine","N(3Ethynylphenyl)6,7bis(2methoxyethoxy)quinazolin4amine","Erlotinib free base","4-((3-Ethy
nylphenyl)amino)-6,7-bis(2-methoxyethoxy)quinazoline","4((3Ethynylphenyl)amino)6,7bis(2methoxyethoxy)quinazoline",OSI-774,OSI774,4-Quinazolinamine,4Quinazolinamine,N-(3-ethynylphenyl)-6,N(3ethynylphen
yl)6,7-bis(2-me,7bis(2me,T0373,S1023,Prestw-1242,"Erlotinib Hydrochloride",ERLOTINIB}

> <pdid>
PD003356

> <targets>
{EGFR(HER),EGFR}

> <classes>
{}

> <pubchem_cids>
{176870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    5.0987    2.2491    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0  1  0  0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17100

> <plate>
PLATE 002

> <well>
M4

> <supplier_cmpd_name>
Cloperastine hydrochloride

> <ctcr_id>
10990

> <supplier_cmpd_id>
T0723

> <smiles>
Cl.Clc1ccc(cc1)[C@@H](OCCN1CCCCC1)c1ccccc1

> <pd_targets>
{CYP3A4,SLC22A1,HIF1A,CYP2D6,TSHR,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Membrane receptor","Cytochrome P450","Electrochemical transporter","Family A G protein-coupled receptor","Cytochrome P450 family 3","SLC superfamily of solu
te carriers","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Cytochrome P4
50 family 2D","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","G protein-coupled receptors","CYP3 family","SLC22 family of organic cation and anion transporters","CYP2 family:
 drug metabolising subset","Glycoprotein hormone receptors","CYP1 family","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Metabolism of lipids","SLC-mediated transmembrane transport","Cellular responses to stress","Biological oxi
dations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine compounds","Cellular response to hypoxia","P
hase I - Functionalization of compounds","Leishmania infection","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of maresins","Organic cation transport",Xenobiotics,"Anti-inflammatory response
 favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-d
ealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel antagonist"}

> <synonyms>
{"UNII-PI4N7C63ND component UNPLRYRWJLTVAE-BDQAORGHSA-N","UNIIPI4N7C63ND component UNPLRYRWJLTVAEBDQAORGHSAN",T0723,"Cloperastine hydrochloride"}

> <pdid>
PD009413

> <targets>
{HT}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{76959149}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17101

> <plate>
PLATE 002

> <well>
M5

> <supplier_cmpd_name>
Erlotinib

> <ctcr_id>
2421

> <supplier_cmpd_id>
T0373

> <smiles>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <pd_targets>
{PIP4K2C,ERBB2,BRAF,EGFR,JAK2,FLT3,FLT4,FRK,CSNK1D,TUBA1A,MET,AURKC,FLT1,RPS6KA4,ABL1,ABL2,BLK,STK10,GAK,ALK,DMPK,COQ8A,CDC42BPG,PDGFRB,MAP2K5,EPHA7,KIT,EIF2AK4,RET,ULK3,MAP3K2,LTK,TYRO3,JAK3,SYK,EPHA
3,TIE1,MAPK4,PDGFRA,CIT,FGR,LYN,TNNI3K,LCK,MYLK2,RIPK2,BMP2K,COQ8B,ERBB4,KDR,EPHA6,PKN2,SRC,AAK1,MAP3K3,SBK1,YES1,CSNK1E,CAMK2D,ERBB3,EPHB6,STK17B,CSK,EPHB4,MKNK2,MAPK9,SRPK3,MAP3K19,SLK,AURKA,AURKB,A
XL,HIPK4,GRK4,DDR1,STK17A,LRRK2,CYP3A4,MKNK1,MAPK10,STK36,EPHA8,TNK1,HCK,PLK4,MERTK,TNIK,TXK,TTK,LMNA,MINK1,SLCO2B1,DAPK3,TYK2,TBK1,DYRK2,PTK2,ABCG2,EIF2AK2,SIK2,RIPK4,EPHB1,EPHA5,ABCC2,ABCB1,RAF1,FGF
R2,PRKD2,SLC22A1,SLCO1B3,SLCO1B1,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Transferase,Kinase,"Cytochrome P450","Electrochemical transporter","Primary active transp
orter","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1","TK protein kinase group","TKL 
protein kinase group","CK1 protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK pr
otein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCG subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and an
ion transporters","Nuclear hormone receptor subfamily 1 group I","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PD
GFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Tyrosine protein kinase Met family","Other protein kinase AUR family","AGC prot
ein kinase RSK family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","Other protein kinase NAK family","TKL protein kinase STKR family","AGC protein kinase DMPK family","STE p
rotein kinase STE7 family","Tyrosine protein kinase Eph family","Other protein kinase PEK family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","STE protein kinase STE11 famil
y","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Tie family","CMGC protein kinase MAPK family","TKL protein ki
nase MLK family","CAMK protein kinase MLCK family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","AGC protein kinase PKN family","Other protein kinase NKF1 family","CAMK prote
in kinase CAMK2 family","CAMK protein kinase DAPK family","Tyrosine protein kinase Csk family","CAMK protein kinase MAPKAPK family","CMGC protein kinase SRPK family","CMGC protein kinase DYRK family",
"AGC protein kinase GRK family","Tyrosine protein kinase DDR family","TKL protein kinase LRRK family","Cytochrome P450 3A4","Tyrosine protein kinase Ack family","Other protein kinase PLK family","Tyro
sine protein kinase Tec family","Other protein kinase TTK family","Other protein kinase IKK family","Tyrosine protein kinase Fak family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase FGF
R family","CAMK protein kinase PKD family","Nuclear hormone receptor subfamily 1 group I member 2","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1
 subfamily","AGC protein kinase GEK subfamily","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","CMGC protein kinase ERK3","AGC protein kinase CRIK subfamily","TKL protein kinase HH498
 subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","
STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","Other protein kinase PKR","CAMK protein kinase QIK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter f
amily","Nuclear hormone receptors","Lipid modifying kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCG 
subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and anion transporters","1I. Vitamin D receptor-like receptors","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-
kinase family)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Other protein kinases","RSK family","STE20 family","DMPK family","ABC1 family","STE7 family","STE11 fa
mily","Mitogen-activated protein kinases (MAP kinases)","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","CAMK2 family","Death-associated kinase (DAPK) family","MAPK-Activated
 Protein Kinase (MAPKAPK) family","SRPK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","P
rotein kinase D (PKD) family","Organic cation transporters (OCT)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","MSK subfamily","
SLK subfamily","Numb-associated kinase (NAK) family","GEK subfamily","ABC1-B subfamily","PEK family","Unc-51-like kinase (ULK) family","ERK subfamily","Other DMPK family kinases","Mixed Lineage Kinase
 (MLK) family","Receptor interacting protein kinase (RIPK) family","NAK family","NKF1 family","MKN subfamily","JNK subfamily","STE20 subfamily","HIPK subfamily","GRK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Polo-like kinase (PLK) family","MSN subfamily","TTK family","IKK family","Dyrk2 subfamily","QIK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus ki
nase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Type X RTKs: HGF (hepatocyte growth f
actor) receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIV RTKs: RET","Type XI RTKs: TAM 
(TYRO3-","AXL- and MER-TK) receptor family","Syk family","Type XII RTKs: TIE family of angiopoietin receptors","HH498 subfamily","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Ack famil
y","Tec family","Fak family","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Signal Transduction","Cell Cycle",Disease,"Immune System","Vesicle-mediated transport","Muscle contraction","Cellular responses to external 
stimuli","Neuronal System","Extracellular matrix organization",Metabolism,Hemostasis,"Transport of small molecules","Programmed Cell Death","Metabolism of proteins","RNA Polymerase II Transcription","
Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Innate Immune System","Membrane Tr
afficking","Cardiac conduction","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by Hedgehog","Cytokine Signaling in Immune 
system","MAPK family signaling cascades","Signaling by Rho GTPases","Transmission across Chemical Synapses","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Metab
olism of lipids","Cell surface interactions at the vascular wall","SLC-mediated transmembrane transport",Apoptosis,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Post-t
ranslational protein modification","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by Insulin recept
or","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Leishmania infection","Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Ion homeostasis","Signaling by 
KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by Interleukins","MAPK6/MAPK4 signaling","Signaling by PDGFR in disease","RHO GTPase Effectors","
HIV Infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Clathrin-mediated endocytosis","Oncogenic MAPK signaling","M Phase","Signaling by PTK6",
"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Transport of vitamins",nucleosides,"and related molecules
","Caspase activation via extrinsic apoptotic signalling pathway","Interferon Signaling","Abacavir transmembrane transport","Influenza Infection","ABC transporter disorders","MAPK1/MAPK3 signaling","S
ignaling by FGFR in disease","Sphingolipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of steroids",SUMOylation,"Transcriptional Regulation by 
TP53","Semaphorin interactions","Signaling by NTRK1 (TRKA)","G alpha (q) signalling events","G1 Phase","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","PTEN Regulation","G2/M
 Transition","L1CAM interactions","Parasite infection","Signaling by ROBO receptors","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Negative regulation of the PI3K/AKT ne
twork","EPH-Ephrin signaling","Drug resistance of KIT mutants","RET signaling","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of PDGFR mutants","RHO GTPase
s activate CIT","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","RHO GTPases activate PKNs","Carg
o recognition for clathrin-mediated endocytosis","Interleukin-1 family signaling","Signaling by RAS mutants","Mitotic Metaphase and Anaphase","G alpha (i) signalling events","PTK6 promotes HIF1A stabi
lization","Biosynthesis of DHA-derived SPMs","Signaling by FGFR4","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","Transport of organic anions","Caspase activation via Depende
nce Receptors in the absence of ligand","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascade","NS1 Mediated Effects on Host Pathways","Defective ABCC2 causes DJS","RAF/MAP kinase cas
cade","Signaling by FGFR2 in disease","Sphingolipid de novo biosynthesis","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","
Regulation of TP53 Activity","Sema4D in semaphorin signaling","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","IRS-mediated signalling","VEGF
 binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Centrosome maturation","Recycling pathway of L1","Leishmania phagocytosis","Role of ABL in ROBO-SLIT sign
aling","RUNX1 regulates transcription of genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERK5","EPHA-mediated growth cone collapse","Dasatinib-resistan
t KIT mutants","Interleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Imatinib-resistant PDGFR mutants","The role of Nef in HIV-1 replication and disease path
ogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Interleukin-1 signaling","EPHB-mediated forward signaling","Signalin
g downstream of RAS mutants","Mitotic Anaphase","Visual phototransduction","Biosynthesis of maresins","Negative regulation of FGFR4 signaling","Regulation of IFNA signaling","MyD88-independent TLR4 ca
scade","Inhibition of PKR","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","Organic cation transport","Recycling of bile acids and salts","SUMOylation of intracellular recepto
rs","Regulation of TP53 Activity through Acetylation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","EGFR Transactivation by Gastrin","PI3K Cascade","Loss 
of proteins required for interphase microtubule organization from the centrosome","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 syn
thesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Long-term potentiation","Signalling to RAS","CREB1 phosphorylation thr
ough NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","The phototransduction cascade","Biosynthesis of maresi
n-like SPMs","Spry regulation of FGF signaling","Nef and signal transduction","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Negative feedback regulation of MAPK pathway","
Activated point mutants of FGFR2","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MA
PK activation","p38MAPK events","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransdu
ction cascade","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,NR1I2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{HMS3244N19,Erlotinib,183321-74-6,183321746,"N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine","N(3Ethynylphenyl)6,7bis(2methoxyethoxy)quinazolin4amine","Erlotinib free base","4-((3-Ethy
nylphenyl)amino)-6,7-bis(2-methoxyethoxy)quinazoline","4((3Ethynylphenyl)amino)6,7bis(2methoxyethoxy)quinazoline",OSI-774,OSI774,4-Quinazolinamine,4Quinazolinamine,N-(3-ethynylphenyl)-6,N(3ethynylphen
yl)6,7-bis(2-me,7bis(2me,T0373,S1023,Prestw-1242,"Erlotinib Hydrochloride",ERLOTINIB}

> <pdid>
PD003356

> <targets>
{EGFR(HER),EGFR}

> <classes>
{}

> <pubchem_cids>
{176870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   18.6453   -5.8824    0.0000 Cl  0  5
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 N   0  0
    8.5629   -7.0113    0.0000 C   0  0
    9.3130   -8.3103    0.0000 C   0  0
    8.5631   -9.6094    0.0000 N   0  0
    7.0631   -9.6095    0.0000 C   0  0
    6.3130   -8.3105    0.0000 C   0  0
    9.3135  -10.9091    0.0000 C   0  0
    8.6906  -12.2596    0.0000 N   0  0
    9.8040  -13.2649    0.0000 S   0  0
   11.1032  -12.5168    0.0000 C   0  0
   12.5292  -12.9823    0.0000 C   0  0
   13.6453  -11.9802    0.0000 C   0  0
   13.3354  -10.5125    0.0000 C   0  0
   11.9095  -10.0470    0.0000 C   0  0
   10.7934  -11.0492    0.0000 C   0  0
   16.1453   -5.8824    0.0000 H   0  3
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
M  CHG  2   1  -1  32   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17102

> <plate>
PLATE 002

> <well>
M6

> <supplier_cmpd_name>
Perospirone

> <ctcr_id>
5283

> <supplier_cmpd_id>
T4576

> <smiles>
[Cl-].O=C1[C@@H]2CCCC[C@@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45.[H+]

> <pd_targets>
{LMNA,HTR2A,DRD4,DRD3,DRD2,HTR1A,HRH1,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor","Histamine re
ceptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors","Histamine receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by GPCR","M Phase","GPCR ligand binding","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Amine ligand
-binding receptors","Nuclear Envelope (NE) Reassembly","Serotonin receptors","Dopamine receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD2,DRD3,DRD4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{"Perospirone hydrochloride",129273-38-7,129273387,"PEROSPIRONE HCl",SM-9018,SM9018,UNII-T884I76TMN,UNIIT884I76TMN,"Perospirone (hydrochloride)",T884I76TMN,Lullan,"129273-38-7 (HCl)","129273387 (HCl)"
,DSSTox_CID_26449,DSSToxCID26449,DSSTox-CID-26449,"DSSTox CID 26449",DSSTox_RID_81623,DSSToxRID81623,DSSTox-RID-81623,"DSSTox RID 81623",DSSTox_GSID_46449,DSSToxGSID46449,DSSTox-GSID-46449,"DSSTox GSI
D 46449",SMR000466362,"SM 9018",CAS-129273-38-7,CAS129273387,N,T4576,SAM001246688,Perospirone,CPD000466362}

> <pdid>
PD013068

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{67108545,115367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    8.8990    0.7552    0.0000 H   0  3
    6.3990    0.7552    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Br  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 11 20  2  0
 20  7  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17103

> <plate>
PLATE 002

> <well>
M7

> <supplier_cmpd_name>
PD153035 hydrochloride

> <ctcr_id>
1013

> <supplier_cmpd_id>
T1761

> <smiles>
[H+].[Cl-].COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC

> <pd_targets>
{ABL1,ABL2,MAPT,EGFR,MAPK1,KDM4E,ALOX15,LEF,BLM,HPGD,NFKB1,HSD17B10,PMP22,CYP3A4,GMNN,FBP1,PKMYT1,LMNA,RAF1,HIF1A,CYP2D6,CYP1A2,MAPK14,CHRM1,FFP,GLA,TP53,KMT2A,MEN1,ALDH1A1,MKNK1,SRC,LCK,KDR,EPHB2,TSH
R,ERBB2,CYP2C19,MAPK11,MAPK12,MAPK13,ALD,RORC,CDK1,ABL,ERBB4,CYP2C9,PDGFRB,ABCG2,GAK}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor","Membrane receptor",Kinase,Eraser,Oxidoreductase,Protease,"Cytochrome P45
0","Family A G protein-coupled receptor",Transferase,Hydrolase,Reader,"Protein Kinase","Lysine demethylase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 fa
mily 1","Small molecule receptor (family A GPCR)",Bromodomain,"TK protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A",
"Other protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","CAMK protein kinase group","Tyrosine protein kinase Abl family","T
yrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Other protein kinase WEE family","TKL protein kinase RAF family","Cytochrome 
P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","CAMK 
protein kinase MNK subfamily",Transporter,"Nuclear receptor","Primary active transporter","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Glycohormone
 receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCG subfamily","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Cytochrome P450 2C19
","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase PDGFR family","Other protein kinase NAK family","CMGC protein 
kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (mu
scarinic)","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activa
ted Protein Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","ERK subfamily","WEE family","RAF family","p38 subfamily","MKN subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: 
ErbB (epidermal growth factor) receptor family","Src family",Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","Glycoprotein hormone receptors","1F. Retinoic acid-rela
ted orphans","ABCG subfamily","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","Numb-associated kinase (NAK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","T
ype XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Immune System",Metabolism,Disease,"DNA Repair","Developmental Biology","Cell Cycle","Cellular responses to external stimuli","Transmission across Chemical Syn
apses","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Metabolism of amino acids and deri
vatives","Nervous system development",Mitotic,"Metabolism of carbohydrates","MAPK family signaling cascades","Cellular responses to stress","Biological oxidations","Cell Cycle Checkpoints","Signaling 
by Receptor Tyrosine Kinases","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving med
iators (SPMs)","Uptake and actions of bacterial toxins","Homology Directed Repair","Signaling by Interleukins","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","Mitotic G1 phase and G1/S transition","Glucose metabolism","Mitotic G2-G2/M phases","M Phase","MAPK1/MAPK3 signaling","Cellular response to hypoxia","Phase I - Functionalization of com
pounds","GPCR ligand binding","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Signaling by FGFR","Signaling by NTRKs","HIV Infection","Activation of NMDA receptors and postsynaptic events","G
 alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Str
and Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","G1/S Transition",Gluconeogenesis,"G2/M Transition","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","p53-Depe
ndent G1/S DNA damage checkpoint","Ethanol oxidation","Signaling by FGFR4","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Post NMDA receptor activation events","Gastrin-CREB signallin
g pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Interleukin-1 
signaling","Biosynthesis of maresins","Activation of the pre-replicative complex","Cyclin A/B1/B2 associated events during G2/M transition","Mitotic Anaphase","Negative regulation of MAPK pathway",Xen
obiotics,"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Negative regulation of FGFR4 signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathoge
nesis","Activation of AMPK downstream of NMDARs","EGFR Transactivation by Gastrin","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and Strand 
Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Negative feedback regulation of MAPK pathway","CYP2E1 reactions","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Stabilization of p53","Spry regulation of FGF signaling","Signalling to RAS","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of tra
nscription factors","ERKs are inactivated","Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Abacavir tra
nsport and metabolism","Membrane Trafficking","Signaling by VEGF","Axon guidance","Leishmania infection","Generic Transcription Pathway","Regulation of mitotic cell cycle","PIP3 activates AKT signalin
g","Abacavir transmembrane transport","trans-Golgi Network Vesicle Budding","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","Leishmania parasite growth and survival","Semaphorin interactions","Transcrip
tional regulation by RUNX3","APC/C-mediated degradation of cell cycle proteins","Parasite infection","Negative regulation of the PI3K/AKT network","Golgi Associated Vesicle Biogenesis","VEGFR2 mediate
d cell proliferation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","RUNX3 Regulates Immune Response and Cell 
Migration","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","ADORA2B mediated anti-inflammatory
 cytokines production","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","FCGR3A-mediated phagocytosis","APC:Cdc2
0 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{EGFR,MAPK14}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{PD153035HCl,183322-45-4,183322454,"PD153035 hydrochloride","N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride","N(3Bromophenyl)6,7dimethoxyquinazolin4amine hydrochloride","PD-153035 hyd
rochloride","PD153035 HCl","PD 153035 HYDROCHLORIDE","PD153035 (Hydrochloride)","AG 1517 hydrochlorid",S1079,"PD 153035"}

> <pdid>
PD002607

> <targets>
{EGFR,PTK,EGFR(HER)}

> <classes>
{}

> <pubchem_cids>
{11246488}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   14.4671   -3.6675    0.0000 C   0  0
   13.4687   -4.7869    0.0000 C   0  0
   11.9990   -4.4827    0.0000 C   0  0
   11.0000   -5.6028    0.0000 C   0  0
    9.5303   -5.2986    0.0000 N   0  0
    8.5303   -6.4166    0.0000 C   0  0
    7.0621   -6.1095    0.0000 C   0  0
    6.5938   -4.6845    0.0000 C   0  0
    7.5939   -3.5665    0.0000 C   0  0
    9.0621   -3.8735    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.1885   -3.7539    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.3339    2.5831    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17104

> <plate>
PLATE 002

> <well>
M8

> <supplier_cmpd_name>
Piboserod

> <ctcr_id>
12053

> <supplier_cmpd_id>
T2278

> <smiles>
CCCCN1CCC(CC1)CNC(=O)c1c2n(CCCO2)c2ccccc12

> <pd_targets>
{HTR4,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
{HTR2B,HTR4}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Piboserod,152811-62-6,152811626,SB-207266,SB207266,UNII-4UQ3S81B25,UNII4UQ3S81B25,SB207256,4UQ3S81B25,"152811-62-6 (free base)","152811626 (free base)","SB 207266","Piboserod (INN:BAN)","Serotonin 5-
HT4 Receptor Antagonists","Serotonin 5HT4 Receptor Antagonists",SB207266(Piboserod),"Piboserod, SB-207266","Piboserod, SB207266",GTPL225,SCHEMBL467339,CHEMBL356359,T2278}

> <pdid>
PD008698

> <targets>
{5-HT4,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{177336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
   -0.0034   -3.0047    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    7.8011    1.4852    0.0000 O   0  0
    6.4957   -0.7611    0.0000 C   0  0
    7.7926   -1.5148    0.0000 O   0  0
    5.1945   -1.5074    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1908   -4.5097    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  4 14  1  0
 14 15  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17105

> <plate>
PLATE 002

> <well>
M9

> <supplier_cmpd_name>
AG 99

> <ctcr_id>
7663

> <supplier_cmpd_id>
T5155

> <smiles>
NC(=O)/C(=C/c1ccc(O)c(O)c1)C#N

> <pd_targets>
{TSHR,NFKB1,HSD17B10,MAPT,ALDH1A1,FFP,TDP1,ALOX15,CHRM1,CYP3A4,CYP2D6,SYK,DNM1,EGFR,HIF1A,KMT2A,MEN1,ALOX12,CYP1A2,IMPA1,MAPK1,HPGD,RECQL,KDM4E,CYP2C19,CSF1R,ERBB2,TP53,BLM,GAA,CYP2C9,PKM,ALD,LEF,GLA,
LCK,FTL,POLB,PMP22,APEX1,NPSR1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Transferase,Protease,Hydrolase,"Cytochrome P450
",Kinase,Reader,Eraser,"Peptide receptor (family A GPCR)","Cysteine protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Kinase",Bromodoma
in,"Cytochrome P450 family 1","Lysine demethylase","Metallo protease","Glycohormone receptor","Cysteine protease CA clan","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","
TK protein kinase group","Cytochrome P450 family 1A","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2C","Metallo protease MAE clan","Cysteine protease C1A family","Ace
tylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Tyrosine protein kinase Syk family","Tyrosine protein kinase EGFR family","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cyt
ochrome P450 2C19","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C9","Metallo protease M34 family","CMGC protein kinase ERK1","Tyrosine protein kinase Src family","Unclassified protein","Sh
ort peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Catalytic receptors","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","3.2.1
.- Glycosidases","2.7.1.40 Pyruvate kinases","Glycoprotein hormone receptors",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Receptor kinas
es","CYP1 family","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","1.14.11.- Histone demethylases","TK: Tyrosine kinase","Mitogen-activated protein
 kinases (MAP kinases)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","ERK subfamily","Syk family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III 
RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Neuropeptide S receptor"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Neuronal System","DNA Repair","Signal Transduction","Vesicle-mediated transport","Cellular responses to external stimuli","Gene expression (Transcription)","Develo
pmental Biology","Cell Cycle","Infectious disease","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","DN
A Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Membrane Trafficking","Cellular responses to stress","Inositol phosphate metabolism","Innate Immune System","RNA Polymerase II
 Transcription","Nervous system development","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of carbohydrates","Leishmania infection","Signaling by Interleukins","Branched-chain amino ac
id catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving
 mediators (SPMs)","GPCR ligand binding","Gap junction trafficking and regulation","GPCR downstream signalling","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Toll-like
 Receptor Cascades","Generic Transcription Pathway","Axon guidance","G1/S DNA Damage Checkpoints","Homology Directed Repair","Diseases of carbohydrate metabolism","Glucose metabolism","Uptake and acti
ons of bacterial toxins","Sphingolipid metabolism","Leishmania parasite growth and survival","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation"
,"Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Gap junction trafficking","G alpha (q) sig
nalling events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by VENTX","Semaphorin interactions","p53-De
pendent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycogen storage diseases",Glycolysis,"Uptake and function of anthrax toxins","Glycos
phingolipid metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Amine ligan
d-binding receptors","Biosynthesis of maresins",Xenobiotics,"Gap junction degradation","Gastrin-CREB signalling pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Biosynthesis of 
D-series resolvins","Sema4D in semaphorin signaling","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","ADORA2B mediated anti
-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylc
holine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","FCGR3A-mediated IL10 synthesis","Formation of annular gap junctions","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3
-derived maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Stabilization of p53","Homologou
s DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exch
ange","ERK/MAPK targets","ERKs are inactivated","HIV Infection","Host Interactions of HIV factors","The role of Nef in HIV-1 replication and disease pathogenesis","Nef-mediates down modulation of cell
 surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation","Base Excision Repair","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","EGR
2 and SOX10-mediated initiation of Schwann cell myelination","Golgi Associated Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long P
atch Base Excision Repair"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"Tyrphostin A46","Tyrphostin 46","AG 99",122520-85-8,122520858,"122520 85 8","Tyrphostin B40",AG-99,AG99,"alpha-Cyano-(3,4-dihydroxy)cinnamide","alphaCyano(3,4dihydroxy)cinnamide","alpha Cyano (3,4 d
ihydroxy)cinnamide","Tyrphostin AG 99",EI-257,"TYRPHOSTIN 46"}

> <pdid>
PD014847

> <targets>
{EGFRK}

> <classes>
{}

> <pubchem_cids>
{5328768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    4.9133   -2.5627    0.0000 Cl  0  0
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17106

> <plate>
PLATE 002

> <well>
M10

> <supplier_cmpd_name>
Serotonin hydrochloride

> <ctcr_id>
2903

> <supplier_cmpd_id>
T2209

> <smiles>
Cl.NCCc1c[nH]c2ccc(O)cc12

> <pd_targets>
{CYP2D6,HTR1A,MAPT,NFO,AMPC,ALD,NPSR1,HTR1E,HTR1F,HTR4,HTR2A,HTR2C,HTR5A,HTR7,HTR6,HTR2B,HTR3A,HTR3B,HTR1D,HTR1B,HTR5B,CYP3A4,SLC6A4,DRD3,ADORA3,CYP1A2,RECQL,TSHR,CHRM1,SLC18A2,NQO2,DRD2,HTR3C,HTR3D,H
TR3E,SLC6A3,DRD5,CYP2C9,ADRA1A,SLC22A3,SLC36A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Electrochemical transporte
r",Oxidoreductase,"Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","SLC superfamily of solute carriers
","Cytochrome P450 family 1","Cytochrome P450 family 2D","Monoamine receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleoti
de-like receptor (family A GPCR)","Cytochrome P450 family 1A","Glycohormone receptor","SLC18 family of vesicular amine transporters","Cytochrome P450 family 2C","SLC22 family of organic cation and ani
on transporters","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 2D6","Serotonin receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 3A4","Adenosine recept
or","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2C9","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset",
"5-Hydroxytryptamine receptors","Neuropeptide S receptor","5-HT<sub>3</sub> receptors","Dopamine receptors","CYP3 family","SLC6 neurotransmitter transporter family","Adenosine receptors","CYP1 family"
,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","SLC18 family of vesicular amine transporters",Adrenoceptors,"SLC22 family of organic cation and anion transporters","SLC36 fam
ily of proton-coupled amino acid transporters","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Transport of small molecules","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease","Met
abolism of lipids","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and pos
tsynaptic signal transmission","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter clearance","Neurotransmitter release cycle","SLC transporter disorde
rs","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Cytochrome P450 - arranged by substrate type","C
lass A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Serotonin clearance from the s
ynaptic cleft","Dopamine Neurotransmitter Release Cycle","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Organic cation/anion/zwitterion transport","Amino acid transport across the 
plasma membrane",Xenobiotics,"Amine ligand-binding receptors","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Nu
cleotide-like (purinergic) receptors","Organic cation transport","CYP2E1 reactions","Serotonin receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion","Biosynthesis of maresin-like SPMs","Dopamine receptors","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors",Adrenoce
ptors}

> <broad_targets>
{DRD1,DRD5,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR6,HTR7,SLC36A1}

> <broad_moa>
{"growth factor receptor activator"}

> <synonyms>
{"Serotonin hydrochloride",153-98-0,153980,"5-Hydroxytryptamine hydrochloride","5Hydroxytryptamine hydrochloride","Serotonin HCl","3-(2-aminoethyl)-1H-indol-5-ol hydrochloride","3(2aminoethyl)1Hindol5
ol hydrochloride","5-Hydroxytryptamine HCl","5Hydroxytryptamine HCl","1H-Indol-5-ol, 3-(2-aminoethyl)-, monohydrochloride","1HIndol5ol, 3(2aminoethyl), monohydrochloride",UNII-GKN429M9VS,UNIIGKN429M9V
S,T2209,Prestw-481}

> <pdid>
PD013329

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{160436,60209195,11469926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1819   -6.0161    0.0000 N   0  0
   -5.1746   -7.5169    0.0000 C   0  0
   -6.4684   -8.2760    0.0000 C   0  0
   -6.4580   -9.7759    0.0000 C   0  0
   -5.1538  -10.5169    0.0000 C   0  0
   -3.8600   -9.7579    0.0000 C   0  0
   -2.5535  -10.4967    0.0000 N   0  0
   -1.2601   -9.7354    0.0000 C   0  0
   -1.2731   -8.2355    0.0000 O   0  0
    0.0463  -10.4741    0.0000 C   0  0
    1.4668  -10.4187    0.0000 C   0  0
    0.7257  -11.7228    0.0000 C   0  0
   -3.8704   -8.2580    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 19 26  2  0
 26 15  1  0
 13 27  2  0
 27 28  1  0
 28 29  2  0
 29 11  1  0
  9 30  2  0
 30  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17107

> <plate>
PLATE 002

> <well>
M11

> <supplier_cmpd_name>
EGFR Inhibitor

> <ctcr_id>
6959

> <supplier_cmpd_id>
T5168

> <smiles>
FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1

> <pd_targets>
{EGFR,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","G a
lpha (q) signalling events","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","EGFR Transactivation by Ga
strin","Long-term potentiation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EGFR Inhibitor",879127-07-8,879127078,EGFR-IN-12,EGFRIN12,"EGFR Inhibitor 324674",CHEMBL387187,EGFR?Inhibitor,K00598a,SCHEMBL242230,GTPL5963,DTXSID40429554,HMS3229E03,BCP32602,EX-A4013,EXA4013,BDBM5
0200394,MFCD13191284,ZINC13831337,CCG-206749,CCG206749,"EGFR Inhibitor (8791",T5168,"EMD 324674",324674}

> <pdid>
PD016589

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9549299}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17108

> <plate>
PLATE 002

> <well>
M12

> <supplier_cmpd_name>
VUF 10166

> <ctcr_id>
4848

> <supplier_cmpd_id>
T6728

> <smiles>
CN1CCN(CC1)c2nc3ccccc3nc2Cl

> <pd_targets>
{HRH4,HTR3A,HTR3B}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Histamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 
(Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HTR3A,HTR3B}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{155584-74-0,155584740,"VUF 10166",2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline,2chloro3(4methylpiperazin1yl)quinoxaline,CHEMBL261010,"Quinoxaline, 2-chloro-3-(4-methyl-1-piperazinyl)-","Quinoxaline
, 2chloro3(4methyl1piperazinyl)",VUF10166;VUF-10166,VUF10166;VUF10166,VUF-10166,VUF10166,SCHEMBL404203,DTXSID60640663,HMS3651F21,HMS3884N20,EX-A4554,EXA4554,7806AA,BDBM5045,T6728,S2865}

> <pdid>
PD010540

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{24278976}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -6.5549   14.2435    0.0000 C   0  0
   -6.5458   12.7435    0.0000 N   0  0
   -5.2423   12.0014    0.0000 C   0  0
   -5.2332   10.5014    0.0000 C   0  0
   -6.5277    9.7436    0.0000 N   0  0
   -7.8313   10.4858    0.0000 C   0  0
   -7.8403   11.9857    0.0000 C   0  0
   -6.5187    8.2429    0.0000 C   0  0
   -5.2163    7.4985    0.0000 C   0  0
   -5.2097    5.9985    0.0000 C   0  0
   -6.5054    5.2428    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6850    0.7179    0.0000 Cl  0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 O   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.7589   -3.0117    0.0000 C   0  0
   -6.4535   -3.7506    0.0000 C   0  0
   -5.1609   -2.9896    0.0000 C   0  0
   -5.1737   -1.4897    0.0000 C   0  0
   -3.8819   -0.7256    0.0000 N   0  0
   -3.8968    0.7752    0.0000 C   0  0
   -5.2035    1.5118    0.0000 O   0  0
   -2.6051    1.5393    0.0000 C   0  0
   -2.6200    3.0392    0.0000 C   0  0
   -6.4790   -0.7508    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
   -7.8077    5.9870    0.0000 C   0  0
   -7.8144    7.4870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  2  0
 30 20  1  0
 18 31  2  0
 31 13  1  0
 11 32  1  0
 32 33  2  0
 33  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17109

> <plate>
PLATE 002

> <well>
M13

> <supplier_cmpd_name>
WZ3146

> <ctcr_id>
1931

> <supplier_cmpd_id>
T6733

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Oc4cccc(NC(=O)C=C)c4)n3)cc2

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{W-5698,W5698,"W 5698",J-523323,J523323,"J 523323",BRD-K73293050-001-01-5,BRDK73293050001015,"BRD K73293050 001 01 5",Q27166520,1214265-56-1,1214265561,"1214265 56 1",WZ3146,WZ-3146,"WZ 3146",C24H25Cl
N6O2,SCHEMBL93510,cc-597,cc597,"cc 597",MLS0060112,S1170}

> <pdid>
PD003311

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{44607360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    0.2015    3.2154    0.0000 S   0  0
    1.6774    3.4832    0.0000 C   0  0
    2.3882    2.1623    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 11  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17110

> <plate>
PLATE 002

> <well>
M14

> <supplier_cmpd_name>
Pizotifen

> <ctcr_id>
11092

> <supplier_cmpd_id>
T1442

> <smiles>
CN1CCC(=C2c3c(CCc4ccccc24)scc3)CC1

> <pd_targets>
{MAPT,MAPK1,KMT2A,MEN1,HTR1A,DRD2,ADRA1A,ADRA1B,ADRA1D,LMNA,HTR2B,CHRM1,HTR2C,HTR2A,HTR7,CHRM2,CHRM3,HTR1B,HTR1D,HRH1,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Small molecule re
ceptor (family A GPCR)","CMGC protein kinase group","Monoamine receptor","CMGC protein kinase MAPK family","Serotonin receptor","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Hist
amine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Dopamine receptors","Acetylcholine receptors (m
uscarinic)","Histamine receptors",Adrenoceptors,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System","Signal Transduction","Cell Cycle",Disease,"Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR",Mitotic,"Infectious disease","Neurotran
smitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","GPCR ligand binding","M Phase","Leishmania infection","Activation of NMDA receptors and postsynaptic events","Tol
l Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","MAP 
kinase activation","Serotonin receptors","Dopamine receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histami
ne receptors",Adrenoceptors,"MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1A,HTR2A,HTR2C}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Pizotifen,PIZOTYLINE,15574-96-6,15574966,"15574 96 6",Sandomigran,Litec,Sandomygran,Pizotifenum,Pizotifene,Pizotifeno,"BC 105",BC-105,BC105,"Pizotyline (USAN)",Pizotifan,UNII-0BY8440V3N,UNII0BY8440V3
N,"UNII 0BY8440V3N",CHEBI:50212,0BY8440V3N,Pi,T1442}

> <pdid>
PD012413

> <targets>
{5-HT}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{27400}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0983    3.7436    0.0000 C   0  0
  -10.3978    2.9944    0.0000 C   0  0
   -9.0979    5.2436    0.0000 C   0  0
  -10.3970    4.4941    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 13  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17111

> <plate>
PLATE 002

> <well>
M15

> <supplier_cmpd_name>
Pyridaben

> <ctcr_id>
12054

> <supplier_cmpd_id>
T5114

> <smiles>
CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl

> <pd_targets>
{KMT2A,SKA,GALR3,MEN1,RORC,NR2F2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Transcription factor","Other cytosolic protein",Reader,Kinase,"Family A G protein-coupled receptor","Nuclear receptor",Bromodomain,"Peptide receptor
 (family A GPCR)","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone
 receptor subfamily 2 group F","Galanin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 2 group F member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Galanin receptors","1F. Retinoic acid-related o
rphans","2F. COUP-TF-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Signaling by GPCR","Transcriptional regulation of white adipocyte differentiation","
Generic Transcription Pathway","GPCR ligand binding","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","RUNX1 regulates genes involved 
in megakaryocyte differentiation and platelet function","Peptide ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pyridaben,96489-71-3,96489713,Sanmite,2-tert-butyl-5-((4-tert-butylphenyl)methylsulfanyl)-4-chloropyridazin-3-one,2tertbutyl5((4tertbutylphenyl)methylsulfanyl)4chloropyridazin3one,UNII-2E4JBA5272,UNI
I2E4JBA5272,2-tert-Butyl-5-(4-tert-Butylbenzylthio)-4-chloropyridazin-3(2H)-one,2tertButyl5(4tertButylbenzylthio)4chloropyridazin3(2H)one,C19H25ClN2OS,MLS001165698,CHEBI:38626,2E4JBA5272,SMR0005,T5114
}

> <pdid>
PD085446

> <targets>
{"NADH dehydrogenase(NADH:ubiquinone oxidoreductase","Electron transport complex I)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{91754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.5504   -0.1033    0.0000 Cl  0  0
    4.0497   -4.4250    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -11.8422    5.2052    0.0000 C   0  0
  -13.3100    5.5145    0.0000 N   0  0
  -14.0571    4.2147    0.0000 C   0  0
  -15.5237    3.9003    0.0000 C   0  0
  -15.9848    2.4729    0.0000 C   0  0
  -14.9791    1.3599    0.0000 C   0  0
  -13.5124    1.6744    0.0000 C   0  0
  -13.0514    3.1018    0.0000 C   0  0
  -15.4404   -0.0682    0.0000 C   0  0
  -15.9014   -1.4956    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 28 31  1  0
 31 32  3  0
 17 33  1  0
 33 34  1  0
 34 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17112

> <plate>
PLATE 002

> <well>
M16

> <supplier_cmpd_name>
Vilazodone HCl

> <ctcr_id>
5402

> <supplier_cmpd_id>
T6232

> <smiles>
Cl.NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3

> <pd_targets>
{HTR1A,HRH1,DRD2,DRD4,HTR2C,HTR6,SLC6A4,DRD3,HTR4,HTR7,HTR2A,HTR3A,HTR3B,ACHE,HTR1B,HTR1D,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A GPCR)"
,"SLC superfamily of solute carriers","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Dopamine receptor","Adrenergic recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Acetylcholine turnover","5-Hydroxytryptamine receptors","
Histamine receptors","Dopamine receptors","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System",Metabolism,"Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","GPCR ligand binding","Leishmania in
fection","Neurotransmitter clearance","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Glycerop
hospholipid biosynthesis","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Serotonin receptors","Histamine receptors","Dopamine 
receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,DRD3,HRH1,HTR1A,HTR4,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{"Vilazodone hydrochloride",163521-08-2,163521082,"Vilazodone HCl",Viibryd,UNII-U8HTX2GK8J,UNIIU8HTX2GK8J,"Vilazodone (Hydrochloride)",EMD-68843,EMD68843,U8HTX2GK8J,"EMD 68 843","Vilazodone hydrochlor
ide (USAN)","163521-08-2 (HCl)","163521082 (HCl)",CHEBI:70705,SB659746-A,SB659746A,"SB 659746A",SB-659746-A,EMD,T1279,T6232,S4259,Vilazodone}

> <pdid>
PD009553

> <targets>
{Others,5-HT Receptor,Serotonin Transporter}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6918313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Br  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17113

> <plate>
PLATE 002

> <well>
M17

> <supplier_cmpd_name>
AG-1557

> <ctcr_id>
3007

> <supplier_cmpd_id>
T2034

> <smiles>
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC

> <pd_targets>
{ABL1,ABL2,MAPT,EGFR,MAPK1,KDM4E,ALOX15,LEF,BLM,HPGD,NFKB1,HSD17B10,PMP22,CYP3A4,GMNN,FBP1,PKMYT1,LMNA,RAF1,HIF1A,CYP2D6,CYP1A2,MAPK14,CHRM1,FFP,GLA,TP53,KMT2A,MEN1,ALDH1A1,MKNK1,SRC,LCK,KDR,EPHB2,TSH
R,ERBB2,CYP2C19,MAPK11,MAPK12,MAPK13,ALD,RORC,CDK1,ABL,ERBB4,CYP2C9,PDGFRB,ABCG2,GAK}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor","Membrane receptor",Kinase,Eraser,Oxidoreductase,Protease,"Cytochrome P45
0","Family A G protein-coupled receptor",Transferase,Hydrolase,Reader,"Protein Kinase","Lysine demethylase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 fa
mily 1","Small molecule receptor (family A GPCR)",Bromodomain,"TK protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A",
"Other protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","CAMK protein kinase group","Tyrosine protein kinase Abl family","T
yrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Other protein kinase WEE family","TKL protein kinase RAF family","Cytochrome 
P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","CAMK 
protein kinase MNK subfamily",Transporter,"Nuclear receptor","Primary active transporter","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Glycohormone
 receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCG subfamily","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Cytochrome P450 2C19
","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase PDGFR family","Other protein kinase NAK family","CMGC protein 
kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (mu
scarinic)","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activa
ted Protein Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","ERK subfamily","WEE family","RAF family","p38 subfamily","MKN subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: 
ErbB (epidermal growth factor) receptor family","Src family",Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","Glycoprotein hormone receptors","1F. Retinoic acid-rela
ted orphans","ABCG subfamily","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","Numb-associated kinase (NAK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","T
ype XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Immune System",Metabolism,Disease,"DNA Repair","Developmental Biology","Cell Cycle","Cellular responses to external stimuli","Transmission across Chemical Syn
apses","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Metabolism of amino acids and deri
vatives","Nervous system development",Mitotic,"Metabolism of carbohydrates","MAPK family signaling cascades","Cellular responses to stress","Biological oxidations","Cell Cycle Checkpoints","Signaling 
by Receptor Tyrosine Kinases","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving med
iators (SPMs)","Uptake and actions of bacterial toxins","Homology Directed Repair","Signaling by Interleukins","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","Mitotic G1 phase and G1/S transition","Glucose metabolism","Mitotic G2-G2/M phases","M Phase","MAPK1/MAPK3 signaling","Cellular response to hypoxia","Phase I - Functionalization of com
pounds","GPCR ligand binding","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Signaling by FGFR","Signaling by NTRKs","HIV Infection","Activation of NMDA receptors and postsynaptic events","G
 alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Str
and Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","G1/S Transition",Gluconeogenesis,"G2/M Transition","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","p53-Depe
ndent G1/S DNA damage checkpoint","Ethanol oxidation","Signaling by FGFR4","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Post NMDA receptor activation events","Gastrin-CREB signallin
g pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Interleukin-1 
signaling","Biosynthesis of maresins","Activation of the pre-replicative complex","Cyclin A/B1/B2 associated events during G2/M transition","Mitotic Anaphase","Negative regulation of MAPK pathway",Xen
obiotics,"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Negative regulation of FGFR4 signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathoge
nesis","Activation of AMPK downstream of NMDARs","EGFR Transactivation by Gastrin","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and Strand 
Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Negative feedback regulation of MAPK pathway","CYP2E1 reactions","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Stabilization of p53","Spry regulation of FGF signaling","Signalling to RAS","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of tra
nscription factors","ERKs are inactivated","Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Abacavir tra
nsport and metabolism","Membrane Trafficking","Signaling by VEGF","Axon guidance","Leishmania infection","Generic Transcription Pathway","Regulation of mitotic cell cycle","PIP3 activates AKT signalin
g","Abacavir transmembrane transport","trans-Golgi Network Vesicle Budding","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","Leishmania parasite growth and survival","Semaphorin interactions","Transcrip
tional regulation by RUNX3","APC/C-mediated degradation of cell cycle proteins","Parasite infection","Negative regulation of the PI3K/AKT network","Golgi Associated Vesicle Biogenesis","VEGFR2 mediate
d cell proliferation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","RUNX3 Regulates Immune Response and Cell 
Migration","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","ADORA2B mediated anti-inflammatory
 cytokines production","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","FCGR3A-mediated phagocytosis","APC:Cdc2
0 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{EGFR,MAPK14}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{153436-54-5,153436545,"N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine","N(3bromophenyl)6,7dimethoxyquinazolin4amine",PD153035,PD-153035,"pd 153035",UNII-TC62B68RSL,UNIITC62B68RSL,"4-(3-BROMOANILIN
O)-6,7-DIMETHOXYQUINAZOLINE","4(3BROMOANILINO)6,7DIMETHOXYQUINAZOLINE",AG-1517,AG1517,"SU 5271","4-(3-bromophenylamino)-6,7-dimethoxyquinazoline","4(3bromophenylamino)6,7dimethoxyquinazoline","AG 1517
",NSC-6693,NSC6693,T2041,T2047,T1761,T2034,SY-AG1517,AG-1478,"PD153035 hydrochloride",AG-1557,"AG1517 (PD153035)","PD 153035"}

> <pdid>
PD002607

> <targets>
{EGFR,PTK}

> <classes>
{}

> <pubchem_cids>
{4705}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.5504   -0.1033    0.0000 Cl  0  0
    4.0497   -4.4250    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -11.8422    5.2052    0.0000 C   0  0
  -13.3100    5.5145    0.0000 N   0  0
  -14.0571    4.2147    0.0000 C   0  0
  -15.5237    3.9003    0.0000 C   0  0
  -15.9848    2.4729    0.0000 C   0  0
  -14.9791    1.3599    0.0000 C   0  0
  -13.5124    1.6744    0.0000 C   0  0
  -13.0514    3.1018    0.0000 C   0  0
  -15.4404   -0.0682    0.0000 C   0  0
  -15.9014   -1.4956    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 28 31  1  0
 31 32  3  0
 17 33  1  0
 33 34  1  0
 34 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17114

> <plate>
PLATE 002

> <well>
M18

> <supplier_cmpd_name>
Vilazodone

> <ctcr_id>
5402

> <supplier_cmpd_id>
T1279

> <smiles>
Cl.NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3

> <pd_targets>
{HTR1A,HRH1,DRD2,DRD4,HTR2C,HTR6,SLC6A4,DRD3,HTR4,HTR7,HTR2A,HTR3A,HTR3B,ACHE,HTR1B,HTR1D,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A GPCR)"
,"SLC superfamily of solute carriers","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Dopamine receptor","Adrenergic recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Acetylcholine turnover","5-Hydroxytryptamine receptors","
Histamine receptors","Dopamine receptors","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System",Metabolism,"Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","GPCR ligand binding","Leishmania in
fection","Neurotransmitter clearance","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Glycerop
hospholipid biosynthesis","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Serotonin receptors","Histamine receptors","Dopamine 
receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,DRD3,HRH1,HTR1A,HTR4,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{"Vilazodone hydrochloride",163521-08-2,163521082,"Vilazodone HCl",Viibryd,UNII-U8HTX2GK8J,UNIIU8HTX2GK8J,"Vilazodone (Hydrochloride)",EMD-68843,EMD68843,U8HTX2GK8J,"EMD 68 843","Vilazodone hydrochlor
ide (USAN)","163521-08-2 (HCl)","163521082 (HCl)",CHEBI:70705,SB659746-A,SB659746A,"SB 659746A",SB-659746-A,EMD,T1279,T6232,S4259,Vilazodone}

> <pdid>
PD009553

> <targets>
{Others,5-HT Receptor,Serotonin Transporter}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6918313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    5.9879    2.5241    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    6.8010    0.0568    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.2798   -4.9368    0.0000 N   0  0
    6.7829   -6.3499    0.0000 C   0  0
    5.8106   -7.4921    0.0000 N   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    8.2585   -6.6240    0.0000 N   0  0
    8.7597   -8.0387    0.0000 C   0  0
    7.7835   -9.1776    0.0000 C   0  0
    8.2816  -10.5925    0.0000 C   0  0
    7.3025  -11.7299    0.0000 N   0  0
    5.8277  -11.4517    0.0000 C   0  0
    5.3320  -10.0359    0.0000 O   0  0
    4.8486  -12.5891    0.0000 C   0  0
    3.3746  -12.3110    0.0000 C   0  0
    9.7560  -10.8685    0.0000 C   0  0
   10.7323   -9.7297    0.0000 C   0  0
   10.2341   -8.3148    0.0000 C   0  0
   11.2133   -7.1774    0.0000 O   0  0
   12.6873   -7.4556    0.0000 C   0  0
   10.2544  -12.2841    0.0000 N   0  0
    9.2800  -13.4246    0.0000 C   0  0
    9.7804  -14.8387    0.0000 C   0  0
   11.2552  -15.1124    0.0000 O   0  0
   12.2297  -13.9720    0.0000 C   0  0
   11.7293  -12.5579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 25 31  2  0
 31 32  1  0
 32 33  2  0
 33 23  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17115

> <plate>
PLATE 002

> <well>
M19

> <supplier_cmpd_name>
Lazertinib

> <ctcr_id>
12055

> <supplier_cmpd_id>
T4485

> <smiles>
CN(C)Cc2cn(nc2c1ccccc1)c3nc(ncc3)Nc4cc(NC(=O)C=C)c(cc4OC)N5CCOCC5

> <pd_targets>
{JAK3,SYK,KDR,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase Syk family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase EGF
R family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Syk family","Type IV 
RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction","Cytokine Signaling in Immune system","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Signaling by Interleukins","Leis
hmania infection","Signaling by VEGF","GPCR downstream signalling","Interleukin-2 family signaling","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","G alpha (q) signalling events","In
terleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Gastrin-CREB signalling pathway via PKC and MAPK","FCGR3A-mediated IL
10 synthesis","EGFR Transactivation by Gastrin"}

> <broad_targets>
{}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{Lazertinib,1903008-80-9,1903008809,GNS-1480,GNS1480,YH25448,YH-25448,UNII-4A2Y23XK11,UNII4A2Y23XK11,4A2Y23XK11,"Lazertinib (USAN)","Lazertinib  (INN)","Lazertinib (YH25448,GNS-1480)","Lazertinib (YH2
5448,GNS1480)",CHEMBL4558324,SCHEMBL17670400,GTPL10136,BCP30440,EX-A1912,EXA1912,JNJ-73841937-AAA,JNJ73841937AAA,s8724,"WHO 1",T4485}

> <pdid>
PD087750

> <targets>
{"EGFR (del19)","EGFR (T790M)","EGFR (T790M/L858R)"}

> <classes>
{"JAK/STAT signaling"}

> <pubchem_cids>
{121269225}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   14.6088    2.1704    0.0000 F   0  0
   13.1424    1.8550    0.0000 C   0  0
   12.1364    2.9676    0.0000 F   0  0
   13.6027    3.2826    0.0000 F   0  0
   12.6811    0.4268    0.0000 C   0  0
   13.6867   -0.6861    0.0000 C   0  0
   13.2257   -2.1135    0.0000 C   0  0
   11.7590   -2.4280    0.0000 C   0  0
   10.7532   -1.3150    0.0000 C   0  0
   11.2144    0.1124    0.0000 C   0  0
    9.2853   -1.6273    0.0000 N   0  0
    8.8220   -3.0539    0.0000 C   0  0
    7.3549   -3.3660    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    6.8143   -0.8248    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17116

> <plate>
PLATE 002

> <well>
M20

> <supplier_cmpd_name>
Flibanserin

> <ctcr_id>
11286

> <supplier_cmpd_id>
T4297

> <smiles>
FC(F)(F)c1cccc(c1)N1CCN(CCn2c3ccccc3[nH]c2=O)CC1

> <pd_targets>
{HTR1A,HTR2A,DRD4,HTR1D,HTR1B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors","Dopamine receptors"}

> <broad_targets>
{DRD4,HTR1A,HTR2A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Flibanserin,167933-07-5,167933075,"167933 07 5",Bimt-17,Bimt17,"Bimt 17",Addyi,Girosa,BIMT-17-BS,BIMT17BS,"BIMT 17 BS",UNII-37JK4STR6Z,UNII37JK4STR6Z,"UNII 37JK4STR6Z",37JK4STR6Z,"Female Viagra (Stre
et Name)","Flibanserin (USAN:INN)",Filbanserin.,"Addyi (TN)","Flibanserin (USAN/INN)","BIMT 17BS","Girosa (proposed t",T4297}

> <pdid>
PD009349

> <targets>
{5-HT1A,5-HT2A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{6918248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.0337    2.1646    0.0000 O   0  0
   -5.1046   -0.0020    0.0000 C   0  0
   -5.8529   -1.3030    0.0000 C   0  0
   -7.3529   -1.3050    0.0000 O   0  0
   -5.1011   -2.6020    0.0000 N   0  0
   -5.8494   -3.9030    0.0000 C   0  0
   -5.2289   -5.2546    0.0000 S   0  0
   -6.3440   -6.2579    0.0000 C   0  0
   -7.6428   -5.5074    0.0000 C   0  0
   -7.3303   -4.0403    0.0000 N   0  0
   -5.8564    1.2969    0.0000 C   0  0
   -7.3564    1.2924    0.0000 C   0  0
   -8.1104    2.5892    0.0000 C   0  0
   -7.3644    3.8905    0.0000 C   0  0
   -5.8644    3.8951    0.0000 C   0  0
   -5.1104    2.5983    0.0000 C   0  0
   -4.1104    2.6014    0.0000 O   0  0
   -9.6104    2.5846    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 22 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17117

> <plate>
PLATE 002

> <well>
M21

> <supplier_cmpd_name>
EAI045

> <ctcr_id>
11548

> <supplier_cmpd_id>
T6824

> <smiles>
c1ccc2c(c1)CN(C2=O)C(C(=O)Nc1sccn1)c1cc(ccc1O)F

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EAI045,1942114-09-1,1942114091,EAI-045,CHEMBL4214567,GTPL9222,SCHEMBL18472992,AMY9112,BCP17698,EX-A1735,EXA1735,BDBM50453891,s8242,AKOS030573300,CCG-268438,CCG268438,CS-5835,CS5835,AC-29880,AC29880,A
K607730,AS-55933,AS55933,HY-100213,HY100213,Q27077145,FC=1C=CC(=C(C=1)C(C(=O)NC=1SC=CN=1)N1C(C2=CC=CC=C2C1)=O),T6824}

> <pdid>
PD048224

> <targets>
{EGFR,"EGFR mutants"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{121231412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   11.9554   -0.6930    0.0000 H   0  3
    9.4554   -0.6930    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24  9  1  0
 24 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17118

> <plate>
PLATE 002

> <well>
M22

> <supplier_cmpd_name>
Clomipramine hydrochloride

> <ctcr_id>
2517

> <supplier_cmpd_id>
T0255

> <smiles>
[H+].[Cl-].CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

> <pd_targets>
{SLC6A3,KCNJ6,DRD2,HRH1,HTR2A,TPR,SLC6A2,SLC6A4,ADRA1A,TSHR,CYP2D6,ADRA1B,IMPA1,TP53,CYP3A4,CYP1A2,ADRA1D,HTR7,HTR2C,HRH2,KMT2A,MEN1,RORC,THPO,LEF,CHRM1,ABCB11,NPSR1,ADRA2A,ADRA2B,ADRA2C,HTR2B,HTR1A,H
TR1B,HTR1D,HTR1F,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,PSMA6,TIM10,DRD3,REP,LMNA,PMP22,FFP,FTL,KDM4E,MAPT,THRB,CHRM4,SIGMAR1,SLC22A1,MTOR,CACNA1C,CHRM5,CHRM3,CHRM2,KCNJ5,GSTP1}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein","Other cytosolic protein","Electrochemical transporte
r","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor",Protease,"Primary active transporter","Ligand-gated ion channe
l",Transferase,Eraser,Kinase,"SLC superfamily of solute carriers","Potassium channels","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochro
me P450 family 3","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Metallo protease","ATP-binding cassette","5HT3 receptor","Lysine demethylase","Protein Kinase","Voltage
-gated calcium channel","SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 fa
mily 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","ABCB subfamily","Short peptide receptor (family A GPCR)","Jumonji domain-containing","N
uclear hormone receptor subfamily 1 group A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Dopamine receptor","Histamine receptor","Serotonin receptor","Adre
nergic receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Acetylcholine receptor","Neuro
peptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Voltage-gated ion channels","G protein-coupled receptors","Cytochrome P450","Inositol phosp
hate turnover","Nuclear hormone receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Anti-infective targets","Chromatin modifying enzymes","Sigma receptors","Kinases (EC 2
.7.x.x)","SLC6 neurotransmitter transporter family","Potassium channels","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Glycoprotein hormone receptors","CYP2
 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","ABCB subfamily","Neuropeptide S re
ceptor","5-HT<sub>3</sub> receptors","Viral protein targets","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SLC22 family of organic cation and anion transporters",Atypical,"Voltage-
gated calcium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-rel
ated kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Metabolism of proteins","Tra
nsport of small molecules","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Biological oxidations","Inositol phosphate metabo
lism","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation",Mitotic,"Nervous system development","Membrane Trafficking","P
ost-translational protein modification","SLC-mediated transmembrane transport","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Leis
hmania infection","Neurotransmitter clearance","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","G1/S DNA Damage Checkpoints","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Metabolism of steroids","Regulation of mitotic cell cycle",
"SARS-CoV Infections","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding",SUMOylation,"Transport of bile salts and organic acids","metal io
ns and amine compounds","Axon guidance","Phase II - Conjugation of compounds","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","GABA receptor activation","Class A/1 (Rhodopsin-like re
ceptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type",
"p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","APC/C-
mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","SUMO 
E3 ligases SUMOylate target proteins","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Glutat
hione conjugation","GABA B receptor activation","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response"
,"Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins"
,"SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Organic cation transport","Regulation of TP53 Act
ivity","NCAM1 interactions","Activation of GABAB receptors","Dopamine receptors","Histamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"CY
P2E1 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Synthesis of bile ac
ids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 genome","Nuclear Envelope (NE) Reassembly","Activation of AMPK d
ownstream of NMDARs","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc20 
mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GSTP1,HTR2A,HTR2B,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotonin transporter (SERT) inhibitor"}

> <synonyms>
{732177,"Clomipramine hydrochloride",17321-77-6,17321776,"Clomipramine HCL",Anafranil,"3-Chloroimipramine hydrochloride","3Chloroimipramine hydrochloride","Chloroimipramine monohydrochloride",UNII-2LX
W0L6GWJ,UNII2LXW0L6GWJ,"Chlorimipramine hydrochloride","Clomipramine (hydrochloride)","Clomipramine Monohydroc",T0255,SAM002264601,2300061,Prestw-269,CPD000058295,"CLOMIPRAMINE HYDROCHLORIDE"}

> <pdid>
PD009943

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{68539,25010313,25210450,657299}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   11.9997    0.0000 F   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2910   -8.2504    0.0000 Cl  0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9073   -5.2526    0.0000 O   0  0
   -5.2053   -6.0044    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 23  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17119

> <plate>
PLATE 002

> <well>
N3

> <supplier_cmpd_name>
Cisapride

> <ctcr_id>
3269

> <supplier_cmpd_id>
T1291

> <smiles>
CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC

> <pd_targets>
{MAPT,GSC2,KCNH2,HTR4,HTR3A,HTR2A,CYP2D6,CYP3A4,AMPC,RAD52,ADRA2A,ADRA1A,ADRA1B,HTR1A,HTR3B,HTR3C,HTR3D,HTR3E,HTR7,DRD2,HTR2B,HTR2C,ADRA1D,ADRA2B,ADRA2C,HTR1B,HTR1D,HTR1F,HMGCR,DRD3,CACNA1C,SLC6A4,SCN
5A,SIGMAR1,CACNA1D,CACNA1F,CACNA1S,ABCB11}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,Transferase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion 
channel","Cytochrome P450",Hydrolase,Oxidoreductase,"Electrochemical transporter","Primary active transporter","Potassium channels","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrom
e P450 family 2","Cytochrome P450 family 3","Voltage-gated calcium channel","SLC superfamily of solute carriers","Voltage-gated sodium channel","ATP-binding cassette","Voltage-gated potassium channel"
,"Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 3
A4","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","Cytochrome P450","Lanosterol biosynthesis
 pathway","SLC superfamily of solute carriers","Sigma receptors","ATP-binding cassette transporter family","Potassium channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","CYP2 famil
y: drug metabolising subset","CYP3 family",Adrenoceptors,"Dopamine receptors","Voltage-gated calcium channels","SLC6 neurotransmitter transporter family","Voltage-gated sodium channels","ABCB subfamil
y","Voltage-gated potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Disease,"Signal Transduction",Metabolism,"DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Cardiac conduction","Infectious disease",
"Signaling by GPCR","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e 3 - rapid repolarisation","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repai
r","Metabolism of steroids","Axon guidance","Neurotransmitter clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Class A
/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulati
on of cholesterol biosynthesis by SREBP (SREBF)","NCAM signaling for neurite out-growth","Serotonin clearance from the synaptic cleft","L1CAM interactions","Potential therapeutics for SARS","Bile acid
 and bile salt metabolism","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of mar
esins","HDR through Single Strand Annealing (SSA)","Activation of gene expression by SREBF (SREBP)","NCAM1 interactions","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts",
"Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine
 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{HTR2A,HTR3A,HTR4,KCNH2}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{RESTW43,cisapride,81098-60-4,81098604,CHEMBL74656,Rel-Cisapride,RelCisapride,NCGC00016944-01,NCGC0001694401,(?)-Cisapride,(?)Cisapride,CAS-81098-60-4,CAS81098604,Prestwick3_000430,Prestwick3000430,Pr
estwick3-000430,"Prestwick3 000430",BSPBio_000420,BSPBio000420,BSPBio-000420,"BSPBio 000420",MLS002153807,BPBio1_000462,BPBio1000462,BPBio1-000462,"BPBio1 000462",SCHEMBL1759279,CHEBI:93034,HMS2096E22
,HMS2234H05,HMS3713E22,HMS3886E17,ZINC4215367,BDBM503886,Prestw-430,Cisapride}

> <pdid>
PD009896

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
    7.5973   -0.3766    0.0000 H   0  3
    5.0973   -0.3766    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17120

> <plate>
PLATE 002

> <well>
N4

> <supplier_cmpd_name>
Methoxamine hydrochloride

> <ctcr_id>
315

> <supplier_cmpd_id>
T0993

> <smiles>
[H+].[Cl-].COc1ccc(OC)c(c1)C(O)C(C)N

> <pd_targets>
{BLM,MAPK1,KMT2A,MEN1,ADRA2A,ADRA2B,ADRA2C,ADRA1B,ADRA1A,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Small molecule receptor (family A GPCR)","CMGC protein kinase group
","Monoamine receptor","CMGC protein kinase MAPK family","Adrenergic receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","Immune System","Signal Transduction","DNA Double-Strand Break Repair","Innate Immune System","Signaling by GPCR","Homology Directed Repair","Toll-like Receptor Cascades","GPCR ligand bi
nding","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination 
(HRR)","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","MAP kinase activation",Adrenoceptors,"Presynaptic phase of homologous
 DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026749996,"METHOXAMINE HYDROCHLORIDE",61-16-5,61165,"61 16 5","Methoxamine HCl",METHOXAMINEHYDROCHLORIDE,"2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride","2amino1(2,5dimethoxyphenyl)pro
pan1ol hydrochloride","2 amino 1 (2,5 dimethoxyphenyl)propan 1 ol hydrochloride",MLS000069686,"Methoxamini hydrochloridum",2-amino-1-(2,2amino1(2,"2 amino 1 (2",5-dimethoxyphenyl)p,5dimethoxyphenyl)p,
"5 dimethoxyphenyl)p",T0993,Prestw-535,"Methoxamine hydrochloride"}

> <pdid>
PD010058

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657286,6081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
   10.3056    0.0059    0.0000 Cl  0  0
    1.2844    3.7485    0.0000 C   0  0
    2.5857    3.0025    0.0000 N   0  0
    2.5914    1.5017    0.0000 C   0  0
    3.8934    0.7553    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    5.2076   -2.9933    0.0000 C   0  0
    6.5102   -3.7370    0.0000 C   0  0
    7.8056   -2.9808    0.0000 C   0  0
    7.7984   -1.4808    0.0000 C   0  0
    6.4958   -0.7371    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17121

> <plate>
PLATE 002

> <well>
N5

> <supplier_cmpd_name>
Atomoxetine hydrochloride

> <ctcr_id>
11080

> <supplier_cmpd_id>
T0869

> <smiles>
Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1

> <pd_targets>
{SLC6A4,SLC6A2,SLC6A3,CYP2D6,CYP1A2,TSHR,LEF,CYP3A4,NET,KCNH2,KLF10,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,KCNJ3,OPRK1,BLM,PMP22,LMNA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Membrane receptor","Ion channel","Unclassified protein","Electrochemical transporter","Cytochrome P450","Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel",
"Ligand-gated ion channel","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","
Potassium channels","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Metallo protease MAE cl
an","Cytochrome P450 family 3A","Voltage-gated potassium channel","NMDA receptor","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P45
0 1A1","Metallo protease M34 family","Cytochrome P450 3A4","Opioid receptor","Other nuclear protein"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","SLC6 neurotransmitter transporter fami
ly","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","Potassium channels","Opioid receptors","Monoamine transporter subfamily","Voltage-gated potass
ium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Neuronal System",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biological oxidations","
Infectious disease","Metabolism of lipids","Cardiac conduction","RNA Polymerase II Transcription","Neurotransmitter clearance","SLC transporter disorders","Phase I - Functionalization of compounds","L
eishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic 
signal transmission","Generic Transcription Pathway","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia
 infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","GABA receptor a
ctivation","Transcriptional Regulation by MECP2",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","GABA B receptor activation","MECP2 regulat
es neuronal receptors and channels","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of mar
esin-like SPMs","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","DNA Repair","Developmental Biology","Cell Cycle","DNA Double-Strand Break Repair"
,"Nervous system development",Mitotic,"Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","HDR through Homologous Recombination (HRR) or Single Strand
 Annealing (SSA)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Pres
ynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"norepinephrine transporter inhibitor"}

> <synonyms>
{"Atomoxetine hydrochloride","Atomoxetine HCL",82248-59-7,82248597,Strattera,"TOMOXETINE HYDROCHLORIDE","(R)-Tomoxetine hydrochloride","(R)Tomoxetine hydrochloride","(R)-N-Methyl-3-phenyl-3-(o-tolylox
y)propan-1-amine hydrochloride","(R)NMethyl3phenyl3(otolyloxy)propan1amine hydrochloride","(R)-(-)-Tomoxetine hydrochloride","(R)()Tomoxetine hydrochloride",T0869}

> <pdid>
PD010121

> <targets>
{5-HT,"DA transporter","Norepinephrine (NE) transporter"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{54840}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
   -2.5953   -3.0022    0.0000 O   0  0
   -3.8990   -0.7544    0.0000 C   0  0
   -5.1978   -1.5065    0.0000 N   0  0
   -6.4983   -0.7591    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987   -0.7515    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17122

> <plate>
PLATE 002

> <well>
N6

> <supplier_cmpd_name>
Phenylephrine hydrochloride

> <ctcr_id>
10923

> <supplier_cmpd_id>
T0453

> <smiles>
Oc1cccc([C@@H](O)CNC)c1.Cl

> <pd_targets>
{HIF1A,ADRA1A,ADRA1D,ADRA1B,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,NFKB1,TSHR,GAA,BLM,LMNA,KDM4E}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Family A G protein-coupled receptor",Hydrolase,Eraser,"Small molecule recep
tor (family A GPCR)","Peptide receptor (family A GPCR)","Lysine demethylase","Monoamine receptor","Glycohormone receptor","Jumonji domain-containing","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes",Adrenoceptors,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Disease,"Immune System","DNA Repair","Cell Cycle","Cellular responses to stress","Signaling by GPCR","Infectious disease","Cytokine Sign
aling in Immune system","Diseases of metabolism","DNA Double-Strand Break Repair",Mitotic,"Cellular response to hypoxia","GPCR ligand binding","Leishmania infection","Signaling by Interleukins","Disea
ses of carbohydrate metabolism","Homology Directed Repair","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Leishmania paras
ite growth and survival","Interleukin-1 family signaling","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Am
ine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Glycogen storage disease type II (GAA)","HDR through Homologous Recombinat
ion (HRR)","Mitotic Anaphase",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Nuclear
 Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"PHENYLEPHRINE HYDROCHLORIDE","Phenylephrine HCl",61-76-7,61767,"L-PHENYLEPHRINE HYDROCHLORIDE","LPHENYLEPHRINE HYDROCHLORIDE","Metaoxedrine chloride",Adrianol,Biomydrin,Mydfrin,Neophryn,Nostril,Pref
rin,Rhinall,Neo-Synephrine,NeoSynephrine,"Alcon Efrin",(R)-(-)-Phenylephrine,(R)()Phenylephrine,T0453,"Phenylephrine hydrochloride"}

> <pdid>
PD010076

> <targets>
{"¦Á-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5284443}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   11.5279   -5.8514    0.0000 H   0  3
    9.0279   -5.8514    0.0000 Cl  0  5
    0.7549   -8.5847    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 Cl  0  0
   -3.8967    0.7484    0.0000 C   0  0
    5.1017   -6.1218    0.0000 C   0  0
    6.5271   -5.6548    0.0000 O   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5071   -8.7638    0.0000 C   0  0
    4.8900  -10.1319    0.0000 C   0  0
    5.7654  -11.3509    0.0000 O   0  0
    5.1482  -12.7190    0.0000 C   0  0
    6.0214  -13.9387    0.0000 C   0  0
    5.4018  -15.3047    0.0000 C   0  0
    3.9089  -15.4511    0.0000 C   0  0
    3.0357  -14.2315    0.0000 C   0  0
    3.6553  -12.8655    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
  7 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17123

> <plate>
PLATE 002

> <well>
N7

> <supplier_cmpd_name>
Nefazodone hydrochloride

> <ctcr_id>
6177

> <supplier_cmpd_id>
T3275

> <smiles>
[H+].[Cl-].CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4

> <pd_targets>
{KMT2A,MEN1,LMNA,MAPT,NPSR1,ACHE,HTR2A,SLC6A4,HTR1A,SLC6A2,CYP3A4,ADRA1A,DRD2,HTR2C,ABCB11,ADRA2A,ADRA2C,SLC6A3,HRH1,CHRM2,ABCB1,ABCC4,ADRA1B,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical t
ransporter","Cytochrome P450","Primary active transporter","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solu
te carriers","Cytochrome P450 family 3","ATP-binding cassette","Potassium channels","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrom
e P450 family 3A","ABCB subfamily","ABCC subfamily","Voltage-gated potassium channel","Neuropeptide receptor","Serotonin receptor","Cytochrome P450 3A4","Adrenergic receptor","Dopamine receptor","Hist
amine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Cytochrome P450","ATP-binding cassette transporter family","
Voltage-gated ion channels","Neuropeptide S receptor","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","CYP3 family",Adrenoceptors,"Dopamine receptors","ABCB subfamily","Hist
amine receptors","Acetylcholine receptors (muscarinic)","ABCC subfamily","Potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,Metabolism,"Signal Transduction",Hemostasis,"Muscle contraction",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Metabolism of lipids","Si
gnaling by GPCR","Disorders of transmembrane transporters","Abacavir transport and metabolism","Platelet activation","signaling and aggregation","Cardiac conduction","M Phase","Neurotransmitter recept
ors and postsynaptic signal transmission","Leishmania infection","Phospholipid metabolism","GPCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of specialized p
roresolving mediators (SPMs)","Metabolism of steroids","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Mitotic Metaphase and Anaphas
e","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from 
the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infant
ile (PKDYS)","Platelet degranulation","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Amine ligand-bin
ding receptors","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cyt
okines production","Serotonin receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine recept
ors","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,CYP3A4,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"adrenergic inhibitor","norepinephrine reuptake inhibitor","serotonin receptor antagonist","serotonin reuptake inhibitor"}

> <synonyms>
{RESTW115,"NEFAZODONE HYDROCHLORIDE",82752-99-6,82752996,"Nefazodone Hcl",Serzone,Dutonin,Menfazona,Rulivan,Reseril,"BMY 13754","Nefazodone (hydrochloride)",BMY-13754,BMY13754,Nefadar,UNII-27X63J94GR,
UNII27X63J94GR,MJ-13754-1,MJ137541,"MJ 13,754-1","MJ 13,7541",CHEBI:7495,27X63J94GR,MFCD00935760,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T3275,SAM001246653,Prestw-1152,"Nefazodone hydrochloride
",CPD000449297,"Nefazodone HCl"}

> <pdid>
PD001694

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25137870,54911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17124

> <plate>
PLATE 002

> <well>
N8

> <supplier_cmpd_name>
Rauwolscine hydrochloride

> <ctcr_id>
1746

> <supplier_cmpd_id>
T4429

> <smiles>
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12

> <pd_targets>
{HTR1B,HTR1F,HTR2B,HTR5A,ADRA2C,ADRA2A,ADRA2B,HTR2A,HTR1D,CYP2D6,ADRA1A,ADRA1B,ADRA1D,CACNA1C,TOP1,HTR7,DRD2,HTR1E,HTR1A,SCN1A,SCN2A,SCN3A,DRD1,DRD3,DRD4,DRD5,CDC25A,THRB,PMP22,HPGD,MTOR,HTR6,HTR2C,KC
NJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8,KMT2A,MEN1,MAPT,NS1,ALD,KDM4E,TGR,ALDH1A1,CHRM1,CYP1A2,NFKB1,CYP3A4,IMPA1,LMNA,TSHR,HIF1A,AMPC,ADORA2B,BLM,BCHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Isomerase,Phosphatase,"Nucle
ar receptor",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Voltage-gated calcium channel","Voltage-gated sodium channel","Protein Phosphatase","Nuclear hormone receptor 
subfamily 1","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase g
roup","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical prote
in kinase FRAP subfamily","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Reader,Eraser,Oxidoreductase,Hydrolase,Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","C
ytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","DNA topoisomerases","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x
.x)","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Dopamine receptors","1A. Thyroid hormone receptors","Prostaglandin synthase
s",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","Inositol phosphate turnover","1.14.11.- Histone demethylases","Acetylcholine
 receptors (muscarinic)","CYP1 family","CYP3 family","Inositol monophosphatase","Glycoprotein hormone receptors","Acetylcholine turnover","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology","Metabolism of proteins",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Nervous system de
velopment","Post-translational protein modification","Infectious disease","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","GPCR ligand binding","Phase I - Functionali
zation of compounds","Axon guidance",SUMOylation,"Leishmania infection","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","SUMO E3 ligase
s SUMOylate target proteins","Leishmania parasite growth and survival","p53-Independent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Amine ligan
d-binding receptors",Xenobiotics,"NCAM1 interactions","SUMOylation of DNA replication proteins","Anti-inflammatory response favouring Leishmania parasite infection","p53-Independent DNA Damage Respons
e","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","Dopamine receptors","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","Neuronal System
","Immune System","Cellular responses to external stimuli","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Inositol phosphate metabolism",Mitotic,"Cellular responses to 
stress","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Cellular response to hypoxia","Activatio
n of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of maresins","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","Phospholipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR)","Synthesis of PC","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and st
rand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,DRD3,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{beta-Yohimbine,betaYohimbine,549-84-8,549848,Isorauhimbin,NSC407306,CHEBI:48565,"methyl 17-hydroxy-20xi-yohimban-16-carboxylate","methyl 17hydroxy20xiyohimban16carboxylate","3-Epirauwolscine; 3-epi-R
auwolscine","3Epirauwolscine; 3epiRauwolscine","Methyl 17-hydroxyyohimban-16-carboxylate","Methyl 17hydroxyyohimban16carboxylate",alpha-Yohimbine;Corynanthidine;Isoyohimbine,alphaYohimbine;Corynanthid
ine;Isoyohimbine,483-09-0,483090,Cor,T2142,T4429,"NSC 407306","Yohimbine hydrochloride","Rauwolscine hydrochloride",Rauhimbin}

> <pdid>
PD001539

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 N   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 N   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7912    6.0075    0.0000 C   0  0
   -9.0891    5.2555    0.0000 C   0  0
  -10.3893    6.0034    0.0000 C   0  0
  -10.3917    7.5034    0.0000 C   0  0
   -9.0938    8.2555    0.0000 C   0  0
   -9.0962    9.7555    0.0000 Cl  0  0
   -7.7936    7.5075    0.0000 C   0  0
   -6.4958    8.2596    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17125

> <plate>
PLATE 002

> <well>
N9

> <supplier_cmpd_name>
Cariprazine

> <ctcr_id>
11302

> <supplier_cmpd_id>
T4577

> <smiles>
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1

> <pd_targets>
{DRD3,HTR2A,DRD2,ADRA1A,ADRA1B,ADRA1D,DRD4,KCNH2,HTR7,HTR1A,DRD5,HTR2B,HRH1,VDR}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Monoamine receptor","Voltage-gated 
potassium channel","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine receptor","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone
 receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Histamine receptors","Voltage-gated pota
ssium channels","Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction",Disease,"Signaling by GPCR","Cardiac conduction","Infectious disease","GPCR ligand binding","Phase 3 - rapid repolarisation","Leishmania infection","Class A
/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Ser
otonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOyl
ate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{DRD2,DRD3}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{Cariprazine,839712-12-8,839712128,RGH-188,RGH188,"RGH 188",Cariprazine(RGH188),UNII-F6RJL8B278,UNIIF6RJL8B278,MP-214,MP214,F6RJL8B278,CHEMBL3085826,"Cariprazine (USAN:INN)",Reagila,cis-Cariprazine,ci
sCariprazine,trans-Cariprazine,transCariprazine,"MP 214","RGH-188; Cariprazine","RGH188; Cariprazine","Cariprazine (USAN/INN)",Caripraz,T4577}

> <pdid>
PD009328

> <targets>
{D3,D2,5-HT1A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11154555}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    6.3982   -1.8787    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17126

> <plate>
PLATE 002

> <well>
N10

> <supplier_cmpd_name>
Adrenalone hydrochloride

> <ctcr_id>
6736

> <supplier_cmpd_id>
T0948

> <smiles>
Cl.CNCC(=O)c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026749981,"Adrenalone hydrochloride",62-13-5,62135,"ADRENALONE HCL","Adrenone hydrochloride","Kephrine hydrochloride","Epinephrine ketone hydrochloride","3',4'-Dihydroxy-2-(methylamino)acetopheno
ne hydrochloride","3',4'Dihydroxy2(methylamino)acetophenone hydrochloride",UNII-NN82YWE2IC,UNIINN82YWE2IC,Adrenalone,T0948,S3185,"Adrenalone HCl"}

> <pdid>
PD013683

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{74764544,44722464,66136}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 Cl  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17127

> <plate>
PLATE 002

> <well>
N11

> <supplier_cmpd_name>
Lamotrigine

> <ctcr_id>
4982

> <supplier_cmpd_id>
T0680

> <smiles>
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl

> <pd_targets>
{CYP2D6,MAPK1,BLM,DFRA17,SCN2A,SCN1A,SCN3A,SCN10A,PMP22,CHRM1,SCN4A,SCN5A,SCN9A,SCN11A,SCN7A,SCN8A,CACNA1E,ADORA1,ADORA2A,ADRA1A,ADRA2A,ADRB1,DRD1,DRD5,DRD2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,G
ABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HRH1,OPRK1,CHRNA1,HTR2A,HTR3A,GRIA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Cytochrome P450",Kinase,Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","C
ytochrome P450 family 2","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","GABA-A receptor","Peptide receptor (family A GPCR)",
"Nicotinic acetylcholine receptor","5HT3 receptor","Ionotropic glutamate receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Monoamine receptor","Nucleotide-like receptor (family A GPCR
)","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","AMPA receptor","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Acetylcholine receptor","Adenosine
 receptor","Adrenergic receptor","Dopamine receptor","Histamine receptor","Opioid receptor","Serotonin receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","CYP2 family: drug metabolising subset
","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated sodium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Adenosine receptors",Adrenoceptors,"Dopamine 
receptors","Histamine receptors","Opioid receptors","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","Mitogen-activated
 protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","DNA Repair","Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Biological oxidations","Inn
ate Immune System","DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Integration of energy metabolism","Infectious disease","RNA Polymerase II Transcription","Transmis
sion across Chemical Synapses","Post-translational protein modification","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","EGR2 and S
OX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Regulation of insulin secretion","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and pos
tsynaptic signal transmission","Asparagine N-linked glycosylation","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","L1CAM interactions","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","Acetylcholine binding and dow
nstream events","Transport to the Golgi and subsequent modification",Xenobiotics,"MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","Interaction between L1 and A
nkyrins","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels
","Postsynaptic nicotinic acetylcholine receptors","ER to Golgi Anterograde Transport","CYP2E1 reactions","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine
 receptors","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Dopamine receptors","Histamine receptors","Highly calcium permeable postsynaptic nicotinic
 acetylcholine receptors","Serotonin receptors","Cargo concentration in the ER","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange"
,"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"serotonin receptor antagonist","sodium channel blocker"}

> <synonyms>
{lamotrigine,84057-84-1,84057841,"6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine","6(2,3Dichlorophenyl)1,2,4triazine3,5diamine",Lamictal,"Lamictal Cd","Lamictal XR","Lamotriginum (Latin)","Lamotrig
ina (Spanish)",Lamotriginum,"BW 430C",BW-430C,BW430C,Lamotrigina,"Lamictal ODT",3,5-Diamino-6-(2,5Diamino6(2,3-dichl,3dichl,T0680,SAM001246697,1505610,Prestw-1492,Lamotrigine,CPD000058464,LAMOTRIGINE}

> <pdid>
PD000352

> <targets>
{Autophagy,Sodium Channel}

> <classes>
{anticonvulsant,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 N   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3093    9.7517    0.0000 C   0  0
   -0.0128   10.5060    0.0000 O   0  0
   -2.6114   10.4982    0.0000 C   0  0
   -2.7567   11.9783    0.0000 C   0  0
   -4.2255   12.2827    0.0000 C   0  0
   -4.9689   10.9799    0.0000 C   0  0
   -3.9596    9.8703    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17128

> <plate>
PLATE 002

> <well>
N12

> <supplier_cmpd_name>
Terazosin hydrochloride

> <ctcr_id>
7066

> <supplier_cmpd_id>
T0197

> <smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4

> <pd_targets>
{ADRA1A,ADRA1D,ADRA2A,ADRA2C,NFO,KMT2A,MEN1,FFP,ADRA1B,ADRA2B,KDM4E,GLA,GAA,ALDH1A1,KCNH2,HPGD,HTT,SMN1,AMPC,LMNA,HSD17B10,MAPK1,ALD,SLC22A1,ABCC4,KCNH6,KCNH7,TGFB1,TSHR,LEF,TP53,CHRM1,RORC}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Ion channel","Unclassified protein","Other nuclear protein",Transporter,"Secreted protein","Transcription factor","Family A G protein-coupled recept
or",Hydrolase,Reader,Transferase,Eraser,Oxidoreductase,"Voltage-gated ion channel",Kinase,"Electrochemical transporter","Primary active transporter",Protease,"Small molecule receptor (family A GPCR)",
Bromodomain,"Lysine demethylase","Potassium channels","Methyl-lysine/arginine binding protein","Protein Kinase","SLC superfamily of solute carriers","ATP-binding cassette","Peptide receptor (family A 
GPCR)","Metallo protease","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium channel","Tudor domain","CMGC protein kinase group","SLC22 family of organic cation and anion transp
orters","ABCC subfamily","Glycohormone receptor","Metallo protease MAE clan","Adrenergic receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Acetylcholine receptor","CMGC protei
n kinase ERK1","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.
x)","SLC superfamily of solute carriers","ATP-binding cassette transporter family",Adrenoceptors,"1.14.11.- Histone demethylases","Potassium channels","Prostaglandin synthases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","SLC22 family of organic cation and anion transporters","ABCC subfamily","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Voltage-gated potassium chann
els","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Muscle contraction","Gene expression (Transcription)","Metabolism of RNA","Cell Cycle","Immune System","Transport of small molecules",Hemostasis,"Neuronal Sy
stem","Signaling by GPCR","Metabolism of lipids","Diseases of metabolism","Biological oxidations","Cardiac conduction","RNA Polymerase II Transcription","Metabolism of non-coding RNA",Mitotic,"Metabol
ism of amino acids and derivatives","Innate Immune System","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Potassium Channels","Diseases of signal transductio
n by growth factor receptors and second messengers","Infectious disease","Cell Cycle Checkpoints","GPCR ligand binding","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Phase I - Funct
ionalization of compounds","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","snRNP Assembly","M Phase","Branched-chain amino
 acid catabolism","Toll-like Receptor Cascades","Transport of bile salts and organic acids","metal ions and amine compounds","Response to elevated platelet cytosolic Ca2+","Voltage gated Potassium cha
nnels","Signaling by TGF-beta Receptor Complex in Cancer","Leishmania infection","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Class A/1 (Rhodopsin-like receptors)","Glycosph
ingolipid metabolism","Glycogen storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (T
LR5) Cascade","Organic cation/anion/zwitterion transport","Platelet degranulation","Loss of Function of SMAD2/3 in Cancer","Leishmania parasite growth and survival","Uptake and function of anthrax tox
ins","p53-Dependent G1/S DNA damage checkpoint","Amine ligand-binding receptors","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activ
ity","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Organic cation transport","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Anti-inflammatory response favouring Leishmania paras
ite infection","p53-Dependent G1 DNA Damage Response",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Stabilization 
of p53","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1",
"ERK/MAPK targets","ERKs are inactivated","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Opera_ID_1910,OperaID1910,Opera-ID-1910,"Opera ID 1910",Prestwick0_000751,Prestwick0000751,Prestwick0-000751,"Prestwick0 000751",Prestwick1_000751,Prestwick1000751,Prestwick1-000751,"Prestwick1 00075
1",Prestwick2_000751,Prestwick2000751,Prestwick2-000751,"Prestwick2 000751",Prestwick3_000751,Prestwick3000751,Prestwick3-000751,"Prestwick3 000751",141269-44-5,141269445,SCHEMBL6528,Lopac0_001138,Lop
ac0001138,Lopac0-001138,"Lopac0 001138",REGID_for_CID_5401,REGIDforCID5401,REGID-for-CID-5401,"REGID for CID 5401",BSPBio_000762,BSPBio000762,BSPBio-000762,"BSPBio 000762",MLS001201836,MLS006011889,SP
Bio_002701,SPBio002701,SPBio-002701,"SPBio 002701",BPBio1_000840,BPBio1000840,BPBio1-000840,"BPBio1 000840",GTPL7302,MET029,DTXSID3023639,HMS20,T0197,SAM002589982,"Terazosin hydrochloride",CPD00005830
9}

> <pdid>
PD002848

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17129

> <plate>
PLATE 002

> <well>
N13

> <supplier_cmpd_name>
Mirtazapine

> <ctcr_id>
2914

> <supplier_cmpd_id>
T0137

> <smiles>
CN1CCN2C(C1)c3ccccc3Cc4cccnc24

> <pd_targets>
{ADRA2A,HTR2A,DRD2,HTR2C,HTR7,CYP2C19,CYP2D6,ADRA2C,HTR1A,SLC6A2,TSHR,CYP2C9,ADRA2B,ADRA1A,ADRA1B,ADRA1D,HRH1,CYP1A2,DRD3,HTR3A,OPRK1,AMPC,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","5HT3 receptor","Monoamine receptor","Cytochrome P450 f
amily 2C","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Glycohormone receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Adrenergic receptor","Se
rotonin receptor","Dopamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Histamine receptor","Cytochrome P450 1A1","Opioid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","Dopamine receptors","CYP2 family: drug meta
bolising subset","Glycoprotein hormone receptors","Histamine receptors","CYP1 family","5-HT<sub>3</sub> receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Gene expression (Transcription)","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","
RNA Polymerase II Transcription","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Tran
scription Pathway","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Amine ligand-b
inding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"MECP2 regulates neuronal receptors and channels",Adrenoceptors,"Serotonin receptors","Dopamine recep
tors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2C}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{mirtazapine,85650-52-8,85650528,Remeron,61337-67-5,61337675,Mepirzepine,Remergil,Zispin,Remergon,Mirtazepine,Rexer,6-Azamianserin,6Azamianserin,"Remeron SolTab",Mepirzapin,Mirtazipine,Promyrtil,Norse
t,"ORG 3770",Mirtazapina,Avanza,Mirtazapinum,"Mirtazapinum (INN-Latin)","Mirtazapinum (INNLatin)",Mi,T0137,SAM001246659,Prestw-1144,Mirtazapine,CPD000466347}

> <pdid>
PD000124

> <targets>
{5-HT Receptor,Adrenergic Receptor,Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{4205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   11.4855   -2.7614    0.0000 H   0  3
    8.9855   -2.7614    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.2211    1.4430    0.0000 C   0  0
   -8.4711    2.7420    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 15 23  1  0
 23 24  2  0
 24 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17130

> <plate>
PLATE 002

> <well>
N14

> <supplier_cmpd_name>
Betaxolol hydrochloride

> <ctcr_id>
6508

> <supplier_cmpd_id>
T0226

> <smiles>
[H+].[Cl-].CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1

> <pd_targets>
{ADRB1,ADRB3,ADRB2,BLM,LMNA,GAA,AMPC,CYP2D6,CYP1A2,CHRM1,CYP2C9,KMT2A,MEN1,LEF}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor",Enzyme,"Other nuclear protein","Epigenetic regulator",Hy
drolase,"Cytochrome P450",Reader,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1",Bromodomain,"Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 
family 2C","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2C9","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,Enzymes,"3.2.1.- Glycosidases","Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production","DNA Repair","Cell Cycle",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair",Mitotic,"Diseases of metabolism","Biological oxidations","Signaling by GPCR","Homology
 Directed Repair","M Phase","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","GPCR ligand binding","Uptake and actions of bacterial toxins","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Up
take and function of anthrax toxins","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen storage disease type II (GAA)",Xenobiotics,"Amine ligand-binding receptors","Homologous D
NA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Presynapt
ic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Betaxolol hydrochloride",63659-19-8,63659198,"Betaxolol HCL",Betoptima,Betoptic,Kerlone,Lokren,"Betaxolol (hydrochloride)","Betaxolo Hydrochloride","alo 1401-02","alo 140102","Betaxolol hydrochlorid
e (Betoptic)",MFCD00242959,SL75212,"Betoptic S",MLS0,S1827,SAM001247084,Prestw-382,S4085,Betaxolol,CPD000058420,"Levobetaxolol HCl"}

> <pdid>
PD008960

> <targets>
{"Adrenergic Receptor",Others}

> <classes>
{Others,"Neuronal Signaling"}

> <pubchem_cids>
{107952,45259220,657296}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0  1  0  0  0
    2.6395    1.8472    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -1.0157    5.5663    0.0000 Cl  0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    9.0322    2.5802    0.0000 O   0  0
    9.0322    1.0802    0.0000 C   0  0
    7.7330    0.3306    0.0000 O   0  0
   10.3322    0.3302    0.0000 C   0  0
   11.6322    1.0802    0.0000 C   0  0
   11.6336    2.5810    0.0000 C   0  0
   10.3351    3.3318    0.0000 O   0  0
   12.9329    3.3306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17131

> <plate>
PLATE 002

> <well>
N15

> <supplier_cmpd_name>
Asenapine Maleate

> <ctcr_id>
4523

> <supplier_cmpd_id>
T1951

> <smiles>
CN1C[C@@H]2[C@@H](C1)c3cc(Cl)ccc3Oc4ccccc24.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R,R)-asenapine maleate","(R,R)asenapine maleate","(R,R) asenapine maleate",CHEBI:71246,MLS004774144,SCHEMBL524851,HMS3712H11,AKOS026750280,CCG-220195,CCG220195,"CCG 220195",BS-17651,BS17651,"BS 176
51",SMR003500788,SR-01000939499,SR01000939499,SR01,Prestw-1231,"Asenapine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6440510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   11.4837   -4.5059    0.0000 H   0  3
    8.9837   -4.5059    0.0000 Cl  0  5
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5095    0.0000 C   0  0
    1.2924   -8.2599    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17132

> <plate>
PLATE 002

> <well>
N16

> <supplier_cmpd_name>
Phenoxybenzamine hydrochloride

> <ctcr_id>
5741

> <supplier_cmpd_id>
T1158

> <smiles>
[H+].[Cl-].CC(COc1ccccc1)N(CCCl)Cc2ccccc2

> <pd_targets>
{TSHR,ALOX15,GLA,SCN1A,SCN2A,SCN3A,ADRA2B,DRD1,DRD2,DRD3,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,ALDH1A1,HIF1A,GROES,GROL,KDM4E,TGR,NPSR1,LMNA,CYP3A4,HSPD1,HSPE1,THRB,LEF,NFO,TDP1,KMT2A,MEN1,SLC22A2,SLC22A1,SL
C22A3,ADRA2A,ADRA2C,CALM1,CYP2C19,CHRM1,CYP2D6,NFKB1,CYP2C9,CYP1A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Family A G protein-coupled
 receptor",Oxidoreductase,Hydrolase,"Voltage-gated ion channel",Eraser,"Cytochrome P450","Nuclear receptor",Protease,Reader,"Electrochemical transporter","Peptide receptor (family A GPCR)","Voltage-ga
ted sodium channel","Small molecule receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"SLC superfamily of 
solute carriers","Glycohormone receptor","Monoamine receptor","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 gro
up A","Metallo protease MAE clan","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Dopamine receptor","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone recep
tor subfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A
","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers","Gl
ycoprotein hormone receptors",Lipoxygenases,Adrenoceptors,"1.14.11.- Histone demethylases","Neuropeptide S receptor","CYP3 family","1A. Thyroid hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic cation transporters (OCT)","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Cellular responses to external stimuli","Cell Cycle","Metabolism of proteins","DNA Repair","Transport of small molecules","Neuronal System","Infectious disea
se","Metabolism of lipids","Signaling by GPCR","Biological oxidations","Cellular responses to stress",Mitotic,"Post-translational protein modification","DNA Double-Strand Break Repair","SLC-mediated t
ransmembrane transport","Transmission across Chemical Synapses","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","GPCR ligand binding","Phas
e I - Functionalization of compounds","Cellular response to hypoxia","M Phase",SUMOylation,"Uptake and actions of bacterial toxins","Nonhomologous End-Joining (NHEJ)","Transport of bile salts and orga
nic acids","metal ions and amine compounds","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Glycosphingo
lipid metabolism","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Biosynthesis o
f DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Organic cation/anion/zwitterion transport","Activation of NMDA receptors and postsynaptic event
s","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of maresins","SUMOylation of int
racellular receptors","Organic cation transport","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvi
ns",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envel
ope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Cytochrome P450 - arranged by substrate
 type","Interleukin-1 family signaling",Xenobiotics,"Interleukin-1 signaling","CYP2E1 reactions","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can 
be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Dibenzyline,"Bensylyt NEN","Phenoxybenzamine chloride",NCI-C01661,NCIC01661,"Phenoxybenzamine hydrochloride (USP)","N-2-Phenoxyisopropyl-N-benzyl-chloroethylamine hydrochloride","N2PhenoxyisopropylNb
enzylchloroethylamine hydrochloride","Dibenzyline chloride","2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochl","2(NBenzyl2chloroethylamino)1phenoxypropane hydrochl",T1158,S2499,SAM002564244,2
300176,Prestw-944,"Phenoxybenzamine hydrochloride","Phenoxybenzamine HCl",CPD000058422,"PHENOXYBENZAMINE HYDROCHLORIDE"}

> <pdid>
PD009637

> <targets>
{"Androgen Receptor"}

> <classes>
{"GPCR & G Protein","alpha adrenergic blocker"}

> <pubchem_cids>
{6141,657233,5284441}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   18.5429    0.7500    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   11.0893    0.3731    0.0000 O   0  0
   12.3895    1.1211    0.0000 C   0  0
   12.3914    2.6219    0.0000 O   0  0
   11.0917    3.3755    0.0000 C   0  0
   11.0917    4.7355    0.0000 C   0  0
    9.9317    5.4556    0.0000 C   0  0
    9.4516    4.1755    0.0000 C   0  0
    6.4115    3.3755    0.0000 C   0  0
    7.5715    2.6954    0.0000 C   0  0
    8.7316    3.3755    0.0000 C   0  0
    9.9317    2.6954    0.0000 C   0  0
    8.7316    4.7355    0.0000 N   0  0
    7.5715    5.4556    0.0000 C   0  0
    6.4115    4.7355    0.0000 C   0  0
    5.1006    5.4647    0.0000 O   0  0
   13.6878    0.3682    0.0000 C   0  0
   15.0392    0.9891    0.0000 C   0  0
   16.0429   -0.1256    0.0000 N   0  0
   15.2930   -1.4238    0.0000 C   0  0
   15.7565   -2.8504    0.0000 C   0  0
   14.7528   -3.9651    0.0000 C   0  0
   13.2856   -3.6532    0.0000 C   0  0
   12.8221   -2.2266    0.0000 C   0  0
   13.8258   -1.1119    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17133

> <plate>
PLATE 002

> <well>
N17

> <supplier_cmpd_name>
Dalasetron Mesylate Hydrate

> <ctcr_id>
1026

> <supplier_cmpd_id>
T2589

> <smiles>
O.CS(=O)(=O)O.O=C(OC1CC2CC3CC(C1)N2CC3=O)c4c[nH]c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{RESTW151,"DOLASETRON MESYLATE",115956-13-3,115956133,UNII-U3C8E5BWKR,UNIIU3C8E5BWKR,"Dolasetron (Mesylate)",MDL-73147EF,MDL73147EF,"DOLASETRON MESYLATE MONOHYDRATE",U3C8E5BWKR,878143-33-0,878143330,S
CHEMBL1237591,AKOS015967054,FT-0774871,FT0774871,T2589,Prestw-1510,"Dalasetron Mesylate Hydrate","Dolasetron mesilate"}

> <pdid>
PD013087

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{22058225}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    8.7524    0.8115    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 N   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2526    1.3618    0.0000 N   0  0
    6.2524    0.2436    0.0000 C   0  0
    5.4979   -1.0528    0.0000 C   0  0
    4.0317   -0.7358    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 S   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17134

> <plate>
PLATE 002

> <well>
N18

> <supplier_cmpd_name>
Tizanidine hydrochloride

> <ctcr_id>
10968

> <supplier_cmpd_id>
T0290

> <smiles>
Cl.Clc1c(NC2=NCCN2)c2nsnc2cc1

> <pd_targets>
{AMPC,NISCH,LMNA,RORC,ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor",Hydrolase,"Nuclear receptor","Family A G protein-coupled receptor","Nuclear hormone receptor subfam
ily 1","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1F. Retinoic acid-related orphans",Adrenoceptors}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Signaling by GPCR","M Phase","Generic Transcription Pathway","GPCR ligand binding","Mit
otic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding 
receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,NISCH}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Tizanidine hydrochloride","Tizanidine Hcl",64461-82-1,64461821,Zanaflex,Sirdalud,"Tizanidine (hydrochloride)",UNII-B53E3NMY5C,UNIIB53E3NMY5C,"DS 103-282","DS 103282",B53E3NMY5C,AN021,"5-Chloro-4-(2-
imidazolin-2-ylamino)-2,1,3-benzothiadiazole hydrochloride","5Chloro4(2imidazolin2ylamino)2,1,3benzothiadiazole hydrochloride",MFCD0,T0290}

> <pdid>
PD009840

> <targets>
{"¦Á2-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{114869}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2578    0.0000 C   0  0
   -7.7875    6.0109    0.0000 C   0  0
   -7.7854    7.5117    0.0000 N   0  0
   -9.0818    8.2663    0.0000 C   0  0
   -9.0766    9.7663    0.0000 C   0  0
   -7.7750   10.5118    0.0000 N   0  0
   -6.4785    9.7573    0.0000 C   0  0
   -6.4837    8.2573    0.0000 C   0  0
   -7.7698   12.0125    0.0000 C   0  0
   -6.4670   12.7561    0.0000 C   0  0
   -6.4594   14.2561    0.0000 C   0  0
   -7.7547   15.0126    0.0000 C   0  0
   -9.0575   14.2691    0.0000 C   0  0
   -9.0650   12.7692    0.0000 C   0  0
  -10.4931   12.3128    0.0000 C   0  0
  -11.3686   13.5308    0.0000 C   0  0
  -10.4809   14.7399    0.0000 S   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
  2 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17135

> <plate>
PLATE 002

> <well>
N19

> <supplier_cmpd_name>
Brexpiprazole

> <ctcr_id>
11127

> <supplier_cmpd_id>
T2306

> <smiles>
c1c(nc2c(c1)ccc(c2)OCCCCN1CCN(CC1)c1cccc2c1ccs2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{913611-97-9,913611979,"913611 97 9",OPC-34712,OPC34712,"OPC 34712",7-(4-(4-(Benzo(b)thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one,7(4(4(Benzo(b)thiophen4yl)piperazin1yl)butoxy)quinolin2(1H)o
ne,"7 (4 (4 (Benzo(b)thiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",UNII-2J3YBM1K8C,UNII2J3YBM1K8C,"UNII 2J3YBM1K8C",2J3YBM1K8C,7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(
1H)-one,7(4(4(1Benzothiophen4yl)piperazin1yl)butoxy)quinolin2(1H)one,"7 (4 (4 (1 Benzothiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",7-(4-(4-(1-benzothiophe,7(4(4(1benzothiophe,"7 (4 (4 (1 be
nzothiophe",T2306,Brexpiprazole}

> <pdid>

> <targets>
{5-HT1A,5-HT2A,¦Á1B-adrenergic receptor,¦Á2C receptors,D2L,5-HT Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11978813}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17136

> <plate>
PLATE 002

> <well>
N20

> <supplier_cmpd_name>
Yohimbine hydrochloride

> <ctcr_id>
1746

> <supplier_cmpd_id>
T2142

> <smiles>
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12

> <pd_targets>
{HTR1B,HTR1F,HTR2B,HTR5A,ADRA2C,ADRA2A,ADRA2B,HTR2A,HTR1D,CYP2D6,ADRA1A,ADRA1B,ADRA1D,CACNA1C,TOP1,HTR7,DRD2,HTR1E,HTR1A,SCN1A,SCN2A,SCN3A,DRD1,DRD3,DRD4,DRD5,CDC25A,THRB,PMP22,HPGD,MTOR,HTR6,HTR2C,KC
NJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8,KMT2A,MEN1,MAPT,NS1,ALD,KDM4E,TGR,ALDH1A1,CHRM1,CYP1A2,NFKB1,CYP3A4,IMPA1,LMNA,TSHR,HIF1A,AMPC,ADORA2B,BLM,BCHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Isomerase,Phosphatase,"Nucle
ar receptor",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Voltage-gated calcium channel","Voltage-gated sodium channel","Protein Phosphatase","Nuclear hormone receptor 
subfamily 1","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase g
roup","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical prote
in kinase FRAP subfamily","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Reader,Eraser,Oxidoreductase,Hydrolase,Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","C
ytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","DNA topoisomerases","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x
.x)","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Dopamine receptors","1A. Thyroid hormone receptors","Prostaglandin synthase
s",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","Inositol phosphate turnover","1.14.11.- Histone demethylases","Acetylcholine
 receptors (muscarinic)","CYP1 family","CYP3 family","Inositol monophosphatase","Glycoprotein hormone receptors","Acetylcholine turnover","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology","Metabolism of proteins",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Nervous system de
velopment","Post-translational protein modification","Infectious disease","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","GPCR ligand binding","Phase I - Functionali
zation of compounds","Axon guidance",SUMOylation,"Leishmania infection","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","SUMO E3 ligase
s SUMOylate target proteins","Leishmania parasite growth and survival","p53-Independent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Amine ligan
d-binding receptors",Xenobiotics,"NCAM1 interactions","SUMOylation of DNA replication proteins","Anti-inflammatory response favouring Leishmania parasite infection","p53-Independent DNA Damage Respons
e","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","Dopamine receptors","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","Neuronal System
","Immune System","Cellular responses to external stimuli","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Inositol phosphate metabolism",Mitotic,"Cellular responses to 
stress","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Cellular response to hypoxia","Activatio
n of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of maresins","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","Phospholipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR)","Synthesis of PC","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and st
rand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,DRD3,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{beta-Yohimbine,betaYohimbine,549-84-8,549848,Isorauhimbin,NSC407306,CHEBI:48565,"methyl 17-hydroxy-20xi-yohimban-16-carboxylate","methyl 17hydroxy20xiyohimban16carboxylate","3-Epirauwolscine; 3-epi-R
auwolscine","3Epirauwolscine; 3epiRauwolscine","Methyl 17-hydroxyyohimban-16-carboxylate","Methyl 17hydroxyyohimban16carboxylate",alpha-Yohimbine;Corynanthidine;Isoyohimbine,alphaYohimbine;Corynanthid
ine;Isoyohimbine,483-09-0,483090,Cor,T2142,T4429,"NSC 407306","Yohimbine hydrochloride","Rauwolscine hydrochloride",Rauhimbin}

> <pdid>
PD001539

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2916   -5.2495    0.0000 C   0  0
    1.2948   -3.7495    0.0000 N   0  0
   -0.0028   -2.9971    0.0000 C   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7504    0.0000 C   0  0
    3.9010    0.7496    0.0000 O   0  0
    3.8617   -2.2295    0.0000 C   0  0
    5.1601   -2.9806    0.0000 C   0  0
    6.4597   -2.2317    0.0000 C   0  0
    6.4610   -0.7317    0.0000 C   0  0
    5.1626    0.0194    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17137

> <plate>
PLATE 002

> <well>
N21

> <supplier_cmpd_name>
Desvenlafaxine

> <ctcr_id>
5177

> <supplier_cmpd_id>
T1580

> <smiles>
CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2

> <pd_targets>
{SLC6A2,SLC6A4,SLC6A3,ADRA1A}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","Family A G protein-coupled receptor","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","SLC06 neurotransmit
ter transporter family","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR","SLC transporter disorders","Neurotransmitter cle
arance","GPCR ligand binding","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cl
ass A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors}

> <broad_targets>
{SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{Desvenlafaxine,93413-62-8,93413628,O-Desmethylvenlafaxine,ODesmethylvenlafaxine,4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol,4(2(Dimethylamino)1(1hydroxycyclohexyl)ethyl)phenol,"O-desmeth
yl venlafaxine","Odesmethyl venlafaxine",O-Desvenlafaxine,ODesvenlafaxine,"d,l-O-Desmethylvenlafaxine","d,lODesmethylvenlafaxine",CHEBI:83527,"93413-62-8 (free base)","93413628 (free base)","Desvenlaf
axine, 97",1-(2,1(2,T1580,S4113}

> <pdid>
PD009285

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{125017}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -0.0060    5.9996    0.0000 O   0  0
   -1.3042    3.7491    0.0000 C   0  0
    6.3987    3.7498    0.0000 C   0  0
    6.3987    2.2498    0.0000 S   0  0
    6.3987    0.7498    0.0000 O   0  0
    5.0994    1.5002    0.0000 O   0  0
    7.6980    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17138

> <plate>
PLATE 002

> <well>
N22

> <supplier_cmpd_name>
Phentolamine mesilate

> <ctcr_id>
6302

> <supplier_cmpd_id>
T1275

> <smiles>
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3.C[S](O)(=O)=O

> <pd_targets>
{BLM,AMPC,FFP,ADRA1A,ADRA1B,ADRA1D,MAPT,ALD,KDM4E,NS1,CYP2D6,TSHR,NFKB1,PMP22,CHRM1,CYP3A4,ADRA2A,ADRA2B,ADRA2C,CYP2C19,HRH1,HTR2A,NISCH,ESR2,HTR7,LMNA,SIGMAR1,DRD2,HTR1B,HTR3A,HTR1A,HTR2C,SCN1A,SCN2A
,SCN3A,SLC22A1,HTR1E,HTR2B,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor","Other nuclear protein","Ion channel",Transporter,Hydrolase,Transferase,"Fami
ly A G protein-coupled receptor",Eraser,"Cytochrome P450","Nuclear receptor","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical transporter","Small molecule receptor (family A GPC
R)","Lysine demethylase","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","5HT3 receptor","Voltage-gated sodium channel",
"SLC superfamily of solute carriers","Potassium channels","Monoamine receptor","Jumonji domain-containing","Cytochrome P450 family 2D","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P
450 family 2C","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channel","Adrenergic receptor","Cytochrome P450 2D6","Ace
tylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C19","Histamine receptor","Serotonin receptor","Nuclear hormone receptor subfamily 3 group A member 2","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Sigma receptors","Liga
nd-gated ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Acet
ylcholine receptors (muscarinic)","CYP3 family",Adrenoceptors,"Histamine receptors","5-Hydroxytryptamine receptors","Steroid hormone receptors","Dopamine receptors","5-HT<sub>3</sub> receptors","SLC22
 family of organic cation and anion transporters","Potassium channels","3A. Estrogen receptors","Organic cation transporters (OCT)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Neuronal System",Metabolism,Disease,"Immune System","Developmental Biology","Signal Transduction","Cell Cycle","Transport of small molecules","Muscle contraction","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Cytokine Signaling in Immune system","Nervous system development","Signaling by GPCR","Metabolism of li
pids","Intracellular signaling by second messengers",Mitotic,"SLC-mediated transmembrane transport","Cardiac conduction","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal 
transmission","Phase I - Functionalization of compounds","Leishmania infection","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Bios
ynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","M Phase","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compounds","Phas
e 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrat
e type","Leishmania parasite growth and survival","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT networ
k","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events",Xe
nobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Mitotic Anaphase","Organic cation transport","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Histamine receptors","Serotonin receptors",
"Nuclear Envelope (NE) Reassembly","Dopamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Phentolamine mesylate",65-28-1,65281,"65 28 1","phentolamine mesilate","Phentolamine methanesulfonate","Phentolamine (mesylate)","Regitine mesylate",OraVerse,"Phentolamine mesylate (USP)",UNII-Y7543
E5K9T,UNIIY7543E5K9T,"UNII Y7543E5K9T","Phentolamine methanesulfonate salt",MLS000069487,Y7543E5,T1275,S2038,"Phentolamine mesilate","Phentolamine Mesylate"}

> <pdid>
PD009843

> <targets>
{"adrenergic receptor","Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{91430,517293}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4890   -5.2627    0.0000 C   0  0
    5.1915   -4.5101    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2961    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
    3.8837    8.2630    0.0000 Br  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17139

> <plate>
PLATE 002

> <well>
O3

> <supplier_cmpd_name>
CL-387785

> <ctcr_id>
11514

> <supplier_cmpd_id>
T2245

> <smiles>
CC#CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(ccc1)Br

> <pd_targets>
{EGFR,ERBB4,ERBB2,ERBB3,SRC,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","ABCG subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinas
e Src family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCG subfamily","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyros
ine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Developmental Biology",Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Nervous system development","Signaling by Receptor Tyrosine Kin
ases","Abacavir transport and metabolism","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Signaling by NTRKs","Abacavir transmembrane tr
ansport","G alpha (q) signalling events","Activation of NMDA receptors and postsynaptic events","Semaphorin interactions","Signaling by NTRK1 (TRKA)","Gastrin-CREB signalling pathway via PKC and MAPK"
,"Post NMDA receptor activation events","Sema4D in semaphorin signaling","Signalling to ERKs","EGFR Transactivation by Gastrin","Long-term potentiation","Sema4D induced cell migration and growth-cone 
collapse","Signalling to RAS","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L38778,cl-387785,cl387785,194423-06-8,194423068,EKI-785,EKI785,"CL-387785 (EKI-785)","CL387785 (EKI785)","CL-387,785","CL387,785",N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide,N(4((3bromop
henyl)amino)quinazolin6yl)but2ynamide,N-(4-((3-Bromophenyl)amino)-6-quinazolinyl)-2-butynamide,N(4((3Bromophenyl)amino)6quinazolinyl)2butynamide,UNII-B4W27J1Z8B,UNIIB4W27J1Z8B,EKB-785,EKB785,"CL-38778
5(EKI785; WAY-EKI 785)","CL387785(EKI785; WAYEKI 785)",N-(4-(3-b,N(4(3b,T2245,CL-387785}

> <pdid>
PD012958

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{2776}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0092    6.0025    0.0000 O   0  0
    2.6078    5.9988    0.0000 O   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.8481   -5.2205    0.0000 C   0  0
   -3.3481   -5.2205    0.0000 N   0  0
   -4.2033   -6.4528    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
 18 17  1  1
 18 19  1  0
 19  2  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 18  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17140

> <plate>
PLATE 002

> <well>
O4

> <supplier_cmpd_name>
Metergoline

> <ctcr_id>
5377

> <supplier_cmpd_id>
T4008

> <smiles>
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45

> <pd_targets>
{RORC,CYP3A4,MAPT,KMT2A,MEN1,HTR1B,KDM4E,LMNA,HTR1D,HTR1E,HTR1F,HTR7,HTR6,PMP22,MAPK1,GNAI1,RGS12,THPO,HTR1A,HTR2A,HTR2B,HTR5A,ALD,ADRA1A,CHRM1,GAA,ADRA1B,HTR4,USP2,HTR2C,NFO,FFP,BLM,TP53,HTR5B,ALDH1A
1,GMNN,PYK,ADRA2C,SLC6A2,HRH2,ADRA1D,ADRA2A,DRD3,HRH1,SLC6A4,MTOR,ACHE,CYP2D6,SLC6A3,DRD2,TACR2,ADRA2B,SCN2A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Membrane receptor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel","Nuclear receptor","Cytochr
ome P450",Reader,"Family A G protein-coupled receptor",Eraser,Kinase,Hydrolase,Protease,Transferase,Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel","Nuclear hormone receptor s
ubfamily 1","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","Cytochrome 
P450 family 2","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Jumonji domain-contain
ing","CMGC protein kinase group","Cysteine protease CA clan","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Cytochrome P450 family 2D","Short peptide receptor (family A G
PCR)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Serotonin receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Acetylcholine receptor","Cysteine prot
ease C19 family","Histamine receptor","Dopamine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Neurokinin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP sub
family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","
Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Voltage-gated ion channels","1F. Retinoic acid-related orphans","CYP3 family","5-Hydroxytryptamine receptors"
,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","SLC6 neurotransmitter transporter 
family","Histamine receptors","Dopamine receptors",Atypical,"CYP2 family: drug metabolising subset","Tachykinin receptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinas
es)","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Signal Transduction","Cell Cycle",Disease,"Developmental Biology","Immune System",Hemostasis,"DNA Repair","RNA Polymerase II Transcript
ion","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"Infectious disease","Nervous system development","Innate Immune System","Platelet activation","signalin
g and aggregation","Diseases of metabolism","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Biological oxidations","Disorders of transmembrane transporters","Generic Transcription Pathway",
"Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","M Phase","Leishmania infection","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Diseases of carbohydrate metabolism","Homology Directed Repair","G1/S DNA Damage Ch
eckpoints","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","SLC transporter disorders","Neurotransmitter clearance","Phospholipid metabolism","Axon guidance","Transcr
iptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishma
nia parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Glycogen storage diseases","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","G1/S Transition","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Gl
ycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation events","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infec
tion","MyD88 cascade initiated on plasma membrane","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Resp
onse","Activation of the pre-replicative complex","Synthesis of PC",Xenobiotics,"Peptide ligand-binding receptors","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","Activation
 of AMPK downstream of NMDARs","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation",Adrenoceptors,"Muscarinic acet
ylcholine receptors","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Dopamine receptors","Histamine receptors","CYP2E1 reactions","
Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of h
omologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW36,metergoline,Liserdol,Metergolin,17692-51-2,17692512,Metergolina,Metergolinum,C25H29N3O2,1-Methyl-N-carbobenzyloxydihydro-D-lysergamin,1MethylNcarbobenzyloxydihydroDlysergamin,"FI 6337",Mether
goline,MLS000069437,UNII-1501393LY5,UNII1501393LY5,1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline,1Methyl8betacarbobenzyloxyaminomethyl10alphaergoline,(+)-N-,(+)N,T4008,Prestw-364,Metergo
line}

> <pdid>
PD001999

> <targets>
{5-HT Receptor,Dopamine Receptor,Sodium Channel}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{28693}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.1852    3.0091    0.0000 Br  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3081   -8.2484    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22  8  1  0
 22 12  1  0
  6 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17141

> <plate>
PLATE 002

> <well>
O5

> <supplier_cmpd_name>
PD168393

> <ctcr_id>
3834

> <supplier_cmpd_id>
T6932

> <smiles>
Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1

> <pd_targets>
{EGFR,FYN,BTK,SRC,ERBB4,JAK3,BMX,ERBB2,BLK,ERBB3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tec family","Tyrosine protein kinase JakA 
family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Src family","Tec family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Immune System",Metabolism,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Infectious disease","Signaling by Receptor Ty
rosine Kinases","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Metabolism of lipids","Nervous system development","RNA Polymerase II Transcription","GPCR downstream sig
nalling","HIV Infection","Leishmania infection","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Phospholipid metabolism","Axon guida
nce","Generic Transcription Pathway","G alpha (q) signalling events","Host Interactions of HIV factors","Parasite infection","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic 
events","Interleukin-2 family signaling","PI Metabolism","Semaphorin interactions","Transcriptional regulation by RUNX1","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 re
plication and disease pathogenesis","Leishmania phagocytosis","Signalling to ERKs","Post NMDA receptor activation events","Interleukin-15 signaling","Synthesis of PIPs at the plasma membrane","Sema4D 
in semaphorin signaling","RUNX1 regulates transcription of genes involved in BCR signaling","EGFR Transactivation by Gastrin","Nef and signal transduction","FCGR3A-mediated phagocytosis","Signalling t
o RAS","Long-term potentiation","Sema4D induced cell migration and growth-cone collapse","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2,SRC}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{194423-15-9,194423159,PD168393,PD-168393,"pd 168393",4-((3-Bromophenyl)amino)-6-acrylamidoquinazoline,4((3Bromophenyl)amino)6acrylamidoquinazoline,UNII-3R996Y9T0I,UNII3R996Y9T0I,n-(4-((3-bromophenyl)
amino)quinazolin-6-yl)prop-2-enamide,n(4((3bromophenyl)amino)quinazolin6yl)prop2enamide,N-(4-(3-bromoanilino)quinazolin-6-yl)prop-2-enamide,N(4(3bromoanilino)quinazolin6yl)prop2enamide,N-(4-((3-bromop
henyl)amino)quin,N(4((3bromophenyl)amino)quin,T6932,SY-PD168393,S7039}

> <pdid>
PD005576

> <targets>
{EGFR,PTK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{4708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    7.4133   -2.4605    0.0000 H   0  3
    4.9133   -2.4605    0.0000 Br  0  5
   -2.6079   -6.7003    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 N   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4969   -0.7591    0.0000 C   0  0
   -7.7948   -1.5109    0.0000 C   0  0
   -9.0949   -0.7628    0.0000 C   0  0
   -9.0971    0.7372    0.0000 C   0  0
   -7.7991    1.4891    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 16 28  1  0
 28 29  2  0
 29 10  1  0
 29 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17142

> <plate>
PLATE 002

> <well>
O6

> <supplier_cmpd_name>
Eletriptan HBr

> <ctcr_id>
3320

> <supplier_cmpd_id>
T0216

> <smiles>
[H+].[Br-].CN1CCCC1Cc2c[nH]c3ccc(CC[S](=O)(=O)c4ccccc4)cc23

> <pd_targets>
{HTR1B,HTR1D,HTR1F,HTR1E,HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2B,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{SCHEMBL4233264,AK-44917,AK44917,"AK 44917",FT-0674339,FT0674339,"FT 0674339",AKOS026749831,T0216,S3180,"Eletriptan HBr"}

> <pdid>
PD010168

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{156849,77221796}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 Cl  0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4963   -0.7535    0.0000 N   0  0
    6.4965    0.7473    0.0000 S   0  0
    7.7952    1.4979    0.0000 O   0  0
    5.1974    1.4971    0.0000 O   0  0
    6.4961    2.2473    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    3.8837    8.2630    0.0000 Cl  0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17143

> <plate>
PLATE 002

> <well>
O7

> <supplier_cmpd_name>
MTX-211

> <ctcr_id>
11556

> <supplier_cmpd_id>
T4296

> <smiles>
c1nc(Cl)c(NS(=O)(=O)C)cc1c1cc2c(Nc3cc(Cl)c(F)cc3)ncnc2cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TX21,MTX-211,MTX211,1952236-05-3,1952236053,SCHEMBL17845979,AMY16799,BCP25988,EX-A1821,EXA1821,"MTX 211?",MTX-211?,MTX211?,NSC787583,NSC803248,s6541,CS-7929,CS7929,NSC-787583,NSC-803248,AC-30347,AC30
347,HY-107364,HY107364,"MTX-211; MTX211; MTX 211,1952236-05-3","MTX211; MTX211; MTX 211,1952236053",ClC1=NC=C(C=C1NS(=O)(=O)C)C=1C=C2C(=NC=NC,T4296}

> <pdid>
PD087516

> <targets>
{EGFR,PI3K}

> <classes>
{Angiogenesis,"PI3K/Akt/mTOR signaling","JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{121416213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -0.2276   -5.5062    0.0000 O   0  0
    0.7759   -4.3916    0.0000 O   0  0
   -2.1595   -3.7683    0.0000 C   0  0
   -3.1627   -4.8835    0.0000 C   0  0
   -4.6300   -4.5722    0.0000 C   0  0
   -5.0942   -3.1458    0.0000 C   0  0
   -4.0910   -2.0307    0.0000 C   0  0
   -2.6236   -2.3419    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  5  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17144

> <plate>
PLATE 002

> <well>
O8

> <supplier_cmpd_name>
AVN492

> <ctcr_id>
12056

> <supplier_cmpd_id>
T5179

> <smiles>
CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1

> <pd_targets>
{HTR6}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{AVN-492,AVN492,1220646-23-0,1220646230,CHEMBL1922632,SCHEMBL12427078,"AVN 492",BCP23511,EX-A2995,EXA2995,ZB1515,CS-7581,CS7581,HY-101924,HY101924,T5179}

> <pdid>
PD102970

> <targets>
{5-HT6}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{56655571}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 O   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17145

> <plate>
PLATE 002

> <well>
O9

> <supplier_cmpd_name>
WHI-P180

> <ctcr_id>
4471

> <supplier_cmpd_id>
T2032

> <smiles>
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC

> <pd_targets>
{FGFR1,KDR,FLT1,EPHB2,CDK2,TTBK1,RET,PIK3R1,KIF5B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine 
protein kinase Eph family","CMGC protein kinase CDK family","Tyrosine protein kinase Ret family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Phosphatidylin
ositol kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Tau tubulin kinase (TTBK) family","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","Type V RTKs: FGF (fibroblast growth
 factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyros
ine Kinases","Nervous system development","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by VEGF","Axon guidance","Generic Transcription Pathway","Signaling by FGFR1 in di
sease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","EPH-Ephrin signaling","Transcriptional Regulation by TP53","RET signaling","FGFR1 mutant receptor activation","VEGFR2 mediated cell p
roliferation","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","Regulation of TP53 Activity","Signaling by activated point mutants of FGFR1","Regulation of TP53
 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{whi-p180,whip180,211555-08-7,211555087,"3-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","3((6,7dimethoxyquinazolin4yl)amino)phenol","4-(3-HYDROXYANILINO)-6,7-DIMETHOXYQUINAZOLINE","4(3HYDROXYANILINO)6
,7DIMETHOXYQUINAZOLINE","JANEX 3","WHI-P180, Hydrochloride","WHIP180, Hydrochloride","3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol","3((6,7Dimethoxyquinazolin4yl)amino)phenol",CHEMBL127907,3-(6,3(6,7
-dimethoxyquinazolin-4-ylam,7dimethoxyquinazolin4ylam,T2032,"EMD 681500",WHI-P180,681500}

> <pdid>
PD007048

> <targets>
{WHI-P180,Hydrochloride,EGFR,RET,VEGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5687}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 N   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 N   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17146

> <plate>
PLATE 002

> <well>
O10

> <supplier_cmpd_name>
N-Desmethylclozapine

> <ctcr_id>
12057

> <supplier_cmpd_id>
T5158

> <smiles>
Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1

> <pd_targets>
{KCNH2,CYP3A4,CYP1A2,CYP2D6,CHRM1,MTOR,CHRM5,CHRM2,CHRM4,CHRM3,DRD2,DRD3,HTR7,HTR6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor",Kinase,"Potassium channels","Cytochrome P450 family 3","Cytochrome P450 fa
mily 1","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Protein Kinase","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450
 family 2D","Monoamine receptor","Atypical protein kinase group","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Acetylcholine receptor","Atypical protein kinase PIKK family","Dopam
ine receptor","Serotonin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Potassium channels","CYP3 family","CYP1 family","CYP2 family: dru
g metabolising subset","Acetylcholine receptors (muscarinic)",Atypical,"Dopamine receptors","5-Hydroxytryptamine receptors","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related 
kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Cardiac conduction","Metabolism of lipids","Biological oxidations","Signaling by GPCR","RNA Polymerase
 II Transcription","Infectious disease","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","G
eneric Transcription Pathway","Leishmania infection","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulatio
n by TP53","Leishmania parasite growth and survival","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Muscarinic acetylcholine receptors","Regulation of TP
53 Expression and Degradation","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Degradation"}

> <broad_targets>
{HTR2C}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{DESMETHYLCLOZAPIN,N-Desmethylclozapine,NDesmethylclozapine,Norclozapine,6104-71-8,6104718,Desmethylclozapine,Demethylclozapine,Normethylclozapine,"N-desmethyl clozapine","Ndesmethyl clozapine",N-desm
ethyl-clozapine,Ndesmethylclozapine,UNII-1I9001LWY8,UNII1I9001LWY8,NDMC,"8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine","8Chloro11(1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine",N-DEMET,NDEMET
,T5158}

> <pdid>
PD021872

> <targets>
{5-HT2C,D4,¦Ä-opioid receptor,Drug Metabolite,mAChR,Opioid Receptor,Virus Protease}

> <classes>
{GPCR/G Protein,Neuroscience,Endocrinology/Hormones,Anti-infection,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{135409468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17147

> <plate>
PLATE 002

> <well>
O11

> <supplier_cmpd_name>
WHI-P258

> <ctcr_id>
11522

> <supplier_cmpd_id>
T2035

> <smiles>
COc1c(OC)cc2c(Nc3ccccc3)ncnc2c1

> <pd_targets>
{EGFR,RET,LCK,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR
 family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Type XIV RTKs: RET","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by GPCR","Nervous system development","Infectious disease","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Axon
 guidance","HIV Infection","Signaling by VEGF","G alpha (q) signalling events","RET signaling","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Gastrin-CREB signalling pathway via PKC and MA
PK","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by re
cruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HIP25,WHI-P258,WHIP258,21561-09-1,21561091,"6,7-dimethoxy-N-phenylquinazolin-4-amine","6,7dimethoxyNphenylquinazolin4amine","4-Phenylamino-6,7-dimethoxyquinazoline","4Phenylamino6,7dimethoxyquinazoli
ne",CHEMBL94191,"4-Quinazolinamine, 6,7-dimethoxy-N-phenyl-","4Quinazolinamine, 6,7dimethoxyNphenyl","6,7-dimethoxy-N-phenyl-4-quinazolinamine","6,7dimethoxyNphenyl4quinazolinamine",Oprea1_506594,Opre
a1506594,Oprea1-506594,"Oprea1 506594","PD153035 Analog 29",BDBM353,T2035}

> <pdid>
PD055887

> <targets>
{EGFR,JAK3}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Tyrosine Kinase/Adaptors","Stem Cells"}

> <pubchem_cids>
{3798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   13.3108   -2.6982    0.0000 O   0  0
   10.8108   -2.6982    0.0000 Cl  0  0
    8.3099   -1.7900    0.0000 C   0  0
    6.8229   -1.9866    0.0000 O   0  0
    6.2485   -3.3732    0.0000 C   0  0
    7.1641   -4.5614    0.0000 C   0  0
    6.5930   -5.9484    0.0000 C   0  0
    7.5086   -7.1365    0.0000 N   0  0
    5.1062   -6.1472    0.0000 C   0  0
    4.5350   -7.5342    0.0000 Cl  0  0
    4.1906   -4.9591    0.0000 C   0  0
    4.7617   -3.5720    0.0000 C   0  0
    3.8432   -2.3851    0.0000 C   0  0
    4.4120   -0.9971    0.0000 O   0  0
    2.3559   -2.5861    0.0000 N   0  0
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17148

> <plate>
PLATE 002

> <well>
O12

> <supplier_cmpd_name>
Zacopride hydrochloride

> <ctcr_id>
292

> <supplier_cmpd_id>
T5336

> <smiles>
O.Cl.COc1cc(N)c(Cl)cc1C(=O)NC2CN3CCC2CC3

> <pd_targets>
{MAPK1,HTR3A,HTR3B,HTR4,HTR5A,HTR3C,HTR3D,HTR3E,CHRNA7,HTR2A,HTR2B,HTR2C,CYP2C19,CYP2D6,CYP2C9,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Kinase,"Ligand-gated ion channel","Family A G protein-coupled receptor","Protein Kinase","5HT3 receptor","Small molecule receptor (family A GPCR)","Nicotinic 
acetylcholine receptor","CMGC protein kinase group","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase ER
K1","Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochr
ome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Ligand-gated ion channels","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> receptors","5-Hydro
xytryptamine receptors","Nicotinic acetylcholine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Immune System","Neuronal System",Disease,"Signal Transduction","Innate Immune System","Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","Toll-like Receptor Cascades","
Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Class A/1
 (Rhodopsin-like receptors)","Acetylcholine binding and downstream events","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Amine liga
nd-binding receptors","Postsynaptic nicotinic acetylcholine receptors","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Highly calcium permeable
 postsynaptic nicotinic acetylcholine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Metabolism,"Biological oxidations","Phase I - Function
alization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{HTR3A,HTR3B,HTR4,HTR5A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Zacopride hydrochloride hydrate",99617-34-2,99617342,AHR-11190-B,AHR11190B,"Zacopride HCl",SMR000449271,"Zacopride hydrochloride (USAN:INN)",MLS000758244,MLS001423969,SCHEMBL9598323,"Zacopride hydro
chloride (USAN)",CHEMBL1516756,CCG-100753,CCG100753,NC00003,D06353,Zacopri,T5336,SAM001247069,"Zacopride hydrochloride",CPD000449271}

> <pdid>
PD014511

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{19849157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    7.7988   -1.4819    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17149

> <plate>
PLATE 002

> <well>
O13

> <supplier_cmpd_name>
EBE-A22

> <ctcr_id>
11549

> <supplier_cmpd_id>
T3558

> <smiles>
CN(c1cc(ccc1)Br)c1ncnc2cc(c(cc12)OC)OC

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BEA2,EBE-A22,EBEA22,229476-53-3,229476533,"N-(3-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine","N(3bromophenyl)6,7dimethoxyNmethylquinazolin4amine",CHEMBL447230,"PD153035 Analog 63","EBE-A 22
","EBEA 22",BDBM3563,DTXSID60416148,"4-Quinazolinamine, N-(3-bromophenyl)-6,7-dimethoxy-N-methyl-","4Quinazolinamine, N(3bromophenyl)6,7dimethoxyNmethyl",BCP20742,ZINC3815290,s6530,AKOS030,T3558}

> <pdid>
PD012762

> <targets>
{EGFR/ErbB1}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{5328227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   11.6883   -8.2536    0.0000 C   0  0
   10.3908   -7.5010    0.0000 O   0  0
   10.3929   -6.0001    0.0000 C   0  0
    9.0946   -5.2471    0.0000 C   0  0
    9.0967   -3.7463    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 15  1  0
 25 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17150

> <plate>
PLATE 002

> <well>
O14

> <supplier_cmpd_name>
Prucalopride

> <ctcr_id>
1371

> <supplier_cmpd_id>
T2542

> <smiles>
COCCCN1CCC(CC1)NC(=O)c2cc(Cl)c(N)c3CCOc23

> <pd_targets>
{AP4S1,HTR4,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Vesicle-mediated transport",Disease,"Neuronal System","Membrane Trafficking","Infectious disease","Transmission across Chemical Synapses","trans-Golgi Network Vesicle Budding","Leishmania infection"
,"Neurotransmitter receptors and postsynaptic signal transmission","Lysosome Vesicle Biogenesis","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite inf
ection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR4}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Prucalopride,179474-81-8,179474818,Motegrity,UNII-0A09IUW5TP,UNII0A09IUW5TP,0A09IUW5TP,C18H26ClN3O3,CHEMBL117287,R-093877,R093877,"179474-81-8 (free base)","179474818 (free base)",resotrans,"Prucalop
ride (USAN:INN:BAN)",PubChem22481,"Prucalopride (USAN/INN)",DSSTox_CID_31459,DSSToxCID31459,DSSTox-CID-31459,"DSSTox CID 31459",DSSTox_RID_9734,DSSToxRID9734,DSSTox-RID-9734,"DSSTox RID 9734",T2542,S2
875}

> <pdid>
PD009298

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3052762}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17151

> <plate>
PLATE 002

> <well>
O15

> <supplier_cmpd_name>
Lapatinib

> <ctcr_id>
2541

> <supplier_cmpd_id>
T0078

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 N   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 N   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 C   0  0
  -11.6982   -3.7391    0.0000 C   0  0
  -12.9985   -2.9912    0.0000 N   0  0
  -14.2963   -3.7432    0.0000 C   0  0
  -14.2940   -5.2432    0.0000 C   0  0
  -12.9938   -5.9912    0.0000 C   0  0
  -11.6959   -5.2391    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17152

> <plate>
PLATE 002

> <well>
O16

> <supplier_cmpd_name>
Eptapirone

> <ctcr_id>
12058

> <supplier_cmpd_id>
T3179

> <smiles>
Cn1c(=O)cnn(c1=O)CCCCN1CCN(CC1)c1ncccn1

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Eptapirone,179756-58-2,179756582,"F 11440",179756-85-5,179756855,UNII-3M824XRO8N,UNII3M824XRO8N,"Eptapirone (INN)","Eptapirone free base",F-11440,F11440,3M824XRO8N,"179756-58-2 (free base)","17975658
2 (free base)",SCHEMBL678195,CHEMBL2104230,DTXSID40170857,BCP30125,EX-A1215,EXA1215,ZINC2003628,MFCD08690608,ZB0,T3179}

> <pdid>
PD062833

> <targets>
{5-HT1A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{208928}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 12 22  2  0
 22  6  1  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17153

> <plate>
PLATE 002

> <well>
O17

> <supplier_cmpd_name>
Pelitinib

> <ctcr_id>
2699

> <supplier_cmpd_id>
T2327

> <smiles>
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C

> <pd_targets>
{MERTK,AXL,TIE1,ABL1,MYLK2,ERBB2,EGFR,FGR,ABL2,CSK,GAK,SRC,STK36,PHKG2,AAK1,HCK,STK17A,PKMYT1,BTK,KDR,PIP4K2B,CSNK1A1L,ALK,MARK1,MET,STK4,STK3,SLK,CIT,LCK,CSNK1E,CLK2,EIF2AK2,SYK,YES1,STK25,DYRK1B,NUA
K2,NEK2,STK24,WEE1,TEK,BMX,ERBB4,MAP3K4,COQ8B,TXK,NEK1,TNK2,CLK3,CLK1,EPHA5,CLK4,EPHA3,PHKG1,TNIK,PTK2,FER,FYN,EPHB1,EPHA6,FRK,PRKCD,EPHB4,STK38L,FLT3,STK10,MAP2K1,JAK3,SIK2,MAP4K3,BLK,STK32B,MAP3K20,
CAMKK2,CAMKK1,EPHA8,MAP4K4,TNNI3K,DMPK,DCLK3,MAP2K2,CAMK1D,TYRO3,WEE2,CDK16,PAK1,STK17B,MAP4K5,DAPK3,JAK2,TUBA1A,ITK,STK33,CSF1R,CSNK1D,FES,BMP2K,LYN,CHEK1,RPS6KA2,EIF2AK4,MAP4K1,ULK3,MAP3K12}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","Other protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE prote
in kinase group","AGC protein kinase group","CMGC protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase Tie family","Tyrosine protein kina
se Abl family","CAMK protein kinase MLCK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","Other protein kinase NAK family","Othe
r protein kinase ULK family","CAMK protein kinase PHk family","CAMK protein kinase DAPK family","Other protein kinase WEE family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR fa
mily","CK1 protein kinase CK1 family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Met family","STE protein kinase STE20 family","AGC protein kinase DMP
K family","CMGC protein kinase CLK family","Other protein kinase PEK family","Tyrosine protein kinase Syk family","CMGC protein kinase DYRK family","Other protein kinase NEK family","STE protein kinas
e STE11 family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Fer family
","AGC protein kinase PKC family","AGC protein kinase NDR family","Tyrosine protein kinase PDGFR family","STE protein kinase STE7 family","Tyrosine protein kinase JakA family","AGC protein kinase YANK
 family","TKL protein kinase MLK family","Other protein kinase CAMKK family","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","CAMK protein kinase unique family","AGC protein kinas
e RSK family","CK1 protein kinase CK1-a","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase MARK subfamily","STE protein kinase MST subfamily","STE protein kinase SLK subfamily","AGC prot
ein kinase CRIK subfamily","Other protein kinase PKR","STE protein kinase YSK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase ABC1-A subf
amily","STE protein kinase MSN subfamily","Tyrosine protein kinase SrcA","AGC protein kinase PKC delta subfamily","CAMK protein kinase QIK subfamily","STE protein kinase KHS subfamily","TKL protein ki
nase MLK subfamily","Other protein kinase Meta subfamily","TKL protein kinase HH498 subfamily","AGC protein kinase GEK subfamily","Other protein kinase WEE1","CMGC protein kinase TAIRE subfamily","STE
 protein kinase PAKA subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase RSK subfamily","Other protein kinase GCN2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1:
 Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine k
inase","Myosin Light Chain Kinase (MLCK) family","Other protein kinases","Phosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-phos
phate 4-kinase family)","Casein kinase 1 (CK1) family","CAMK-like (CAMKL) family","STE20 family","DMPK family","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) famil
y","STE11 family","ABC1 family","Protein kinase C (PKC) family","NDR family","STE7 family","YANK family","TKL: Tyrosine kinase-like","DCAMKL family","CAMK1 family","Cyclin-dependent kinase (CDK) famil
y","CAMK-unique family","RSK family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","NAK family","WE
E family","MARK subfamily","MST subfamily","SLK subfamily","Other DMPK family kinases","PEK family","YSK subfamily","Dyrk1 subfamily","NuaK subfamily","NIMA (never in mitosis gene a)- related kinase (
NEK) family","ABC1-B subfamily","MSN subfamily","Delta subfamily","QIK subfamily","KHS subfamily","Mixed Lineage Kinase (MLK) family","CAMKK family","GEK subfamily","TAIRE subfamily","PAKA subfamily",
"CHK1 subfamily","RSK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Abl family","Type I RTKs: ErbB (epidermal growth 
factor) receptor family","Src family","Csk family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Syk family","Ack family","Type XIII RTKs: Ephrin receptor family","Fak family","Fer family","Type III RTKs:
 PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","MLK subfamily","Meta subfamily","HH498 subfamily","GCN2 subfamily","LZK subfamily"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction",Disease,"Developmental Biology","Vesicle-mediated transport",Metabolism,"Cell Cycle","Gene expression (Transcription)","Programmed Cell Death","Neuronal System","Immu
ne System","Cellular responses to external stimuli","Muscle contraction","DNA Repair","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Infectious disease","Ne
rvous system development","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Membrane Trafficking","Metabolism of carbohydrates",Mitotic,"RNA Polym
erase II Transcription","Signaling by Hippo","Signaling by Rho GTPases",Apoptosis,"Cell Cycle Checkpoints","MAPK family signaling cascades","Metabolism of lipids","Transmission across Chemical Synapse
s","Innate Immune System","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cardiac conduction","Adaptive Immune System","DNA Double-
Strand Break Repair","Signaling by Hedgehog","Signaling by VEGF","Leishmania infection","Axon guidance","GPCR downstream signalling","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","S
ignaling by NTRKs","Glycogen metabolism","Clathrin-mediated endocytosis","HIV Infection","Mitotic G2-G2/M phases","Generic Transcription Pathway","RHO GTPase Effectors","Influenza Infection","Regulati
on of mitotic cell cycle","Apoptotic execution phase","G2/M Checkpoints","MAPK1/MAPK3 signaling","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Fc epsilon
 receptor (FCERI) signaling","Cellular Senescence","Signaling by SCF-KIT","PIP3 activates AKT signaling","DAG and IP3 signaling","Signaling by Insulin receptor","Neutrophil degranulation","Signaling b
y Interleukins","Ion homeostasis","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","TCR signaling","Homology Directed Repair","Toll-like Receptor 
Cascades","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","VEGFA-VEGFR2 Pathway","Parasite infection","Semaphorin interactions","G alpha (q) signalling events","Leishmania 
parasite growth and survival","Signaling by ROBO receptors","Signaling by RAS mutants","Golgi Associated Vesicle Biogenesis","Signaling by NTRK1 (TRKA)","Glycogen breakdown (glycogenolysis)","Cargo re
cognition for clathrin-mediated endocytosis","Host Interactions of HIV factors","G2/M Transition","Transcriptional Regulation by TP53","RHO GTPases activate CIT","NS1 Mediated Effects on Host Pathways
","APC/C-mediated degradation of cell cycle proteins","Apoptotic cleavage of cellular proteins","G2/M DNA damage checkpoint","RAF/MAP kinase cascade","PI Metabolism","Activation of NMDA receptors and 
postsynaptic events","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Oxidative Stress Induced Senescence","PTEN Regulation","CaM pathway","Insulin receptor signalling cascade","Interleukin-
2 family signaling","Transcriptional regulation by RUNX1","Caspase activation via Dependence Receptors in the absence of ligand","G1 Phase","Generation of second messenger molecules","Transcriptional 
Regulation by VENTX","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Leishmania phagocytosis","Sema4D in semaphorin signaling","Gas
trin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signaling downstream of RAS mutants","Signalli
ng to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Cyclin A/B1/B2 associated events during G2/M transition","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity"
,"Centrosome maturation","Inhibition of PKR","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Synthesis 
of PIPs at the plasma membrane","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Regulation of PTEN stability and activity","Calmodulin in
duced events","IRS-mediated signalling","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Cyclin D associated events in G1","CRMPs in Sema3A signaling","HD
R through Homologous Recombination (HRR)","MyD88 cascade initiated on plasma membrane","FCGR3A-mediated phagocytosis","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by 
Gastrin","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Regulation of TP53 Activity through Acetylation","Sema4D mediated inhibition of cell attachment and migrati
on","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc2
0 mediated degradation of mitotic proteins","Long-term potentiation","PI3K Cascade","Prolonged ERK activation events","Activation of AMPK downstream of NMDARs","Activation of RAC1 downstream of NMDARs
","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","p38MAPK events","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","APC
:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Frs2-mediated activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK
 targets/ Nuclear events mediated by MAP kinases","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{CHEMBL2135461,HMS3295K19,HMS3654P21,NCGC00263103-01,NCGC0026310301,AK170455,DB-068677,DB068677,FT-0654148,FT0654148,FT-0771104,FT0771104,Q27163271,S1392,Pelitinib,"Pelitinib (EKB-569)"}

> <pdid>
PD011006

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{216467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.5504    0.8693    0.0000 C   0  0
   -7.5563    1.9820    0.0000 C   0  0
   -6.8090    3.2826    0.0000 C   0  0
   -5.3412    2.9737    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.8133   -0.5100    0.0000 O   0  0
    8.8133   -2.0100    0.0000 C   0  0
    7.5133   -2.7600    0.0000 C   0  0
    6.2133   -2.0100    0.0000 C   0  0
    6.2133   -0.5100    0.0000 O   0  0
    4.9141   -2.7596    0.0000 O   0  0
   10.1133   -2.7600    0.0000 C   0  0
   10.1133   -4.2600    0.0000 O   0  0
   11.4126   -2.0104    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 12 22  1  0
 22 23  2  0
 23  6  1  0
 23  9  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17154

> <plate>
PLATE 002

> <well>
O18

> <supplier_cmpd_name>
Almotriptan Malate

> <ctcr_id>
3207

> <supplier_cmpd_id>
T2317

> <smiles>
CN(C)CCc1c[nH]c2ccc(C[S](=O)(=O)N3CCCC3)cc12.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Almotriptan malate",181183-52-8,181183528,"Almotriptan maleate","Almotriptan (malate)","LAS 31416 D,L-malate acid","LAS 31416 D,Lmalate acid",CHEBI:53781,PNU-180638E,PNU180638E,"181183-52-8(Almotrip
tan Malate)","181183528(Almotriptan Malate)","PNU 180638E",SR-05000001986,SR05000001986,"Axert (TN)","Almotriptan malate (USP)","Almotriptan mal",T2317,S2096,"Almotriptan Malate"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{123607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 O   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3081   -8.2484    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 31  7  1  0
 31 11  1  0
  5 32  1  0
 32 33  2  0
 33  2  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17155

> <plate>
PLATE 002

> <well>
O19

> <supplier_cmpd_name>
Canertinib

> <ctcr_id>
896

> <supplier_cmpd_id>
T6136

> <smiles>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

> <pd_targets>
{KIT,RIOK1,TXK,MKNK1,TEC,TGFBR1,TGFBR2,ABL1,SIK2,BLK,EGFR,LYN,MAP3K20,ABL2,EPHA4,EPHA8,SRMS,YES1,ERBB4,EPHA1,MAP3K4,MAP2K1,FLT1,BMP2K,MAP4K5,BMX,SRC,BTK,LCK,RIPK2,GAK,ITK,FLT3,CTSC,ERBB2,HCK,MINK1,PDG
FRB,SLK,MAPK4,IRAK3,EPHB1,MAPK9,EPHA3,AURKB,AURKC,STK36,FGR,PTK6,JAK3,MAP3K19,LRRK2,AXL,FRK,MKNK2,MAP3K3,STK17B,EPHB6,STK35,CSNK1D,TYRO3,COQ8B,TESK1,CIT,TNNI3K,EPHA5,MAPK6,COQ8A,ERBB3,DYRK2,MAP4K2,ACV
R1,MAPK14,RET,RPS6KA1,MAP3K2,LTK,FYN,EPHB2,MAPK10,STK10,EPHA6,DDR1,EPHA7,MET,PDGFRA,TIE1,ALK,TUBA1A,DYRK1A,MAP2K5,EPHB4,IRAK4,CSNK1E,CSK,MAP2K2,ULK3,HUNK,BMPR1B,HIPK4,IRAK1,MAP3K7,DMPK,STK17A,TNIK,MAP
2K7,SIK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Structural protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Atypical protein kinase group","CAMK protein kinase group","TKL prot
ein kinase group","STE protein kinase group","Other protein kinase group","Cysteine protease CA clan","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase PDGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase Tec family","CAMK protein kinase MAPKAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Abl fami
ly","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Eph family","STE protein kina
se STE11 family","STE protein kinase STE7 family","Tyrosine protein kinase VEGFR family","Other protein kinase NAK family","STE protein kinase STE20 family","TKL protein kinase RIPK family","Cysteine 
protease C1A family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Other protein kinase AUR family","Other protein kinase ULK family","Tyrosine protein kinase JakA family","TKL p
rotein kinase LRRK family","Tyrosine protein kinase Axl family","CAMK protein kinase DAPK family","Other protein kinase NKF4 family","CK1 protein kinase CK1 family","Atypical protein kinase ABC1 famil
y","TKL protein kinase LISK family","AGC protein kinase DMPK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Ret family","AGC protein kinase RSK family","Tyrosine protein kinase Alk
 family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Csk family","Atypical protein kinase RIO1 subfamily","C
AMK protein kinase MNK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","Tyrosine
 protein kinase Srm","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","CMGC protein kinase ERK3","CMGC protein kinase JNK subfamily","STE protei
n kinase MEKK2","Atypical protein kinase ABC1-A subfamily","TKL protein kinase TESK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase Dyrk2 subfa
mily","TKL protein kinase STKR1","CMGC protein kinase p38 subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase HIPK s
ubfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases",Tubulins,"Receptor kinases",Atypical,"CAMK: Calcium/calmodulin-dependent protein ki
nases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CA: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",P
KG,"PKC families","TK: Tyrosine kinase","RIO family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) family","STE11 family","STE7 family","Other protein
 kinases","STE20 family","C1: Papain","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Casein kinase 1 (CK1) family","ABC1 family","DMPK family","Dual-specifi
city tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","RSK family","Receptor tyrosine kinases (RTKs)","RIO1 subfamily","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Receptor ser
ine/threonine kinase (RSTK) family","QIK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","KHS subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","SLK subfamily","ERK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","JNK subfamily","Aurora kinase (Aur) family","Unc-51-like kinase (ULK) family","STE20 subfamily","Leu
cine-rich repeat kinase (LRRK) family","NKF4 family","ABC1-B subfamily","LIM domain kinase (LISK) family","Other DMPK family kinases","Dyrk2 subfamily","p38 subfamily","RSK subfamily","Dyrk1 subfamily
","HUNK subfamily","HIPK subfamily","GEK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine ki
nases","Abl family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","MLK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth
 factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","TESK subfamily","HH498 subfamily","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptor
s","Csk family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Immune System","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Neuronal System",Metabolism,"Vesicle-mediated transport","Metabolism of pr
oteins","Cellular responses to external stimuli","Cell Cycle","Cell-Cell communication","Extracellular matrix organization","Muscle contraction","Diseases of signal transduction by growth factor recep
tors and second messengers","rRNA processing","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Infectious disease","RNA Polymerase II Transcriptio
n","Signaling by GPCR","Nervous system development","Signaling by Non-Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking","Adaptive Immune 
System","Post-translational protein modification","Cellular responses to stress","Intracellular signaling by second messengers","MAPK family signaling cascades",Mitotic,"Cell junction organization","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by Hedgehog","Signaling by TGFB family members","Cardiac conduction","Signaling by KIT in disease","rRNA processing in the 
nucleus and cytosol","Fc epsilon receptor (FCERI) signaling","Signaling by FGFR","Signaling by Interleukins","Signaling by TGF-beta Receptor Complex in Cancer","Leishmania infection","Generic Transcri
ption Pathway","GPCR downstream signalling","Axon guidance","Signaling by PTK6","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRKs","Signaling by VEGF","Phospholipid
 metabolism","HIV Infection","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","TCR signaling","Signaling by Insulin receptor","Asparagine N-linked glycosylation","Cellular Senescenc
e","PIP3 activates AKT signaling","MAPK6/MAPK4 signaling","M Phase","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Cell-extracellular matrix interactions","RHO GTPase Effectors","Neu
trophil degranulation","Signaling by PDGFR in disease","Oncogenic MAPK signaling","Hedgehog 'on' state","Signaling by BMP","Ion homeostasis","Drug resistance of KIT mutants","Major pathway of rRNA pro
cessing in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Signaling by FGFR4",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Parasite infec
tion","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Leishmania parasite growth and survival","Signaling by ROBO receptors","EPH-Ephrin signaling","PTK6 Down-Regulation","Activ
ation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","PI Metabolism","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","Golgi Associated Vesicle Biogenesis","Generation of second messenger molecules","Insulin receptor signalling cascade","Transport to the Golgi and subsequent modification","Semaphorin interactions",
"Oxidative Stress Induced Senescence","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Mitotic Metaphase and Anaphase","G1 Phase","Interleukin-2 family signaling","
PTK6 promotes HIF1A stabilization","VEGFA-VEGFR2 Pathway","PTEN Regulation","Interleukin-1 family signaling","G2/M Transition","Regulation of cytoskeletal remodeling and cell spreading by IPP complex 
components","RHO GTPases activate CIT","Transcriptional Regulation by TP53","RET signaling","Drug resistance of PDGFR mutants","G0 and Early G1","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4)
 Cascade","Dasatinib-resistant KIT mutants","Negative regulation of FGFR4 signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Leishmania phagocytosis","RUNX1 regulates transcription of genes
 involved in BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","EPHA-mediated 
growth cone collapse","Post NMDA receptor activation events","Signalling to ERKs","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of PIPs at the plasma membrane","The role of Nef in 
HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","ER to Golgi Anterograde Transport","Sema4D in semaphorin signaling",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","EPHB-mediated forward signaling","Mitotic Anaphase","Cyclin D associated events in G1","Interleukin-15 signaling","Regulation o
f PTEN stability and activity","Interleukin-1 signaling","Centrosome maturation","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to ERK5","Signaling downstream of RAS muta
nts","MyD88-independent TLR4 cascade","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Pro
longed ERK activation events","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","PI3K Cascade","Cargo concent
ration in the ER","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Loss
 of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","
TRIF(TICAM1)-mediated TLR4 signaling","Frs2-mediated activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediate
d by MAP kinases","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human
 TAK1","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{AKT1,EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{I1033(CANERTINIB,Canertinib,267243-28-7,267243287,CI-1033,CI1033,"Canertinib (CI-1033)","Canertinib (CI1033)",UNII-C78W1K5ASF,UNIIC78W1K5ASF,PD-183805,PD183805,"Canertinib free base",C78W1K5ASF,CHEMB
L31965,CHEBI:61399,"267243-28-7 (free base)","267243287 (free base)",NCGC00182713-01,NCGC0018271301,CI-1033(Canertinib),CI1033(Canertinib),"Canertinib (INN:BAN)",PubCh,T2501,T6136,S1019,"Canertinib di
hydrochloride",canertinib,CANERTINIB}

> <pdid>
PD003440

> <targets>
{HER2,HER1/2/4}

> <classes>
{}

> <pubchem_cids>
{156414}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.3384    5.5341    0.0000 C   0  0
    1.4233    6.5700    0.0000 C   0  0
    2.8628    6.1485    0.0000 N   0  0
    3.9477    7.1844    0.0000 C   0  0
    3.2175    4.6910    0.0000 C   0  0
    2.1327    3.6551    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 F   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
  7 18  1  0
 18 19  2  3
 19  4  1  0
  2 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17156

> <plate>
PLATE 002

> <well>
O20

> <supplier_cmpd_name>
LY 334370

> <ctcr_id>
12059

> <supplier_cmpd_id>
T4266

> <smiles>
O=C(NC1=CC2=C(NC=C2C3CCN(C)CC3)C=C1)C4=CC=C(F)C=C4

> <pd_targets>
{HTR1B,HTR1D,HTR1A,HTR1F}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{5Q7I1WL2UY,CHEMBL101690,4-fluoro-N-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)benzamide,4fluoroN(3(1methylpiperidin4yl)1Hindol5yl)benzamide,UNII-5Q7I1WL2UY,UNII5Q7I1WL2UY,LY334370,182563-08-2,18256308
2,LY-334370,"LY 334370",4-Fluoro-N-(3-(1-methyl-piperidin-4-yl)-1H-indol-5-yl)-benzamide,4FluoroN(3(1methylpiperidin4yl)1Hindol5yl)benzamide,4-Fluoro-N-(3-(1-methylpiperidin,4FluoroN(3(1methylpiperidi
n,T4266}

> <pdid>
PD046573

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5311258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 O   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3081   -8.2484    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 31  7  1  0
 31 11  1  0
  5 32  1  0
 32 33  2  0
 33  2  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17157

> <plate>
PLATE 002

> <well>
O21

> <supplier_cmpd_name>
Canertinib dihydrochloride

> <ctcr_id>
896

> <supplier_cmpd_id>
T2501

> <smiles>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

> <pd_targets>
{KIT,RIOK1,TXK,MKNK1,TEC,TGFBR1,TGFBR2,ABL1,SIK2,BLK,EGFR,LYN,MAP3K20,ABL2,EPHA4,EPHA8,SRMS,YES1,ERBB4,EPHA1,MAP3K4,MAP2K1,FLT1,BMP2K,MAP4K5,BMX,SRC,BTK,LCK,RIPK2,GAK,ITK,FLT3,CTSC,ERBB2,HCK,MINK1,PDG
FRB,SLK,MAPK4,IRAK3,EPHB1,MAPK9,EPHA3,AURKB,AURKC,STK36,FGR,PTK6,JAK3,MAP3K19,LRRK2,AXL,FRK,MKNK2,MAP3K3,STK17B,EPHB6,STK35,CSNK1D,TYRO3,COQ8B,TESK1,CIT,TNNI3K,EPHA5,MAPK6,COQ8A,ERBB3,DYRK2,MAP4K2,ACV
R1,MAPK14,RET,RPS6KA1,MAP3K2,LTK,FYN,EPHB2,MAPK10,STK10,EPHA6,DDR1,EPHA7,MET,PDGFRA,TIE1,ALK,TUBA1A,DYRK1A,MAP2K5,EPHB4,IRAK4,CSNK1E,CSK,MAP2K2,ULK3,HUNK,BMPR1B,HIPK4,IRAK1,MAP3K7,DMPK,STK17A,TNIK,MAP
2K7,SIK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Structural protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Atypical protein kinase group","CAMK protein kinase group","TKL prot
ein kinase group","STE protein kinase group","Other protein kinase group","Cysteine protease CA clan","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase PDGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase Tec family","CAMK protein kinase MAPKAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Abl fami
ly","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Eph family","STE protein kina
se STE11 family","STE protein kinase STE7 family","Tyrosine protein kinase VEGFR family","Other protein kinase NAK family","STE protein kinase STE20 family","TKL protein kinase RIPK family","Cysteine 
protease C1A family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Other protein kinase AUR family","Other protein kinase ULK family","Tyrosine protein kinase JakA family","TKL p
rotein kinase LRRK family","Tyrosine protein kinase Axl family","CAMK protein kinase DAPK family","Other protein kinase NKF4 family","CK1 protein kinase CK1 family","Atypical protein kinase ABC1 famil
y","TKL protein kinase LISK family","AGC protein kinase DMPK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Ret family","AGC protein kinase RSK family","Tyrosine protein kinase Alk
 family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Csk family","Atypical protein kinase RIO1 subfamily","C
AMK protein kinase MNK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","Tyrosine
 protein kinase Srm","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","CMGC protein kinase ERK3","CMGC protein kinase JNK subfamily","STE protei
n kinase MEKK2","Atypical protein kinase ABC1-A subfamily","TKL protein kinase TESK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase Dyrk2 subfa
mily","TKL protein kinase STKR1","CMGC protein kinase p38 subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase HIPK s
ubfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases",Tubulins,"Receptor kinases",Atypical,"CAMK: Calcium/calmodulin-dependent protein ki
nases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CA: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",P
KG,"PKC families","TK: Tyrosine kinase","RIO family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) family","STE11 family","STE7 family","Other protein
 kinases","STE20 family","C1: Papain","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Casein kinase 1 (CK1) family","ABC1 family","DMPK family","Dual-specifi
city tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","RSK family","Receptor tyrosine kinases (RTKs)","RIO1 subfamily","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Receptor ser
ine/threonine kinase (RSTK) family","QIK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","KHS subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","SLK subfamily","ERK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","JNK subfamily","Aurora kinase (Aur) family","Unc-51-like kinase (ULK) family","STE20 subfamily","Leu
cine-rich repeat kinase (LRRK) family","NKF4 family","ABC1-B subfamily","LIM domain kinase (LISK) family","Other DMPK family kinases","Dyrk2 subfamily","p38 subfamily","RSK subfamily","Dyrk1 subfamily
","HUNK subfamily","HIPK subfamily","GEK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine ki
nases","Abl family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","MLK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth
 factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","TESK subfamily","HH498 subfamily","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptor
s","Csk family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Immune System","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Neuronal System",Metabolism,"Vesicle-mediated transport","Metabolism of pr
oteins","Cellular responses to external stimuli","Cell Cycle","Cell-Cell communication","Extracellular matrix organization","Muscle contraction","Diseases of signal transduction by growth factor recep
tors and second messengers","rRNA processing","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Infectious disease","RNA Polymerase II Transcriptio
n","Signaling by GPCR","Nervous system development","Signaling by Non-Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking","Adaptive Immune 
System","Post-translational protein modification","Cellular responses to stress","Intracellular signaling by second messengers","MAPK family signaling cascades",Mitotic,"Cell junction organization","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by Hedgehog","Signaling by TGFB family members","Cardiac conduction","Signaling by KIT in disease","rRNA processing in the 
nucleus and cytosol","Fc epsilon receptor (FCERI) signaling","Signaling by FGFR","Signaling by Interleukins","Signaling by TGF-beta Receptor Complex in Cancer","Leishmania infection","Generic Transcri
ption Pathway","GPCR downstream signalling","Axon guidance","Signaling by PTK6","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRKs","Signaling by VEGF","Phospholipid
 metabolism","HIV Infection","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","TCR signaling","Signaling by Insulin receptor","Asparagine N-linked glycosylation","Cellular Senescenc
e","PIP3 activates AKT signaling","MAPK6/MAPK4 signaling","M Phase","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Cell-extracellular matrix interactions","RHO GTPase Effectors","Neu
trophil degranulation","Signaling by PDGFR in disease","Oncogenic MAPK signaling","Hedgehog 'on' state","Signaling by BMP","Ion homeostasis","Drug resistance of KIT mutants","Major pathway of rRNA pro
cessing in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Signaling by FGFR4",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Parasite infec
tion","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Leishmania parasite growth and survival","Signaling by ROBO receptors","EPH-Ephrin signaling","PTK6 Down-Regulation","Activ
ation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","PI Metabolism","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","Golgi Associated Vesicle Biogenesis","Generation of second messenger molecules","Insulin receptor signalling cascade","Transport to the Golgi and subsequent modification","Semaphorin interactions",
"Oxidative Stress Induced Senescence","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Mitotic Metaphase and Anaphase","G1 Phase","Interleukin-2 family signaling","
PTK6 promotes HIF1A stabilization","VEGFA-VEGFR2 Pathway","PTEN Regulation","Interleukin-1 family signaling","G2/M Transition","Regulation of cytoskeletal remodeling and cell spreading by IPP complex 
components","RHO GTPases activate CIT","Transcriptional Regulation by TP53","RET signaling","Drug resistance of PDGFR mutants","G0 and Early G1","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4)
 Cascade","Dasatinib-resistant KIT mutants","Negative regulation of FGFR4 signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Leishmania phagocytosis","RUNX1 regulates transcription of genes
 involved in BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","EPHA-mediated 
growth cone collapse","Post NMDA receptor activation events","Signalling to ERKs","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of PIPs at the plasma membrane","The role of Nef in 
HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","ER to Golgi Anterograde Transport","Sema4D in semaphorin signaling",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","EPHB-mediated forward signaling","Mitotic Anaphase","Cyclin D associated events in G1","Interleukin-15 signaling","Regulation o
f PTEN stability and activity","Interleukin-1 signaling","Centrosome maturation","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to ERK5","Signaling downstream of RAS muta
nts","MyD88-independent TLR4 cascade","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Pro
longed ERK activation events","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","PI3K Cascade","Cargo concent
ration in the ER","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Loss
 of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","
TRIF(TICAM1)-mediated TLR4 signaling","Frs2-mediated activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediate
d by MAP kinases","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human
 TAK1","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{AKT1,EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{I1033(CANERTINIB,Canertinib,267243-28-7,267243287,CI-1033,CI1033,"Canertinib (CI-1033)","Canertinib (CI1033)",UNII-C78W1K5ASF,UNIIC78W1K5ASF,PD-183805,PD183805,"Canertinib free base",C78W1K5ASF,CHEMB
L31965,CHEBI:61399,"267243-28-7 (free base)","267243287 (free base)",NCGC00182713-01,NCGC0018271301,CI-1033(Canertinib),CI1033(Canertinib),"Canertinib (INN:BAN)",PubCh,T2501,T6136,S1019,"Canertinib di
hydrochloride",canertinib,CANERTINIB}

> <pdid>
PD003440

> <targets>
{HER2,HER1/2/4}

> <classes>
{}

> <pubchem_cids>
{156414}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -5.4333   -4.1122    0.0000 N   0  0
   -4.5494   -5.3252    0.0000 C   0  0
   -3.0579   -5.1658    0.0000 O   0  0
   -5.1570   -6.6975    0.0000 C   0  0
   -4.2753   -7.9111    0.0000 C   0  0
   -4.8854   -9.2814    0.0000 C   0  0
   -6.3772   -9.4383    0.0000 C   0  0
   -7.2589   -8.2248    0.0000 C   0  0
   -6.6488   -6.8544    0.0000 C   0  0
   -6.9872  -10.8086    0.0000 F   0  0
    6.3982   -4.6546    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17158

> <plate>
PLATE 002

> <well>
O22

> <supplier_cmpd_name>
LY344864

> <ctcr_id>
12060

> <supplier_cmpd_id>
T2344

> <smiles>
CN(C)[C@@H]1CCc2c(C1)c1c([nH]2)ccc(c1)NC(=O)c1ccc(cc1)F.Cl

> <pd_targets>
{HTR1F,HTR2A,HTR1A,HTR1E,HTR1D,HTR2B,HTR2C,HTR1B,HTR7}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{186544-26-3,186544263,"LY 344864 HYDROCHLORIDE","LY 344864","LY-344864 Hydrochloride","LY344864 Hydrochloride","LY344864 HCl",1217756-94-9,1217756949,AOB1377,EX-A417,EXA417,SYN5199,HMS3413O04,HMS3677
O04,9747AA,ANW-62576,ANW62576,HY-13788B,HY13788B,AKOS016004319,AS-16558,AS16558,CS-0022459,CS0022459,J-011976,J011976,T2344,LY344864}

> <pdid>
PD012676

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{56972176}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.0987    2.2518    0.0000 Br  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 S   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1938    3.0126    0.0000 N   0  0
   -5.2015    1.5126    0.0000 C   0  0
   -6.5043    0.7691    0.0000 C   0  0
   -7.7996    1.5257    0.0000 N   0  0
   -7.7920    3.0257    0.0000 C   0  0
   -6.4892    3.7691    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 22  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17159

> <plate>
PLATE 002

> <well>
P3

> <supplier_cmpd_name>
Vortioxetine HBr

> <ctcr_id>
883

> <supplier_cmpd_id>
T2395L

> <smiles>
Br.Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1

> <pd_targets>
{HTR6,ADRB1,SLC6A4,HTR1D,HTR1B,HTR1A,HTR7,HTR2A,HTR3A,ADRB2,HTR5A,HTR2C,SLC6A3,HRH1,CYP2C9,CYP3A4,CYP2D6,HRH2,SLC6A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor (family 
A GPCR)","SLC superfamily of solute carriers","5HT3 receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 fa
mily 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Serotonin receptor","Adrenergic receptor","Histamine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","5-Hydroxytryptamine receptors",Adrenoce
ptors,"SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Histamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Disorders of transmembrane transporters","Biological oxida
tions","Metabolism of lipids","Leishmania infection","Neurotransmitter clearance","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","P
hase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes
 orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-infla
mmatory cytokines production","Serotonin receptors","Histamine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A,HTR1B,HTR2A,HTR2C,HTR3A,HTR5A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{"Vortioxetine hydrobromide",960203-27-4,960203274,"Vortioxetine HBr","Vortioxetine (Lu AA21004) HBr","Vortioxetine (hydrobromide)",UNII-TKS641KOAY,UNIITKS641KOAY,Brintellix,Trintellix,TKS641KOAY,"Lu 
AA21004 (HBr)","960203-27-4 (HBr)","960203274 (HBr)",CHEBI:76015,B,T2395L,T2395,S8021,Vortioxetine}

> <pdid>
PD012584

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{56843850}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -4.0238    3.4635    0.0000 C   0  0
   -4.6329    4.8331    0.0000 C   0  0
   -6.1247    4.9899    0.0000 C   0  0
   -7.0057    6.2029    0.0000 O   0  0
   -8.4323    5.7393    0.0000 C   0  0
   -8.4323    4.2393    0.0000 O   0  0
   -7.0064    3.7763    0.0000 C   0  0
   -6.3963    2.4060    0.0000 C   0  0
   -4.9055    2.2500    0.0000 C   0  0
   -4.0238    1.0365    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 22  1  0
 23 22  1  6
 23 12  1  0
 23 24  1  0
 24  9  2  0
 24 25  1  0
 25 26  2  0
 26  7  1  0
  5 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31  3  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17160

> <plate>
PLATE 002

> <well>
P4

> <supplier_cmpd_name>
Trifolirhizin

> <ctcr_id>
12061

> <supplier_cmpd_id>
T4S0998

> <smiles>
OC[C@H]6O[C@@H](Oc1cc2OC[C@H]3c4cc5OCOc5cc4O[C@H]3c2cc1)[C@H](O)[C@@H](O)[C@@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trifolirhizin,6807-83-6,6807836,CHEBI:9714,MFCD00238700,trifolrhizin,"Sophojaponicin B2","(-)-Maackiain 3-O-glucoside","()Maackiain 3Oglucoside",CHEMBL454878,(-)-maackiain-3-O-glucoside,()maackiain3O
glucoside,ACon1_002295,ACon1002295,ACon1-002295,"ACon1 002295",DTXSID70987516,HY-N0616,HYN0616,ZINC4098749,s9425,AKOS030632879,CCG-269193,CCG269193,MCULE-400,MCULE400,T4S0998}

> <pdid>
PD087565

> <targets>
{Others,TNF-¦Á}

> <classes>
{"GPCR/G Protein",Apoptosis}

> <pubchem_cids>
{442827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17161

> <plate>
PLATE 002

> <well>
P5

> <supplier_cmpd_name>
Brompheniramine hydrogen maleate

> <ctcr_id>
952

> <supplier_cmpd_id>
T0205

> <smiles>
CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Brompheniramine maleate",980-71-2,980712,"Brompheniramine hydrogen maleate","Parabromdylamine maleate",Veltane,Dimetane-ten,Dimetaneten,"Brompheniramine (maleate)",Lodrane,"980-71-2 (maleate)","9807
12 (maleate)","Brompheniramine maleate (USP)","Dimetapp Allergy",MLS,S2585,1505530,1503985,Prestw-475,"DEXCHLORPHENIRAMINE MALEATE","BROMPHENIRAMINE MALEATE"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{antihistamine,"H1 antihistamine","Neuronal Signaling"}

> <pubchem_cids>
{5281067}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 14  0  0  0  0            999 V2000
   12.8003   -0.7504    0.0000 H   0  3
   10.3003   -0.7504    0.0000 Cl  0  5
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17162

> <plate>
PLATE 002

> <well>
P6

> <supplier_cmpd_name>
Clorprenaline hydrochloride

> <ctcr_id>
6513

> <supplier_cmpd_id>
T0248

> <smiles>
[H+].[Cl-].CC(C)NCC(O)c1ccccc1Cl

> <pd_targets>
{ADRB2,ADRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1,ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS015891123,"clorprenaline hydrochloride",6933-90-0,6933900,"1-(2-Chlorophenyl)-2-(isopropylamino)ethanol hydrochloride","1(2Chlorophenyl)2(isopropylamino)ethanol hydrochloride","Clorprenaline HCl"
,"USAF EL-50","USAF EL50",1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride,1(2chlorophenyl)2(propan2ylamino)ethanol;hydrochloride,N-Isopropyl-2-hydroxy-2-(o-chlorophenyl,NIsopropyl2hydroxy
2(ochlorophenyl,T0248,S4135,"Clorprenaline hydrochloride","Clorprenaline HCL"}

> <pdid>
PD014780

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{51358178,23360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17163

> <plate>
PLATE 002

> <well>
P7

> <supplier_cmpd_name>
Levodropropizine

> <ctcr_id>
7863

> <supplier_cmpd_id>
T0217

> <smiles>
OC[C@H](O)CN1CCN(CC1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antitussive}

> <synonyms>
{+)DROPROPIZIN,(+)-Dropropizine,(+)Dropropizine,"(R)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol","(R)3(4Phenylpiperazin1yl)propane1,2diol",99291-24-4,99291244,UNII-FS5K818KA7,UNIIFS5K818KA7,"(2R)-3-(4
-phenylpiperazin-1-yl)propane-1,2-diol","(2R)3(4phenylpiperazin1yl)propane1,2diol","Dropropizine S-form","Dropropizine Sform",FS5K818KA7,Levdropropizina,"Levdropropizina (Latin,Spanish)","BRN 3592398"
,S4131,Levodropropizine}

> <pdid>
PD001510

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{688451}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 21  0  0  1  0            999 V2000
   15.3982   -1.1283    0.0000 O   0  0
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2982    0.7467    0.0000 O   0  0
   10.2982   -0.7533    0.0000 C   0  0  2  0  0  0
    8.9982   -1.5033    0.0000 C   0  0  1  0  0  0
    8.9982   -3.0033    0.0000 O   0  0
    7.6982   -0.7533    0.0000 C   0  0
    7.6982    0.7467    0.0000 O   0  0
    6.3990   -1.5029    0.0000 O   0  0
   11.5982   -1.5033    0.0000 C   0  0
   11.5982   -3.0033    0.0000 O   0  0
   12.8975   -0.7537    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17164

> <plate>
PLATE 002

> <well>
P8

> <supplier_cmpd_name>
Noradrenaline bitartrate

> <ctcr_id>
7431

> <supplier_cmpd_id>
T0871

> <smiles>
O.NC[C@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{108341-18-0,108341180,UNII-IFY5PE3ZRW,UNIIIFY5PE3ZRW,"L-Noradrenaline bitartrate monohydrate","LNoradrenaline bitartrate monohydrate",IFY5PE3ZRW,"Norepinephrine bitartrate (USAN:USP)","Norepinephrine
 (bitartrate monohydrate)","Norepinephrine bitartrate hydrate","Norepinephrine bitartrate monohydrate",T0871,T1064,S2615,"Noradrenaline bitartrate","Noradrenaline bitartrate monohydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3047796}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5006    0.0000 C   0  0
   -3.8969    0.7474    0.0000 C   0  0
   -3.8946   -0.7535    0.0000 N   0  0
   -5.1920   -1.5063    0.0000 C   0  0
   -2.5942   -1.5010    0.0000 C   0  0
   -2.5994    3.0015    0.0000 C   0  0
   -1.3013    3.7531    0.0000 O   0  0
   -3.8616    2.2295    0.0000 C   0  0
   -5.1613    2.9784    0.0000 C   0  0
   -5.1626    4.4784    0.0000 C   0  0
   -3.8642    5.2295    0.0000 C   0  0
   -2.5645    4.4806    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17165

> <plate>
PLATE 002

> <well>
P9

> <supplier_cmpd_name>
Venlafaxine hydrochloride

> <ctcr_id>
6826

> <supplier_cmpd_id>
T0472

> <smiles>
COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2

> <pd_targets>
{SLC6A3,SLC6A2,NET,SLC6A4,ADRA1A,LMNA}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Other nuclear protein","Electrochemical transporter","Family A G protein-coupled receptor","SLC superfamily of solute carriers","Small molecule receptor (family A GPC
R)","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Cell Cycle","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"SLC transporter disorders",
"Neurotransmitter clearance","GPCR ligand binding","M Phase","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like 
receptors)","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","Mitotic Anaphase",Adrenoceptors,"Nuclear Envelope (NE) Reassembly"
,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"adrenergic inhibitor","norepinephrine reuptake inhibitor","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{RESTW117,CAS_99300-78-4,CAS_99300784,CAS99300-78-4,CAS-99300-78-4,"CAS 99300-78-4",DB-057399,DB057399,FT-0642242,FT0642242,FT-0675793,FT0675793,FT-0675795,FT0675795,C07187,D08670,AB00053751-08,AB0005
375108,AB00053751-10,AB0005375110,AB00053751-11,AB0005375111,AB00053751_12,AB0005375112,AB00053751-12,"AB00053751 12",AB00053751_13,AB0005375113,AB00053751-13,"AB00053751 13",413V695,Q898407,SR-010007
62930-3,SR010007629303,SR-01000762930-4,SR010007629304,BRD-A51714012-001-02-3,BRDA51714012001023,BRD-A51714012-003-01-1,BRDA51714012003011,1-(2-,1(2,T0472,1504171,Prestw-1170,"Venlafaxine hydrochlorid
e",VENLAFAXINE,Venlafaxine}

> <pdid>
PD010124

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{5656}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
   14.1961   -1.8965    0.0000 Br  0  0
   12.8971   -1.1465    0.0000 C   0  0
   12.8971    0.3535    0.0000 C   0  0
   14.1953    1.1066    0.0000 N   0  0
   14.1931    2.6075    0.0000 C   0  0
   15.4036    3.4715    0.0000 N   0  0
   14.9351    4.8965    0.0000 C   0  0
   13.4352    4.8912    0.0000 C   0  0
   12.9766    3.4631    0.0000 N   0  0
   11.5980    1.1035    0.0000 C   0  0
   10.2990    0.3535    0.0000 C   0  0
   10.2990   -1.1465    0.0000 C   0  0
    9.0000   -1.8965    0.0000 N   0  0
    9.0000   -3.3965    0.0000 C   0  0
   10.2990   -4.1465    0.0000 C   0  0
   11.5980   -3.3965    0.0000 N   0  0
   11.5980   -1.8965    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17166

> <plate>
PLATE 002

> <well>
P10

> <supplier_cmpd_name>
Brimonidine Tartrate

> <ctcr_id>
3021

> <supplier_cmpd_id>
T6422

> <smiles>
OC(C(O)C(O)=O)C(O)=O.Brc1c(NC2=NCCN2)ccc3nccnc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{70359-46-5,70359465,"5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine tartrate","5BromoN(4,5dihydro1Himidazol2yl)6quinoxalinamine tartrate","BRIMONIDINE TARTRATE","UK 14,304 tartrate","Brim
onidine D-tartrate","Brimonidine Dtartrate","70359-46-5 (tartrate)","70359465 (tartrate)","5-bromo-6-(2-imidazolin-2-ylamino)quinoxaline tartrate","5bromo6(2imidazolin2ylamino)quinoxaline tartrate",T6
422,S4266,"Brimonidine Tartrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11236066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17167

> <plate>
PLATE 002

> <well>
P11

> <supplier_cmpd_name>
Taxifolin

> <ctcr_id>
2491

> <supplier_cmpd_id>
T1738

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)c(O)cc2C1=O)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quercetin, dihydro-","Quercetin, dihydro",MLS002607971,CHEMBL1969772,ZINC1668761,"2-(3,6,7-trihydroxy-chroman-4-one","2(3,6,7trihydroxychroman4one",NSC36398,"NSC 36398",TAXIFOLIN}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54603556}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9894   -0.7553    0.0000 C   0  0
    8.9894   -2.2553    0.0000 S   0  0
    8.9894   -3.7553    0.0000 O   0  0
    7.6901   -3.0049    0.0000 O   0  0
   10.2887   -3.0049    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17168

> <plate>
PLATE 002

> <well>
P12

> <supplier_cmpd_name>
Isoetharine mesylate salt

> <ctcr_id>
5672

> <supplier_cmpd_id>
T4983

> <smiles>
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.C[S](O)(=O)=O

> <pd_targets>
{LMNA,BLM,GAA,HIF1A,RXFP1,ADRB2,TGR,MAPT,FFP,ALD,KDM4E,HTT,ADRB1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Epigenetic regulator","Unclassified protein",Hydrolase,"Family A G protein-coupled receptor",Trans
ferase,Eraser,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Lysine demethylase","Relaxin-like peptide receptor (family A GPCR)","Monoamine receptor","Jumonji domain-con
taining","Relaxin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Chromatin modifying enzymes","Relaxin family peptide receptors",Adrenoceptors,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Disease,"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Diseases of metabolism","Cellu
lar responses to stress","Infectious disease","Transmission across Chemical Synapses","RNA Polymerase II Transcription","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","Cell
ular response to hypoxia","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","HDR through Homolog
ous Recombination (HRR) or Single Strand Annealing (SSA)","Glycogen storage diseases","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and surviva
l","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)"
,"Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Nuclear Envelope (NE) Reassembly","Homologou
s DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic ph
ase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW74,"ISOETHARINE MESYLATE","Isoetharine mesylate salt",7279-75-6,7279756,"Isotharine mesylate","Isoetharine (mesylate)",MLS000069674,"Isoetarine mesilate; Isoetharine mesylate",SMR000058457,C13H2
1NO3.CH4O3S,"Isoetharine mesylate (USP)",SR-01000000183,SR01000000183,Bron,T4983,1505977,Prestw-749}

> <pdid>
PD010164

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{23702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17169

> <plate>
PLATE 002

> <well>
P13

> <supplier_cmpd_name>
Synephrine

> <ctcr_id>
3322

> <supplier_cmpd_id>
T1287

> <smiles>
CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Synephrine,Oxedrine,94-07-5,94075,p-Synephrine,pSynephrine,Parasympatol,Sympaethamine,Sympatol,Sympaethamin,Analeptin,Simpatol,Simpalon,Synephrin,Synthenate,(+/-)-Synephrine,(+/)Synephrine,Sympathol,
p-Oxedrine,pOxedrine,4-(1-Hydroxy-2-(methylamino)ethyl)phenol,4(1Hydroxy2(methylamino)ethyl)phenol,Ethaphene,DL-SYNEPHRINE,DLSYNEPHRINE,T1287,S2362,SAM001246896,Prestw-1088,CPD000059111,"(+,-)-Synephr
ine"}

> <pdid>
PD000201

> <targets>
{Androgen Receptor,Adrenergic Receptor,Endogenous Metabolite}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{7172}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    8.9878    7.8567    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.4375   11.5100    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    5.5098    9.7682    0.0000 C   0  0
    6.5154    8.6551    0.0000 C   0  0
    6.0519    7.2277    0.0000 N   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 N   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.4883    5.0050    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17170

> <plate>
PLATE 002

> <well>
P14

> <supplier_cmpd_name>
Dapiprazole Hydrochloride

> <ctcr_id>
11344

> <supplier_cmpd_id>
T3996

> <smiles>
Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2.Cl

> <pd_targets>
{ADRA1B,ADRA1A,ADRA1D,HTR2A,HTR1A,HTR2C,ADRA2B,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors,"Serotonin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Dapiprazole hydrochloride",72822-13-0,72822130,"Dapiprazole HCl","Dapiprazole (hydrochloride)",Rev-Eyes,RevEyes,Glamidolo,UNII-DS9UJN1I0X,UNIIDS9UJN1I0X,Reversil,DS9UJN1I0X,"AF 2139",DAPIPRAZOLEHYDR
OCHLORIDE,"Dapiprazole hydrochloride (USAN)",Remydrial,AF-21,AF21,T3996,"Dapiprazole Hydrochloride"}

> <pdid>
PD010115

> <targets>
{¦Á1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6917787}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    8.6607   -0.5175    0.0000 H   0  3
    6.1607   -0.5175    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 N   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17171

> <plate>
PLATE 002

> <well>
P15

> <supplier_cmpd_name>
Oxymetazoline hydrochloride

> <ctcr_id>
343

> <supplier_cmpd_id>
T0252

> <smiles>
[H+].[Cl-].Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C

> <pd_targets>
{CYP3A4,CYP2D6,CYP1A2,ADRA1A,ADRA2A,ADRA2B,ADRA2C,ADRA1B,ADRA1D,LMNA,NISCH,TSHR,HTR1A,HTR7,HTR1B,HTR1D,CHRM1,HTR1E,DRD2,HTR2A,HTR2B,LEF,SLC22A1,KMT2A,MEN1,HTR2C,PMP22,BLM,NPSR1,IMPA1,HTR6,CHRM4,CHRM5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein","Cytochrome P450","Family A G protein-coupled receptor",Protease
,"Electrochemical transporter",Reader,Hydrolase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A G
PCR)","Metallo protease","SLC superfamily of solute carriers",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Glycohormone recepto
r","Metallo protease MAE clan","SLC22 family of organic cation and anion transporters","Short peptide receptor (family A GPCR)","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Adren
ergic receptor","Serotonin receptor","Acetylcholine receptor","Dopamine receptor","Metallo protease M34 family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Inositol phosphate turnover","CYP3 family","CYP2 family: drug metabolising subset"
,"CYP1 family",Adrenoceptors,"Glycoprotein hormone receptors","5-Hydroxytryptamine receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","SLC22 family of organic cation and anion tran
sporters","Neuropeptide S receptor","Inositol monophosphatase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle",Disease,"Transport of small molecules","Developmental Biology","DNA Repair","Metabolism of lipids","Biological oxidations","Signaling by GPCR",Mitotic,"I
nfectious disease","SLC-mediated transmembrane transport","Nervous system development","DNA Double-Strand Break Repair","Inositol phosphate metabolism","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Transport of bile salts and organic acids","meta
l ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of DHA-derived SPMs
","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and function of anthrax toxin
s","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Mi
totic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","HDR through Homologous Recombination (HRR)","Biosynthesis of maresin-like SPMs","CYP2E1
 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Serotonin rec
eptors","Muscarinic acetylcholine receptors","Dopamine receptors","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pa
iring and strand exchange"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTR1B,HTR1D,HTR2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS015896004,A816594,"Oxymetazoline hydrochloride","Oxymetazoline HCl",2315-02-8,2315028,Afrazine,Ocuclear,"Afrin hydrochloride","Oxymetazoline (hydrochloride)","Sch 9384","Vicks Sinex",UNII-K89MJ0S
5VY,UNIIK89MJ0S5VY,K89MJ0S5VY,MLS000038040,CHEBI:,T0252,S2495,1500453,Prestw-224,"OXYMETAZOLINE HYDROCHLORIDE"}

> <pdid>
PD009632

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"adrenergic agonist","nasal decongestant","Neuronal Signaling"}

> <pubchem_cids>
{51066582,66259,43834307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5998    1.4987    0.0000 C   0  0  1  0  0  0
   -3.8976    0.7465    0.0000 O   0  0
   -2.6028    2.9995    0.0000 C   0  0
   -3.9036    3.7481    0.0000 N   0  0
   -3.9066    5.2489    0.0000 C   0  0  1  0  0  0
   -5.2073    5.9976    0.0000 C   0  0
   -5.2103    7.4984    0.0000 C   0  0
   -6.5093    8.2486    0.0000 C   0  0
   -6.5092    9.7486    0.0000 C   0  0
   -5.2101   10.4985    0.0000 C   0  0
   -5.2070   11.9993    0.0000 O   0  0
   -3.9068   12.7474    0.0000 C   0  0
   -3.9111    9.7485    0.0000 C   0  0
   -3.9112    8.2485    0.0000 C   0  0
   -2.6088    6.0011    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 15  1  0
 13 23  1  1
  8 24  1  0
 24 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17172

> <plate>
PLATE 002

> <well>
P16

> <supplier_cmpd_name>
Formoterol

> <ctcr_id>
11132

> <supplier_cmpd_id>
T2580

> <smiles>
Oc1c(NC=O)cc([C@@H](O)CN[C@@H](Cc2ccc(OC)cc2)C)cc1

> <pd_targets>
{ADRB2,ADRB1,ADRB3,DRD2,DRD3,TSHR,CYP2C19,LEF,CYP2D6,CYP3A4,MAPK1,CYP1A2,RAB9A,NFKB1,HIF1A,CHRM1,HSD17B10,LMNA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450",Protease,Kinase,Hydrolase,Oxidoreductase,"S
mall molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Monoami
ne receptor","Glycohormone receptor","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family
 1A","Adrenergic receptor","Dopamine receptor","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1",
"Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)",Adrenoceptors,"Dopamine receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","C
YP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Acetylcholine receptors (muscarinic)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Immune System","Cellular responses to external stimuli","Cell Cycle","Infectious disease","Signaling by GPCR","Biological oxidations","Metabolism of lipids",
"Innate Immune System","Signaling by Rho GTPases","Cytokine Signaling in Immune system","Cellular responses to stress","Metabolism of amino acids and derivatives",Mitotic,"Leishmania infection","GPCR 
ligand binding","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Rho GTPas
e cycle","Signaling by Interleukins","Cellular response to hypoxia","Branched-chain amino acid catabolism","M Phase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","C
ytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","RHOBTB GTPase Cycle","Interleukin-1 famil
y signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Amine lig
and-binding receptors",Xenobiotics,"Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","Interleukin-1 signaling","Mitotic Anaphase","ADORA2B mediated anti-in
flammatory cytokines production","Dopamine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",
"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envel
ope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Arformoterol,formoterol,"(R,R)-Formoterol","(R,R)Formoterol",67346-49-0,67346490,(-)-Formoterol,()Formoterol,73573-87-2,73573872,Foradil,UNII-F91H02EBWT,UNIIF91H02EBWT,Atimos,"Arformoterol (INN)",efo
rmoterol,Oxis,CHEMBL1363,F91H02EBWT,CHEBI:408174,"Formoterolum (INN-Latin)","Formoterolum (INNLatin)","FORMOTEROL FUMARATE",Formoterolu,T2580,Formoterol}

> <pdid>
PD009607

> <targets>
{"¦Â2-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{3083544}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.4133   -1.1375    0.0000 H   0  3
    4.9133   -1.1375    0.0000 Cl  0  5
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7890   -1.5185    0.0000 C   0  0
   -9.0920   -0.7751    0.0000 N   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17173

> <plate>
PLATE 002

> <well>
P17

> <supplier_cmpd_name>
Piribedil

> <ctcr_id>
6165

> <supplier_cmpd_id>
T3278

> <smiles>
[H+].[Cl-].C1Oc2ccc(CN3CCN(CC3)c4ncccn4)cc2O1

> <pd_targets>
{LMNA,PMP22,CYP2C19,CHRM1,CYP2D6,CYP3A4,CYP1A2,DRD2,ADRA1A,HTR2B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTR1A,NFKB1,DRD3,DRD4,ADRA1B,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Reader,"Cytochrome P
450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 2D","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Dopamine receptor","Adrenergic
 receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","Dopamine receptors",Adren
oceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Metabolism,"Signal Transduction","Immune System",Mitotic,"Nervous system development","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine
 Signaling in Immune system","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-der
ived SPMs","Interleukin-1 family signaling","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresins","Interleukin-1 signaling","Nuclear Envelope (NE) Reassembly","CYP
2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Adrenoceptors,"Serotonin
 receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,ADRA2C,DRD2,DRD3,DRD4,HTR1A,HTR2B}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{RESTW98,"Piribedil hydrochloride",78213-63-5,78213635,"2-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)pyrimidine;hydrochloride","2(4(1,3benzodioxol5ylmethyl)piperazin1yl)pyrimidine;hydrochloride",SR
-01000076091,SR01000076091,"2-(4-Piperonyl-1-piperazinyl)pyrimidine hydrochloride","2(4Piperonyl1piperazinyl)pyrimidine hydrochloride","Pyrimidine, 2-(4-piperonyl-1-piperazinyl)-, hydrochloride","Pyri
midine, 2(4piperonyl1piperazinyl), hydrochloride",T3278,Prestw-980,Piribedil}

> <pdid>
PD000220

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3038520,50986659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 62  0  0  1  0            999 V2000
    9.0866   -5.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0857   -8.2641    0.0000 N   0  0
   10.3861   -7.5164    0.0000 H   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3817  -10.5181    0.0000 C   0  0
   10.3796  -12.0189    0.0000 C   0  0
   11.6777  -12.7720    0.0000 N   0  0
   11.6778  -14.2720    0.0000 C   0  0
   12.9768  -15.0221    0.0000 C   0  0
   14.2758  -14.2722    0.0000 C   0  0
   15.5771  -15.0200    0.0000 O   0  0
   16.8758  -14.2678    0.0000 C   0  0
   18.1771  -15.0156    0.0000 N   0  0
   19.4758  -14.2634    0.0000 C   0  0
   20.7775  -15.0089    0.0000 C   0  0
   20.7826  -16.5096    0.0000 C   0  0
   19.4874  -17.2662    0.0000 C   0  0
   19.4949  -18.7662    0.0000 C   0  0
   20.7976  -19.5097    0.0000 C   0  0
   22.0929  -18.7532    0.0000 C   0  0
   22.0854  -17.2532    0.0000 C   0  0
   22.0739  -14.2544    0.0000 C   0  0
   22.0688  -12.7544    0.0000 C   0  0
   20.7672  -12.0089    0.0000 C   0  0
   19.4708  -12.7633    0.0000 C   0  0
   18.1796  -16.5156    0.0000 H   0  0
   16.8733  -12.7678    0.0000 O   0  0
   14.2759  -12.7722    0.0000 C   0  0
   12.9769  -12.0221    0.0000 C   0  0
    7.7832  -10.5126    0.0000 O   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 O   0  0
    3.8934   -9.7640    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 H   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1937   -3.0093    0.0000 H   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 17 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 16  1  0
 15 28  1  0
 14 29  2  0
 12 30  1  0
 30 31  1  0
 31  9  1  0
  6 32  2  0
  3 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  2  0
 44 51  1  0
 51 48  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 54 55  2  3
 55 43  1  0
 39 56  1  0
 37 57  2  3
 57  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17174

> <plate>
PLATE 002

> <well>
P18

> <supplier_cmpd_name>
Batefenterol

> <ctcr_id>
12062

> <supplier_cmpd_id>
T7079

> <smiles>
ClC1=C(N([H])C(CCN2CCC(OC(N(C3=C(C4=CC=CC=C4)C=CC=C3)[H])=O)CC2)=O)C=C(OC)C(CN(C[C@H](O)C5=C(C=CC(N6[H])=O)C6=C(O)C=C5)[H])=C1

> <pd_targets>
{ADRB2,CHRM3,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Batefenterol,743461-65-6,743461656,UNII-1IAT42T80T,UNII1IAT42T80T,TD-5959,TD5959,GSK961081A,GSK961081,1IAT42T80T,"743461-65-6 (free base)","743461656 (free base)","Batefenterol (USAN:INN)","Batefente
rol (USAN)",SCHEMBL384465,CHEMBL3039518,"GSK-961081;  Batefenterol","GSK961081;  Batefenterol",EX-A2812,EXA2812,GSK-961081A,BDBM500844,T7079}

> <pdid>
PD058591

> <targets>
{¦Â2-adrenoceptor,Adrenergic Receptor,mAChR}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10372836}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 53  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   25.8705   -8.2644    0.0000 C   0  0
   24.5730   -7.5117    0.0000 C   0  0
   23.2727   -8.2595    0.0000 C   0  0
   24.5751   -6.0109    0.0000 N   0  0
   23.2769   -5.2578    0.0000 C   0  0
   23.2791   -3.7570    0.0000 C   0  0
   24.5794   -3.0093    0.0000 O   0  0
   21.9809   -3.0039    0.0000 C   0  0
   21.9830   -1.5031    0.0000 O   0  0
   20.6848   -0.7500    0.0000 C   0  0
   20.6848    0.7500    0.0000 C   0  0
   19.3857    1.5000    0.0000 C   0  0
   18.0867    0.7500    0.0000 C   0  0
   16.7854    1.4977    0.0000 C   0  0
   15.4867    0.7455    0.0000 O   0  0
   14.1854    1.4932    0.0000 C   0  0
   12.8867    0.7409    0.0000 C   0  0
   11.5854    1.4887    0.0000 O   0  0
   10.2868    0.7364    0.0000 C   0  0
    8.9862    1.4837    0.0000 C   0  0
   10.2894   -0.7636    0.0000 C   0  0
   18.0867   -0.7500    0.0000 C   0  0
   19.3858   -1.5000    0.0000 C   0  0
   29.6712   -1.5074    0.0000 O   0  0
   29.6712   -3.0074    0.0000 C   0  0
   28.3719   -3.7570    0.0000 O   0  0
   30.9712   -3.7574    0.0000 C   0  0
   32.2712   -3.0074    0.0000 C   0  0
   33.5712   -3.7574    0.0000 C   0  0
   33.5712   -5.2574    0.0000 O   0  0
   34.8705   -3.0078    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 36 45  1  0
 45 46  2  0
 46 33  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17175

> <plate>
PLATE 002

> <well>
P19

> <supplier_cmpd_name>
(±)-Bisoprolol hemifumarate

> <ctcr_id>
1903

> <supplier_cmpd_id>
T0143

> <smiles>
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc2ccc(COCCOC(C)C)cc2.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bisoprolol fumarate",CHEBI:3128,104344-23-2,104344232,"Bisoprolol hemifumarate","Bisoprolol hemifumarate salt",Zebeta,Fondril,Maintate,Monocor,Concor,Emcor,Soprol,"(+/-)-Bisoprolol hemifumarate","(+
/)Bisoprolol hemifumarate",NCGC00094255-01,NCGC0009425501,"(+/-)-Bisoprolol (hemifumarate","(+/)Bisoprolol (hemifumarate",T0143,Prestw-330,"(±)-Bisoprolol hemifumarate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{25137873,6850796,5281064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
   13.3506   -0.2280    0.0000 C   0  0
   12.5979    1.0695    0.0000 C   0  0
   11.0971    1.0674    0.0000 C   0  0
   10.3516   -0.2343    0.0000 C   0  0
    8.8516   -0.2395    0.0000 C   0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    8.0971    1.0569    0.0000 C   0  0
    8.8426    2.3586    0.0000 C   0  0
   10.3426    2.3638    0.0000 C   0  0
   11.0858    3.6677    0.0000 C   0  0
   10.3294    4.9630    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   17.1510    2.4817    0.0000 O   0  0
   17.1510    0.9817    0.0000 C   0  0
   15.8517    0.2321    0.0000 O   0  0
   18.4510    0.2317    0.0000 C   0  0
   19.7510    0.9817    0.0000 C   0  0
   19.7524    2.4825    0.0000 C   0  0
   18.4538    3.2333    0.0000 O   0  0
   21.0517    3.2321    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28 29  1  0
 29 18  1  0
 29 23  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17176

> <plate>
PLATE 002

> <well>
P20

> <supplier_cmpd_name>
Indacaterol maleate

> <ctcr_id>
7388

> <supplier_cmpd_id>
T1239

> <smiles>
CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c3ccc(O)c4NC(=O)C=Cc34.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{753498-25-8,"Arcapta Neohaler","Indacaterol (maleate)",UNII-2JEC1ITX7R,Onbrez,2JEC1ITX7R,QAB149-AFA,QAB-149-AFA,CHEBI:68573,"753498-25-8 (malate)","Indacaterol maleate (USAN)","QAB 149AFA","Oslif Bre
ezhaler","Onbrez Breezhaler","Hirobriz Breezhaler","QAB-149 maleate","Arcapta neohaler (TN)","Onbrez Inhalation Capsules","Indacaterol Maleic Acid Salt",SCHEMBL523627,CHEMBL1789842,"Indacaterol maleat
e (JAN/USAN)",HMS3885O07,C24H28N2O3.C4H4O4,2474AH,HY-14299A,MFCD20526769,CCG-269764,AC-30121,AK163936,AS-10152,AB0073003,I0927,S3083,D09319,Q-4501,Q27137018,"Indacaterol Maleate"}

> <pdid>

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9827599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 29  0  0  1  0            999 V2000
    7.7003   -6.7493    0.0000 Cl  0  0
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0  2  0  0  0
   -1.3132   -8.2519    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2138  -10.4991    0.0000 C   0  0
   -5.2139  -11.9991    0.0000 C   0  0
   -3.9148  -12.7491    0.0000 C   0  0
   -3.9118  -14.2499    0.0000 O   0  0
   -2.6117  -14.9981    0.0000 C   0  0
   -2.6158  -11.9991    0.0000 C   0  0
   -2.6157  -10.4991    0.0000 C   0  0
   -6.5136  -12.7494    0.0000 S   0  0
   -7.8131  -12.0002    0.0000 O   0  0
   -6.5132  -14.2494    0.0000 O   0  0
   -7.8123  -13.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 20 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17177

> <plate>
PLATE 002

> <well>
P21

> <supplier_cmpd_name>
Tamsulosin hydrochloride

> <ctcr_id>
10958

> <supplier_cmpd_id>
T0210

> <smiles>
Cl.CCOc1ccccc1OCCN[C@H](C)Cc1cc(c(OC)cc1)S(=O)(=O)N

> <pd_targets>
{HTR7,ADRA1A,ADRA1B,DRD2,ADRA1D,ADRA2B,ADRA2C,HTR1A,DRD3,ADRA2A,HTR1B,HTR1D,HTR1F}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Dopamine receptors","Seroto
nin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"TAMSULOSIN HYDROCHLORIDE",106463-17-6,106463176,Flomax,Omnic,Pradif,"Tamsulosin HCl",Urolosin,Secotex,Josir,Alna,Omic,Omix,Harnal,"Amsulosin hydrochloride",LY253351,"Tamsulosin (hydrochloride)",YM61
7,"YM 617",UNII-11SV1951MR,UNII11SV1951MR,R-(-)-YM-126,R()YM126,T0210,"Tamsulosin hydrochloride"}

> <pdid>
PD010069

> <targets>
{"¦Á1A-adrenergic receptor","¦Á1B-adrenergic receptor","¦Á1D-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5362376}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 N   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3093    9.7517    0.0000 C   0  0
   -0.0128   10.5060    0.0000 O   0  0
   -2.6114   10.4982    0.0000 C   0  0
   -2.6190   11.9982    0.0000 C   0  0
   -3.9218   12.7416    0.0000 O   0  0
   -5.2171   11.9850    0.0000 C   0  0
   -6.5199   12.7285    0.0000 C   0  0
   -7.8151   11.9719    0.0000 C   0  0
   -7.8075   10.4719    0.0000 C   0  0
   -6.5047    9.7285    0.0000 C   0  0
   -5.2095   10.4851    0.0000 C   0  0
   -3.9067    9.7416    0.0000 O   0  0
    7.6990    5.9961    0.0000 C   0  0
    7.6990    4.4961    0.0000 S   0  0
    7.6990    2.9961    0.0000 O   0  0
    6.3997    3.7465    0.0000 O   0  0
    8.9983    3.7465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17178

> <plate>
PLATE 002

> <well>
P22

> <supplier_cmpd_name>
Doxazosin mesylate

> <ctcr_id>
3185

> <supplier_cmpd_id>
T0101

> <smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4.C[S](O)(=O)=O

> <pd_targets>
{GLA,GAA,MAPT,KMT2A,MEN1,ALDH1A1,HPGD,LMNA,KDM4E,FTL,POLB,PMP22,RORC,FFP,BLM,GMNN,NS1,HLA-A,ADRA1D,ADRA1A,ADRA1B,KCNH2,ADRA2C,HTR4,ADRA2A,MMP1,ABCC4,ABCB11,ADRB2,HTR2B,SLC6A4,MTOR,HTR2C,SLC6A3,KCNH6,K
CNH7}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor","Surface antigen","Membrane receptor","Ion channel",Transporter,Hydrolase
,Reader,Oxidoreductase,Eraser,"Nuclear receptor",Transferase,"Family A G protein-coupled receptor","Voltage-gated ion channel",Protease,"Primary active transporter","Electrochemical transporter",Kinas
e,Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Potassium channels","Metallo protease","ATP-binding cassette","SLC superfamily of s
olute carriers","Protein Kinase","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Voltage-gated potassium channel","Metallo protease MAM clan","ABCC sub
family","ABCB subfamily","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Serotonin receptor",
"Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","Voltage-gated ion c
hannels","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Prostaglandin synthases","1.14.11.- Histone demethylases","
1F. Retinoic acid-related orphans",Adrenoceptors,"Potassium channels","5-Hydroxytryptamine receptors","MA: Metallo (M) Peptidases","ABCC subfamily","ABCB subfamily","SLC6 neurotransmitter transporter 
family",Atypical,"2.1.1.43 Histone methyltransferases (HMTs)","Voltage-gated potassium channels","M10: Matrix metallopeptidase","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Cell Cycle","Vesicle-mediated transport","DNA Repair","Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Muscle con
traction",Hemostasis,"Metabolism of lipids","Diseases of metabolism","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"Membrane Trafficking","Base Excision Repair","Nervous syst
em development","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Adaptive Immune System","Signaling by GPCR","Cardiac conduction","Infectious disease","Cytokine Signaling in Immune 
system","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Neurotransmitter receptors and post
synaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","trans-Golgi Network Vesicle Budding","Resolution of Abas
ic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Class I MHC med
iated antigen processing & presentation","GPCR ligand binding","Phase 3 - rapid repolarisation","Leishmania infection","Signaling by Interleukins","Response to elevated platelet cytosolic Ca2+","Metab
olism of steroids","Neurotransmitter clearance","SLC transporter disorders","Glycosphingolipid metabolism","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","Ethanol o
xidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Tran
scriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Antigen processing-Cross presentation","Class A/1 (Rhodopsin-like rece
ptors)","Leishmania parasite growth and survival","Interleukin-4 and Interleukin-13 signaling","Platelet degranulation","Bile acid and bile salt metabolism","Serotonin clearance from the synaptic clef
t","Transcriptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Transcriptional regulation by RUNX1","Glycogen storage disease type II (GAA)","Post NMDA rece
ptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homol
ogous Recombination (HRR)","Activation of the pre-replicative complex","Endosomal/Vacuolar pathway","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection
","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of AMPK downstream of NMDAR
s","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7
alpha-hydroxycholesterol","Serotonin receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{CHEBI:4709,EU-0100474,EU0100474,"EU 0100474",FT-0625592,FT0625592,"FT 0625592",SW197099-3,SW1970993,"SW197099 3","Doxazosin mesylate",77883-43-3,77883433,"77883 43 3",Cardura,Carduran,Cardular,"Cardu
ra XL",Cardenalin,Dedralen,Progandol,Tensiobas,"Doxazosin (mesylate)","Doxazosin mesilate","UK 33274 mesylate",MLS000028455,Do,T0101,S1324,1505976,Prestw-858,"Doxazosin Mesylate","DOXAZOSIN MESYLATE"}

> <pdid>
PD003016

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling",antihypertensive}

> <pubchem_cids>
{25137856,45039113,62978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.4531   -0.8978    0.0000 Cl  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17179

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Idazoxan hydrochloride

> <ctcr_id>
22

> <supplier_cmpd_id>
T0115

> <smiles>
Cl.C1CN=C(N1)C2COc3ccccc3O2

> <pd_targets>
{MAPT,ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,NPSR1,LMNA,BLM,GMNN,PMP22,KDM4E,MAOA,MAOB,RORC,NISCH,ALDH1A1,MTOR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Other nuclear protein",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Eraser,Oxidored
uctase,"Nuclear receptor",Kinase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Monoamine re
ceptor","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Adrenergic receptor","Neuropeptide receptor
","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Nuclear hormone receptors","Catecholamine turnover","Kinases (EC 2.7.x.x)","Neuropeptide S receptor","1.14.11.- Histone 
demethylases","1F. Retinoic acid-related orphans",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Cell Cycle","DNA Repair","Developmental Biology","Gene expression (Transcription)",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Infectious dise
ase",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynaptic si
gnal transmission","Leishmania infection","M Phase","Homology Directed Repair","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcri
ption Pathway","Phase I - Functionalization of compounds","GPCR ligand binding","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Mitotic Metaphase and 
Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Transcriptional regulation by RUNX3","Amine Oxidase reactions","Class A/1 (Rhodopsin-like rec
eptors)","Ethanol oxidation","Transcriptional Regulation by TP53","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR th
rough Homologous Recombination (HRR)","Activation of the pre-replicative complex","RUNX3 Regulates Immune Response and Cell Migration","Biogenic amines are oxidatively deaminated to aldehydes by MAOA 
and MAOB","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reas
sembly","Homologous DNA Pairing and Strand Exchange",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DN
A pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA2A,PTGS2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"IDAZOXAN HYDROCHLORIDE",79944-56-2,79944562,"Idazoxan HCl","Idazoxan (hydrochloride)","RX 781094",MLS000069708,"RX 781094 (hydrochloride)",SMR000058458,"79944-56-2 (HCl)","79944562 (HCl)","2-(1,4-BE
NZODIOXAN-2-YL)-2-IMIDAZOLINE HYDROCHLORIDE","2(1,4BENZODIOXAN2YL)2IMIDAZOLINE HYDROCHLORIDE",SR-010000002,SR010000002,T0115,Prestw-926,"Idazoxan hydrochloride"}

> <pdid>
PD013324

> <targets>
{Adrenergic Receptor,Imidazoline Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{154494,657281}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  CHG  2   8   1   9  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17180

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Minoxidil

> <ctcr_id>
2865

> <supplier_cmpd_id>
T0451

> <smiles>
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2

> <pd_targets>
{TSHR,CYP1A2,LEF,FFP,KCNJ8,KCNJ11,ABCC9,KCNJ1,PTGS1,ADRA1A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450",Protease,Transferase,"Voltage-gated ion channel",Oxidoreductase,"Peptide receptor (family A GPCR)","Cy
tochrome P450 family 1","Metallo protease","Potassium channels","Small molecule receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 family 1A","Metallo protease MAE clan","Inwardly rect
ifying potassium channel","Monoamine receptor","Cytochrome P450 1A1","Metallo protease M34 family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","Glycoprotein hormone receptors","CYP1 family","Potassium channels"
,Cyclooxygenase,Adrenoceptors,"Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Signal Transduction","Infectious disease","Biological oxidations","Potassium Channels","Disorders of transmembrane transporters","Metabolism of lipids","Signalin
g by GPCR","Leishmania infection","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Inwardly rectifying K+ channels","ABC transporter disorders","Fatty acid metaboli
sm","GPCR ligand binding","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","ATP sensitive Potassium channels","Defective
 ABCC8 can cause hypo- and hyper-glycemias","Potassium transport channels","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasit
e infection",Xenobiotics,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2",Adrenoceptors}

> <broad_targets>
{ABCC9,KCNJ1,KCNJ10,KCNJ11,KCNJ8,PTGS1}

> <broad_moa>
{"KATP activator","Kir6 channel (KATP) activator",vasodilator}

> <synonyms>
{minoxidil,38304-91-5,Rogaine,Loniten,Regaine,Minoximen,Theroxidil,Lonolox,U-10858,"6-(1-Piperidinyl)-2,4-pyrimidinediamine 3-oxide","2,4-Pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide",C9H15N5O,3-hyd
roxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine,CHEBI:6942,"6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide",Tricoxidil,"6-Amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidinopyrimidine",Alopexil,Alostil,
MFCD00063409,Minodyl,MLS000028566,Normoxidil,CHEMBL1372483,"6-(1-piperidinyl)-2,4-pyrimidinediamine-3-oxide","Minossidile (Italian)","Minoxidilum (INN-Latin)",NCGC00015673-08,Minoxidilum,SMR000058963,
CAS-38304-91-5,Apo-Gain,DSSTox_CID_20685,DSSTox_RID_79541,"6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide",DSSTox_GSID_40685,RiUP,"2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate",Neoxidil,"Avac
or and Mintop","2,6-diamino-4-piperidylpyrimidin-1-ol",SMR000326812,"Loniten (TN)","Rogaine (TN)","Riup (TN)","2,4-Diamino-6-piperidinopyrimidine 3-oxide",SR-01000075331,SR-05000001479,"3-oxido-6-pipe
ridin-1-ylpyrimidin-3-ium-2,4-diamine","U-10,858",Kopdil,"Regaine For Men","Minoxidil,(S)","Regaine For Women",UNII-5965120SH1,Prestwick_521,3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine,TM-160,"
Men''''s Rogaine","Women''''s rogaine",6-amino-2-imino-4-(piperidin-1-yl)pyrimidin-1(2H)-ol,"Rogaine Extra Strength",pyrimidin-1(2H)-ol,Spectrum_000969,Tocris-0583,"Minoxidil Extra Strength",regid8555
72,Opera_ID_1150,Prestwick0_000020,Prestwick1_000020,Prestwick2_000020,Prestwick3_000020,Spectrum2_001053,Spectrum3_000509,Spectrum4_000063,Spectrum5_001299,Lopac-M-4145,M1389,CHEMBL802,"M 4145","Mino
xidil (JAN/USP/INN)",CBiol_001798,Lopac0_000786,SCHEMBL29698,BSPBio_000059,BSPBio_001385,BSPBio_002037,KBioGR_000105,KBioGR_000585,KBioSS_000105,KBioSS_001449,MLS000859953,MLS001077294,DivK1c_000160,S
CHEMBL232565,SPECTRUM1500415,SPBio_001006,SPBio_001980,BPBio1_000065,CHEMBL609587,GTPL4254,"Minoxidil, >=99 (TLC)",SGCUT00112,ZINC1735,DTXSID9040685,BCBcMAP01_000193,BDBM81463,CHEBI:92128,HMS500H22,KB
io1_000160,KBio2_000105,KBio2_001449,KBio2_002673,KBio2_004017,KBio2_005241,KBio2_006585,KBio3_000209,KBio3_000210,KBio3_001537,NINDS_000160,BCPP000162,Bio1_000084,Bio1_000573,Bio1_001062,Bio2_000105,
Bio2_000585,HMS1361F07,HMS1568C21,HMS1791F07,HMS1920P03,HMS1989F07,HMS2089L08,HMS2091F20,HMS2095C21,HMS2233E04,HMS2235N21,HMS3259P21,HMS3262M14,HMS3266O06,HMS3371E15,HMS3372M19,HMS3402F07,HMS3411G16,H
MS3675G16,HMS3712C21,Pharmakon1600-01500415,ACT04612,BCP01409,CAS_4201,HY-B0112,NSC_4201,to_000070,ZINC6507066,Tox21_110193,Tox21_500786,3853AH,BDBM50237593,CCG-40112,NSC757106,s1383,SBB056986,STL4532
11,AKOS015920078,AKOS016339636,Tox21_110193_1,6-amino-2-imino-4-(piperidin-1-yl),AC-5271,BCP9000929,CCG-220020,CS-1867,DB00350,GS-3605,KS-5164,LP00786,NC00686,NSC-757106,SDCCGSBI-0050764.P005,IDI1_000
160,IDI1_033855,SMP1_000192,NCGC00015673-01,NCGC00015673-02,NCGC00015673-03,NCGC00015673-04,NCGC00015673-05,NCGC00015673-06,NCGC00015673-07,NCGC00015673-09,NCGC00015673-10,NCGC00015673-11,NCGC00015673
-13,NCGC00015673-20,NCGC00018278-01,NCGC00018278-02,NCGC00018278-03,NCGC00018278-04,NCGC00024666-01,NCGC00024666-02,NCGC00024666-03,NCGC00024666-04,NCGC00024666-05,NCGC00024666-06,NCGC00024666-07,NCGC
00024666-08,NCGC00179672-01,NCGC00261471-01,H766,SBI-0050764.P004,AB0013244,AB0093459,"2,6-Diamino-4-piperidinopyrimidine 1-Oxide",5965120SH1,AB00513797,EU-0100786,FT-0620793,ST50993884,D00418,J10235,
M-7481,U10858,"6-(1-Piperidinyl)-2,4-pyrimidinediamine3-oxide",AB00052047-08,AB00052047_09,AB00052047_10,AB00513797-02,NC1=CC(=N/C(/N1O)=N/(H))N1CCCCC1,102666-EP2272841A1,102666-EP2281816A1,102666-EP2
301936A1,304M915,A824098,Q424165,"2,4-diamino-6-(1-piperidinyl)-pyrimidine-3-oxide",Q-201408,SR-01000075331-1,SR-01000075331-3,SR-01000075331-5,SR-05000001479-1,SR-05000001479-2,3-hydroxy-2-imino-6-(1
-piperidinyl)-4-pyrimidinamine,BRD-K06902185-001-05-2,BRD-K06902185-001-10-2,BRD-K14888893-001-02-3,"Minoxidil, British Pharmacopoeia (BP) Reference Standard",Z1541638524,"Minoxidil, European Pharmaco
poeia (EP) Reference Standard",2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine,"6-amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidino-pyrimidine","Minoxidil, United States Pharmacopeia (USP) 
Reference Standard","6-amino-2-imino-4-(piperidin-1-yl)-1,2-dihydropyrimidin-1-ol",1500415,MINOXIDIL}

> <pdid>
PD002726

> <targets>
{}

> <classes>
{antihypertensive,"antialopecia agent"}

> <pubchem_cids>
{4201}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
   10.1943   -1.5085    0.0000 H   0  3
    7.6943   -1.5085    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23  9  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17181

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Esmolol hydrochloride

> <ctcr_id>
2228

> <supplier_cmpd_id>
T1503

> <smiles>
[H+].[Cl-].COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1

> <pd_targets>
{ADRB2,ADRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADRB1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{CHEBI:4857,"(+-)-esmolol hydrochloride","(+)esmolol hydrochloride","methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride","methyl p(2hydroxy3(isopropylamino)propoxy)hydrocinnama
te hydrochloride",AKOS026750127,"Esmolol hydrochloride",81161-17-3,81161173,"Esmolol HCL",Brevibloc,"Esmolol (hydrochloride)",ASL-8052,ASL8052,(R)-E,(R)E,T1503,SAM001246533,Prestw-1137,CPD000469141}

> <pdid>
PD010181

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46878362,57515992,104769}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 48  0  0  0  0            999 V2000
    6.4575    4.6122    0.0000 C   0  0
    7.9562    4.5486    0.0000 C   0  0
    5.7948    5.4378    0.0000 C   0  0
    4.0518    2.1616    0.0000 C   0  0
    4.6263    2.1923    0.0000 C   0  0
    5.9080    4.0554    0.0000 C   0  0
    7.0657    3.6021    0.0000 C   0  0
    5.9172    3.0960    0.0000 C   0  0
    6.1312    3.6329    0.0000 C   0  0
    7.0481    4.2623    0.0000 O   0  0
    4.9352    3.1028    0.0000 O   0  0
    4.4493    3.4069    0.0000 C   0  0
    3.9822    4.8332    0.0000 O   0  0
    2.5137    5.1427    0.0000 C   0  0
    1.5122    4.0260    0.0000 O   0  0
    2.0466    6.5690    0.0000 C   0  0
    3.0453    7.6882    0.0000 C   0  0
    2.5756    9.1127    0.0000 C   0  0
    1.1070    9.4182    0.0000 C   0  0
    0.1082    8.2991    0.0000 C   0  0
    0.5779    6.8746    0.0000 C   0  0
    6.8174    5.0883    0.0000 O   0  0
    7.9655    6.0549    0.0000 C   0  0
    7.7162    7.5336    0.0000 C   0  0
    8.8724    8.4891    0.0000 C   0  0
   10.2781    7.9655    0.0000 C   0  0
   10.5275    6.4864    0.0000 C   0  0
    9.3712    5.5309    0.0000 O   0  0
   11.9328    5.9596    0.0000 C   0  0
   12.1803    4.4794    0.0000 O   0  0
   13.5856    3.9526    0.0000 C   0  0
   14.7435    4.9061    0.0000 O   0  0
   13.8330    2.4723    0.0000 C   0  0
   15.2369    1.9438    0.0000 C   0  0
   15.4811    0.4638    0.0000 C   0  0
   14.3216   -0.4877    0.0000 C   0  0
   12.9177    0.0407    0.0000 C   0  0
   12.6735    1.5207    0.0000 C   0  0
   11.0489    8.6026    0.0000 O   0  0
    8.6230    9.9682    0.0000 O   0  0
    6.3105    8.0571    0.0000 O   0  0
    3.0565    2.2591    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9 11  1  0
 11  4  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 33  1  0
 26 39  1  0
 25 40  1  0
 24 41  1  0
  4 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17182

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
Benzoylpaeoniflorin

> <ctcr_id>
12063

> <supplier_cmpd_id>
T6S1652

> <smiles>
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Benzoylpaeoniflorin,38642-49-8,38642498,HY-N0852,HYN0852,CS-3644,CS3644,T6S1652}

> <pdid>
PD063520

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{73157327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 44  0  0  1  0            999 V2000
   29.4983   -1.1221    0.0000 Cl  0  0
   26.9983   -1.1221    0.0000 Cl  0  0
   24.4983   -1.1221    0.0000 O   0  0
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1983    1.5058    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   21.9976   -1.4883    0.0000 C   0  0
   20.6970   -0.7409    0.0000 C   0  0
   20.6944    0.7591    0.0000 C   0  0
   19.3984   -1.4932    0.0000 N   0  0
   18.0971   -0.7455    0.0000 C   0  0  2  0  0  0
   18.0975    0.7554    0.0000 C   0  0
   19.3963    1.5058    0.0000 C   0  0
   16.7984   -1.4977    0.0000 C   0  0  1  0  0  0
   16.8010   -2.9977    0.0000 O   0  0
   15.4971   -0.7500    0.0000 C   0  0
   15.4971    0.7500    0.0000 C   0  0
   14.1980    1.5000    0.0000 C   0  0
   12.8990    0.7500    0.0000 C   0  0
   11.6000    1.5000    0.0000 O   0  0
   12.8990   -0.7500    0.0000 C   0  0
   11.6000   -1.5000    0.0000 N   0  0
   11.6000   -3.0000    0.0000 C   0  0
   10.3009   -3.7500    0.0000 O   0  0
   12.8990   -3.7500    0.0000 C   0  0
   14.1981   -3.0000    0.0000 C   0  0
   14.1980   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 13  1  0
 24 18  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 39  2  0
 45 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17183

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
Procaterol hydrochloride

> <ctcr_id>
11301

> <supplier_cmpd_id>
T4548

> <smiles>
Cl.Cl.O.CC(C)N[C@H](CC)[C@@H](O)c1ccc(O)c2NC(=O)C=Cc12.CC(C)N[C@H](CC)[C@@H](O)c2ccc(O)c1NC(=O)C=Cc12

> <pd_targets>
{CYP2D6,CYP2C19,FFP,CYP2C9,CYP1A2,KMT2A,MEN1,KDM4E,TSHR,ADRB2,DRD2,LMNA,GAA,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other nuclear protein","Transcription factor","Cytochrome P450",Transferase,Reader,Eraser,"Family A G protein-coupled receptor",Hydrolase,"Cytochrom
e P450 family 2","Cytochrome P450 family 1",Bromodomain,"Lysine demethylase","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 f
amily 2C","Cytochrome P450 family 1A","Jumonji domain-containing","Glycohormone receptor","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 1A1",
"Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","3.2.1.- Glycosidases","CYP2 family: drug metabolising subset","CYP1 family","1.14.11.- Histone demethy
lases","Glycoprotein hormone receptors",Adrenoceptors,"Dopamine receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Cellular responses to external stimuli","Biological oxidations","Infectious disease","Signaling by GPCR",Mitotic,"Diseases of metabolism","Cellu
lar responses to stress","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","M Phase","Diseases of carbohydrate metabolism","Cellular response to hypoxia","Cytochr
ome P450 - arranged by substrate type","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Nucl
ear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{81262-93-3,81262933,"Meptin (TN)",DTXSID801001885,"Procaterol hydrochloride hydrate (JP17)",D05366,A840079,Q27269458,"UNII-8404I5HKFJ component RZKAQAPBCFPJTK-GOPHCVLGSA-N","UNII8404I5HKFJ component 
RZKAQAPBCFPJTKGOPHCVLGSAN",T4548,"Procaterol hydrochloride"}

> <pdid>
PD009529

> <targets>
{"¦Â2-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{23724982}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 S   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17184

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
Suprofen

> <ctcr_id>
171

> <supplier_cmpd_id>
T6687

> <smiles>
CC(C(O)=O)c1ccc(cc1)C(=O)c2sccc2

> <pd_targets>
{CYP2C9,AMPC,PTGS2,RXFP1,KDM4E,ALDH1A1,PTGS1,IMPA1,HPGD,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other nuclear protein","Cytochrome P450",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Eraser,Protease,"Cytochrome P450 family 2","
Peptide receptor (family A GPCR)","Lysine demethylase","Metallo protease","Cytochrome P450 family 2C","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Metallo protease MAE 
clan","Cytochrome P450 2C9","Relaxin receptor","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","CYP2 family: drug metabolising subset",Cyclooxygen
ase,"Relaxin family peptide receptors","1.14.11.- Histone demethylases","Inositol monophosphatase","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Inositol phosphate metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of
 specialized proresolving mediators (SPMs)","Leishmania infection","Fatty acid metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Uptake and actions of bacterial toxins","Cytochrome
 P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","M
itotic Metaphase and Anaphase","Uptake and function of anthrax toxins",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of Pros
taglandins (PG) and Thromboxanes (TX)","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{suprofen,40828-46-4,40828464,Profenal,Sutoprofen,Maldocil,Suprol,Masterfen,"p-2-Thenoylhydratropic acid","p2Thenoylhydratropic acid",Suprofenum,Suprofene,Suprocil,"Suprofene (INN-French)","Suprofene 
(INNFrench)","Suprofenum (INN-Latin)","Suprofenum (INNLatin)",4-(2-Thenoyl)hydratropsaeure,4(2Thenoyl)hydratropsaeure,Topalgic,2-(4-(thiophene-2-carbonyl)phen,2(4(thiophene2carbonyl)phen,T6687,S1761,1
501161,Prestw-816,Suprofen,Suprofen,SUPROFEN}

> <pdid>
PD009675

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{5359}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -0.0044    6.0031    0.0000 C   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -2.6061    7.5002    0.0000 C   0  0
   -3.9069    8.2488    0.0000 C   0  0
   -3.9100    9.7496    0.0000 N   0  0
   -5.2108   10.4981    0.0000 C   0  0
   -6.5086    9.7459    0.0000 O   0  0
   -5.2139   11.9989    0.0000 C   0  0
   -6.4275   12.8588    0.0000 C   0  0
   -5.9640   14.2853    0.0000 C   0  0
   -4.4640   14.2854    0.0000 C   0  0
   -4.0004   12.8588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17185

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Alfuzosin hydrochloride

> <ctcr_id>
5108

> <supplier_cmpd_id>
T0091

> <smiles>
COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3

> <pd_targets>
{ADRA1B,ADRA1A,HSD17B10,GLA,GAA,ADRA1D,KDM4E,ACHE,ALDH1A1,HPGD,KCNH2,SLC22A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Ion channel",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,Hydrolase,Eraser,"Voltage-gated ion channel","Electrochemical transpor
ter","Small molecule receptor (family A GPCR)","Lysine demethylase","Potassium channels","SLC superfamily of solute carriers","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium 
channel","SLC22 family of organic cation and anion transporters","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Acetylcholine turnover","Eicosanoid turnover","Voltage-gated ion chan
nels","SLC superfamily of solute carriers",Adrenoceptors,"1.14.11.- Histone demethylases","Prostaglandin synthases","Potassium channels","SLC22 family of organic cation and anion transporters","Voltag
e-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Muscle contraction","Transport of small molecules","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Diseases of metabo
lism","Biological oxidations","Cardiac conduction","SLC-mediated transmembrane transport","GPCR ligand binding","Branched-chain amino acid catabolism","Sphingolipid metabolism","Diseases of carbohydra
te metabolism","Phospholipid metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","Transport of bile salt
s and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","Glycogen storage diseases","Glycerophospholipid biosynthesis","Ethanol oxid
ation","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Glycogen storage disease type II (GAA)","Synthesis of PC","Biosynthesis of D-ser
ies resolvins","Organic cation transport",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{alfuzosin,81403-80-7,81403807,Alfuzosina,Alfuzosine,Alfuzosinum,Uroxatral,"SL 77499",ALFLUZOCIN,ALFLUZOSIN,CHEMBL709,CHEBI:51141,"Alfuzosine (French)","Alfuzosinum (Latin)",Alfusosine,"Alfuzosina (Sp
anish)","Alfuzosin (INN:BAN)","SL 77499-10","SL 7749910",Alfuzos,T0091,SAM001246638,1505263,"Alfuzosin hydrochloride",CPD000466340}

> <pdid>
PD003155

> <targets>
{}

> <classes>
{"alpha(1)-adrenergic blocker"}

> <pubchem_cids>
{2092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 O   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -1.2077   -4.4547    0.0000 C   0  0
   -0.5962   -5.8244    0.0000 C   0  0
   -3.5829   -5.5124    0.0000 C   0  0
   -5.0756   -5.3565    0.0000 C   0  0
   -5.6861   -3.9864    0.0000 O   0  0
   -5.9572   -6.5701    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 12 19  1  0
 19  8  2  0
 19 20  1  0
 20 21  1  0
 21  3  1  0
 21  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17186

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Etodolac

> <ctcr_id>
2853

> <supplier_cmpd_id>
T1002

> <smiles>
CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12

> <pd_targets>
{PTGS2,TGR,BLM,NFKB1,ALOX15,PMP22,ALDH1A1,CYP3A4,PTGS1,SLC22A6,RXRA,TSHR,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Transcription factor","Membrane receptor",Oxidoreductase,"Cytochrome P450","Electrochemical transporter","Nuclear receptor","Famil
y A G protein-coupled receptor","Cytochrome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cy
tochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 2 group B","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 3A4
","Nuclear hormone receptor subfamily 2 group B member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors",Cyclooxygenase,Lipoxygenases,"CYP
3 family","SLC22 family of organic cation and anion transporters","2B. Retinoid X receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Organic anion transporters (OATs)
"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Immune System","Developmental Biology","Transport of small molecules",Disease,"Metabolism of lipids","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","N
ervous system development","Biological oxidations","SLC-mediated transmembrane transport","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","S
ignaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Fatty acid metabolism","Transport of bile salts and organic acids
","metal ions and amine compounds","Metabolism of steroids","Leishmania infection","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Int
erleukin-1 family signaling","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","Leis
hmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Biosynthesis o
f maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Organic anion transport","Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infect
ion",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs"
,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand
 exchange"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{etodolac,41340-25-4,41340254,"Etodolic acid",Lodine,Ultradol,"Lodine XL",AY-24236,AY24236,Etodolaco,Etodolacum,"AY 24236","AY-24,236","AY24,236",Edolan,"1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)ind
ole-1-acetic acid","1,3,4,9Tetrahydro1,8diethylpyrano(3,4b)indole1acetic acid",1,8-Diethyl-1,8Diethyl1,3,4,9-tetrahydropyrano(3,9tetrahydropyrano(3,4-b)indole-1-acetic,4b)indole1acetic,SAM002589968,15
01005,S1328,Prestw-231,CPD000058443,ETODOLAC,"Etodolac (Lodine)",Etodolac}

> <pdid>
PD001509

> <targets>
{COX}

> <classes>
{"Neuronal Signaling",antiinflammatory}

> <pubchem_cids>
{3308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    6.2990    1.8942    0.0000 H   0  3
    3.7990    1.8942    0.0000 Cl  0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17187

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
Tetryzoline

> <ctcr_id>
2105

> <supplier_cmpd_id>
T0397

> <smiles>
[H+].[Cl-].C1CC(C2=NCCN2)c3ccccc3C1

> <pd_targets>
{AMPC,BLM,ADRA2A,ADRA2B,ADRA2C,ADRA1A,ADRA1B,ADRA1D,TAAR1,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Trace amine receptor","Cytochrome P450
","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Trace amine receptor",Adrenoceptors,Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"DNA Repair",Disease,"Signal Transduction","DNA Double-Strand Break Repair","Infectious disease","Signaling by GPCR","Homology Directed Repair","Leishmania infection","GPCR ligand binding","HDR throu
gh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Anti-
inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production",A
drenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate ty
pe",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Tetrahydrozoline hydrochloride",522-48-5,522485,"Tetrahydrozoline HCl","Tetryzoline hydrochloride",Tyzine,Visine,"Murine Plus",Vasopos,"Tyzanol hydrochloride","Tetrahydrozoline (hydrochloride)",MLS0
00069739,2-(1,2(1,2,3,4-Tetrahydr,4Tetrahydr,T0397,S4043,SAM002264650,1500567,Prestw-698,Tetryzoline,CPD000058219,"TETRAHYDROZOLINE HYDROCHLORIDE"}

> <pdid>
PD009236

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"adrenergic agonist","nasal decongestant","Neuronal Signaling"}

> <pubchem_cids>
{10648,657258,57506628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   16.7973   -1.8762    0.0000 C   0  0
   15.4982   -1.1262    0.0000 C   0  0
   15.4982    0.3738    0.0000 C   0  0
   16.7964    1.1269    0.0000 N   0  0
   16.7943    2.6277    0.0000 C   0  0
   15.4926    3.3733    0.0000 N   0  0
   15.4874    4.8733    0.0000 C   0  0
   16.7839    5.6278    0.0000 C   0  0
   18.0855    4.8823    0.0000 C   0  0
   18.0907    3.3823    0.0000 C   0  0
   19.3946    2.6391    0.0000 C   0  0
   19.4025    1.1391    0.0000 O   0  0
   20.6899    3.3955    0.0000 O   0  0
   14.1992    1.1238    0.0000 C   0  0
   12.9001    0.3738    0.0000 C   0  0
   12.9001   -1.1262    0.0000 C   0  0
   14.1992   -1.8762    0.0000 C   0  0
   14.1992   -3.3770    0.0000 C   0  0
   12.9006   -4.1279    0.0000 F   0  0
   15.4985   -4.1266    0.0000 F   0  0
   14.1999   -4.8770    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17188

> <plate>
PLATE 003

> <well>
A12

> <supplier_cmpd_name>
Flunixin meglumin

> <ctcr_id>
1863

> <supplier_cmpd_id>
T1209

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUNIXIN MEGLUMINE",42461-84-7,42461847,"Flunixin meglumin",Banamine,"Sch 14714 meglumine",Flumeglumine,Flunixin-S,FlunixinS,"Flunixin N-methylglucanine","Flunixin Nmethylglucanine","Flunixin (meglu
mine)",UNII-8Y3JK0JW3U,UNII8Y3JK0JW3U,8Y3JK0JW3U,CHEBI:76144,"Banamine (Veterinary)",SMR000875279,T1209,1505113}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{91885371,39212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   12.8833   -4.5076    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3826  -10.5149    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17189

> <plate>
PLATE 003

> <well>
A13

> <supplier_cmpd_name>
Nylidrin hydrochloride

> <ctcr_id>
1938

> <supplier_cmpd_id>
T0173

> <smiles>
Cl.CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2

> <pd_targets>
{NFO,ADRA1A,ADRA1B,ADRA1D,BLM,AMPC,LMNA,CACNA1I,IFNAR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Ion channel",Hydrolase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Voltage-gated c
alcium channel","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Catalytic receptors","Voltage-gated calcium channels","Cytokine receptor family","Interferon receptor family"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Developmental Biology","Immune System","DNA Double-Strand Break Repair",Mitotic,"Nervous system development","Cytokine Signaling in Immune system","Homology Directed Repair
","M Phase","Axon guidance","Interferon Signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","NCAM signaling for neurite out-growth
","Interferon alpha/beta signaling","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","NCAM1 interactions","Regulation of IFNA signaling","Homologous DNA Pairing and Strand Exchange","Nu
clear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{SCHEMBL15512520,AKOS026749811,Verina,Arlibide,Arlidin,Buphedrin,Dilatol,Vasiten,"Buphenin hydrochloride","Suprifen psb hydrochloride",Tocodilydrin,UNII-EC69E3PW7E,UNIIEC69E3PW7E,Bufedon,Dilydrin,Peni
tardon,Rolidrin,Rudilin,Tocodrin,EC69E3PW7E,N,T0173,1500445,"Nylidrin hydrochloride","NYLIDRIN HYDROCHLORIDE"}

> <pdid>
PD013338

> <targets>
{}

> <classes>
{"vasodilator (peripheral)"}

> <pubchem_cids>
{657392,13320,5702098}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.8010    2.9932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17190

> <plate>
PLATE 003

> <well>
A14

> <supplier_cmpd_name>
Nabumetone

> <ctcr_id>
4397

> <supplier_cmpd_id>
T1258

> <smiles>
COc1ccc2cc(CCC(C)=O)ccc2c1

> <pd_targets>
{SMN1,MAPT,RORC,CYP3A4,LMNA,RAB9A,NPC1,TP53,KDM4E,CYP1A2,SLC6A2,MAOA,PTGS2,PTGS1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Transcription factor",Enzyme,"Other nuclear protein",Transporter,Reader,"Nuclear receptor","Cytochrome P450",Hydrolase,Eraser,"Electrochemical transp
orter",Oxidoreductase,"Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","SLC superfamily of sol
ute carriers","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter fami
ly","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","SLC superfamily of solute carriers","Chromatin modifying enzymes","Catecholamine turnover","Eicosanoid turnover","1F. Ret
inoic acid-related orphans","CYP3 family","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CYP1 family","SLC6 neurotransmitter transporter family",Cyclooxygenase,"Monoamine 
transporter subfamily"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Metabolism of non-coding RNA","Transmissi
on across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Cell Cycle Checkpoint
s","Biological oxidations","Disorders of transmembrane transporters","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of
 specialized proresolving mediators (SPMs)","M Phase","Rho GTPase cycle","Plasma lipoprotein clearance","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","SLC transporter disord
ers","Fatty acid metabolism","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RHOBTB GT
Pase Cycle","LDL clearance","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","
Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase
","RHOBTB3 ATPase cycle","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3 SPMs","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{nabumetone,42924-53-8,42924538,Relafen,4-(6-methoxynaphthalen-2-yl)butan-2-one,4(6methoxynaphthalen2yl)butan2one,Arthaxan,Nabumetona,Relifex,nabumeton,Listran,Relifen,4-(6-Methoxy-2-naphthyl)-2-butan
one,4(6Methoxy2naphthyl)2butanone,Consolan,Balmox,"Nabumetonum (INN-Latin)","Nabumetonum (INNLatin)",Nabumetonum,Nabuser,4-(6-Methoxy-2-napht,4(6Methoxy2napht,T1258,SAM002564225,1503650,Prestw-909,Nab
umetone,CPD000058835,NABUMETONE}

> <pdid>
PD000963

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
    1.2982   -3.7531    0.0000 C   0  0  2  0  0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 N   0  0
    2.5922   -7.5078    0.0000 C   0  0
    3.8904   -8.2609    0.0000 C   0  0
    3.8882   -9.7617    0.0000 C   0  0
    5.1847  -10.5163    0.0000 C   0  0
    5.1795  -12.0163    0.0000 C   0  0
    3.8778  -12.7618    0.0000 C   0  0
    2.5814  -12.0073    0.0000 C   0  0
    2.5866  -10.5073    0.0000 C   0  0
    3.8696  -14.2626    0.0000 O   0  0
    2.5669  -15.0063    0.0000 C   0  0
    1.2918   -8.2556    0.0000 C   0  0
    1.2943   -6.7558    0.0000 C   0  0
    2.5986   -3.0053    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 16 26  1  0
 16 27  1  0
 13 28  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17191

> <plate>
PLATE 003

> <well>
A15

> <supplier_cmpd_name>
Olodaterol

> <ctcr_id>
11248

> <supplier_cmpd_id>
T3457

> <smiles>
O1CC(=O)Nc2c1c(cc(c2)O)[C@H](CNC(Cc1ccc(cc1)OC)(C)C)O

> <pd_targets>
{ADRB2,ADRB1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OLODATEROL,868049-49-4,868049494,"Olodaterol Free Base",BI-1744,BI1744,"BI 1744",UNII-VD2YSN1AFD,UNIIVD2YSN1AFD,VD2YSN1AFD,CHEBI:82700,"868049-49-4 (free base)","868049494 (free base)","Striverdi res
pimat (TN)",Striverdi,"BI-1744 CL","BI1744 CL","Olodaterol (USAN:INN)","BI 1744(Olodaterol;Striverdi Respimat)",T3457,Olodaterol}

> <pdid>
PD016253

> <targets>
{¦Â2-adrenoceptor}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{11504295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17192

> <plate>
PLATE 003

> <well>
A16

> <supplier_cmpd_name>
Niflumic acid

> <ctcr_id>
3764

> <supplier_cmpd_id>
T0693

> <smiles>
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,CYP2C9,KCNT2,TTR,PTGS2,NFKB1,LEF,GMNN,PKM,LMNA,TEAD4,GPR35,HIF1A,CYP3A4,CYP1A2,DHODH,PMP22,RORC,SOX18,UGT1A1,PTGS1,TRPC4,TRPA1,ANO1,CLCNKA,CLCNKB,KCNQ1,CLCN1,PLA2G1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reade
r,"Cytochrome P450",Protease,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,"Voltage-gated ion channel","Other ion channel",Hydrolase,Bromodomain,"Cytochrome P450 family 2","Meta
llo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Chloride ch
annel","Potassium channels","Cytochrome P450 family 2C","Metallo protease MAE clan","Carboxylic acid receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfami
ly 1 group F","Calcium-activated chloride channel","Voltage-gated potassium channel","Cytochrome P450 2C9","Metallo protease M34 family","Kynurenic acid receptor","Cytochrome P450 3A4","Cytochrome P45
0 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Receptors,"Cytochrome P450","Voltage-gated ion channels",Transthyretin,"Eicosanoid turnover","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","
1.-.-.- Oxidoreductases","Nuclear hormone receptors","UDP glucuronosyltransferases (UGT)","Other ion channels","Glycerophospholipid turnover","CYP2 family: drug metabolising subset","Potassium channel
s",Cyclooxygenase,"Orphan and other 7TM receptors","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Transient Receptor Potential channels","Chloride channels","Phospholipase A<sub>2</s
ub>","Calcium- and sodium-activated potassium channels","Class A Orphans","Calcium activated chloride channel","ClC family","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules"
,"Muscle contraction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Metabolism of carbohydrates","RNA Polymeras
e II Transcription","Cellular responses to stress","Metabolism of nucleotides","Nervous system development","Diseases of metabolism","Ion channel transport","Cardiac conduction","Phase I - Functionali
zation of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Mitotic G1 phase and
 G1/S transition","Glucose metabolism","M Phase","Generic Transcription Pathway","GPCR ligand binding","Cellular response to hypoxia","Nucleobase biosynthesis","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Metabolic disorders of biological oxidation enzymes","Fatty acid metabolism","Axon guidance","Stimuli-sensing channels","Phase 2 - plateau phase","Phospholipid metabolism","E
thanol oxidation","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax tox
ins","G1/S Transition",Glycolysis,"Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Biosynthesis of DHA-derived SPMs","Pyrimidine biosynthesis","Defective UGT1A1 causes hyperbilirubinemia","Arachidonic acid metabolism","Netrin-1 signaling","TRP channels","Glycerop
hospholipid biosynthesis",Xenobiotics,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","Activation of the pre-replicative complex","Mitotic Anaphase","RUNX3 regulates
 YAP1-mediated transcription","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Role of second messengers in net
rin-1 signaling","Acyl chain remodelling of PC","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassemb
ly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ANO1,CLCN1,CLCNKA,CLCNKB,KCNQ1,PLA2G1B,PLA2G4A,PTGS1,PTGS2,UGT1A9}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4394-00-7,4394007,Nifluril,Forenol,Landruma,"Nifluminic acid","Acido niflumico","Acide niflumique","Acide niflumique (INN-French)","Acide niflumique (INNFrench)","Acido niflumico (INN-Spanish)","Acid
o niflumico (INNSpanish)","Acidum niflumicum (INN-Latin)","Acidum niflumicum (INNLatin)","UP 83",2-((3-(trifluoromethyl)phen,2((3(trifluoromethyl)phen,T0693,S3018,1502015,Prestw-255,"Niflumic acid","N
IFLUMIC ACID"}

> <pdid>
PD001431

> <targets>
{GABA Receptor,Chloride Channel}

> <classes>
{Neuronal Signaling,analgesic,antiinflammatory,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4488}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 46  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -6.5196   12.7469    0.0000 O   0  0
   -6.5227   14.2477    0.0000 C   0  0
   -7.8235   14.9963    0.0000 C   0  0
   -7.8266   16.4971    0.0000 C   0  0
   -9.1274   17.2456    0.0000 C   0  0
   -9.1305   18.7465    0.0000 C   0  0
  -10.4296   19.4965    0.0000 C   0  0
  -10.4296   20.9965    0.0000 C   0  0
   -9.1306   21.7466    0.0000 C   0  0
   -7.8316   20.9966    0.0000 C   0  0
   -7.8315   19.4966    0.0000 C   0  0
   14.1945    9.3774    0.0000 O   0  0
   12.8965    8.6255    0.0000 C   0  0
   12.8991    7.1255    0.0000 O   0  0
   11.5952    9.3733    0.0000 C   0  0
   11.5952   10.8733    0.0000 C   0  0
   10.2961   11.6233    0.0000 C   0  0
    8.9971   10.8733    0.0000 C   0  0
    7.6981   11.6233    0.0000 C   0  0
    6.3990   10.8733    0.0000 C   0  0
    6.3990    9.3733    0.0000 C   0  0
    7.6981    8.6233    0.0000 C   0  0
    8.9971    9.3733    0.0000 C   0  0
   10.2962    8.6233    0.0000 C   0  0
   10.2962    7.1233    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 37  1  0
 42 43  2  0
 43 34  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17193

> <plate>
PLATE 003

> <well>
A17

> <supplier_cmpd_name>
Salmeterol Xinafoate

> <ctcr_id>
11291

> <supplier_cmpd_id>
T6653

> <smiles>
OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2.O=C(O)c2ccc1ccccc1c2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00094372-01,NCGC0009437201,NCGC00094372-02,NCGC0009437202,NCGC00094372-04,NCGC0009437204,"salmeterol xinafoate",94749-08-3,94749083,"GR 33343X xinafoate","Salmeterol 1-hydroxy-2-naphthoate","Salm
eterol 1hydroxy2naphthoate","Salmeterol (xinafoate)","GR 33343 G",Salmetedur,SALMETEROLO,Arial,"Serevent diskus",MFCD008,T6653,"Salmeterol Xinafoate"}

> <pdid>

> <targets>
{"¦Â2-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{56801}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17194

> <plate>
PLATE 003

> <well>
A18

> <supplier_cmpd_name>
Asarylaldehyde

> <ctcr_id>
2633

> <supplier_cmpd_id>
T2826

> <smiles>
COc1cc(OC)c(C=O)cc1OC

> <pd_targets>
{KDM4E,TSHR,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Glyc
ohormone receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"2,4,5TRIMETHOXYBENZALDEHYDE",4460-86-0,4460860,Asaraldehyde,Asaronaldehyde,Asarylaldehyde,"Benzaldehyde, 2,4,5-trimethoxy-","Benzaldehyde, 2,4,5trimethoxy","3,4,6-Trimethoxybenzaldehyde","3,4,6Trime
thoxybenzaldehyde",Azarylaldehyde,Gazarin,"NSC 89299",MFCD00003312,NCI-C61632,NCIC61632,UNII-NDU8J2Q00D,UNIINDU8J2Q00D,2,4,5-trimethox,5trimethox,T2826,200208,ASARYLALDEHYDE}

> <pdid>
PD002227

> <targets>
{}

> <classes>
{"fly attractant"}

> <pubchem_cids>
{20525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 18  0  0  0  0            999 V2000
   10.1894   -2.2554    0.0000 H   0  3
    7.6894   -2.2554    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17195

> <plate>
PLATE 003

> <well>
A19

> <supplier_cmpd_name>
Sotalol hydrochloride

> <ctcr_id>
6494

> <supplier_cmpd_id>
T0483

> <smiles>
[H+].[Cl-].CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1

> <pd_targets>
{BLM,GLA,ADRB1,ADRB2,ADRB3,LMNA,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Ion channel",Hydrolase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium chann
els","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle",Disease,"Muscle contraction","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Infectious disease","Cardiac conduction","Homology Directed Repair",
"Sphingolipid metabolism","M Phase","Leishmania infection","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism"
,"Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite in
fection","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and stra
nd exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB1,ADRB2,KCNH2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{MCULE-8589076631,MCULE8589076631,"Sotalol hydrochloride",959-24-0,959240,"Sotalol HCL",Betapace,"Betapace AF",Sotalex,Sotacor,"Sotalol (hydrochloride)","MJ 1999","Mead johnson 1999",Sorine,"(+/-)-Sot
alol hydrochloride","(+/)Sotalol hydrochloride","Betapace (TN)","Sotalol (Betapace)",S2509,SAM001246725,Prestw-966,Sotalol,CPD000326828}

> <pdid>
PD009998

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{45371387,66245,67108155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17196

> <plate>
PLATE 003

> <well>
A20

> <supplier_cmpd_name>
Cianidanol

> <ctcr_id>
808

> <supplier_cmpd_id>
T0822

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

> <classes>
{hepatoprotectant,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 20  0  0  0  0            999 V2000
    8.8990   -1.1247    0.0000 H   0  3
    6.3990   -1.1247    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2494    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4988    0.0000 C   0  0
   -3.9055   -5.2465    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17197

> <plate>
PLATE 003

> <well>
A21

> <supplier_cmpd_name>
Moxisylyte hydrochloride

> <ctcr_id>
612

> <supplier_cmpd_id>
T0394

> <smiles>
[H+].[Cl-].CC(C)c1cc(OC(C)=O)c(C)cc1OCCN(C)C

> <pd_targets>
{CYP2D6,PKM,HIF1A,ADRA2B,CHRM1,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2C,CYP1A2,BLM}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
1","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 2D6","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","CYP2 family: drug metabolising subset",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP1 family
"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","DNA Repair","Biological oxidations","Metabolism of carbohydrates","Cellular responses to stress","Signaling by GPCR","DNA Do
uble-Strand Break Repair","Phase I - Functionalization of compounds","Glucose metabolism","Cellular response to hypoxia","GPCR ligand binding","Homology Directed Repair","Cytochrome P450 - arranged by
 substrate type",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Stra
nd Annealing (SSA)",Xenobiotics,"Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","CYP2E1 reactions",Adrenoceptors,"Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Arlitene,Carlytene,Vasoklin,Opilon,M-101,M101,"M 101","Moxisylyte HCl","WV 365",UNII-WK2KZM9V6X,UNIIWK2KZM9V6X,"UNII WK2KZM9V6X",WK2KZM9V6X,Enfrental,Limatene,"Moxisylyte hydrochloride (JAN)","5-(2-(
N,N-Dimethylamino)ethoxy)carvacrol acetate hydrochloride","5(2(N,NDimethylamino)ethoxy)carvacrol acetate hydrochloride","5 (2 (N,N Dimethylamino)ethoxy)carvacrol acetate hydrochloride","EINECS 213-519
-4","EINECS 2135194","EINECS 213 519 4",T0394,Prestw-42,"Moxisylyte hydrochloride","Moxisylyte hydrochoride"}

> <pdid>
PD009005

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{13758,6420039,657313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16  4  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17198

> <plate>
PLATE 003

> <well>
A22

> <supplier_cmpd_name>
Propyphenazone (4-Isopropylantipyrine)

> <ctcr_id>
12064

> <supplier_cmpd_id>
T5010

> <smiles>
CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{Propyphenazone,479-92-5,479925,isopropylantipyrine,4-Isopropylantipyrine,4Isopropylantipyrine,Isopropylphenazone,Isopropyrine,Isopropylantipyrin,Isopropylantipyrinum,Larodon,Propifenazona,Propyphenaz
onum,Propyphenazon,1-Phenyl-2,1Phenyl2,3-dimethyl-4-isopropyl-3-pyrazolin-5-o,3dimethyl4isopropyl3pyrazolin5o,T5010,"Propyphenazone (4-Isopropylantipyrine)"}

> <pdid>
PD013521

> <targets>
{COX-2}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3778}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 N   0  0
   -1.3032    3.7490    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17199

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
Protionamide

> <ctcr_id>
3164

> <supplier_cmpd_id>
T1161

> <smiles>
CCCc1cc(ccn1)C(N)=S

> <pd_targets>
{LMNA,KDM4E,TSHR,CYP3A4}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Lysine demethylase","Peptide receptor (family A GPCR)","Cytoc
hrome P450 family 3","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,Mitotic,"Infectious disease","Metabolism of lipids","M Phase","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and
 Anaphase","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin
s","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Protionamide,prothionamide,14222-60-7,14222607,Ektebin,2-propylpyridine-4-carbothioamide,2propylpyridine4carbothioamide,Protionamid,Trevintix,Peteha,2-Propylthioisonicotinamide,2Propylthioisonicotina
mide,2-Propyl-thioisonicotinamide,Tuberex,Protionizina,Tebeform,2-Propylisonicotinylthioamide,2Propylisonicotinylthioamide,4-Pyridinecarbo,4Pyridinecarbo,T1161,1505316,Prestw-1321,PROTIONAMIDE,Prothio
namide}

> <pdid>
PD000945

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{666418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6026    7.5012    0.0000 N   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17200

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Sulphadione

> <ctcr_id>
3747

> <supplier_cmpd_id>
T0891

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2

> <pd_targets>
{LMNA,CYP3A4,TSHR,MPO,PPPK-DHPS,HTR6,FOLP1,FOLP2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Unclassified protein","Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Transferase,"Cytochrome P450 family 3","Peptide recept
or (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 3A4","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","1.-.-.- Oxidoreductases","CYP3 family","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Infectious disease","Innate Immune System","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leish
mania infection","ROS and RNS production in phagocytes","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Events associated with phagocytol
ytic activity of PMN cells","Mitotic Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{80-08-0,80080,"4,4'-Sulfonyldianiline","4,4'Sulfonyldianiline","4,4'-Diaminodiphenyl sulfone","4,4'Diaminodiphenyl sulfone",Diaphenylsulfone,"4-Aminophenyl sulfone","4Aminophenyl sulfone",Dapson,"4,4
'-Diaminodiphenylsulfone","4,4'Diaminodiphenylsulfone",Diaphenylsulfon,Sulfona,DADPS,"Bis(4-aminophenyl) sulfone","Bis(4aminophenyl) sulfone",Avlosulfone,Diphenasone,Sulfadion,T0891,SAM002554879,15002
22,Prestw-35,Sulphadione,CPD000059064,DAPSONE,Dapsone}

> <pdid>
PD002394

> <targets>
{Antibiotic,Bacterial,Parasite,Reactive Oxygen Species}

> <classes>
{leprostatic,dermatitis herpetiformis suppressant,antibacterial,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{2955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 N   0  0
    2.5951    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17201

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Dinitolmide

> <ctcr_id>
4374

> <supplier_cmpd_id>
T0873

> <smiles>
Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{dinitolmide,"2-Methyl-3,5-dinitrobenzamide","2Methyl3,5dinitrobenzamide",148-01-6,148016,Zoalene,"3,5-Dinitro-o-toluamide","3,5Dinitrootoluamide","Coccidine A",Coccidot,Zoamix,"Benzamide, 2-methyl-3,
5-dinitro-","Benzamide, 2methyl3,5dinitro",Dinitolmida,"Zoalene (ANSI)",Dinitolmidum,Salcostat,Dinitrotoluamide,"Dinitolmide (INN:BAN)",T0873,1503036,Dinitolmide,DINITOLMIDE}

> <pdid>
PD001103

> <targets>
{}

> <classes>
{antiprotozoal}

> <pubchem_cids>
{3092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 62  0  0  0  0            999 V2000
    0.2226    2.7400    0.0000 C   0  0
   -0.2925    1.3312    0.0000 O   0  0
    0.6699    0.1795    0.0000 C   0  0
    0.1568   -1.2300    0.0000 C   0  0
   -1.3203   -1.4907    0.0000 O   0  0
    1.1219   -2.3794    0.0000 C   0  0
    2.6000   -2.1193    0.0000 C   0  0
    3.1131   -0.7097    0.0000 O   0  0
    3.5651   -3.2686    0.0000 O   0  0
    5.0432   -3.0085    0.0000 C   0  0
    5.5563   -1.5990    0.0000 C   0  0
    6.0083   -4.1579    0.0000 C   0  0
    7.4864   -3.8978    0.0000 C   0  0
    7.9995   -2.4882    0.0000 C   0  0
    7.0344   -1.3388    0.0000 C   0  0
    7.5474    0.0707    0.0000 C   0  0
    6.5823    1.2201    0.0000 C   0  0
    7.0985    2.6294    0.0000 O   0  0
    8.5769    2.8879    0.0000 C   0  0
    9.0949    4.2956    0.0000 C   0  0
   10.5730    4.5510    0.0000 C   0  0
   11.5332    3.3986    0.0000 C   0  0
   11.0153    1.9909    0.0000 C   0  0
   11.9755    0.8385    0.0000 C   0  0
    9.5372    1.7355    0.0000 O   0  0
   13.0116    3.6572    0.0000 N   0  0
   13.5275    5.0656    0.0000 C   0  0
   13.9738    2.5064    0.0000 C   0  0
    5.1042    0.9600    0.0000 C   0  0
    4.5912   -0.4496    0.0000 C   0  0
    4.1391    2.1094    0.0000 C   0  0
    2.6610    1.8492    0.0000 C   0  0
    1.6987    3.0009    0.0000 C   0  0
    2.2140    4.4105    0.0000 C   0  0
    1.2522    5.5615    0.0000 O   0  0
    2.1480    0.4397    0.0000 C   0  0
    1.6317   -0.9696    0.0000 O   0  0
    0.1533   -1.2281    0.0000 C   0  0
   -1.1432   -0.4736    0.0000 O   0  0
   -2.4448   -1.2191    0.0000 C   0  0
   -3.7412   -0.4646    0.0000 C   0  0
   -2.4500   -2.7191    0.0000 C   0  0
   -3.9284   -2.9776    0.0000 O   0  0
   -4.8922   -1.8272    0.0000 C   0  0
   -6.3702   -2.0834    0.0000 C   0  0
   -7.3312   -0.9316    0.0000 C   0  0
   -8.2647    0.2425    0.0000 C   0  0
   -7.8149   -2.3515    0.0000 O   0  0
   -6.8142    0.4765    0.0000 C   0  0
   -7.7751    1.6282    0.0000 O   0  0
   -5.3362    0.7328    0.0000 C   0  0
   -4.8192    2.1409    0.0000 C   0  0
   -4.3753   -0.4190    0.0000 O   0  0
   -1.1536   -3.4736    0.0000 C   0  0
    0.1481   -2.7281    0.0000 C   0  0
    1.4445   -3.4826    0.0000 O   0  0
   -1.1557   -4.9744    0.0000 N   0  0
    0.1418   -5.7271    0.0000 C   0  0
   -2.4560   -5.7222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 19  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
 36  3  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 44  1  0
 42 54  1  0
 54 55  1  0
 55 38  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17202

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
Spiramycin

> <ctcr_id>
2814

> <supplier_cmpd_id>
T0819

> <smiles>
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C

> <pd_targets>
{RPLC}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{"Spiramycin I",spiramycin,"spiramycin (undefined stereochemistry)",24916-50-5,24916505,8025-81-8,8025818,Spiramycins,BCP31237,FT-0657527,FT0657527,Q13023033,T0819,Prestw-745,S4082,Spiramycin}

> <pdid>
PD007444

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4987    0.0000 C   0  0  1  0  0  0
   -3.8976    0.7465    0.0000 O   0  0
   -2.6028    2.9995    0.0000 C   0  0  1  0  0  0
   -1.3059    3.7547    0.0000 C   0  0
   -1.3105    5.2547    0.0000 O   0  0
   -3.9036    3.7481    0.0000 N   0  0
   -3.9066    5.2489    0.0000 C   0  0
   -2.6088    6.0011    0.0000 O   0  0
   -5.2073    5.9976    0.0000 C   0  0
   -5.2103    7.4976    0.0000 Cl  0  0
   -6.5051    5.2454    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17203

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Thiamphenicol

> <ctcr_id>
2627

> <supplier_cmpd_id>
T1550

> <smiles>
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl

> <pd_targets>
{SKA}

> <pathway_gtopdb>
{Enzyme,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{thiamphenicol,15318-45-3,15318453,Thiophenicol,(+)-Thiamphenicol,(+)Thiamphenicol,Dextrosulphenidol,"Thiocymetin (TN)","Armai (TN)",C12H15Cl2NO5S,UNII-FLQ7571NPM,UNIIFLQ7571NPM,"Thiamphenicol (Thioph
enicol)",WIN-5063-2,WIN50632,RACEPHENICOL,FLQ7571NPM,MLS001332640,847-25-6,847256,Raceophenidol,CHE,T1550,1503136,Prestw-25,Thiamphenicol,THIAMPHENICOL}

> <pdid>
PD001062

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{27200}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8013    5.9937    0.0000 Cl  0  0
   -6.4977    3.7464    0.0000 N   0  0
   -5.1971    2.9990    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17204

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Sulfachloropyridazine

> <ctcr_id>
5450

> <supplier_cmpd_id>
T2184

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)nn2

> <pd_targets>
{KDM4E,LMNA,NPSR1,RECD}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor",Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Sh
ort peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{Sulfachloropyridazine,sulfachlorpyridazine,80-32-0,80320,4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide,4aminoN(6chloropyridazin3yl)benzenesulfonamide,Sulphachlorpyridazine,Nefrosul,Sulfaclorop
iridazina,Durasulf,N1-(6-Chloro-3-pyridazinyl)sulfanilamide,N1(6Chloro3pyridazinyl)sulfanilamide,Sulfachlorpyridazinum,Sonily,T2184,1501142,Prestw-715,SULFACHLORPYRIDAZINE}

> <pdid>
PD001501

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6634}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    5.1408    0.4749    0.0000 Na  0  3
    2.2367   -1.2317    0.0000 H   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0  2  0  0  0
   -1.4470    5.0031    0.0000 C   0  0
   -2.9153    5.3098    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0  1  0  0  0
   -2.6532    2.8970    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -6.0380    5.0521    0.0000 O   0  0
   -5.7536    2.4692    0.0000 N   0  0
   -7.2453    2.3040    0.0000 C   0  0
   -7.8506    0.9315    0.0000 C   0  0
   -9.3419    0.7695    0.0000 C   0  0
  -10.2278    1.9799    0.0000 C   0  0
   -9.6226    3.3523    0.0000 C   0  0
   -8.1314    3.5144    0.0000 C   0  0
  -10.5065    4.5652    0.0000 C   0  0
  -11.9980    4.4057    0.0000 O   0  5
   -9.8993    5.9368    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.6799   -2.5305    0.0000 C   0  0
   -1.7059   -3.6247    0.0000 O   0  0
    0.8198   -2.5040    0.0000 C   0  0  2  0  0  0
    2.2539   -2.0642    0.0000 H   0  0
    0.4744   -3.9617    0.0000 C   0  0  1  0  0  0
    1.5691   -4.9873    0.0000 C   0  0
   -0.9609   -4.3974    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -2.9472    2.3279    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  2  3
 25 26  1  0
 26  3  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  3  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17205

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Ertapenem sodium

> <ctcr_id>
12065

> <supplier_cmpd_id>
T4991

> <smiles>
[Na+].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)Nc3cccc(c3)C([O-])=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ertapenem sodium",Invanz,153773-82-1,153773821,"Ertapenem sodium salt",MK-0826,MK0826,CHEBI:60070,"153773-82-1 (sodium)","153773821 (sodium)",MK-826,MK826,"Invanz (TN)",L-749345,L749345,"Ertapenem s
odium (USAN)",CHEMBL1232,SCHEMBL102761,BDBM50248009,CS-8020,CS8020,ZD-4433,ZD4433,HY-13625,HY13625,D04049,A8094,T4991}

> <pdid>

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{23674512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 N   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17206

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Sulfamethoxypyridazine

> <ctcr_id>
3486

> <supplier_cmpd_id>
T0844

> <smiles>
COc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1

> <pd_targets>
{AMPC,LMNA,SMN1,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Hydrolase,Reader,Transferase,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Mitotic,"Metabolism of non-coding RNA","M Phase","snRNP Assembly","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfamethoxypyridazine,80-35-3,80353,Sulphamethoxypyridazine,Midicel,Sulfapyridazine,Sulfalex,Sulfametoxipiridazine,Spofadazine,Sulfdurazin,Longin,3-Sulfa-6-methoxypyridazine,3Sulfa6methoxypyridazine
,Depovernil,Lederkyn,Lisulfen,Petrisul,Piridolo,Quinoseptyl,Reta,T0844,1501156,Prestw-724,Sulfamethoxypyridazine,SULFAMETHOXYPYRIDAZINE}

> <pdid>
PD001487

> <targets>
{Antibiotic,Bacterial,PD-1/PD-L1}

> <classes>
{antibacterial,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{5330}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.4157   -5.0351    0.0000 C   0  0
    1.8059   -3.5867    0.0000 C   0  0  1  0  0  0
    3.2554   -3.2009    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9458    2.3282    0.0000 O   0  0
   -3.7555   -0.1410    0.0000 O   0  0
   -5.1819    0.3258    0.0000 C   0  0
   -6.3000   -0.6755    0.0000 O   0  0
   -7.7264   -0.2087    0.0000 C   0  0
   -8.0347    1.2592    0.0000 O   0  0
   -8.8444   -1.2099    0.0000 C   0  0
  -10.2701   -0.7435    0.0000 C   0  0
   -8.5361   -2.6779    0.0000 C   0  0
   -9.9614   -2.2111    0.0000 C   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -1.6525    4.9446    0.0000 C   0  0
   -3.1000    4.5512    0.0000 N   0  0
   -2.7066    3.1037    0.0000 C   0  0
   -4.4023    5.2970    0.0000 C   0  0
   -4.8225    6.7122    0.0000 N   0  0
   -6.3224    6.7320    0.0000 C   0  0
   -6.8047    5.3117    0.0000 C   0  0
   -5.6030    4.4141    0.0000 S   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
  5 10  1  6
 10 11  1  0
  4 11  1  1
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17207

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Tebipenem Pivoxil

> <ctcr_id>
7426

> <supplier_cmpd_id>
T6231

> <smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CNR1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Tebipenem pivoxil",161715-24-8,161715248,Orapenem,TBPM-PI,TBPMPI,L-084,L084,ME1211,UNII-95AK1A52I8,UNII95AK1A52I8,"LJC 11,084",95AK1A52I8,LJC-11084,LJC11084,ME-1211,Tebipenempivoxil,"Tebipenem (INN)
","Tebipenem pivoxil (L-084)","Tebipenem pivoxil (L084)","Tebipenem pivoxil(L-084)","Tebipenem pivoxil(L084)","Orapenem (TN)",MLS006011128,SCHEMBL30,S2159,"Tebipenem Pivoxil"}

> <pdid>
PD012181

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9892071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 55  0  0  1  0            999 V2000
    0.7500   -1.0323    0.0000 S   0  0
    0.3296   -1.9396    0.0000 O   0  0
    2.2393   -0.8534    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.3296   -1.9396    0.0000 C   0  0
   -2.2393   -0.8534    0.0000 C   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -2.9474    2.3287    0.0000 O   0  0
   -4.3738    2.7954    0.0000 C   0  0
   -4.6837    4.2639    0.0000 O   0  0
   -6.1102    4.7307    0.0000 C   0  0
   -7.2266    3.7289    0.0000 O   0  0
   -6.4201    6.1991    0.0000 C   0  0  2  0  0  0
   -5.4080    7.2890    0.0000 N   0  0
   -6.1535    8.5906    0.0000 C   0  0  2  0  0  0
   -7.6218    8.2839    0.0000 S   0  0
   -7.7838    6.7926    0.0000 C   0  0
   -7.7583    5.2928    0.0000 C   0  0
   -9.0738    7.5581    0.0000 C   0  0
   -4.8550    9.3343    0.0000 C   0  0  2  0  0  0
   -4.4665   10.7777    0.0000 N   0  0
   -5.5259   11.8407    0.0000 C   0  0
   -6.9754   11.4546    0.0000 O   0  0
   -5.1359   13.2900    0.0000 C   0  0  2  0  0  0
   -3.6865   13.6762    0.0000 N   0  0
   -6.1953   14.3531    0.0000 C   0  0
   -5.8077   15.8021    0.0000 C   0  0
   -6.8686   16.8625    0.0000 C   0  0
   -8.3174   16.4738    0.0000 C   0  0
   -8.7052   15.0248    0.0000 C   0  0
   -7.6442   13.9644    0.0000 C   0  0
   -4.1095    8.0326    0.0000 C   0  0
   -2.6620    7.6393    0.0000 O   0  0
    0.8795    2.4866    0.0000 C   0  0
    0.6449    3.9681    0.0000 O   0  0
    2.0931    1.6049    0.0000 C   0  0
    9.9246    6.4903    0.0000 S   0  0
   11.2241    7.2395    0.0000 O   0  0
    9.9241    4.9903    0.0000 O   0  0
   11.2233    5.7397    0.0000 O   0  0
    8.6249    7.2407    0.0000 C   0  0
    8.6248    8.7407    0.0000 C   0  0
    7.3258    9.4907    0.0000 C   0  0
    6.0268    8.7407    0.0000 C   0  0
    6.0268    7.2407    0.0000 C   0  0
    7.3258    6.4907    0.0000 C   0  0
    4.7277    9.4907    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 17  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 24 36  1  0
 36 18  1  0
 36 37  2  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
  4 40  1  1
 41 42  2  0
 41 43  2  0
 41 44  1  0
 41 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17208

> <plate>
PLATE 003

> <well>
B12

> <supplier_cmpd_name>
Sultamicillin Tosylate

> <ctcr_id>
11166

> <supplier_cmpd_id>
T3139

> <smiles>
S1(=O)(=O)[C@H]2N([C@H](C1(C)C)C(=O)OCOC(=O)[C@@H]1N3[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c1ccccc1)C3=O)C(=O)C2.S(=O)(=O)(O)c1ccc(cc1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Bacimex,"Sultamicillin tosilate",83105-70-8,UNII-46940LU8EO,46940LU8EO,"Unacim orale",Sbtpc,"Unacid PD oral",CHEBI:32170,VD-1827,CP-49952,"Sultamicillin tosilate (JAN)",Unacim,"VD 1827 p-Toluenesulfo
nate","CP 49952 p-Toluenesulfonate",DSSTox_CID_28567,DSSTox_RID_82839,DSSTox_GSID_48641,CHEMBL3183856,DTXSID9048641,SCHEMBL10568567,Tox21_112990,AKOS015963377,AC-4506,DS-3314,AC-20082,CAS-83105-70-8,U
0097,C13129,Q27114807,T3139,"Sultamicillin Tosylate"}

> <pdid>
PD070511

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{444021}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0157   -3.6164    0.0000 C   0  0
    0.4764   -3.7706    0.0000 O   0  0
   -1.8953   -4.8324    0.0000 C   0  0
   -1.2833   -6.2019    0.0000 Cl  0  0
   -2.6375    0.8602    0.0000 N   0  3
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17209

> <plate>
PLATE 003

> <well>
B13

> <supplier_cmpd_name>
Ornidazole

> <ctcr_id>
2064

> <supplier_cmpd_id>
T1556

> <smiles>
Cc1ncc(n1CC(O)CCl)[N+]([O-])=O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{Ornidazole,16773-42-5,16773425,Tiberal,"Ro 7-0207","Ro 70207",Ornidazolum,Madelen,Ornidazol,1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole,1(3Chloro2hydroxypropyl)2methyl5nitroimidazole,1-chl
oro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol,1chloro3(2methyl5nitro1Himidazol1yl)propan2ol,1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol,1Chloro3(2methyl5nitro1Himidazol1yl)2propan
ol,T1556,SAM001246873,1505981,Prestw-164,CPD000058726,ORNIDAZOLE}

> <pdid>
PD000244

> <targets>
{}

> <classes>
{antiinfective}

> <pubchem_cids>
{28061}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17210

> <plate>
PLATE 003

> <well>
B14

> <supplier_cmpd_name>
Iodoquinol

> <ctcr_id>
6668

> <supplier_cmpd_id>
T0513

> <smiles>
Oc1c(I)cc(I)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{iodoquinol,Diiodohydroxyquinoline,83-73-8,83738,"5,7-diiodoquinolin-8-ol","5,7diiodoquinolin8ol","5,7-Diiodo-8-hydroxyquinoline","5,7Diiodo8hydroxyquinoline","5,7-Diiodo-8-quinolinol","5,7Diiodo8quin
olinol",Diiodoquin,DIIODOHYDROXYQUIN,Yodoxin,Diodoquin,Sebaquin,"8-Quinolinol, 5,7-diiodo-","8Quinolinol, 5,7diiodo",Ioquin,Diodohydroxyquin,Dijodoxich,1500353,IODOQUINOL}

> <pdid>
PD000622

> <targets>
{}

> <classes>
{antiamebic}

> <pubchem_cids>
{3728}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 O   0  5
    2.5497   -4.4224    0.0000 N   0  3
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3040    9.7511    0.0000 O   0  0
   -0.0032   10.4997    0.0000 C   0  0
   -0.0002   11.9997    0.0000 F   0  0
    1.2945    9.7475    0.0000 F   0  0
    1.2972   11.2473    0.0000 F   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  4  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17211

> <plate>
PLATE 003

> <well>
B15

> <supplier_cmpd_name>
Pretomanid

> <ctcr_id>
5445

> <supplier_cmpd_id>
T6096

> <smiles>
[O-][N+](=O)c1cn2CC(COc2n1)OCc3ccc(OC(F)(F)F)cc3

> <pd_targets>
{FAS,EFPA,LSR2,CYDA,CYDB,INHA}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{FASN}

> <broad_moa>
{"nitric oxide donor"}

> <synonyms>
{A82,CHEMBL450548,SCHEMBL14004006,"PA824; PA 824; Pretomanid",HMS3654M12,BCP21111,AKOS032947248,NCGC00389640-01,NCGC0038964001,AK161427,FT-0673471,FT0673471,T6096,S1162,Pretomanid,PA-824}

> <pdid>
PD008643

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21062558}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 C   0  0  2  0  0  0
    0.0048    5.9994    0.0000 C   0  0  2  0  0  0
    0.0010    4.4994    0.0000 O   0  0
    0.0078    7.5003    0.0000 C   0  0
    1.3083    8.2477    0.0000 C   0  0
    1.3112    9.7477    0.0000 C   0  0
    0.0136   10.5003    0.0000 C   0  0
   -1.2869    9.7528    0.0000 C   0  0
   -1.2898    8.2528    0.0000 C   0  0
    2.6117   10.4952    0.0000 C   0  0
    3.9093    9.7427    0.0000 C   0  0
    3.9064    8.2427    0.0000 C   0  0
    2.6059    7.4952    0.0000 C   0  0
    1.3018    5.2442    0.0000 C   0  0
    1.2971    3.7433    0.0000 C   0  0
    2.5941    2.9881    0.0000 N   0  0
    2.5894    1.4881    0.0000 C   0  0
    3.8957    3.7336    0.0000 C   0  0
   -2.5944    6.0034    0.0000 C   0  0
   -2.5940    7.5035    0.0000 C   0  0
   -3.8928    8.2540    0.0000 C   0  0
   -5.1921    7.5044    0.0000 C   0  0
   -5.1926    6.0044    0.0000 C   0  0
   -3.8938    5.2540    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  6 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35  4  1  0
 35 36  1  0
 36 37  2  0
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17212

> <plate>
PLATE 003

> <well>
B16

> <supplier_cmpd_name>
Bedaquiline

> <ctcr_id>
11104

> <supplier_cmpd_id>
T2585

> <smiles>
Brc1cc2cc([C@H]([C@](O)(c3c4c(ccc3)cccc4)CCN(C)C)c3ccccc3)c(OC)nc2cc1

> <pd_targets>
{REP,ATPE,KCNH2,ATPA,ATPB,ATPC,ATPD,ATPF,ATPFH,ATPG}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel",Transferase,"Primary active transporter","Voltage-gated ion channel",Hydrolase,"F-type and V-type ATPases","Potassium channels","Voltage-gated 
potassium channel"}

> <pathway_chembl>
{"Other protein targets","Ion channels","Anti-infective targets","Voltage-gated ion channels","Viral protein targets","Potassium channels","Coronavirus (CoV) proteins","Voltage-gated potassium channel
s"}

> <pathway_reactome>
{Disease,"Muscle contraction","Infectious disease","Cardiac conduction","SARS-CoV Infections","Phase 3 - rapid repolarisation","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription",
"Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{Bedaquiline,TMC207,843663-66-1,843663661,Sirturo,TMC-207,R207910,"TMC 207","R 207910",CHEBI:72292,UNII-78846I289Y,UNII78846I289Y,R-207910,"843663-66-1 (free base)","843663661 (free base)",MMV689758,7
8846I289Y,BDQ,AIDS-222089,AIDS222089,"Bedaquiline (USAN:INN)",bedaquilina,bedaquilinum,"HSDB 8217",BQ1,T2585}

> <pdid>
PD009177

> <targets>
{"Tubercle bacillus"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{5388906}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 S   0  0
    3.3874   -4.6783    0.0000 O   0  0
    2.7751   -6.0474    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  2  14   1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17213

> <plate>
PLATE 003

> <well>
B17

> <supplier_cmpd_name>
Tinidazole

> <ctcr_id>
6469

> <supplier_cmpd_id>
T0893

> <smiles>
CC[S](=O)(=O)CCn1c(C)ncc1[N+]([O-])=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{RESTW76,tinidazole,19387-91-8,19387918,Tindamax,Fasigyn,1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitro-1H-imidazole,1(2(Ethylsulfonyl)ethyl)2methyl5nitro1Himidazole,Trimonase,Tinidazolum,1-(2-ethylsulfo
nylethyl)-2-methyl-5-nitroimidazole,1(2ethylsulfonylethyl)2methyl5nitroimidazole,"1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-5-nitro-","1HImidazole, 1(2(ethylsulfonyl)ethyl)2methyl5nitro",timid
azole,UNI,T0893,SAM001246913,1502127,Prestw-766,Tinidazole,CPD000058194,TINIDAZOLE}

> <pdid>
PD001375

> <targets>
{}

> <classes>
{antiprotozoal}

> <pubchem_cids>
{5479}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 S   0  0
   -0.0078  -10.5008    0.0000 O   0  0
   -1.3064  -11.2511    0.0000 O   0  0
   -2.6063  -10.5023    0.0000 N   0  0
   -2.6064  -12.0032    0.0000 C   0  0
   -3.8181  -12.8655    0.0000 S   0  0
   -3.3517  -14.2911    0.0000 C   0  0
   -1.8517  -14.2881    0.0000 C   0  0
   -1.3911  -12.8605    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17214

> <plate>
PLATE 003

> <well>
B18

> <supplier_cmpd_name>
Phthalylsulfathiazole

> <ctcr_id>
4777

> <supplier_cmpd_id>
T0512

> <smiles>
OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthetase inhibitor"}

> <synonyms>
{RESTW86,phthalylsulfathiazole,85-73-4,85734,Sulfathalidine,Phthalazol,Phthalylsulphathiazole,Phthalylsulfonazole,Sulphaphthalyl,Phthalazole,Sulfaphthalazole,Phthalylnorsulfazole,Cremothalidine,Entera
mida,Entexidina,Phtalazol,Intestiazol,Phthalidin,Sulfacetil,T0512,1502021,Prestw-869,Phthalylsulfathiazole,PHTHALYLSULFATHIAZOLE}

> <pdid>
PD001426

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4806}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0987   -1.5073    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  5
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -7.7858   -6.0150    0.0000 N   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  2  0
 20  3  1  0
M  CHG  2   1   1   9  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17215

> <plate>
PLATE 003

> <well>
B19

> <supplier_cmpd_name>
Sulfamethazine sodium salt

> <ctcr_id>
102

> <supplier_cmpd_id>
T2184L

> <smiles>
[Na+].Cc1cc(C)nc([N-][S](=O)(=O)c2ccc(N)cc2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sulfamethazine sodium salt",1981-58-4,1981584,"SULFAMETHAZINE SODIUM","Sulfadimidine sodium","Sodium sulfamethazine","Sulfamethazine (sodium)",UNII-7Z13P9Q95C,UNII7Z13P9Q95C,7Z13P9Q95C,"Sodium sulfa
metazine","Sodium sulfamethamide","Sodium sulfamez",T2184L,Prestw-775}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{13456556}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Cl  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18  4  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17216

> <plate>
PLATE 003

> <well>
B20

> <supplier_cmpd_name>
Ciprofloxacin EP IMpurity A

> <ctcr_id>
12066

> <supplier_cmpd_id>
T1733

> <smiles>
OC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86393-33-1,86393331,"Fluoroquinolonic acid","7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid","7chloro1cyclopropyl6fluoro4oxoquinoline3carboxylic acid",UNII-95HKY59ZG6,UNII95HKY59ZG6
,95HKY59ZG6,"7-Chloro-1-cyclopropyl-6-fluoro-4-oxyhydroquinoline-3-carboxylic acid","7Chloro1cyclopropyl6fluoro4oxyhydroquinoline3carboxylic acid",MFCD00792458,ST020067,7-,7,T1733,"Ciprofloxacin EP IM
purity A"}

> <pdid>
PD065478

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{483180}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17217

> <plate>
PLATE 003

> <well>
B21

> <supplier_cmpd_name>
Carsalame

> <ctcr_id>
12067

> <supplier_cmpd_id>
T0258

> <smiles>
O=c1[nH]c(=O)c2ccccc2o1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{Carsalam,2037-95-8,2037958,"2H-1,3-BENZOXAZINE-2,4(3H)-DIONE","2H1,3BENZOXAZINE2,4(3H)DIONE",Beaprine,"2H-Benzo(e)(1,3)oxazine-2,4(3H)-dione","2HBenzo(e)(1,3)oxazine2,4(3H)dione","1,3-Benzoxazine-2,4
-dione","1,3Benzoxazine2,4dione",Ruhmal,UNII-685H843ULU,UNII685H843ULU,685H843ULU,Oxophenhydroxazine,NCGC00166265-01,NCGC0016626501,Oxobenzhydroxazin,Oxophenhydroxazin,3,4-dihy,4dihy,T0258,Carsalame}

> <pdid>
PD001150

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{16258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -6.3910    3.2024    0.0000 N   0  0
   -7.8404    3.5918    0.0000 O   0  0
   -8.2285    5.0407    0.0000 C   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5291    0.9343    0.0000 C   0  0
   -9.2051   -0.4048    0.0000 S   0  0
   -8.1405   -1.4615    0.0000 C   0  0
   -8.3696   -2.9439    0.0000 N   0  0
   -6.8065   -0.7755    0.0000 N   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 O   0  0
    7.8003    1.4887    0.0000 C   0  0
    7.8029    2.9887    0.0000 O   0  0
    9.0990    0.7365    0.0000 O   0  0
   10.4003    1.4842    0.0000 C   0  0
   11.6982    0.7324    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 18  1  0
 10 24  1  0
 24  6  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17218

> <plate>
PLATE 003

> <well>
B22

> <supplier_cmpd_name>
Cefpodoxime proxetil

> <ctcr_id>
1960

> <supplier_cmpd_id>
T4998

> <smiles>
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)/c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C

> <pd_targets>
{SKA,ABCB11,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter",Protease,"ATP-binding cassette","Serine protease","ABCB subfamily","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"cefpodoxime proxetil",87239-81-4,87239814,Cefpodoximproxetil,947692-13-9,947692139,"(E)-Cefpodoxime Proxetil","(E)Cefpodoxime Proxetil",SCHEMBL379709,CHEBI:94455,HMS2093B08,Pharmakon1600-01505637,Ph
armakon160001505637,CC0150,NSC759161,CCG-213498,CCG213498,NSC-759161,NCGC00164598-03,NCGC0016459803,SBI-0206821.P001,SBI0206821.P001,AB015630,T4998,1505637,"Cefpodoxime proxetil","CEFPODOXIME PROXETIL
"}

> <pdid>
PD000349

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6321414}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 45  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4983    0.7413    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
   12.8854   -3.0074    0.0000 C   0  0
   11.5855   -3.7574    0.0000 C   0  0
   10.2855   -3.0074    0.0000 C   0  0
    8.9862   -3.7570    0.0000 O   0  0
   10.2855   -1.5074    0.0000 O   0  0
   14.1854   -3.7574    0.0000 C   0  0
   15.4847   -3.0078    0.0000 O   0  0
   14.1854   -5.2574    0.0000 O   0  0
   30.9692   -8.2644    0.0000 C   0  0
   29.6717   -7.5117    0.0000 C   0  0
   28.3713   -8.2595    0.0000 C   0  0
   29.6738   -6.0109    0.0000 N   0  0
   28.3756   -5.2578    0.0000 C   0  0
   28.3778   -3.7570    0.0000 C   0  0
   27.0795   -3.0039    0.0000 C   0  0
   27.0817   -1.5031    0.0000 O   0  0
   25.7835   -0.7500    0.0000 C   0  0
   25.7835    0.7500    0.0000 C   0  0
   24.4844    1.5000    0.0000 C   0  0
   23.1854    0.7500    0.0000 C   0  0
   23.1854   -0.7500    0.0000 C   0  0
   24.4844   -1.5000    0.0000 C   0  0
   21.8841    1.4977    0.0000 C   0  0
   20.5854    0.7455    0.0000 C   0  0
   19.2841    1.4932    0.0000 O   0  0
   17.9861    0.7413    0.0000 C   0  0
   29.6781   -3.0093    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 33 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17219

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
Metoprolol Succinate

> <ctcr_id>
11211

> <supplier_cmpd_id>
T3165

> <smiles>
CC(C)NCC(COc1ccc(cc1)CCOC)O.C(CC(=O)O)C(=O)O.CC(C)NCC(COc1ccc(cc1)CCOC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0628933,FT0628933,D00635,418M474,A845856,Q-201401,Q201401,Q27289962,"Metoprolol succinate, United States Pharmacopeia (USP) Reference Standard","Metoprolol succinate",98418-47-4,98418474,"Metropro
lol succinate","Metoprolol (Succinate)","Toprol XL","H 93/26",T3165,"Metoprolol Succinate"}

> <pdid>

> <targets>
{¦Â1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{62937}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17220

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
Acacetin

> <ctcr_id>
2484

> <supplier_cmpd_id>
T3981

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,CYP1A1,XDH,MAPT,KMT2A,MEN1,CYP2C9,CDK8,MAOA,MAOB,CYP1B1,RORC,CYP1A2,CYP2C19,TP53,CYP3A4,ALDH1A1,MAPK10,MAPK1,CDK9,IP6K2,EGFR,LMNA,RAB9A,SMN1,CYP2D6,TDP1,NPC1,MAPK14,KCNA5,KCND3,KCNE1,KCNQ1,KCNH
2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein",Transporter,"Ion channel","Cytochrome P450",Oxidoreductase,Reader,Kinase,"Nuclear receptor",Tran
sferase,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Meth
yl-lysine/arginine binding protein","Potassium channels","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Cytochrome P450 family 1B","Nuclear hormone receptor subfa
mily 1 group F","Cytochrome P450 family 3A","TK protein kinase group","Tudor domain","Cytochrome P450 family 2D","Voltage-gated potassium channel","Cytochrome P450 1A1","Cytochrome P450 2C9","CMGC pro
tein kinase CDK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Tyrosine protein k
inase EGFR family","Cytochrome P450 2D6","CMGC protein kinase CDK8 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK9 subfamily","CMGC protein kinase p
38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catecholamine turnover","Nuclear hormone receptors","Catalytic receptors","SLC superf
amily of solute carriers","Voltage-gated ion channels","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 f
amily","Receptor kinases","SLC65 NPC-type cholesterol transporters","Potassium channels","Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase",
"Voltage-gated potassium channels","CDK8 subfamily","JNK subfamily","ERK subfamily","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type I RTKs: ErbB (epidermal growth factor) rec
eptor family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Neuronal System",Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Metabolism of RNA","DNA Repair","Tr
ansport of small molecules","Muscle contraction","Cellular responses to stress","Biological oxidations","Metabolism of nucleotides","Transmission across Chemical Synapses","Diseases of signal transduc
tion by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Innate Immune System","Infectious disease","Cytokine Signaling
 in Immune system","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Plasma lipoprotein assembly",remodeling,"and clearance","Pota
ssium Channels","Cardiac conduction","Cellular response to hypoxia","Phase I - Functionalization of compounds","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission"
,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","HIV Infection"
,"Interferon Signaling","GPCR downstream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Plasma lipoprotein clearance","Voltage gated Potassium channels",
"Phase 1 - inactivation of fast Na+ channels","Phase 3 - rapid repolarisation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type"
,"Purine catabolism","Activation of NMDA receptors and postsynaptic events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Amine Oxidase reactions","Transcriptional regulation by RUNX3","p53-
Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Interferon alpha/beta signaling","G alpha (q) signa
lling events","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","LDL clearance",Xenobiotics,"Post NMDA receptor activation events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Biosynthesis of m
aresins","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","RHOBTB3 ATPase cycle","Activation of AMPK do
wnstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Transcript
ion of the HIV genome","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","HI
V Transcription Elongation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcri
pt","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{acacetin,480-44-4,480444,Linarigenin,"5,7-Dihydroxy-4'-methoxyflavone","5,7Dihydroxy4'methoxyflavone",4'-Methoxyapigenin,4'Methoxyapigenin,Buddleoflavonol,Acacetine,Linarisenin,"5,7-Dihydroxy-2-(4-me
thoxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4methoxyphenyl)4Hchromen4one","Apigenin 4'-methyl ether","Apigenin 4'methyl ether",Akatsetin,"5,7-Dioxy-4'-methoxyflavone","5,7Dioxy4'methoxyflavone",Apis
,T3981,200499,Acacetin,ACACETIN}

> <pdid>
PD037100

> <targets>
{}

> <classes>
{antioxidant,"spasmolytic agent",antiinflammatory}

> <pubchem_cids>
{5280442}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  0
   11.5973    0.3788    0.0000 C   0  0
   10.2994   -0.3731    0.0000 O   0  0
    8.9981    0.3747    0.0000 C   0  0
    8.9980    1.8747    0.0000 C   0  0
    7.6990    2.6247    0.0000 C   0  0
    7.6990    4.1247    0.0000 N   0  0
    6.4000    1.8747    0.0000 C   0  0
    6.4000    0.3747    0.0000 N   0  0
    7.6990   -0.3753    0.0000 N   0  3
    7.6990   -1.8761    0.0000 C   0  0
    6.4012   -2.6283    0.0000 C   0  0
    6.4036   -4.1282    0.0000 C   0  0
    7.7038   -4.8762    0.0000 C   0  0
    9.0016   -4.1241    0.0000 C   0  0
    8.9992   -2.6241    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   4  -1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17221

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
Amezinium (methylsulfate)

> <ctcr_id>
12068

> <supplier_cmpd_id>
T5327

> <smiles>
COS([O-])(=O)=O.COc1cc(N)cn[n+]1-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"amezinium metilsulfate",30578-37-1,30578371,"Amezinium methylsulfate","Amezinium methyl sulfate",Supratonin,Regulton,"Amezinium (methylsulfate)","Amezinii metilsulfas",Risumic,"Metilsulfate d'amezin
ium","Metilsulfato de amezinio",UNII-,UNII,T5327}

> <pdid>

> <targets>
{¦Á-adrenergic receptor,¦Â1-adrenergic receptor,Adrenergic Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{71926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17222

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Epicatechin

> <ctcr_id>
4911

> <supplier_cmpd_id>
T2856

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(-)-Epicatechin,()Epicatechin,490-46-0,490460,Epicatechin,L-Epicatechin,LEpicatechin,Epicatechol,l-Acacatechin,lAcacatechin,"(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol","(2R,3R)2(3,4Dihydroxy
phenyl)chroman3,5,7triol",(-)-Epicatechol,()Epicatechol,epi-Catechin,epiCatechin,l-Epicatechol,lEpicatechol,UNII-34PHS7TU43,UNII34PHS7TU43,epi-Catechol,epiCatechol,CHEBI:90,"Epicatechol, (-)-","Epicat
echol, ()",(-)epicatech,()epicatech,210206,EPICATECHIN}

> <pdid>
PD002152

> <targets>
{COX,Endogenous Metabolite,Ferroptosis}

> <classes>
{antioxidant,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72276}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17223

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
1-(2-Pyridyl)piperazine

> <ctcr_id>
12069

> <supplier_cmpd_id>
T5105

> <smiles>
C1CN(CCN1)C2=CC=CC=N2

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,PLD1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Glycerophospholipid turnover",Adrenoceptors,"Phosphatidylcholine-specific phospholipase D"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","
Amine ligand-binding receptors","Synthesis of PA",Adrenoceptors}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(2PYRIDYL)PIPERAZIN,1-(2-Pyridyl)piperazine,1(2Pyridyl)piperazine,34803-66-2,34803662,1-(pyridin-2-yl)piperazine,1(pyridin2yl)piperazine,1-(2-Pyridinyl)piperazine,1(2Pyridinyl)piperazine,1-Pyridin-2-
yl-piperazine,1Pyridin2ylpiperazine,1-pyridin-2-ylpiperazine,1pyridin2ylpiperazine,pyridinylpiperazine,"Piperazine, 1-(2-pyridinyl)-","Piperazine, 1(2pyridinyl)",2-pyridylpiperazine,2pyridylpiperazine
,MFCD00006216,UNII-5IO,UNII5IO,T5105}

> <pdid>
PD124414

> <targets>
{¦Á2-adrenoceptor}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{94459}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.6396   -8.4623    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17224

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Phenylbutazone

> <ctcr_id>
5085

> <supplier_cmpd_id>
T1432

> <smiles>
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <pd_targets>
{HPGD,CYP2C9,PTGS1,PTGS2,ALDH1A1,FPR1,HSD17B10,CYP3A4,MAPT,NS1,MAPK1,NPSR1,LMNA,FFP,NAPRT,SLC22A8,PTGIS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Transporter,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Transfera
se,Ligase,"Electrochemical transporter","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 
family 8","Cytochrome P450 family 2C","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organic ca
tion and anion transporters","Cytochrome P450 family 8A","Cytochrome P450 2C9","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 8A1","CMGC protein kinas
e ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Prostaglandin synthases","CYP2 family
: drug metabolising subset","Formylpeptide receptors","CYP3 family",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","SLC22 family of organic cation and anion t
ransporters",CYP5,"CYP7 and CYP8 families","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System","Immune System",Disease,"Cell Cycle","Transport of small molecules","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Metabolism o
f amino acids and derivatives","Transmission across Chemical Synapses","Innate Immune System","Infectious disease",Mitotic,"Metabolism of vitamins and cofactors","SLC-mediated transmembrane transport"
,"Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Branched-chain amino acid catabolism","Neurotransmitter receptors and pos
tsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Leishmania infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Transport of bile salts and 
organic acids","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Activation
 of NMDA receptors and postsynaptic events","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Nicotinate m
etabolism","Organic cation/anion/zwitterion transport","Biosynthesis of DPA-derived SPMs","Biosynthesis of D-series resolvins",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins"
,"Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","Mitotic Anaphase","Nicotinamide salvaging","Organic anion transport","Biosynthesis of DPAn-3 SPMs","Endogenous sterols","CYP2E1 reactions","Formyl peptide receptors bind formyl peptides an
d many other ligands","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope 
(NE) Reassembly","Sterols are 12-hydroxylated by CYP8B1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivat
ed"}

> <broad_targets>
{PTGIS,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{phenylbutazone,50-33-9,50339,"4-Butyl-1,2-diphenylpyrazolidine-3,5-dione","4Butyl1,2diphenylpyrazolidine3,5dione",Butazolidine,Fenilbutazona,Phenylbutazonum,Butazolidin,Diphenylbutazone,Butapirazol,B
utapyrazole,Butacote,Butadion,Azolid,Bute,Alkabutazona,Butapirazole,Chembutazone,Fenibu,T1432,1500482,Prestw-1310,Phenylbutazone,PHENYLBUTAZONE}

> <pdid>
PD001804

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4781}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    8.9990   -1.1247    0.0000 Cl  0  0
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17225

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Methoxyphenamine Hydrochloride

> <ctcr_id>
12070

> <supplier_cmpd_id>
T5035

> <smiles>
Cl.CNC(C)Cc1ccccc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"methoxyphenamine hydrochloride",5588-10-3,5588103,"Methoxyphenamine HCl","Methoxyphenamine (Hydrochloride)","Orthoxine hydrochloride","Ortodrinex hydrochloride","Methoxyphenaminium chloride","Methox
iphenadrin hydrochloride",NSC-6,NSC6,T5035,"Methoxyphenamine Hydrochloride"}

> <pdid>
PD013512

> <targets>
{"¦Â-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{9859211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17226

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Aspirin

> <ctcr_id>
6711

> <supplier_cmpd_id>
T0005

> <smiles>
CC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{GGT1,PTGS2,PTGS1,TSHR,HPGD,HSD17B10,CDC42,RAB7A,ASIC3,NAPRT,KDM4E,LEF,CHRM1,RAB2A,BLM,ALDH1A1,RAC1,ITGA2B,ITGB3,AKR1C1,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,EDNRA,TP53,HSPA5,RPS6KA3,NFKBIA
,TNFAIP6,CASP1,CASP3,CCND1,MYC,PCNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Transcription factor","Unclassified protein","Other cytosolic protein","Other nuclear protein",Oxidoreductase,"Family A G protein-coup
led receptor",Hydrolase,"Ligand-gated ion channel",Ligase,Eraser,Protease,Kinase,"Peptide receptor (family A GPCR)","Acid-sensing ion channel","Lysine demethylase","Metallo protease","Small molecule r
eceptor (family A GPCR)","Protein Kinase","Cysteine protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","CAMK protein kinase group","Short pe
ptide receptor (family A GPCR)","AGC protein kinase group","Cysteine protease CD clan","Metallo protease M34 family","Acetylcholine receptor","CAMK protein kinase CAMK1 family","Endothelin receptor","
AGC protein kinase RSK family","Cysteine protease C14 family","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Ligand-gated ion channels","Chromatin modifying enzymes","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases
 and proteinases",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","Acid-sensing (proton-gated) ion channels (ASICs)","1.14.11.- Histone demethylases","Acetylcholine receptors
 (muscarinic)",Integrins,"Endothelin receptors","AGC: Containing PKA",PKG,"PKC families","CD: Cysteine (C) Peptidases","RSK family","C14: Caspase","RSK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Signal Transduction","Cell Cycle","DNA Repair","Developmental Biology","Cellular responses to external stimuli","Immune System","Gene expression (Tr
anscription)","Programmed Cell Death","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivatives","Ion channel transport","Metabolism of vitamins and cofactors","Signaling 
by GPCR",Mitotic,"DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","Cell Cycle Checkpoints","Cellular responses to stress","Innate Immune System","RNA Polymerase II
 Transcription",Apoptosis,"Chromosome Maintenance","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","In
fection with Mycobacterium tuberculosis","Stimuli-sensing channels","Metabolism of water-soluble vitamins and cofactors","Uptake and actions of bacterial toxins","GPCR ligand binding","M Phase","Homol
ogy Directed Repair","Phase I - Functionalization of compounds","Axon guidance","Metabolism of steroids","G1/S DNA Damage Checkpoints","Cellular response to heat stress","Toll-like Receptor Cascades",
"Neutrophil degranulation","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Mitotic G1 phase and G1/S transition","Telomere Maintenance","Leishmania parasite growth and survival","Bi
osynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Parasite infection","Response of Mtb to phagocytosis","Nicotinate metabolism","Uptake and function of 
anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Semaphorin interactions","B
ile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Regulation of HSF1-mediated heat shock response","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP5
3","Apoptotic factor-mediated response","G1 Phase","G0 and Early G1","Extension of Telomeres","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthe
sis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D-series resolvins","Leishmania phagocytosis","Suppression of phagosomal maturation","Nicotinamide salvaging","Amine ligand-binding r
eceptors","Golgi Cisternae Pericentriolar Stack Reorganization","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Synthesis of bile acids and bile salts","Peptide ligand-b
inding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","TP53 Regulates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Cyc
lin D associated events in G1","Transcription of E2F targets under negative control by DREAM complex","Telomere C-strand (Lagging Strand) Synthesis","LTC4-CYSLTR mediated IL4 production","ADORA2B medi
ated anti-inflammatory cytokines production","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange
","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Stabilization of p53","MAP kinase activation","TAK1 activates NFkB b
y phosphorylation and activation of IKKs complex","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apoptosome-mediated cleavage","Processive synthesis 
on the C-strand of the telomere","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinas
es","Removal of the Flap Intermediate from the C-strand","CREB phosphorylation"}

> <broad_targets>
{AKR1C1,ASIC3,EDNRA,HSPA5,IKBKB,NFKB1,NFKB2,NFKBIA,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PTGS1,PTGS2,RPS6KA3,TP53}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Aspergum,Aspirdrops,Benaspir,Micristin,aspirin,"ACETYLSALICYLIC ACID",50-78-2,50782,"2-Acetoxybenzoic acid","2Acetoxybenzoic acid","2-(Acetyloxy)benzoic acid","2(Acetyloxy)benzoic acid","O-Acetylsali
cylic acid","OAcetylsalicylic acid","o-Acetoxybenzoic acid","oAcetoxybenzoic acid",Acylpyrin,Easprin,Ecotrin,Acenterine,Acetophen,Polopiryna,A,T0005,1500130,Prestw-1207,Aspirin,ASPIRIN,"Acetylsalicyli
c acid"}

> <pdid>
PD002467

> <targets>
{Autophagy,COX,Mitophagy,Virus Protease}

> <classes>
{analgesic,antiinflammatory,antipyretic,Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{2244}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  7  1  0
 18 11  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17227

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Higenamine

> <ctcr_id>
12071

> <supplier_cmpd_id>
T4963

> <smiles>
Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1

> <pd_targets>
{DRD4,DRD2,ADRB2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Higenamine,5843-65-2,5843652,Norcoclaurine,Demethyl-Coclaurine,DemethylCoclaurine,(+-)-Norcoclaurine,(+)Norcoclaurine,(+-)-Demethylcoclaurine,(+)Demethylcoclaurine,(RS)-norcoclaurine,(RS)norcoclaurin
e,(+-)-O-Demethylcoclaurine,(+)ODemethylcoclaurine,"1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol","(R,S)-Norcoclaurine","(R,S)Nor
coclaurine",6,7-dihydroxy-1-,7dihydroxy1,T4963}

> <pdid>
PD058767

> <targets>
{"¦Á1-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{114840}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17228

> <plate>
PLATE 003

> <well>
C12

> <supplier_cmpd_name>
Flurbiprofen

> <ctcr_id>
3366

> <supplier_cmpd_id>
T0291

> <smiles>
CC(C(O)=O)c1ccc(c(F)c1)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2,FABP2,FABP1,KMT2A,MEN1,TSHR,AKR1C2,AKR1C3,SLC22A6,ASIC1,CYP2C19,MAPT,HPGD,CYP1A2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,CYP2C9,HIF1A,LMNA,ALD}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Oxidoreductase,"Fatty acid binding protein family",Reader,"Family A G protein-coupled recepto
r","Electrochemical transporter","Ligand-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Acid-sensing ion channel","Glycohormone receptor","SLC2
2 family of organic cation and anion transporters","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Aspartic protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Aspartic protease AD clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Aspartic protease A22A subfamily","Cytochrome
 P450 2C9","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Ion channels","Eicosanoid turnover","Fatty acid-binding proteins","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-ga
ted ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","
Organic anion transporters (OATs)","Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Ion channel transport","Fatty acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Triglyceride metabolism","Regulation of lipid metabolism by PPARalpha","Leishmania infection","Metabolism of steroids","Transport of bile salts and organic a
cids","metal ions and amine compounds","Stimuli-sensing channels","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Triglyceride catabolism","PPARA activates gene expression","Leishman
ia parasite growth and survival","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"
,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 24-hydroxycholesterol","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Transmission across Chemical Synapses","C
ellular responses to stress",Mitotic,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","Cytochrome P
450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Mitotic Metaphase and Anaphase",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{APH1B,BACE1,IKBKG,PSEN1,PSEN2,PTGS1,PTGS2}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{5104-49-4,5104494,Ansaid,Froben,Antadys,"2-(2-fluorobiphenyl-4-yl)propanoic acid","2(2fluorobiphenyl4yl)propanoic acid",Cebutid,Flurofen,Anside,"3-Fluoro-4-phenylhydratropic acid","3Fluoro4phenylhydr
atropic acid",Ocufen,"2-(3-fluoro-4-phenylphenyl)propanoic acid","2(3fluoro4phenylphenyl)propanoic acid","Flurbiprofene (INN-French)","Flurbiprofene (INNFrench)",Flurbiprofenum,SAM002564209,SAM0012469
61,1500308,Prestw-917,S1679,CPD000042823,FLURBIPROFEN,Flurbiprofen}

> <pdid>
PD002326

> <targets>
{Others}

> <classes>
{analgesic,Others,antiinflammatory}

> <pubchem_cids>
{3394}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    4.0411   -1.8007    0.0000 C   0  0
    3.2905   -3.0995    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.0390   -4.3998    0.0000 C   0  0
    1.6386   -5.7608    0.0000 C   0  0
    0.5081   -6.7467    0.0000 N   0  0
   -0.7789   -5.9762    0.0000 C   0  0
   -0.4438   -4.5141    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17229

> <plate>
PLATE 003

> <well>
C13

> <supplier_cmpd_name>
Atipamezole hydrochloride

> <ctcr_id>
8211

> <supplier_cmpd_id>
T6765

> <smiles>
CCC1(Cc2ccccc2C1)c3c[nH]cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atipamezole,104054-27-5,104054275,Antisedan,"MPV 1248",MPV-1248,MPV1248,"4-(2-ethyl-2,3-dihydro-1h-inden-2-yl)-1h-imidazole","4(2ethyl2,3dihydro1hinden2yl)1himidazole","1H-Imidazole, 4-(2-ethyl-2,3-d
ihydro-1H-inden-2-yl)-","1HImidazole, 4(2ethyl2,3dihydro1Hinden2yl)",4-(2-Ethyl-2-indanyl)imidazole,4(2Ethyl2indanyl)imidazole,UNII-03N9U5JAF6,UNII03N9U5JAF6,5-(2-ethyl-2,5(2ethyl2,3-dihydro-1H-inden-
2,3dihydro1Hinden2,T6765,S4650,"Atipamezole hydrochloride"}

> <pdid>

> <targets>
{"Adrenergic receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{71310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976    0.7465    0.0000 C   0  0
   -2.6028    2.9995    0.0000 C   0  0
   -1.3050    3.7516    0.0000 O   0  0
   -3.9029    3.7477    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17230

> <plate>
PLATE 003

> <well>
C14

> <supplier_cmpd_name>
Dexibuprofen

> <ctcr_id>
4856

> <supplier_cmpd_id>
T0448

> <smiles>
CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O

> <pd_targets>
{PTGS1,CYP2C9,BLM,CXCR1,CXCR2,NFO,PTGS2,TSHR,PMP22,LMNA,AKR1C3,AKR1C2,BCL2,THBD,PLAT,FABP2,PPARG,CFTR,SLC5A8,NFKB1,ALB,ALOX5,DHRS9,PTGDS,FABP1,SLC22A20,SLC22A6,ASIC1,PPARA,GP1BA,S100A7,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Auxiliary transport protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,"Other ion channel",Protease,"Fatty acid binding protein family","Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Miscellaneous ion channel","Se
rine protease","Nuclear hormone receptor subfamily 1","Chloride channel","Cytochrome P450 family 2C","Chemokine receptor","Glycohormone receptor","Bcl-2 family","Serine protease PA clan","Nuclear horm
one receptor subfamily 1 group C","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 2C9","CXC chemokine receptor","Serine protease S1A subfamily","Nuclear hormone receptor subfami
ly 1 group C member 3","Other cytosolic protein","Secreted protein",Transporter,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Acid-sensing io
n channel","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","B-cell lymphoma 2 (Bcl-2) protein family","Peptidases and proteinases",
"Fatty acid-binding proteins","Nuclear hormone receptors","Other ion channels",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Prostaglandin synthases","PA: Se
rine (S) Peptidases","1C. Peroxisome proliferator-activated receptors","Chloride channels","S1: Chymotrypsin",CFTR,Transporters,"SLC superfamily of solute carriers","Ligand-gated ion channels","SLC5 f
amily of sodium-dependent glucose transporters",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","Sodium iodide symporter","sodi
um-dependent multivitamin transporter and sodium-coupled monocarboxylate transporters","Orphan or poorly characterized SLC22 family members","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Immune System",Hemostasis,"Signal Transduction","Gene expression (Transcription)",Autophagy,"Metabolism of lipids","Biological ox
idations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Innate Immune System","Formation of Fibrin Clot (Clotting Cascade)","Signaling by Receptor Tyrosin
e Kinases","RNA Polymerase II Transcription",Macroautophagy,"Fatty acid metabolism","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","Nucleotide-binding domain","leucine rich repeat containing rec
eptor (NLR) signaling pathways","Common Pathway of Fibrin Clot Formation","Signaling by PDGF","Triglyceride metabolism","Generic Transcription Pathway","Selective autophagy","Arachidonic acid metaboli
sm","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and surv
ival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism",Inflammasomes,"Triglyceride catabolism","Transcriptional Regulation by MECP2",Aggrephagy,"Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Sy
nthesis of bile acids and bile salts","The NLRP1 inflammasome","MECP2 regulates transcription factors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Initia
tion of Nuclear Envelope (NE) Reformation","Transport of small molecules","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane t
ransport","Ion channel transport","Diseases of hemostasis","Metabolism of water-soluble vitamins and cofactors","Signaling by Interleukins","GPCR downstream signalling","Regulation of lipid metabolism
 by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","Stimuli-sensing channels","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","A
ntimicrobial peptides","GPCR ligand binding","Nicotinate metabolism","Interleukin-1 family signaling","G alpha (i) signalling events","PPARA activates gene expression","Organic cation/anion/zwitterion
 transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective factor IX causes hemophilia B","Metal sequestration by antimicrobial proteins","Class A/1 (Rhodopsin-like receptors)","
Nicotinamide salvaging","Interleukin-1 signaling","Recycling of bile acids and salts","Visual phototransduction","Organic anion transport","Activation of gene expression by SREBF (SREBP)","Defective F
9 activation","Peptide ligand-binding receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","The canonical retinoid cycle in rods (twilight visio
n)","Chemokine receptors bind chemokines"}

> <broad_targets>
{ASIC1,PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW90,(S)-(+)-Ibuprofen,(S)(+)Ibuprofen,DEXIBUPROFEN,51146-56-6,51146566,(S)-Ibuprofen,(S)Ibuprofen,S(+)-Ibuprofen,S(+)Ibuprofen,"(S)-2-(4-Isobutylphenyl)propanoic acid","(S)2(4Isobutylphenyl)propa
noic acid","(S)-(+)-2-(4-Isobutylphenyl)propionic acid","(S)(+)2(4Isobutylphenyl)propionic acid",d-Ibuproten,dIbuproten,"(S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid","(S)(+)4Isobutylalphamethylph
enylacetic acid",(+)-(S)-p-Isobutylhydra,(+)(S)pIsobutylhydra,Prestw-907,S-(+)-ibuprofen}

> <pdid>
PD001306

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{39912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17231

> <plate>
PLATE 003

> <well>
C15

> <supplier_cmpd_name>
Acexamic Acid

> <ctcr_id>
5265

> <supplier_cmpd_id>
T0436

> <smiles>
CC(=O)NCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GAST}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{"6-Acetamidohexanoic acid","6Acetamidohexanoic acid","acexamic acid",57-08-9,57089,"6-(Acetylamino)hexanoic acid","6(Acetylamino)hexanoic acid","6-Acetamidocaproic acid","6Acetamidocaproic acid","Hex
anoic acid, 6-(acetylamino)-","Hexanoic acid, 6(acetylamino)",Plastenan,"Acetaminocaproic acid","Acide acexamique","AEAH (base)","CY 153",N-Acetyl-.epsilon.-a,NAcetyl.epsilon.a,T0436,1503045,"Acexamic
 Acid","ACEXAMIC ACID"}

> <pdid>
PD001097

> <targets>
{Others}

> <classes>
{wound healing agent,Others}

> <pubchem_cids>
{2005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17232

> <plate>
PLATE 003

> <well>
C16

> <supplier_cmpd_name>
Nimesulide

> <ctcr_id>
2242

> <supplier_cmpd_id>
T1133

> <smiles>
C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O

> <pd_targets>
{SLC6A19,PTGS2,HIF1A,PTGS1,FFP,APEX1,TSHR,AMPC,BLM,MPO,CYP2C9,HSD17B10,MAPK1,LMNA,MAPT,GLA,CYP3A4,CYP1A2,ALD,HPGD,KDM4E,MMP1,SLC6A3,CYP19A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Oxidoreductase,Transferase,"Family A G protein-coupled receptor"
,Hydrolase,"Cytochrome P450",Kinase,Eraser,Protease,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 3","Cytochrome 
P450 family 1","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Cytochrome P450 family 19","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein kinase group",
"Cytochrome P450 family 3A","Cytochrome P450 family 1A","Jumonji domain-containing","Metallo protease MAM clan","SLC06 neurotransmitter transporter family","Cytochrome P450 family 19A","Cytochrome P45
0 2C9","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M10A subfamily","Cytochrome P450 19A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin m
odifying enzymes","Peptidases and proteinases","SLC6 neurotransmitter transporter family",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CMGC: Containing CDK"
,MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Neutral amin
o acid transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","M10: Matrix metallopeptidase","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Immune System","Cell Cycle","Neuronal System","Disorders of transmembrane transporters","Metabolism of lipids","Cellular resp
onses to stress","Base Excision Repair","Infectious disease","DNA Double-Strand Break Repair","Innate Immune System","Biological oxidations","Metabolism of amino acids and derivatives",Mitotic,"Transm
ission across Chemical Synapses","Cytokine Signaling in Immune system","SLC transporter disorders","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Fatty aci
d metabolism","Resolution of Abasic Sites (AP sites)","Leishmania infection","Homology Directed Repair","ROS and RNS production in phagocytes","Phase I - Functionalization of compounds","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Sphingolipid metabolism","Signaling by Interleukins","Defective SLC6
A19 causes Hartnup disorder (HND)","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Arachidonic acid metabolism","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Events associated with ph
agocytolytic activity of PMN cells","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic
 events","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Interleukin-4 and Interleukin-13 signaling","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis 
of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","HDR thro
ugh Homologous Recombination (HRR)",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-ser
ies resolvins","Endogenous sterols","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","MAP kinase activation","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA p
airing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{LTF,PLA2G2E,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{nimesulide,51803-78-2,51803782,N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide,N(4Nitro2phenoxyphenyl)methanesulfonamide,Mesulid,Aulin,Flogovital,Sulidene,Nimed,4-NITRO-2-PHENOXYMETHANESULFONANILIDE,4N
ITRO2PHENOXYMETHANESULFONANILIDE,R-805,R805,"R 805",Nisulid,"Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-","Methanesulfonamide, N(4nitro2phenoxyphenyl)",UNII-V4TKW1454M,UNIIV4TKW1454M,4-Nitro-2,4N
itro2,T1133,1503231,Prestw-194,Nimesulide,NIMESULIDE}

> <pdid>
PD001035

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4495}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8089   -4.6669    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17233

> <plate>
PLATE 003

> <well>
C17

> <supplier_cmpd_name>
4-Aminoantipyrine

> <ctcr_id>
4390

> <supplier_cmpd_id>
T0050

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)N

> <pd_targets>
{TGR,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4-Aminoantipyrine,4Aminoantipyrine,AMPYRONE,83-07-8,83078,Metapirazone,4-Aminophenazone,4Aminophenazone,Aminoantipyrin,Aminoantipyrine,Aminoazophene,4-Aminoantipyrene,4Aminoantipyrene,Solvapyrin-A,So
lvapyrinA,Solnapyrin-A,SolnapyrinA,Aminoazophenazone,4-AAP,4AAP,"4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one","4Amino2,3dimethyl1phenyl3pyrazolin5one",3H-Pyrazol-3-one,3HPyrazol3one,T0050,Prestw-1
81,Ampyrone}

> <pdid>
PD000692

> <targets>
{COX,Drug Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2151}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
    0.0030    7.5008    0.0000 O   0  0
   -1.2947    8.2547    0.0000 C   0  0  1  0  0  0
   -1.2938    9.7548    0.0000 C   0  0  1  0  0  0
   -2.5924   10.5056    0.0000 C   0  0  2  0  0  0
   -3.8919    9.7565    0.0000 C   0  0  1  0  0  0
   -3.8929    8.2565    0.0000 C   0  0  2  0  0  0
   -2.5943    7.5056    0.0000 O   0  0
   -5.1946    7.5096    0.0000 C   0  0
   -6.4921    8.2623    0.0000 O   0  0
   -5.1904   10.5073    0.0000 O   0  0
   -2.5914   12.0056    0.0000 O   0  0
    0.0080   10.5017    0.0000 O   0  0
    1.3062    9.7487    0.0000 C   0  0  1  0  0  0
    2.6083   10.4933    0.0000 C   0  0  1  0  0  0
    3.9043    9.7380    0.0000 C   0  0  2  0  0  0
    3.8982    8.2380    0.0000 C   0  0  1  0  0  0
    2.5961    7.4933    0.0000 C   0  0  2  0  0  0
    1.3001    8.2486    0.0000 O   0  0
    2.5931    5.9925    0.0000 C   0  0
    3.8901    5.2390    0.0000 O   0  0
    5.1942    7.4827    0.0000 O   0  0
    5.2064   10.4827    0.0000 O   0  0
    2.6145   11.9933    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
   -2.1302   -3.7838    0.0000 O   0  0
   -3.1235   -4.9090    0.0000 C   0  0  1  0  0  0
   -4.5943   -4.6146    0.0000 C   0  0  1  0  0  0
   -5.5848   -5.7411    0.0000 C   0  0  2  0  0  0
   -5.1044   -7.1621    0.0000 C   0  0  1  0  0  0
   -3.6336   -7.4566    0.0000 C   0  0  2  0  0  0
   -2.6431   -6.3301    0.0000 O   0  0
   -3.1559   -8.8793    0.0000 C   0  0
   -4.1479  -10.0045    0.0000 O   0  0
   -6.0948   -8.2886    0.0000 O   0  0
   -7.0556   -5.4466    0.0000 O   0  0
   -5.0748   -3.1936    0.0000 O   0  0
   -0.1836   -5.5041    0.0000 C   0  0
    1.2867   -5.8051    0.0000 C   0  0
    1.7620   -7.2287    0.0000 C   0  0
    3.2324   -7.5297    0.0000 C   0  0
    3.7075   -8.9525    0.0000 C   0  0
    3.8957   -6.7814    0.0000 C   0  0
    0.8110   -4.3792    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
  7 31  1  0
 31 32  1  0
 32  4  1  0
  6 33  1  0
  6 34  1  0
  5 35  1  6
 35 36  1  0
 36  2  1  0
  4 37  1  6
  3 38  1  6
 38 39  1  0
 40 39  1  1
 40  1  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  6
 50 51  1  0
 47 52  1  1
 46 53  1  6
 45 54  1  1
 42 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 42 61  1  1
 41 62  1  6
 62 63  1  0
 63  1  1  0
 39 64  1  6
  2 65  1  6
  1 66  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17234

> <plate>
PLATE 003

> <well>
C18

> <supplier_cmpd_name>
Ginsenoside Rd

> <ctcr_id>
11893

> <supplier_cmpd_id>
T2878

> <smiles>
[C@@]12([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)(C)C)CC3)C)C[C@H]([C@@H]1[C@@H]([C@@](O[C@H]1[C@@H]([C@H]([C@@H](
[C@H](O1)CO)O)O)O)(CCC=C(C)C)C)CC2)O)C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Gypenoside VIII",UNII-WB232T95AV,UNIIWB232T95AV,CHEMBL473659,WB232T95AV,CHEBI:67988,GS-Rd,GSRd,G-Rd,GRd,"(20S)-ginsenoside Rd","(20S)ginsenoside Rd",(GS)-Rd,(GS)Rd,SCHEMBL669260,HMS3885A14,HY-N0043,
HYN0043,"EINECS 258-118-5","EINECS 2581185",BDBM50317539,s3931,AKOS037514671,ZINC253387933,CCG-270588,CCG270588,CS-3839,CS3839,C20725,T2878,"Ginsenoside Rd"}

> <pdid>
PD018680

> <targets>
{"Calcium Channel",COX,P450,NF-¦ÊB}

> <classes>
{Immunology/Inflammation,"Membrane Transporter/Ion Channel",Metabolism,NF-¦ÊB}

> <pubchem_cids>
{11679800}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17235

> <plate>
PLATE 003

> <well>
C19

> <supplier_cmpd_name>
Guaiacol

> <ctcr_id>
653

> <supplier_cmpd_id>
T1301

> <smiles>
COc1ccccc1O

> <pd_targets>
{TSHR,TP53,CA2,AMPC,CA1,LEF,CA4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor",Lyase,Hydrolase,Protease,"Peptide receptor (family A GPCR)","Metallo protease","Glycohormone receptor","Metallo
 protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","Transport of small molecules","Immune System","Infectious disease","Cell Cycle Checkpoints","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Leishmania i
nfection","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Uptake and actions of bacterial toxins","Leishmania parasite growth and su
rvival","p53-Dependent G1/S DNA damage checkpoint","Interleukin-12 family signaling","Uptake and function of anthrax toxins","Anti-inflammatory response favouring Leishmania parasite infection","p53-D
ependent G1 DNA Damage Response","Interleukin-12 signaling","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Gene and protein expression by JAK-STAT signaling after In
terleukin-12 stimulation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{CA2}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{guaiacol,2-Methoxyphenol,2Methoxyphenol,90-05-1,90051,o-Methoxyphenol,oMethoxyphenol,2-Hydroxyanisole,2Hydroxyanisole,"Phenol, 2-methoxy-","Phenol, 2methoxy","Pyrocatechol monomethyl ether",Methylcat
echol,Guaiastil,Anastil,Guaicol,1-Hydroxy-2-methoxybenzene,1Hydroxy2methoxybenzene,"Pyroguaiac acid",o-Guaiacol,oGuaiacol,o-Hydroxyanisole,oHydroxyanisole,Guaicolina,Gu,T1301,Prestw-1268,Guaiacol}

> <pdid>
PD000172

> <targets>
{COX,Endogenous Metabolite,NF-ºB}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{460}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17236

> <plate>
PLATE 003

> <well>
C20

> <supplier_cmpd_name>
Flufenamic acid

> <ctcr_id>
2871

> <supplier_cmpd_id>
T0858

> <smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{AKR1B10,PTGS2,PTGS1,TRPM4,LMNA,HIF1A,KMT2A,MEN1,AKR1C3,AKR1C2,AKR1C1,AKR1B1,RORC,FTL,HPGD,MPO,AR,TTR,TSHR,CYP1A2,MAPT,FABP2,CYP2C9,ALD,TRPM2,KCNT2,NAPRT,TRPA1,KCNK2,TEAD4,TRPC6,PKD2L1,GJA3,GJC2,GJA8,
GJA9,GJA10,PANX1,PANX2,PANX3,ANO1,GJE1,GJB7,GJB2,GJB6,GJC3,TRPC5,GJB4,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5,GJD4,GJA1,GJC1,TRPM5,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Transcription factor","Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other cytosolic protein","Auxiliary transport
 protein",Oxidoreductase,"Voltage-gated ion channel",Reader,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Fatty acid binding protein family",Ligase,"Other ion channel","T
ransient receptor potential channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome
 P450 family 2","Potassium channels","Chloride channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Two-pore domain potassium channel","Calcium-activated chloride channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F memb
er 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 1A1","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 
group C member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Eicosanoid turnover","Voltage-gated ion channels","1.-.-.- Oxidoreductases","Nuclear hormone receptors",Transthyretin,"G protein-coupled rece
ptors","Cytochrome P450","Fatty acid-binding proteins","Other ion channels",Cyclooxygenase,"Transient Receptor Potential channels","Prostaglandin synthases","1F. Retinoic acid-related orphans","Steroi
d hormone receptors","Glycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Potassium channels","Connexins and Pannexins","Chloride channels","1C. Peroxisome prolifera
tor-activated receptors","3C. 3-Ketosteroid receptors","Calcium- and sodium-activated potassium channels","Two P domain potassium channels","Calcium activated chloride channel"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","Signal Transduction",Di
sease,"Neuronal System","Developmental Biology","Metabolism of vitamins and cofactors","Metabolism of lipids","Ion channel transport",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcri
ption","Membrane Trafficking","Innate Immune System","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","Potassium Channels","Nervous system devel
opment","Transmission across Electrical Synapses","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Stimuli-sensing channels","M
 Phase","Cellular response to hypoxia","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","ROS and RNS production in phagocytes","GPCR downstream signalling
","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Triglyceride metabolism","Metabolism of water-soluble vitamins an
d cofactors","Tandem pore domain potassium channels","Axon guidance","Gap junction trafficking and regulation","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling path
ways","Electric Transmission Across Gap Junctions","Retinoid metabolism and transport","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","TRP channels","Mitotic Metaphase and Anaphase",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Golgi Associated
 Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX2","G alpha (i) signalling events","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Triglyceride catabolism","Nicotinate metabolism","TWIK related pota
ssium channel (TREK)","Netrin-1 signaling","Gap junction trafficking",Inflammasomes,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Biosynthesis of DPA
n-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Synthesis of bile acids and bile salts","Pregnenolone biosynthesis","RUNX3 Regulates Immune Response and Cell Mig
ration","Biosynthesis of D-series resolvins","RUNX2 regulates bone development","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Post NMDA r
eceptor activation events","Nicotinamide salvaging","RUNX3 regulates YAP1-mediated transcription","Role of second messengers in netrin-1 signaling","Gap junction assembly","The NLRP3 inflammasome","Ac
tivation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","RUNX2 regul
ates osteoblast differentiation","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Oligomerization of connexins into connexons","Transport of connexons to the plasma membrane","Initiation of Nuclear Envelop
e (NE) Reformation","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{AKR1C3,ANO1,AR,GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1,PANX1,PANX2,PANX3,PKD2L1,PTGS1,PTGS2,TRPC5,TRPM2,TRPM5}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{"flufenamic acid",530-78-9,530789,Arlef,"Fluphenamic acid",Nichisedan,Achless,"N-(3-Trifluoromethylphenyl)anthranilic acid","N(3Trifluoromethylphenyl)anthranilic acid",Flufacid,Fullsafe,Lanceat,Paraf
lu,Plostene,Tecramine,Parlef,Parlif,Surika,Flufenaminsaeure,T0858,1501015,Prestw-203,"Flufenamic acid","FLUFENAMIC ACID"}

> <pdid>
PD001503

> <targets>
{AMPK,Calcium Channel,Chloride Channel,COX,Parasite,Potassium Channel}

> <classes>
{analgesic,antiinflammatory,Anti-infection,Epigenetics,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{3371}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17237

> <plate>
PLATE 003

> <well>
C21

> <supplier_cmpd_name>
Veratric acid

> <ctcr_id>
3661

> <supplier_cmpd_id>
T3744

> <smiles>
COc1ccc(cc1OC)C(O)=O

> <pd_targets>
{TPMT,CA1,CA6,CA9,CA4,CA14,CA7,CA2,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Diseases of metabolism","Cytokine Signaling in Immune system","Reversible hydration of carb
on dioxide","Cellular responses to stress","O2/CO2 exchange in erythrocytes","Metabolic disorders of biological oxidation enzymes","Signaling by Interleukins","Cellular response to hypoxia","Erythrocy
tes take up carbon dioxide and release oxygen","Defective TPMT causes Thiopurine S-methyltransferase deficiency (TPMT deficiency)","Interleukin-12 family signaling","Regulation of gene expression by H
ypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Dimethoxybenzoic acid","3,4Dimethoxybenzoic acid","VERATRIC ACID",93-07-2,93072,"Benzoic acid, 3,4-dimethoxy-","Benzoic acid, 3,4dimethoxy","Dimethylprotocatechuic acid","Veratrumenoic acid","Ve
ratrylic acid","3,4-Dimethylprotocatechuic acid","3,4Dimethylprotocatechuic acid","3,4-Dimethoxy-benzoic acid",MFCD00002500,"NSC 7721",T3744,212140,"Veratric acid"}

> <pdid>
PD002114

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7121}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 O   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -6.0582   -7.2273    0.0000 O   0  0
   -8.5278   -6.4211    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17238

> <plate>
PLATE 003

> <well>
C22

> <supplier_cmpd_name>
Acemetacin

> <ctcr_id>
6629

> <supplier_cmpd_id>
T1467

> <smiles>
COc1ccc2n(c(C)c(CC(=O)OCC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3

> <pd_targets>
{PKM,FFP,GLO1,HIF1A,ALD,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,Lyase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron transport","Cellular responses to stress","Metabolism of lipids
","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Cellular response to hypoxia","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",Glycolysis,"
Pyruvate metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Prostaglandins (PG) and T
hromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW29,acemetacin,53164-05-9,53164059,Rantudil,Emflex,Acemetacinum,Acemix,Acemetacina,Acemetacine,"TVX 1322","indomethacin carboxymethyl ester","TVX 3322",K-708,K708,UNII-5V141XK28X,UNII5V141XK28X,"
K 708","indometacin glycolic ester","indomethacin glycolic ester","indometacin car",T1467,1500666,Prestw-296,Acemetacin,ACEMETACIN}

> <pdid>
PD001649

> <targets>
{COX}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{1981}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
   12.7120    0.6826    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.5076    1.7335    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  6 10  1  1
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17239

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Clindamycin HCl

> <ctcr_id>
7242

> <supplier_cmpd_id>
T6448

> <smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <pd_targets>
{AMPC,L3MBTL1,ALDH1A1,RPLA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Oxidoreductase,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","Generic Transcription Pathway","Phase I - Functionalization of compounds","Transcriptional Regu
lation by TP53","Ethanol oxidation","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{clindamycin,SCHEMBL22364342,s2830,NCGC00386172-02,NCGC0038617202,AB01274742-01,AB0127474201,AB01274742_02,AB0127474202,AB01274742-02,"AB01274742 02",AB01274742_03,AB0127474203,AB01274742-03,"AB012747
42 03","Clindamycin, Antibiotic for Culture Media Use Only",W-107799,W107799,S2830,"Clindamycin HCl",Clindamycin}

> <pdid>
PD009752

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{53245639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17240

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Chloroxylenol

> <ctcr_id>
6304

> <supplier_cmpd_id>
T0898

> <smiles>
Cc1cc(O)cc(C)c1Cl

> <pd_targets>
{CYP3A4,ALD,ALOX15,FTL,MAOA,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochro
me P450 family 3A","Monoamine receptor","Cytochrome P450 3A4","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","Catecholamine turnover","G protein-coupled receptors","CYP3 family",Lipoxygenases,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Signal Transduction","Metabolism of lipids","Membrane Trafficking","Biological oxidations","Signaling by GPCR","Biosynthesis of specialized proresolving media
tors (SPMs)","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biogenic amines are oxidatively deaminated to aldehyd
es by MAOA and MAOB","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"ATP synthase inhibitor"}

> <synonyms>
{"4-Chloro-3,5-dimethylphenol",88-04-0,"4-Chloro-3,5-xylenol",Dettol,PCMX,Benzytol,p-Chloro-m-xylenol,2-Chloro-m-xylenol,4-Chloro-m-xylenol,"Phenol, 4-chloro-3,5-dimethyl-",Ottasept,Desson,Espadol,Chl
oro-xylenol,"Ottasept Extra","Husept Extra","p-Chloro-3,5-xylenol","Willenol V","3,5-Dimethyl-4-chlorophenol",parachlorometaxylenol,Septiderm-Hydrochloride,Chloroxylenolum,Cloroxilenol,2-Chloro-5-hydr
oxy-m-xylene,"Dettol, liquid antiseptic","Nipacide MX",Parametaxylenol,"RBA 777","2-Chloro-5-hydroxy-1,3-dimethylbenzene","4-Chloro-1-hydroxy-3,5-dimethylbenzene","3,5-Xylenol, 4-chloro-","NSC 4971",U
NII-0F32U78V2Q,"4-chloro-3,5-dimethyl-phenol","4-Chloro-3, 5-xylenol",Chlorxylenolum,CHEBI:34393,NSC4971,0F32U78V2Q,"4-Chloro-3,5-dimethylphenol;PCMX","4-Chloro-3,5-dimethylphenol, 99",MFCD00002324,NC
GC00094614-03,Clorossilenolo,DSSTox_CID_12316,DSSTox_RID_78913,DSSTox_GSID_32316,"Caswell No. 218","Clorossilenolo (DCIT)",Vionexus,CAS-88-04-0,"Cloroxilenol (INN-Spanish)","Camel (pesticide)","Chloro
xylenolum (INN-Latin)","HSDB 7427","EINECS 201-793-8","EPA Pesticide Chemical Code 086801","BRN 1862539",Ayrtol,AI3-08632,"Nipacide PX",Chloroxylenol(USAN,"Chloroxylenol (USAN:USP:INN:BAN)",Chloroxyle
nol-(d6),1407521-66-7,PubChem19739,Spectrum_000138,"3, 4-chloro-",ACMC-209qqy,"m-Xylenol, 4-chloro-",Para-chloro-meta-xylenol,G00014-Watson-Int,"Para Chloro Meta Xylenol",Spectrum2_000136,Spectrum3_00
0344,Spectrum4_000281,Spectrum5_000713,"Chloroxylenol (USP/INN)","4-chloro-3,5dimethylphenol",SCHEMBL34163,BSPBio_002007,KBioGR_000802,KBioSS_000598,"p-Chloro-3,5-dimethylphenol",MLS000028592,BIDD:ER0
218,DivK1c_000801,SPECTRUM1500182,SPBio_000212,"WLN: QR DG C1 E1","3, 5-Dimethyl-4-chlorophenol",CHEMBL398440,ZINC1132,DTXSID0032316,HMS502I03,KBio1_000801,KBio2_000598,KBio2_003166,KBio2_005734,KBio3
_001227,NINDS_000801,HMS1920K19,HMS2091C22,HMS2233N06,HMS3369I18,"Para Chloro Meta Xylenol (PCMX)",Pharmakon1600-01500182,"4-Chloro-3,5-dimethylphenol purum",HY-B1414,NSC-4971,"Name: 4-Chloro-3,5-dime
thylphenol",Tox21_111305,Tox21_302047,AC-265,ANW-38936,CCG-38943,NSC756683,s4518,STL183324,AKOS009159132,Tox21_111305_1,CS-4912,DB11121,MCULE-8065730786,NE10171,NSC-756683,IDI1_000801,NCGC00094614-01,
NCGC00094614-02,NCGC00094614-04,NCGC00094614-06,NCGC00255257-01,AK-36681,H323,LS-13415,SMR000059157,"4-Chloro-3,5-xylenol;p-Chloro-m-xylenol",SBI-0051310.P003,DB-028803,FT-0618059,ST50824606,A16004,C1
4715,D03473,AB00051942_07,Q426460,SR-01000778359,SR-01000778359-2,"4-Chloro-3,5-dimethylphenol, purum, >=98.0 (T)",BRD-K17223896-001-02-7,BRD-K17223896-001-06-8,F0001-2183,Z1235963354,"Chloroxylenol, 
British Pharmacopoeia (BP) Reference Standard","Chloroxylenol, United States Pharmacopeia (USP) Reference Standard",T0898,1500182,Chloroxylenol,CHLOROXYLENOL}

> <pdid>
PD002426

> <targets>
{}

> <classes>
{"topical and urinary antiseptic",antibacterial}

> <pubchem_cids>
{2723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17241

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Thioisonicotinamide

> <ctcr_id>
11308

> <supplier_cmpd_id>
T1365

> <smiles>
NC(=S)C1=CC=NC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thioisonicotinamide,2196-13-6,2196136,pyridine-4-carbothioamide,pyridine4carbothioamide,4-PYRIDINECARBOTHIOAMIDE,4PYRIDINECARBOTHIOAMIDE,Isothionicotinamide,4-Pyridylthiocarboxamide,4Pyridylthiocarbo
xamide,4-Pyridylthioamide,4Pyridylthioamide,Thio-4-pyridinecarboxamide,Thio4pyridinecarboxamide,"Isonicotinic acid thioamide","4-Pyridinecarboxamide, thio-","4Pyridinecarboxamide, thio",I,T1365}

> <pdid>
PD021257

> <targets>
{"Tubercle bacillus"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{2723788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8755   -8.2601    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2777   -8.2499    0.0000 C   0  0
    2.5736   -9.0048    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 10  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
 24  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17242

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Buparvaquone

> <ctcr_id>
12072

> <supplier_cmpd_id>
T4269

> <smiles>
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Buparvaquone,88426-33-9,88426339,"3-((4-tert-butylcyclohexyl)methyl)-4-hydroxynaphthalene-1,2-dione","3((4tertbutylcyclohexyl)methyl)4hydroxynaphthalene1,2dione",UNII-0354RT7LG4,UNII0354RT7LG4,Butale
x,CHEMBL3182074,"2-((4-(1,1-Dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione","2((4(1,1Dimethylethyl)cyclohexyl)methyl)3hydroxy1,4naphthalenedione",CHEMBL292009,0354RT7LG4,MMV689480,T42
69}

> <pdid>
PD012450

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{71768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  5
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1021    3.7352    0.0000 N   0  0
    3.7990    1.1203    0.0000 Ag  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  CHG  2   7  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17243

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Silver sulfadiazine

> <ctcr_id>
11217

> <supplier_cmpd_id>
T3279

> <smiles>
c1cnc(nc1)[N-]S(=O)(=O)c1ccc(cc1)N.[Ag+]

> <pd_targets>
{ALD,TGR,FFP,REP,HPGD,PYK,PKM,FOLP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","2.7.1.40 Pyruvate kinases","Viral protein targets","Prostaglandin synthases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Metabolism of carbohydrates","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Glucose metabolism","SA
RS-CoV-2 Infection","Biosynthesis of DHA-derived SPMs",Glycolysis,"SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of D-series resolvins","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"silver sulfadiazine",22199-08-2,22199082,"SULFADIAZINE SILVER",Flamazine,"Sulfadiazine silver salt",Silvadene,"Silver sulphadiazine",Thermazene,"Sulfadiazine, silver","silver sulfadiazinate",UNII-W4
6JY43EJR,UNIIW46JY43EJR,SSD,W46JY43EJR,silver;(4-aminophen,silver;(4aminophen,T3279,"Silver sulfadiazine"}

> <pdid>
PD009335

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{441244}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.2391   -0.8519    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    0.1233   -2.3813    0.0000 C   0  0
   -1.3692   -2.5388    0.0000 N   0  0
   -2.1139   -3.8253    0.0000 C   0  0
   -3.5769   -3.4942    0.0000 C   0  0
   -3.7141   -2.0005    0.0000 N   0  0
   -2.3359   -1.4084    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6449    3.9681    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.3296   -1.9396    0.0000 O   0  0
   -2.2393   -0.8534    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    2.9538    2.3210    0.0000 O   0  0
    3.7527   -0.1510    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 10  1  0
 13 14  2  0
 11 15  1  0
 15  2  1  0
 15 16  2  0
 15 17  2  0
  9 18  1  1
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17244

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Tazobactam acid

> <ctcr_id>
1097

> <supplier_cmpd_id>
T1262

> <smiles>
C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O

> <pd_targets>
{BLA,AMPC,BCL1,BLATEM-125,BLAGES-13,IMIA,BLATEM-1,PENP,BLA(BEL1),BLAUOE-1,BLAPER-2,PENB1,BLASCO-1,BLASHV-72,BLAZ}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"beta lactamase inhibitor"}

> <synonyms>
{Tazobactam,89786-04-9,"Tazobactam acid",Tazobactamum,YTR-830H,"YTR 830H",UNII-SE10G96M8W,CHEMBL404,CL-298741,"YTR 830",CHEBI:9421,SE10G96M8W,"CL 298,741","YTR 830 H","89786-04-9 (free acid)",SR-01000
872598,"Tazobactamum (INN-Latin)",YTR830H,"CCRIS 2203",YTR830,"Tazobactam,(S)","Tazobactam (USAN:USP:INN:BAN)","Cl 298741","BRN 4787943",CL298741,"Tazobactum (Free acid)","Tazobactam;Tazobactan acid",
"EC 618-303-7",BIDD:GT0212,SCHEMBL122302,CXA201,"Tazobactam (JP17/USP/INN)",DTXSID8023634,GTPL10789,HMS3714G17,BCP09757,EX-A1377,HY-B1418,ZINC3787060,BDBM50053173,MFCD00867002,s3077,AKOS015960801,AC-7
620,CCG-207890,CS-4914,DB01606,DS-8301,A-8312,C07771,D00660,T-1445,786T049,A843310,Q423376,"Tazobactam, Antibiotic for Culture Media Use Only",SR-01000872598-1,SR-01000872598-2,"89786-04-9, 89785-84-2
 (sodium salt)",BRD-K14312455-001-01-6,T1262,Prestw-1349}

> <pdid>
PD001674

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{123630}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -5.1925    1.5070    0.0000 Cl  0  0
   -7.7906    3.0071    0.0000 Cl  0  0
   -5.1924    7.5070    0.0000 Cl  0  0
   -2.5944    6.0070    0.0000 O   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17245

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Oxyclozanide

> <ctcr_id>
12073

> <supplier_cmpd_id>
T0955

> <smiles>
c1c(cc(c(c1Cl)O)NC(=O)c1c(c(cc(c1Cl)Cl)Cl)O)Cl

> <pd_targets>
{REP,HSPA5}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Infectious disease","Cellular responses to stress","SARS-CoV Infections","Cellular response to heat stress","SARS-CoV-2 Infection","Regulation of HSF
1-mediated heat shock response","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2277-92-1,"2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide",UNII-1QS9G4876X,Oxiclozanidum,Oxyclozanid,Zanil,Zanilox,1QS9G4876X,"ICI 46683",Diplin,Oxiclozanida,Oxyclozanidum,"Oxycl
ozanide (INN:BAN)","Oxyclozanidum (INN-Latin)","Oxiclozanida (INN-Spanish)",C13H6Cl5NO3,"CCRIS 5744","EINECS 218-904-0","ICI 46638","3,3',5,5',6-Pentachloro-2'-hydroxysalicylanilide","BRN 2014120","Be
nzamide, 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy-","Oxyclozanide (INN)","Oxyclozanide, 98","2,2'-Dihydroxy-3,3',5,5',6-pentachlorobenzanilide","3,3',5,5',6-Pentachloro-2,2'-dihydrox
ybenzanilide","3,5,6,3',5'-Pentachloro-2,2'-dihydroxybenzanilide","Salicylanilide, 3,3',5,5',6-pentachloro-2'-hydroxy-","Zanil (veterinay) (TN)",MLS006010020,SCHEMBL166224,CHEMBL2105450,"Benzanilide, 
2,2'-dihydroxy-3,3',5,5',6-pentachloro-",DTXSID50177312,ZINC2038733,MFCD00864507,s5017,AKOS015889853,CCG-268664,CS-3973,AS-12188,HY-17594,SMR004701204,AK00500084,FT-0603601,A16979,D08320,"Oxyclozanide
, VETRANAL(TM), analytical standard",277O921,A816351,SR-01000944913,J-014851,Q7115903,SR-01000944913-1,T0955,Oxyclozanide}

> <pdid>
PD000662

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{16779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    6.3990    2.2504    0.0000 Cl  0  0
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 17 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 15  1  0
 27 28  1  0
 28  5  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17246

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
Sarafloxacin hydrochloride

> <ctcr_id>
2383

> <supplier_cmpd_id>
T1107

> <smiles>
Cl.OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{LMNA,KDM4E,HSD17B10,ALDH1A1,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","M Phase","Branched-chain amino acid catabolism","Phase I - Functionalizatio
n of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Biosynthesis of 
D-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{SCHEMBL312072,AKOS026750026,"SARAFLOXACIN HYDROCHLORIDE",91296-87-6,91296876,"91296 87 6","Sarafloxacin HCl","Sarafloxacin (hydrochloride)",UNII-I36JP4Q9DF,UNIII36JP4Q9DF,"UNII I36JP4Q9DF",Saraflox,A
BBOTT-56620,ABBOTT56620,AB,1505314}

> <pdid>
PD013305

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{66650194,56207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
  -10.1554    1.9823    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
   -9.4550   -0.5995    0.0000 N   0  3
  -10.8786   -1.0720    0.0000 O   0  0
   -8.3343   -1.5966    0.0000 O   0  5
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 12  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17247

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
Benznidazole

> <ctcr_id>
11043

> <supplier_cmpd_id>
T4982

> <smiles>
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]

> <pd_targets>
{AMPC,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Cy
tochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{AS-68694,AS68694,QC-10765,QC10765,ST069365,CS-0013411,CS0013411,FT-0662547,FT0662547,BENZNIDAZOLE,22994-85-0,22994850,Radanil,Benznidazol,Benzonidazole,Benznidazolum,"Ro 07-1051","Ro 071051","1H-Imid
azole-1-acetamide, 2-nitro-N-(phenylmethyl)-","1HImidazole1acetamide, 2nitroN(phenylmethyl)",N-Benzyl-2-nitroimidazole-1-acetamide,NBenzyl2nitroimidazole1acetamide,N-Benzyl-2-nitro,NBenzyl2nitro,T4982
,Benznidazole}

> <pdid>
PD014256

> <targets>
{antiprotozoal,Antibiotic,Parasite}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{31593}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   13.2961    0.1084    0.0000 Na  0  3
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.7488   -2.7970    0.0000 C   0  0  1  0  0  0
    2.0479   -2.0470    0.0000 C   0  0
    3.0138   -2.3058    0.0000 O   0  0
    1.8122   -3.8510    0.0000 N   0  0
    3.2621   -3.4631    0.0000 C   0  0
    3.5209   -2.4972    0.0000 O   0  0
    4.3236   -4.5241    0.0000 C   0  0
    5.7734   -4.1362    0.0000 S   0  0
    6.8349   -5.1972    0.0000 C   0  0
    8.2847   -4.8093    0.0000 C   0  0  2  0  0  0
    9.3463   -5.8703    0.0000 C   0  0
   10.7953   -5.4826    0.0000 O   0  0
    8.9579   -7.3191    0.0000 O   0  0
    8.6731   -3.3604    0.0000 N   0  0
   -0.6994   -3.1785    0.0000 O   0  0
   -1.0886   -4.6271    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -0.0935    6.1100    0.0000 N   0  0
   -3.9443    5.6380    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  8 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  1
  8 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 27 31  1  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  2   1   1  34  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17248

> <plate>
PLATE 003

> <well>
D12

> <supplier_cmpd_name>
Cefminox Sodium

> <ctcr_id>
11232

> <supplier_cmpd_id>
T3263

> <smiles>
[Na+].N12C(=C(CS[C@@H]1[C@@](C2=O)(NC(=O)CSC[C@H](C(=O)O)N)OC)CSc1n(nnn1)C)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cefminox sodium",Meicelin,"Antibiotic MT-141","Antibiotic MT141",UNII-YNM4DBJ3N8,UNIIYNM4DBJ3N8,75498-96-3,75498963,YNM4DBJ3N8,"Cefminox (sodium)",Mt-141,Mt141,C16H20N7O7S3.Na,Alteporina,92636-39-0,
92636390,Tencef,"Cefminox sodium (JAN)","Cefminox,(S)",CHEBI:31371,8072AH,CCG-269966,CCG269966,H831,HY-128,HY128,T3263,"Cefminox Sodium"}

> <pdid>

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{23663397}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    4.0097   -3.2952    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17249

> <plate>
PLATE 003

> <well>
D13

> <supplier_cmpd_name>
Povidone-iodine

> <ctcr_id>
11165

> <supplier_cmpd_id>
T3114

> <smiles>
CCC(C)N1CCCC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OVIDONEIODIN,1-sec-butyl-2-pyrrolidinone,1secbutyl2pyrrolidinone,58244-30-7,58244307,1-sec-butyl-pyrrolidin-2-one,1secbutylpyrrolidin2one,1-butan-2-ylpyrrolidin-2-one,1butan2ylpyrrolidin2one,"2-Pyrro
lidinone, 1-(1-methylpropyl)-","2Pyrrolidinone, 1(1methylpropyl)","Povidone-iodine (PVP-I)","Povidoneiodine (PVPI)",SCHEMBL275373,DTXSID80475318,1-(1-methyl-propyl)-pyrrolidin-2-one,1(1methylpropyl)py
rrolidin2one,Poly(vinyl,T3114,Povidone-iodine}

> <pdid>
PD056425

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{11989721}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17250

> <plate>
PLATE 003

> <well>
D14

> <supplier_cmpd_name>
Butylparaben

> <ctcr_id>
4180

> <supplier_cmpd_id>
T0927

> <smiles>
CCCCOC(=O)c1ccc(O)cc1

> <pd_targets>
{ESR1,NR1H2,TSHR,CYP2C19,CYP2D6,LMNA,SMN1,LEF,MAPK1,CYP1A2}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Other nuclear protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Reader,Protease,Kinase,"Nuc
lear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Methyl-lysine/arginine binding protein","Metallo protease","Pro
tein Kinase","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group H","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P4
50 family 2D","Tudor domain","Metallo protease MAE clan","CMGC protein kinase group","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfa
mily 1 group H member 3","Cytochrome P450 2C19","Cytochrome P450 2D6","Metallo protease M34 family","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Steroid hormone receptors","1H. Liver X receptor-like receptors","Glycoprotein ho
rmone receptors","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","ERK s
ubfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Disease,Metabolism,"Cell Cycle","Metabolism of RNA","Immune System","RNA Polymerase II Transcription","Post-translational protein modificati
on","Infectious disease","Biological oxidations",Mitotic,"Metabolism of non-coding RNA","Innate Immune System","Generic Transcription Pathway",SUMOylation,"Leishmania infection","Phase I - Functionali
zation of compounds","M Phase","snRNP Assembly","Uptake and actions of bacterial toxins","Toll-like Receptor Cascades","Transcriptional regulation by RUNX1","SUMO E3 ligases SUMOylate target proteins"
,"Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Toll Like Receptor 5 (TLR5) Cascade"
,"RUNX1 regulates estrogen receptor mediated transcription","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase"
,"MyD88 cascade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Aromatic amines c
an be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW89,BUTYLPARABEN,"Butyl 4-hydroxybenzoate","Butyl 4hydroxybenzoate",94-26-8,94268,"Butyl paraben","Butyl p-hydroxybenzoate","Butyl phydroxybenzoate",Nipabutyl,Butoben,"Butyl chemosept","Butyl par
asept","Tegosept B","Butyl tegosept","Butyl butex","Tegosept Butyl","Aseptoform butyl","Preserval B","Butyl p",T0927,1505995,Prestw-894,Butylparaben,"BUTYL PARABEN"}

> <pdid>
PD000233

> <targets>
{}

> <classes>
{preservative,antifungal}

> <pubchem_cids>
{7184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    6.4678  -14.2657    0.0000 Cl  0  0
   10.2798   -6.3830    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17251

> <plate>
PLATE 003

> <well>
D15

> <supplier_cmpd_name>
Robenidine hydrochloride

> <ctcr_id>
11042

> <supplier_cmpd_id>
T2549

> <smiles>
c1(ccc(cc1)Cl)/C=N/NC(=N)N/N=C/c1ccc(cc1)Cl.Cl

> <pd_targets>
{RORC,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Robenidine HCl","25875-50-7 (HCl)","25875507 (HCl)","1,3-Bis((4-chlorobenzylidene)amino)guanidine monohydrochloride","1,3Bis((4chlorobenzylidene)amino)guanidine monohydrochloride",T2549,"Robenidine 
hydrochloride"}

> <pdid>
PD013564

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{68813768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.2545   -3.2015    0.0000 C   0  0
    1.8050   -3.5876    0.0000 C   0  0
    1.4151   -5.0360    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -2.9472    2.3279    0.0000 O   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -2.9153    5.3098    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0
   -2.6532    2.8970    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -6.0380    5.0521    0.0000 O   0  0
   -5.7536    2.4692    0.0000 N   0  0
   -7.2445    2.3041    0.0000 C   0  0
   -4.8655    1.2603    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17252

> <plate>
PLATE 003

> <well>
D16

> <supplier_cmpd_name>
Meropenem

> <ctcr_id>
1492

> <supplier_cmpd_id>
T0224

> <smiles>
CC(O)C1C2C(C)C(=C(N2C1=O)C(O)=O)SC3CNC(C3)C(=O)N(C)C

> <pd_targets>
{SKA,BLAVIM-2,"BLA OXA-48",BLANDM-1,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,LEF}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,Protease,"Serine protease","Metallo protease","Serine protease SE clan","Metallo protease MAE clan","Serine protease S11 family","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"SM 7338 trihydrate",96036-03-2,96036032,"SM 7338",CHEMBL71929,HMS3393G08,HMS3654F21,s1381,STL484302,AKOS015894949,CCG-268443,CCG268443,NCGC00346518-01,NCGC0034651801,NCGC00346518-02,NCGC0034651802,A
B0202310,DB-014847,DB014847,FT-0630992,FT0630992,SW220227-1,SW2202271,AB01566815_01,AB0156681501,AB01566815-01,"AB01566815 01",STL454219,FT-0631096,FT0631096,T0224,S1381,Meropenem}

> <pdid>
PD001697

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3874387,59032340}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    8.7484   -1.3371    0.0000 Na  0  3
    6.1085   -6.9200    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -7.0621    0.6896    0.0000 N   0  0
   -8.5291    0.9343    0.0000 C   0  0
   -9.2051   -0.4048    0.0000 N   0  0
   -8.1405   -1.4615    0.0000 N   0  0
   -6.8065   -0.7755    0.0000 N   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  5
    3.8983    0.7459    0.0000 O   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 14 24  1  0
 24 10  1  0
 24 25  2  0
  9 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  2  0
 29 30  1  0
 30  3  2  0
M  CHG  2   1   1  27  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17253

> <plate>
PLATE 003

> <well>
D17

> <supplier_cmpd_name>
Cefazolin sodium salt

> <ctcr_id>
1920

> <supplier_cmpd_id>
T0953

> <smiles>
[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{27164-46-1,27164461,"CEFAZOLIN SODIUM","Cefazolin sodium salt","Cefazoline sodium",Ancef,Kefzol,"Sodium cephazolin",Zolicef,"Sodium cefazolin",Cefazil,Totacef,"Cefazolin (sodium)","Monosodium cefazol
in","CEFAZOLIN AND DEXTROSE",Firmacef,Liv,1500164,Prestw-736}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{102090458,23675322}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17254

> <plate>
PLATE 003

> <well>
D18

> <supplier_cmpd_name>
Aminothiazole

> <ctcr_id>
5501

> <supplier_cmpd_id>
T0495

> <smiles>
Nc1sccn1

> <pd_targets>
{TSHR,HSD17B10,NOS1,NOS2,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","L-Arginine turnover","Glycoprotein hormone receptors","Nitric oxide synthases"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Infectious disease","Metabolism of amino acids and derivatives","Platelet homeostasis","Biological oxidations","Leishmania infection","Branched-chain amino acid catabol
ism","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Response of Mtb to ph
agocytosis","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","Suppression of phagosomal maturation","ADORA2B mediated anti-inflammatory cytokines production","I
nhibition of nitric oxide production"}

> <broad_targets>
{NOS2}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{2-AMINOTHIAZOLE,2AMINOTHIAZOLE,aminothiazole,96-50-4,96504,thiazol-2-amine,thiazol2amine,2-Thiazolamine,2Thiazolamine,"1,3-Thiazol-2-amine","1,3Thiazol2amine",2-Thiazolylamine,2Thiazolylamine,Abadole
,Abadol,Basedol,2-Thiazylamine,2Thiazylamine,4-Thiazolin-2-onimine,4Thiazolin2onimine,"2-Amino-1,3-thiazole","2Amino1,3thiazole",Aminothiazol,Aminothiazolum,Aminotiazol,Thiazole,2-amino,2amino,T0495,S
4198,Aminothiazole}

> <pdid>
PD001106

> <targets>
{Others,Bacterial,Fungal,Virus Protease}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{2155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17255

> <plate>
PLATE 003

> <well>
D19

> <supplier_cmpd_name>
Clopidol

> <ctcr_id>
4845

> <supplier_cmpd_id>
T1044

> <smiles>
Cc1nc(C)c(Cl)c(O)c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00095166-02,NCGC0009516602,"NCGC00095166 02",Clopidol,2971-90-6,2971906,"2971 90 6","3,5-dichloro-2,6-dimethylpyridin-4-ol","3,5dichloro2,6dimethylpyridin4ol","3,5 dichloro 2,6 dimethylpyridin 4 
ol",Meticlorpindol,Coyden,"Coccidiostat C",Meti,1505319,CLOPIDOL}

> <pdid>
PD000943

> <targets>
{}

> <classes>
{coccidiostat,antiplatelet}

> <pubchem_cids>
{18087}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   10.2865   -1.1327    0.0000 Na  0  3
    7.7858   -6.0150    0.0000 N   0  0
    6.4883   -5.2623    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17256

> <plate>
PLATE 003

> <well>
D20

> <supplier_cmpd_name>
Sulfaquinoxaline sodium

> <ctcr_id>
11071

> <supplier_cmpd_id>
T0917

> <smiles>
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1nc2ccccc2nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium (4-aminophenyl)sulfonyl-quinoxalin-2-yl-azanide","sodium (4aminophenyl)sulfonylquinoxalin2ylazanide","SULFAQUINOXALINE SODIUM",967-80-6,967806,"Sulfaquinoxaline sodium salt","Sulfquinoxaline 
sodium","Sulfaquinoxaline (sodium salt)",Benzenesulfonamide,4-amino-N-2-quinoxalinyl-,4aminoN2quinoxalinyl,T0917,"Sulfaquinoxaline sodium"}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3693427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17257

> <plate>
PLATE 003

> <well>
D21

> <supplier_cmpd_name>
Alkomide

> <ctcr_id>
1584

> <supplier_cmpd_id>
T0390

> <smiles>
NC(=O)c1ccc(cc1Cl)[N+]([O-])=O

> <pd_targets>
{KMT2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{aklomide,2-Chloro-4-nitrobenzamide,2Chloro4nitrobenzamide,3011-89-0,3011890,Aklomix,Alkomide,Clomide,"Benzamide, 2-chloro-4-nitro-","Benzamide, 2chloro4nitro","component of Aklomix","component of Nov
astat-W","component of NovastatW",UNII-B0E341RA20,UNIIB0E341RA20,"2-CHLORO-4-NITRO BENZAMIDE","2CHLORO4NITRO BENZAMIDE",MFCD00017119,"NSC 191832",B0E341RA20,NCGC00094557-0,NCGC000945570,T0390,1503014,
AKLOMIDE}

> <pdid>
PD001107

> <targets>
{}

> <classes>
{coccidiostat,antiprotozoal}

> <pubchem_cids>
{2075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 As  0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17258

> <plate>
PLATE 003

> <well>
D22

> <supplier_cmpd_name>
4-Aminophenylarsonic acid

> <ctcr_id>
4238

> <supplier_cmpd_id>
T2224

> <smiles>
Nc1ccc(cc1)[As](O)(O)=O

> <pd_targets>
{TSHR,TGR,KDM4E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Eraser,"Peptide receptor (family A GPCR)","Lysine demethylase","Glycohormone receptor","Jumonji domain-containi
ng"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{LYZ}

> <broad_moa>
{}

> <synonyms>
{"ARSANILIC ACID","p-Arsanilic acid","pArsanilic acid",98-50-0,98500,"(4-Aminophenyl)arsonic acid","(4Aminophenyl)arsonic acid","4-Arsanilic acid","4Arsanilic acid","4-Aminobenzenearsonic acid","4Amin
obenzenearsonic acid","4-AMINOPHENYLARSONIC ACID","4AMINOPHENYLARSONIC ACID","Atoxylic acid","p-Aminobenzenearsonic acid","pAminobenzenearsonic acid","Aminophenylarsine acid",p-Anilinearsonic,pAniline
arsonic,T2224,1505652,"4-Aminophenylarsonic acid"}

> <pdid>
PD000346

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6432805,7389}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7912   -6.0075    0.0000 C   0  0
    7.7921   -7.5075    0.0000 F   0  0
    9.0900   -5.2571    0.0000 F   0  0
    9.0906   -6.7569    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17259

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
TFAP

> <ctcr_id>
12074

> <supplier_cmpd_id>
T4643

> <smiles>
O=C(Nc1ccc(N)cn1)c2ccc(cc2)C(F)(F)F

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TFAP,1011244-68-0,1011244680,N-(5-aminopyridin-2-yl)-4-(trifluoromethyl)benzamide,N(5aminopyridin2yl)4(trifluoromethyl)benzamide,CHEMBL409023,N-(5-amino-2-pyridinyl)-4-(trifluoromethyl)-benzamide,N(5
amino2pyridinyl)4(trifluoromethyl)benzamide,"COX-1 Inhibitor IVTFAP","COX1 Inhibitor IVTFAP",SCHEMBL13428699,BCP30148,EX-A1925,EXA1925,BDBM50376381,MFCD12463359,s6780,AS-68978,AS68978,HY-112731,HY1127
31,AK,T4643}

> <pdid>
PD094728

> <targets>
{COX-1,COX,Endogenous Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24752865}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.4358    4.1102    0.0000 Cl  0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
 10 19  2  0
 19  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17260

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
Carprofen

> <ctcr_id>
4833

> <supplier_cmpd_id>
T1325

> <smiles>
CC(C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1

> <pd_targets>
{PTGS2,PTGS1,MAPT,FAAH,C5,KMT2A,MEN1,AMPC,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Secreted protein","Epigenetic regulator",Transporter,Oxidoreductase,Hydrolase,Reader,"Primary active transporter",Bromodomain,"ATP-binding cassette","ABCC subfamily"
}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Endocannabinoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"<i>N</i>-Acylethanolamine turnover","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Bio
synthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Response to elevated platelet c
ytosolic Ca2+","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","
Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","Peptide ligand-binding receptors","Activation of AMPK downstream of NMDARs
"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{53716-49-7,53716497,"2-(6-Chloro-9H-carbazol-2-yl)propanoic acid","2(6Chloro9Hcarbazol2yl)propanoic acid",Rimadyl,Imadyl,Ridamyl,Carprofene,Carprofeno,Carprofenum,"Carprofene (INN-French)","Carprofen
e (INNFrench)","Carprofenum (INN-Latin)","Carprofenum (INNLatin)","6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid","6Chloroalphamethyl9Hcarbazole2acetic acid","Carprofeno (INN-S","Carprofeno (INNS",
T1325,1502006,Prestw-1261,Carprofen,CARPROFEN}

> <pdid>
PD001437

> <targets>
{Autophagy,COX,FAAH}

> <classes>
{analgesic,antiinflammatory,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{2581}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17261

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Acetaminophen

> <ctcr_id>
2187

> <supplier_cmpd_id>
T0065

> <smiles>
CC(=O)Nc1ccc(O)cc1

> <pd_targets>
{CA13,ALOX5AP,CA2,ALDH1A1,PTGS2,CA1,CA12,CA3,MAPT,CA9,CYP1A1,ALOX15,CA15,KMT2A,MEN1,CA7,MB,TSHR,CYP3A4,CA14,CA4,PTGS1,TRPV1,FAAH,PTGES3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Ion channel",Lyase,Oxidoreductase,"Cytochrome P450",Reader,"Family A G protein-coupled receptor","V
oltage-gated ion channel",Hydrolase,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 
1A","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Endocannabinoid turnover",Cyclooxygenase,"CY
P1 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP3 family","Transient Receptor Potential channels","<i>N</i>-Acylethanolamine turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Neuronal System","Cellular responses to external stimuli",Disease,"Reversible hydration of carbon dioxide","Metabolism of lipids","O2/CO2 ex
change in erythrocytes","Biological oxidations","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular responses to stress","Intracellular oxygen transport","Infectiou
s disease","Ion channel transport","Fatty acid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving
 mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Leishmania infection","Stimuli-sensing channels","Cellu
lar response to heat stress","Arachidonic acid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Activation of NMDA receptors and postsynaptic event
s","Regulation of gene expression by Hypoxia-inducible Factor","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","TRP channels
","HSF1-dependent transactivation","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of DPAn-3 SPMs","Interleukin-12 signaling","Post NMDA receptor activation events",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Attenuation phase","Gene and protein expression by JAK-STAT sig
naling after Interleukin-12 stimulation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","
Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{FAAH,PTGS1,PTGS2,TRPV1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{acetaminophen,Paracetamol,4-Acetamidophenol,4Acetamidophenol,103-90-2,103902,N-(4-Hydroxyphenyl)acetamide,N(4Hydroxyphenyl)acetamide,Tylenol,APAP,Panadol,Acetaminofen,Datril,N-Acetyl-p-aminophenol,NA
cetylpaminophenol,p-Hydroxyacetanilide,pHydroxyacetanilide,4'-Hydroxyacetanilide,4'Hydroxyacetanilide,p-Acetamidophenol,pAcetamidophenol,Algotropyl,Lonarid,Naprinol,p-Acet,pAcet,T0065,1500101,Prestw-8
68,Acetaminophen,ACETAMINOPHEN}

> <pdid>
PD002492

> <targets>
{COX,Endogenous Metabolite,Histone Acetyltransferase}

> <classes>
{analgesic,antipyretic,Epigenetics,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1983}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 38  0  0  0  0            999 V2000
   21.6880   -2.2520    0.0000 O   0  0
   19.1880   -2.2520    0.0000 O   0  0
   16.6880   -2.2520    0.0000 Ca  0  2
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  5
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   14.1874   -0.7553    0.0000 C   0  0
   12.8870   -1.5031    0.0000 C   0  0
   12.8849   -3.0039    0.0000 C   0  0
   11.5846   -3.7516    0.0000 O   0  5
   14.1824   -3.7566    0.0000 O   0  0
   11.5888   -0.7500    0.0000 C   0  0
   11.5888    0.7500    0.0000 C   0  0
   10.2898    1.5000    0.0000 C   0  0
    8.9907    0.7500    0.0000 C   0  0
    8.9907   -0.7500    0.0000 C   0  0
    7.6925   -1.5031    0.0000 O   0  0
    7.6947   -3.0039    0.0000 C   0  0
    6.3982   -3.7585    0.0000 C   0  0
    6.4034   -5.2585    0.0000 C   0  0
    7.7051   -6.0040    0.0000 C   0  0
    9.0015   -5.2495    0.0000 C   0  0
    8.9963   -3.7495    0.0000 C   0  0
   10.2898   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  2  0
 21  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  2  0
 39 27  1  0
M  CHG  3   3   2   7  -1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17262

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Fenoprofen calcium dihydrate

> <ctcr_id>
5936

> <supplier_cmpd_id>
T0184

> <smiles>
O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c3cccc(Oc4ccccc4)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fenoprofen calcium salt dihydrate","Fenoprofen (Calcium hydrate)",71720-56-4,71720564,"Fenoprofen calcium salt hydrate","Feneprofen calcium salt dihydrate",C30H30CaO8,MFCD00242722,AKOS025311090,CCG-
270042,CCG270042,M446,"Fenoprofen calcium dihy",T0184,Prestw-754,S3027,"Fenoprofen calcium dihydrate","Fenoprofen calcium hydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{44119558,64747}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -6.3509   -2.2515    0.0000 C   0  0
   -6.8167   -0.8257    0.0000 O   0  0
   -7.3538   -3.3681    0.0000 C   0  0
   -8.8220   -3.0611    0.0000 C   0  0
   -9.8221   -4.1791    0.0000 C   0  0
   -9.3539   -5.6042    0.0000 C   0  0
   -7.8856   -5.9113    0.0000 C   0  0
   -6.8856   -4.7932    0.0000 C   0  0
  -10.3539   -6.7222    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847    6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  5  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  7 21  1  6
  4 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  1
 29 30  1  0
 26 31  1  6
 25 32  1  1
 24 33  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17263

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Agnuside

> <ctcr_id>
12075

> <supplier_cmpd_id>
T3868

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Agnuside,"Buddlejoside A",11027-63-7,11027637,Agnoside,"(-)-Buddlejoside A","()Buddlejoside A",UNII-JB24Q0OT9G,UNIIJB24Q0OT9G,JB24Q0OT9G,SCHEMBL382107,CHEBI:2515,CHEMBL483223,MEGxp0_000767,MEGxp00007
67,MEGxp0-000767,"MEGxp0 000767",ACon1_000039,ACon1000039,ACon1-000039,"ACon1 000039",DTXSID10149191,HY-N2518,HYN2518,ZINC4098330,MFCD00210471,AKOS015896848,MCULE-5798828443,MCULE5798828443,NCGC001,T3
868}

> <pdid>
PD078051

> <targets>
{COX-2,P-gp?(P-glycoprotein)}

> <classes>
{Immunology/Inflammation,"Membrane transporter/Ion channel"}

> <pubchem_cids>
{442416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  6  1  0
 15 16  2  0
 16  3  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17264

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Indometacin

> <ctcr_id>
5203

> <supplier_cmpd_id>
T0458

> <smiles>
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3

> <pd_targets>
{PTGDR2,PPARG,PTGS2,PTGS1,AKR1B1,DHRS9,PTGER2,LMNA,HIF1A,CYP2D6,CYP1A2,AKR1C3,ABCB11,CXCL8,ALB,NOS2,CYP2C9,ABCB1,MT-CO2,MAPT,PMP22,GLO1,ALOX5,TBXAS1,PTGDS,PTGER3,AKR1C2,AKR1C4,KDM4E,ALD,RORC,NPSR1,SLC
O1B1,PON1,SLC22A8,NAPRT,ABCC4,SLC22A6,PTGES,GPR17,ABCC1,AR,SLCO1B3,ABCC3,MTOR,SLC46A1,PLA2G2A,PTGR2,PPARA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Family A G protein-co
upled receptor","Nuclear receptor",Oxidoreductase,"Cytochrome P450","Primary active transporter",Protease,Lyase,Isomerase,Eraser,"Electrochemical transporter",Hydrolase,Ligase,Kinase,"Small molecule r
eceptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","ATP-binding cassette","Cysteine protease","Oxidoreduction-driven transporters","C
ytochrome P450 family 5","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Protein Kinase","Lipid-like ligand recepto
r (family A GPCR)","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 2C","Cyto
chrome P450 family 5A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting polypeptides
","SLC22 family of organic cation and anion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 3 group C","Atypical protein kinase group","SLC46 family of folate transporters","Prostan
oid receptor","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2D6","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 2C9","Cytochrome P450 5A1","Nuclear ho
rmone receptor subfamily 1 group F member 3","Neuropeptide receptor","Leukotriene receptor","Nuclear hormone receptor subfamily 3 group C member 4","Atypical protein kinase PIKK family","Nuclear hormo
ne receptor subfamily 1 group C member 1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","1.-.-.- Oxidoreductases","Cytochrome P450","ATP-binding cassette transporter family","L
-Arginine turnover","Chromatin modifying enzymes","SLC superfamily of solute carriers","Paraoxonase (PON) family","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Prostanoid receptors","1C. Pero
xisome proliferator-activated receptors",Cyclooxygenase,"CYP2 family: drug metabolising subset","CYP1 family","Prostaglandin synthases","ABCB subfamily","Nitric oxide synthases",Lipoxygenases,CYP5,"CY
P7 and CYP8 families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides","SLC22 family of organic c
ation and anion transporters","ABCC subfamily","Orphan and other 7TM receptors","Steroid hormone receptors",Atypical,"SLC46 family of folate transporters","Phospholipase A<sub>2</sub>","Organic anion 
transporters (OATs)","Class A Orphans","3C. 3-Ketosteroid receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Cellular responses to external stimuli","Neuronal System","Developmental Biology","Transport of small molecule
s",Hemostasis,"Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease",Mitotic,"Cellular responses to stress","Biological oxidations","Abacavir transport and m
etabolism","Transmission across Chemical Synapses","Nervous system development","The citric acid (TCA) cycle and respiratory electron transport","SLC-mediated transmembrane transport","Metabolism of v
itamins and cofactors","Platelet activation","signaling and aggregation","GPCR ligand binding","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid m
etabolism","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Infection with Mycobacteriu
m tuberculosis","Abacavir transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Pyruvate metaboli
sm and Citric Acid (TCA) cycle","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","Response to elevated platelet cytosol
ic Ca2+","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Metabolism of steroid 
hormones","G alpha (i) signalling events","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochr
ome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Response of Mtb to phagocytosis","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events
","Pyruvate metabolism","Transcriptional regulation by RUNX3","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Platelet degranulation","Transcriptional regulation by RUNX2","Metabo
lism of folate and pterines","Glycerophospholipid biosynthesis","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Eicosanoid ligand-binding receptors","MECP2 regulates transcription factors",
"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Pregnenolone biosynthesis","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite 
infection","Mitotic Anaphase",Xenobiotics,"Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","Recycling of bile acids and salts","Suppression of phagosomal maturation","TP53 R
egulates Metabolic Genes","Post NMDA receptor activation events",Eicosanoids,"RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 5-eicosatetraenoic acids","Organic anion transport","Nic
otinamide salvaging","Synthesis of Leukotrienes (LT) and Eoxins (EX)","RUNX2 regulates bone development","Regulation of TP53 Activity","Acyl chain remodelling of PC","Activation of gene expression by 
SREBF (SREBP)","Prostanoid ligand receptors","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Synthesis of bile acids and bile salts via 7alpha-h
ydroxycholesterol","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived 13-series resolvins","Leukotr
iene receptors","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{GLO1,PLA2G2A,PPARA,PPARG,PTGDR2,PTGR2,PTGS1,PTGS2,SLC46A1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW27,indomethacin,53-86-1,53861,indometacin,Indocin,Indometacine,Indomethacine,Indocid,Metindol,Amuno,Indomethazine,Imbrilon,Tannex,Indomethacinum,Artracin,Artrinovo,Artrivia,Confortid,Idomethine,
Indomecol,Indoptic,Indoptol,Inflazon,Infrocin,Metartril,Met,T0458,1500350,Prestw-272,Indometacin,INDOMETHACIN,Indomethacin}

> <pdid>
PD002292

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{3715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 N   0  0
    1.7932   -8.3203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17265

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Zileuton

> <ctcr_id>
6917

> <supplier_cmpd_id>
T0477

> <smiles>
CC(N(O)C(N)=O)c1sc2ccccc2c1

> <pd_targets>
{PTGES,ALOX5,ALOX5AP,ALOX15,LTA4H,LMNA,ALOX12,LTB4R,EPHX2,GAA,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor",Isomerase,Oxidoreductase,Protease,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Metallo protease","Sm
all molecule receptor (family A GPCR)","Serine protease","Cytochrome P450 family 1","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Serine protease SC clan","Cytochrome P450 
family 1A","Metallo protease M1 family","Leukotriene receptor","Serine protease S33 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Peptidases and proteinases","G protein-coupled receptors",Hydrolases,"3.2.1.- Glycosidases","Cytochrome P450","Prostaglandin synthases",Lipoxygenases,"MA: Met
allo (M) Peptidases","Leukotriene receptors","CYP1 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Metabolism of lipids",Mitotic,"Signaling by GPCR","Diseases of metabolism","Biological oxidations","Fatty acid metabolism","Biosynthesis of spec
ialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of aspirin-triggered D-series resolvins","Mitotic Anaphase",
"Eicosanoid ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)",Xenobiotics,"Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived maresins","Leukotriene receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","In
itiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"leukotriene synthesis inhibitor","lipoxygenase inhibitor"}

> <synonyms>
{CCG-213571,CCG213571,CS-1563,CS1563,ZILEUTON,111406-87-2,111406872,Zyflo,Leutrol,1-(1-(Benzo(b)thiophen-2-yl)ethyl)-1-hydroxyurea,1(1(Benzo(b)thiophen2yl)ethyl)1hydroxyurea,Zileutonum,"Abbott 64077",
"Zileutonum (INN-Latin)","Zileutonum (INNLatin)",1-(1-(1-benzothiophen-2-yl)ethyl)-1-hydroxyurea,1(1(1benzothiophen2yl)ethyl)1hydroxyurea,A-64077,A64077,N-(1-Benzo(b)thien-2-ylethyl)-N-hydr,N(1Benzo(b
)thien2ylethyl)Nhydr,T0477,SAM001246738,1505906,Prestw-1365,Zileuton,CPD000466377}

> <pdid>
PD000269

> <targets>
{Ferroptosis,Lipoxygenase}

> <classes>
{5-lipoxygenase inhibitor,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{60490}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -1.1267    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17266

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Sodium salicylate

> <ctcr_id>
189

> <supplier_cmpd_id>
T0335

> <smiles>
[Na+].Oc1ccccc1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"salicylate de sodium",SCHEMBL8922293,HMS500P03,"Sodium salicylate",54-21-7,54217,"Sodium 2-hydroxybenzoate","Sodium 2hydroxybenzoate",Salsonin,Clin,Enterosalicyl,Enterosalil,Entrosalyl,Glutosalyl,Ke
rasalicyl,Magsalyl,Alysine,Aroall,Kerosal,Nadisal,Salisod,"Benzoic a",T0335,1500533,"SODIUM SALICYLATE"}

> <pdid>
PD001760

> <targets>
{}

> <classes>
{keratolytic}

> <pubchem_cids>
{23698465,16760658}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 C   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5164    8.2430    0.0000 C   0  0
   -6.5219    9.7438    0.0000 C   0  0
   -7.8239   10.4903    0.0000 C   0  0
   -7.8294   11.9911    0.0000 C   0  0
   -9.1307   12.7372    0.0000 O   0  0
   -6.5329   12.7454    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10  2  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17267

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
Seratrodast

> <ctcr_id>
10959

> <supplier_cmpd_id>
T0212

> <smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)c1cc(CCCCCCC(=O)O)ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2320856-63-9,2320856639,AKOS015950828,ZINC100084544,T0212,Seratrodast}

> <pdid>
PD055214

> <targets>
{COX,TXA2R}

> <classes>
{Immunology/Inflammation,Metabolism,Neuroscience}

> <pubchem_cids>
{51346749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   10.5893   -0.2024    0.0000 Na  0  3
    8.0893   -0.2024    0.0000 Na  0  3
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.7235   -8.0679    0.0000 P   0  0
   -2.1965   -7.7844    0.0000 O   0  5
   -1.7057   -9.2016    0.0000 O   0  5
   -0.2330   -9.4854    0.0000 O   0  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 10  1  0
 16 17  1  6
 16 18  1  0
 18  7  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  1  6
 23 25  1  0
 25  4  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
M  CHG  4   1   1   2   1  32  -1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17268

> <plate>
PLATE 003

> <well>
E12

> <supplier_cmpd_name>
Dexamethasone Sodium Phosphate

> <ctcr_id>
2918

> <supplier_cmpd_id>
T6465

> <smiles>
[Na+].[Na+].C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3264I13,CCG-213535,CCG213535,T6465,1505725,"Dexamethasone Sodium Phosphate","BETAMETHAZONE SODIUM PHOSPHATE"}

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45006165}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  3  0
M  CHG  2   8   1   9  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17269

> <plate>
PLATE 003

> <well>
E13

> <supplier_cmpd_name>
AG 126

> <ctcr_id>
4689

> <supplier_cmpd_id>
T4092

> <smiles>
Oc1cc(ccc1[N+]([O-])=O)C=C(C#N)C#N

> <pd_targets>
{HSD17B10,PYK,MAPT,ALDH1A1,FFP,POLB,ALD,BLM,CYP2C9,KDM4E,RORC,TDP1,LMNA,RECQL,HPGD,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein",Oxidoreductase,Transferase,"Cytochrome P450",Eraser,"Nuclear receptor",Hydrolase,"Cytochrome P45
0 family 2","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","Jumonji domain-containing","Nuclear hormone r
eceptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","1F. Retin
oic acid-related orphans","Prostaglandin synthases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Gene expression (Transcription)","Cell Cycle","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","B
ase Excision Repair","DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of lipids","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynapt
ic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Generic Transcription Pathway","Nonhomologous End-Joining (NHEJ)"
,"M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide pa
tch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Met
aphase and Anaphase","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)",Xenobiotics
,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairi
ng and Strand Exchange","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Presynaptic phase 
of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G12,118409-62-4,118409624,AG-126,AG126,"AG 126","Tyrphostin AG 126",ag126,alpha-Cyano-(3-hydroxy-4-nitro)cinnamonitrile,alphaCyano(3hydroxy4nitro)cinnamonitrile,"Tyrphostin AG126",UNII-7YA4AMD1JC,UNI
I7YA4AMD1JC,2-((3-hydroxy-4-nitrophenyl)methylidene)propanedinitrile,2((3hydroxy4nitrophenyl)methylidene)propanedinitrile,7YA4AMD1JC,Propanedinitrile,((3-hydroxy-4-nitrophenyl),((3hydroxy4nitrophenyl)
,T4092,EI-263}

> <pdid>
PD014824

> <targets>
{IRAK,ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{2046}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17270

> <plate>
PLATE 003

> <well>
E14

> <supplier_cmpd_name>
Sasapyrine

> <ctcr_id>
3963

> <supplier_cmpd_id>
T0498

> <smiles>
OC(=O)c1ccccc1OC(=O)c2ccccc2O

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Ethanol oxida
tion","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandin
s (PG) and Thromboxanes (TX)"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{sasapyrine,552-94-3,552943,"Salicylsalicylic acid","Disalicylic acid",Disalcid,"2-Carboxyphenyl salicylate","2Carboxyphenyl salicylate",Sasapyrinum,Saloxium,"Salicyloylsalicylic acid",Diacesal,Diplos
al,Sasapirin,Sasapyrin,Disalyl,Nobacid,Salical,Salina,Salysal,o-Salicy,oSalicy,T0498,200331,Sasapyrine,SALSALATE}

> <pdid>
PD002223

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5161}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -4.3532   -1.3016    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1063   -0.0094    0.0000 O   0  0
   -8.1022   -2.6072    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 S   0  0
   -2.1890   -3.7554    0.0000 C   0  0
   -2.6552   -5.1812    0.0000 C   0  0
   -0.7211   -3.4468    0.0000 C   0  0
   -1.1876   -4.8722    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31  7  1  0
 31 32  2  0
 32  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17271

> <plate>
PLATE 003

> <well>
E15

> <supplier_cmpd_name>
MK-886

> <ctcr_id>
6219

> <supplier_cmpd_id>
T6893

> <smiles>
CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1

> <pd_targets>
{ALOX5AP,PTGES,PTGS1,MAPT,KMT2A,MEN1,BLM,REP,ALOX5,PTGES2,ALOX15,NPSR1,CYP2C9,TP53,CYP3A4,MAPK1,SKA,PTGS2,KDM4E,RORC,HPGD,POLB,CYP1A2,HSD17B10,PPARA,RECQL,ALD,LEF,USP2,LMNA,HIF1A,THPO,FTL,NFO,TBXAS1,A
PEX1,CASP7,CYP2C19,NFKB1,TSHR,AMPC,CHRM1,PMP22,GMNN,MPEG1,MTOR}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other nuclear protein","Unclassified protein",Isomerase,Oxidoreductase,Reader,Transferase,"Family A
 G protein-coupled receptor","Cytochrome P450",Kinase,Eraser,"Nuclear receptor",Protease,Hydrolase,Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3",
"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Cytochrome P450 family 5","Small molecule receptor (fami
ly A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group C","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 family 5A","Cysteine protease CD clan","
Glycohormone receptor","Monoamine receptor","Atypical protein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group C member 1","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A fami
ly","Cytochrome P450 5A1","Cysteine protease C14 family","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover","Anti-infective targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Nuclear 
hormone receptors","Peptidases and proteinases","Prostaglandin synthases",Cyclooxygenase,"Viral protein targets",Lipoxygenases,"Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 f
amily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP1 family","2.1.1.43 Histone methyltransferases (HMTs)","1C. Peroxisome p
roliferator-activated receptors","CA: Cysteine (C) Peptidases",CYP5,"CYP7 and CYP8 families","CD: Cysteine (C) Peptidases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",Atypi
cal,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","C14: Caspase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ER
K subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair",Disease,"Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Hemostasis,"Vesicle-mediated transport","Prog
rammed Cell Death","Signal Transduction","Developmental Biology","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Biological oxidat
ions","Cell Cycle Checkpoints","Innate Immune System","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of amino acids and derivatives",Mitotic,"Cellular responses to stress","Plate
let activation","signaling and aggregation","Membrane Trafficking",Apoptosis,"Cytokine Signaling in Immune system","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Neurotransm
itter receptors and postsynaptic signal transmission","Homology Directed Repair","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Fun
ctionalization of compounds","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism",
"Metabolism of steroids","Uptake and actions of bacterial toxins","M Phase","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","trans-Golgi Network Vesicle Budding","Intrinsic Path
way for Apoptosis","Signaling by Interleukins","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Arachidonic acid metabolis
m","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Leish
mania parasite growth and survival","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX1","Regulation of cholesterol biosynthesis by SRE
BP (SREBF)","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Go
lgi Associated Vesicle Biogenesis","Apoptotic factor-mediated response","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Synthesis of 5-eicosatetraenoic acids
","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Biosyn
thesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on pl
asma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","RUNX1 regulates genes involved in megakaryocy
te differentiation and platelet function","Activation of gene expression by SREBF (SREBP)","Regulation of TP53 Activity","Mitotic Anaphase",Eicosanoids,"Cytochrome c-mediated apoptotic response","Inte
rleukin-1 signaling","Amine ligand-binding receptors","Activation of the pre-replicative complex","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Replication of
 the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1
 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Deg
radation","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Presynapti
c phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{SR-01000076049,SR01000076049,NCGC00025106-01,NCGC0002510601,MK-886,MK886,118414-82-7,118414827,"MK 886",UNII-080626SQ8C,UNII080626SQ8C,"L-663,536","L663,536",CHEMBL29097,CHEBI:75390,"L 663536","MK-88
6 (L-663,536)","MK886 (L663,536)",L-663536,L663536,080626SQ8C,SMR000466278,Tocris-1311,Tocris1311,Curator_000017,Curator000017,Curator-000017,"Curator 000017",Lopac0_000774,Lopac0000774,Lopac0-000774,
"Lopac0 000774",cc-719,cc719,MLS000758280,T6893,SAM001247075,CPD000466278}

> <pdid>
PD003183

> <targets>
{Apoptosis,FLAP,Leukotriene Receptor,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3651377}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -3.8890   -6.7578    0.0000 N   0  0
   -5.1944   -3.0089    0.0000 C   0  0
   -6.4947   -2.2611    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  6 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17272

> <plate>
PLATE 003

> <well>
E16

> <supplier_cmpd_name>
CCCP

> <ctcr_id>
12076

> <supplier_cmpd_id>
T7081

> <smiles>
Clc1cccc(NN=C(C#N)C#N)c1

> <pd_targets>
{TSHR,MAPT,RORC,FTL,LEF,CYP3A4,FFP,ALD,ALOX15,KMT2A,MEN1,HSD17B10,CISD1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Transcription factor","Unclassified protein",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Protease,"Cytochrome
 P450",Transferase,Oxidoreductase,Reader,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Cysteine protease",Bromodomain,"Glycoh
ormone receptor","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member
 3","Metallo protease M34 family","Cytochrome P450 3A4","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","CYP3 family",
Lipoxygenases}

> <pathway_reactome>
{Disease,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport",Metabolism,"Infectious disease","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Mem
brane Trafficking","Metabolism of lipids","Metabolism of amino acids and derivatives","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pa
thway","trans-Golgi Network Vesicle Budding","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania par
asite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","B
iosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune 
Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis 
of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cccp,555-60-2,555602,"Carbonyl cyanide 3-chlorophenylhydrazone","Carbonyl cyanide 3chlorophenylhydrazone",(3-Chlorophenyl)hydrazonomalononitrile,(3Chlorophenyl)hydrazonomalononitrile,Carbonylcyanide-
3-chlorophenylhydrazone,Carbonylcyanide3chlorophenylhydrazone,"Carbonyl cyanide m-chlorophenylhydrazone","Carbonyl cyanide mchlorophenylhydrazone",((3-chlorophenyl)hydrazono)malononitrile,((3chlorophe
nyl)hydrazono)malononitrile,"Carbonyl cyanide m-chlorophen","Carbonyl cyanide mchlorophen",T7081,CCCP}

> <pdid>
PD041857

> <targets>
{TBK1,IFN-¦Â,Apoptosis,Bacterial,IFNAR,Mitochondrial Metabolism,STING}

> <classes>
{NF-¦ªb,Immunology/Inflammation,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2603}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    6.3933   -1.1190    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  5
    3.8926    3.7566    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Br  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17273

> <plate>
PLATE 003

> <well>
E17

> <supplier_cmpd_name>
Bromfenac sodium

> <ctcr_id>
3758

> <supplier_cmpd_id>
T2403

> <smiles>
[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c2ccc(Br)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BROMFENAC SODIUM",91714-93-1,91714931,BromSite,"Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt","Benzeneacetic acid, 2amino3(4bromobenzoyl), monosodium salt",UNII-9X8YF771OU,UNII9X
8YF771OU,"Bromfenac (sodium)",Bronuck,Xibrom,"bromfenac sodium salt",CHEBI:140536,"Bromfenac monosodium salt sesquihydrate",T2403,S4248,"Bromfenac sodium","Bromfenac Sodium"}

> <pdid>
PD010398

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23693301}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17274

> <plate>
PLATE 003

> <well>
E18

> <supplier_cmpd_name>
4-Biphenylacetic acid

> <ctcr_id>
5644

> <supplier_cmpd_id>
T0888

> <smiles>
OC(=O)Cc1ccc(cc1)c2ccccc2

> <pd_targets>
{CASP9,TSHR,GAA,CASP1,LMNA,CASP3,HTT,CASP5,CASP4,PTGS1,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Unclassified protein",Transporter,Protease,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Primary active transporter","Cysteine pr
otease","Peptide receptor (family A GPCR)","ATP-binding cassette","Cysteine protease CD clan","Glycohormone receptor","ABCC subfamily","Cysteine protease C14 family","Cysteine protease C14A subfamily"
}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","G protein-coupled receptors","3.2.1.- Glycosidases","Eicosanoid turnover","ATP-binding cassette transporter family","CD: Cysteine (C) Pept
idases","Glycoprotein hormone receptors",Cyclooxygenase,"ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death",Disease,"Gene expression (Transcription)","Cell Cycle","Immune System",Metabolism,Hemostasis,Apoptosis,"Infectious disease","Diseases of metabolism","RNA Polymerase II Transcr
iption",Mitotic,"Innate Immune System","Metabolism of lipids","Platelet activation","signaling and aggregation","Intrinsic Pathway for Apoptosis","Leishmania infection","Diseases of carbohydrate metab
olism","Generic Transcription Pathway","M Phase","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Fatty acid metabolism","Response to elevated platelet c
ytosolic Ca2+","Apoptotic factor-mediated response","Leishmania parasite growth and survival","Glycogen storage diseases","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Transcr
iptional Regulation by MECP2","NOD1/2 Signaling Pathway","Arachidonic acid metabolism","Platelet degranulation","Cytochrome c-mediated apoptotic response","Anti-inflammatory response favouring Leishma
nia parasite infection","Glycogen storage disease type II (GAA)","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Regulation of MECP2 expression and activity","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Formation of apoptosome","ADORA2B mediated anti-inflammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Env
elope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTSL}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"4-BIPHENYLACETIC ACID","4BIPHENYLACETIC ACID",felbinac,5728-52-9,5728529,"4-Biphenylylacetic acid","4Biphenylylacetic acid",Traxam,Dolinac,"biphenyl-4-ylacetic acid","biphenyl4ylacetic acid",4-Carbo
xymethylbiphenyl,4Carboxymethylbiphenyl,Napageln,"(1,1'-Biphenyl)-4-acetic acid","(1,1'Biphenyl)4acetic acid","2-(4-phenylphenyl)acetic acid","2(4phenylphenyl)acetic acid","p-Biphenylylacetic acid","p
Biphenylylacetic acid",Seltouch,Bi,T0888,Prestw-893,"4-Biphenylacetic acid",Felbinac}

> <pdid>
PD000177

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1966    3.0053    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -2.5938    6.0016    0.0000 O   0  0
   -5.1924    6.0070    0.0000 O   0  0
   -5.1903    7.5078    0.0000 C   0  0
   -6.4867    8.2624    0.0000 C   0  0
   -6.4815    9.7624    0.0000 C   0  0
   -5.1799   10.5079    0.0000 C   0  0
   -3.8834    9.7534    0.0000 C   0  0
   -3.8886    8.2534    0.0000 C   0  0
   -5.1716   12.0087    0.0000 C   0  0
   -3.8689   12.7523    0.0000 S   0  0
   -6.4667   12.7654    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17275

> <plate>
PLATE 003

> <well>
E19

> <supplier_cmpd_name>
ATB 346

> <ctcr_id>
12077

> <supplier_cmpd_id>
T1867

> <smiles>
COc1cc2c(cc1)cc(cc2)C(C)C(=O)Oc1ccc(cc1)C(=S)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGER2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ATB-346,ATB346,1226895-20-0,1226895200,"ATB 346","4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate","4carbamothioylphenyl 2(6methoxynaphthalen2yl)propanoate",Otenaproxesul,"(4-carbamothio
ylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate","(4carbamothioylphenyl) 2(6methoxynaphthalen2yl)propanoate",(S)-atb-346,(S)atb346,"4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)pr","4carbamothio
ylphenyl 2(6methoxynaphthalen2yl)pr",T1867}

> <pdid>
PD012707

> <targets>
{COX-2,Apoptosis,COX}

> <classes>
{Immunology/Inflammation,Neuroscience,Apoptosis}

> <pubchem_cids>
{25065981}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.5271   -5.6548    0.0000 O   0  0
    5.1017   -6.1219    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.2525   -5.6365    0.0000 O   0  0
    3.1332   -7.5416    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5111   -8.7640    0.0000 C   0  0
    5.0018  -10.1696    0.0000 C   0  0
    5.9683  -11.3167    0.0000 C   0  0
    7.4450  -11.0533    0.0000 C   0  0
    7.9552   -9.6427    0.0000 C   0  0
    6.9887   -8.4956    0.0000 C   0  0
    2.2469   -8.7527    0.0000 C   0  0
    0.7527   -8.7026    0.0000 C   0  0
   -0.0396   -9.9763    0.0000 C   0  0
    0.6673  -11.2993    0.0000 C   0  0
    2.1665  -11.3486    0.0000 C   0  0
    2.9588  -10.0749    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17276

> <plate>
PLATE 003

> <well>
E20

> <supplier_cmpd_name>
Sulfinpyrazone

> <ctcr_id>
6186

> <supplier_cmpd_id>
T0435

> <smiles>
O=C1C(CC[S](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4

> <pd_targets>
{FPR1,HPGD,KDM4E,LMNA,FFP,ALOX12,CYP3A4,RORC,ABCB11,HSD17B10,SLC22A12,ALDH1A1,CYP2C9,MAPT,KMT2A,MEN1,TGR,NAPRT,ABCC2,ABCC1,NR1I2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Transporter,"Other cytosolic protein","Family A G protein-coupled receptor",Eraser,Transferase,"Cytoch
rome P450","Nuclear receptor","Primary active transporter",Oxidoreductase,"Electrochemical transporter",Reader,Ligase,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3"
,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 2",Bromodomain,"N-formyl methionyl peptide receptor","Jumonji domain-contain
ing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2C","ABCC subfamily","N
uclear hormone receptor subfamily 1 group I","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2"
}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family
","SLC superfamily of solute carriers","Formylpeptide receptors","Prostaglandin synthases","1.14.11.- Histone demethylases",Lipoxygenases,"CYP3 family","1F. Retinoic acid-related orphans","ABCB subfam
ily","SLC22 family of organic cation and anion transporters","CYP2 family: drug metabolising subset","ABCC subfamily","1I. Vitamin D receptor-like receptors","Urate transporter"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Transport of small molecules","Neuronal System",Disease,"Metabolism of proteins","Signaling by GPCR","Metabolism of li
pids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Biological oxidations","Transmission across Chemical Synapses","Meta
bolism of vitamins and cofactors","Disorders of transmembrane transporters","Post-translational protein modification","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)",
"M Phase","Generic Transcription Pathway","Metabolism of steroids","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Phase I - Functi
onalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of water-soluble vitamins and cofactors","ABC transporter disorders","Fatty acid metabolism",SUM
Oylation,"Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Bile acid 
and bile salt metabolism","Organic cation/anion/zwitterion transport","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Nicotin
ate metabolism","Defective ABCC2 causes DJS","Arachidonic acid metabolism","SUMO E3 ligases SUMOylate target proteins","Peptide ligand-binding receptors","Biosynthesis of D-series resolvins","Mitotic 
Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Organic anion transport",Xenobiotics,"
Post NMDA receptor activation events","Nicotinamide salvaging","Synthesis of Leukotrienes (LT) and Eoxins (EX)","SUMOylation of intracellular receptors","Formyl peptide receptors bind formyl peptides 
and many other ligands","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxychole
sterol","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC1,FPR1,SLC22A12}

> <broad_moa>
{"uricosuric blocker"}

> <synonyms>
{sulfinpyrazone,57-96-5,57965,Sulphinpyrazone,(+/-)-SULFINPYRAZONE,(+/)SULFINPYRAZONE,Anturane,Sulfinpyrazon,Anturan,Diphenylpyrazone,Sulfoxyphenylpyrazolidine,Anturanil,Anturidin,Enturen,Anturano,"1,
2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione","1,2Diphenyl4(2(phenylsulfinyl)ethyl)pyrazolidine3,5dione",Sulfinpy,T0435,SAM002554932,1500554,Prestw-290,Sulfinpyrazone,CPD000058991,SULF
INPYRAZONE}

> <pdid>
PD001742

> <targets>
{}

> <classes>
{uricosuric}

> <pubchem_cids>
{5342}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  7 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  6  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17277

> <plate>
PLATE 003

> <well>
E21

> <supplier_cmpd_name>
NS-398

> <ctcr_id>
12078

> <supplier_cmpd_id>
T3214

> <smiles>
CS(=O)(=O)NC1=C(OC2CCCCC2)C=C(C=C1)[N+]([O-])=O

> <pd_targets>
{MAPT,CYP3A4,PTGES,PTGS2,CYP2D6,PTGS1,TSHR,ALDH1A1,CYP1A2,KMT2A,MEN1,CYP2C19,ALOX15,CYP19A1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450",Isomerase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450 family 3","Cytochr
ome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 19","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Glycohormone receptor"
,"Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 19A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CYP3 family","Prostaglandin synthases",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein ho
rmone receptors","CYP1 family",Lipoxygenases,CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Infectious disease","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Phase I - Functionalization of compounds","Leishmania infection","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and surv
ival","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Anti-inf
lammatory response favouring Leishmania parasite infection","Endogenous sterols","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti
-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S39,ns-398,ns398,123653-11-2,123653112,"NS 398",NS398,N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide,N(2Cyclohexyloxy4nitrophenyl)methanesulfonamide,N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesul
fonamide,N(2(Cyclohexyloxy)4nitrophenyl)methanesulfonamide,CHEMBL7162,CHEBI:73458,MFCD00882995,n-(2-(cyclohexyloxy)-4-nitrophenyl)-methanesulfonamide,n(2(cyclohexyloxy)4nitrophenyl)methanesulfonamide,
"Taisho NS 398",S,T3214,NS-398}

> <pdid>
PD020834

> <targets>
{COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16  4  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17278

> <plate>
PLATE 003

> <well>
E22

> <supplier_cmpd_name>
Aminophenazone

> <ctcr_id>
926

> <supplier_cmpd_id>
T0936

> <smiles>
CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O

> <pd_targets>
{NAPRT,TSHR,THRB,CYP1A2,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein",Ligase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Nuclear
 hormone receptor subfamily 1","Cytochrome P450 family 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group
 A member 2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of proteins","Cell Cycle","Metabolism of vitamins and cofactors","Infectious disease","Post-translational protein modification","Biological oxidations",Mitotic,"Metabol
ism of water-soluble vitamins and cofactors","Leishmania infection",SUMOylation,"Phase I - Functionalization of compounds","M Phase","Nicotinate metabolism","Leishmania parasite growth and survival","
SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Nicotinamide salvaging","Anti-inflammatory response favouring Leishmania par
asite infection","SUMOylation of intracellular receptors",Xenobiotics,"Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{RESTW8,aminophenazone,AMINOPYRINE,Amidopyrine,58-15-1,58151,4-Dimethylaminoantipyrine,4Dimethylaminoantipyrine,Dipyrine,Pyramidon,Aminofenazone,Dimethylaminophenazone,Amidazophen,Amidophen,Aminopyrin
,Dimethylaminoazophene,Amidophenazone,Amidopyrazoline,Aminophenazon,Dimethylaminoant,T0936,1500621,Prestw-88,Aminophenazone}

> <pdid>
PD001715

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{6009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    4.3954   -1.7782    0.0000 Cl  0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17279

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
4-Imidazoleacetic acid hydrochloride

> <ctcr_id>
12079

> <supplier_cmpd_id>
T4753

> <smiles>
Cl.OC(=O)Cc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{25169,3251-69-2,3251692,"4-Imidazoleacetic acid hydrochloride","4Imidazoleacetic acid hydrochloride","2-(1H-imidazol-5-yl)acetic acid hydrochloride","2(1Himidazol5yl)acetic acid hydrochloride","2-(1H
-Imidazol-4-Yl)Acetic Acid Hydrochloride","2(1HImidazol4Yl)Acetic Acid Hydrochloride","Imidazole-4-acetic acid hydrochloride","Imidazole4acetic acid hydrochloride","imidazoleacetic acid hydrochloride"
,"4-Imidazoleacetic acid","4Imidazoleacetic acid",T4753}

> <pdid>

> <targets>
{tuberculosis}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{145685}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -7.0985   -5.3933    0.0000 Cl  0  0
   -5.6304   -5.7009    0.0000 C   0  0
   -5.1627   -7.1261    0.0000 C   0  0
   -3.6946   -7.4337    0.0000 C   0  0
   -2.6940   -6.3161    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -1.4360  -10.6208    0.0000 C   0  0
   -2.7351  -11.3706    0.0000 C   0  0
   -3.8497  -10.3667    0.0000 N   0  0
   -3.2393   -8.9965    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1618   -4.8908    0.0000 C   0  0
   -2.1614   -3.7731    0.0000 Cl  0  0
   -4.6300   -4.5832    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 18  1  0
  5 25  1  0
 25 26  1  0
 25 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17280

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Sertaconazole nitrate

> <ctcr_id>
7397

> <supplier_cmpd_id>
T6665

> <smiles>
Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1

> <pd_targets>
{IDO1,L3MBTL1,HSP90AA1,ERG11,CYP2C19,CYP2C9,LMNA,CYP2D6,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Reader,"Cytochrome P450","Methyl-lysine/arginine binding protein","Cytochrome P450 family 51","MBT domain","Cytochrome P450 fami
ly 51A","Cytochrome P450 51A1","Other nuclear protein","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochr
ome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","1.13.11.- Dioxygenases","Heat shock proteins","Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription",Mitotic,"Tryptophan catabolism","Generic Transcription Pathway"
,"Mitotic G2-G2/M phases","Transcriptional Regulation by TP53","G2/M Transition","Regulation of TP53 Activity","Centrosome maturation","Regulation of TP53 Activity through Methylation","Loss of protei
ns required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes","Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds
","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs",Xenobiotics,"
Mitotic Anaphase","Biosynthesis of maresins","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{Sertaconazole,99592-32-2,99592322,"Sertaconazol (Spanish)","Sertaconazolum (Latin)",FI-7045,FI7045,Ertaczo,Demofix,CHEBI:83682,Sertaconazol,Sertaconazolum,"Sertaconazole (INN)","Sertaconazole (INN:BA
N)","BRN 5385663",SR-05000001439,SR05000001439,1795786-36-5,1795786365,Se,S3161,"Sertaconazole nitrate"}

> <pdid>
PD009774

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{65863}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5151   -8.2330    0.0000 N   0  3
    7.8104   -7.4767    0.0000 O   0  0
    6.5229   -9.7330    0.0000 O   0  5
   -0.0031    3.0008    0.0000 N   0  3
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  5
   15.5079   -5.2403    0.0000 C   0  0
   14.2089   -4.4903    0.0000 C   0  0
   14.2089   -2.9903    0.0000 C   0  0
   12.9098   -2.2403    0.0000 C   0  0
   12.9098   -0.7403    0.0000 C   0  0
   11.6108   -2.9903    0.0000 N   0  0
   11.6108   -4.4903    0.0000 C   0  0
   12.9099   -5.2403    0.0000 N   0  0
   10.3118   -5.2403    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 29 31  1  0
M  CHG  4  17   1  19  -1  20   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17281

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Nicarbazin

> <ctcr_id>
11167

> <supplier_cmpd_id>
T3115

> <smiles>
c1cc(ccc1NC(=O)Nc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-].Cc1cc(C)nc(n1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nicarbazin,330-95-0,330950,Nicarbazine,Nicoxin,Nicrazin,Nicrazine,Nicarb,Nirazin,"MK 75",UNII-11P9NUA12U,UNII11P9NUA12U,AI3-60130,AI360130,11P9NUA12U,CHEBI:81725,Nicarbasin,"1,3-Bis(4-nitrophenyl)ure
a 4,6-dimethylpyrimidin-2-ol (1:1)","1,3Bis(4nitrophenyl)urea 4,6dimethylpyrimidin2ol (1:1)",1,3-bis(4-nitrophenyl)urea,3bis(4nitrophenyl)urea,4,6-dimethyl,6dimethyl,T3115}

> <pdid>
PD069000

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{9507}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -3.9007  -13.5569    0.0000 C   0  0
   -3.4282  -12.1332    0.0000 C   0  0
   -1.9584  -11.8295    0.0000 O   0  0
   -1.4857  -10.4051    0.0000 C   0  0
   -2.4827   -9.2844    0.0000 O   0  0
   -0.0159  -10.1014    0.0000 N   0  0
    0.4569   -8.6770    0.0000 C   0  0
   -0.5401   -7.5563    0.0000 O   0  0
    1.9240   -8.3737    0.0000 C   0  0
    3.0387   -9.3774    0.0000 C   0  0
    4.3378   -8.6275    0.0000 C   0  0
    4.0260   -7.1602    0.0000 S   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17282

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
TCA-1

> <ctcr_id>
12080

> <supplier_cmpd_id>
T5315

> <smiles>
CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CA,864941-32-2,864941322,MMV090930,"ethyl (2-(benzo(d)thiazole-2-carboxamido)thiophene-3-carbonyl)carbamate","ethyl (2(benzo(d)thiazole2carboxamido)thiophene3carbonyl)carbamate",1W6,ZINC04275787,TCA1
,CHEMBL3262462,SCHEMBL16264491,ZINC4275787,AKOS024605395,MCULE-5522140396,MCULE5522140396,SR-01000011774,SR01000011774,SR-01000011774-1,SR010000117741,BRD-K76257682-001-01-3,BRDK76257682001013,Q27,T53
15,TCA-1}

> <pdid>
PD061708

> <targets>
{tuberculosis}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{4557640}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    6.8348    0.5669    0.0000 Na  0  3
    3.8780   -3.8845    0.0000 C   0  0
    2.4294   -3.4952    0.0000 O   0  0
    2.0479   -2.0470    0.0000 C   0  0  2  0  0  0
    3.1019   -0.9836    0.0000 N   0  0
    4.5551   -1.3587    0.0000 C   0  0
    4.9562   -2.8040    0.0000 O   0  0
    5.6072   -0.2883    0.0000 C   0  0
    7.0604   -0.6634    0.0000 C   0  0
    8.1982    0.2944    0.0000 S   0  0
    9.4620   -0.5135    0.0000 C   0  0
    9.0842   -1.9651    0.0000 C   0  0
    7.5868   -2.0544    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 N   0  0
   -3.8912    5.2570    0.0000 O   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  4 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20  4  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17283

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
Cefoxitin sodium

> <ctcr_id>
2116

> <supplier_cmpd_id>
T1023

> <smiles>
[Na+].CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C([O-])=O)COC(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015951242,"CEFOXITIN SODIUM","Cefoxitin sodium salt",33564-30-6,33564306,Cenomycin,"Cefoxitin (sodium)",Mefoxitin,UNII-Q68050H03T,UNIIQ68050H03T,MLS000028557,CHEBI:3501,Betacef,Merxin,Q68050H03T,
SMR000058809,"Cefoxitin sodium salt, 94","Monosodium cefoxiti",T1023,SAM002564251,1502031,Prestw-832,"Cefoxitin sodium",CPD000058809}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{78759335,23667300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 90 96  0  0  1  0            999 V2000
  -26.4468    4.6916    0.0000 C   0  0
  -26.2211    3.7174    0.0000 C   0  0
  -27.3177    2.6939    0.0000 C   0  0
  -24.7845    3.2803    0.0000 C   0  0  1  0  0  0
  -23.8315    2.4532    0.0000 N   0  0
  -22.4122    2.9958    0.0000 C   0  0
  -21.2656    2.0287    0.0000 O   0  0
  -22.1314    4.4114    0.0000 C   0  0  1  0  0  0
  -21.0679    5.4620    0.0000 N   0  0
  -19.6205    5.0651    0.0000 C   0  0
  -19.2412    3.6138    0.0000 O   0  0
  -18.5524    6.1194    0.0000 C   0  0
  -18.9342    7.5701    0.0000 C   0  0
  -17.8688    8.6261    0.0000 C   0  0
  -16.4217    8.2314    0.0000 C   0  0
  -15.3563    9.2874    0.0000 C   0  0
  -16.0399    6.7808    0.0000 C   0  0
  -14.5927    6.3862    0.0000 O   0  0
  -14.2109    4.9356    0.0000 C   0  0
  -12.7638    4.5409    0.0000 C   0  0
  -11.6984    5.5969    0.0000 C   0  0
  -12.3820    3.0903    0.0000 C   0  0
  -10.9348    2.6957    0.0000 O   0  0
  -13.4473    2.0344    0.0000 C   0  0
  -14.8945    2.4290    0.0000 C   0  0
  -16.2562    1.7980    0.0000 C   0  0
  -17.4826    2.6617    0.0000 O   0  0
  -16.3915    0.3033    0.0000 N   0  0
  -17.7532   -0.3278    0.0000 C   0  0  1  0  0  0
  -17.4577    1.1540    0.0000 C   0  0  1  0  0  0
  -18.6062    2.1189    0.0000 C   0  0
  -16.0200    1.7118    0.0000 O   0  0
  -14.9186    0.7190    0.0000 C   0  0
  -13.4980    1.2005    0.0000 O   0  0
  -15.2103   -0.8522    0.0000 C   0  0  2  0  0  0
  -16.4229   -1.7281    0.0000 C   0  0
  -17.7927   -1.1167    0.0000 C   0  0
  -16.2680   -3.2200    0.0000 C   0  0
  -13.9931   -1.0903    0.0000 N   0  0
  -12.5305   -0.7573    0.0000 C   0  0
  -13.3196   -2.4282    0.0000 C   0  0
  -11.8419   -2.6856    0.0000 O   0  0
  -14.4093   -3.4631    0.0000 C   0  0
  -15.6404   -3.2345    0.0000 N   0  0
  -15.8905   -2.2663    0.0000 C   0  0
  -15.9256   -4.7705    0.0000 C   0  0
  -14.7328   -5.6800    0.0000 O   0  0
  -17.4451   -5.5073    0.0000 C   0  0  2  0  0  0
  -18.0815   -6.8446    0.0000 C   0  0
  -19.5705   -6.5682    0.0000 C   0  0
  -19.8239   -4.9929    0.0000 C   0  0
  -18.4456   -4.3633    0.0000 N   0  0
  -18.1687   -2.7409    0.0000 C   0  0
  -17.3485   -2.1688    0.0000 O   0  0
  -19.7281   -2.4514    0.0000 C   0  0  2  0  0  0
  -20.1632   -1.2669    0.0000 N   0  0
  -19.1520   -0.1325    0.0000 C   0  0
  -19.6693    1.2755    0.0000 O   0  0
  -20.7642   -3.5382    0.0000 C   0  0
  -20.3443   -4.9782    0.0000 C   0  0
  -21.7357   -3.3010    0.0000 C   0  0
  -15.2763    3.8796    0.0000 C   0  0
  -16.7234    4.2743    0.0000 N   0  0
  -17.1052    5.7249    0.0000 C   0  0
  -13.0655    0.5838    0.0000 N   0  0
  -20.6081    4.1232    0.0000 C   0  0  1  0  0  0
  -20.1285    2.7019    0.0000 C   0  0
  -19.5762    5.2694    0.0000 O   0  0
  -20.1135    6.6514    0.0000 C   0  0
  -19.1591    7.8086    0.0000 O   0  0
  -21.6859    6.9364    0.0000 C   0  0  2  0  0  0
  -22.9352    6.1136    0.0000 C   0  0
  -22.8498    4.6160    0.0000 C   0  0
  -24.2750    6.7880    0.0000 C   0  0
  -21.4764    8.1588    0.0000 N   0  0
  -20.0374    8.5820    0.0000 C   0  0
  -22.4882    9.2633    0.0000 C   0  0
  -22.2044   10.7362    0.0000 O   0  0
  -23.8425    8.6119    0.0000 C   0  0
  -24.0658    7.3798    0.0000 N   0  0
  -23.2494    6.8023    0.0000 C   0  0
  -25.6030    7.6584    0.0000 C   0  0
  -26.0299    9.0964    0.0000 O   0  0
  -26.8311    6.4993    0.0000 C   0  0  2  0  0  0
  -28.3072    6.3790    0.0000 C   0  0
  -28.5773    4.8888    0.0000 C   0  0
  -27.1945    4.0928    0.0000 C   0  0
  -26.1167    5.1579    0.0000 N   0  0
  -24.5017    4.8410    0.0000 C   0  0
  -23.6757    5.4047    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 48  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 29  1  0
 57 58  2  0
 55 59  1  1
 59 60  1  0
 59 61  1  0
 25 62  1  0
 62 19  1  0
 62 63  2  3
 63 64  1  0
 64 12  1  0
 64 17  2  0
 24 65  1  0
  8 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  6
 72 73  1  0
 72 74  1  0
 71 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  1
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 84  1  0
 88 89  1  0
 89  4  1  0
 89 90  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17284

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
Actinomycin D

> <ctcr_id>
2667

> <supplier_cmpd_id>
T3356

> <smiles>
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(
C)C(=O)[C@@H]7CCCN7C1=O

> <pd_targets>
{RPOC,HTT,RORC,BLM,NGLY1,KMT2A,RAD51,ALDH1A1,ALOX15,RECQL,CASP7,ALD,GRB2,HIF1A,CASP1,MAPT,CYP3A4,OST1,HSD17B10,DDR2,TOP2A,TOP2B}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Hydrolase,Reader,Protease,Oxidoreductase,"Cytochrome P450",Kinase,Isomerase,"N
uclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cysteine pr
otease CD clan","Cytochrome P450 family 3A","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cysteine protease C14 family","Cytochrome 
P450 3A4","Tyrosine protein kinase DDR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Peptidases and proteinases","Cytochrome P450","Catalytic receptors","1F. Retinoic acid-related orpha
ns","2.1.1.43 Histone methyltransferases (HMTs)",Lipoxygenases,"CD: Cysteine (C) Peptidases","CYP3 family","Receptor kinases","C14: Caspase","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","T
ype XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Metabolism of proteins",Metabolism,"Programmed Cell Death",Disease,"Cellular responses to external stimuli","Neuronal System","Extracellular matrix org
anization","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Post-translational protein modification","Biological oxidations","Metabolism of lipids",Apoptosis,"Diseases of signal tra
nsduction by growth factor receptors and second messengers","Cellular responses to stress","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Non-integrin membrane-EC
M interactions","Generic Transcription Pathway","Homology Directed Repair","Asparagine N-linked glycosylation","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving medi
ators (SPMs)","Intrinsic Pathway for Apoptosis","Signaling by FGFR in disease","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino ac
id catabolism","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","N-glycan trimming in the ER an
d Calnexin/Calreticulin cycle","Transcriptional regulation by RUNX1","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Apoptotic factor-mediated response","Signaling by FGFR1 in disease","Oxygen
-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Regu
lation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","Biosynthesis of DPAn-3 SPMs","Cytochrome c-mediated apoptotic response","FGFR1 mutant receptor activation","TP53 Regulates Transcription of Cell Death Genes","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of caspases through apoptosome-me
diated cleavage","Signaling by cytosolic FGFR1 fusion mutants","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like
 SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{POLR2A}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{15160-EP2311842A2,15160EP2311842A2,15160-EP2316832A1,15160EP2316832A1,15160-EP2316833A1,15160EP2316833A1,DACTINOMYCIN,"actinomycin D","Actinomycin C1",Cosmegen,"Actinomycin IV",50-76-0,50760,Meractin
omycin,ActD,"ACT D","Dactinomycine (INN-French)","Dactinomycine (INNFrench)","Dactinomycinum (INN-Latin)","Dactinomycinum (INNLatin)",UNII-1CC1JFE158,UNII1CC1JFE158,Dacti,T3356,SAM001246846,"Actinomyc
in D",CPD000469227}

> <pdid>
PD003038

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{457193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
   -0.4763   -3.7706    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17285

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Secnidazole

> <ctcr_id>
59

> <supplier_cmpd_id>
T0195

> <smiles>
CC(O)Cn1c(C)ncc1[N+]([O-])=O

> <pd_targets>
{ATM,MAPK1,FABH}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","CMGC protein kinase group","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Mitogen-activated protein kinases (MAP kinases
)","Other PIKK family kinases","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Cell Cycle Checkpoints","Innate Immune System","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","p53-Dependent G1/S DNA damage checkpoint","Toll Like Receptor
 5 (TLR5) Cascade","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Stabilization of p53","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1",
"MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholinesterase inhibitor","microtubule inhibitor"}

> <synonyms>
{Secnidazole,3366-95-8,3366958,Secnidazol,Flagentyl,Secnidazolum,"Secnidazolum (INN-Latin)","Secnidazolum (INNLatin)","RP 14539","PM 185184",1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol,1(2methyl5
nitro1Himidazol1yl)propan2ol,1-(2-Methyl-5-nitro-1-imidazolyl)-2-propanol,1(2Methyl5nitro1imidazolyl)2propanol,PM-185184,PM185184,"Secnidazole (Flagentyl)",SYM-12,SYM12,T0195,SAM001246716,1505304,Pres
tw-1340,CPD000149359,SECNIDAZOLE}

> <pdid>
PD000955

> <targets>
{}

> <classes>
{antiameobic,antitrichomonas}

> <pubchem_cids>
{71815}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8926   -3.7566    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17286

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
Methylparaben

> <ctcr_id>
12081

> <supplier_cmpd_id>
T3728

> <smiles>
C(=O)(c1ccc(cc1)O)OC

> <pd_targets>
{CA12,CA9,CA7,CA1,CA14,CA2,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Ion channel transport","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing
 channels","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","TRP channels","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling af
ter Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{"Methyl 4hydroxybenzoate",METHYLPARABEN,99-76-3,99763,"Methyl paraben","Methyl p-hydroxybenzoate","Methyl phydroxybenzoate",Nipagin,"Methyl parahydroxybenzoate",Maseptol,"p-Hydroxybenzoic acid methyl
 ester","pHydroxybenzoic acid methyl ester",p-Methoxycarbonylphenol,pMethoxycarbonylphenol,"4-Hydroxybenzoic acid methyl ester","4Hydroxybenzoic acid methyl ester",Ben,T3728,Methylparaben}

> <pdid>
PD001581

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{7456}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17287

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
Betamipron

> <ctcr_id>
3730

> <supplier_cmpd_id>
T1430

> <smiles>
OC(=O)CCNC(=O)c1ccccc1

> <pd_targets>
{MAPT,GLA,LMNA,SLC22A6,SLC22A8}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporter
s"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"SLC-mediated transmembrane transport","Neurotransmitte
r receptors and postsynaptic signal transmission","Sphingolipid metabolism","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycosphingolipid metabolism","Mitotic Metaphase and Anaphase","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Mitotic Anaphase","Organic anion t
ransport","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"panipenem uptake inhibitor"}

> <synonyms>
{Betamipron,3440-28-6,3440286,Benzoyl-beta-alanine,Benzoylbetaalanine,"3-benzamidopropanoic acid","3benzamidopropanoic acid",N-Benzoyl-beta-alanine,NBenzoylbetaalanine,"3-Benzamidopropionic acid","3Be
nzamidopropionic acid","Betamipron (INN:JAN)",N-(phenylcarbonyl)-beta-alanine,N(phenylcarbonyl)betaalanine,"3-(Benzoylamino)propionic acid","3(Benzoylamino)propionic acid","beta-Alanine, N-benzoyl-","
betaAlanine, Nbenzoyl",UNII-3W0,UNII3W0,T1430,1504244,BETAMIPRON}

> <pdid>
PD001212

> <targets>
{}

> <classes>
{sweetener}

> <pubchem_cids>
{71651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2805   -8.2466    0.0000 C   0  0
   -0.0156   -7.4899    0.0000 C   0  0
   -1.3199   -8.2308    0.0000 C   0  0
   -2.6137   -7.4719    0.0000 C   0  0
   -2.6033   -5.9719    0.0000 C   0  0
   -1.2991   -5.2309    0.0000 C   0  0
   -0.0053   -5.9899    0.0000 C   0  0
   -3.8978   -5.2125    0.0000 C   0  0
   -5.2025   -5.9527    0.0000 F   0  0
   -3.8870   -3.7126    0.0000 F   0  0
   -5.1913   -4.4529    0.0000 F   0  0
    7.6943   -3.3789    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17288

> <plate>
PLATE 003

> <well>
F12

> <supplier_cmpd_name>
T.cruzi Inhibitor (1350920-22-7(free base))

> <ctcr_id>
12082

> <supplier_cmpd_id>
T4248

> <smiles>
CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC=C(C=C3)C(F)(F)F.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"C1088 HC","VC-1088 HCl","VC1088 HCl","1350920-22-7 (free base)","1350920227 (free base)","MDK1088T.cruzi Inhibitor",T4248,"T.cruzi Inhibitor (1350920-22-7(free base))"}

> <pdid>
PD087510

> <targets>
{"Trypanosoma cruzi"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{131709262}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.7552    0.1365    0.0000 O   0  0
    3.2545   -3.2015    0.0000 C   0  0
    1.8050   -3.5876    0.0000 C   0  0
    1.4151   -5.0360    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -2.9472    2.3279    0.0000 O   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -0.0031    2.7742    0.0000 S   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -2.9153    5.3098    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -5.7536    2.4692    0.0000 N   0  0
   -7.2453    2.3040    0.0000 S   0  0
   -7.8486    0.9307    0.0000 O   0  0
   -8.1333    3.5129    0.0000 O   0  0
   -8.7363    2.1396    0.0000 N   0  0
   -2.6532    2.8970    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 21 28  1  0
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17289

> <plate>
PLATE 003

> <well>
F13

> <supplier_cmpd_name>
Doripenem Hydrate

> <ctcr_id>
5846

> <supplier_cmpd_id>
T1037

> <smiles>
O.CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(CNS(=O)(=O)N)C3

> <pd_targets>
{CACNA1C,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBPB,PBP4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Protease,"Voltage-gated calcium channel","Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family","Seri
ne protease S13 family"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{DPEP1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Doripenem Hydrate/Doribax/S-4661/Finibax","Doripenem Hydrate/Doribax/S4661/Finibax",DB-011529,DB011529,FT-0658710,FT0658710,A823255,T1037,S1374,"Doripenem Hydrate"}

> <pdid>
PD006998

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{45371286}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  8  1  0
 18 19  1  0
M  CHG  4  10   1  11  -1  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17290

> <plate>
PLATE 003

> <well>
F14

> <supplier_cmpd_name>
Carbadox

> <ctcr_id>
3654

> <supplier_cmpd_id>
T0770

> <smiles>
COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]

> <pd_targets>
{SKA,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{"RESTW 112",CARBADOX,6804-07-5,6804075,"6804 07 5",MLS001333201,MFCD00057293,SMR000857182,"(E)-2-((2-(methoxycarbonyl)hydrazono)methyl)quinoxaline 1,4-dioxide","(E)2((2(methoxycarbonyl)hydrazono)meth
yl)quinoxaline 1,4dioxide","(E) 2 ((2 (methoxycarbonyl)hydrazono)methyl)quinoxaline 1,4 dioxide",DSSTox_CID_23913,DSSToxCID23913,DSSTox-CID-23913,"DSSTox CID 23913",DSSTox_RID_80088,DSSToxRID80088,DSS
Tox-RID-80088,"DSSTox RID 80088",DSSTox_GSID_43913,DSSToxGSID43913,DSSTox-GSID-43913,"DSSTox GSID 43913",CAS-6804-07-5,CAS6804075,"CAS 6804 07 5",SR-05000001715,SR05000001715,"SR 05000001715",N-((1E)-
2-(1,N((1E)2(1,"N ((1E) 2 (1",4-dihydroxyquinoxali,4dihydroxyquinoxali,"4 dihydroxyquinoxali",T0770,1505294,Prestw-1121,Carbadox}

> <pdid>
PD000521

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{135511839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2961    5.2539    0.0000 C   0  0
   -0.0043    6.0017    0.0000 O   0  0
    2.5943    6.0070    0.0000 C   0  0
    2.5943    7.5070    0.0000 C   0  0
    3.8933    8.2571    0.0000 C   0  0
    5.1924    7.5071    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8934    5.2571    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Br  0  0
   -3.8971    0.7500    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
  8 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17291

> <plate>
PLATE 003

> <well>
F15

> <supplier_cmpd_name>
Broxaldine

> <ctcr_id>
12083

> <supplier_cmpd_id>
T4218

> <smiles>
Cc1nc2c(cc1)c(cc(c2OC(=O)c1ccccc1)Br)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Broxaldine,brobenzoxaldine,3684-46-6,3684466,UNII-6308U1DL5F,UNII6308U1DL5F,"5,7-Dibromo-8-benzoyloxyquinaldine","5,7Dibromo8benzoyloxyquinaldine","5,7-Dibromo-2-methyl-8-quinolinol benzoate ester","
5,7Dibromo2methyl8quinolinol benzoate ester","5,7-Dibrom-2-methyl-8-chinolyl benzoat","5,7Dibrom2methyl8chinolyl benzoat","(5,7-dibromo-2-methylquinolin-8-yl) benzoate","(5,7dibromo2methylquinolin8yl)
 benzoate",6308U1DL5F,8-Q,8Q,T4218}

> <pdid>
PD000873

> <targets>
{antiprotozoal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{77262}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.7183    2.3006    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    4.2020    1.4644    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
  5 23  1  0
  4 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17292

> <plate>
PLATE 003

> <well>
F16

> <supplier_cmpd_name>
Harpagide

> <ctcr_id>
12084

> <supplier_cmpd_id>
T6S2024

> <smiles>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Harpagide,6-Epiharpagide,6Epiharpagide,6926-08-5,6926085,86362-16-5,86362165,DB-050262,DB050262,T6S2024}

> <pdid>
PD086961

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology,Immunology/Inflammation}

> <pubchem_cids>
{4678529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   16.0781   -4.7119    0.0000 H   0  3
   13.5781   -4.7119    0.0000 Cl  0  5
   11.0776   -8.4565    0.0000 O   0  5
    9.9576   -9.4543    0.0000 N   0  3
   10.2623  -10.9231    0.0000 O   0  0
    8.5353   -8.9835    0.0000 C   0  0
    8.0767   -7.5553    0.0000 O   0  0
    6.5895   -7.5678    0.0000 C   0  0
    6.1083   -8.9751    0.0000 C   0  0
    7.3187   -9.8610    0.0000 C   0  0
    5.7090   -6.3524    0.0000 C   0  0
    4.2161   -6.5063    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
M  CHG  4   1   1   2  -1   3  -1   4   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17293

> <plate>
PLATE 003

> <well>
F17

> <supplier_cmpd_name>
Furaltadone hydrochloride

> <ctcr_id>
7

> <supplier_cmpd_id>
T0896

> <smiles>
[H+].[Cl-].[O-][N+](=O)c1oc(cc1)/C=N/N2CC(CN3CCOCC3)OC2=O

> <pd_targets>
{MAPK9,AMPC}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{AKOS015915054,"Furaltadone hydrochloride","Furaltadone HCl",3759-92-0,3759920,"Furasol hydrochloride","Furaltadone (hydrochloride)","NF-902 hydrochloride","NF902 hydrochloride",3031-51-4,3031514,2818
-22-6,2818226,NF-260,NF260,"NSC 53270",C13H16N4O6.ClH,"CCRIS 1041",SR-0100083885,SR0100083885,T0896,S4203,Prestw-764}

> <pdid>
PD000285

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{45489813,9576185}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 Cl  0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 Cl  0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17294

> <plate>
PLATE 003

> <well>
F18

> <supplier_cmpd_name>
Triclocarban

> <ctcr_id>
11385

> <supplier_cmpd_id>
T4504

> <smiles>
Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1

> <pd_targets>
{NLRP3,RORC,LMNA,HTT,NPC1,EPHX2,EPHX1,KMT2A,MEN1,FABI,SLC2A1,LMGT2}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Other nuclear protein",Transporter,Enzyme,"Epigenetic regulator","Nuclear receptor",Protease,Reader,Hydrolase,Oxidoreductase,"Nuclear hormone receptor s
ubfamily 1","Serine protease",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Serine protease SC clan","Nuclear hormone receptor subfamily 1 group F member 3","Serine protease S33 family",
"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers",Hydrolases,"Pattern recognition receptors","1F. Retinoic acid-related orphans","S
LC65 NPC-type cholesterol transporters","NOD-like receptor family","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Transport of small molecules",Metabolism,"Infectious disease","RNA Polymerase II Transcription",Mitotic,"Plasma lipoprotein assembly",remodelin
g,"and clearance","Metabolism of lipids","Biological oxidations","Leishmania infection","Generic Transcription Pathway","M Phase","Plasma lipoprotein clearance","Biosynthesis of specialized proresolvi
ng mediators (SPMs)","Phase I - Functionalization of compounds","Cell recruitment (pro-inflammatory response)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Transcriptional R
egulation by MECP2","LDL clearance","Biosynthesis of DHA-derived SPMs","Purinergic signaling in leishmaniasis infection","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Regula
tion of MECP2 expression and activity","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Disorders of transmembrane transporters","SLC tr
ansporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{Triclocarban,101-20-2,101202,"1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea","1(4Chlorophenyl)3(3,4dichlorophenyl)urea",Solubacter,Cutisan,"3,4,4'-TRICHLOROCARBANILIDE","3,4,4'TRICHLOROCARBANILIDE",P
rocutene,Genoface,Trilocarban,Cusiter,"N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea","N(4Chlorophenyl)N'(3,4dichlorophenyl)urea",Trichlorocarbanilide,3,4,4'-Trichl,4'Trichl,T4504}

> <pdid>
PD014559

> <targets>
{Bacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{7547}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.0160   -5.9953    0.0000 C   0  0
    1.2859   -5.2502    0.0000 C   0  0
    1.2799   -6.7502    0.0000 C   0  0
    2.5818   -6.0055    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0034   -2.9941    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17295

> <plate>
PLATE 003

> <well>
F19

> <supplier_cmpd_name>
Climbazole

> <ctcr_id>
1250

> <supplier_cmpd_id>
T1403

> <smiles>
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2

> <pd_targets>
{KMT2A,MEN1,CYP3A4}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"enzyme inducer"}

> <synonyms>
{Climbazole,38083-17-9,38083179,Climbazol,"BAY-E 6975","BAYE 6975","1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one","1(4chlorophenoxy)1(1Himidazol1yl)3,3dimethylbutan2one","2-Butanon
e, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-","2Butanone, 1(4chlorophenoxy)1(1Himidazol1yl)3,3dimethyl","1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one","1(4chlorophenoxy)1im
idazol1yl3,3dimethylbutan2one",B,T1403,S4178}

> <pdid>
PD000725

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{37907}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2531    0.0000 O   0  0
   -5.1966   -3.0054    0.0000 O   0  0
    1.2997   -3.7504    0.0000 C   0  0
    2.7206   -3.7069    0.0000 C   0  0
    1.9686   -5.0048    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    5.1557    4.4845    0.0000 C   0  0
    3.8551    5.2334    0.0000 O   0  0
    3.8524    6.7342    0.0000 C   0  0
    2.5535    7.4846    0.0000 C   0  0
    2.5539    8.9846    0.0000 C   0  0
    3.8531    9.7343    0.0000 C   0  0
    5.1519    8.9840    0.0000 C   0  0
    5.1516    7.4840    0.0000 C   0  0
    3.8534   11.2351    0.0000 N   0  0
    5.0685   12.0927    0.0000 C   0  0
    4.6076   13.5201    0.0000 C   0  0  1  0  0  0
    3.1076   13.5229    0.0000 O   0  0
    2.6415   12.0971    0.0000 C   0  0
    1.2168   11.6277    0.0000 O   0  0
    5.4929   14.7288    0.0000 C   0  0
    6.9842   14.5672    0.0000 O   0  0
    1.2543    6.7350    0.0000 F   0  0
    6.4760    2.2250    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
  3 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  2  0
 35 39  1  1
 39 40  1  0
 28 41  1  0
 22 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17296

> <plate>
PLATE 003

> <well>
F20

> <supplier_cmpd_name>
Cadazolid

> <ctcr_id>
12085

> <supplier_cmpd_id>
T4020

> <smiles>
c1c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)F)N1CCC(CC1)(COc1c(cc(cc1)N1C[C@@H](OC1=O)CO)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Cadazolid,1025097-10-2,1025097102,ACT-179811,ACT179811,UNII-2OEA2UN10Y,UNII2OEA2UN10Y,2OEA2UN10Y,"Cadazolid (USAN:INN)","Cadazolid (USAN/INN)",SCHEMBL541618,"Cadazolid (ACT-179811)","Cadazolid (ACT17
9811)",CHEMBL3707376,GTPL10767,DTXSID10145234,BCP20623,EX-A1438,EXA1438,CS-6972,CS6972,DB11847,SB18979,HY-10043,HY10043,T4020}

> <pdid>
PD058909

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{44242317}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 N   0  0
    2.9474    2.3287    0.0000 C   0  0
    1.8309    3.3305    0.0000 O   0  0
    4.3738    2.7955    0.0000 N   0  0
    4.6837    4.2640    0.0000 C   0  0
    6.1101    4.7307    0.0000 N   0  0
    6.4200    6.1992    0.0000 C   0  0
    5.3035    7.2009    0.0000 O   0  0
    7.8464    6.6659    0.0000 N   0  0
    8.1563    8.1344    0.0000 C   0  0
    9.5200    8.7279    0.0000 N   0  0
   10.8159    7.9761    0.0000 C   0  0
   12.1170    8.7225    0.0000 O   0  0
    9.3580   10.2192    0.0000 C   0  0
   10.4692   11.2268    0.0000 O   0  0
    7.8897   10.5259    0.0000 N   0  0
    7.1443    9.2242    0.0000 C   0  0
    5.6540    9.0534    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  2  0
  4 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26  3  1  0
 26 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17297

> <plate>
PLATE 003

> <well>
F21

> <supplier_cmpd_name>
Imidazolidinyl urea

> <ctcr_id>
6073

> <supplier_cmpd_id>
T0430

> <smiles>
OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{RESTW107,DSSTox_GSID_40151,DSSToxGSID40151,DSSTox-GSID-40151,"DSSTox GSID 40151","Imidazolidinyl urea",IMIDUREA,39236-46-9,39236469,"1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)
urea)","1,1'Methylenebis(3(3(hydroxymethyl)2,5dioxoimidazolidin4yl)urea)","Germall 115","Imidurea (NF)",UNII-M629807ATL,UNIIM629807ATL,Methanebis(N,N'-(5-ureido-2,N'(5ureido2,4-diketotetrahydroimidazo
le)-N,4diketotetrahydroimidazole)N,N-d,Nd,T0430,Prestw-1071,Imidurea}

> <pdid>
PD012026

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{38258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    9.6061   -0.9914    0.0000 Cl  0  0
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    5.7190   -5.7266    0.0000 C   0  0
    4.6611   -6.7899    0.0000 O   0  0
    7.1696   -6.1118    0.0000 N   0  0
    7.5606   -7.5546    0.0000 C   0  0
    8.8583   -8.3022    0.0000 C   0  0
   10.3583   -8.3008    0.0000 S   0  0
   11.1095   -9.5991    0.0000 C   0  0
   10.3607  -10.8988    0.0000 C   0  0
    8.8607  -10.9002    0.0000 C   0  0
    8.1095   -9.6019    0.0000 N   0  0
    6.8118   -8.8543    0.0000 C   0  0
    5.3633   -9.2439    0.0000 O   0  0
    8.1142  -12.2022    0.0000 C   0  0
    8.8672  -13.4995    0.0000 O   0  0
    6.6142  -12.2062    0.0000 O   0  0
   11.1150  -12.1964    0.0000 C   0  0
   12.6158  -12.1928    0.0000 S   0  0
   13.3701  -13.4903    0.0000 C   0  0
   12.6236  -14.7914    0.0000 O   0  0
   14.8709  -13.4868    0.0000 C   0  0
   15.7361  -14.6965    0.0000 O   0  0
   17.1606  -14.2267    0.0000 C   0  0
   17.1540  -12.7267    0.0000 C   0  0
   15.7254  -12.2695    0.0000 C   0  0
    3.8759   -3.8928    0.0000 C   0  0
    3.3536   -2.5003    0.0000 C   0  0
    1.8560   -2.5852    0.0000 S   0  0
    1.4739   -4.0357    0.0000 C   0  0
    0.0758   -4.5792    0.0000 N   0  0
    2.7354   -4.8473    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17298

> <plate>
PLATE 003

> <well>
F22

> <supplier_cmpd_name>
Ceftiofur hydrochloride

> <ctcr_id>
7589

> <supplier_cmpd_id>
T6268

> <smiles>
Cl.CO\N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)/c4csc(N)n4

> <pd_targets>
{SLC22A8}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Ceftiofur hydrochloride",103980-44-5,103980445,AKOS015964042,AC-4348,AC4348,T6268,S2543,"Ceftiofur HCl"}

> <pdid>
PD014584

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{22042066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 N   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -5.1917    6.0066    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 19  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17299

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Iguratimod

> <ctcr_id>
12086

> <supplier_cmpd_id>
T5032

> <smiles>
CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc1ccccc1

> <pd_targets>
{MIF,PTGS2,TRAF3IP2}

> <pathway_gtopdb>
{Enzyme,Isomerase,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{"Immune System",Metabolism,"Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Interleukin-12 family 
signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","NFkB pathway inhibitor"}

> <synonyms>
{Iguratimod,123663-49-0,123663490,N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide,N(7(Methylsulfonamido)4oxo6phenoxy4Hchromen3yl)formamide,Careram,Kolbet,T-614,T614,Iremod,UNII-4IHY
34Y2NV,UNII4IHY34Y2NV,4IHY34Y2NV,3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one,3Formylamino7methylsulfonylamino6phenoxy4H1benzopyran4one,NCGC00181783-02,NCGC0018178302,C17H14N2O6
S,N-(,N(,T5032}

> <pdid>
PD012382

> <targets>
{COX-2,MIF}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{124246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9458   -3.5622    0.0000 Na  0  3
    6.2966   -4.8284    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 S   0  0
    5.1307   -8.6237    0.0000 O   0  5
    3.6396   -8.4623    0.0000 O   0  0
    6.0162   -7.4132    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   6  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17300

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Analgin

> <ctcr_id>
4153

> <supplier_cmpd_id>
T1191

> <smiles>
[Na+].CN(C[S]([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dipyrone,"Metamizole sodium",Analgin,Methampyrone,68-89-3,68893,Novalgin,Methylmelubrin,Neomelurbrin,Algocalmin,sulpyrine,Novalgetol,Optalgin,Pyralgin,Sulpyrin,Narone,Algopyrine,Farmolisina,Nevralgin
a,Novamidazophen,Novaminsulfone,Pharmalgine,Alginodia,T1191,T3272,T1191L,1503298,Prestw-713,"Metamizole magnesium",Dipyron,DIPYRONE,Dipyrone}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{522325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    1.7500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.3308   -3.9672    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  6  1  0
 17 11  1  0
 17 18  1  1
  8 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17301

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Triamcinolone

> <ctcr_id>
5578

> <supplier_cmpd_id>
T0798

> <smiles>
C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@]34C)C1C[C@@H](O)[C@]2(O)C(=O)CO

> <pd_targets>
{BLM,CYP3A4,LMNA,HIF1A,NFKB1,TGR,CYP2J2,NR3C1,HSD17B10,PMP22,ABCC1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Transporter,"Cytochrome P450","Nuclear receptor",Oxidoreductase,"Primary active transporter","Cy
tochrome P450 family 3","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","ABCC subfamily","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","CYP3 family","CYP2 family: drug metabolising subset","Steroid hormone receptors
","ABCC subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Developmental Biology","DNA Double-Strand Break Repair","Metabolism of
 lipids",Mitotic,"Cellular responses to stress","Cytokine Signaling in Immune system","Biological oxidations","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Nervous sys
tem development","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalizatio
n of compounds","Generic Transcription Pathway","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Fatty acid metabolism","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","In
terleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","FOXO-mediated transcription","Arachidonic acid metabolism","HDR through Homologous Recombination (HRR)","Biosynthesis of m
aresins","Mitotic Anaphase","Interleukin-1 signaling","Fatty acids","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Leukotrienes (LT) and Eoxins (EX)","H
omologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pair
ing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione","9alphaFluoro11beta,16alpha,17,21tetrahydroxy1,4pregnadiene3,20dione",Spectrum_000302,Spectrum000302,Spectrum-000302,"Spec
trum 000302",Spectrum2_000949,Spectrum2000949,Spectrum2-000949,"Spectrum2 000949",Spectrum3_001367,Spectrum3001367,Spectrum3-001367,"Spectrum3 001367",Spectrum4_000363,Spectrum4000363,Spectrum4-000363
,"Spectrum4 000363",Spectrum5_001192,Spectrum5001192,Spectrum5-001192,"Spectrum5 001192",BSPBio_002894,BSPBio002894,BSPBio-002894,"BSPBio 002894",KBioGR_000825,KBioGR000825,KBioGR-000825,"KBioGR 00082
5",KBioSS_000782,KBioSS000782,KBioSS-000782,"KBioSS 000782",DivK1c_000340,DivK1c000340,DivK1c-000340,"DivK1c 000340",SPECTRUM1500586,SPBio_00,SPBio00,SPBio-00,"SPBio 00",1500586,TRIAMCINOLONE}

> <pdid>
PD002110

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702125}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
 11 13  2  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17302

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Tenoxicam

> <ctcr_id>
3684

> <supplier_cmpd_id>
T1586

> <smiles>
CN1C(=C(O)c2sccc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{BSPBio_000513,BSPBio000513,BSPBio-000513,"BSPBio 000513",tenoxicam,59804-37-4,59804374,Mobiflex,Tilcotil,Tenoxicamum,Liman,"Tenoxicamum (INN-Latin)","Tenoxicamum (INNLatin)","Ro 12-0068","Ro 120068",
Ro-12-0068,Ro120068,"Ro 12-0068/000","Ro 120068/000",UNII-Z1R9N0A399,UNIIZ1R9N0A399,C13H11N3O4S2,MFCD00083502,MLS000069830,CHEBI:32192,Z1R9N0A399,NCGC00016889-01,NCGC0001688901,Alganex,SMR00,T1586,150
3142,Prestw-527,Tenoxicam,TENOXICAM}

> <pdid>
PD001061

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54677971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17303

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
(-)-Epicatechin gallate

> <ctcr_id>
6034

> <supplier_cmpd_id>
T2732

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4

> <pd_targets>
{MET,ZWF1,PGD,FABZ,FABI,FABG,MAPK14,CNR2,FASN,CNR1,RAD52,BCL2,ELAVL3,PSMB5,POL,SLCO1B1,SLCO1B3,NS3,SYNJ2,BACE1,ACHE}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Ion channel","Unclassified protein",Transporter,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Other ion channel",Proteas
e,Hydrolase,"Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Miscellaneous ion channel","Threonine protease","SLC superfamily of solute carriers","TK protein k
inase group","CMGC protein kinase group","Lipid-like ligand receptor (family A GPCR)","Bcl-2 family","Threonine protease PBT clan","SLC21/SLCO family of organic anion transporting polypeptides","Tyros
ine protein kinase Met family","CMGC protein kinase MAPK family","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase p38 subfamily","Aspartic protease","Aspartic protease AA
 clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","2.3.1.-  Acyltransferases","B-cell lymphoma 2 (Bcl-2) protein family
","Peptidases and proteinases","SLC superfamily of solute carriers","Inositol phosphate turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cannabinoid receptors","PB: Threon
ine (T) Peptidases","SLCO family of organic anion transporting polypeptides","Inositol polyphosphate phosphatases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","T1: Proteaso
me","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","AA: Aspartic (A) Peptidases","A1: Pepsin","Acetylcholine turnover"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","DNA Repair","Cell Cycle","Nervous system development","Metabolism of carbohydrates","Innate Immune System","Signaling by GPCR
","Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Axon guidance","Pentose phosphate pathway","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","Homol
ogy Directed Repair","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Regulation of mitotic cell cycle","Phospholipid metabolism","Semaphorin interaction
s","Toll Like Receptor 5 (TLR5) Cascade","G alpha (i) signalling events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealin
g (SSA)",Inflammasomes,"APC/C-mediated degradation of cell cycle proteins","Bile acid and bile salt metabolism","PI Metabolism","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma memb
rane","Activation of gene expression by SREBF (SREBP)","HDR through Single Strand Annealing (SSA)","The NLRP1 inflammasome","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Recycling of bile acids and salts","Synthesis of PIPs at the plasma membrane","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","APC/C:Cdc20 mediated degradatio
n of mitotic proteins","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of t
he AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Metabolism of proteins","Amyloid fiber formation","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{BACE1,FASN}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{epicatechin-3-O-gallate,epicatechin3Ogallate,"(-)-Epicatechin gallate","()Epicatechin gallate","Epicatechin gallate",1257-08-5,1257085,(-)-Epicatechin-3-O-gallate,()Epicatechin3Ogallate,(-)-epicatech
ingallate,()epicatechingallate,(-)-Epicatechin-3-gallate,()Epicatechin3gallate,"L-Epicatechin gallate","LEpicatechin gallate","epicatechin monogallate",Teatannin,3-O-Galloy,3OGalloy,T2732,210238,"EPIC
ATECHIN MONOGALLATE"}

> <pdid>
PD002149

> <targets>
{Autophagy,COX,Virus Protease}

> <classes>
{Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{107905}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7511    0.0000 S   0  0
   -0.0079   10.5008    0.0000 O   0  0
   -1.3065   11.2511    0.0000 O   0  0
   -2.6064   10.5023    0.0000 N   0  0
   -2.6065   12.0032    0.0000 C   0  0
   -3.9040   12.7559    0.0000 C   0  0
   -3.9010   14.2558    0.0000 C   0  0
   -2.6004   15.0032    0.0000 C   0  0
   -1.3029   14.2506    0.0000 C   0  0
   -1.3059   12.7506    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17304

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
Sulfasalazine

> <ctcr_id>
6347

> <supplier_cmpd_id>
T0907

> <smiles>
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3

> <pd_targets>
{CASP1,CA1,CA2,LMNA,AKR1B1,MAPK1,AR,HPGD,ALDH1A1,HIF1A,TSHR,MAPT,SLC7A11,MMP1,KMT2A,MEN1,SLC46A1,TNF,SLCO1B3,ABCC3,SLCO2B1,SLCO1B1,TBXAS1,ABCC4,SLC10A1,PTGS1,PTGS2,ALOX5,PPARG,CHUK,IKBKB,ACAT1,PLA2G1B
}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Secreted protein",Protease,Lyase,Oxidoreductase,Kinase,"Nuclear
 receptor","Family A G protein-coupled receptor","Electrochemical transporter",Reader,"Primary active transporter","Cytochrome P450",Transferase,Hydrolase,"Cysteine protease","Protein Kinase","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Metallo protease",Bromodomain,"ATP-binding cassette","Cytochrome P450 family 5","Nuclear hormone
 receptor subfamily 1","Cysteine protease CD clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","SLC03 and SLC07 families of heteromeric amino aci
d transporters (HATs)","Metallo protease MAM clan","SLC46 family of folate transporters","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","Cytochrome P450 family 5A","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptor subfamily 1 group C","Other protein kinase group","Cysteine protease C14 family","CMGC protein kinase MAPK family","Nuclear ho
rmone receptor subfamily 3 group C member 4","SLC07 Cationic amino acid transporter/glycoprotein-associated family","Metallo protease M10A subfamily","Cytochrome P450 5A1","Nuclear hormone receptor su
bfamily 1 group C member 3","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Carbonic anhydrases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled
 receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Cytochrome P450","Catalytic receptors","Lanosterol biosynthesis pathway","Glycerophospholipid turnover","CD:
 Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Prostaglandin synthases","Glycoprotein hormone receptors","SLC3 and SLC7 families of heteromeric 
amino acid transporters (HATs)","MA: Metallo (M) Peptidases","SLC46 family of folate transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily",CYP5,"CYP7 and CYP8 familie
s","SLC10 family of sodium-bile acid co-transporters",Lipoxygenases,Cyclooxygenase,"1C. Peroxisome proliferator-activated receptors","Receptor kinases","Phospholipase A<sub>2</sub>","C14: Caspase","Mi
togen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","SLC7 family","M10: Matrix metallopeptidase","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Transport of small molecules","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Neuronal System",Hemostasis,"RNA Polymerase 
II Transcription","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes",Mitotic,"Metabolism of lipids","Innate Immune System","Biological oxidations","Cellular responses to stress","
Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation","Generic Tra
nscription Pathway","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Metabolism of steroids","Toll-like Receptor Cascades","Biosynthesis of specialized p
roresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Transp
ort of inorganic cations/anions and amino acids/oligopeptides","Metabolism of water-soluble vitamins and cofactors","Transport of vitamins",nucleosides,"and related molecules","Response to elevated pl
atelet cytosolic Ca2+","Fatty acid metabolism","Ketone body metabolism","Phospholipid metabolism","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Mitotic Metaphase and Anaphase
","Metabolism of steroid hormones","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Amino acid transport across the plasma membrane","Interleukin
-4 and Interleukin-13 signaling","Metabolism of folate and pterines","Interleukin-10 signaling","Bile acid and bile salt metabolism","Transport of organic anions","Cytochrome P450 - arranged by substr
ate type","Platelet degranulation","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Synthesis of Ketone Bod
ies","Glycerophospholipid biosynthesis","TP53 Regulates Transcription of Cell Death Genes","Interleukin-12 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma 
membrane","RUNX2 regulates bone development","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Recycling
 of bile acids and salts",Eicosanoids,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MECP2 regulates transcription factors","MyD88-independent TLR4 cascade","A
cyl chain remodelling of PC","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (N
E) Reassembly","MAP kinase activation","RUNX2 regulates osteoblast differentiation","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of
 DPAn-3-derived 13-series resolvins","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recrui
tment mediated by RIP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ACAT1,ALOX5,CHUK,IKBKB,PLA2G1B,PPARG,PTGS1,PTGS2,SLC46A1,SLC7A11,TBXAS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{sulfasalazine,599-79-1,599791,Azulfidine,Salicylazosulfapyridine,Salazosulfapyridine,Sulphasalazine,Salazopyrin,Asulfidine,Salazopyridin,Accucol,Azopyrin,Sulcolon,Colo-Pleon,ColoPleon,Salazopiridazin
,Azopyrine,Benzosulfa,Reupirin,Salisulf,Salazosulfapyridin,SAM001246530,CPD000059146}

> <pdid>
PD001744

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17305

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
Cinchophen

> <ctcr_id>
5759

> <supplier_cmpd_id>
T0456

> <smiles>
OC(=O)c1cc(nc2ccccc12)c3ccccc3

> <pd_targets>
{KDM4E,LMNA}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{Cinchophen,132-60-5,132605,"2-Phenylquinoline-4-carboxylic acid","2Phenylquinoline4carboxylic acid","2-Phenyl-4-quinolinecarboxylic acid","2Phenyl4quinolinecarboxylic acid",Cinchopen,"2-Phenylcinchon
inic acid","2Phenylcinchoninic acid",Cinconal,Atophan,Cinchophene,Phenoquin,Quinofen,Quinophan,Quinophen,Tervalon,Atofan,"Cinchophenic acid",Aciphen,T0456,S4190}

> <pdid>
PD001146

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8593}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
    7.5987    1.1216    0.0000 Na  0  3
    5.0987    1.1216    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 C   0  0
   -5.1964    5.9922    0.0000 O   0  0
   -7.7942    5.9963    0.0000 O   0  5
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  4   1   1   2   1  12  -1  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17306

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
Olsalazine disodium

> <ctcr_id>
7296

> <supplier_cmpd_id>
T1544

> <smiles>
[Na+].[Na+].Oc1ccc(cc1C(=O)[O-])\N=N\c2ccc(O)c(c2)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OLSALAZINE SODIUM",6054-98-4,6054984,"6054 98 4",Dipentum,"Olsalazine Disodium","Disodium 5,5'-azodisalicylate","Disodium 5,5'azodisalicylate","Disodium 5,5' azodisalicylate","Benzoic acid, 3,3'-azo
bis(6-hydroxy-, disodium salt","Benzoic acid, 3,3'azobis(6hydroxy, disodium salt",Benz,S4041,"Olsalazine Sodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{135413505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   12.3506   -4.5483    0.0000 H   0  3
    9.8506   -4.5483    0.0000 Cl  0  5
   -1.2969  -10.5958    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -3.2299   -8.8602    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 10  1  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17307

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
Benzydamine hydrochloride

> <ctcr_id>
1787

> <supplier_cmpd_id>
T0726

> <smiles>
[H+].[Cl-].CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13

> <pd_targets>
{KDM4E,GUCY1A1,GUCY1A2,GUCY1B1,GUCY1B2,CYP2D6,CYP1A2,ALD,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Lyase,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Guanylate cyclase","Cytochrome P450 family 2","Cytochrome P450 family 1","Jumonji domain-containing",
"Soluble guanylate cyclase","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{AKOS015899302,SBB058129,"Benzydamine hydrochloride",132-69-4,132694,"Benzydamine HCl","Benzindamine hydrochloride","Benzidamine hydrochloride","Benzydamine (hydrochloride)",UNII-K2GI407R4Q,UNIIK2GI40
7R4Q,C19H24ClN3O,"132-69-4 (HCl)","132694 (HCl)",K2GI407R4Q,Benal,T0726,1505975,Prestw-297,"BENZYDAMINE HYDROCHLORIDE"}

> <pdid>
PD009138

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{46912033,65464,44666879}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -2.6044   -4.4969    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17308

> <plate>
PLATE 003

> <well>
G12

> <supplier_cmpd_name>
Fosfosal

> <ctcr_id>
4012

> <supplier_cmpd_id>
T1427

> <smiles>
OC(=O)c1ccccc1O[P](O)(O)=O

> <pd_targets>
{HPGD,ALDH1A1,HSD17B10,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compo
unds","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"2-(Phosphonooxy)benzoic acid","2(Phosphonooxy)benzoic acid",6064-83-1,6064831,Disdolen,"2-Carboxyphenyl phosphate","2Carboxyphenyl phosphate","Salicyl phosphate","o-Carboxyphenyl phosphate","oCarbox
yphenyl phosphate","2-Phosphonooxybenzoic acid","2Phosphonooxybenzoic acid","2-Phosphonoxybenzoic acid","2Phosphonoxybenzoic acid","Phosphonoxybenzoic acid","o-(Phosphonooxy)benzoic aci","o(Phosphonoo
xy)benzoic aci",T1427,1502012,Prestw-815,Fosfosal,FOSFOSAL}

> <pdid>
PD001434

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 C   0  0
    1.2894   -5.2638    0.0000 O   0  0
   -0.0210   -7.5070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17309

> <plate>
PLATE 003

> <well>
G13

> <supplier_cmpd_name>
Tolfenamic Acid

> <ctcr_id>
5585

> <supplier_cmpd_id>
T0784

> <smiles>
Cc1c(Cl)cccc1Nc2ccccc2C(O)=O

> <pd_targets>
{TTR,AKR1C3,HIF1A,KMT2A,MEN1,CYP2C9,MAPT,AR,LMNA,ALD,CYP3A4,PLA2G1B,FABP2,CYP2C19,ATG4B,HPGD,USP2,CYP1A2,FTL,RORC,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Auxiliary transport protein","Unclassified protein",Reader,"Cytochrome P450"
,"Nuclear receptor",Hydrolase,"Fatty acid binding protein family",Protease,Oxidoreductase,Bromodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","Cyst
eine protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protea
se CA clan","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P
450 2C19","Cysteine protease C19 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transthyretin,"Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Glycerophospholipid turnover","Fatty acid-binding proteins","Peptidases an
d proteinases","Prostaglandin synthases","CYP2 family: drug metabolising subset","Steroid hormone receptors","CYP3 family","Phospholipase A<sub>2</sub>","CA: Cysteine (C) Peptidases","CYP1 family","1F
. Retinoic acid-related orphans",Cyclooxygenase,"3C. 3-Ketosteroid receptors","C54: Aut2 peptidase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Cell Cycle",Autophagy,"Vesicle-mediated transport","Signaling by GPCR","
Metabolism of lipids","Cellular responses to stress","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription",Mitotic,Macroautophagy,"Membrane Trafficking","GP
CR downstream signalling","Metabolism of steroids","Cellular response to hypoxia","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic 
Transcription Pathway","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Triglyceride metabolism","trans-Golgi Network Vesicle Budding","Fatty acid metab
olism","G alpha (i) signalling events","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","A
ctivation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Trigl
yceride catabolism","Transcriptional Regulation by TP53","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","V
isual phototransduction","Synthesis of bile acids and bile salts",Xenobiotics,"Post NMDA receptor activation events","RUNX2 regulates bone development","Mitotic Anaphase","Biosynthesis of maresins","A
cyl chain remodelling of PC","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes 
(TX)","Biosynthesis of DPAn-3 SPMs","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Activation of AMPK d
ownstream of NMDARs","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Aromatic amine
s can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{RESTW20,"tolfenamic acid",13710-19-5,13710195,Clotam,Tolfedine,"2-((3-Chloro-2-methylphenyl)amino)benzoic Acid","2((3Chloro2methylphenyl)amino)benzoic Acid","N-(3-Chloro-2-methylphenyl)anthranilic ac
id","N(3Chloro2methylphenyl)anthranilic acid","GEA 6414","Acido tolfenamico","Acide tolfenamique","Acidum tolfenamicum",2-((3-Chloro-2-methylphenyl),2((3Chloro2methylphenyl),T0784,1501198,Prestw-205,"
Tolfenamic Acid","TOLFENAMIC ACID","Tolfenamic acid"}

> <pdid>
PD001455

> <targets>
{}

> <classes>
{antiinflammatory,analgesia}

> <pubchem_cids>
{610479}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17310

> <plate>
PLATE 003

> <well>
G14

> <supplier_cmpd_name>
Antipyrine

> <ctcr_id>
5507

> <supplier_cmpd_id>
T0734

> <smiles>
CN1N(C(=O)C=C1C)c2ccccc2

> <pd_targets>
{NAPRT,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Ligase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of lipids","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Nicotinate metabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Nicotinamide salvaging","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D
PAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{antipyrine,Phenazone,60-80-0,60800,Antipyrin,Phenazon,Analgesine,Anodynine,Anodynin,Azophen,Fenazone,"2,3-Dimethyl-1-phenyl-5-pyrazolone","2,3Dimethyl1phenyl5pyrazolone",Antipirin,Phenozone,Apirelina
,Azophene,Methozin,Parodyne,Phenazonum,Phenylone,Pyrazophyl,Sedatine,Sedatin,Dimethy,T0734,1500128,Prestw-29,Antipyrine,ANTIPYRINE}

> <pdid>
PD002469

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{2206}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0136    6.0070    0.0000 C   0  0
    0.0209    7.5070    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17311

> <plate>
PLATE 003

> <well>
G15

> <supplier_cmpd_name>
Salicoside

> <ctcr_id>
2134

> <supplier_cmpd_id>
T0443

> <smiles>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{EAD32BE1-198E-432C-9F44-DC0DC9A3305B,EAD32BE1198E432C9F44DC0DC9A3305B,salicin,138-52-3,138523,Salicoside,Salicine,D-(-)-Salicin,D()Salicin,"Salicyl alcohol glucoside",D-Salicin,DSalicin,"2-(Hydroxyme
thyl)phenyl beta-D-glucopyranoside","2(Hydroxymethyl)phenyl betaDglucopyranoside","Saligenin beta-D-glucopyranoside","Saligenin betaDglucopyranoside","alpha-Hydroxy-o-tolyl beta-D-glucopy","alphaHydro
xyotolyl betaDglucopy",T0443,1502255,SALICIN}

> <pdid>
PD001330

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{439503}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 Se  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17312

> <plate>
PLATE 003

> <well>
G16

> <supplier_cmpd_name>
Ebselen

> <ctcr_id>
116

> <supplier_cmpd_id>
T0825

> <smiles>
O=C1N([Se]c2ccccc12)c3ccccc3

> <pd_targets>
{GALE,HK1,HSD17B10,PLIN5,PKM,RORC,HIF1A,GNAI1,RGS12,POLB,SKA,NPSR1,G6PD-6PGL,MAPT,ALDH1A1,FFP,ALOX12,ALD,HPGD,THPO,TP53,GMNN,EPHX2,BBOX1,HDAC6,MPI,PHOSPHO1,TIM23,ACHE,UREA,UREB,REP,MAP2,BCHE,LMNA,PYK,
ALOX15,TIM10,PTGS1,KDM4E,TGR,KMT2A,MEN1,PMM2,ABHD5,PLIN1,ARRB1,IDO1,TCDB,TRXB,NFKB1,EHMT2,GLA,LEF,CYP3A4,EIF4G1,MIF,EHMT1,HDAC9,HDAC5,PANC,RMLC,MURA,CASP1,CYP2C19,PMP22,AMPC,CYP2C9,G6PD,HTT,FTL,METAP2
,ALDOA,CYP2D6,MTOR,NCF1,IDE,QSOX1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Other nuclear protein",Isomerase,Oxidoreductase,"Nuclear receptor",Kinase,"F
amily A G protein-coupled receptor",Transferase,Protease,Eraser,Phosphatase,Hydrolase,Reader,Writer,"Cytochrome P450",Ligase,Lyase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GP
CR)","Serine protease","Histone deacetylase","Cysteine protease","Lysine demethylase",Bromodomain,"Protein methyltransferase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","
Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","HDAC class IIb","Cysteine protease CA clan","Jumonji domain-containin
g","Metallo protease MAE clan","Cytochrome P450 family 3A","HDAC class IIa","Cysteine protease CD clan","Cytochrome P450 family 2C","Metallo protease MG clan","Cytochrome P450 family 2D","Atypical pro
tein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Serine protease S33 family","Cysteine protease C1A family","Metallo protease M34 family","Cytochrome
 P450 3A4","Cysteine protease C14 family","Cytochrome P450 2C19","Cytochrome P450 2C9","Metallo protease M24A subfamily","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein k
inase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover",Hydrolases,"Chromatin modifying enzymes","Acetylc
holine turnover","Anti-infective targets","1.13.11.- Dioxygenases","Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Neuropeptide S receptor",L
ipoxygenases,"Prostaglandin synthases","3.5.1.- Histone deacetylases (HDACs)","Viral protein targets",Cyclooxygenase,"1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","CYP3
 family","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases",Atypical,"ME: Metallo (M) Peptidases","Coronavirus (CoV) proteins","C14: Caspase","M24: Meth
ionyl aminopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","M16: Pitrilysin","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Immune System","Developm
ental Biology","Vesicle-mediated transport","Signal Transduction","Diseases of metabolism","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Metabolism of carbohyd
rates","RNA Polymerase II Transcription","Cellular responses to stress","Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipid
s","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Post-translational protein modification","Diseases of signal transduction by growth factor receptors and second m
essengers","Cytokine Signaling in Immune system",Translation,"Nervous system development","Membrane Trafficking","Signaling by GPCR","Adaptive Immune System","Diseases of glycosylation","SLC transport
er disorders","Branched-chain amino acid catabolism","Glucose metabolism","Generic Transcription Pathway","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Leishmania infection",
"Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug For
mation)","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Carnitine synthesis","Asparagine N-linked glycosylation","Phospholipid metabolism","SARS-CoV Infections","M Phase","Fatty
 acid metabolism","Oncogenic MAPK signaling","Tryptophan catabolism","Signaling by Interleukins","Sphingolipid metabolism","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation",
"Signaling by NOTCH1 in Cancer","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Triglyceride metabolism","Response 
to elevated platelet cytosolic Ca2+","Class I MHC mediated antigen processing & presentation",Deubiquitination,"Diseases associated with glycosylation precursor biosynthesis","Defective HK1 causes hex
okinase deficiency (HK deficiency)",Glycolysis,"Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynth
esis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional regulation by RUNX2","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchar
ide","LLO) and transfer to a nascent protein","Glycerophospholipid biosynthesis","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Signaling by RAS mutants","Inter
leukin-1 family signaling","Transcriptional Regulation by TP53","Glycosphingolipid metabolism","Uptake and function of anthrax toxins","Cap-dependent Translation Initiation","Interleukin-12 family sig
naling","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogenesis","G alpha (i) s
ignalling events","Triglyceride catabolism","Platelet degranulation","Antigen processing-Cross presentation","Ub-specific processing proteases","Defective GALE can cause Epimerase-deficiency galactose
mia (EDG)","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA recepto
r activation events","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Biosynthesis of maresins","R
UNX2 regulates bone development","Synthesis of substrates in N-glycan biosythesis","Synthesis of PC","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Synthesis of Prostaglandins (
PG) and Thromboxanes (TX)","Signaling downstream of RAS mutants","Interleukin-1 signaling","Regulation of TP53 Activity","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and 
subsequent binding to 43S","Interleukin-12 signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"TP53 Regulates Metabolic
 Genes","Regulation of MECP2 expression and activity","Visual phototransduction","Cross-presentation of particulate exogenous antigens (phagosomes)","ADORA2B mediated anti-inflammatory cytokines produ
ction","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Stabilization of p53","RUNX2 regulates osteoblast differentiation","Synthesis of GDP-mannose","Replication o
f the SARS-CoV-2 genome","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Activity through 
Methylation","Biosynthesis of maresin-like SPMs","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcr
iption of Caspase Activators and Caspases","CYP2E1 reactions","The phototransduction cascade","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiat
ion of Nuclear Envelope (NE) Reformation",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{ALB}

> <broad_moa>
{"cyclooxygenase inhibitor","glutathione peroxidase agonist","H+/K+-ATPase inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{ebselen,60940-34-3,60940343,"2-Phenyl-1,2-benzisoselenazol-3(2H)-one","2Phenyl1,2benzisoselenazol3(2H)one",Ebselenum,"2-phenyl-1,2-benzoselenazol-3-one","2phenyl1,2benzoselenazol3one",Ebselene,Ebsele
no,"2-phenylbenzo(d)(1,2)selenazol-3(2H)-one","2phenylbenzo(d)(1,2)selenazol3(2H)one",SPI-1005,SPI1005,"Ebselene (French)","Ebselenum (Latin)","Ebselen (INN)",T0825,SAM001247071,Prestw-740,Ebselen,CPD
000058445}

> <pdid>
PD002767

> <targets>
{Calcium Channel,HIV,Phosphatase,Virus Protease}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3194}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7742    0.0000 C   0  0
    0.0000    4.2742    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  3  0
  4  7  2  3
  7  8  1  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17313

> <plate>
PLATE 003

> <well>
G17

> <supplier_cmpd_name>
2-Amino-5-methyl-3-thiophenecarbonitrile

> <ctcr_id>
12087

> <supplier_cmpd_id>
T1376

> <smiles>
CC1=CC(C#N)=C(N)S1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3856458,138564-58-6,138564586,2-amino-5-methylthiophene-3-carbonitrile,2amino5methylthiophene3carbonitrile,2-Amino-5-methyl-3-thiophenecarbonitrile,2Amino5methyl3thiophenecarbonitrile,"3-Thiophenecar
bonitrile, 2-amino-5-methyl-","3Thiophenecarbonitrile, 2amino5methyl","2-amino-5-methyl thiophene-3-carbonitrile","2amino5methyl thiophene3carbonitrile",2-Amino-5-methyl-thiophene-3-carbonitrile,2Amin
o5methylthiophene3carbonitrile,2-amino-5-methylth,2amino5methylth,T1376}

> <pdid>
PD055635

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{689056}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    8.8933   -1.1190    0.0000 O   0  0
    6.3933   -1.1190    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  5
    3.8926    3.7566    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   2   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17314

> <plate>
PLATE 003

> <well>
G18

> <supplier_cmpd_name>
Amfenac Sodium Monohydrate

> <ctcr_id>
1997

> <supplier_cmpd_id>
T1720

> <smiles>
O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{61618-27-7,61618277,"Sodium 2-(2-amino-3-benzoylphenyl)acetate hydrate","Sodium 2(2amino3benzoylphenyl)acetate hydrate","Amfenac sodium monohydrate","Amfenac sodium hydrate",UNII-PPF9V8J28Y,UNIIPPF9V
8J28Y,"Amfenac sodium H2O","Amfenac (Sodium Hydrate)",PPF9V8J28Y,AHR-5850D,AHR5850D,"Amfenac sodium (USAN:JAN)","Sodium (2-amino-3-","Sodium (2amino3",T1720,S4149,"Amfenac Sodium Monohydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23663941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17315

> <plate>
PLATE 003

> <well>
G19

> <supplier_cmpd_name>
Cinnamic aldehyde

> <ctcr_id>
12088

> <supplier_cmpd_id>
T3S1553

> <smiles>
C1=CC=C(C=C1)C=CC=O

> <pd_targets>
{ALOX5,RORC,TRPA1,LMNA,FTSZ,XDH,STX1,ALDH1A1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel","Nuclear hormone rec
eptor subfamily 1","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Voltage-gated ion channels","1.-.-.- Oxidoreductases",Lipoxygenases,"1F. Retinoic acid-related orphans","Transient 
Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Ion channel transport",Mitotic,"Metabolism of nucleo
tides","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Stimuli-sensing channels","M Phase","Nucleobase catabolism","Phase I - Funct
ionalization of compounds","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","TRP channels","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesi
s of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"aldose reductase inhibitor","TRPV agonist"}

> <synonyms>
{3-phenylprop-2-enal,3phenylprop2enal,3-phenyl-propenal,3phenylpropenal,"Aldehyd skoricovy","Abion CA",formylstyrene,"NSC 16935",trans-Phenylacrolein,transPhenylacrolein,3-phenyl-prop-2-enal,ACMC-209c
ra,ACMC209cra,DSSTox_CID_4835,DSSToxCID4835,DSSTox-CID-4835,"DSSTox CID 4835","Propenaldehyde, 3-phenyl-","Propenaldehyde, 3phenyl",3-phenyl-2-propen-1-one,3phenyl2propen1one,3-phenylprop-2-en-,3pheny
lprop2en,T4S1551,T3S1553,Cinnamaldehyde,"Cinnamic aldehyde"}

> <pdid>
PD013956

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2090   -2.9918    0.0000 C   0  0
   -3.9139   -3.7485    0.0000 O   0  0
   -6.5117   -3.7354    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17316

> <plate>
PLATE 003

> <well>
G20

> <supplier_cmpd_name>
Mefenamic acid

> <ctcr_id>
4285

> <supplier_cmpd_id>
T0890

> <smiles>
Cc1cccc(Nc2ccccc2C(O)=O)c1C

> <pd_targets>
{HIF1A,CYP3A4,RORC,AKR1C1,NLRP3,PTGS2,ABCB11,AKR1C2,PTGS1,AKR1B10,AKR1B1,AKR1C3,MPO,TDP1,CYP1A2,NAPRT,KMT2A,MEN1,ACHE,LMNA,CYP2C9,TRPA1,KCNQ1,TRPM3}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Ion channel","Cytochrome P450","Nuclear receptor",Oxidoreductase,"Primary active trans
porter",Hydrolase,Ligase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Cytochrome P450 family 1",Bromodomain,"Cytochrome 
P450 family 2","Transient receptor potential channel","Potassium channels","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Cytochrome P450 family 1A","Cyto
chrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Catalytic receptors","Eicosanoid turnover","ATP-binding cassette transporter family","1.-.-.- Oxidoreducta
ses","Acetylcholine turnover","Voltage-gated ion channels","CYP3 family","1F. Retinoic acid-related orphans","Pattern recognition receptors",Cyclooxygenase,"ABCB subfamily","Prostaglandin synthases","
CYP1 family","CYP2 family: drug metabolising subset","Transient Receptor Potential channels","Potassium channels","NOD-like receptor family","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)",Disease,"Immune System","DNA Repair","Cell Cycle","Transport of small molecules","Muscle contraction","Cellular r
esponses to stress","Metabolism of lipids","RNA Polymerase II Transcription","Infectious disease","Metabolism of vitamins and cofactors","Innate Immune System","DNA Double-Strand Break Repair","Biolog
ical oxidations",Mitotic,"Ion channel transport","Cardiac conduction","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Metabo
lism of steroids","Leishmania infection","Fatty acid metabolism","Metabolism of fat-soluble vitamins","ROS and RNS production in phagocytes","Nonhomologous End-Joining (NHEJ)","Phase I - Functionaliza
tion of compounds","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","M Phase","Stimuli-sensing channels","Phase 2 - plateau phase","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Cell recruitment (pro-inflammatory response)","Biosyn
thesis of DPA-derived SPMs","Arachidonic acid metabolism","Retinoid metabolism and transport","Metabolism of steroid hormones","Events associated with phagocytolytic activity of PMN cells","Cytochrome
 P450 - arranged by substrate type","Nicotinate metabolism","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","TRP channels","Biosynthesis of maresins","RUNX3 Regulates Immune Respon
se and Cell Migration","Synthesis of bile acids and bile salts","Purinergic signaling in leishmaniasis infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Pregnenolone biosynthesis",Xenobiotics,"Nicotinamide salvaging","Synthesis of PC","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 24-hydroxycholest
erol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{KCNQ1,PTGS1,PTGS2,TRPM3}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{61-68-7,61687,Ponstel,"2-((2,3-dimethylphenyl)amino)benzoic acid","2((2,3dimethylphenyl)amino)benzoic acid",Ponstan,"Mephenamic acid","2-((2,3-Dimethylphenyl)amino)benzoic acid","2((2,3Dimethylphenyl
)amino)benzoic acid",Parkemed,Coslan,Mefacit,Ponalar,"Methenamic acid","Mephenaminic acid",Mefenaminsaeure,Bonab,T0890,SAM002554908,1501103,Prestw-54,"Mefenamic acid",CPD000058188,"MEFENAMIC ACID"}

> <pdid>
PD001903

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{4044}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  5
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.8982   -0.7518    0.0000 Bi  0  1
    6.3982   -0.7518    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
M  CHG  4   3  -1   6  -1  11   3  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17317

> <plate>
PLATE 003

> <well>
G21

> <supplier_cmpd_name>
Bismuth subsalicylat

> <ctcr_id>
10928

> <supplier_cmpd_id>
T0424

> <smiles>
O=C([O-])c1c([O-])cccc1.[Bi+3].[OH-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s4032,Q81890,89262-EP2275420A1,89262EP2275420A1,89262-EP2305652A2,89262EP2305652A2,AB01568264_01,AB0156826401,AB01568264-01,"AB01568264 01",T0424,"Bismuth subsalicylat"}

> <pdid>

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{53629521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17318

> <plate>
PLATE 003

> <well>
G22

> <supplier_cmpd_name>
Phenacetin

> <ctcr_id>
5887

> <supplier_cmpd_id>
T0778

> <smiles>
CCOc1ccc(NC(C)=O)cc1

> <pd_targets>
{KMT2A,MEN1,LMNA,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic A
naphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{phenacetin,62-44-2,62442,N-(4-Ethoxyphenyl)acetamide,N(4Ethoxyphenyl)acetamide,Acetophenetidin,Acetphenetidin,Acetophenetidine,Acetophenetin,Phenacetine,4'-Ethoxyacetanilide,4'Ethoxyacetanilide,p-Ace
tophenetidide,pAcetophenetidide,Contradouleur,Achrocidin,Codempiral,Commotional,Contradol,Phenazetin,Acetamide,N-,N,T0778,1500642,Prestw-533,Phenacetin,PHENACETIN}

> <pdid>
PD001703

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{4754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.8323   -2.5073    0.0000 C   0  0
    5.2865   -1.1101    0.0000 C   0  0
    3.8538   -0.6657    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.4987   -3.0043    0.0000 C   0  0
    3.5966   -4.0263    0.0000 C   0  0  1  0  0  0
    5.0802   -3.8051    0.0000 C   0  0
    3.1522   -5.4590    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -5.2010    2.9977    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.8500   -4.2096    0.0000 C   0  0
   -3.3500   -4.2072    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    8.3323   -1.2295    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  8  1  1
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 10 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17319

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Besifloxacin HCl

> <ctcr_id>
11272

> <supplier_cmpd_id>
T6406

> <smiles>
C1CCN(C[C@@H](C1)N)c1c(cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1)F.Cl

> <pd_targets>
{GYRA,GYRB,PARC,PARE}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Besifloxacin hydrochloride","Besifloxacin HCl",405165-61-9,405165619,Besivance,"Besifloxacin (Hydrochloride)",UNII-7506A6J57T,UNII7506A6J57T,BOL-303224-A,BOL303224A,"Besifloxacin HCl (Besivance)","B
esifloxacin hydrochloride (USAN)",SS734,7506A6J57T,"405165-61-9 (HCl)","405165619 (HCl)",B,T6406}

> <pdid>
PD009234

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{10224595}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   10.6857   -0.5742    0.0000 Na  0  3
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1017    6.1218    0.0000 C   0  0
   -4.6332    7.5468    0.0000 C   0  0
   -3.1333    7.5416    0.0000 C   0  0
   -2.6747    6.1134    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    5.3265   -4.2780    0.0000 C   0  0
    6.3872   -3.2163    0.0000 N   0  0
    7.8374   -3.6031    0.0000 O   0  0
    8.8975   -2.5420    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 N   0  0
    7.0226   -7.7470    0.0000 C   0  0
    8.1851   -8.6948    0.0000 N   0  0
    5.5724   -8.1304    0.0000 S   0  0
    4.7596   -6.8697    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 30  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17320

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
Sodium ceftiofur

> <ctcr_id>
10955

> <supplier_cmpd_id>
T0198

> <smiles>
[Na+].N([C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC(=O)c1ccco1)C(=O)/C(=N/OC)/c1nc(N)sc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ceftiofur sodium","Ceftiofur sodium salt",Naxcel,104010-37-9,104010379,"Ceftiofur (sodium)","CCRIS 7601","Ceftiofur monosodium salt",U-64279E,U64279E,UNII-NHI34IS56E,UNIINHI34IS56E,"CM 31-916","CM 3
1916",NHI34IS56E,CHEBI:31383,"Ceftiofur sodium (USAN)",PubChem13661,"Ceftiofur so",T0198,"Sodium ceftiofur"}

> <pdid>

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{23671563}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
   -3.8763    8.2639    0.0000 N   0  0
   -2.5814    7.5068    0.0000 C   0  0
   -2.5887    6.0060    0.0000 C   0  0  1  0  0  0
   -1.2918    5.2523    0.0000 O   0  0
   -1.2961    3.7523    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    5.2480    1.3622    0.0000 O   0  0
    6.2518    0.2476    0.0000 C   0  0  2  0  0  0
    7.7415    0.4074    0.0000 C   0  0
    8.3495    1.7786    0.0000 O   0  0
    5.5018   -1.0515    0.0000 C   0  0  1  0  0  0
    6.1141   -2.4189    0.0000 O   0  0
    7.6070   -2.5736    0.0000 C   0  0  1  0  0  0
    8.4845   -1.3569    0.0000 O   0  0
    9.9768   -1.5084    0.0000 C   0  0  1  0  0  0
   10.8522   -0.2893    0.0000 C   0  0
   10.2353    1.0779    0.0000 N   0  0
   10.5917   -2.8766    0.0000 C   0  0  1  0  0  0
   12.0841   -3.0281    0.0000 O   0  0
    9.7143   -4.0932    0.0000 C   0  0  2  0  0  0
   10.3293   -5.4614    0.0000 O   0  0
    8.2220   -3.9417    0.0000 C   0  0  1  0  0  0
    7.3447   -5.1584    0.0000 N   0  0
    4.0346   -0.7397    0.0000 C   0  0  1  0  0  0
    2.9140   -1.7368    0.0000 O   0  0
   -2.5973    3.0060    0.0000 C   0  0  2  0  0  0
   -2.6015    1.5060    0.0000 N   0  0
   -3.8942    3.7597    0.0000 C   0  0  1  0  0  0
   -5.1953    3.0133    0.0000 O   0  0
   -3.8899    5.2597    0.0000 C   0  0  2  0  0  0
   -5.1868    6.0133    0.0000 O   0  0
   15.8848    1.7711    0.0000 O   0  0
   15.8848    0.2711    0.0000 S   0  0
   15.8848   -1.2289    0.0000 O   0  0
   14.5855   -0.4785    0.0000 O   0  0
   17.1841   -0.4785    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  7  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 24  1  0
 33 34  1  1
 22 35  1  0
 35 17  1  0
 35 36  1  1
  5 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41  3  1  0
 41 42  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17321

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
Neomycin Sulphate B

> <ctcr_id>
1760

> <supplier_cmpd_id>
T2096

> <smiles>
NC[C@H]1OC(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OC3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NEOMYCIN SULFATE",1405-10-3,1405103,SR-05000001924,SR05000001924,SPECTRUM1500427,HMS500C06,HMS1923K09,HMS2091H14,Pharmakon1600-01500427,Pharmakon160001500427,CCG-39721,CCG39721,NSC757240,NSC-757240,
SR-05000001924-1,SR050000019241,SR-05000001924-4,SR050000019244,T0950,T1104,T2096,1500427,"Neomycin sulfate","Paromomycin Sulfate","Neomycin Sulphate B"}

> <pdid>
PD007969

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702091}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 16 20  1  0
 20 11  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17322

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Clinafloxacin

> <ctcr_id>
801

> <supplier_cmpd_id>
T1283

> <smiles>
NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2Cl)C(O)=O

> <pd_targets>
{POLB,SKA}

> <pathway_gtopdb>
{Enzyme,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{CLINAFLOXACIN,105956-97-6,105956976,CI-960,CI960,C17H17ClFN3O3,"Clinafloxacin (hydrochloride)","AM-1091;CI-960;PD 127391","AM1091;CI960;PD 127391","Clinafloxacin (INN)","AM 1091 (hydrochloride); CI 9
60 (hydrochloride);PD127391 (hydrochloride)","Clinafloxacin CI96 AM1091",AM-1091,AM1091,P,T1283,Prestw-1379,Clinafloxacin}

> <pdid>
PD013085

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60063,4921596}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17323

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
p-Coumaric acid

> <ctcr_id>
12089

> <supplier_cmpd_id>
T2863

> <smiles>
c1cc(ccc1/C=C/C(=O)O)O

> <pd_targets>
{TYR,CA14,CA6,CA13,CA12,CA5A,AKR1B1,CA9,ESR2,MTCA1,CA3,CA1,CA4,AKR1B10,DPP4,MTCA2,CA5B,DYRK1A,MAL12,CA7,CA2,XDH,ESR1,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,Lyase,"Nuclear receptor",Protease,Kinase,Hydrolase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Serin
e protease","Protein Kinase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan","CMGC protein kinase group","Carboxylic acid receptor","
Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S9B subfamily","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 3 group A member 1","Hydroxycarboxylic acid
 receptor","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Nuclear hormone receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Steroid hormone recept
ors","SC: Serine (S) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Hydroxycarboxylic acid receptors","3A. Estrogen receptors","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","Immune System","Transport of small molecules","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)","Metab
olism of amino acids and derivatives","Reversible hydration of carbon dioxide","Metabolism of lipids","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling 
in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of vitamins and cofactors","Peptide hormone metabolism",Mitotic,"Metabolism of nucleotides","RNA Polymerase II Transcription","Signaling
 by GPCR","Melanin biosynthesis","Metabolism of steroids","Cellular response to hypoxia","PIP3 activates AKT signaling","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","Metabolism of fat-soluble vitamins","Incretin synthesis",secretion,"and inactivation","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Generic Transcription Pathway","GPCR ligand 
binding","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor","Negative regulation of the PI3K/AKT network","Interleukin-12 family signaling","Retinoid metaboli
sm and transport",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G0 and Early G1","Purine catabolism","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Pr
egnenolone biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-12 signaling","RUNX1 regulates estrogen receptor mediated transcription","Hydroxycarboxylic acid-binding receptor
s","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{HCAR2,PTGR1}

> <broad_moa>
{}

> <synonyms>
{"COUMARIC ACI","p-coumaric acid","pcoumaric acid","4-Hydroxycinnamic acid","4Hydroxycinnamic acid",501-98-4,501984,"p-Hydroxycinnamic acid","pHydroxycinnamic acid","4-Coumaric acid","4Coumaric acid",
"trans-4-Hydroxycinnamic acid","trans4Hydroxycinnamic acid",7400-08-0,7400080,"trans-p-Coumaric acid","transpCoumaric acid","3-(4-hydroxyphenyl)acrylic acid","3(4hydroxyphenyl)acrylic acid","p-Cumaric
 acid","pCumaric acid","Para-Coumaric acid","ParaCoumaric acid",Hydr,T7053,T2863,"p-Hydroxy-cinnamic acid","p-Coumaric acid"}

> <pdid>
PD006508

> <targets>
{Antibiotic,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Microbiology&Virology,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 13  0  0  1  0            999 V2000
   21.6999    0.3750    0.0000 Cl  0  5
   19.1999    0.3750    0.0000 Cl  0  5
    3.9032   -2.2490    0.0000 C   0  0
    2.6031   -1.5008    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0  2  0  0  0
    9.1030    2.2508    0.0000 C   0  0
   10.4031    2.9990    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   16.6999    0.3750    0.0000 H   0  3
   14.1999    0.3750    0.0000 H   0  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
M  CHG  4   1  -1   2  -1  17   1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17324

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Ethambutol dihydrochloride

> <ctcr_id>
6175

> <supplier_cmpd_id>
T0810

> <smiles>
[Cl-].[Cl-].CC[C@H](CO)NCCN[C@H](CC)CO.[H+].[H+]

> <pd_targets>
{LMNA,FFP,ABCC3,EMBC,EMBB,EMBA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transporter,Transferase,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","M Phase","Metabolism of steroids","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile a
cids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Ethambutol 2HCl",1070-11-7,1070117,"1070 11 7",C10H24N2O2.2HCl,22196-75-4,22196754,"22196 75 4",MFCD00216025,Prestwick_208,Prestwick208,Prestwick-208,"Prestwick 208","Ethambutol Hydrochloride,(S)",A
RONIS24117,SCHEMBL9949005,C,Prestw-28,"Ethambutol dihydrochloride"}

> <pdid>
PD003004

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 15  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 27 28  1  6
 11 29  1  0
 29  6  1  0
 29 30  1  0
 30  2  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17325

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Oleanolic Acid

> <ctcr_id>
7816

> <supplier_cmpd_id>
T2865

> <smiles>
CC1(C)CC(C2CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S2334,"Oleanolic Acid"}

> <pdid>
PD021616

> <targets>
{Autophagy,Endogenous Metabolite,HIV}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135391162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17326

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Maleic acid

> <ctcr_id>
12090

> <supplier_cmpd_id>
T4913

> <smiles>
OC(=O)\C=C/C(O)=O

> <pd_targets>
{TSHR,SUCNR1,TP53,EGLN1,NAHY}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Glycohormone receptor","Carboxylic acid 
receptor","Succinate receptor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Succinate receptor",Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR","Cell Cycle Checkpoints","Leishmania infection","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Leishma
nia parasite growth and survival","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA 
Damage Response","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Cellular responses to external stimuli","Cellular r
esponses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"maleic acid",110-16-7,110167,"cis-butenedioic acid","cisbutenedioic acid","Toxilic acid","Maleinic acid","Malenic acid","(2Z)-but-2-enedioic acid","(2Z)but2enedioic acid","2-Butenedioic acid (2Z)-",
"2Butenedioic acid (2Z)","2-Butenedioic acid (Z)-","2Butenedioic acid (Z)",maleate,"cis-1,2-Ethylenedicarboxylic acid","cis1,2Ethylenedicarboxylic acid","Butenedioic acid, (Z)-","Butenedioic acid, (Z)
",T3763,T4913,"Fumaric acid","Maleic acid"}

> <pdid>
PD013819

> <targets>
{"Glutamate Decarboxylase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{444266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17327

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
4-Chlorosalicylic acid

> <ctcr_id>
12091

> <supplier_cmpd_id>
T0666

> <smiles>
OC(=O)c1c(O)cc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CHLOROSALICYLIC ACI",SBB058792,"4-Chlorosalicylic acid","4Chlorosalicylic acid",5106-98-9,5106989,"4-Chloro-2-hydroxybenzoic acid","4Chloro2hydroxybenzoic acid","4-chloro salicylic acid","4chloro sa
licylic acid","Benzoic acid, 4-chloro-2-hydroxy-","Benzoic acid, 4chloro2hydroxy","2-Hydroxy-4-chlorobenzoic acid","2Hydroxy4chlorobenzoic acid","4-chloro-2-hydroxy-benzoic acid","4chloro2hydroxybenzo
ic acid","Salicylic acid",4-chlo,4chlo,T0666}

> <pdid>
PD055465

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{78782}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2010    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.8500   -4.2096    0.0000 C   0  0
   -3.3500   -4.2072    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 14  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17328

> <plate>
PLATE 003

> <well>
H12

> <supplier_cmpd_name>
Orbifloxacin

> <ctcr_id>
10970

> <supplier_cmpd_id>
T0292

> <smiles>
C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(F)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{ORBIFLOXACIN,113617-63-3,113617633,Orbax,UNII-660932TPY6,UNII660932TPY6,660932TPY6,NCGC00160518-01,NCGC0016051801,DSSTox_CID_26201,DSSToxCID26201,DSSTox-CID-26201,"DSSTox CID 26201",DSSTox_RID_81432,
DSSToxRID81432,DSSTox-RID-81432,"DSSTox RID 81432",DSSTox_GSID_46201,DSSToxGSID46201,DSSTox-GSID-46201,"DSSTox GSID 46201",SMR000544203,CAS-113617-63-3,CAS113617633,SR-01000790054,SR01000790054,"Orbif
loxacin (USP:INN:BAN)",MFCD00864858,SpecPlus_000366,SpecPlus000366,SpecPlus-000366,"SpecPlus 000366","CP 104354",O,T0292,Orbifloxacin}

> <pdid>
PD000884

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{60605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.3163    9.7502    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17329

> <plate>
PLATE 003

> <well>
H13

> <supplier_cmpd_name>
Sulfisomidine

> <ctcr_id>
11218

> <supplier_cmpd_id>
T3288

> <smiles>
Cc1cc(nc(n1)C)NS(=O)(=O)c1ccc(cc1)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{SULFISOMIDINE,sulfisomidin,Sulfaisodimidine,515-64-0,515640,Sulphasomidine,Sulfasomidine,Sulfadimetine,"4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide","4aminoN(2,6dimethylpyrimidin4yl)benz
enesulfonamide",Sulfaisodimerazine,Elkosin,Domian,Sulfaisodimidinum,Solfisomidina,Aristamid,Aristogyn,T3288,Sulfisomidine}

> <pdid>
PD000502

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{5343}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 53  0  0  0  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    4.4162   -3.6593    0.0000 O   0  0
    3.4546   -4.8116    0.0000 C   0  0
    3.9685   -6.2208    0.0000 C   0  0
    3.0050   -7.3705    0.0000 C   0  0
    2.0137   -8.4963    0.0000 C   0  0
    4.4690   -7.5907    0.0000 O   0  0
    5.4329   -6.4414    0.0000 C   0  0
    1.5277   -7.1110    0.0000 C   0  0
    0.5642   -8.2607    0.0000 O   0  0
    1.0137   -5.7018    0.0000 C   0  0
   -0.4637   -5.4423    0.0000 C   0  0
    1.9771   -4.5521    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    6.4969   -3.7508    0.0000 O   0  0
    7.7946   -4.5047    0.0000 C   0  0
    9.0943   -3.7556    0.0000 O   0  0
   10.3928   -4.5065    0.0000 C   0  0
   11.6923   -3.7573    0.0000 C   0  0
   10.3918   -6.0065    0.0000 C   0  0
    9.0923   -6.7556    0.0000 C   0  0
    7.7937   -6.0048    0.0000 C   0  0
    6.4942   -6.7539    0.0000 O   0  0
    9.0944   -8.2565    0.0000 N   0  0
   10.3940   -9.0055    0.0000 C   0  0
    7.7962   -9.0079    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.7644   -2.9996    0.0000 C   0  0
    9.0812   -0.7199    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6164    1.4691    0.0000 C   0  0
   -0.0163    1.4692    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49  3  1  0
 49 50  1  0
 49 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17330

> <plate>
PLATE 003

> <well>
H14

> <supplier_cmpd_name>
Erythromycin

> <ctcr_id>
3384

> <supplier_cmpd_id>
T1032

> <smiles>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <pd_targets>
{MLNR,CYP3A4,ALB,KCNH2,AMPC,AOX1,ABCB1,CYP1B1,ABCB1A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Secreted protein","Ion channel",Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Hydrolase,Oxidoreductase,"Primary active tr
ansporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Potassium channels","ATP-binding cassette","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","Cytochrome P45
0 family 3A","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 family 1B","Motilin receptor","Cytochrome P450 3A4","Cytochrome P450 1B1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Motilin receptor","CYP3 family","
Potassium channels","ABCB subfamily","CYP1 family","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Muscle contraction","Signaling by GPCR","Metabolism of lipids","Cardiac conduction","Metabolism of vitamins and cofactors","Abacavir transport and metabolism","Biolo
gical oxidations","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Phase 3 - rapid repolarisation","Metabolism of water-soluble vitamins and 
cofactors","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism",
"Vitamins B6 activation to pyridoxal phosphate","Cytochrome P450 - arranged by substrate type","Peptide ligand-binding receptors","Biosynthesis of maresins","Recycling of bile acids and salts","Endoge
nous sterols","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Erythromid,Pantomicina,Propiocine,Abboticin,Dotycin,Erycinum,Eryderm,Ilocaps,Erycin,Kesso-Mycin,KessoMycin,Taimoxin-F,TaimoxinF,Erythrogran,Ilotycin,ERYC,erythro,Eritrocina,Erythroguent,Torlamicina,E
rmycin,Erycette,Robimycin,Stiemycin,Erycen,Erygel,Erytab,Inderm,T1032,S1635,Erythromycin}

> <pdid>
PD002345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3255}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17331

> <plate>
PLATE 003

> <well>
H15

> <supplier_cmpd_name>
Pipemidic acid

> <ctcr_id>
4953

> <supplier_cmpd_id>
T0396

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cnc(nc12)N3CCNCC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"8-ethyl-5-keto-2-piperazin-4-ium-1-yl-pyrido(2,3-d)pyrimidine-6-carboxylate","8ethyl5keto2piperazin4ium1ylpyrido(2,3d)pyrimidine6carboxylate",BPBio1_000786,BPBio1000786,BPBio1-000786,"BPBio1 000786"
,"pipemidic acid",51940-44-4,51940444,"Acido pipemidico","Acide pipemidique","Acidum pipemidicum",UNII-LT12J5HVR8,UNIILT12J5HVR8,LT12J5HVR8,MLS000028608,Deblaston,Pipedac,T0396,1502024,Prestw-897,"Pip
emidic acid","PIPEMIDIC ACID"}

> <pdid>
PD001425

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{6921791,4831}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 C   0  0
  -10.3995   -1.4838    0.0000 C   0  0
   -9.0964    0.7635    0.0000 C   0  0
  -10.3966    0.0160    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 S   0  0
   -6.2484    4.2507    0.0000 C   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 C   0  0
   -2.9105    6.2349    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 34 35  1  0
  4 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17332

> <plate>
PLATE 003

> <well>
H16

> <supplier_cmpd_name>
Cefditoren pivoxil

> <ctcr_id>
846

> <supplier_cmpd_id>
T1405

> <smiles>
CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C=Cc3scnc3C)c4csc(N)n4

> <pd_targets>
{MAPT,HPGD,CYP3A4,ALDH1A1,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4",Protease,"Serine protease","Serine protease SE clan","Se
rine protease S11 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Pos
t NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{117467-28-4,117467284,"117467 28 4",Spectrum2_000647,Spectrum2000647,Spectrum2-000647,"Spectrum2 000647",SPBio_000653,SPBio000653,SPBio-000653,"SPBio 000653",AKOS026750101,FT-0603054,FT0603054,"FT 06
03054",S1768,"Cefditoren Pivoxil"}

> <pdid>
PD000913

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6728941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17333

> <plate>
PLATE 003

> <well>
H17

> <supplier_cmpd_name>
Dehydroacetic acid

> <ctcr_id>
12092

> <supplier_cmpd_id>
T0899

> <smiles>
CC(=O)C1C(=O)OC(=CC1=O)C

> <pd_targets>
{ALOX5}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-serie
s resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DEHYDROACETIC ACID",520-45-6,520456,"3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione","3Acetyl6methyl2Hpyran2,4(3H)dione",Methylacetopyronone,"2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-","2HPyran2,4(3H)dio
ne, 3acetyl6methyl","Biocide 470F","Acetic acid, dehydro-","Acetic acid, dehydro","3-acetyl-6-methylpyran-2,4-dione","3acetyl6methylpyran2,4dione",3-Acetyl-6-methyl-2,3Acetyl6methyl2,4,T0899,"Dehydroa
cetic acid"}

> <pdid>
PD002514

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{122903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 54  0  0  0  0            999 V2000
   17.9864   -1.8831    0.0000 O   0  0
   15.4864   -1.8831    0.0000 O   0  0
   -2.4289    1.3069    0.0000 C   0  0
   -1.2813    2.2727    0.0000 C   0  0
    0.1200    1.7661    0.0000 C   0  0
    0.8286   -0.0881    0.0000 O   0  0
    2.3067    0.1720    0.0000 C   0  0
    2.8197    1.5816    0.0000 O   0  0
    3.2718   -0.9774    0.0000 C   0  0
    2.7587   -2.3869    0.0000 C   0  0
    4.7499   -0.7172    0.0000 C   0  0
    5.7170    0.4305    0.0000 O   0  0
    7.1946    0.1678    0.0000 C   0  0
    7.7126    1.5755    0.0000 C   0  0
    9.1907    1.8309    0.0000 C   0  0
   10.6746    2.0500    0.0000 C   0  0
    8.2153    2.9446    0.0000 O   0  0
    8.6627    4.3763    0.0000 C   0  0
   10.1509    0.6785    0.0000 C   0  0
   11.6290    0.9339    0.0000 O   0  0
    9.6330   -0.7293    0.0000 C   0  0
   10.5932   -1.8817    0.0000 C   0  0
    8.1549   -0.9846    0.0000 O   0  0
    5.7150   -1.8666    0.0000 C   0  0
    5.2019   -3.2762    0.0000 C   0  0
    7.1931   -1.6065    0.0000 C   0  0
    8.1554   -2.7582    0.0000 O   0  0
    7.6401   -4.1677    0.0000 C   0  0
    6.1619   -4.4232    0.0000 O   0  0
    5.6440   -5.8309    0.0000 C   0  0
    4.1659   -6.0863    0.0000 C   0  0
    6.6042   -6.9833    0.0000 C   0  0
    8.0823   -6.7280    0.0000 C   0  0
    8.6002   -5.3202    0.0000 C   0  0
   10.0783   -5.0649    0.0000 O   0  0
    9.0407   -7.8830    0.0000 N   0  0
    8.5208   -9.2900    0.0000 C   0  0
   10.5192   -7.6302    0.0000 C   0  0
    7.7061   -0.1969    0.0000 C   0  0
    8.6431   -1.3683    0.0000 C   0  0
    8.1857    1.2243    0.0000 O   0  0
    6.7410    0.9525    0.0000 C   0  0
    7.2541    2.3620    0.0000 C   0  0
    8.7312    2.6227    0.0000 C   0  0
    6.2890    3.5114    0.0000 C   0  0
    4.8109    3.2512    0.0000 N   0  0
    4.2978    1.8417    0.0000 C   0  0
    3.8458    4.4006    0.0000 C   0  0
    4.3588    5.8102    0.0000 C   0  0
    2.3677    4.1405    0.0000 C   0  0
    1.4037    5.2897    0.0000 O   0  0
    1.8546    2.7310    0.0000 C   0  0
    3.2478    3.2869    0.0000 C   0  0
    1.5258    1.2675    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 13  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 26 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52  5  1  0
 52 53  1  0
 52 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17334

> <plate>
PLATE 003

> <well>
H18

> <supplier_cmpd_name>
Azithromycin dihydrate

> <ctcr_id>
6356

> <supplier_cmpd_id>
T1419

> <smiles>
O.O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O

> <pd_targets>
{LMNA,MLNR,CYP3A4,TSHR,PADI4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Short peptide receptor (famil
y A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Motilin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","3.5.3.15 Peptidyl arginine deiminases (PADI)","Motilin receptor","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,"Chromatin organization",Mitotic,"Signaling by GPCR","Metabolism of lipids","Infectious disease","Chromatin modifying enzymes","M Phase","GPCR li
gand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SP
Ms","Leishmania parasite growth and survival","Mitotic Anaphase","Peptide ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{117772-70-0,117772700,FT-0602890,FT0602890,S4147,"Azithromycin Dihydrate"}

> <pdid>
PD000892

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{21946473}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17335

> <plate>
PLATE 003

> <well>
H19

> <supplier_cmpd_name>
Broxyquinoline

> <ctcr_id>
3676

> <supplier_cmpd_id>
T0701

> <smiles>
Oc1c(Br)cc(Br)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{broxyquinoline,"5,7-Dibromoquinolin-8-ol","5,7Dibromoquinolin8ol",521-74-4,521744,"5,7-Dibromo-8-hydroxyquinoline","5,7Dibromo8hydroxyquinoline","5,7-Dibromo-8-quinolinol","5,7Dibromo8quinolinol",Bro
xyquinolin,Dibromoxin,Dibromoxine,Dibromoxyquinoline,Broxiquinoline,Dibromoquin,Fenilor,Broxykinolin,Dibromoksin,Paramiba,Brod,1500623,BROXYQUINOLINE}

> <pdid>
PD000622

> <targets>
{Parasite}

> <classes>
{antiinfectant,disinfectant,Anti-infection}

> <pubchem_cids>
{2453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    5.1955   -1.5099    0.0000 O   0  0
    5.1924   -3.0099    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 S   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.4999   -7.0400    0.0000 H   0  0
    3.2694   -7.3158    0.0000 C   0  0  2  0  0  0
    2.8338   -8.7456    0.0000 N   0  0
    1.3720   -9.0854    0.0000 C   0  0
    0.9345  -10.5211    0.0000 C   0  0
   -0.5274  -10.8609    0.0000 C   0  0
   -1.0929  -12.2365    0.0000 C   0  0
   -2.5871  -12.1050    0.0000 S   0  0
   -2.9238  -10.6432    0.0000 C   0  0
   -4.3042  -10.0564    0.0000 N   0  0
   -1.6376   -9.8713    0.0000 N   0  0
    1.9616  -11.6154    0.0000 N   0  0
    3.4231  -11.2739    0.0000 O   0  0
    4.4497  -12.3676    0.0000 C   0  0
    0.3476   -7.9897    0.0000 O   0  0
    4.5818   -6.5894    0.0000 C   0  0
    6.0183   -7.0210    0.0000 O   0  0
    6.4901   -3.7622    0.0000 O   0  0
   10.2907   -2.8091    0.0000 O   0  5
   10.2907   -4.3091    0.0000 S   0  0
    8.9915   -5.0587    0.0000 O   0  0
   10.2907   -5.8091    0.0000 O   0  0
   11.5900   -5.0587    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  7  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  3
 30 25  1  0
 24 31  2  0
 31 32  1  0
 32 33  1  0
 23 34  2  0
 21 35  1  0
 35  4  1  0
 35 36  2  0
  2 37  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  2  0
M  CHG  2   7   1  38  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17336

> <plate>
PLATE 003

> <well>
H20

> <supplier_cmpd_name>
Cefquinome sulfate

> <ctcr_id>
12093

> <supplier_cmpd_id>
T4270

> <smiles>
O=C(C(N12)=C(C[N+]3=C4CCCCC4=CC=C3)CS[C@]2([H])[C@H](NC(/C(C5=CSC(N)=N5)=N\OC)=O)C1=O)O.[O-]S(=O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cefquinome sulfate",118443-89-3,118443893,T4270}

> <pdid>

> <targets>
{Bacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{10484088}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   -1.2792    8.2512    0.0000 N   0  0
   -2.5814    7.5068    0.0000 C   0  0
   -2.5887    6.0060    0.0000 C   0  0  1  0  0  0
   -1.2918    5.2523    0.0000 O   0  0
   -1.2961    3.7523    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0
    2.5922    1.4941    0.0000 O   0  0
    1.2888    0.7500    0.0000 C   0  0  2  0  0  0
   -0.0583    1.3804    0.0000 O   0  0
   -1.0696    0.2726    0.0000 C   0  0  2  0  0  0
   -2.5582    0.4426    0.0000 C   0  0
   -3.4515   -0.7624    0.0000 O   0  0
   -0.3286   -1.0316    0.0000 C   0  0  1  0  0  0
   -0.9481   -2.3977    0.0000 O   0  0
    1.1408   -0.7298    0.0000 C   0  0  1  0  0  0
    2.2545   -1.7346    0.0000 O   0  0
   -2.5973    3.0060    0.0000 C   0  0  2  0  0  0
   -2.6015    1.5060    0.0000 N   0  0
   -3.8942    3.7597    0.0000 C   0  0  1  0  0  0
   -5.1953    3.0133    0.0000 O   0  0
   -3.8899    5.2597    0.0000 C   0  0  2  0  0  0
   -5.1868    6.0133    0.0000 O   0  0
    9.0095    3.0018    0.0000 O   0  0
    9.0095    1.5018    0.0000 S   0  0
    9.0095    0.0018    0.0000 O   0  0
    7.7102    0.7522    0.0000 O   0  0
   10.3088    0.7522    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  7  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 17  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30  3  1  0
 30 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17337

> <plate>
PLATE 003

> <well>
H21

> <supplier_cmpd_name>
Ribostamycin sulfate

> <ctcr_id>
4059

> <supplier_cmpd_id>
T1214

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ribostamycin sulfate",SR-05000002749,SR05000002749,"SR 05000002749",53797-35-6,53797356,"53797 35 6",SPECTRUM1503939,HMS502N16,HMS1922M20,Pharmakon1600-01503939,Pharmakon160001503939,"Pharmakon1600 
01503939",CCG-39931,CCG39931,CCG,1503939,"RIBOSTAMYCIN SULFATE"}

> <pdid>
PD011649

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0  2  0  0  0
    0.0000    0.6568    0.0000 N   0  0
   -1.0947    1.4779    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
   -1.8063   -1.3319    0.0000 N   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.4421   -1.6596    0.0000 O   0  0
   -2.9361   -2.2985    0.0000 O   0  0
   -2.6608   -3.7738    0.0000 S   0  0
   -3.7995   -4.7502    0.0000 O   0  0
   -1.2460   -4.2723    0.0000 O   0  0
   -2.3848   -5.2482    0.0000 O   0  5
    2.6055    1.8369    0.0000 C   0  0
    2.0968    3.2480    0.0000 O   0  0
    4.0820    1.5723    0.0000 N   0  0
    6.5827   -1.0001    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  3 15  1  6
 15 16  2  0
 15 17  1  0
M  CHG  2  14  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17338

> <plate>
PLATE 003

> <well>
H22

> <supplier_cmpd_name>
Avibactam sodium

> <ctcr_id>
11266

> <supplier_cmpd_id>
T4201

> <smiles>
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Avibactam sodium",1192491-61-4,1192491614,"Avibactam (sodium)",NXL-104,NXL104,UNII-9V824P8TAI,UNII9V824P8TAI,"Avibactam Sodium Salt","NXL 104",CHEBI:85982,AVE-1330A,AVE1330A,9V824P8TAI,"Sodium (2S,5
R)-2-carbamoyl-7-oxo-1,6-diazabicyclo(3.2.1)octan-6-yl sulfate","Sodium (2S,5R)2carbamoyl7oxo1,6diazabicyclo(3.2.1)octan6yl sulfate","1192491-61-4 (","1192491614 (",T4201}

> <pdid>

> <targets>
{CTX-M-15,"KPC-2 ¦Â-lactamases","P99 ¦Â-lactamases","TEM-1 ¦Â-lactamases"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{24944097}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.7003   -2.2522    0.0000 Na  0  3
    3.8964    0.7545    0.0000 O   0  5
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 Cl  0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5953   -1.4949    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17339

> <plate>
PLATE 003

> <well>
I3

> <supplier_cmpd_name>
Diclofenac sodium

> <ctcr_id>
5514

> <supplier_cmpd_id>
T1555

> <smiles>
[Na+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diclofenac sodium",15307-79-6,15307796,"Diclofenac sodium salt","Sodium diclofenac",Voltaren,"Diclofenac (Sodium)","GP 45840",Solaraze,Feloran,Orthophen,Voltarol,Voltaren-XR,VoltarenXR,Arthrotec,Olf
en,UNII-QTG126297Q,UNIIQTG126297Q,"Sodium (o-(2","Sodium (o(2",6-dichloroanilino)phenyl)aceta,6dichloroanilino)phenyl)aceta,SAM001247057,1500237,Prestw-594,CPD000449318,"DICLOFENAC SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{5018304}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0987   -2.2518    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -5.2033   -1.5153    0.0000 O   0  5
   -6.4908   -3.7717    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  2  0
 19  3  1  0
 19 20  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17340

> <plate>
PLATE 003

> <well>
I4

> <supplier_cmpd_name>
Meclofenamate Sodium

> <ctcr_id>
6050

> <supplier_cmpd_id>
T0260

> <smiles>
[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MECLOFENAMATE SODIUM",6385-02-0,6385020,Meclomen,"Sodium meclofenamate",Meclonax,Movens,"Meclofenamic acid sodium salt","Meclofenamic acid sodium","Meclofenamate (sodium)",MECLODIUM,"Sodium 2-((2,6-
dichloro-3-methylphenyl)amino)benzoate","Sodium 2((2,6dichloro3methylphenyl)amino)benzoate",UNII-9MMQ0Y,UNII9MMQ0Y,T0260,SAM002548942,1500377,"Meclofenamate Sodium",CPD000058785}

> <pdid>

> <targets>
{}

> <classes>
{antiinflammatory,antipyretic}

> <pubchem_cids>
{4038}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    0.0030    2.9951    0.0000 Cl  0  0
   -5.1932    3.0130    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 13 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17341

> <plate>
PLATE 003

> <well>
I5

> <supplier_cmpd_name>
Diclofenac

> <ctcr_id>
10954

> <supplier_cmpd_id>
T0196

> <smiles>
c1ccc(c(c1)CC(=O)O)Nc1c(cccc1Cl)Cl

> <pd_targets>
{NFO,AKR1C3,HIF1A,GAA,CYP2C9,PTGS1,CYP3A4,PTGS2,ALD,BLM,FTL,TSHR,PPARG,FABP1,TTR,UGT1A10,ABCB11,CXCL8,UGT1A1,ASIC3,TRPM3,AKR1B10,UGT1A6,UGT1A9,UGT1A7,ALB,FABP2,CACNA1C,TRPA1,SLC22A6,CXCR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Auxiliary transport protein","Secreted protein",Transporter,"Ion channel",Hydrolase,"Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear receptor","Fatty acid binding protein family",Transferase,"Primary active transporter","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical tr
ansporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Acid-sensing ion channel","Voltage-ga
ted calcium channel","Transient receptor potential channel","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group C","ABCB subfamily","SLC22 family of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 
group C member 3","CXC chemokine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Fatty a
cid-binding proteins",Transthyretin,"ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Ligand-gated ion channels","Voltage-gated ion channels","SLC superfamily of solute c
arriers","Prostaglandin synthases","CYP2 family: drug metabolising subset",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","1C. Peroxisome proliferator-activated receptors","ABCB subfami
ly","Acid-sensing (proton-gated) ion channels (ASICs)","Transient Receptor Potential channels","Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Chemokine recep
tors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Developme
ntal Biology","Metabolism of lipids","Cellular responses to stress","Diseases of metabolism","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Infectious disease","RNA P
olymerase II Transcription","Signaling by GPCR","Ion channel transport","Metabolism of vitamins and cofactors","Nervous system development","SLC-mediated transmembrane transport","Metabolism of steroi
ds","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",
"Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway","Regulation of lipid metabolism by PPARalpha","GPCR downstream signalling","Phas
e II - Conjugation of compounds","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Stimuli-sensing channels","Metabolism of fat-soluble vitamins","Triglyceride metabolism","
Axon guidance","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alp
ha","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","PPARA activates gene exp
ression","G alpha (i) signalling events",Glucuronidation,"Class A/1 (Rhodopsin-like receptors)","Defective UGT1A1 causes hyperbilirubinemia","TRP channels","Retinoid metabolism and transport","Triglyc
eride catabolism","NCAM signaling for neurite out-growth","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)",Xenobiotics,"Syn
thesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishma
nia parasite infection","MECP2 regulates transcription factors","Visual phototransduction","Peptide ligand-binding receptors","Recycling of bile acids and salts","NCAM1 interactions","Organic anion tr
ansport","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-i
nflammatory cytokines production","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Chemokine receptors bind chemokines",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AKR1C3,ALOX5,ASIC1,ASIC3,KCNQ2,KCNQ3,PLA2G2A,PPARG,PTGS1,PTGS2,SCN4A}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{diclofenac,15307-86-5,15307865,"Diclofenac acid",dichlofenac,Voltaren,Diclofenacum,Diclophenac,"2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid","2(2((2,6Dichlorophenyl)amino)phenyl)acetic acid",D
iclofenaco,Voltarol,"2-(2,6-Dichloroanilino)phenylacetic Acid","2(2,6Dichloroanilino)phenylacetic Acid","Diclofenac resinate",Cataflam,2-(2-(2,2(2(2,6,T0196,Diclofenac}

> <pdid>
PD009905

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17342

> <plate>
PLATE 003

> <well>
I6

> <supplier_cmpd_name>
Salicylamide

> <ctcr_id>
1014

> <supplier_cmpd_id>
T0004

> <smiles>
NC(=O)c1ccccc1O

> <pd_targets>
{KDM4E,HPGD,MAPT,RORC,HSD17B10,ALDH1A1,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor",Eraser,"Nuclear receptor",Oxidoreductase,"Family A G protein-coupled receptor","Lysine demethylase",
"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor s
ubfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoi
c acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of amino acids and 
derivatives","Biological oxidations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcr
iption Pathway","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynapt
ic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","RUNX3 Regula
tes Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines pro
duction"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{salicylamide,2-Hydroxybenzamide,2Hydroxybenzamide,65-45-2,65452,o-Hydroxybenzamide,oHydroxybenzamide,"Benzamide, 2-hydroxy-","Benzamide, 2hydroxy","Salicylic acid amide",2-Carbamoylphenol,2Carbamoylp
henol,Salamide,Urtosal,2-Carboxamidophenol,2Carboxamidophenol,Flarpirina,Morsarinas,Algamon,Algiamida,Allevin,Amidosal,Andasol,Cetamide,Dolomid,T0004,1500532,Salicylamide,SALICYLAMIDE}

> <pdid>
PD001761

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17343

> <plate>
PLATE 003

> <well>
I7

> <supplier_cmpd_name>
Ibuprofen

> <ctcr_id>
304

> <supplier_cmpd_id>
T1394

> <smiles>
CC(C)Cc1ccc(cc1)C(C)C(O)=O

> <pd_targets>
{PTGS1,CYP2C9,BLM,CXCR1,CXCR2,NFO,PTGS2,TSHR,PMP22,LMNA,AKR1C3,AKR1C2,BCL2,THBD,PLAT,FABP2,PPARG,CFTR,SLC5A8,NFKB1,ALB,ALOX5,DHRS9,PTGDS,FABP1,SLC22A20,SLC22A6,ASIC1,PPARA,GP1BA,S100A7,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Auxiliary transport protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,"Other ion channel",Protease,"Fatty acid binding protein family","Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Miscellaneous ion channel","Se
rine protease","Nuclear hormone receptor subfamily 1","Chloride channel","Cytochrome P450 family 2C","Chemokine receptor","Glycohormone receptor","Bcl-2 family","Serine protease PA clan","Nuclear horm
one receptor subfamily 1 group C","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 2C9","CXC chemokine receptor","Serine protease S1A subfamily","Nuclear hormone receptor subfami
ly 1 group C member 3","Other cytosolic protein","Secreted protein",Transporter,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Acid-sensing io
n channel","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","B-cell lymphoma 2 (Bcl-2) protein family","Peptidases and proteinases",
"Fatty acid-binding proteins","Nuclear hormone receptors","Other ion channels",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Prostaglandin synthases","PA: Se
rine (S) Peptidases","1C. Peroxisome proliferator-activated receptors","Chloride channels","S1: Chymotrypsin",CFTR,Transporters,"SLC superfamily of solute carriers","Ligand-gated ion channels","SLC5 f
amily of sodium-dependent glucose transporters",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","Sodium iodide symporter","sodi
um-dependent multivitamin transporter and sodium-coupled monocarboxylate transporters","Orphan or poorly characterized SLC22 family members","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Immune System",Hemostasis,"Signal Transduction","Gene expression (Transcription)",Autophagy,"Metabolism of lipids","Biological ox
idations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Innate Immune System","Formation of Fibrin Clot (Clotting Cascade)","Signaling by Receptor Tyrosin
e Kinases","RNA Polymerase II Transcription",Macroautophagy,"Fatty acid metabolism","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","Nucleotide-binding domain","leucine rich repeat containing rec
eptor (NLR) signaling pathways","Common Pathway of Fibrin Clot Formation","Signaling by PDGF","Triglyceride metabolism","Generic Transcription Pathway","Selective autophagy","Arachidonic acid metaboli
sm","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and surv
ival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism",Inflammasomes,"Triglyceride catabolism","Transcriptional Regulation by MECP2",Aggrephagy,"Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Sy
nthesis of bile acids and bile salts","The NLRP1 inflammasome","MECP2 regulates transcription factors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Initia
tion of Nuclear Envelope (NE) Reformation","Transport of small molecules","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane t
ransport","Ion channel transport","Diseases of hemostasis","Metabolism of water-soluble vitamins and cofactors","Signaling by Interleukins","GPCR downstream signalling","Regulation of lipid metabolism
 by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","Stimuli-sensing channels","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","A
ntimicrobial peptides","GPCR ligand binding","Nicotinate metabolism","Interleukin-1 family signaling","G alpha (i) signalling events","PPARA activates gene expression","Organic cation/anion/zwitterion
 transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective factor IX causes hemophilia B","Metal sequestration by antimicrobial proteins","Class A/1 (Rhodopsin-like receptors)","
Nicotinamide salvaging","Interleukin-1 signaling","Recycling of bile acids and salts","Visual phototransduction","Organic anion transport","Activation of gene expression by SREBF (SREBP)","Defective F
9 activation","Peptide ligand-binding receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","The canonical retinoid cycle in rods (twilight visio
n)","Chemokine receptors bind chemokines"}

> <broad_targets>
{ASIC1,PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ibuprofen,Nobgen,PediaProfen,Rufen,Nobfelon,Brufort,Inabrin,Pantrop,Rebugen,Suspren,Tabalon,(RS)-Ibuprofen,(RS)Ibuprofen,Anco,Urem,Ibu-slo,Ibuslo,Brufanic,Ibuprohm,Napacetin,Ibufen,Ibren,"4-Isobutylh
ydratropic acid","4Isobutylhydratropic acid","p-Isobutylhydratropic acid","pIsobutylhydratropic acid",Proartinal,Dibufen,T1394,T0448,SAM002264619,1500347,Ibuprofen,Dexibuprofen,CPD000058184,IBUPROFEN}

> <pdid>
PD001306

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{3672}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17344

> <plate>
PLATE 003

> <well>
I8

> <supplier_cmpd_name>
Aminopar

> <ctcr_id>
1815

> <supplier_cmpd_id>
T1296

> <smiles>
Nc1ccc(C(O)=O)c(O)c1

> <pd_targets>
{TDP1,POLB,KDM4E,MAPT,ESR2,PTPN1,TGR,FOLA,PTGS2,CHUK,ALOX5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Nuclear receptor",Phosphatase,Oxidoreductase,Kinase,"Lysine demethylase","Nuclear hormone receptor sub
family 3","Protein Phosphatase","Protein Kinase","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone
 receptor subfamily 3 group A member 2","Other protein kinase IKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors",Phosphatases,"Eicosanoid turnover","Catalytic receptors","1.14.11.- Histone demethylases","Steroid hormone receptors","Prot
ein tyrosine phosphatases non-receptor type (PTPN)",Cyclooxygenase,"Receptor kinases",Lipoxygenases,"3A. Estrogen receptors","Other protein kinases","IKK family"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Transmission across Chemical
 Synapses","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites
 (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","PIP3 activates AKT signaling","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)
","Toll-like Receptor Cascades","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Negative regulation of the PI3K/A
KT network","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activati
on events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MECP2 regulates neuronal receptors and channels","Biosynthesis of DPAn-3 SPMs","MyD88-independent TLR4 cascade","Activation of AMPK downstr
eam of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of DPAn-3-derived 13-series resolvins","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{ALOX5,CHUK,PLA2G2E,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"4-Aminosalicylic acid","4Aminosalicylic acid","4-Amino-2-hydroxybenzoic acid","4Amino2hydroxybenzoic acid",65-49-6,65496,"Aminosalicylic acid","P-AMINOSALICYLIC ACID","PAMINOSALICYLIC ACID",Rezipas,
Aminopar,Pamisyl,"Para-aminosalicylic acid","Paraaminosalicylic acid",Parasalindon,Deapasil,Apacil,Parasal,Paser,Gabbropas,Paramycin,Parasalicil,Pasnodi,T1296,1505993,Prestw-1202,MESALAMINE,"4-aminosa
licylic acid"}

> <pdid>
PD010156

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 26  1  0
 33 37  1  0
 31 38  1  0
 21 39  1  0
  3 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17345

> <plate>
PLATE 003

> <well>
I9

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
T3417

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    0.0661  -14.8756    0.0000 F   0  0
   -0.3913  -13.4470    0.0000 C   0  0
   -1.8573  -13.1293    0.0000 F   0  0
   -1.3996  -14.5576    0.0000 F   0  0
    0.6170  -12.3354    0.0000 C   0  0
    2.0831  -12.6526    0.0000 C   0  0
    3.0909  -11.5415    0.0000 C   0  0
    2.6325  -10.1133    0.0000 C   0  0
    1.1665   -9.7960    0.0000 C   0  0
    0.7050   -8.3678    0.0000 N   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 N   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.1587  -10.9071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
  9 30  2  0
 30  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17346

> <plate>
PLATE 003

> <well>
I10

> <supplier_cmpd_name>
Talniflumate

> <ctcr_id>
11387

> <supplier_cmpd_id>
T4503

> <smiles>
FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC2OC(=O)c3ccccc23)c1

> <pd_targets>
{PTGS1,PTGS2,CLCNKA}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Other ion channels",Cyclooxygenase,"Chloride channels","ClC family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels"
,"Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{CLCA1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{CAS-66898-62-2,CAS66898622,Talniflumate,66898-62-2,66898622,Somalgen,Lomucin,Talniflumato,"BA 7602-06","BA 760206","Phthalidyl 2-(3-trifluoromethylanilino)nicotinate","Phthalidyl 2(3trifluoromethylan
ilino)nicotinate","BA7602-06; Somalgen","BA760206; Somalgen",Ba-7602-06,Ba760206,NCGC00167754-01,NCGC0016775401,DSSTox_CID_26740,DSSToxCID26740,DSSTox-CID-26740,"DSSTox CID 26740",DSSTox_RID_81869,DSS
ToxRID81869,DSSTox-RID-81869,"DSSTox RID 81869",DSSTox_GSID_46740,DSSToxGSID46740,DSSTox-GSID-46740,"DSSTox GSID 46740",Talnifl,T4503}

> <pdid>
PD009267

> <targets>
{hCLCA1/mCLCA3,COX,Cl-/HCO3- exchanger,GCNT3,Chloride Channel}

> <classes>
{Membrane transporter/Ion channel,Immunology/Inflammation,Metabolism,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{48229}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17347

> <plate>
PLATE 003

> <well>
I11

> <supplier_cmpd_name>
Rofecoxib

> <ctcr_id>
3968

> <supplier_cmpd_id>
T1185

> <smiles>
C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

> <pd_targets>
{PTGS2,PTGS1,ALDH1A1,MT-CO2,ABCB11,PTGER2,PTGER3,IMPA1,ELN}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Structural protein",Oxidoreductase,"Primary active transporter",Protease,"Family A G protein-coupled receptor",Hydrolase,"Oxidoreduction-driven transporters","
Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Cysteine protease C1A fam
ily","Prostanoid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Eicosanoid turnover","ATP-binding cassette transporter family","G protein-coupled receptors","Inositol phosphate turnover",Cyclooxygenase,"ABCB subfamily","Prostanoid 
receptors","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Signal Transduction","Extracellular matrix organization","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Infect
ious disease","Signaling by GPCR","Inositol phosphate metabolism","Elastic fibre formation","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Phase I - Functionaliza
tion of compounds","Generic Transcription Pathway","Metabolism of steroids","Leishmania infection","GPCR ligand binding","Synthesis of IP2",IP,"and Ins in the cytosol","Molecules associated with elast
ic fibres","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Ethanol oxidation","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Leishmania parasite growth an
d survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","TP53 Regulates Metabolic Genes","Synthesis of bile acids and 
bile salts","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B m
ediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{ELN,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{rofecoxib,162011-90-7,162011907,Vioxx,Ceoxx,"MK 966",4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one,4(4(Methylsulfonyl)phenyl)3phenylfuran2(5H)one,4-(4-(methylsulfonyl)phenyl)-3-phenylfuran-2(5
H)-one,4(4(methylsulfonyl)phenyl)3phenylfuran2(5H)one,MK-966,MK966,"MK 0966",MK-0966,MK0966,4-(4-(methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone,4(4(methylsulfonyl)phenyl)3phenyl2(5H)furanone,UNII-0QT
W8Z,UNII0QTW8Z,T1185,SAM001246617,1504235,Prestw-1336,Rofecoxib,CPD000466331,ROFECOXIB}

> <pdid>
PD002879

> <targets>
{COX2}

> <classes>
{"COX2 inhibitor",antiinflammatory,antiarthritic}

> <pubchem_cids>
{5090}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 33  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0027   -4.4953    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    4.8491   -6.5669    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.6134   -3.1390    0.0000 C   0  0
    8.8130   -4.0395    0.0000 C   0  0
    8.3272   -5.4587    0.0000 C   0  0
    9.1898   -6.6858    0.0000 O   0  0
    6.8274   -5.4352    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17348

> <plate>
PLATE 003

> <well>
I12

> <supplier_cmpd_name>
Drospirenone

> <ctcr_id>
1803

> <supplier_cmpd_id>
T1541

> <smiles>
CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7

> <pd_targets>
{PGR,AR,ABCB11,ABCC4,NR3C2,NR3C1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Nuclear receptor","Primary active transporter","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group C","ABCB s
ubfamily","ABCC subfamily","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Nucl
ear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","Steroid hormone receptors","ABCB subfamily","ABCC subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,Hemostasis,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Platelet activatio
n","signaling and aggregation",SUMOylation,"Generic Transcription Pathway","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","SUMO E3 ligases SUMOylate target proteins","Transcri
ptional regulation by RUNX2","Bile acid and bile salt metabolism","Platelet degranulation","FOXO-mediated transcription","SUMOylation of intracellular receptors","RUNX2 regulates bone development","Sy
nthesis of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile sa
lts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AR,NR3C2,PGR}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{6-alfa-7-alfa-Drospirenone,6alfa7alfaDrospirenone,CHEMBL3186202,DTXSID30860831,STL450959,LS-15057,LS15057,FT-0667800,FT0667800,FT-0667802,FT0667802,93920-59-3,93920593,T1541,S1377,Drospirenone}

> <pdid>
PD000859

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{12803450}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6982   -1.1376    0.0000 O   0  0
    7.6982   -2.6376    0.0000 C   0  0
    6.3990   -3.3872    0.0000 O   0  0
    8.9982   -3.3876    0.0000 C   0  0
   10.2982   -2.6376    0.0000 C   0  0
   11.5968   -3.3884    0.0000 O   0  0
   10.2996   -1.1367    0.0000 C   0  0
   11.5996   -0.3867    0.0000 C   0  0
   12.8982   -1.1376    0.0000 O   0  0
   11.6011    1.1133    0.0000 O   0  0
   10.2994   -4.1675    0.0000 C   0  0
    9.0007   -4.9182    0.0000 O   0  0
   11.5986   -4.9173    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17349

> <plate>
PLATE 003

> <well>
I13

> <supplier_cmpd_name>
Diethylcarbamazine citrate

> <ctcr_id>
1201

> <supplier_cmpd_id>
T1420

> <smiles>
CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIETHYLCARBAMAZINE CITRATE",1642-54-2,1642542,Dicarocide,Caritrol,"Diethylcarbamazine (citrate)",Eosinopin,Filazine,Franocide,Franozan,"Carbam Palatabs","Ethodryl citrate",Diro-Form,DiroForm,"DEC Ch
ewable",Dek-Tabs,DekTabs,"Diethylcarbamazane citrate",T1420,1500242,Prestw-284,"Diethylcarbamazine citrate"}

> <pdid>

> <targets>
{}

> <classes>
{anthelmintic}

> <pubchem_cids>
{15432}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
  6 25  1  0
  2 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17350

> <plate>
PLATE 003

> <well>
I14

> <supplier_cmpd_name>
Xanthohumol

> <ctcr_id>
11762

> <supplier_cmpd_id>
T3342

> <smiles>
CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)C

> <pd_targets>
{PDPK1,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-d
erived 13-series resolvins","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthohumol,6754-58-1,6754581,569-83-5,569835,UNII-T4467YT1NT,UNIIT4467YT1NT,T4467YT1NT,CHEBI:66331,"2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone","2',4,4'trihydroxy6'methoxy3'prenylchalcone",XANT
HOHUMO,"2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone","2',4,4'Trihydroxy3'prenyl6'methoxychalcone",SCHEMBL143683,CHEMBL253896,MEGxp0_000104,MEGxp0000104,MEGxp0-000104,"MEGxp0 000104",ACon1_001634,A
Con1001634,ACon1-001634,"ACon1 001634",CHEBI:94,T3342}

> <pdid>
PD018575

> <targets>
{COX,Acyltransferase,Apoptosis,CMV,HSV,Influenza Virus}

> <classes>
{Immunology/Inflammation,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{639665}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17351

> <plate>
PLATE 003

> <well>
I15

> <supplier_cmpd_name>
4-Hydroxyantipyrine

> <ctcr_id>
807

> <supplier_cmpd_id>
T2225

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)O

> <pd_targets>
{ALDH1A1,TGR,FFP,ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW3,4-Hydroxyantipyrine,4Hydroxyantipyrine,1672-63-5,1672635,"Antipyrine, 4-hydroxy","Antipyrine, 4hydroxy","4-hydroxy-1,5-dimethyl-2-phenylpyrazol-3-one","4hydroxy1,5dimethyl2phenylpyrazol3one","
4-Hydroxy-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one","4Hydroxy1,5dimethyl2phenyl1Hpyrazol3(2H)one",UNII-DPZ41NV570,UNIIDPZ41NV570,DPZ41NV570,"4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone","4hydroxy1,
5dimethyl2phenyl3pyrazolone",4-Hydroxyphena,4Hydroxyphena,T2225,Prestw-30}

> <pdid>
PD000691

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{98889}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.4499   -4.5430    0.0000 C   0  0
    3.7101   -5.3566    0.0000 O   0  0
    2.5235   -3.0440    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7501    0.0000 C   0  0
   -6.4952   -5.2501    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0  2  0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -2.5981   -0.5000    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.1154   -5.2280    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 19 10  1  0
 19 20  2  3
 20 21  1  0
 22 21  1  1
 22  5  1  0
 22  9  1  0
 17 23  1  1
 16 24  1  6
 13 25  1  1
 10 26  1  6
  9 27  1  1
  6 28  1  1
 28 29  2  0
 28 30  1  0
  5 31  1  1
  1 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17352

> <plate>
PLATE 003

> <well>
I16

> <supplier_cmpd_name>
Roburic acid

> <ctcr_id>
12094

> <supplier_cmpd_id>
T3883

> <smiles>
C(=O)(CC[C@]1([C@@H](CC[C@]2([C@@]3(CC[C@]4(CC[C@H]([C@@H]([C@H]4C3=CC[C@H]12)C)C)C)C)C)C(=C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC71789534,AKOS030530461,CS-0009001,CS0009001,N2772,X1219,Q-100767,Q100767,"Roburic acid",6812-81-3,6812813,CHEMBL3289101,Roburic-acid,Roburicacid,CHEBI:132851,HY-N0481,HYN0481,BDBM50019155,MFCD099
53817,T3883}

> <pdid>
PD065167

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{12315005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17353

> <plate>
PLATE 003

> <well>
I17

> <supplier_cmpd_name>
Adelmidrol

> <ctcr_id>
12095

> <supplier_cmpd_id>
T3954

> <smiles>
C(CCCC(=O)NCCO)CCCC(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{Adelmidrol,1675-66-7,1675667,AdelMitrol,"N,N'-bis(2-hydroxyethyl)nonanediamide","N,N'bis(2hydroxyethyl)nonanediamide",UNII-1BUC3685QU,UNII1BUC3685QU,1BUC3685QU,"Adelmidrol (INN)","Nonanediamide, N,N'
-bis(2-hydroxyethyl)-","Nonanediamide, N,N'bis(2hydroxyethyl)",SCHEMBL636771,CHEMBL2105967,DTXSID10168302,BCP24910,EX-A1239,EXA1239,HY-B1026,HYB1026,NSC27132,ZINC,T3954}

> <pdid>
PD002517

> <targets>
{COX,NF-¦ÊB,PPAR,NF-ºB}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,NF-¦ÊB,NF-ºB}

> <pubchem_cids>
{176874}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17354

> <plate>
PLATE 003

> <well>
I18

> <supplier_cmpd_name>
Loxoprofen

> <ctcr_id>
10922

> <supplier_cmpd_id>
T0463

> <smiles>
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1

> <pd_targets>
{PTGS2,PTGS1,NFO,KMT2A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes",Cyclooxygenase,"2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Generic Tran
scription Pathway","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Transcriptional regulation by RUNX1","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{68767-14-6,68767146,"2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid","2(4((2Oxocyclopentyl)methyl)phenyl)propanoic acid",Loxoprofene,Loxoprofeno,Koloxo,Loxoprofenum,"Loxoprofen (INN)","2-(4-((2
-oxocyclopentyl)methyl)phenyl)propanoic acid","2(4((2oxocyclopentyl)methyl)phenyl)propanoic acid",UNII-3583H0GZAP,UNII3583H0GZAP,MFCD00864331,CHEMBL19299,3583H0GZ,T0463,Loxoprofen}

> <pdid>
PD001290

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 F   0  0
   -7.0551    0.4642    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17355

> <plate>
PLATE 003

> <well>
I19

> <supplier_cmpd_name>
Deracoxib

> <ctcr_id>
6944

> <supplier_cmpd_id>
T0484

> <smiles>
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)F

> <pd_targets>
{PTGS1,PTGS2,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Arachidonic acid metabolism","Biosynthesis of DPA-deriv
ed SPMs","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Deracoxib,169590-41-4,169590414,Deramaxx,"SC 46","SC 046","SC 59046",UNII-VX29JB5XWV,UNIIVX29JB5XWV,C17H14F3N3O3S,SC-59046,SC59046,VX29JB5XWV,CHEMBL28636,CHEBI:73032,NCGC00095312-01,NCGC0009531201,DS
STox_CID_25975,DSSToxCID25975,DSSTox-CID-25975,"DSSTox CID 25975",DSSTox_RID_81266,DSSToxRID81266,DSSTox-RID-81266,"DSSTox RID 81266",DSSTox_GSID_45975,DSSToxGSID45975,DSSTox-GSID-45975,"DSSTox GSID 4
5975",Deram,CAS-169590-41-4,CAS169590414,"Deracoxib (U",T0484,1505222,DERACOXIB}

> <pdid>
PD000555

> <targets>
{}

> <classes>
{"COX-2 inhibitor",antiinflammatory,antiarthritic}

> <pubchem_cids>
{3058754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9458   -3.5622    0.0000 Na  0  3
    6.2966   -4.8284    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 S   0  0
    5.1307   -8.6237    0.0000 O   0  5
    3.6396   -8.4623    0.0000 O   0  0
    6.0162   -7.4132    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   6  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17356

> <plate>
PLATE 003

> <well>
I20

> <supplier_cmpd_name>
Dipyron

> <ctcr_id>
4153

> <supplier_cmpd_id>
T1191L

> <smiles>
[Na+].CN(C[S]([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dipyrone,"Metamizole sodium",Analgin,Methampyrone,68-89-3,68893,Novalgin,Methylmelubrin,Neomelurbrin,Algocalmin,sulpyrine,Novalgetol,Optalgin,Pyralgin,Sulpyrin,Narone,Algopyrine,Farmolisina,Nevralgin
a,Novamidazophen,Novaminsulfone,Pharmalgine,Alginodia,T1191,T3272,T1191L,1503298,Prestw-713,"Metamizole magnesium",Dipyron,DIPYRONE,Dipyrone}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{522325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 F   0  0
   -7.3276    3.0437    0.0000 F   0  0
   -7.9360    1.6729    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17357

> <plate>
PLATE 003

> <well>
I21

> <supplier_cmpd_name>
Celecoxib

> <ctcr_id>
1124

> <supplier_cmpd_id>
T0466

> <smiles>
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F

> <pd_targets>
{PTGS2,CA2,CA9,CA4,CA3,PTGS1,CA15,MTCA1,NCE103,LMNA,TSHR,CA1,CA7,PTGES,MT-CO2,CA14,CA12,CYP2C9,CA5A,CA6,CDC42,RAC1,CA13,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MT-CO1,CA5B,
1272966,MTCA2,PGR,PDPK1,ALOX5,PDE5A,RAB2A,MAPK14,RAB7A,CYP3A4,EPHX2,ADRA2B,ADRB3,CACNA1C,SLC6A4,ADORA3,SLC6A2,SLC6A3,CYP2D6,CDH11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Epigenetic regulator","Transcription factor","Ion channel",Oxidoreductase,Lyase,"Family A G protein-coupled receptor",Isomerase,"Primar
y active transporter","Cytochrome P450",Hydrolase,Eraser,Protease,"Nuclear receptor",Kinase,Phosphodiesterase,"Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR
)","Oxidoreduction-driven transporters","Cytochrome P450 family 2","Histone deacetylase","Cysteine protease","Nuclear hormone receptor subfamily 3","Protein Kinase","Phosphodiesterase 5","Cytochrome P
450 family 3","Serine protease","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2C","HDAC
 class I","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","AGC protein kinase group","Phosphodiesterase 5A","CMGC protein kinase group","Cytochrome P450 family 3A","Serine p
rotease SC clan","Monoamine receptor","SLC06 neurotransmitter transporter family","HDAC class IIb","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 2C9","Cystein
e protease C1A family","Nuclear hormone receptor subfamily 3 group C member 3","AGC protein kinase PDK1 subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Serine protease S33 family",
"Adrenergic receptor","Dopamine receptor","Adenosine receptor","Cytochrome P450 2D6","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Eicosanoid turnover","Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling
",Hydrolases,"Voltage-gated ion channels","Chromatin modifying enzymes","SLC superfamily of solute carriers",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","CYP2 family: dru
g metabolising subset","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoce
ptors,"Voltage-gated calcium channels","3.5.1.- Histone deacetylases (HDACs)","Dopamine receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","PDK1 family","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Cell Cycle",Disease,"Immune System","Gene expression (Transcription)","Developmental Biology",Hemostasis,"Signal Tr
ansduction","Neuronal System","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide",Mitotic,"Infectious disease","Cytokine Si
gnaling in Immune system","RNA Polymerase II Transcription","Biological oxidations","Nervous system development","Platelet homeostasis","Innate Immune System","Signaling by GPCR","Disorders of Develop
mental Biology","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and r
elease oxygen","Cellular response to hypoxia","Fatty acid metabolism","M Phase","Leishmania infection","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compo
unds","Axon guidance","Nitric oxide stimulates guanylate cyclase","Toll-like Receptor Cascades","Infection with Mycobacterium tuberculosis","GPCR ligand binding","Disorders of Nervous System Developme
nt","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of DPA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Parasite infection",
"Semaphorin interactions","cGMP effects","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Response of Mtb to phagocytosis","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","NCAM signaling for neurite out-growth","Pervasive developmental disorders","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX2","Defective SLC6A2 causes orthostat
ic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Anti-i
nflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","TP53 Regulates Metabolic Genes",Xenobiotics,"Leishmania phagocytosis","Sema4D in semaphorin signaling","Regula
tion of TP53 Activity","Golgi Cisternae Pericentriolar Stack Reorganization","MyD88 cascade initiated on plasma membrane","Suppression of phagosomal maturation","Biosynthesis of maresins","Amine ligan
d-binding receptors","NCAM1 interactions","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","A
DORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","FCGR3A-mediated phagocytosis","Sema4D m
ediated inhibition of cell attachment and migration","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-derived 13-series resolvins","MAP kinase activation","Prevention of phagoso
mal-lysosomal fusion","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Adenosine P1 receptors","Initiation of 
Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CA12,PDPK1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Celebrex (TN)",SMR000550473,CAS-169590-42-5,CAS169590425,SR-01000837528,SR01000837528,Celecoxibum,"Celecoxib (USAN:INN:BAN)","CCRIS 9330",TPI-336,TPI336,Celecoxib-(d4),Celecoxib(d4),"Onsenal (TN)",A
I-525,AI525,CEP-33222,CEP33222,CELEBCOXIB,544686-20-6,544686206,Spectrum_000432,Spectrum000432,Spectrum-000432,"Spectrum 000432",1oq5,Spectrum2_001576,Spectrum2001576,Spectrum2-001576,"Spectrum2 00157
6",Spec,T0466,719627,SAM002589995,1503678,Prestw-1371,"NSC 719627",Celecoxib,CPD000550473,CELECOXIB}

> <pdid>
PD000893

> <targets>
{}

> <classes>
{"COX-2 inhibitor","cyclooxygenase2 inhibitor",antiarthritic}

> <pubchem_cids>
{2662}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17358

> <plate>
PLATE 003

> <well>
I22

> <supplier_cmpd_name>
Salicylic acid

> <ctcr_id>
13297

> <supplier_cmpd_id>
T0649

> <smiles>
c1cc(c(cc1O)C(=O)O)O

> <pd_targets>
{CA14,CA9,CA1,CA7,CA12,ALOX5,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes 
take up carbon dioxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","
Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5-DIHYDROXYBENZOIC ACID","2,5DIHYDROXYBENZOIC ACID","gentisic acid",490-79-9,490799,"Benzoic acid, 2,5-dihydroxy-","Benzoic acid, 2,5dihydroxy","Hydroquinonecarboxylic acid",Gentisate,"5-Hydroxysa
licylic acid","5Hydroxysalicylic acid",Gensigen,Gensigon,"2,5-Dioxybenzoic acid","2,5Dioxybenzoic acid","2,5-Dhba","2,5Dhba","Gentisinic acid","Salicylic acid",5,T2857,"Gentisic acid"}

> <pdid>
PD002127

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 42  0  0  1  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.6842   -8.2321    0.0000 C   0  0
   13.3148   -6.8711    0.0000 C   0  0
   14.8040   -6.6922    0.0000 C   0  0
   13.7783   -5.4445    0.0000 S   0  0
   12.5647   -4.5628    0.0000 C   0  0  2  0  0  0
   11.6852   -3.3522    0.0000 C   0  0  2  0  0  0
   11.9225   -1.8764    0.0000 N   0  0
   13.3246   -1.3410    0.0000 C   0  0
   14.4884   -2.2874    0.0000 O   0  0
   13.5630    0.1407    0.0000 C   0  0
   14.9650    0.6761    0.0000 C   0  0
   15.2054    2.1568    0.0000 C   0  0
   16.6078    2.6890    0.0000 C   0  0
   17.7699    1.7406    0.0000 C   0  0
   17.5297    0.2600    0.0000 C   0  0
   16.1273   -0.2723    0.0000 C   0  0
   10.4717   -4.2339    0.0000 C   0  0
    8.9901   -3.9993    0.0000 O   0  0
   11.3512   -5.4445    0.0000 N   0  0
   11.8148   -6.8711    0.0000 C   0  0  1  0  0  0
   10.9316   -8.0814    0.0000 C   0  0
   11.5393   -9.4528    0.0000 O   0  0
    9.4400   -7.9224    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 23 34  1  0
 34 35  2  0
 34 36  1  0
 36 22  1  0
 36 37  1  0
 37 19  1  0
 37 38  1  6
 38 39  1  0
 38 40  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17359

> <plate>
PLATE 003

> <well>
J3

> <supplier_cmpd_name>
Procaine penicillin G

> <ctcr_id>
11298

> <supplier_cmpd_id>
T4553

> <smiles>
CCN(CC)CCOC(=O)c1ccc(N)cc1.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{54-35-3,"Procaine Benzylpenicillin",UNII-1LW5K9CIR1,1LW5K9CIR1,Hostacillin,Hydracillin,Duphapen,Retardillin,Depocillin,Nopcaine,Vetspen,Vitablend,"Jenacillin O",Micro-Pen,"Penicillin procaine","Penza
l N 300",procain-penicillin,"Benzylpenicillin novocaine salt","Benzilpenillina procainica (DCIT)","Benzilpenillina procainica","EINECS 200-205-7",Procainebenzylpenicillin,CHEMBL1628385,C29H38N4O6S,DTX
SID30883227,MFCD00079285,AKOS015896161,"Penicillin G procaine salt monohydrate",DB09320,AS-15252,E707,O634,130P649,A830119,Q3435660,T4553,"Procaine penicillin G"}

> <pdid>
PD009257

> <targets>
{Antibiotic}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9075   -3.7444    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
    0.6913    4.0797    0.0000 S   0  0
    0.2276    5.5062    0.0000 O   0  0
   -0.7759    4.3916    0.0000 O   0  0
    2.1594    3.7683    0.0000 C   0  0
    2.6236    2.3419    0.0000 C   0  0
    4.0910    2.0307    0.0000 C   0  0
    5.0942    3.1459    0.0000 C   0  0
    4.6300    4.5723    0.0000 C   0  0
    3.1626    4.8835    0.0000 C   0  0
    6.5615    2.8347    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  6  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17360

> <plate>
PLATE 003

> <well>
J4

> <supplier_cmpd_name>
Targocil

> <ctcr_id>
12096

> <supplier_cmpd_id>
T4208

> <smiles>
CCN(CC)c1nc2c(nnn2c2cc(c(cc12)OC)OC)S(=O)(=O)c1ccc(cc1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Targocil,1200443-21-5,1200443215,CHEMBL1086854,SCHEMBL10123319,DTXSID80659297,BCP29133,QC-993,QC993,CS-8115,CS8115,BS-14539,BS14539,HY-18702,HY18702,DB-105259,DB105259,A16955,T4208}

> <pdid>
PD078430

> <targets>
{Antibacterial,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{44547009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 46  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5984   -1.5051    0.0000 N   0  0
    2.5973   -3.0060    0.0000 C   0  0  1  0  0  0
    3.8942   -3.7597    0.0000 C   0  0
    5.1953   -3.0134    0.0000 O   0  0
    3.8899   -5.2597    0.0000 C   0  0
    5.1868   -6.0134    0.0000 O   0  0
    2.5887   -6.0060    0.0000 C   0  0
    2.5814   -7.5068    0.0000 C   0  0
    3.8762   -8.2640    0.0000 O   0  0
    1.2918   -5.2523    0.0000 O   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0  1  0  0  0
   -3.6607   -4.2349    0.0000 O   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.3251   -6.4486    0.0000 C   0  0
   -1.4469   -5.2297    0.0000 C   0  0  1  0  0  0
   -0.0288   -4.7408    0.0000 O   0  0
   -1.7753   -6.6809    0.0000 C   0  0
   -2.7254   -6.9927    0.0000 O   0  0
   -2.9452   -1.6542    0.0000 O   0  0
   -4.3661   -1.1708    0.0000 C   0  0  1  0  0  0
   -4.6607    0.3000    0.0000 C   0  0  2  0  0  0
   -3.5342    1.2905    0.0000 O   0  0
   -6.0817    0.7804    0.0000 C   0  0  1  0  0  0
   -6.3762    2.2512    0.0000 O   0  0
   -7.2082   -0.2101    0.0000 C   0  0  2  0  0  0
   -8.6290    0.2734    0.0000 N   0  0
   -8.9216    1.7455    0.0000 C   0  0
   -7.7934    2.7340    0.0000 N   0  0
  -10.3416    2.2287    0.0000 N   0  0
   -6.9137   -1.6809    0.0000 C   0  0  1  0  0  0
   -8.0401   -2.6714    0.0000 O   0  0
   -5.4926   -2.1612    0.0000 C   0  0  2  0  0  0
   -5.2010   -3.6335    0.0000 N   0  0
   -6.3296   -4.6228    0.0000 C   0  0
   -7.7498   -4.1400    0.0000 N   0  0
   -6.0382   -6.0942    0.0000 N   0  0
    6.3987    0.3070    0.0000 O   0  0
    6.3987   -1.1930    0.0000 S   0  0
    6.3987   -2.6930    0.0000 O   0  0
    5.0994   -1.9426    0.0000 O   0  0
    7.6980   -1.9426    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 15 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  6
 34 36  1  0
 36 24  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17361

> <plate>
PLATE 003

> <well>
J5

> <supplier_cmpd_name>
Dihydrostreptomycin sulfate

> <ctcr_id>
125

> <supplier_cmpd_id>
T2211

> <smiles>
CN[C@H]1C(O)C(O)C(CO)OC1OC2[C@@H](OC(C)[C@]2(O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]3NC(N)=N.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dihydro-Streptomycin sulfate","dihydroStreptomycin sulfate","Dihydrostreptomycin sulfate",SR-05000001607,SR05000001607,1425-61-2,1425612,SPECTRUM1500249,HMS501M11,HMS1920G18,HMS2091O06,Pharmakon1600
-01500249,Pharmakon160001500249,CCG-40220,CCG40220,NSC756739,NSC-756739,SR-05000001607-1,SR050000016071,SR-05000001607-2,SR050000016072,T2211,1500249,"DIHYDROSTREPTOMYCIN SULFATE"}

> <pdid>
PD006607

> <targets>
{}

> <classes>
{tuberculostatic,antibacterial}

> <pubchem_cids>
{5702043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    0.7500   -1.0323    0.0000 N   0  3
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    2.7115    0.3950    0.0000 C   0  0
    3.1750   -1.0316    0.0000 C   0  0
    1.9615   -1.9133    0.0000 C   0  0
    4.5990   -1.4976    0.0000 S   0  0
    4.9089   -2.9660    0.0000 C   0  0
    6.2726   -3.5595    0.0000 C   0  0
    6.1106   -5.0508    0.0000 N   0  0
    4.6423   -5.3575    0.0000 C   0  0  2  0  0  0
    3.8969   -4.0559    0.0000 C   0  0  1  0  0  0
    2.4066   -3.8850    0.0000 C   0  0
    4.9483   -6.8223    0.0000 C   0  0  2  0  0  0
    6.4166   -6.5155    0.0000 C   0  0
    7.6718   -7.3369    0.0000 O   0  0
    4.1278   -8.0717    0.0000 C   0  0  1  0  0  0
    2.6303   -7.9851    0.0000 C   0  0
    4.8011   -9.4121    0.0000 O   0  0
    7.5654   -2.8023    0.0000 C   0  0
    7.5569   -1.3024    0.0000 O   0  0
    8.8689   -3.5446    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 10  1  0
 14 15  1  1
 13 16  1  0
 16 17  1  6
 17 12  1  0
 17 18  2  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  2   1   1  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17362

> <plate>
PLATE 003

> <well>
J6

> <supplier_cmpd_name>
Biapenem

> <ctcr_id>
11261

> <supplier_cmpd_id>
T6411

> <smiles>
[n+]12n(cnc1)CC(C2)SC1=C(N2[C@H]([C@H]1C)[C@H](C2=O)[C@@H](C)O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Biapenem,120410-24-4,120410244,Biapenern,Omegacin,L-627,L627,UNII-YR5U3L9ZH1,UNIIYR5U3L9ZH1,"L 627",LJC-10627,LJC10627,"LJ C10,627","CL 186,815",YR5U3L9ZH1,CL-186815,CL186815,CHEBI:3089,MFCD00864863,
"Biapenem (USAN:INN)","Omegacin (TN)",Bipenem,RPX2003,NCGC00164551-01,NCGC0016455101,PubChem5820,CL,T6411}

> <pdid>
PD012696

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{71339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -3.1247   -2.0836    0.0000 O   0  0
   -1.0255   -3.6140    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17363

> <plate>
PLATE 003

> <well>
J7

> <supplier_cmpd_name>
Dimetridazole

> <ctcr_id>
11060

> <supplier_cmpd_id>
T0874

> <smiles>
Cn1c(C)ncc1[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{dimetridazole,"1,2-Dimethyl-5-nitroimidazole","1,2Dimethyl5nitroimidazole",551-92-8,551928,"1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE","1,2DIMETHYL5NITRO1HIMIDAZOLE",Dimetridazol,Emtryl,Emtrylvet,Emtrymix,"U
nizole Soluble",Dimetridazolum,"1H-Imidazole, 1,2-dimethyl-5-nitro-","1HImidazole, 1,2dimethyl5nitro","5-Nitro-1,2-dimethylimidazole","5Nitro1,2dimethylimidazole","RP 8595",T0874,Dimetridazole}

> <pdid>
PD000185

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{3090}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 N   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 S   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.2525    2.0338    0.0000 C   0  0
    8.6966    2.4193    0.0000 N   0  0
    9.0874    3.8684    0.0000 C   0  0
    8.0281    4.9304    0.0000 O   0  0
   10.5374    4.2554    0.0000 C   0  0
   11.5968    3.1934    0.0000 N   0  0
   10.9282    5.7045    0.0000 C   0  0
   12.3769    6.0935    0.0000 C   0  0
   12.7644    7.5426    0.0000 C   0  0
   11.7033    8.6027    0.0000 C   0  0
   12.0909   10.0518    0.0000 O   0  0
   10.2546    8.2138    0.0000 C   0  0
    9.8670    6.7648    0.0000 C   0  0
    5.9556    2.7875    0.0000 C   0  0
    5.5715    4.2374    0.0000 O   0  0
    2.6027    1.4978    0.0000 C   0  0
    2.6044    2.9978    0.0000 O   0  0
    1.3026    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17364

> <plate>
PLATE 003

> <well>
J8

> <supplier_cmpd_name>
Cefprozil hydrate

> <ctcr_id>
3537

> <supplier_cmpd_id>
T1118

> <smiles>
C\C=C/C1=C(N2C(SC1)C(NC(=O)C(N)c3ccc(O)cc3)C2=O)C(O)=O

> <pd_targets>
{DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PONA,PBPX,PENA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{BSPBio_002272,BSPBio002272,BSPBio-002272,"BSPBio 002272",SPECTRUM1505364,SCHEMBL13628929,HMS1921J17,HMS2093D17,Pharmakon1600-01505364,Pharmakon160001505364,NSC759099,CCG-213399,CCG213399,NSC-759099,N
CGC00178728-01,NCGC0017872801,SBI-0206840.P001,SBI0206840.P001,AB01563065_01,AB0156306501,AB01563065-01,"AB01563065 01",SR-05000001680,SR05000001680,SR-05000001680-1,SR050000016801,T1118,1505364,"Cefp
rozil hydrate",CEFPROZIL}

> <pdid>
PD000910

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{10253795}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 24  0  0  0  0            999 V2000
   33.5998    1.1254    0.0000 Zn  0  2
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
   18.0999    2.2500    0.0000 O   0  5
   18.0999    0.7500    0.0000 C   0  0
   16.8006    0.0004    0.0000 O   0  0
   19.3999    0.0000    0.0000 C   0  0
   20.6999    0.7500    0.0000 C   0  0
   21.9998    0.0000    0.0000 C   0  0
   23.2998    0.7500    0.0000 C   0  0
   24.5998    0.0000    0.0000 C   0  0
   25.8998    0.7500    0.0000 C   0  0
   27.1998    0.0000    0.0000 C   0  0
   28.4998    0.7500    0.0000 C   0  0
   29.7998    0.0000    0.0000 C   0  0
   31.0991    0.7496    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
M  CHG  3   1   2   2  -1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17365

> <plate>
PLATE 003

> <well>
J9

> <supplier_cmpd_name>
Zinc undecylenate

> <ctcr_id>
11056

> <supplier_cmpd_id>
T0744

> <smiles>
[Zn+2].[O-]C(=O)CCCCCCCCC=C.[O-]C(=O)CCCCCCCCC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZINC UNDECYLENATE",557-08-4,557084,zinc;undec-10-enoate,zinc;undec10enoate,"10-Undecenoic acid zinc salt","10Undecenoic acid zinc salt",UNII-388VZ25DUR,UNII388VZ25DUR,"10-Undecenoic acid, zinc salt"
,"10Undecenoic acid, zinc salt","10-Undecenoic acid (zinc salt)","10Undecenoic acid (zinc salt)","10-Undecenoic Acid Zinc","10Undecenoic Acid Zinc","10-Undecenoic acid, zinc salt (2:1)","10Undecenoic 
acid, zinc salt (2:1)",388VZ25DU,T0744,"Zinc undecylenate"}

> <pdid>
PD000388

> <targets>
{Antibiotic,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11179}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3028   -4.8211    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.4995    3.7442    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
 22  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17366

> <plate>
PLATE 003

> <well>
J10

> <supplier_cmpd_name>
Delpazolid

> <ctcr_id>
12097

> <supplier_cmpd_id>
T4165

> <smiles>
O=C1O[C@@H](CO)CN1c1ccc(N2C=NN(C)CC2)c(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Delpazolid,LCB01-0371,LCB010371,1219707-39-7,1219707397,UNII-43EP6XV33E,UNII43EP6XV33E,LCB-01-0371,LCB-010371,43EP6XV33E,"Delpazolid (LCB01-0371)","Delpazolid (LCB010371)",CHEMBL1673408,SCHEMBL119692
10,GTPL10999,BCP25650,EX-A1715,EXA1715,ACN-053047,ACN053047,DB13077,SB18949,"LCB-01,0371","LCB01,0371",HY-100180,HY100180,CS-0018175,CS0018175,Q27258646,T4165}

> <pdid>
PD058263

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{44205191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
    9.6061   -1.4363    0.0000 Na  0  3
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 N   0  0
   -3.8912    5.2570    0.0000 O   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 O   0  0
    7.0226   -7.7470    0.0000 C   0  0
    5.5724   -8.1304    0.0000 C   0  0
    4.7596   -6.8697    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17367

> <plate>
PLATE 003

> <well>
J11

> <supplier_cmpd_name>
Cefuroxime sodium

> <ctcr_id>
1651

> <supplier_cmpd_id>
T1224

> <smiles>
[Na+].CO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)COC(N)=O)\c3occc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW72,90013-55-1,90013551,"CEFUROXIME SODIUM",Anaptivan,Biociclin,"Cefuroxime sodium salt",Zinacef,"Sodium cefuroxime",56238-63-2,56238632,"Cefuroxime (sodium)",Sharox,UNII-R8A7M9MY61,UNIIR8A7M9MY6
1,Cefumax,Cefurex,Medoxim,Kesint,CHEBI:3517,R8A7M9MY61,Colifossim,Spectrazolr,Bioxima,T1224,Prestw-720,"Cefuroxime sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101675044,23670318}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -1.3163    9.7502    0.0000 N   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17368

> <plate>
PLATE 003

> <well>
J12

> <supplier_cmpd_name>
Sulfamonomethoxine

> <ctcr_id>
1260

> <supplier_cmpd_id>
T0699

> <smiles>
COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfamonomethoxine,1220-83-3,1220833,Sulfamonomethoxin,Daimeton,4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide,4aminoN(6methoxypyrimidin4yl)benzenesulfonamide,Sulfamonmethoxine,Sulfamonometoxi
na,Sulfamonomethoxinum,"Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)-","Benzenesulfonamide, 4aminoN(6methoxy4pyrimidinyl)",4-Amino-N-(,4AminoN(,T0699,1501147,Prestw-823,Sulfamonomethoxine,S
ULFAMONOMETHOXINE}

> <pdid>
PD001496

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 20  0  0  1  0            999 V2000
   -3.5811    2.4919    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    0.6864    1.6712    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  1  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
   -0.7311   -1.6712    0.0000 C   0  0
    0.6864   -1.6712    0.0000 C   0  0
    1.0296   -3.2230    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    3.1782   -1.1340    0.0000 N   0  0
    1.6712   -0.7461    0.0000 C   0  0  1  0  0  0
   -1.6712    0.6715    0.0000 C   0  0  1  0  0  0
   -3.1932    1.0296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  6  1  0
 15 10  1  0
  8 16  1  0
 16  4  1  0
 16 17  1  1
 17  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17369

> <plate>
PLATE 003

> <well>
J13

> <supplier_cmpd_name>
Aloperine

> <ctcr_id>
7208

> <supplier_cmpd_id>
T6377

> <smiles>
C1CCN2C[C@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Aloperine,56293-29-9,56293299,6-epi-aloperine,6epialoperine,463944-91-4,463944914,"BRN 0914258","Alop1 compound","Aloperine, 96","(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine","(7a
lpha,9alpha)9De2piperidinyl16,17didehydroormosanine",CHEMBL3329704,SCHEMBL13589889,HMS3656I19,ALBB-028193,ALBB028193,ZINC5133859,2207AH,MFCD00468086,MF,S2420}

> <pdid>
PD010721

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{162147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -1.3163    9.7502    0.0000 N   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17370

> <plate>
PLATE 003

> <well>
J14

> <supplier_cmpd_name>
Sulfadimethoxine

> <ctcr_id>
607

> <supplier_cmpd_id>
T1078

> <smiles>
COc1cc(N[S](=O)(=O)c2ccc(N)cc2)nc(OC)n1

> <pd_targets>
{LMNA,CYP3A4,LEF,HTR6,FOLP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Cytochrome P450",Protease,"Family A G protein-coupled receptor",Transferase,"Cytochrome P450 family 3","Cysteine protease","Metallo protease","Smal
l molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Cysteine protease CA clan","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 3A4","Cysteine protease C1A family","Meta
llo protease M34 family","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Mitotic,"Metabolism of lipids","Infectious disease","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Lei
shmania infection","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Mitotic Anaphase","Biosynthesi
s of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines
 production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthetase inhibitor"}

> <synonyms>
{RESTW72,sulfadimethoxine,Sulphadimethoxine,122-11-2,122112,Sulfadimethoxin,Sulfadimethoxydiazine,Sulfadimetoxin,Albon,"4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide","4aminoN(2,6dimethoxy
pyrimidin4yl)benzenesulfonamide",Dimetazina,Sulfadimetoxina,Agribon,Deposul,Madribon,4-Amino-N-(2,4AminoN(2,6-dimethoxy-4-p,6dimethoxy4p,T1078,1501144,Prestw-728,Sulfadimethoxine,SULFADIMETHOXINE}

> <pdid>
PD001499

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5323}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
   24.5998   -0.3754    0.0000 Br  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 N   0  3
   22.0991    0.7496    0.0000 C   0  0
   20.7998   -1.5000    0.0000 C   0  0
   22.0988   -0.7502    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17371

> <plate>
PLATE 003

> <well>
J15

> <supplier_cmpd_name>
Lauroseptol

> <ctcr_id>
2455

> <supplier_cmpd_id>
T0497

> <smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C

> <pd_targets>
{DNM1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","Gap junction trafficking and regulation","Gap junction trafficking","Gap junction degradation","Formation of annular gap junctions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Cetrimonium bromide",57-09-0,57090,"Hexadecyltrimethylammonium bromide","Cetyltrimethylammonium bromide",CTAB,Centimide,CETAB,Bromat,Ctmab,"Cee dee","Hexadecyl trimethyl ammonium bromide","Trimethyl
cetylammonium bromide","Cetyl trimethyl",T0497,1503200,Lauroseptol,"CETRIMONIUM BROMIDE"}

> <pdid>
PD007646

> <targets>
{}

> <classes>
{antiinfectant}

> <pubchem_cids>
{5974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
   15.6857    1.9610    0.0000 Cl  0  5
   13.1857    1.9610    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 S   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 N   0  0
    0.7488    2.7970    0.0000 C   0  0
    0.3606    4.2459    0.0000 O   0  0
    2.0478    2.0470    0.0000 C   0  0  1  0  0  0
    3.4909    2.4367    0.0000 N   0  0
    3.8775    3.8868    0.0000 C   0  0
    2.8152    4.9458    0.0000 O   0  0
    5.3265    4.2781    0.0000 C   0  0
    6.3872    3.2163    0.0000 N   0  0
    5.9990    1.7666    0.0000 O   0  0
    7.0592    0.7054    0.0000 C   0  0
    5.7130    5.7282    0.0000 C   0  0
    7.1060    6.2493    0.0000 N   0  0
    7.0225    7.7470    0.0000 C   0  0
    5.5724    8.1304    0.0000 S   0  0
    4.7596    6.8697    0.0000 C   0  0
    8.1851    8.6949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  3
   -1.2809   -2.3599    0.0000 C   0  0
   -0.2755   -3.4730    0.0000 C   0  0
   -1.0234   -4.7733    0.0000 C   0  0
   -2.4911   -4.4637    0.0000 C   0  0
   -3.8928   -3.7562    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
   10.6857    1.9610    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
  5 22  1  0
 22 23  2  3
 23 24  1  0
 24  3  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 26 31  1  0
 22 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  2   1  -1  26   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17372

> <plate>
PLATE 003

> <well>
J16

> <supplier_cmpd_name>
Cefepime Dihydrochloride Monohydrate

> <ctcr_id>
11079

> <supplier_cmpd_id>
T0868

> <smiles>
[Cl-].Cl.S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC)/c2nc(sc2)N)C(=C(C1)C[N+]1(CCCC1)C)C(=O)O.O

> <pd_targets>
{DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Cefepime HCl hydrate","cefepime hydrochloride hydrate",123171-59-5,123171595,"cefemine hydrochloride",Q27114286,T0868,"Cefepime Dihydrochloride Monohydrate"}

> <pdid>
PD013185

> <targets>
{PBPs,Fts1}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{5464262}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 14  0  0  0  0            999 V2000
   12.7999    0.3750    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8989   -0.7502    0.0000 Cl  0  0
    7.7000    2.2500    0.0000 C   0  0
    7.7000    0.7500    0.0000 C   0  0
    6.4010    1.5002    0.0000 C   0  0
    6.4007    0.0004    0.0000 O   0  0
    9.0000    0.0000    0.0000 C   0  0
   10.2992    0.7496    0.0000 Cl  0  0
    9.0000   -1.5000    0.0000 Cl  0  0
   10.2989   -0.7502    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17373

> <plate>
PLATE 003

> <well>
J17

> <supplier_cmpd_name>
Chlorobutanol

> <ctcr_id>
11062

> <supplier_cmpd_id>
T0901

> <smiles>
O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{6001-64-5,6001645,"Chlorobutanol hemihydrate","1,1,1-Trichloro-2-methyl-2-propanol hemihydrate","1,1,1Trichloro2methyl2propanol hemihydrate",UNII-3X4P6271OX,UNII3X4P6271OX,"2-Propanol, 1,1,1-trichlor
o-2-methyl-, hydrate (2:1)","2Propanol, 1,1,1trichloro2methyl, hydrate (2:1)","1,1,1-trichloro-2-methylpropan-2-ol;hydrate","1,1,1trichloro2methylpropan2ol;hydrate",3X4P6271OX,1,1-Trichloro-2-methyl,1
Trichloro2methyl,T0901,Chlorobutanol}

> <pdid>
PD001119

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{5284505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 B   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.7996   -1.4883    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.3823   -1.2908    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 17  2  0
 17  2  1  0
 17  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17374

> <plate>
PLATE 003

> <well>
J18

> <supplier_cmpd_name>
Epetraborole hydrochloride

> <ctcr_id>
12098

> <supplier_cmpd_id>
T4045

> <smiles>
OB1O[C@H](CN)c2cccc(OCCCO)c12.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{"Epetraborole hydrochloride","Epetraborole HCl",1234563-16-6,1234563166,"Epetraborole (hydrochloride)",UNII-MM0NZY12FA,UNIIMM0NZY12FA,MM0NZY12FA,"1234563-16-6 (HCl)","1234563166 (HCl)","GSK2251052 hy
drochloride",(S)-3-(aMinoMethyl)-7-(3-hydroxypropoxy)benzo(c)(1,(S)3(aMinoMethyl)7(3hydroxypropoxy)benzo(c)(1,2)oxabo,T4045}

> <pdid>
PD058999

> <targets>
{bacterial leucyl tRNA synthetase,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{52918389}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -7.7858   -6.0150    0.0000 N   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17375

> <plate>
PLATE 003

> <well>
J19

> <supplier_cmpd_name>
Sulfamethazine

> <ctcr_id>
66

> <supplier_cmpd_id>
T0741

> <smiles>
Cc1cc(C)nc(N[S](=O)(=O)c2ccc(N)cc2)n1

> <pd_targets>
{CYP3A4,ATM,AMPC,FOLP}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,Hydrolase,Transferase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","Atypical protein kinase group","Cytochrome P450 3A4","Atypical protein k
inase PIKK family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP3 family",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids","Cell Cycle Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Biosynthesis of DHA-derived SPMs","p
53-Dependent G1/S DNA damage checkpoint","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresin-like SPMs","Stabilization of p53","Autodegradation of the E3 ubiquit
in ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"PABA antagonist"}

> <synonyms>
{sulfamethazine,Sulfadimidine,57-68-1,57681,Sulfadimethyldiazine,Sulfamezathine,Sulphamethazine,Sulfadimerazine,Sulphamezathine,Sulfadimezine,Sulfadimidin,Sulphadimidine,"4-amino-N-(4,6-dimethylpyrimi
din-2-yl)benzenesulfonamide","4aminoN(4,6dimethylpyrimidin2yl)benzenesulfonamide",Sulfadimethylpyrim,T0741,1500548,Sulfamethazine,SULFAMETHAZINE}

> <pdid>
PD001748

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5496   -4.4224    0.0000 N   0  3
   -1.7978   -5.7203    0.0000 O   0  0
   -4.0496   -4.4250    0.0000 O   0  5
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 N   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
    9.0982    3.7436    0.0000 C   0  0
   10.3985    2.9957    0.0000 C   0  0
   11.6964    3.7478    0.0000 C   0  0
   11.6940    5.2478    0.0000 C   0  0
   10.3938    5.9957    0.0000 C   0  0
    9.0959    5.2437    0.0000 C   0  0
   12.9910    6.0029    0.0000 O   0  0
   12.9865    7.5037    0.0000 C   0  0
   14.2828    8.2584    0.0000 F   0  0
   11.6850    8.2494    0.0000 F   0  0
   12.9813    9.0037    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  10   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17376

> <plate>
PLATE 003

> <well>
J20

> <supplier_cmpd_name>
TBA-354

> <ctcr_id>
12099

> <supplier_cmpd_id>
T3642

> <smiles>
C1[C@@H](COc2nc(cn12)[N+](=O)[O-])OCc1cnc(cc1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{BA35,B5935,Q27896161,TBA-354,TBA354,1257426-19-9,1257426199,UNII-911T37M2WY,UNII911T37M2WY,"TBA 354",911T37M2WY,SCHEMBL508426,CHEMBL1630563,EX-A526,EXA526,MFCD28009369,ZINC66252280,AKOS025404945,CS-3
576,CS3576,SB17064,NCGC00390647-01,NCGC0039064701,HY-12485,HY12485,T3642}

> <pdid>
PD056682

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{49836057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    9.3245   -6.2288    0.0000 Na  0  3
    0.1208  -14.7861    0.0000 C   0  0
    1.5715  -14.4045    0.0000 C   0  0
    1.9675  -12.9569    0.0000 N   0  0
    0.9103  -11.8929    0.0000 C   0  0
    1.3031  -10.4452    0.0000 C   0  0
    2.7533  -10.0615    0.0000 N   0  0
    3.1434   -8.6123    0.0000 C   0  0
    4.5929   -8.2262    0.0000 O   0  0
    2.0841   -7.5492    0.0000 N   0  0
    2.4742   -6.0999    0.0000 C   0  0  1  0  0  0
    1.4149   -5.0368    0.0000 C   0  0
   -0.0346   -5.4229    0.0000 O   0  0
    1.8050   -3.5876    0.0000 N   0  0
    0.7500   -2.5287    0.0000 C   0  0  1  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.3101    2.0064    0.0000 C   0  0
    1.3100    2.0066    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
    3.9244   -5.7137    0.0000 C   0  0
    4.3169   -4.2658    0.0000 C   0  0
    5.7669   -3.8817    0.0000 C   0  0
    6.8245   -4.9454    0.0000 C   0  0
    6.4322   -6.3932    0.0000 C   0  0
    4.9822   -6.7773    0.0000 C   0  0
    3.8105  -11.1257    0.0000 C   0  0
    5.2607  -10.7421    0.0000 O   0  0
    3.4177  -12.5733    0.0000 C   0  0
    4.4749  -13.6374    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 23 15  1  0
 23 24  2  0
 21 25  1  1
 25 26  1  0
 25 27  2  0
 11 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
  7 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36 37  2  0
M  CHG  2   1   1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17377

> <plate>
PLATE 003

> <well>
J21

> <supplier_cmpd_name>
Piperacillin sodium salt

> <ctcr_id>
5878

> <supplier_cmpd_id>
T1213

> <smiles>
[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4ccccc4)C(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PIPERACILLIN SODIUM",59703-84-3,59703843,"PIPERACILLIN SODIUM SALT","Sodium piperacillin","Piperacillin (sodium)",UNII-M98T69Q7HP,UNIIM98T69Q7HP,MLS000069533,CHEBI:8233,M98T69Q7HP,SMR000058579,"CL 2
27,193",T-1220,T1220,Pentcillin,"Pipracil Sterile",Cl-227193,Cl227193,1-carboxami,1carboxami,SAM002264643,Prestw-755,CPD000058579,"Piperacillin sodium salt"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23666879}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -6.4972   -0.7365    0.0000 C   0  0  2  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  1  0  0  0
   -5.1903    1.5090    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1883    3.0099    0.0000 C   0  0
   -6.4858    3.7625    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -5.2059   -2.9909    0.0000 N   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8056    3.8679    0.0000 C   0  0  1  0  0  0
   -3.3372    5.2929    0.0000 C   0  0  1  0  0  0
   -1.8372    5.2877    0.0000 C   0  0  2  0  0  0
   -1.3786    3.8595    0.0000 O   0  0
   -0.9548    6.4986    0.0000 C   0  0
   -1.5622    7.8701    0.0000 O   0  0
   -4.2161    6.5062    0.0000 O   0  0
   -5.7091    6.3524    0.0000 C   0  0  2  0  0  0
   -6.5908    7.5659    0.0000 C   0  0  1  0  0  0
   -8.0826    7.4091    0.0000 C   0  0  2  0  0  0
   -8.6927    6.0388    0.0000 C   0  0  1  0  0  0
   -7.8110    4.8252    0.0000 C   0  0  1  0  0  0
   -6.3192    4.9820    0.0000 O   0  0
   -8.4243    3.4554    0.0000 C   0  0
   -9.9163    3.3007    0.0000 N   0  0
  -10.1845    5.8820    0.0000 O   0  0
   -8.9643    8.6226    0.0000 O   0  0
   -5.9808    8.9362    0.0000 N   0  0
   -4.7559    3.5566    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 N   0  0
    6.3987    4.4681    0.0000 O   0  0
    6.3987    2.9681    0.0000 S   0  0
    5.0994    2.2185    0.0000 O   0  0
    7.6980    2.2185    0.0000 O   0  0
    6.3987    1.4681    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  1
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
 22 40  1  6
  3 41  1  1
  2 42  1  6
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17378

> <plate>
PLATE 003

> <well>
J22

> <supplier_cmpd_name>
Paromomycin Sulfate

> <ctcr_id>
5106

> <supplier_cmpd_id>
T1104

> <smiles>
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O

> <pd_targets>
{CASR,TRPV1,LEF,MEN1,REV,LRAT,RPSL,CXCR4}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Other cytosolic protein","Family C G protein-coupled receptor","Voltage-gated ion channel",Protease,Transferase,"Family A G protein-co
upled receptor","Ion receptor (family C GPCR)","Transient receptor potential channel","Metallo protease","Peptide receptor (family A GPCR)","Calcium sensing receptor","Metallo protease MAE clan","Chem
okine receptor","Metallo protease M34 family","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Calcium-sensing receptor","Transient Receptor Potential channels","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules",Disease,"Gene expression (Transcription)","Signaling by GPCR","Ion channel transport","Infectious disease","RNA Polymerase II Transcription","GPCR
 downstream signalling","Stimuli-sensing channels","Uptake and actions of bacterial toxins","Generic Transcription Pathway","HIV Infection","G alpha (i) signalling events","TRP channels","Uptake and f
unction of anthrax toxins","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","HIV Life Cycle","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Visual phototransduction","Early Phas
e of HIV Life Cycle","The canonical retinoid cycle in rods (twilight vision)","Binding and entry of HIV virion"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW86,"RESTW 86",CHEMBL4303258,HMS2097N15,HMS3714N15,CCG-220867,CCG220867,"CCG 220867",Prestw-867,"Paromomycin sulfate"}

> <pdid>
PD007969

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51371427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 O   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    5.5233    4.9032    0.0000 S   0  0
    6.9808    5.2579    0.0000 N   0  0
    4.4877    5.9884    0.0000 O   0  0
    5.9451    6.3427    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12  2  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17379

> <plate>
PLATE 003

> <well>
K3

> <supplier_cmpd_name>
Valdecoxib

> <ctcr_id>
222

> <supplier_cmpd_id>
T0219

> <smiles>
Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O

> <pd_targets>
{CA1,CA9,NCE103,PTGS1,CA2,PTGS2,CA4,CA12,MT-CO2,LMNA,RAB2A,RAC1,CA5B,CA13,MTCA2,CA3,CA6,CYP3A4,MTCA1,CDC42,CA7,CA5A,1272966,CA15,MT-CO1,RAB7A,CA14,SLC6A2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein",Lyase,Oxidoreductase,"Primary active transporter",Hydrolase,"Cytochrome P450","Electrochemical transporter","Oxidoreduction-driven transporters","Cytochrome
 P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers",Cyclooxygenase,"CYP3 family","SLC6 neurotransmitter transporter family","Monoam
ine transporter subfamily"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Gene expression (Transcription)","Cell Cycle","Developmental Biology",Disease,"Cytokine Signaling i
n Immune system","Cellular responses to stress","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","RNA Polymerase II Transcription",Mitotic,"Nervous sys
tem development","Infectious disease","Disorders of transmembrane transporters","Signaling by Interleukins","Cellular response to hypoxia","Fatty acid metabolism","Erythrocytes take up carbon dioxide 
and release oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M Phase","Axon guidance","Leishmania infection","Infection with Mycobacterium tuberculo
sis","SLC transporter disorders","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Transcr
iptional Regulation by TP53","Mitotic Metaphase and Anaphase","Mitotic Prophase","Semaphorin interactions","Biosynthesis of DHA-derived SPMs","Parasite infection","Response of Mtb to phagocytosis","De
fective SLC6A2 causes orthostatic intolerance (OI)","Interleukin-12 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Metabolic Genes","
Mitotic Anaphase","Golgi Cisternae Pericentriolar Stack Reorganization","Sema4D in semaphorin signaling","Biosynthesis of maresins","Leishmania phagocytosis","Suppression of phagosomal maturation","Ge
ne and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell attachment and migration","Biosynthesis of mare
sin-like SPMs","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA12,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{HMS3372D12,HMS3393P07,HMS3652I04,HMS3715L18,Valdecoxib,181695-72-7,181695727,Bextra,4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide,4(5methyl3phenylisoxazol4yl)benzenesulfonamide,"SC 65872",SC-6
5872,SC65872,Valdyn,4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide,4(5Methyl3phenyl4isoxazolyl)benzenesulfonamide,Kudeq,Benzenesulfonamide,4-(5-methy,4(5methy,T0219,PZ0179,SAM001246603,1504302,v
aldecoxib,CPD000466327,VALDECOXIB}

> <pdid>
PD002956

> <targets>
{}

> <classes>
{"COX-2 inhibitor",antiinflammatory}

> <pubchem_cids>
{119607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 Cl  0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17380

> <plate>
PLATE 003

> <well>
K4

> <supplier_cmpd_name>
Lornoxicam

> <ctcr_id>
2613

> <supplier_cmpd_id>
T1468

> <smiles>
CN1C(=C(O)c2sc(Cl)cc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Lornoxicam,70374-39-9,70374399,Chlortenoxicam,Xefocam,Xefo,Lornoxicamum,Lorcam,"Lornoxicamum (INN-Latin)","Lornoxicamum (INNLatin)",Taigalor,Acabel,Safem,Telos,"Ro 13-9297","Ro 139297","Lorcam (TN)",
CLTX,"Lornoxicam (Xefo)",UNII-ER09126G7A,UNIIER09126G7A,"CCRIS 8589",CHEBI:31783,ER09126G7A,Lornoxicam-d4,Lornoxicamd4,M,T1468,S2047}

> <pdid>
PD001700

> <targets>
{Others,COX,Endogenous Metabolite}

> <classes>
{Neuronal Signaling,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54690031}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4840    7.2343    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17381

> <plate>
PLATE 003

> <well>
K5

> <supplier_cmpd_name>
SC-560

> <ctcr_id>
12100

> <supplier_cmpd_id>
T4101

> <smiles>
COc1ccc(cc1)n1c(cc(n1)C(F)(F)F)c1ccc(cc1)Cl

> <pd_targets>
{THPO,PTGS1,TSHR,CYP2C9,PTGS2,PMP22,CHRM1,CYP2C19,CYP3A4,CYP1A2,HIF1A,NPSR1,BLM,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Transcription factor",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Peptide receptor (family A GPCR)","Cytochrom
e P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P4
50 family 3A","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 1A1","Ne
uropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptor
s (muscarinic)","CYP3 family","CYP1 family","Neuropeptide S receptor"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Developmental Biology","Signal Transduction","Cellular responses to external stimuli","DNA Repair","Platelet activation","signaling and aggregation","Metabolism of lipi
ds","Infectious disease","Biological oxidations","Nervous system development","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Platelet Aggregation (Plug Formation)
","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann c
ell myelination","GPCR ligand binding","Cellular response to hypoxia","Homology Directed Repair","Arachidonic acid metabolism","Leishmania parasite growth and survival","Cytochrome P450 - arranged by 
substrate type","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infecti
on",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines pro
duction","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Stra
nd Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{C56,SC-560,SC560,188817-13-2,188817132,5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)1Hpyrazole,"SC 560",5-(4-chlorophenyl)
-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)pyrazole,5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole,5(4Chlorophenyl)1(4methoxy
phenyl)3trifluoromethylpyrazole,CHEMBL26915,T4101}

> <pdid>
PD015036

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4306515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 S   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.1085    6.9201    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17382

> <plate>
PLATE 003

> <well>
K6

> <supplier_cmpd_name>
Meloxicam

> <ctcr_id>
6694

> <supplier_cmpd_id>
T0826

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{meloxicam,71125-38-7,71125387,Mobic,Metacam,Movalis,Mobicox,"Meloxicam (Mobic)",Mobec,Movatec,Parocin,"Meloxicamum (Latin)","UH-AC 62XX","UHAC 62XX",Meloxicamum,UNII-VG2QF83CGL,UNIIVG2QF83CGL,UHAC-62
XX,UHAC62XX,C14H13N3O4S2,VG2QF83CGL,CHEMBL599,MLS000028587,CHEBI:6741,MFCD00868752,NCGC0,T0826,SAM002589991,Prestw-369,Meloxicam,CPD000718800}

> <pdid>
PD001257

> <targets>
{Apoptosis,Autophagy,COX}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{54677470}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1995   -6.0025    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 C   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2501   -0.5931    0.0000 C   0  0
   -3.2134   -1.6699    0.0000 C   0  0
   -3.6300   -3.1109    0.0000 C   0  0
   -5.0862   -3.4707    0.0000 C   0  0
   -6.1259   -2.3894    0.0000 C   0  0
   -5.7093   -0.9484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17383

> <plate>
PLATE 003

> <well>
K7

> <supplier_cmpd_name>
Parecoxib

> <ctcr_id>
11189

> <supplier_cmpd_id>
T1780

> <smiles>
CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1

> <pd_targets>
{PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{LTF}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{DTXSID1044229,Parecoxib,198470-84-7,198470847,Dynastat,SC-69124,SC69124,"SC 69124",CHEBI:73038,UNII-9TUW81Y3CE,UNII9TUW81Y3CE,N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide,N((p(5
methyl3phenyl4isoxazolyl)phenyl)sulfonyl)propionamide,9TUW81Y3CE,"N-(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl)sulfonylpropanamide","N(4(5methyl3phenyl1,2oxazol4yl)phenyl)sulfonylpropanamide",N-(4,N
(4,T1780}

> <pdid>
PD009212

> <targets>
{COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{119828}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    1.2761   -0.7669    0.0000 C   0  0
    1.2773   -2.2669    0.0000 O   0  0
   16.7947   -4.0542    0.0000 O   0  0
   17.4024   -2.6828    0.0000 C   0  0
   18.8940   -2.5239    0.0000 O   0  0
   16.5192   -1.4725    0.0000 C   0  0
   16.9827   -0.0459    0.0000 C   0  0
   15.7692    0.8357    0.0000 C   0  0
   14.5557   -0.0459    0.0000 N   0  0
   15.0192   -1.4725    0.0000 C   0  0
   13.8077   -2.3536    0.0000 C   0  0
   12.5942   -1.4719    0.0000 C   0  0
   13.0577   -0.0453    0.0000 C   0  0
   12.1751    1.1654    0.0000 C   0  0
   12.7835    2.5365    0.0000 O   0  0
   10.6827    1.0071    0.0000 C   0  0
    9.7973    2.2180    0.0000 C   0  0
    8.3060    2.0567    0.0000 C   0  0
    7.7000    0.6846    0.0000 C   0  0
    8.5853   -0.5263    0.0000 C   0  0
   10.0766   -0.3650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17384

> <plate>
PLATE 003

> <well>
K8

> <supplier_cmpd_name>
Toradol

> <ctcr_id>
4162

> <supplier_cmpd_id>
T1212

> <smiles>
NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3

> <pd_targets>
{CDC42,RAC1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW92,Lixidol,Acular,Dolac,CHEBI:6130,HMS3649A22,AKOS015961616,AC-23357,AC23357,A838010,"Ketorolac tromethamine","Ketorolac tris salt",74103-07-4,74103074,Toradol,"Ketorolac (tromethamine salt)","A
cular LS","Ketorolac tromethamine salt","Acular PF",Acuvail,Ketorolac,T1212,SAM001246596,1503925,Prestw-929,CPD000058461,"KETOROLAC TROMETHAMINE"}

> <pdid>
PD010012

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{45357356,84003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
   -0.0012    3.0071    0.0000 C   0  0
    1.2954    3.7612    0.0000 C   0  0
    1.2906    5.2612    0.0000 C   0  0
   -0.0108    6.0071    0.0000 C   0  0
   -1.3074    5.2530    0.0000 C   0  0
    2.5880    6.0158    0.0000 S   0  0
    2.5827    7.5158    0.0000 C   0  0
    3.8899    5.2707    0.0000 O   0  0
    3.8843    6.7705    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17385

> <plate>
PLATE 003

> <well>
K9

> <supplier_cmpd_name>
Etoricoxib

> <ctcr_id>
3914

> <supplier_cmpd_id>
T1574

> <smiles>
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O

> <pd_targets>
{PTGS2,MAPK14,PTGER2,PTGS1,ABCB11,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,Kinase,"Family A G protein-coupled receptor","Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","ATP-binding
 cassette","CMGC protein kinase group","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","ABCC subfamily","CMGC protein kinase MAPK family","Prostanoid receptor","CMGC protein kinase p38 s
ubfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","G protein-coupled receptors","ATP-binding cassette transporter family",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Prostanoid receptors","ABCB subfamily","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,Hemostasis,"Metabolism of lipids","Innate Immune System","Infectious disease","Platelet activation","signaling and aggregation","Biosynthesis of specialized proreso
lving mediators (SPMs)","Toll-like Receptor Cascades","Leishmania infection","Fatty acid metabolism","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DPA-derive
d SPMs","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Platelet degranulation","Biosynthesis of DPA
n-3 SPMs","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Synthesis of bile 
acids and bile salts","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear ev
ents mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"2,3'-Bipyridine, 5-chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-","2,3'Bipyridine, 5chloro6'methyl3(4(methylsulfonyl)phenyl)",Etoricoxib,202409-33-4,202409334,Arcoxia,Algix,Tauxib,Nucoxia,MK-0663,M
K0663,"5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine","5Chloro6'methyl3(4(methylsulfonyl)phenyl)2,3'bipyridine",MK-663,MK663,"MK 0663",5-chloro-6'-methyl-3-(4-(methyls,5chloro6'methy
l3(4(methyls,T1574,Prestw-1408}

> <pdid>
PD009436

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{123619}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    4.8105   -4.8024    0.0000 C   0  0
    3.3277   -4.5763    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    0.9074   -5.5222    0.0000 O   0  0
    2.9354   -7.1458    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 S   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 21  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17386

> <plate>
PLATE 003

> <well>
K10

> <supplier_cmpd_name>
Zaltoprofen

> <ctcr_id>
2901

> <supplier_cmpd_id>
T6737

> <smiles>
CC(C(O)=O)c1ccc2Sc3ccccc3C(=O)Cc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{zaltoprofen,74711-43-6,74711436,"2-(10-oxo-10,11-dihydrodibenzo(b,f)thiepin-2-yl)propanoic acid","2(10oxo10,11dihydrodibenzo(b,f)thiepin2yl)propanoic acid",Soleton,89482-00-8,89482008,"CN 100",CN-100
,CN100,C17H14O3S,"2-(10,11-Dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic Acid","2(10,11Dihydro10oxodibenzo(b,f)thiepin2yl)propionic Acid",10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,11Dihydroalphame
thyl10oxodibenzo(b,f,T6737,S3008,Zaltoprofen}

> <pdid>
PD010506

> <targets>
{COX}

> <classes>
{Neuronal Signaling,Immunology/Inflammation}

> <pubchem_cids>
{5720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8946   -3.3802    0.0000 N   0  0
   11.5955   -2.6303    0.0000 C   0  0
   11.5955   -1.1302    0.0000 C   0  0
   10.2965   -0.3803    0.0000 C   0  0
    8.9975   -1.1303    0.0000 C   0  0
    7.6992   -0.3772    0.0000 C   0  0
    6.3989   -1.1249    0.0000 O   0  0
    7.7014    1.1228    0.0000 O   0  0
    8.9975   -2.6303    0.0000 C   0  0
    7.6984   -3.3803    0.0000 O   0  0
   10.2965   -3.3803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17387

> <plate>
PLATE 003

> <well>
K11

> <supplier_cmpd_name>
Pasiniazid

> <ctcr_id>
6510

> <supplier_cmpd_id>
T0441

> <smiles>
NNC(=O)c1ccncc1.Nc2ccc(C(O)=O)c(O)c2

> <pd_targets>
{RORC,ALDH1A1,MAPT,KDM4E}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone re
ceptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Generic Transcription Pathway","Phase
 I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pasiniazid,2066-89-9,2066899,Pasiniazide,"Pasiniazid (INN:DCF)",UNII-83J17CN0MN,UNII83J17CN0MN,"Isoniazid 4-aminosalicylate","Isoniazid 4aminosalicylate","Aminosalicylic acid mixture with Isoniazid",
83J17CN0MN,"isonicotinohydrazide 4-amino-2-hydroxybenzoate","isonicotinohydrazide 4amino2hydroxybenzoate","Isonicotinic acid hydrazide compound",T0441,S4404}

> <pdid>
PD000992

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17388

> <plate>
PLATE 003

> <well>
K12

> <supplier_cmpd_name>
syringaldehyde

> <ctcr_id>
12101

> <supplier_cmpd_id>
T3747

> <smiles>
COc1cc(cc(c1O)OC)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SYRINGALDEHYDE,134-96-3,134963,"4-Hydroxy-3,5-dimethoxybenzaldehyde","4Hydroxy3,5dimethoxybenzaldehyde","3,5-Dimethoxy-4-hydroxybenzaldehyde","3,5Dimethoxy4hydroxybenzaldehyde","Syringic aldehyde",Sy
ringylaldehyde,"Benzaldehyde, 4-hydroxy-3,5-dimethoxy-","Benzaldehyde, 4hydroxy3,5dimethoxy",Syringealdehyde,Springaldehyde,"Gallaldehyde 3","5-dimethyl ethe","5dimethyl ethe",T3747,syringaldehyde}

> <pdid>
PD065283

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{8655}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.0333   -7.4056    0.0000 O   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16  6  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17389

> <plate>
PLATE 003

> <well>
K13

> <supplier_cmpd_name>
Oxaprozin

> <ctcr_id>
1986

> <supplier_cmpd_id>
T0708

> <smiles>
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3

> <pd_targets>
{SHMT2,MAPK1,PTGS1,KDM4E,PMP22,EPHX2,HPGD,CYP3A4,C5,TSHR,PTGS2,LMNA,LEF,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other nuclear protein",Transporter,Transferase,Kinase,Oxidoreductase,Eraser,Protease,"Cytochrome P450","Fa
mily A G protein-coupled receptor","Primary active transporter","Protein Kinase","Lysine demethylase","Serine protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease"
,"ATP-binding cassette","CMGC protein kinase group","Jumonji domain-containing","Serine protease SC clan","Cytochrome P450 family 3A","Glycohormone receptor","Metallo protease MAE clan","ABCC subfamil
y","CMGC protein kinase MAPK family","Serine protease S33 family","Cytochrome P450 3A4","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes",Hydrolases,"Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter 
family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Cyclooxygenase,"1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","Glycoprotein hormone receptors","ABCC subfamily","Mitog
en-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Developmental Biology","Signal Transduction",Disease,"Cell Cycle",Hemostasis,"Metabolism of vitamins and cofactors","Innate Immune System","Metabolism of lipids","Nervous 
system development","Signaling by GPCR","Infectious disease",Mitotic,"Platelet activation","signaling and aggregation","Metabolism of water-soluble vitamins and cofactors","Toll-like Receptor Cascades
","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","M P
hase","Uptake and actions of bacterial toxins","Response to elevated platelet cytosolic Ca2+","Metabolism of folate and pterines","Toll Like Receptor 5 (TLR5) Cascade","Arachidonic acid metabolism","B
iosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Uptake and functi
on of anthrax toxins","Platelet degranulation","MyD88 cascade initiated on plasma membrane","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of D-serie
s resolvins","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MAP kinase activation","Biosynthe
sis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Env
elope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW106,oxaprozin,21256-18-8,21256188,Daypro,"3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid","3(4,5Diphenyl1,3oxazol2yl)propanoic acid",Alvo,"3-(4,5-Diphenyloxazol-2-yl)propanoic acid","3(4,5Diphen
yloxazol2yl)propanoic acid",Oxaprozine,Oxaprozinum,Deflam,"Oxaprozine (INN-French)","Oxaprozine (INNFrench)","Oxaprozinum (INN-Latin)","Oxaprozinum (INNLatin)",WY-21743,WY21743,"Oxaprozina (INN-Spanis
h)","Oxaprozina (INNSpanish)",T0708,SAM001246770,1505267,Prestw-1060,Oxaprozin,CPD000058286,OXAPROZIN}

> <pdid>
PD000533

> <targets>
{COX,NF-ºB}

> <classes>
{antiinflammatory,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{4614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    9.4540    4.9730    0.0000 C   0  0
    8.2318    5.8425    0.0000 O   0  0
    6.8665    5.2193    0.0000 C   0  0
    5.6430    6.0871    0.0000 C   0  0
    4.2797    5.4614    0.0000 C   0  0
    4.1398    3.9679    0.0000 C   0  0
    5.3634    3.1001    0.0000 C   0  0
    6.7267    3.7258    0.0000 C   0  0
    2.7771    3.3391    0.0000 C   0  0
    2.6395    1.8472    0.0000 N   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 C   0  0
    0.0000   -5.3661    0.0000 O   0  0
   -1.2135   -2.9844    0.0000 N   0  0
   -2.6374   -3.4505    0.0000 C   0  0
   -2.9472   -4.9190    0.0000 C   0  0
   -4.3721   -5.3877    0.0000 C   0  0
   -4.6787   -6.8560    0.0000 C   0  0
   -3.5604   -7.8557    0.0000 C   0  0
   -2.1355   -7.3871    0.0000 C   0  0
   -1.8289   -5.9188    0.0000 C   0  0
   -3.8642   -9.3255    0.0000 O   0  0
   -2.7445  -10.3236    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 10  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 13  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17390

> <plate>
PLATE 003

> <well>
K14

> <supplier_cmpd_name>
RK-33

> <ctcr_id>
12102

> <supplier_cmpd_id>
T6970

> <smiles>
COC1=CC=C(C=C1)CN2C=NC3=C2N=CN=C4C3=NC(=O)N4CC5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K3,RK-33,RK33,1070773-09-9,1070773099,SCHEMBL1313539,CHEMBL1672984,EX-A4211,EXA4211,s8246,ZINC66066636,CCG-268980,CCG268980,CS-5880,CS5880,AC-33039,AC33039,BS-14382,BS14382,HY-100455,HY100455,"3,7-bi
s((4-methoxyphenyl)methyl)diimidazo(4,3-a:5',4'-d)(1,3)diazepin-8-one","3,7bis((4methoxyphenyl)methyl)diimidazo(4,3a:5',4'd)(1,3)diazepin8one",T6970}

> <pdid>
PD044138

> <targets>
{DDX3}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{46184988}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8111   -4.6641    0.0000 N   0  0
    6.3036   -4.8212    0.0000 C   0  0
    7.1851   -3.6075    0.0000 O   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    6.6392   -8.7754    0.0000 N   0  0
    6.0312   -7.4042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17391

> <plate>
PLATE 003

> <well>
K15

> <supplier_cmpd_name>
Nifenazone

> <ctcr_id>
6295

> <supplier_cmpd_id>
T0980

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)NC(=O)c3cccnc3

> <pd_targets>
{LMNA,POLB,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Mitotic,"Base Excision Repair","M Phase","Resolution of Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch r
eplacement pathway","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{RESTW22,nifenazone,2139-47-1,2139471,Niapyrin,Nicazane,Nicodone,Nifenazon,Nicofesone,Nicophesone,Nicophezon,Nicotazone,Nikofezon,Phenicazone,Thylin,Nicopyron,Nicoreumal,Nicoron,Nicozone,Nikodon,Anico
tinoylantipyrine,Nicotinoylaminoantipyrine,N-Antipyrinylnicot,NAntipyrinylnicot,T0980,1503230,Prestw-225,Nifenazone,NIFENAZONE}

> <pdid>
PD001036

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{4487}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    1.2761   -0.7669    0.0000 C   0  0
    1.2773   -2.2669    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17392

> <plate>
PLATE 003

> <well>
K16

> <supplier_cmpd_name>
Trometamol

> <ctcr_id>
3418

> <supplier_cmpd_id>
T0961

> <smiles>
NC(CO)(CO)CO

> <pd_targets>
{LMNA,KMT2A,MEN1,APP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Immune System",Mitotic,"Innate Immune System","M Phase","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","MyD88 ca
scade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AMD1,CANT1,DCN,NEIL1,VEGFA}

> <broad_moa>
{}

> <synonyms>
{Trometamol,TROMETHAMINE,77-86-1,77861,Tris,Tris(Hydroxymethyl)aminomethane,Tham,"2-Amino-2-(hydroxymethyl)propane-1,3-diol","2Amino2(hydroxymethyl)propane1,3diol","2-Amino-2-(hydroxymethyl)-1,3-propa
nediol","2Amino2(hydroxymethyl)1,3propanediol",Trisamine,Trizma,"Tris buffer","Tris base",Tromethane,Trisaminol,1,3-Propanediol,3Propanediol,T0961,S4176}

> <pdid>
PD002520

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6503}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17393

> <plate>
PLATE 003

> <well>
K17

> <supplier_cmpd_name>
Ketoprofen

> <ctcr_id>
5066

> <supplier_cmpd_id>
T0839

> <smiles>
CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

> <pd_targets>
{AMPC,PMP22,KDM4E,HPGD,PTGS2,SMN1,CYP3A4,PTGS1,LMNA,ALDH1A1,HSD17B10,MAPK1,MAPT,SLC22A7,SLC22A6,SLC5A8,CXCR1,CXCL8,CXCR2,THPO,HIF1A,RECQL,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Membrane receptor","Secreted protein","Transcription factor",Hydrolase,Eraser,Oxido
reductase,Reader,"Cytochrome P450",Kinase,"Electrochemical transporter","Family A G protein-coupled receptor","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","
Protein Kinase","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","CMGC protein kinase group","SLC22 family
 of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1","Nuclear receptor","Nuclear 
hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","G protein-coupled receptors","1.14.11
.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and anion transporters","SLC5 family of 
sodium-dependent glucose transporters","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","Sodium iodide symporter","sodium-dependent multivita
min transporter and sodium-coupled monocarboxylate transporters","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Metabolism of RNA","Cell Cycle","Immune System","Neuronal System","Transport of small molecules","Signal Transduction",Hemostasis,"Cellular responses to external s
timuli","Nervous system development","Metabolism of lipids","Metabolism of non-coding RNA",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Transmiss
ion across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Signaling by GPCR","Platelet activation","signaling and aggregation","Cellular responses to
 stress","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Fatty acid metabolism","M Phase","Phase I - Func
tionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic 
acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Biosynthesis 
of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA rec
eptors and postsynaptic events","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible 
Factor Alpha","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","MyD88 cascade i
nitiated on plasma membrane","Post NMDA receptor activation events","Organic anion transport","Nicotinamide salvaging","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Nuclear E
nvelope (NE) Reassembly","MAP kinase activation","Activation of AMPK downstream of NMDARs","Chemokine receptors bind chemokines","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulat
ion by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ketoprofen,22071-15-4,22071154,"2-(3-Benzoylphenyl)propanoic acid","2(3Benzoylphenyl)propanoic acid","2-(3-Benzoylphenyl)propionic acid","2(3Benzoylphenyl)propionic acid",Orudis,"m-Benzoylhydratropic
 acid","mBenzoylhydratropic acid",Ketoprofene,Profenid,Oruvail,Actron,"3-Benzoylhydratropic acid","3Benzoylhydratropic acid",Alrheumun,Capisten,Epatec,Aneol,"Orudis (TN)",Ket,T0839,T0839L,SAM002264620
,1501215,Prestw-219,Ketoprofen,(S)-(+)-Ketoprofen,CPD000040181,KETOPROFEN}

> <pdid>
PD001443

> <targets>
{Apoptosis,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3825}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
   15.5036    3.3817    0.0000 O   0  0
   15.5062    1.8817    0.0000 C   0  0
   16.8068    1.1344    0.0000 O   0  0
   14.2075    1.1294    0.0000 C   0  0
   12.9062    1.8772    0.0000 C   0  0
   12.9062    3.3772    0.0000 C   0  0
   11.6072    4.1272    0.0000 C   0  0
   10.3081    3.3772    0.0000 C   0  0
   10.3082    1.8772    0.0000 C   0  0
   11.6072    1.1272    0.0000 C   0  0
   11.6041   -0.3737    0.0000 N   0  0
   10.3033   -1.1222    0.0000 C   0  0
   10.2980   -2.6223    0.0000 C   0  0
   11.5944   -3.3768    0.0000 Cl  0  0
    8.9964   -3.3678    0.0000 C   0  0
    7.7000   -2.6133    0.0000 C   0  0
    7.7051   -1.1133    0.0000 C   0  0
    9.0068   -0.3678    0.0000 C   0  0
    9.0119    1.1322    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17394

> <plate>
PLATE 003

> <well>
K18

> <supplier_cmpd_name>
Diclofenac diethylamine

> <ctcr_id>
5338

> <supplier_cmpd_id>
T0432

> <smiles>
CCNCC.OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
{NFO,AKR1C3,HIF1A,GAA,CYP2C9,PTGS1,CYP3A4,PTGS2,ALD,BLM,FTL,TSHR,PPARG,FABP1,TTR,UGT1A10,ABCB11,CXCL8,UGT1A1,ASIC3,TRPM3,AKR1B10,UGT1A6,UGT1A9,UGT1A7,ALB,FABP2,CACNA1C,TRPA1,SLC22A6,CXCR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Auxiliary transport protein","Secreted protein",Transporter,"Ion channel",Hydrolase,"Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear receptor","Fatty acid binding protein family",Transferase,"Primary active transporter","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical tr
ansporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Acid-sensing ion channel","Voltage-ga
ted calcium channel","Transient receptor potential channel","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group C","ABCB subfamily","SLC22 family of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 
group C member 3","CXC chemokine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Fatty a
cid-binding proteins",Transthyretin,"ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Ligand-gated ion channels","Voltage-gated ion channels","SLC superfamily of solute c
arriers","Prostaglandin synthases","CYP2 family: drug metabolising subset",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","1C. Peroxisome proliferator-activated receptors","ABCB subfami
ly","Acid-sensing (proton-gated) ion channels (ASICs)","Transient Receptor Potential channels","Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Chemokine recep
tors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Developme
ntal Biology","Metabolism of lipids","Cellular responses to stress","Diseases of metabolism","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Infectious disease","RNA P
olymerase II Transcription","Signaling by GPCR","Ion channel transport","Metabolism of vitamins and cofactors","Nervous system development","SLC-mediated transmembrane transport","Metabolism of steroi
ds","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",
"Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway","Regulation of lipid metabolism by PPARalpha","GPCR downstream signalling","Phas
e II - Conjugation of compounds","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Stimuli-sensing channels","Metabolism of fat-soluble vitamins","Triglyceride metabolism","
Axon guidance","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alp
ha","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","PPARA activates gene exp
ression","G alpha (i) signalling events",Glucuronidation,"Class A/1 (Rhodopsin-like receptors)","Defective UGT1A1 causes hyperbilirubinemia","TRP channels","Retinoid metabolism and transport","Triglyc
eride catabolism","NCAM signaling for neurite out-growth","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)",Xenobiotics,"Syn
thesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishma
nia parasite infection","MECP2 regulates transcription factors","Visual phototransduction","Peptide ligand-binding receptors","Recycling of bile acids and salts","NCAM1 interactions","Organic anion tr
ansport","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-i
nflammatory cytokines production","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Chemokine receptors bind chemokines",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AKR1C3,ALOX5,ASIC1,ASIC3,KCNQ2,KCNQ3,PLA2G2A,PPARG,PTGS1,PTGS2,SCN4A}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Diclofenac diethylamine",78213-16-8,78213168,"Diclofenac (diethylamine)",UNII-6TGQ35Z71K,UNII6TGQ35Z71K,6TGQ35Z71K,MFCD01862249,"2-(2-(2,6-dichloroanilino)phenyl)acetic acid;N-ethylethanamine","2(2(
2,6dichloroanilino)phenyl)acetic acid;Nethylethanamine","Diclofenac diethylammonium salt","Voltaren Emulgel (TN)","Diethylammonium Dicl",T0432,S3063,"Diclofenac Diethylamine"}

> <pdid>
PD009905

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{115087,13365607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 F   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    0.0030    2.9951    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17395

> <plate>
PLATE 003

> <well>
K19

> <supplier_cmpd_name>
Lumiracoxib

> <ctcr_id>
837

> <supplier_cmpd_id>
T6574

> <smiles>
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1

> <pd_targets>
{PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of
 DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Lumiracoxib,220991-20-8,220991208,Prexige,COX-189,COX189,"COX 189","Prexige;COX 189","2-((2-Chloro-6-fluorophenyl)amino)-5-methylbenzeneacetic acid","2((2Chloro6fluorophenyl)amino)5methylbenzeneaceti
c acid","2-(2-((2-chloro-6-fluorophenyl)amino)-5-methylphenyl)acetic acid","2(2((2chloro6fluorophenyl)amino)5methylphenyl)acetic acid",UNII-V91T9204HU,UNIIV91T9204HU,CHEMBL404108,2-(2-(2-chloro,2(2(2c
hloro,T6574,S2903}

> <pdid>
PD001138

> <targets>
{COX}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{151166}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17396

> <plate>
PLATE 003

> <well>
K20

> <supplier_cmpd_name>
Nepafenac

> <ctcr_id>
732

> <supplier_cmpd_id>
T1280

> <smiles>
NC(=O)Cc1cccc(c1N)C(=O)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Nepafenac,78281-72-8,78281728,Nevanac,2-Amino-3-benzoylbenzeneacetamide,2Amino3benzoylbenzeneacetamide,2-(2-Amino-3-benzoylphenyl)acetamide,2(2Amino3benzoylphenyl)acetamide,Ilevro,"AL 6515","AHR 9434
",AHR-9434,AHR9434,AL-6515,AL6515,"Benzeneacetamide, 2-amino-3-benzoyl-","Benzeneacetamide, 2amino3benzoyl",UNII-0J9L7J6V8C,UNII0J9L7J6V8C,CHEBI:75922,0J9L7J6V8C,MFCD08067732,T1280,S1255}

> <pdid>
PD000501

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{151075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17397

> <plate>
PLATE 003

> <well>
K21

> <supplier_cmpd_name>
(S)-(+)-Ketoprofen

> <ctcr_id>
5066

> <supplier_cmpd_id>
T0839L

> <smiles>
CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

> <pd_targets>
{AMPC,PMP22,KDM4E,HPGD,PTGS2,SMN1,CYP3A4,PTGS1,LMNA,ALDH1A1,HSD17B10,MAPK1,MAPT,SLC22A7,SLC22A6,SLC5A8,CXCR1,CXCL8,CXCR2,THPO,HIF1A,RECQL,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Membrane receptor","Secreted protein","Transcription factor",Hydrolase,Eraser,Oxido
reductase,Reader,"Cytochrome P450",Kinase,"Electrochemical transporter","Family A G protein-coupled receptor","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","
Protein Kinase","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","CMGC protein kinase group","SLC22 family
 of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1","Nuclear receptor","Nuclear 
hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","G protein-coupled receptors","1.14.11
.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and anion transporters","SLC5 family of 
sodium-dependent glucose transporters","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","Sodium iodide symporter","sodium-dependent multivita
min transporter and sodium-coupled monocarboxylate transporters","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Metabolism of RNA","Cell Cycle","Immune System","Neuronal System","Transport of small molecules","Signal Transduction",Hemostasis,"Cellular responses to external s
timuli","Nervous system development","Metabolism of lipids","Metabolism of non-coding RNA",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Transmiss
ion across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Signaling by GPCR","Platelet activation","signaling and aggregation","Cellular responses to
 stress","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Fatty acid metabolism","M Phase","Phase I - Func
tionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic 
acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Biosynthesis 
of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA rec
eptors and postsynaptic events","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible 
Factor Alpha","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","MyD88 cascade i
nitiated on plasma membrane","Post NMDA receptor activation events","Organic anion transport","Nicotinamide salvaging","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Nuclear E
nvelope (NE) Reassembly","MAP kinase activation","Activation of AMPK downstream of NMDARs","Chemokine receptors bind chemokines","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulat
ion by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ketoprofen,22071-15-4,22071154,"2-(3-Benzoylphenyl)propanoic acid","2(3Benzoylphenyl)propanoic acid","2-(3-Benzoylphenyl)propionic acid","2(3Benzoylphenyl)propionic acid",Orudis,"m-Benzoylhydratropic
 acid","mBenzoylhydratropic acid",Ketoprofene,Profenid,Oruvail,Actron,"3-Benzoylhydratropic acid","3Benzoylhydratropic acid",Alrheumun,Capisten,Epatec,Aneol,"Orudis (TN)",Ket,T0839,T0839L,SAM002264620
,1501215,Prestw-219,Ketoprofen,(S)-(+)-Ketoprofen,CPD000040181,KETOPROFEN}

> <pdid>
PD001443

> <targets>
{Apoptosis,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3825}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -6.5019   -5.2484    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 16 21  1  0
  5 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17398

> <plate>
PLATE 003

> <well>
K22

> <supplier_cmpd_name>
Hydroxygenkwanin

> <ctcr_id>
12103

> <supplier_cmpd_id>
T4S0094

> <smiles>
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O

> <pd_targets>
{PLG}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Hemostasis,"Platelet activation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Hydroxygenkwanin,20243-59-8,20243598,7-O-Methylluteolin,7OMethylluteolin,"Luteolin 7-methyl ether","Luteolin 7methyl ether","2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one","2(3,4Dihydr
oxyphenyl)5hydroxy7methoxy4Hchromen4one","5,3',4'-Trihydroxy-7-methoxyflavone","5,3',4'Trihydroxy7methoxyflavone",UNII-732GA1Z079,UNII732GA1Z079,2-(3,2(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychro,4di
hydroxyphenyl)5hydroxy7methoxychro,T4S0094}

> <pdid>
PD087529

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5318214}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   14.1698   -8.6406    0.0000 Cl  0  5
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17399

> <plate>
PLATE 003

> <well>
L3

> <supplier_cmpd_name>
Cetylpyridinium chloride monohydrate

> <ctcr_id>
4862

> <supplier_cmpd_id>
T0900

> <smiles>
[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1

> <pd_targets>
{CASP2,ATG4B,PLA2G1B,SLC5A7,RAD52,FFP,LEF,RORC,TSHR,HSP90AA1,KMT2A,HIF1A,LMNA,HTT,GROES,GROL,HSPD1,HSPE1,FTL,MEN1,MAPT,MAPK1,SLC6A4,CHRM4,CHRM5,LCK,TACR2,MC5R,CHRM1,FYN,TBXAS1,ADRA2A,CHRM3,HTR1A,HTR2A
,HTR2B,ADRA2C,SLC6A3,HTR2C,SLC6A2,ADORA3,ACHE,ADRA2B,CHRM2,MC4R,EGFR,ERBB2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Transcription factor","Unclassified protein","Membrane receptor","Other cytosolic protein","Epigenetic regulator",Protease,Hydrolase,"Electrochemical trans
porter",Transferase,"Nuclear receptor","Family A G protein-coupled receptor",Reader,Kinase,"Cytochrome P450","Cysteine protease","SLC superfamily of solute carriers","Metallo protease","Nuclear hormon
e receptor subfamily 1","Peptide receptor (family A GPCR)",Bromodomain,"Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 5","Cysteine protease CD clan","SLC05 family o
f sodium-dependent glucose transporters","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","CMGC protein kinase group","SLC06 neurotransmitter transpor
ter family","Monoamine receptor","TK protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 5A","Nucleotide-like receptor (family A GPCR)","Cysteine protease C14 family
","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Tyrosine protein kinase Src family","Neurokinin rece
ptor","Melanocortin receptor","Cytochrome P450 5A1","Adrenergic receptor","Serotonin receptor","Adenosine receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1","Tyrosine protein k
inase SrcA"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Peptidases and proteinases","Glycerophospholipid turnover","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled 
receptors","Heat shock proteins","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Acetylcholine turnover","CD: Cysteine (C) Peptidases","CA: Cysteine (C) P
eptidases","Phospholipase A<sub>2</sub>","SLC5 family of sodium-dependent glucose transporters","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","2.1.1.43 Histone methyltransferase
s (HMTs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","Receptor kinases","Tachykinin receptors","Melanocortin rece
ptors",CYP5,"CYP7 and CYP8 families",Adrenoceptors,"5-Hydroxytryptamine receptors","Adenosine receptors","C14: Caspase","C54: Aut2 peptidase","Choline transporter","Mitogen-activated protein kinases (
MAP kinases)","Monoamine transporter subfamily","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epider
mal growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Autophagy,Metabolism,Disease,"DNA Repair","Cell Cycle","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Signa
l Transduction","Developmental Biology","RNA Polymerase II Transcription",Macroautophagy,"Metabolism of lipids","Disorders of transmembrane transporters","DNA Double-Strand Break Repair","Infectious d
isease",Mitotic,"Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","Biological oxidations","Nervous system develop
ment","Generic Transcription Pathway","Phospholipid metabolism","SLC transporter disorders","Homology Directed Repair","Uptake and actions of bacterial toxins","Leishmania infection","Mitotic G2-G2/M 
phases","Cellular response to hypoxia","M Phase","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Neurotransmitter
 clearance","GPCR ligand binding","HIV Infection","Phase I - Functionalization of compounds","GPCR downstream signalling","Axon guidance","Transcriptional Regulation by TP53","Glycerophospholipid bios
ynthesis","Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Uptake and function of anthrax toxins
","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","G2/M Transition","Transcriptional regulation by RUNX1","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (
TLR5) Cascade","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like receptors)","Host Interactions of HIV factors","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 
causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Semaphorin interactions","TP53 Regulates Transcription of Cell D
eath Genes","Acyl chain remodelling of PC","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite in
fection","Centrosome maturation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Mitotic Anaphase","Regulation of MECP2 expression and activity","Post NMDA rec
eptor activation events","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Peptide ligand-binding receptors
",Eicosanoids,"Nucleotide-like (purinergic) receptors","Synthesis of PC","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","TP53 Regulates Transcription of Caspase Ac
tivators and Caspases","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassemb
ly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Muscarinic acetylcholine receptors","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapte
rs","Tachykinin receptors bind tachykinins","Nef and signal transduction",Adrenoceptors,"Serotonin receptors","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Sema4D induced cell migration 
and growth-cone collapse","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulat
ion","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"cetylpyridinium chloride",123-03-5,123035,"hexadecylpyridinium chloride",Pristacin,"1-Hexadecylpyridinium chloride","1Hexadecylpyridinium chloride","1-hexadecylpyridin-1-ium chloride","1hexadecylpyr
idin1ium chloride",Cepacol,Cetamium,Dobendan,Pyrisept,Tserigel,Aktivex,Biosept,Ceprim,"Ceepryn chlori",T0900,1500169,"Cetylpyridinium chloride monohydrate","CETYLPYRIDINIUM CHLORIDE"}

> <pdid>
PD013911

> <targets>
{}

> <classes>
{"antiinfective (topical)"}

> <pubchem_cids>
{31239,22114567}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
   29.8973    3.7071    0.0000 O   0  0
   24.7012    3.7073    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 32 40  1  0
 17 41  1  0
 13 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17400

> <plate>
PLATE 003

> <well>
L4

> <supplier_cmpd_name>
Lutein

> <ctcr_id>
12104

> <supplier_cmpd_id>
T3S1858

> <smiles>
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{127-40-2,127402,".beta.,.epsilon.-Carotene-3,3'-diol, (3R,3'R,6'R)-",".beta.,.epsilon.Carotene3,3'diol, (3R,3'R,6'R)","b,e-Carotene-3,3-diol","b,eCarotene3,3diol",38327-39-8,38327398,AKOS025243701,AK
143308,DB-041860,DB041860,FT-0603334,FT0603334,T3S1858,Lutein}

> <pdid>
PD010210

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{181579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 Cl  0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 Cl  0  0
    2.6016    2.9971    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 N   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17401

> <plate>
PLATE 003

> <well>
L5

> <supplier_cmpd_name>
Clorsulon

> <ctcr_id>
2077

> <supplier_cmpd_id>
T1137

> <smiles>
Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"glycolysis inhibitor"}

> <synonyms>
{CLORSULON,60200-06-8,60200068,Curatrem,"4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide","4amino6(1,2,2trichloroethenyl)benzene1,3disulfonamide",UNII-EG1ZDO6LRD,UNIIEG1ZDO6LRD,MK-401,MK40
1,"1,3-Benzenedisulfonamide, 4-amino-6-(trichloroethenyl)-","1,3Benzenedisulfonamide, 4amino6(trichloroethenyl)","4-Amino-6-(trichloroethenyl)-1,3-benzenedisulfonamide","4Amino6(trichloroethenyl)1,3be
nzenedisulfonamide",EG1ZDO6LRD,4-am,4am,T1137,Prestw-540,Clorsulon}

> <pdid>
PD000621

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{43231}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17402

> <plate>
PLATE 003

> <well>
L6

> <supplier_cmpd_name>
Sulfabenzamide

> <ctcr_id>
1868

> <supplier_cmpd_id>
T0921

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,LMNA}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfabenzamide,127-71-9,127719,N-Sulfanilylbenzamide,NSulfanilylbenzamide,Sulfabenzide,Sulfabenzoylamide,Sulfabenzid,N-Benzoylsulfanilamide,NBenzoylsulfanilamide,Sulfabenzamid,Sulfabenzamida,N-Sulfam
ylbenzamide,NSulfamylbenzamide,Sulfamylbenzamide,"Benzamide, N-((4-aminophenyl)sulfonyl)-","Benzamide, N((4aminophenyl)sulfonyl)",N-(4-aminophenyl)su,N(4aminophenyl)su,T0921,1500544,Prestw-711,Sulfabe
nzamide,SULFABENZAMIDE}

> <pdid>
PD001752

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5319}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

132145  0  0  0  0            999 V2000
  -11.6783   14.6779    0.0000 C   0  0
  -11.6726   13.1779    0.0000 C   0  0
  -10.3705   12.4316    0.0000 C   0  0
  -10.3649   10.9307    0.0000 C   0  0
   -9.0628   10.1844    0.0000 C   0  0
   -9.0571    8.6836    0.0000 C   0  0
   -7.7550    7.9372    0.0000 C   0  0
   -7.7494    6.4364    0.0000 C   0  0
   -6.4473    5.6901    0.0000 C   0  0
   -6.4416    4.1893    0.0000 C   0  0
   -7.7381    3.4348    0.0000 O   0  0
   -5.1395    3.4429    0.0000 N   0  0
   -5.1339    1.9421    0.0000 C   0  0
   -6.4286    1.1846    0.0000 C   0  0
   -6.4199   -0.3154    0.0000 C   0  0
   -5.1165   -1.0578    0.0000 C   0  0
   -3.8218   -0.3003    0.0000 O   0  0
   -3.8305    1.1997    0.0000 C   0  0
   -2.5335    1.9549    0.0000 O   0  0
   -1.2300    1.2100    0.0000 C   0  0
    0.0200    1.9600    0.0000 C   0  0
    1.3400    1.1800    0.0000 C   0  0
    1.3400   -0.2600    0.0000 C   0  0
    0.0200   -1.0300    0.0000 C   0  0
   -1.2300   -0.2800    0.0000 C   0  0
   -2.5000   -1.0300    0.0000 O   0  0
   -2.5000   -2.5900    0.0000 C   0  0
   -3.8000   -3.3200    0.0000 C   0  0
   -3.8000   -4.8800    0.0000 C   0  0
   -2.3700   -5.7000    0.0000 C   0  0
   -1.1100   -4.8400    0.0000 C   0  0
   -1.1200   -3.3200    0.0000 C   0  0
   -2.4200   -7.1700    0.0000 C   0  0
   -0.7400   -7.9200    0.0000 C   0  0
   -0.7900   -9.1700    0.0000 C   0  0
   -1.6587   -9.6653    0.0000 O   0  0
    0.4900   -9.8600    0.0000 N   0  0
    1.7900   -9.2500    0.0000 C   0  0
    3.0100  -10.0600    0.0000 C   0  0
    2.9600  -11.6300    0.0000 C   0  0
    4.3400  -12.2800    0.0000 C   0  0
    5.5200  -11.6300    0.0000 C   0  0
    5.5200   -9.9000    0.0000 C   0  0
    4.2300   -9.3000    0.0000 C   0  0
    4.1900   -7.7800    0.0000 C   0  0
    5.4400   -6.9200    0.0000 C   0  0
    5.4100   -5.2900    0.0000 C   0  0
    4.1500   -4.6700    0.0000 C   0  0
    2.8000   -5.5400    0.0000 C   0  0
    2.8500   -7.0800    0.0000 C   0  0
    1.5000   -4.8800    0.0000 C   0  0
    0.2800   -5.7000    0.0000 C   0  0
   -0.6150   -5.2540    0.0000 O   0  0
    0.3600   -7.1700    0.0000 N   0  0
    1.4200   -3.4000    0.0000 N   0  0
    2.6400   -2.5900    0.0000 C   0  0
    3.9618   -3.2990    0.0000 O   0  0
    2.6400   -0.9500    0.0000 C   0  0
    3.8300   -0.1000    0.0000 N   0  0
    3.8300    4.0400    0.0000 C   0  0
    5.3300    4.0511    0.0000 O   0  0
    3.7800    7.4300    0.0000 C   0  0
    5.0000    8.2600    0.0000 C   0  0
    5.0300    9.8400    0.0000 C   0  0
    6.0600   10.6400    0.0000 C   0  0
    7.6200    9.9700    0.0000 C   0  0
    7.6200    8.5100    0.0000 C   0  0
    6.4000    7.6100    0.0000 C   0  0
    8.9590    7.8339    0.0000 O   0  0
    6.0900   12.1400    0.0000 O   0  0
    6.1400   13.6700    0.0000 C   0  0
    7.4600   14.4800    0.0000 C   0  0
    7.4600   16.0500    0.0000 C   0  0
    6.1400   16.8000    0.0000 C   0  0
    4.7900   15.9800    0.0000 C   0  0
    4.8400   14.4000    0.0000 C   0  0
    3.1900   15.9800    0.0000 C   0  0
    2.5600   14.5600    0.0000 C   0  0
    3.7667   13.6691    0.0000 O   0  0
    1.0900   13.2800    0.0000 N   0  0
    1.0900   10.2200    0.0000 C   0  0
    0.0000    9.4000    0.0000 C   0  0
    0.0000    7.9400    0.0000 C   0  0
    1.3000    7.2400    0.0000 C   0  0
    1.3400    5.6900    0.0000 C   0  0
    0.0200    4.9100    0.0000 C   0  0
    0.0200    3.4200    0.0000 O   0  0
   -1.2800    5.6100    0.0000 C   0  0
   -1.2800    7.1100    0.0000 C   0  0
    2.6523    4.9634    0.0000 Cl  0  0
    2.3900    9.5600    0.0000 C   0  0
    3.6436   10.3837    0.0000 O   0  0
    2.4800    8.1000    0.0000 N   0  0
    2.3722   17.2375    0.0000 N   0  0
    8.7690   13.7475    0.0000 O   0  0
    6.7740   -7.6059    0.0000 O   0  0
    6.7461   -9.0379    0.0000 O   0  0
    8.1087   -9.6671    0.0000 C   0  0
    9.3367   -8.8058    0.0000 C   0  0
   10.6967   -9.4385    0.0000 C   0  0
   10.8287  -10.9327    0.0000 C   0  0
    9.6008  -11.7941    0.0000 C   0  0
    8.2407  -11.1614    0.0000 O   0  0
    9.7298  -13.2894    0.0000 C   0  0
    8.5006  -14.1491    0.0000 O   0  0
   12.1887  -11.5654    0.0000 O   0  0
   11.9246   -8.5770    0.0000 O   0  0
    9.2046   -7.3116    0.0000 O   0  0
    4.3875  -13.7792    0.0000 O   0  0
    1.8893   -7.7517    0.0000 C   0  0
    1.0586   -7.1951    0.0000 O   0  0
    2.7866   -7.3102    0.0000 O   0  0
   -3.7267   -7.9010    0.0000 O   0  0
   -3.7500   -9.4017    0.0000 C   0  0
   -5.0583  -10.1354    0.0000 C   0  0
   -5.0771  -11.6353    0.0000 C   0  0
   -3.7876  -12.4015    0.0000 C   0  0
   -2.4792  -11.6678    0.0000 C   0  0
   -2.4604  -10.1680    0.0000 O   0  0
   -1.1874  -12.4318    0.0000 C   0  0
    0.1199  -11.6963    0.0000 O   0  0
   -3.8064  -13.9014    0.0000 O   0  0
   -6.3855  -12.3689    0.0000 O   0  0
   -6.3501   -9.3714    0.0000 N   0  0
   -7.6581  -10.1073    0.0000 C   0  0
   -8.9493   -9.3438    0.0000 O   0  0
   -7.6743  -11.6072    0.0000 C   0  0
   -4.6630   -2.8149    0.0000 Cl  0  0
   -5.1047   -2.5586    0.0000 C   0  0
   -5.9665   -3.0659    0.0000 O   0  0
   -7.7146   -1.0729    0.0000 O   0  0
   -7.7319    1.9271    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 39  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 45  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 34  1  0
 51 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 23  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 65 66  2  3
 66 67  1  0
 67 68  2  3
 68 63  1  0
 67 69  1  0
 65 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 74  2  3
 74 75  1  0
 75 76  2  3
 76 71  1  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  3
 84 85  1  0
 85 86  2  3
 86 87  1  0
 87 21  1  0
 86 88  1  0
 88 89  2  3
 89 83  1  0
 85 90  1  0
 81 91  1  0
 91 92  2  0
 91 93  1  0
 93 62  1  0
 77 94  1  0
 72 95  1  0
 46 96  1  0
 43 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103 98  1  0
102104  1  0
104105  1  0
101106  1  0
100107  1  0
 99108  1  0
 41109  1  0
 38110  1  0
110111  2  0
110112  1  0
 33113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119114  1  0
118120  1  0
120121  1  0
117122  1  0
116123  1  0
115124  1  0
124125  1  0
125126  2  0
125127  1  0
 28128  1  0
 16129  1  0
129130  1  0
 15131  1  0
 14132  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17403

> <plate>
PLATE 003

> <well>
L7

> <supplier_cmpd_name>
Teicoplanin

> <ctcr_id>
11181

> <supplier_cmpd_id>
T0967

> <smiles>
CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C
(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{61036-62-2,61036622,"Teicoplanin A2-3","Teicoplanin A23","Teicoplanin complex",MFCD05664625,AS-35099,AS35099,FT-0652101,FT0652101,T0967,Teicoplanin}

> <pdid>
PD044176

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{16170201}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.8582  -10.1240    0.0000 C   0  0
    2.2509   -8.7525    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.1017   -6.1218    0.0000 N   0  0
    6.5271   -5.6548    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.2525   -5.6365    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 15 24  1  0
 24 25  2  0
 25 12  1  0
  7 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17404

> <plate>
PLATE 003

> <well>
L8

> <supplier_cmpd_name>
Tolfenpyrad

> <ctcr_id>
12105

> <supplier_cmpd_id>
T4445

> <smiles>
CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tolfenpyrad,129558-76-5,129558765,"OMI 88",UNII-OHA74571QT,UNIIOHA74571QT,OHA74571QT,CHEBI:38628,4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide,4chloro3ethyl1methylN(4(ptoly
loxy)benzyl)pyrazole5carboxamide,"Hachihachi EC",4-CHLORO-3-ETHYL-1-METHYL-N-(4-(P-TOLYLOXY)BENZYL)PYRAZOLE-5-CARBOXAMIDE,4CHLORO3ETHYL1METHYLN(4(PTOLYLOXY)BENZYL)PYRAZOLE5CARBOXAMIDE,Tolfenpy,T4445,T
olfenpyrad}

> <pdid>
PD012344

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{10110536}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   17.8534   -3.3718    0.0000 Cl  0  0
   16.5544   -2.6218    0.0000 C   0  0
   16.5544   -1.1218    0.0000 C   0  0
   15.2554   -0.3718    0.0000 C   0  0
   13.9563   -1.1219    0.0000 C   0  0
   12.6550   -0.3741    0.0000 C   0  0
   11.3563   -1.1264    0.0000 S   0  0
   10.0550   -0.3787    0.0000 C   0  0
    8.7564   -1.1309    0.0000 C   0  0
    7.4551   -0.3832    0.0000 N   0  0
    6.1037   -1.0042    0.0000 C   0  0
    5.1000    0.1105    0.0000 C   0  0
    5.8500    1.4095    0.0000 N   0  0
    7.3172    1.0977    0.0000 C   0  0
   10.0524    1.1221    0.0000 C   0  0
   11.3512    1.8727    0.0000 C   0  0
   11.3506    3.3727    0.0000 C   0  0
   10.0513    4.1222    0.0000 C   0  0
   10.0507    5.6222    0.0000 Cl  0  0
    8.7525    3.3717    0.0000 C   0  0
    8.7531    1.8717    0.0000 C   0  0
    7.8872    1.3714    0.0000 Cl  0  0
   13.9563   -2.6219    0.0000 C   0  0
   15.2554   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
 28  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17405

> <plate>
PLATE 003

> <well>
L9

> <supplier_cmpd_name>
Sulconazole Nitrate

> <ctcr_id>
6399

> <supplier_cmpd_id>
T6686

> <smiles>
O[N+]([O-])=O.Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{HMS2097B21,HMS2232B18,"Sulconazole nitrate",61318-91-0,61318910,82382-23-8,82382238,Exelderm,"Sulconazole nitrate salt",Sulconazolenitrate,"1-(2-(4-Chlorobenzylthio)-2-(2,4-dichlorophenyl)ethyl)-1H-i
midazole nitrate","1(2(4Chlorobenzylthio)2(2,4dichlorophenyl)ethyl)1Himidazole nitrate","Sulconazole (nitrate)",Sulconazo,T0444L,T6686,1501148,Prestw-810,"Econazole nitrate","Sulconazole Nitrate","SUL
CONAZOLE NITRATE"}

> <pdid>
PD005536

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{65495}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -5.2048   -1.5099    0.0000 O   0  0
   -7.8026   -1.5058    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  2  0
 25  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17406

> <plate>
PLATE 003

> <well>
L10

> <supplier_cmpd_name>
Phthalylsulfacetamide

> <ctcr_id>
4057

> <supplier_cmpd_id>
T0409

> <smiles>
CC(=O)N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{PHTHALYLSULFACETAMIDE,131-69-1,131691,Tamid,Enterosulfamid,Enterosulfon,Enterosulphamid,Ftalicetimida,Talicetimida,Enterocid,Sulphalyl,Talsigel,Thalocid,Sterathal,Talasulfa,Talsutin,Thalajen,Thalamyd
,Thalisul,Kalacet,Rabalan,Talecid,Phthalo,T0409,1505728,Phthalylsulfacetamide}

> <pdid>
PD000309

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{8574}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17407

> <plate>
PLATE 003

> <well>
L11

> <supplier_cmpd_name>
Berberine hydrochloride

> <ctcr_id>
5845

> <supplier_cmpd_id>
T0461

> <smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{"berberine chloride","Berberine hydrochloride",633-65-8,633658,"Natural Yellow 18","Berberinium chloride","Berberine (chloride)","Berberine HCl",UNII-UOT4O1BYV8,UNIIUOT4O1BYV8,"Berberin  hydrochlorid
e",Benzodioxide,MFCD00011939,UOT4O1BYV8,NSC-163088,NSC163088,MLS002702530,T4S0797,T0461,1500811,"NSC 163088",Berberine,"BERBERINE CHLORIDE","Berberine chloride"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{cholinesterase,alpha2 agonist,antiinflammatory,antibacterial,antifungal,antitrypanosomal,immunostimulant,antiarrhythmic,anticonvulsant,antineoplastic,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Im
munology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{12456,6426334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.9915    4.2792    0.0000 C   0  0
   -2.9969    5.3923    0.0000 O   0  0
   -4.3663    4.7800    0.0000 C   0  0
   -5.6673    5.5280    0.0000 C   0  0
   -5.7817    7.0187    0.0000 C   0  0
   -7.1347    7.6663    0.0000 C   0  0
   -8.3721    6.8183    0.0000 C   0  0
   -9.8293    7.1705    0.0000 O   0  0
  -10.6148    5.8926    0.0000 C   0  0
   -9.6421    4.7507    0.0000 O   0  0
   -8.2564    5.3228    0.0000 C   0  0
   -6.9034    4.6752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17408

> <plate>
PLATE 003

> <well>
L12

> <supplier_cmpd_name>
Asarinin

> <ctcr_id>
5105

> <supplier_cmpd_id>
T5S1959

> <smiles>
C1Oc2ccc(cc2O1)C3OCC4C3COC4c5ccc6OCOc6c5

> <pd_targets>
{CYP4F2,CYP2C19,CYP2C9,CYP2D6,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 4","Cytochrome P450 family 4F","Cytochrome P450 4F2","Other cytosolic protein","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 
family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP4 family","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Eicosanoids,"Neuronal System","Metabolism of lipids","Transmission across 
Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA 
receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream o
f NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Asarinin,d-Sesamin,dSesamin,"d Sesamin",DESAMIN,"PSEUDO CUBEBIN","Sesamin, (+)-","Sesamin, (+)",NSC640330,7076-24-6,7076246,"7076 24 6",D-(+)-Sesamin,D(+)Sesamin,"D (+) Sesamin",NSC36403,"AI 3-21202"
,"AI 321202","AI 3 21202",133-05,13305,S2392,Sesamin}

> <pdid>
PD020839

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9458   -3.5622    0.0000 Na  0  3
    6.2966   -4.8284    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 S   0  0
    5.1307   -8.6237    0.0000 O   0  5
    3.6396   -8.4623    0.0000 O   0  0
    6.0162   -7.4132    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   6  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17409

> <plate>
PLATE 003

> <well>
L13

> <supplier_cmpd_name>
Metamizole magnesium

> <ctcr_id>
4153

> <supplier_cmpd_id>
T3272

> <smiles>
[Na+].CN(C[S]([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dipyrone,"Metamizole sodium",Analgin,Methampyrone,68-89-3,68893,Novalgin,Methylmelubrin,Neomelurbrin,Algocalmin,sulpyrine,Novalgetol,Optalgin,Pyralgin,Sulpyrin,Narone,Algopyrine,Farmolisina,Nevralgin
a,Novamidazophen,Novaminsulfone,Pharmalgine,Alginodia,T1191,T3272,T1191L,1503298,Prestw-713,"Metamizole magnesium",Dipyron,DIPYRONE,Dipyrone}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{522325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    9.6216   -4.0950    0.0000 O   0  0
    7.1216   -4.0950    0.0000 Na  0  3
    4.6130   -4.5087    0.0000 C   0  0
    3.9403   -5.8494    0.0000 C   0  0
    4.6216   -7.1858    0.0000 O   0  0
    3.5612   -8.2467    0.0000 N   0  0
    2.2245   -7.5661    0.0000 C   0  0
    2.4742   -6.0999    0.0000 C   0  0
    1.4149   -5.0368    0.0000 C   0  0
   -0.0346   -5.4229    0.0000 O   0  0
    1.8050   -3.5876    0.0000 N   0  0
    0.7500   -2.5287    0.0000 C   0  0  1  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.3101    2.0064    0.0000 C   0  0
    1.3100    2.0066    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
    0.8835   -8.2398    0.0000 C   0  0
   -0.4263   -7.5195    0.0000 C   0  0
   -0.4580   -6.0198    0.0000 Cl  0  0
   -1.7090   -8.2972    0.0000 C   0  0
   -1.6768   -9.7968    0.0000 C   0  0
   -0.3620  -10.5188    0.0000 C   0  0
    0.9207   -9.7411    0.0000 C   0  0
    2.2367  -10.4609    0.0000 Cl  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 20 12  1  0
 20 21  2  0
 18 22  1  1
 22 23  1  0
 22 24  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
M  CHG  2   2   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17410

> <plate>
PLATE 003

> <well>
L14

> <supplier_cmpd_name>
Dicloxacillin sodium

> <ctcr_id>
3609

> <supplier_cmpd_id>
T1001

> <smiles>
O.[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dicloxacillin sodium",13412-64-1,13412641,"DICLOXACILLIN SODIUM MONOHYDRATE","Dicloxacillin sodium hydrate","Dicloxacillin sodium salt hydrate",Diclocil,"Dicloxacillin sodium salt monohydrate",Dynap
en,Pathocil,Dycill,"Sodium dicloxacillin monohydrate",BR,T5006,T1001,S4111,Prestw-450,"Flucloxacillin sodium","Dicloxacillin Sodium"}

> <pdid>
PD002381

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{23675786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9110    8.2478    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4124    1.8725    0.0000 O   0  0
    7.7117    2.6221    0.0000 P   0  0
    7.7117    4.1221    0.0000 O   0  0
    7.7117    1.1221    0.0000 O   0  0
    9.0109    1.8725    0.0000 O   0  0
   11.5124    1.8725    0.0000 O   0  0
   12.8116    2.6221    0.0000 P   0  0
   12.8116    4.1221    0.0000 O   0  0
   12.8116    1.1221    0.0000 O   0  0
   14.1109    1.8725    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19  3  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17411

> <plate>
PLATE 003

> <well>
L15

> <supplier_cmpd_name>
Primaquine diphosphate

> <ctcr_id>
2429

> <supplier_cmpd_id>
T0850

> <smiles>
COc1cc(NC(C)CCCN)c2ncccc2c1.O[P](O)(O)=O.O[P](O)(O)=O

> <pd_targets>
{MAOA,MAOB,ABCB11,SHMT2,GROES,GROL,SENP8,NQO2,TST,THRB,KDM4E,CASP1,"REVERSE TRANSCRIPTASE",RAD52,CASP8,DNAB,RECA,CASP6,SLC6A4,CRT,CYP1A2,CASP7,KRT7,CYP2C19,HIF1A,CYP2D6,CYP3A4,LMNA,ALD,ALDH1A1,TP53}

> <pathway_gtopdb>
{Enzyme,Transporter,"Unclassified protein","Transcription factor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Primary active transporter",Transferase,Protease,"Nuclear receptor",Era
ser,"Electrochemical transporter","Cytochrome P450","ATP-binding cassette","Cysteine protease","Nuclear hormone receptor subfamily 1","Lysine demethylase","SLC superfamily of solute carriers","Cytochr
ome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3","ABCB subfamily","Cysteine protease CE clan","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cystei
ne protease CD clan","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease C48 
family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Catecholamine turnover","ATP-binding cassette transporter family","Peptidases and proteinases","Nuclear hormone receptors","Chromatin modifying enzymes","SLC superfami
ly of solute carriers","Cytochrome P450","ABCB subfamily","CE: Cysteine (C) Peptidases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","SLC6 neurotransm
itter transporter family","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family","C48: Ulp1 endopeptidase","C14: Caspase","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)","DNA Repair","Immune System","Neuronal System","Programmed Cell Death","Developmental Biology","Cellular responses to external st
imuli","Cell Cycle","Biological oxidations","Metabolism of lipids","Metabolism of vitamins and cofactors","Post-translational protein modification","Metabolism of amino acids and derivatives","RNA Pol
ymerase II Transcription","DNA Double-Strand Break Repair","Innate Immune System","Transmission across Chemical Synapses",Apoptosis,Keratinization,"Cellular responses to stress",Mitotic,"Cell Cycle Ch
eckpoints","Phase I - Functionalization of compounds","Metabolism of steroids","Metabolism of water-soluble vitamins and cofactors",Deubiquitination,"Sulfur amino acid metabolism",SUMOylation,"Generic
 Transcription Pathway","Homology Directed Repair","Toll-like Receptor Cascades","Neurotransmitter clearance","Intrinsic Pathway for Apoptosis","Formation of the cornified envelope","Cellular response
 to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","G1/S DNA Damage Checkpoints","Amine Oxidase reactions","Bile acid and bile salt metabolism","Metabolism of folate an
d pterines","UCH proteinases","Degradation of cysteine and homocysteine","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or
 Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Apoptotic factor-mediated response",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkp
oint","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of bile acids and bile salts","Sulfide oxidation to sulfate","SUMOylation of intracellular receptors","TP53 
Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","MyD88-independent TLR4 cascade",Xenobiotics,"Cytochrome c-mediated apoptotic response","Biosynthesis of maresi
ns","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","TP53 Regulates Transcription of Caspase Activators and Caspases","
TRIF(TICAM1)-mediated TLR4 signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","CYP2E1 reactions","Biosynthesis 
of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","TRIF-mediated programmed cell death","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiqu
itin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"primaquine diphosphate",63-45-6,63456,"PRIMAQUINE PHOSPHATE","Primaquine bisphosphate","Primaquine (Diphosphate)","1,4-Pentanediamine, N4-(6-methoxy-8-quinolinyl)-, phosphate (1:2)","1,4Pentanediami
ne, N4(6methoxy8quinolinyl), phosphate (1:2)","Primaquine phosphate;Primaquine bisphosphate",N4-(6,N4(6,T0850,1500500,Prestw-476,"Primaquine diphosphate","PRIMAQUINE DIPHOSPHATE"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{6135,43834506}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17412

> <plate>
PLATE 003

> <well>
L16

> <supplier_cmpd_name>
Cinnamic acid

> <ctcr_id>
1914

> <supplier_cmpd_id>
T2740

> <smiles>
OC(=O)\C=C\c1ccccc1

> <pd_targets>
{FABH,HCAR2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,TNKS,TNKS2,PMVK}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Eraser,Transferase,"Small molecule receptor (family A GPCR)","Histone deacetylase","Carboxylic acid receptor","
HDAC class I","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Lanosterol biosynthesis pathway","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CINNAMIC ACID","TRANS-CINNAMIC ACID","TRANSCINNAMIC ACID",140-10-3,140103,"(E)-Cinnamic acid","(E)Cinnamic acid",621-82-9,621829,"trans-3-Phenylacrylic acid","trans3Phenylacrylic acid","E-Cinnamic A
cid","ECinnamic Acid","(E)-3-phenylprop-2-enoic acid","(E)3phenylprop2enoic acid",Zimtsaeure,"(2E)-3-phenylprop-2-enoic acid","(2E)3phenylprop2enoic acid","3-Phenylacrylic acid","3Phenylacrylic acid",
trans-Cinnamate,transCinnamate,t,T2740,10101015,"Cinnamic acid"}

> <pdid>
PD002063

> <targets>
{}

> <classes>
{"fragrance & flavoring agent"}

> <pubchem_cids>
{444539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
   12.7933   -1.1283    0.0000 O   0  0
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 N   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6933    0.7467    0.0000 C   0  0
    7.6933   -0.7533    0.0000 C   0  0
    6.3940   -1.5029    0.0000 O   0  0
    8.9933   -1.5033    0.0000 C   0  0
    8.9933   -3.0033    0.0000 O   0  0
   10.2926   -0.7537    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  2  0
 20  5  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17413

> <plate>
PLATE 003

> <well>
L17

> <supplier_cmpd_name>
Ethacridine lactate monohydrate

> <ctcr_id>
4627

> <supplier_cmpd_id>
T1440

> <smiles>
O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1.CC(O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s4196,6284AF,ANW-43669,ANW43669,6402-23-9,6402239,"Ethacridine lactate monohydrate","Ethacridine lactate hydrate","Rivanol monohydrate",Ethodin,"Ethacridine (lactate monohydrate)","Acrinol Monohydrat
e","Ethacridine lactate salt",7-Ethoxyacridine-3,7Ethoxyacridine3,"9-diamine 2-hydro","9diamine 2hydro",T1440,S4196}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{43833351,165457,88344826}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 90 90  0  0  0  0            999 V2000
  -24.9087    6.1649    0.0000 C   0  0
  -23.5000    6.6799    0.0000 C   0  0
  -22.3482    5.7176    0.0000 C   0  0
  -22.6061    4.2400    0.0000 C   0  0
  -20.9387    6.2330    0.0000 C   0  0
  -19.7870    5.2707    0.0000 C   0  0
  -18.3774    5.7861    0.0000 C   0  0
  -17.2257    4.8237    0.0000 C   0  0
  -15.8161    5.3391    0.0000 C   0  0
  -15.5583    6.8168    0.0000 O   0  0
  -14.6644    4.3768    0.0000 N   0  0
  -13.2549    4.8922    0.0000 C   0  0
  -12.9999    6.3712    0.0000 C   0  0
  -14.1527    7.3322    0.0000 C   0  0
  -13.8979    8.8104    0.0000 N   0  0
  -12.1031    3.9299    0.0000 C   0  0
  -12.3610    2.4522    0.0000 O   0  0
  -10.6936    4.4452    0.0000 N   0  0
   -9.5419    3.4829    0.0000 C   0  0
   -9.8029    2.0050    0.0000 C   0  0
   -8.6538    1.0408    0.0000 C   0  0
  -11.2123    1.4914    0.0000 O   0  0
   -8.1323    3.9983    0.0000 C   0  0
   -7.8744    5.4760    0.0000 O   0  0
   -6.9806    3.0360    0.0000 N   0  0
   -5.5710    3.5513    0.0000 C   0  0
   -5.3161    5.0304    0.0000 C   0  0
   -6.4688    5.9914    0.0000 C   0  0
   -6.2140    7.4696    0.0000 N   0  0
   -4.4193    2.5890    0.0000 C   0  0
   -4.6772    1.1114    0.0000 O   0  0
   -3.0097    3.1044    0.0000 N   0  0
   -1.8663    2.1490    0.0000 C   0  0
   -1.8346    0.1643    0.0000 C   0  0
   -2.7988   -0.9847    0.0000 C   0  0
   -2.2850   -2.3949    0.0000 N   0  0
   -0.8071   -2.6560    0.0000 C   0  0
    0.1571   -1.5069    0.0000 O   0  0
   -0.2933   -4.0661    0.0000 C   0  0
    1.1846   -4.3272    0.0000 N   0  0
    1.6984   -5.7374    0.0000 C   0  0
    0.7342   -6.8865    0.0000 O   0  0
    3.1764   -5.9985    0.0000 C   0  0
    3.6925   -7.4078    0.0000 C   0  0
    5.1709   -7.6663    0.0000 C   0  0
    5.6869   -9.0748    0.0000 N   0  0
    4.1405   -4.8494    0.0000 N   0  0
    5.6185   -5.1105    0.0000 C   0  0
    6.1313   -6.5201    0.0000 O   0  0
    6.5827   -3.9614    0.0000 C   0  0
    8.0612   -4.2190    0.0000 C   0  0
    9.0243   -3.0679    0.0000 C   0  0
   10.5020   -3.3254    0.0000 N   0  0
    6.0689   -2.5513    0.0000 N   0  0
    7.0331   -1.4022    0.0000 C   0  0
    8.5103   -1.6625    0.0000 O   0  0
    6.5193    0.0079    0.0000 C   0  0
    5.2211    0.7610    0.0000 C   0  0
    3.9193    0.0141    0.0000 C   0  0
    2.6218    0.7667    0.0000 C   0  0
    3.9158   -1.4859    0.0000 C   0  0
    7.4835    1.1570    0.0000 N   0  0
    6.9697    2.5672    0.0000 C   0  0
    7.9339    3.7162    0.0000 O   0  0
    5.4918    2.8282    0.0000 C   0  0
    4.0132    2.5707    0.0000 C   0  0
    3.0501    3.7217    0.0000 C   0  0
    2.0819    2.5761    0.0000 C   0  0
    0.6056    2.8416    0.0000 C   0  0
    0.0974    4.2529    0.0000 C   0  0
    1.0656    5.3987    0.0000 C   0  0
    2.5419    5.1331    0.0000 C   0  0
    4.9780    4.2384    0.0000 N   0  0
    3.5001    4.4995    0.0000 C   0  0
    2.9873    5.9091    0.0000 O   0  0
    2.5359    3.3504    0.0000 C   0  0
    3.0463    1.9391    0.0000 C   0  0
    2.0799    0.7907    0.0000 C   0  0
    2.5900   -0.6199    0.0000 N   0  0
    1.0579    3.6115    0.0000 N   0  0
    0.0938    2.4625    0.0000 C   0  0
    0.8334    1.1575    0.0000 O   0  0
   -1.2557   -5.2178    0.0000 C   0  0
   -2.7333   -4.9599    0.0000 C   0  0
   -0.7406   -6.6266    0.0000 O   0  0
   16.8013   -1.3675    0.0000 O   0  0
   16.8013   -2.8675    0.0000 S   0  0
   16.8013   -4.3675    0.0000 O   0  0
   15.5020   -3.6171    0.0000 O   0  0
   18.1005   -3.6171    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 67  1  0
 65 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 76 80  1  0
 80 81  1  0
 81 33  1  0
 81 82  2  0
 39 83  1  0
 83 84  1  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 87 90  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17414

> <plate>
PLATE 003

> <well>
L18

> <supplier_cmpd_name>
Polymyxin B sulfate

> <ctcr_id>
3717

> <supplier_cmpd_id>
T1100

> <smiles>
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O[S](O)(=O)=O

> <pd_targets>
{P2RX7,TLR4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Hydrolase,"P2X receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","Catalytic receptors","P2X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","Leishmania infection","Toll-like Receptor Cascades","Cell recruitment (pro-inflammatory response)","Toll Like Receptor 4 (TLR4) Ca
scade","Purinergic signaling in leishmaniasis infection","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial permeability inducer"}

> <synonyms>
{"Polymyxin B sulfate","Polymyxin B sulphate",Aerosporin,1405-20-5,1405205,MFCD00131991,"Polymyxin B sulfate salt","Polymixin B sulfate salt",SR-05000002074,SR05000002074,"sufuric acid",KS-1428,KS1428
,NCGC00094763-01,NCGC0009476301,"Polymyxin B solution",SPECTRUM1500492,Polymy,T1100,1500492,"POLYMYXIN B SULFATE"}

> <pdid>
PD009723

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702105}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    5.7190   -5.7266    0.0000 C   0  0
    4.6611   -6.7899    0.0000 O   0  0
    7.1696   -6.1118    0.0000 N   0  0
    7.5606   -7.5546    0.0000 C   0  0
    8.8583   -8.3022    0.0000 C   0  0
   10.3583   -8.3008    0.0000 S   0  0
   11.1095   -9.5991    0.0000 C   0  0
   10.3607  -10.8988    0.0000 C   0  0
    8.8607  -10.9002    0.0000 C   0  0
    8.1095   -9.6019    0.0000 N   0  0
    6.8118   -8.8543    0.0000 C   0  0
    5.3633   -9.2439    0.0000 O   0  0
    8.1142  -12.2022    0.0000 C   0  0
    6.6142  -12.2062    0.0000 O   0  0
    8.8676  -13.5002    0.0000 O   0  0
    8.1211  -14.8022    0.0000 C   0  0
    6.6211  -14.8062    0.0000 C   0  0
    8.8746  -16.1002    0.0000 O   0  0
    8.1281  -17.4022    0.0000 C   0  0
    6.6281  -17.4062    0.0000 C   0  0
    8.8811  -18.6994    0.0000 O   0  0
   11.1150  -12.1964    0.0000 C   0  0
   12.6158  -12.1928    0.0000 O   0  0
   13.3701  -13.4903    0.0000 C   0  0
   12.6236  -14.7914    0.0000 N   0  0
   14.8701  -13.4868    0.0000 O   0  0
    3.8759   -3.8928    0.0000 C   0  0
    3.3536   -2.5003    0.0000 O   0  0
    1.8560   -2.5852    0.0000 C   0  0
    1.4739   -4.0357    0.0000 C   0  0
    2.7354   -4.8473    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17415

> <plate>
PLATE 003

> <well>
L19

> <supplier_cmpd_name>
Cepazine

> <ctcr_id>
2630

> <supplier_cmpd_id>
T1227

> <smiles>
CO\N=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OC(C)OC(C)=O)COC(N)=O)/c3occc3

> <pd_targets>
{ABCC4,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter",Protease,"ATP-binding cassette","Serine protease","ABCC subfamily","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Hemostasis,"Platelet activation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"cefuroxime axetil",64544-07-6,64544076,C20H22N4O10S,HMS2093A20,Pharmakon1600-01504175,Pharmakon160001504175,NSC758677,CCG-213274,CCG213274,NSC-758677,AS-14135,AS14135,K039,AB00053386_02,AB0005338602
,AB00053386-02,"AB00053386 02",SR-05000001889,SR05000001889,SR-05000001889-1,SR050000018891,BRD-A36322567-001-01-6,BRDA36322567001016,T1227,1504175,Cepazine,"CEFUROXIME AXETIL"}

> <pdid>
PD001246

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{13371699}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1966    1.5103    0.0000 C   0  0
    5.1945    3.0103    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    2.6015    1.5060    0.0000 O   0  0
    1.2961    3.7523    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 O   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8861    0.7409    0.0000 O   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -7.7884    1.4639    0.0000 N   0  0
   -2.5724   -1.5031    0.0000 C   0  0
   -1.2772   -0.7464    0.0000 C   0  0
   -2.5641   -3.0031    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 O   0  0
    1.2918    5.2523    0.0000 O   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.1730    4.4829    0.0000 C   0  0
    3.8503    6.7592    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26  8  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17416

> <plate>
PLATE 003

> <well>
L20

> <supplier_cmpd_name>
Gentamycin sulfate

> <ctcr_id>
11014

> <supplier_cmpd_id>
T1326

> <smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{25876-11-3,25876113,CHEMBL117044,STL483172,FT-0668967,FT0668967,T1326,"Gentamycin sulfate"}

> <pdid>
PD013973

> <targets>
{"DNase I",DHFR,"16S ribosome","30S ribosome"}

> <classes>
{Metabolism,Microbiology&Virology}

> <pubchem_cids>
{588785}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    0.3296   -1.9396    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6449    3.9681    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.3296   -1.9396    0.0000 O   0  0
   -2.2393   -0.8534    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    2.9538    2.3210    0.0000 O   0  0
    3.7527   -0.1510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  5  1  0
  8  9  2  0
  6 10  1  0
 10  2  1  0
 10 11  2  0
 10 12  2  0
  4 13  1  1
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17417

> <plate>
PLATE 003

> <well>
L21

> <supplier_cmpd_name>
Sulbactam

> <ctcr_id>
2348

> <supplier_cmpd_id>
T1631

> <smiles>
CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=O)=O)C(O)=O

> <pd_targets>
{BLAUOE-1,BLA,AMPC,BLASCO-1,BCL1,ADC-14,BLAY,ADC-16,BLAGES-13,SHV-11,BLA(BEL1),BLAZ,ADC-18,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"beta lactamase inhibitor"}

> <synonyms>
{RESTW134,SULBACTAM,68373-14-8,68373148,"sulbactam acid",Betamaze,"Penicillanic Acid Sulfone",Sulbactamum,"penicillanic acid 1,1-dioxide","penicillanic acid 1,1dioxide",UNII-S4TF6I2330,UNIIS4TF6I2330,
"CP 45899",MFCD00867005,CHEMBL403,CP-45899,CP45899,"CP-45,899","CP45,899",CHEBI:9321,S4TF6I2330,"Sulbactam;Penicillanic acid su",T1631,S1958,Prestw-1345,Sulbactam,"Sulbactam sodium"}

> <pdid>
PD001675

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{130313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 38  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 O   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  -15.5875   -1.5348    0.0000 C   0  0
  -16.8904   -0.7916    0.0000 N   0  0
  -15.5802   -3.0348    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3990   -1.8928    0.0000 O   0  0
    7.6982   -1.1432    0.0000 C   0  0
    8.9982   -1.8932    0.0000 C   0  0
   10.2982   -1.1432    0.0000 S   0  0
   10.2982    0.3568    0.0000 O   0  0
   11.5975   -1.8928    0.0000 O   0  0
   11.5971   -0.3930    0.0000 O   0  0
   14.0989   -1.8928    0.0000 O   0  0
   15.3982   -1.1432    0.0000 C   0  0
   16.6982   -1.8932    0.0000 C   0  0
   17.9982   -1.1432    0.0000 S   0  0
   17.9982    0.3568    0.0000 O   0  0
   19.2975   -1.8928    0.0000 O   0  0
   19.2971   -0.3930    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17418

> <plate>
PLATE 003

> <well>
L22

> <supplier_cmpd_name>
Pentamidine isethionate

> <ctcr_id>
1074

> <supplier_cmpd_id>
T1654

> <smiles>
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCC[S](O)(=O)=O.OCC[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PENTAMIDINE ISETHIONATE",140-64-7,140647,"Pentamidine isethionate salt","Pentamidine diisethionate","Pentamidine isetionate",Pentacarinat,Nebupent,"Pentamidine (isethionate)",UNII-V2P3K60DA2,UNIIV2P
3K60DA2,"Pentaminide isetionate","Pentamidine isothi",T1654,Prestw-553,"Pentamidine isethionate"}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Fungal,Parasite,Phosphatase}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{8813}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  0
   -6.5009    3.7477    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17419

> <plate>
PLATE 003

> <well>
M3

> <supplier_cmpd_name>
Naproxen

> <ctcr_id>
4878

> <supplier_cmpd_id>
T1582

> <smiles>
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O

> <pd_targets>
{MAPT,LMNA,TSHR,LEF,PTGS2,PTGS1,PTGDS,AKR1C2,CYP1A2,ALOX5,AKR1C3,LIPE,SLC22A6,AMPC,RAB7A,CDC42,RAB2A,RAC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein","Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor",Protease,Oxidoreductase,Isomerase,"Cytochrome P450",Hydrolase,"Electroch
emical transporter","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Metallo protease MAE clan","Cytochrom
e P450 family 1A","SLC22 family of organic cation and anion transporters","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450",Hydrolases,"SLC superfamily of solute carriers","Glycoprotein hormone receptors",Cyclooxygenase,"P
rostaglandin synthases","CYP1 family",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Disease,Metabolism,"Transport of small molecules","Transmission across Chemical Synapses",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","S
LC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Fatty acid metabolism","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Transport of bile salts and organic acids","
metal ions and amine compounds","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and function of anthrax toxins
","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Triglyceride catabolism","Organic cation/anion/z
witterion transport","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostagl
andins (PG) and Thromboxanes (TX)","Synthesis of bile acids and bile salts",Xenobiotics,"Organic anion transport","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B 
mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of 
DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Developmental Biology","Nervous system development","Infection with Mycobacterium tuberculosis","Axon guidance","
Response of Mtb to phagocytosis","Parasite infection","Mitotic Prophase","Semaphorin interactions","Suppression of phagosomal maturation","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stac
k Reorganization","Sema4D in semaphorin signaling","Prevention of phagosomal-lysosomal fusion","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NAPROXEN,22204-53-1,22204531,(S)-Naproxen,(S)Naproxen,(+)-Naproxen,(+)Naproxen,Naprosyn,Equiproxen,Naproxene,Aleve,(S)-(+)-Naproxen,(S)(+)Naproxen,"(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid","(S
)(+)2(6Methoxy2naphthyl)propionic acid",Laraflex,"(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid","(S)2(6methoxynaphthalen2yl)propanoic acid",d-Naproxen,dNaproxen,Naproxenum,Calosen,Naprosy,T1582,T085
5,1500425,Naproxen,(R)-Naproxen,NAPROXEN(+)}

> <pdid>
PD001844

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{156391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  2  0
 10  2  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17420

> <plate>
PLATE 003

> <well>
M4

> <supplier_cmpd_name>
Hydroxytoluic acid

> <ctcr_id>
5946

> <supplier_cmpd_id>
T1423

> <smiles>
Cc1cccc(C(O)=O)c1O

> <pd_targets>
{HSD17B10,ALDH1A1,KDM4E,HPGD,FFP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis o
f specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"3Methylsalicylic acid",83-40-9,83409,"2-Hydroxy-3-methylbenzoic acid","2Hydroxy3methylbenzoic acid","Hydroxytoluic acid","O-CRESOTIC ACID","OCRESOTIC ACID","2,3-Cresotic acid","2,3Cresotic acid","o-
Cresotinic acid","oCresotinic acid","2-Hydroxy-m-toluic acid","2Hydroxymtoluic acid","Benzoic acid, 2-hydroxy-3-methyl-","Benzoic acid, 2hydroxy3methyl","Cresotic acid",o-Homosali,oHomosali,T1423,2120
64,"HYDROXYTOLUIC ACID"}

> <pdid>
PD002116

> <targets>
{}

> <classes>
{antiseptic,analgesic}

> <pubchem_cids>
{6738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    4.5110   -9.9571    0.0000 C   0  0
    4.2083   -8.4880    0.0000 C   0  0
    2.7845   -8.0160    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.5408   -5.3899    0.0000 N   0  0
    6.8439   -3.9208    0.0000 C   0  0
    7.5445   -6.5046    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    9.7454   -5.0311    0.0000 C   0  0
   11.2447   -4.9870    0.0000 C   0  0
   12.0326   -6.2635    0.0000 C   0  0
   11.3211   -7.5840    0.0000 C   0  0
    9.8217   -7.6281    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.4046   -9.1739    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27  4  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17421

> <plate>
PLATE 003

> <well>
M5

> <supplier_cmpd_name>
Famprofazone

> <ctcr_id>
6746

> <supplier_cmpd_id>
T0057

> <smiles>
CC(C)C1=C(CN(C)C(C)Cc2ccccc2)N(C)N(c3ccccc3)C1=O

> <pd_targets>
{LMNA,CYP2D6,AMPC,CYP2C9,TSHR,NR1I2,CYP3A4,CYP2C19,IMPA1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Transcription factor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 2","Peptide rece
ptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfam
ily 1 group I","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Inositol phosphate turnover","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","1
I. Vitamin D receptor-like receptors","CYP3 family","Inositol monophosphatase"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Metabolism of proteins",Mitotic,"Biological oxidations","Infectious disease","Post-translational protein modification","Metabolism of lipids","Inositol phosphate meta
bolism","M Phase","Phase I - Functionalization of compounds","Leishmania infection",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytoso
l","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SP
Ms","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Biosynthesis of maresins","Nuclear Envelope (NE) Reass
embly","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{22881-35-2,22881352,Famprofazon,Famprofazonum,C24H31N3O,DSSTox_CID_25435,DSSToxCID25435,DSSTox-CID-25435,"DSSTox CID 25435",DSSTox_RID_80877,DSSToxRID80877,DSSTox-RID-80877,"DSSTox RID 80877",DSSTox_
GSID_45435,DSSToxGSID45435,DSSTox-GSID-45435,"DSSTox GSID 45435",Famprofazona,Geodowin,"Famprofazone (INN:BAN)","Famprofazonum (INN-Latin)","Famprofazonum (INNLatin)","Famprofazona (INN-Spanish)","Fam
profazona (INNSpanish)",SR-01000838884,SR01000838884,"EINECS 245",T0057,Prestw-703,Famprofazone}

> <pdid>
PD000283

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.1143    4.0030    0.0000 N   0  0
   -0.5042    5.3733    0.0000 C   0  0
   -1.1145    6.7423    0.0000 C   0  0
   -0.2328    7.9559    0.0000 C   0  0
    1.2590    7.7991    0.0000 C   0  0
    1.8691    6.4288    0.0000 C   0  0
    0.9876    5.2165    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  1  0
 15  3  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17422

> <plate>
PLATE 003

> <well>
M6

> <supplier_cmpd_name>
Rutaecarpine

> <ctcr_id>
3237

> <supplier_cmpd_id>
T2972

> <smiles>
O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15

> <pd_targets>
{SMN1,PTGS2,TSHR,ALDH1A1,THPO,TP53,POLB,KDM4E,RAB9A,CYP3A4,PTGS1,HIF1A,PMP22,CYP1A1,CYP1B1,NR1H2,RORC,PKM,NPC1,BLM,CYP1A2,HSD17B10,LMNA,CHRM1,DAF-12,AMPC,MMP9,MTOR,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Transporter,"Other nuclear protein","Ion channel",Reader,Oxidoreductase,"Family A G protein-coupled rec
eptor",Protease,Eraser,Hydrolase,"Cytochrome P450","Nuclear receptor",Kinase,"Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cysteine protease"
,"Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Transi
ent receptor potential channel","Tudor domain","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 
family 1B","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Metallo protease MAM clan","Atypical protein kinase group","Cysteine prot
ease C1A family","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group F member 3","Acet
ylcholine receptor","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinase
s","SLC superfamily of solute carriers","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases
","CYP3 family","CYP1 family","1H. Liver X receptor-like receptors","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","Acetylcholine receptors (muscarinic)","MA: Metallo (M
) Peptidases",Atypical,"Transient Receptor Potential channels","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,Hemostasis,"Cell Cycle","DNA Repair","Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Metabolism of proteins","Gene expre
ssion (Transcription)","Transport of small molecules","Metabolism of non-coding RNA","Metabolism of lipids","Infectious disease","Biological oxidations","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Base Excision Repair","Signaling by Rho GTPases","Cellular responses to stress","Nervous system development","Post-translational protein modification","RNA Polymerase II T
ranscription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Mitotic,"Signaling by 
GPCR","Ion channel transport","snRNP Assembly","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Functionalization of compounds","Platelet Aggregation (Plug
 Formation)","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Rho GTPase cycle","Fatty acid metabolism","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination",SUMOylation,"Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","M Phase","GPCR 
ligand binding","Axon guidance","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RHOBTB GTPase Cycle","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3",Glycolysis,"LDL clearance","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","EPH-Ephrin signaling","Transcriptional Regulation by 
TP53","TRP channels","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision 
Repair","RHOBTB3 ATPase cycle","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Endogenous sterols","SUMOylation of intracellular receptors","RUNX3 Regu
lates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding receptors","EPH-ephrin mediated repulsion of cells","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hy
droxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin liga
se COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Rutaecarpine,Rutecarpine,84-26-4,84264,Rutacarpine,Rhetine,Rutaecarpin,C18H13N3O,UNII-8XZV289PRY,UNII8XZV289PRY,"8,13-dihydroindolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one","8,13dihydroindolo(2',
3':3,4)pyrido(2,1b)quinazolin5(7H)one",8XZV289PRY,"Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-","Indolo(2',3':3,4)pyrido(2,1b)quinazolin5(7H)one, 8,13dihydro",CHEMBL8,T2972,S2349
}

> <pdid>
PD000472

> <targets>
{Others,COX}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{65752}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    6.4575    4.6122    0.0000 C   0  0
    7.9562    4.5486    0.0000 C   0  0  1  0  0  0
    5.7948    5.4378    0.0000 C   0  0
    4.0518    2.1616    0.0000 C   0  0  1  0  0  0
    3.0565    2.2591    0.0000 O   0  0
    4.9352    3.1028    0.0000 O   0  0
    6.1312    3.6329    0.0000 C   0  0  1  0  0  0
    7.0481    4.2623    0.0000 O   0  0
    5.9172    3.0960    0.0000 C   0  0  2  0  0  0
    4.4493    3.4069    0.0000 C   0  0
    3.9822    4.8332    0.0000 O   0  0
    2.5137    5.1427    0.0000 C   0  0
    1.5122    4.0260    0.0000 O   0  0
    2.0466    6.5690    0.0000 C   0  0
    3.0453    7.6882    0.0000 C   0  0
    2.5756    9.1127    0.0000 C   0  0
    1.1070    9.4182    0.0000 C   0  0
    0.1082    8.2991    0.0000 C   0  0
    0.5779    6.8746    0.0000 C   0  0
    4.6263    2.1923    0.0000 C   0  0  1  0  0  0
    5.9080    4.0554    0.0000 C   0  0
    7.0657    3.6021    0.0000 C   0  0  2  0  0  0
    6.8174    5.0883    0.0000 O   0  0
    7.9655    6.0549    0.0000 C   0  0  2  0  0  0
    9.3712    5.5309    0.0000 O   0  0
   10.5275    6.4864    0.0000 C   0  0  2  0  0  0
   11.9328    5.9597    0.0000 C   0  0
   12.1801    4.4802    0.0000 O   0  0
   10.2781    7.9655    0.0000 C   0  0  1  0  0  0
   11.0489    8.6026    0.0000 O   0  0
    8.8724    8.4891    0.0000 C   0  0  2  0  0  0
    8.6230    9.9682    0.0000 O   0  0
    7.7162    7.5336    0.0000 C   0  0  1  0  0  0
    6.3105    8.0571    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20  4  1  0
 20 21  1  1
 21 22  1  0
 22  2  1  0
 22  9  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 24  1  0
 33 34  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17423

> <plate>
PLATE 003

> <well>
M7

> <supplier_cmpd_name>
Paeoniflorin

> <ctcr_id>
7213

> <supplier_cmpd_id>
T2230

> <smiles>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]4(COC(=O)c5ccccc5)[C@H]3C[C@]24O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{Paeoniflorin,Peoniflorin,23180-57-6,23180576,"Paeonia moutan","Paeony root","NSC 178886",UNII-21AIQ4EV64,UNII21AIQ4EV64,21AIQ4EV64,C23H28O11,paeoniflorine,paeoniflorin;,Peoniflorin;,"CCRIS 6494",MFCD
00869331,NSC178886,"EINECS 245-476-2","EINECS 2454762",SCHEMBL549033,CHEBI:7889,CHEM,S2410}

> <pdid>
PD011962

> <targets>
{Others,Autophagy,HSP}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{442534}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17424

> <plate>
PLATE 003

> <well>
M8

> <supplier_cmpd_name>
Mesalamine

> <ctcr_id>
16153

> <supplier_cmpd_id>
T0646

> <smiles>
Nc1ccc(O)c(c1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mesalamine,5-ASA,Mesalazine,HY-15027,"5-Aminosalicylic Acid","5-Aminosalicylic Acid"}

> <pdid>
PD000235

> <targets>
{Endogenous Metabolite,NF-ºB,PAK,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  0
   -6.5009    3.7477    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17425

> <plate>
PLATE 003

> <well>
M9

> <supplier_cmpd_name>
(R)-Naproxen

> <ctcr_id>
4878

> <supplier_cmpd_id>
T0855

> <smiles>
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O

> <pd_targets>
{MAPT,LMNA,TSHR,LEF,PTGS2,PTGS1,PTGDS,AKR1C2,CYP1A2,ALOX5,AKR1C3,LIPE,SLC22A6,AMPC,RAB7A,CDC42,RAB2A,RAC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein","Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor",Protease,Oxidoreductase,Isomerase,"Cytochrome P450",Hydrolase,"Electroch
emical transporter","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Metallo protease MAE clan","Cytochrom
e P450 family 1A","SLC22 family of organic cation and anion transporters","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450",Hydrolases,"SLC superfamily of solute carriers","Glycoprotein hormone receptors",Cyclooxygenase,"P
rostaglandin synthases","CYP1 family",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Disease,Metabolism,"Transport of small molecules","Transmission across Chemical Synapses",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","S
LC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Fatty acid metabolism","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Transport of bile salts and organic acids","
metal ions and amine compounds","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and function of anthrax toxins
","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Triglyceride catabolism","Organic cation/anion/z
witterion transport","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostagl
andins (PG) and Thromboxanes (TX)","Synthesis of bile acids and bile salts",Xenobiotics,"Organic anion transport","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B 
mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of 
DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Developmental Biology","Nervous system development","Infection with Mycobacterium tuberculosis","Axon guidance","
Response of Mtb to phagocytosis","Parasite infection","Mitotic Prophase","Semaphorin interactions","Suppression of phagosomal maturation","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stac
k Reorganization","Sema4D in semaphorin signaling","Prevention of phagosomal-lysosomal fusion","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NAPROXEN,22204-53-1,22204531,(S)-Naproxen,(S)Naproxen,(+)-Naproxen,(+)Naproxen,Naprosyn,Equiproxen,Naproxene,Aleve,(S)-(+)-Naproxen,(S)(+)Naproxen,"(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid","(S
)(+)2(6Methoxy2naphthyl)propionic acid",Laraflex,"(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid","(S)2(6methoxynaphthalen2yl)propanoic acid",d-Naproxen,dNaproxen,Naproxenum,Calosen,Naprosy,T1582,T085
5,1500425,Naproxen,(R)-Naproxen,NAPROXEN(+)}

> <pdid>
PD001844

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{156391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    7.8029   -2.9887    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 Cl  0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5953   -1.4949    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17426

> <plate>
PLATE 003

> <well>
M10

> <supplier_cmpd_name>
Aceclofenac

> <ctcr_id>
2312

> <supplier_cmpd_id>
T1421

> <smiles>
OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
{CYP2C9,MAPK1,KMT2A,TTR,USP2,AKR1B1,LMNA,PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other nuclear protein","Cytochrome P450",Kinase,Reader,Protease,Oxidoreductase,"Cytochrome P450 family 2","Protein Kinase",Bromodomain,"Cysteine prot
ease","Cytochrome P450 family 2C","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Cysteine protease C19 family","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes",Transthyretin,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Eicosanoid turnover","CYP2
 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Peptidases",Cyclooxygenase,"Mitogen-activated protein 
kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Signaling by GPCR","M
etabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","GPCR downstream signalling","Metabolism of steroids","M Phase","B
iosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RU
NX1","G alpha (i) signalling events","Transcriptional Regulation by TP53","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabol
ism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Visual phototransduction","Regulation of TP53 Act
ivity","Pregnenolone biosynthesis","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","CYP2E1 reactions","MAP kinase activation","The canonical r
etinoid cycle in rods (twilight vision)","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 D
egradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{RESTW17,Aceclofenac,89796-99-6,89796996,Aceclofenaco,Aceclofenacum,"Aceclofenac betadex",UNII-RPK779R03H,UNIIRPK779R03H,C16H13Cl2NO4,"2-(2-(2-(2,6-dichloroanilino)phenyl)acetyl)oxyacetic acid","2(2(2
(2,6dichloroanilino)phenyl)acetyl)oxyacetic acid",CHEBI:31159,Preservex,RPK779R03H,2-(2-(2-((2,2(2(2((2,6-dichlorophenyl)amino)phenyl)acetoxy,6dichlorophenyl)amino)phenyl)acetoxy,T1421,Prestw-175}

> <pdid>
PD001298

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17427

> <plate>
PLATE 003

> <well>
M11

> <supplier_cmpd_name>
Bufexamac

> <ctcr_id>
6276

> <supplier_cmpd_id>
T0867

> <smiles>
CCCCOc1ccc(CC(=O)NO)cc1

> <pd_targets>
{HIF1A,KDM4E,FTL,HDAC6,CYP1A2,CYP2D6,HDAC10,ALOX5,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Unclassified protein",Eraser,Protease,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Metallo protease","Histone deacetylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2","Jumonji domain-containing","Metallo protease MAE clan","HDAC class IIb","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Metallo protease M1 family",
"Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","1.14.11.- Histone demethylases","3.5.1.- Histone deacetylases (HDACs)","CYP1 family","CYP2 family: drug metabolising sub
set",Lipoxygenases,Cyclooxygenase}

> <pathway_reactome>
{"Cellular responses to external stimuli","Vesicle-mediated transport","Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to stress","Membrane Trafficking","RNA Polymerase II Tra
nscription","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cellular response to hypoxia","trans-Golgi Network Vesicl
e Budding","Generic Transcription Pathway","Phase I - Functionalization of compounds","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism
","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX2","Cytochrome P450 - arranged by substrate type",
"Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","RUNX2 regulates bone development",Xenobiotics,"Constitutive Signaling by NOTCH1
 HD+PEST Domain Mutants","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","RUNX2 regulates osteoblast differentiation","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{HDAC10,HDAC6}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{bufexamac,2438-72-4,2438724,"Bufexamic acid",2-(4-Butoxyphenyl)-N-hydroxyacetamide,2(4Butoxyphenyl)Nhydroxyacetamide,Parfenac,Droxaryl,Feximac,Malipuran,Mofenar,Norfemac,Parfenal,4-Butoxy-N-hydroxybe
nzeneacetamide,4ButoxyNhydroxybenzeneacetamide,Bufexamaco,Bufexamacum,Flogicid,"p-Butoxyphenylacetohydroxamic acid","pButoxyphenylacetohydroxamic acid",Para,T0867,1502003,Prestw-243,Bufexamac,BUFEXAMA
C}

> <pdid>
PD001440

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{2466}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 O   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
  2 18  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17428

> <plate>
PLATE 003

> <well>
M12

> <supplier_cmpd_name>
Flurbiprofen Axetil

> <ctcr_id>
11341

> <supplier_cmpd_id>
T3500

> <smiles>
c1(c(cc(cc1)C(C(=O)OC(C)OC(=O)C)C)F)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{91503-79-6,91503796,"91503 79 6",Ropion,"1-Acetoxyethyl 2-(2-fluoro-(1,1'-biphenyl)-4-yl)propanoate","1Acetoxyethyl 2(2fluoro(1,1'biphenyl)4yl)propanoate","1 Acetoxyethyl 2 (2 fluoro (1,1' biphenyl) 
4 yl)propanoate","1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate","1acetyloxyethyl 2(3fluoro4phenylphenyl)propanoate","1 acetyloxyethyl 2 (3 fluoro 4 phenylphenyl)propanoate","FP 83",UNII-I0OU
31PUI5,UNIII0OU31PUI5,"UNII I0OU31PUI5",I0OU31PUI5,Ropiopn,Lipfen,FP-83,FP83,"LFP 83;Ropiopn;LFP",T3500,"Flurbiprofen Axetil"}

> <pdid>
PD013804

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3395}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.1885    3.7539    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.6588    2.9478    0.0000 O   0  0
    5.1253    4.3743    0.0000 C   0  0
    6.5929    4.6844    0.0000 C   0  0
    9.0937   -0.6597    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 11 19  1  0
 19  7  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17429

> <plate>
PLATE 003

> <well>
M13

> <supplier_cmpd_name>
Tinoridine hydrochloride

> <ctcr_id>
11282

> <supplier_cmpd_id>
T4313

> <smiles>
O=C(C1=C(N)SC2=C1CCN(CC3=CC=CC=C3)C2)OCC.Cl

> <pd_targets>
{FFP,MAPT,ALD,LMNA,KMT2A,MEN1,ADORA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transferase,Protease,Reader,"Family A G protein-coupled receptor","Cysteine protease",Bromodomain,"
Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Nucleotide-like receptor (family A GPCR)","Cysteine protease C1A family","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction","Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","G
PCR ligand binding","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Mitotic Anaph
ase","Nucleotide-like (purinergic) receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"tinoridine hydrochloride","Tinoridine HCl",25913-34-2,25913342,"Y-3642 hydrochloride","Y3642 hydrochloride",Nonflamin,UNII-05IIB89IVA,UNII05IIB89IVA,05IIB89IVA,"25913-34-2 (HCl)","25913342 (HCl)","T
inoridine hydrochloride (JAN)",24237-55-6,24237556,Dimaten,"EINECS 247-342-9","EINECS 2473429",Tropisetron/,"EINECS 24",T4313,"Tinoridine hydrochloride"}

> <pdid>
PD014116

> <targets>
{COX,Glutathione Peroxidase}

> <classes>
{Neuroscience,Metabolic Enzyme/Protease}

> <pubchem_cids>
{134896}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17430

> <plate>
PLATE 003

> <well>
M14

> <supplier_cmpd_name>
Anovigam

> <ctcr_id>
10945

> <supplier_cmpd_id>
T0058

> <smiles>
CCOc1ccccc1C(=O)N

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{2-ETHOXYBENZAMIDE,2ETHOXYBENZAMIDE,ethenzamide,938-73-8,938738,o-Ethoxybenzamide,oEthoxybenzamide,"Benzamide, 2-ethoxy-","Benzamide, 2ethoxy",Ethbenzamide,Etenzamide,Ethenzamid,Anovigam,Lucamide,Etam
ide,Ethosalicyl,Etosalicil,Etosalicyl,Katagrippe,Pirosolvina,Protopyrin,Trancalgyl,Etocil,Eusal,Benzamide,o,T0058}

> <pdid>
PD001114

> <targets>
{COX,Others}

> <classes>
{Immunology/Inflammation,Neuroscience,Others}

> <pubchem_cids>
{3282}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  3
 19 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17431

> <plate>
PLATE 003

> <well>
M15

> <supplier_cmpd_name>
Nonoxynol

> <ctcr_id>
11329

> <supplier_cmpd_id>
T0824

> <smiles>
CCCCCCCCCC1=CC=C(OCCO)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-(4-nonylphenoxy)ethanol,2(4nonylphenoxy)ethanol,Nonoxinol,2-(p-Nonylphenoxy)ethanol,2(pNonylphenoxy)ethanol,Nonoxynols,104-35-8,104358,NONOXYNOL,"Nonoxynol 10","Ethanol, 2-(4-nonylphenoxy)-","Ethan
ol, 2(4nonylphenoxy)","4-Nonyl Phenol Monoethoxylate","4Nonyl Phenol Monoethoxylate",NP-9,NP9,"Nonoxynol 4 (USAN)","Nonoxynol 15 (USAN)","Nonoxynol 30 (USAN)",12708,T0824,Nonoxynol}

> <pdid>
PD055504

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{7700}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 12  0  0  0  0            999 V2000
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 N   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 N   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 N   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 N   0  0
   -0.8987    1.3205    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17432

> <plate>
PLATE 003

> <well>
M16

> <supplier_cmpd_name>
Hexamethylenetetramine

> <ctcr_id>
1722

> <supplier_cmpd_id>
T0405

> <smiles>
C1N2CN3CN1CN(C2)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{methenamine,Hexamethylenetetramine,100-97-0,100970,Hexamine,Urotropine,Aminoform,Urotropin,Hexamethylenamine,"Hexamethylene tetramine","1,3,5,7-Tetraazaadamantane","1,3,5,7Tetraazaadamantane",Methena
min,HMTA,Hexamethylenetetraamine,Formamine,Uritone,Aminoformaldehyde,Ammoniofor,T0405,1500394,Prestw-1282,METHENAMINE,Methenamine}

> <pdid>
PD001865

> <targets>
{}

> <classes>
{"antibacterial (urinary)"}

> <pubchem_cids>
{4101}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    8.3933   -6.3316    0.0000 C   0  0
    7.7844   -4.9607    0.0000 C   0  0
    6.2920   -4.8016    0.0000 C   0  0
    5.6828   -3.4300    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.3056   -4.4835    0.0000 C   0  0
    1.8132   -4.3248    0.0000 O   0  0
    0.9289   -5.5374    0.0000 C   0  0
    1.5369   -6.9087    0.0000 O   0  0
   -0.5636   -5.3788    0.0000 C   0  0
   -1.4479   -6.5914    0.0000 C   0  0
   -2.9403   -6.4328    0.0000 C   0  0
   -3.5484   -5.0615    0.0000 O   0  0
   -3.8242   -7.6447    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.9861   -3.6450    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19  5  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17433

> <plate>
PLATE 003

> <well>
M17

> <supplier_cmpd_name>
Suxibuzone

> <ctcr_id>
3964

> <supplier_cmpd_id>
T0319

> <smiles>
CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{suxibuzone,27470-51-5,27470515,Calibene,Suxibuzona,Suxibuzonum,Solurol,Flogos,"4-Hydroxymethylbutazolidine hemisuccinate","4Hydroxymethylbutazolidine hemisuccinate",AE-17,AE17,UNII-86TDZ5WP2B,UNII86T
DZ5WP2B,CHEBI:32173,86TDZ5WP2B,NCGC00016799-01,NCGC0001679901,Aflogan,Flamilon,Alfide,CAS-27470-51-5,CAS27470515,DSSTox_CID_1296,DSSToxCID1296,DSSTox-CID-1296,"DSSTox CID 1296",DSSTox_RID_7606,DSSToxR
ID7606,DSSTox-RID-7606,"DSSTox RID 7606",T0319,Prestw-658,Suxibuzone}

> <pdid>
PD013345

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9986    0.0000 C   0  0
   -2.6056    4.4986    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.5923   -1.5001    0.0000 Cl  0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -7.7816   -3.0185    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
  -11.6749   -3.7882    0.0000 O   0  0
  -10.3872   -1.5316    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
   -9.0996    0.7249    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17434

> <plate>
PLATE 003

> <well>
M18

> <supplier_cmpd_name>
Diclazuril

> <ctcr_id>
5367

> <supplier_cmpd_id>
T1172

> <smiles>
Clc1ccc(cc1)C(C#N)c2c(Cl)cc(cc2Cl)N3N=CC(=O)NC3=O

> <pd_targets>
{KMT2A,MEN1,NR1I2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor sub
family 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"antiinfective drug"}

> <synonyms>
{RESTW139,AC-32608,AC32608,AB0105674,CAS-101831-37-2,CAS101831372,D5457,FT-0603078,FT0603078,SW199606-2,SW1996062,D03794,DICLAZURIL,101831-37-2,101831372,Clinacox,"R64,433",NCGC00168785-01,NCGC0016878
501,Diclazurilo,Diclazurilum,Vecoxan,DCZL,"Diclazurilum (Latin)","Diclazurilo (Spanish)",SR-05000001484,SR05000001484,"Diclazuril (US",T1172,Prestw-1394,Diclazuril}

> <pdid>
PD001667

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{456389}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    5.0973    0.3740    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  5
   -6.5009    3.7477    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  2  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17435

> <plate>
PLATE 003

> <well>
M19

> <supplier_cmpd_name>
Naproxen sodium

> <ctcr_id>
6454

> <supplier_cmpd_id>
T1582L

> <smiles>
[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"naproxen sodium",26159-34-2,26159342,Anaprox,Naprelan,"Naproxen sodium salt","(-)-Naproxen sodium","()Naproxen sodium","Naproxen (sodium)",Naprium,Naprux,Proxen,Aleve,Apo-Napro-NA,ApoNaproNA,UNII-9T
N87S3A3C,UNII9TN87S3A3C,"sodium naproxen",BAYH6689,"sodium (S)-2-(6-methoxynaphthalen-2-yl)propano","sodium (S)2(6methoxynaphthalen2yl)propano",SAM001246874,CPD000058746}

> <pdid>

> <targets>
{Autophagy,COX}

> <classes>
{Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{23681059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 64  0  0  0  0            999 V2000
   -0.8087    1.9416    0.0000 C   0  0
    0.4914    1.1935    0.0000 C   0  0
    0.4945   -0.3074    0.0000 C   0  0
   -0.0186   -1.7169    0.0000 O   0  0
    0.9465   -2.8663    0.0000 C   0  0
    0.4335   -4.2758    0.0000 O   0  0
    2.4246   -2.6061    0.0000 C   0  0
    3.3897   -3.7555    0.0000 C   0  0
    2.8767   -5.1651    0.0000 O   0  0
    4.8678   -3.4954    0.0000 C   0  0
    5.3809   -2.0859    0.0000 C   0  0
    5.8329   -4.6448    0.0000 C   0  0
    4.5347   -5.3979    0.0000 O   0  0
    4.5368   -6.8987    0.0000 C   0  0
    5.8385   -7.6443    0.0000 O   0  0
    5.8437   -9.1443    0.0000 C   0  0
    7.1453   -9.8898    0.0000 C   0  0
    4.5472   -9.8988    0.0000 C   0  0
    4.5524  -11.3988    0.0000 O   0  0
    3.2456   -9.1533    0.0000 C   0  0
    3.2404   -7.6533    0.0000 C   0  0
    1.9388   -6.9078    0.0000 O   0  0
    1.9469   -9.9055    0.0000 N   0  0
    0.6463   -9.1581    0.0000 C   0  0
    1.9495  -11.4055    0.0000 C   0  0
    7.3110   -4.3847    0.0000 C   0  0
    8.2781   -5.5324    0.0000 C   0  0
    9.7558   -5.2697    0.0000 C   0  0
   10.7228   -6.4174    0.0000 N   0  0
   12.2001   -6.1570    0.0000 C   0  0
   13.1643   -7.3060    0.0000 C   0  0
   14.6415   -7.0455    0.0000 C   0  0
   12.6513   -8.7156    0.0000 C   0  0
   11.1741   -8.9761    0.0000 C   0  0
   10.6611  -10.3856    0.0000 C   0  0
   10.2099   -7.8270    0.0000 C   0  0
    7.8241   -2.9751    0.0000 C   0  0
    6.8590   -1.8257    0.0000 C   0  0
    5.3818   -2.0864    0.0000 C   0  0
    7.3720   -0.4162    0.0000 C   0  0
    8.8492   -0.1555    0.0000 O   0  0
    6.4069    0.7332    0.0000 C   0  0
    4.9288    0.4731    0.0000 C   0  0
    3.9637    1.6225    0.0000 C   0  0
    2.4856    1.3623    0.0000 C   0  0
    1.9726   -0.0472    0.0000 C   0  0
    1.4622   -1.4586    0.0000 C   0  0
   -0.0152   -1.7231    0.0000 O   0  0
   -0.9837   -0.5766    0.0000 C   0  0
   -0.9857    0.9234    0.0000 O   0  0
   -2.2857    1.6718    0.0000 C   0  0
   -2.2876    3.1718    0.0000 C   0  0
   -3.5837    0.9201    0.0000 C   0  0
   -4.8837    1.6684    0.0000 O   0  0
   -3.5818   -0.5799    0.0000 C   0  0
   -4.8791   -1.3346    0.0000 O   0  0
   -4.8750   -2.8346    0.0000 C   0  0
   -2.2818   -1.3282    0.0000 C   0  0
   -2.2769   -2.8291    0.0000 O   0  0
   -3.5729   -3.5842    0.0000 C   0  0
    4.4768    3.0320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 29  1  0
 26 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46  3  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 49  1  0
 58 59  1  0
 59 60  1  0
 44 61  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17436

> <plate>
PLATE 003

> <well>
M20

> <supplier_cmpd_name>
Tilmicosin

> <ctcr_id>
3130

> <supplier_cmpd_id>
T0777

> <smiles>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(C2O)N(C)C)C(CCN3CC(C)CC(C)C3)CC(C)C(=O)C=CC(=CC1COC4OC(C)C(O)C(OC)C4OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{108050-54-0,LY-177370;EL-870,HMS3652E18,FT-0631047,A801800,S4122,Tilmicosin}

> <pdid>
PD013877

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53394823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    4.4688   -9.0963    0.0000 O   0  0
    3.5939   -7.8779    0.0000 C   0  0
    2.1013   -8.0269    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    5.2311   -3.4009    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18  5  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17437

> <plate>
PLATE 003

> <well>
M21

> <supplier_cmpd_name>
Tolmetin

> <ctcr_id>
11144

> <supplier_cmpd_id>
T2550

> <smiles>
O=C(O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C

> <pd_targets>
{HPGD,PTGS1,AKR1B1,GLO1,PTGS2,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Oxidoreductase,Lyase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","1.-.-.- Oxidoreductases","Prostaglandin synthases",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","The citric acid (TCA) cycle and respiratory electron transport","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)
","Fatty acid metabolism","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Metabolism 
of steroid hormones","Pyruvate metabolism","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) and Thrombox
anes (TX)","Pregnenolone biosynthesis","Biosynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{tolmetin,26171-23-3,26171233,"1-Methyl-5-p-toluoylpyrrole-2-acetic acid","1Methyl5ptoluoylpyrrole2acetic acid",Tolectin,Tolmetine,"Tolmetina (DCIT)",McN-2559,McN2559,Tolmetina,Tolmetino,Tolmetinum,"T
olmetine (INN-French)","Tolmetine (INNFrench)","Tolmetinum (INN-Latin)","Tolmetinum (INNLatin)","Tolmetino (INN-Spanish)","Tolmetino (INNSpanish)","1H-Pyrrole-2-acetic acid","1HPyrrole2acetic acid",1,
T2550,Tolmetin}

> <pdid>
PD009991

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5509}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 44  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0  1  0  0  0
   -0.0128    6.0039    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0  2  0  0  0
   -5.2008    2.9882    0.0000 O   0  0
   -6.5021    3.7359    0.0000 C   0  0  1  0  0  0
   -6.5021    5.2360    0.0000 O   0  0
   -7.8012    5.9860    0.0000 C   0  0  2  0  0  0
   -7.7981    7.4868    0.0000 C   0  0
   -9.0959    8.2391    0.0000 C   0  0
   -6.4980    8.2350    0.0000 O   0  0
   -9.1002    5.2360    0.0000 C   0  0  1  0  0  0
  -10.3993    5.9860    0.0000 O   0  0
   -9.1002    3.7360    0.0000 C   0  0  2  0  0  0
  -10.3992    2.9860    0.0000 O   0  0
   -7.8012    2.9860    0.0000 C   0  0  1  0  0  0
   -7.8012    1.4860    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0  1  0  0  0
   -2.5953    1.4949    0.0000 O   0  0
    7.6990    4.5147    0.0000 O   0  0
    7.6990    3.0147    0.0000 S   0  0
    7.6990    1.5147    0.0000 O   0  0
    6.3997    2.2651    0.0000 O   0  0
    8.9983    2.2651    0.0000 O   0  0
   12.7990    4.5147    0.0000 O   0  0
   12.7990    3.0147    0.0000 S   0  0
   12.7990    1.5147    0.0000 O   0  0
   11.4997    2.2651    0.0000 O   0  0
   14.0983    2.2651    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  6
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 21  1  0
 31 32  1  6
 19 33  1  0
 33 13  1  0
 33 34  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17438

> <plate>
PLATE 003

> <well>
M22

> <supplier_cmpd_name>
Geneticin sulfate

> <ctcr_id>
2624

> <supplier_cmpd_id>
T6512

> <smiles>
CN[C@@H]1[C@@H](O)C(OC[C@]1(C)O)OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O.O[S](O)(=O)=O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1505302,CCG-38345,CCG38345,SR-05000002776,SR05000002776,SR-05000002776-1,SR050000027761,T6512,1505302,"Geneticin sulfate",GENETICIN}

> <pdid>
PD000956

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16667731}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4988    0.0000 C   0  0
    3.9082    6.7463    0.0000 C   0  0
    3.9055    5.2465    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4096    2.6250    0.0000 N   0  0
    7.7089    3.3746    0.0000 C   0  0
    9.0089    2.6246    0.0000 C   0  0
   10.3081    3.3742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17439

> <plate>
PLATE 003

> <well>
N3

> <supplier_cmpd_name>
Piroctone olamine

> <ctcr_id>
12106

> <supplier_cmpd_id>
T0721

> <smiles>
Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"PIROCTONE OLAMINE",68890-66-4,68890664,Octopirox,Kopirox,"Piroctone ethanolamine","Piroctone olamine (USAN)","2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one","2aminoethanol
;1hydroxy4methyl6(2,4,4trimethylpentyl)pyridin2one",Piroctoneolamine,C14H23NO2.C2H7NO,"EINECS 272-574-2","EINECS 2725742",Octop,T0721,"Piroctone olamine"}

> <pdid>
PD014750

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{50258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.8448    0.8292    0.0000 C   0  0
   -3.5948    2.1283    0.0000 C   0  0
   -2.8448    3.4273    0.0000 N   0  0
   -3.5925    4.7286    0.0000 C   0  0
   -2.8403    6.0273    0.0000 C   0  0
   -3.5857    7.3290    0.0000 C   0  0
   -2.8312    8.6254    0.0000 C   0  0
   -1.3312    8.6202    0.0000 C   0  0
   -0.5768    9.9167    0.0000 O   0  0
    0.9232    9.9115    0.0000 C   0  0
    1.6687    8.6099    0.0000 C   0  0
    0.9142    7.3134    0.0000 O   0  0
   -0.5857    7.3186    0.0000 C   0  0
   -1.3402    6.0222    0.0000 C   0  0
   -1.3448    3.4273    0.0000 C   0  0
   -0.5948    2.1283    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
  7 19  1  0
 19 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25  1  1  0
 25 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17440

> <plate>
PLATE 003

> <well>
N4

> <supplier_cmpd_name>
GSK2200150A

> <ctcr_id>
12107

> <supplier_cmpd_id>
T4531

> <smiles>
C4COC3(CCN(Cc1ccc2OCCOc2c1)CC3)c5ccsc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK2200150A,1443138-53-1,1443138531,CHEMBL2098175,TCMDC-142379,TCMDC142379,BCP29624,EX-A4529,EXA4529,GSK-2200150A,ZINC84687678,HY-112091,HY112091,CS-0043319,CS0043319,"GSK-2200150-A; GSK 2200150 A; S
PIRO","GSK2200150A; GSK 2200150 A; SPIRO",T4531}

> <pdid>
PD097730

> <targets>
{Bacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{70689288}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0950   -3.7517    0.0000 C   0  0
  -10.3926   -2.9993    0.0000 C   0  0
  -10.3898   -1.4993    0.0000 C   0  0
  -11.6866   -0.7438    0.0000 S   0  0
  -11.6817    0.7571    0.0000 C   0  0
  -12.9778    1.5121    0.0000 F   0  0
  -10.3800    1.5024    0.0000 F   0  0
  -11.6761    2.2570    0.0000 F   0  0
   -9.0894   -0.7517    0.0000 C   0  0
   -7.7918   -1.5041    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 16  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17441

> <plate>
PLATE 003

> <well>
N5

> <supplier_cmpd_name>
Toltrazuril

> <ctcr_id>
5216

> <supplier_cmpd_id>
T1061

> <smiles>
CN1C(=O)NC(=O)N(C1=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{Toltrazuril,69004-03-1,69004031,Baycox,"bay vi 9142","Bay-i 9142","Bayi 9142",UNII-QVZ3IAR3JS,UNIIQVZ3IAR3JS,QVZ3IAR3JS,Toltrazurilo,Toltrazurilum,Toltrazuril-d3,Toltrazurild3,MFCD00867201,"Toltrazur
ilum (Latin)","Toltrazurilo (Spanish)",SR-05000001740,SR05000001740,"Toltrazuril (USAN:INN:BAN)",T1061,1505681,Prestw-1195,TOLTRAZURIL}

> <pdid>
PD000337

> <targets>
{Antibiotic,Parasite}

> <classes>
{coccidiostat,Anti-infection}

> <pubchem_cids>
{68591}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
   -0.7801   -6.0207    0.0000 C   0  0
   -0.5245   -4.5427    0.0000 C   0  0
    0.8838   -4.0238    0.0000 C   0  0
    1.1378   -2.5556    0.0000 N   0  0
   -0.1220   -1.0216    0.0000 C   0  0
    0.8362    0.1336    0.0000 C   0  0  1  0  0  0
    0.3157    1.5413    0.0000 C   0  0  2  0  0  0
    1.2739    2.6965    0.0000 C   0  0  2  0  0  0
    0.7534    4.1042    0.0000 C   0  0  2  0  0  0
    1.7116    5.2593    0.0000 O   0  0
    3.1902    5.0068    0.0000 C   0  0
    4.1483    6.1609    0.0000 O   0  0
    3.7106    3.5991    0.0000 C   0  0  1  0  0  0
    5.1892    3.3466    0.0000 C   0  0  2  0  0  0
    5.7097    1.9389    0.0000 C   0  0  1  0  0  0
    4.7515    0.7837    0.0000 C   0  0  2  0  0  0
    5.2719   -0.6240    0.0000 C   0  0  2  0  0  0
    4.3138   -1.7792    0.0000 C   0  0
    2.8352   -1.5267    0.0000 C   0  0  1  0  0  0
    2.5550   -0.0531    0.0000 C   0  0
    5.7592   -2.0427    0.0000 C   0  0
    6.2025    0.5524    0.0000 O   0  0
    3.2743    0.5182    0.0000 O   0  0
    2.7648   -0.8935    0.0000 C   0  0  1  0  0  0
    3.2787   -2.3028    0.0000 C   0  0  1  0  0  0
    2.3153   -3.4525    0.0000 C   0  0  2  0  0  0
    0.8379   -3.1930    0.0000 C   0  0
    0.3239   -1.7838    0.0000 C   0  0  2  0  0  0
    1.2874   -0.6341    0.0000 O   0  0
   -1.1534   -1.5243    0.0000 C   0  0
    2.8324   -4.8614    0.0000 N   0  0
    4.3102   -5.1188    0.0000 C   0  0
    1.8710   -6.0128    0.0000 C   0  0
    4.7561   -2.5623    0.0000 O   0  0
    7.1882    1.6864    0.0000 C   0  0
    6.1454    4.5034    0.0000 O   0  0
    7.6254    4.2547    0.0000 C   0  0  1  0  0  0
    8.5828    5.4095    0.0000 C   0  0
   10.0615    5.1580    0.0000 C   0  0  1  0  0  0
   10.5830    3.7516    0.0000 C   0  0  2  0  0  0
    9.6258    2.5967    0.0000 C   0  0  1  0  0  0
    8.1470    2.8483    0.0000 O   0  0
   10.1473    1.1903    0.0000 C   0  0
   12.0618    3.5000    0.0000 O   0  0
    9.5057    6.5512    0.0000 C   0  0
   11.5144    4.8738    0.0000 O   0  0
   12.0365    3.4676    0.0000 C   0  0
    2.7524    2.4450    0.0000 C   0  0
   -0.7265    4.3538    0.0000 C   0  0
   -1.6828    3.1982    0.0000 C   0  0
    2.2043    3.8730    0.0000 C   0  0
    1.7613    1.2778    0.0000 O   0  0
   -1.1629    1.7938    0.0000 O   0  0
    2.3148   -0.1189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
 17 21  1  1
 17 22  1  0
 16 23  1  6
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  1
 26 31  1  1
 31 32  1  0
 31 33  1  0
 25 34  1  6
 15 35  1  6
 14 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  6
 40 44  1  1
 39 45  1  6
 39 46  1  0
 46 47  1  0
 13 48  1  1
  9 49  1  1
 49 50  1  0
  8 51  1  6
  8 52  1  0
  7 53  1  1
  6 54  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17442

> <plate>
PLATE 003

> <well>
N6

> <supplier_cmpd_name>
Gamithromycin

> <ctcr_id>
12108

> <supplier_cmpd_id>
T3629

> <smiles>
CCCN1C[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H]1C)(C)O)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)CC)(C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Gamithromycin,145435-72-9,145435729,UNII-ZE856183S0,UNIIZE856183S0,ZE856183S0,"ML-1,709,460","ML1,709,460","Gamithromycin (USAN:INN)",CHEMBL2107342,C40H76N2O12,EX-A1349,EXA1349,7184AA,MFCD09954125,s5
328,ZINC169292837,CS-7858,CS7858,DB11416,DS-4441,DS4441,"Gamithromycin 100 microg/mL in Methanol",AC-32,AC32,T3629}

> <pdid>
PD056670

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{59364992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 41  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 N   0  3
  -16.8993    0.7251    0.0000 C   0  0
  -18.1984    1.4750    0.0000 C   0  0
  -18.1984    2.9750    0.0000 C   0  0
  -16.8994    3.7251    0.0000 C   0  0
  -15.6003    2.9751    0.0000 C   0  0
  -19.4967    3.7281    0.0000 N   0  0
  -19.4946    5.2289    0.0000 C   0  0
  -20.7928    5.9820    0.0000 C   0  0
  -20.7907    7.4828    0.0000 C   0  0
  -22.0889    8.2358    0.0000 C   0  0
  -22.0868    9.7367    0.0000 C   0  0
  -23.3850   10.4897    0.0000 C   0  0
  -23.3829   11.9905    0.0000 C   0  0
  -24.6805   12.7432    0.0000 C   0  0
   12.7815    1.1124    0.0000 Cl  0  5
   10.2815    1.1124    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  CHG  4  13   1  26   1  41  -1  42  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17443

> <plate>
PLATE 003

> <well>
N7

> <supplier_cmpd_name>
Octenidine Dihydrochloride

> <ctcr_id>
11216

> <supplier_cmpd_id>
T3287

> <smiles>
CCCCCCCCNc1cc[n+](cc1)CCCCCCCCCC[n+]1ccc(cc1)NCCCCCCCC.[Cl-].[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{64690-21-7,64690217,"1,1'-(1,10-Decanediyl)bis(4-(octylamino)pyridinium) dichloride","1,1'(1,10Decanediyl)bis(4(octylamino)pyridinium) dichloride","EINECS 265-020-6","EINECS 2650206","1,10-Bis(4-(oct
ylamino)-1-pyridinium)decane dichloride","1,10Bis(4(octylamino)1pyridinium)decane dichloride","Pyridinium, 1,1'-(1,10-decanediyl)bis(4-(octylamino)-, dichloride","Pyridinium, 1,1'(1,10decanediyl)bis(4
(octylamino), dichloride",C36H64,T3287,"Octenidine Dihydrochloride"}

> <pdid>

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{198481}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 53  0  0  1  0            999 V2000
   10.1037    0.2402    0.0000 Na  0  3
   -3.0828   -3.2470    0.0000 C   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -6.0148   -3.9826    0.0000 O   0  0
   -7.4578   -3.5733    0.0000 C   0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  5
    5.4100    0.4200    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 23  1  0
 30 31  2  0
 31 18  1  0
 31 32  1  0
 32 15  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50  6  1  0
 50 51  1  6
M  CHG  2   1   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17444

> <plate>
PLATE 003

> <well>
N8

> <supplier_cmpd_name>
Rifamycin sodium salt

> <ctcr_id>
12109

> <supplier_cmpd_id>
T5003

> <smiles>
[Na+].CC(=O)O[C@@H]1[C@H](C)[C@@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T5003,"Rifamycin sodium salt"}

> <pdid>

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{137797058}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    9.6216   -4.0985    0.0000 O   0  0
    7.1216   -4.0985    0.0000 Na  0  3
    4.6130   -4.5087    0.0000 C   0  0
    3.9403   -5.8494    0.0000 C   0  0
    4.6216   -7.1858    0.0000 O   0  0
    3.5612   -8.2467    0.0000 N   0  0
    2.2245   -7.5661    0.0000 C   0  0
    0.8835   -8.2398    0.0000 C   0  0
    0.9207   -9.7411    0.0000 C   0  0
   -0.3620  -10.5188    0.0000 C   0  0
   -1.6768   -9.7968    0.0000 C   0  0
   -1.7090   -8.2972    0.0000 C   0  0
   -0.4263   -7.5195    0.0000 C   0  0
   -0.4580   -6.0198    0.0000 Cl  0  0
    2.4742   -6.0999    0.0000 C   0  0
    1.4149   -5.0368    0.0000 C   0  0
   -0.0346   -5.4229    0.0000 O   0  0
    1.8050   -3.5876    0.0000 N   0  0
    0.7500   -2.5287    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.3101    2.0064    0.0000 C   0  0
    1.3100    2.0066    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  7 15  1  0
 15  4  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 27 19  1  0
 27 28  2  0
 25 29  1  0
 29 30  2  0
 29 31  1  0
M  CHG  2   2   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17445

> <plate>
PLATE 003

> <well>
N9

> <supplier_cmpd_name>
Cloxacillin sodium monohydrate

> <ctcr_id>
3077

> <supplier_cmpd_id>
T1031

> <smiles>
O.[Na+].Cc1onc(c2ccccc2Cl)c1C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cloxacillin (sodium)",AKOS026750008,DB-055454,DB055454,FT-0603190,FT0603190,A837001,T1031,S2564,"Cloxacillin sodium monohydrate","Cloxacillin Sodium"}

> <pdid>
PD002410

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23702393}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    6.3990    1.2121    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0  2  0  0  0
   -6.3937    3.2007    0.0000 N   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5125    1.0724    0.0000 C   0  0
   -9.5692    0.0078    0.0000 C   0  0
   -9.1756   -1.4396    0.0000 C   0  0
   -7.7253   -1.8225    0.0000 C   0  0
   -6.6686   -0.7579    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21  5  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17446

> <plate>
PLATE 003

> <well>
N10

> <supplier_cmpd_name>
Cephalexin

> <ctcr_id>
1392

> <supplier_cmpd_id>
T1008

> <smiles>
O.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(O)=O

> <pd_targets>
{KMT2A,BLM,MAPT,ALD,MAPK1,FFP,HPGD,TDP1,ALDH1A1,SLC15A2,PBP3,PBP2A,PBP1B,PENA,PBPA,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Transporter,"Unclassified protein",Reader,Kinase,Transferase,Hydrolase,Oxidoreductase,"Electrochemical transporter",Protease,Bromodomain,"Prote
in Kinase","SLC superfamily of solute carriers","Serine protease","CMGC protein kinase group","SLC15 family of peptide transporters","Serine protease SE clan","CMGC protein kinase MAPK family","Serine
 protease S11 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosanoid turnover","SLC superfamily of solute carriers","2.1.1.43 Histone methyltransferases (HMTs)","CMGC: Containing CDK
",MAPK,GSK3,"CLK families","Prostaglandin synthases","SLC15 family of peptide transporters","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Neuronal System","Immune System",Metabolism,"Transport of small molecules","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Transmis
sion across Chemical Synapses","Innate Immune System","Metabolism of lipids","Biological oxidations","SLC-mediated transmembrane transport","Generic Transcription Pathway","Homology Directed Repair","
Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Phase I -
 Functionalization of compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Stran
d Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Proton/oligopeptide cotransporte
rs","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","MyD88 cascade initiated
 on plasma membrane","Biosynthesis of D-series resolvins","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP kinase activation","Presynaptic phase of homologou
s DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Cephalexin monohydrate","Cephalexin hydrate",cephalexin,23325-78-2,23325782,"23325 78 2","cefalexin monohydrate","cefalexin hydrate",Sinthecillin,Palitrex,"Cephalexin (monohydrate)",UNII-OBN7UDS42Y,
UNIIOBN7UDS42Y,"UNII OBN7UDS42Y",Prestw-358}

> <pdid>
PD001422

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{62921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  1  0            999 V2000
    9.7271    3.0702    0.0000 O   0  0
    7.2271    3.0702    0.0000 O   0  0
    4.7271    3.0702    0.0000 O   0  0
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6484    3.9634    0.0000 N   0  0
   -1.8159    4.9065    0.0000 C   0  0
   -3.2155    4.3669    0.0000 O   0  0
   -1.5838    6.3893    0.0000 C   0  0
   -0.1842    6.9289    0.0000 N   0  0
   -2.7513    7.3324    0.0000 C   0  0
   -2.5215    8.8147    0.0000 C   0  0
   -3.6902    9.7549    0.0000 C   0  0
   -5.0888    9.2129    0.0000 C   0  0
   -5.3187    7.7306    0.0000 C   0  0
   -4.1500    6.7904    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1247   -2.0836    0.0000 O   0  0
   -1.0255   -3.6140    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  6
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17447

> <plate>
PLATE 003

> <well>
N11

> <supplier_cmpd_name>
Ampicillin Trihydrate

> <ctcr_id>
7920

> <supplier_cmpd_id>
T0814

> <smiles>
O.O.O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O

> <pd_targets>
{LMNA,KDM4E,TSHR,TDP1,RECQL,POLB,TEK,HPGD,AMPC,HSD17B10,ALD,GLA,BLM,CYP3A4,SLC15A2,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP2A,PBP1B,PBP3,PBPA,PENA}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Unclassified protein",Eraser,"Family A G protein-coupled receptor",Hydrolase,Protease,Kinase,Oxidoreductase,"Cyt
ochrome P450","Electrochemical transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers"
,"Serine protease","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CA clan","TK protein kinase group","Cytochrome P450 family 3A","SLC15 family of peptide transporters","Serine 
protease SE clan","Cysteine protease C1A family","Tyrosine protein kinase Tie family","Cytochrome P450 3A4","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Catalytic receptors","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","1.14.11.
- Histone demethylases","Glycoprotein hormone receptors","Receptor kinases","Prostaglandin synthases","CYP3 family","SLC15 family of peptide transporters","TK: Tyrosine kinase","Receptor tyrosine kina
ses (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair","Signal Transduction",Metabolism,"Transport of small molecules",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Base Excision Repair","MAPK family sig
naling cascades","Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","M Phase","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Resoluti
on of Abasic Sites (AP sites)","MAPK1/MAPK3 signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Sphingolipid metabolism","Homology Directed R
epair","Transport of inorganic cations/anions and amino acids/oligopeptides","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","RAF/MAP kinase cascade","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"Proton/oligopeptide cotransporters","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series 
resolvins","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing 
and Strand Exchange","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{W219370,SW219370-1,SW2193701,A16408,S4148,"Ampicillin Trihydrate"}

> <pdid>
PD010040

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135391157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
   -0.5397    7.5825    0.0000 C   0  0
    0.7580    6.8303    0.0000 C   0  0
    2.0581    7.5784    0.0000 O   0  0
    0.7549    5.3295    0.0000 N   0  0
   -0.5435    4.5747    0.0000 C   0  0
   -0.5435    3.0498    0.0000 C   0  0
    0.7549    2.3100    0.0000 C   0  0
    2.0533    3.0498    0.0000 C   0  0
    2.0533    4.5747    0.0000 C   0  0
   -0.4529    1.4343    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.9965   -1.1172    0.0000 C   0  0
   -2.4760   -0.8002    0.0000 C   0  0
   -2.9441    0.6190    0.0000 C   0  0
   -1.9325    1.6910    0.0000 C   0  0
   -4.4077    0.9502    0.0000 C   0  0
   -5.8715    1.2816    0.0000 C   0  0
   -7.3353    1.6129    0.0000 C   0  0  2  0  0  0
   -8.3536    0.5115    0.0000 C   0  0  2  0  0  0
   -9.8166    0.8427    0.0000 C   0  0  2  0  0  0
  -10.2613    2.2753    0.0000 C   0  0  1  0  0  0
   -9.2429    3.3767    0.0000 C   0  0  2  0  0  0
   -7.7800    3.0455    0.0000 O   0  0
   -9.6908    4.8091    0.0000 C   0  0
  -11.1543    5.1382    0.0000 O   0  0
  -11.7242    2.6065    0.0000 O   0  0
  -10.8349   -0.2587    0.0000 O   0  0
   -7.9089   -0.9210    0.0000 O   0  0
    1.5098    0.0000    0.0000 C   0  0
    1.9627    1.4343    0.0000 C   0  0
    3.4272    1.6910    0.0000 C   0  0
    4.4539    0.6190    0.0000 C   0  0
    3.9858   -0.8002    0.0000 C   0  0
    2.5062   -1.1172    0.0000 C   0  0
    5.9167    0.9529    0.0000 C   0  0
    7.3799    1.2869    0.0000 C   0  0
    8.8431    1.6209    0.0000 C   0  0  2  0  0  0
    9.8634    0.5213    0.0000 C   0  0  2  0  0  0
   11.3258    0.8552    0.0000 C   0  0  2  0  0  0
   11.7679    2.2885    0.0000 C   0  0  1  0  0  0
   10.7476    3.3881    0.0000 C   0  0  2  0  0  0
    9.2852    3.0543    0.0000 O   0  0
   11.1929    4.8213    0.0000 C   0  0
   12.6557    5.1531    0.0000 O   0  0
   13.2303    2.6224    0.0000 O   0  0
   12.3461   -0.2444    0.0000 O   0  0
    9.4213   -0.9120    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  3  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  1
 24 25  1  0
 21 26  1  6
 20 27  1  1
 19 28  1  1
 11 29  1  0
 29 30  2  0
 30  7  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  3  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  6
 43 44  1  0
 40 45  1  1
 39 46  1  6
 38 47  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17448

> <plate>
PLATE 003

> <well>
N12

> <supplier_cmpd_name>
Antibiotic-202

> <ctcr_id>
12110

> <supplier_cmpd_id>
T4084

> <smiles>
CC(=O)N1CCC2(CC1)c1c(ccc(c1)C#C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1c2cc(cc1)C#C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NTIBIOTIC20,Sibofimloc,1616113-45-1,1616113451,Antibiotic-202,Antibiotic202,VRT-1353385,VRT1353385,UNII-00OF00QZC4,UNII00OF00QZC4,00OF00QZC4,EB8018,"Sibofimloc (INN)","Sibofimloc (USAN)","Sibofimloc 
(USAN/INN)",CHEMBL4594305,SCHEMBL15836795,EX-A750,EXA750,Antibiotic-202;VRT-1353385,Antibiotic202;VRT1353385,MFCD28144726,"WHO 10950",ZI,T4084}

> <pdid>
PD064937

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{76684239}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    7.7003   -4.8738    0.0000 Na  0  3
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
    2.3654   -6.2567    0.0000 C   0  0  1  0  0  0
    3.7020   -6.9376    0.0000 S   0  0
    3.4674   -8.4192    0.0000 C   0  0
    3.0577   -9.8621    0.0000 C   0  0
    4.9104   -8.0093    0.0000 C   0  0
    1.9859   -8.6539    0.0000 C   0  0
    1.3048   -7.3175    0.0000 N   0  0
    0.2466   -6.2595    0.0000 C   0  0
   -1.2533   -6.2411    0.0000 O   0  0
    1.3031   -9.9875    0.0000 C   0  0
    2.1179  -11.2469    0.0000 O   0  5
   -0.1950  -10.0640    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  0
 26 18  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17449

> <plate>
PLATE 003

> <well>
N13

> <supplier_cmpd_name>
nafcillin sodium

> <ctcr_id>
1607

> <supplier_cmpd_id>
T1312

> <smiles>
[Na+].CCOc1ccc2ccccc2c1NC(=O)[C@H]3[C@H]4SC(C)(C)C(N4C3=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1500420,HMS500J08,HMS1920P07,HMS2091H08,CCG-39954,CCG39954,"CCG 39954",1500420,"NAFCILLIN SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23682218}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 N   0  0
   -1.0157   -3.6164    0.0000 C   0  0
   -1.8953   -4.8324    0.0000 C   0  0
   -1.2829   -6.2026    0.0000 C   0  0
   -2.1626   -7.4187    0.0000 C   0  0
   -1.6862   -8.8275    0.0000 C   0  0
   -2.8997   -9.7092    0.0000 C   0  0
   -4.1132   -8.8276    0.0000 C   0  0
   -3.6497   -7.4010    0.0000 O   0  0
   -5.5391   -9.2877    0.0000 N   0  3
   -6.6524   -8.2824    0.0000 O   0  0
   -5.8535  -10.7543    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  17   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17450

> <plate>
PLATE 003

> <well>
N14

> <supplier_cmpd_name>
Furagin

> <ctcr_id>
12111

> <supplier_cmpd_id>
T4273

> <smiles>
C1C(=O)NC(=O)N1N=CC=CC2=CC=C(O2)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{FURAGIN,Furazidine,1672-88-4,1672884,Furazidine;Furazidin,Akritoin,"1-(3-(5-nitrofuran-2-yl)prop-2-enylideneamino)imidazolidine-2,4-dione","1(3(5nitrofuran2yl)prop2enylideneamino)imidazolidine2,4dion
e","1-((3-(5-Nitrofuran-2-yl)allylidene)amino)imidazolidine-2,4-dione","1((3(5Nitrofuran2yl)allylidene)amino)imidazolidine2,4dione","NF 416",1-((3-(5-Nitro-2-furyl)allylidene)amino,1((3(5Nitro2furyl)a
llylidene)amino,T4273,Furagin}

> <pdid>
PD012177

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{146690}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    1.8305   -5.4177    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  1  0  0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
   -0.6010    4.3285    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17  3  1  0
 17 18  1  1
 16 19  1  0
 19  5  1  0
 19 11  1  0
 19 20  1  6
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17451

> <plate>
PLATE 003

> <well>
N15

> <supplier_cmpd_name>
Artemether

> <ctcr_id>
6678

> <supplier_cmpd_id>
T1323

> <smiles>
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{Artemether,beta-Artemether,betaArtemether,71963-77-4,71963774,"Dihydroartemisinin methyl ether","Artemisininelactol methyl ether",Methyl-dihydroartemisinine,Methyldihydroartemisinine,Artemetherum,Art
emetero,"beta-Dihydroartemisinin methyl ether","betaDihydroartemisinin methyl ether","SM 224",Artemetheri,CHEBI:195280,Artenam,Arte,T1323,SAM001246799,CPD000469218}

> <pdid>
PD000643

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17452

> <plate>
PLATE 003

> <well>
N16

> <supplier_cmpd_name>
10-Hydroxydecanoic Acid

> <ctcr_id>
12112

> <supplier_cmpd_id>
TMO2685

> <smiles>
C(CCCCC(=O)O)CCCCO

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"0HYDROXYDECANOIC ACI","10-Hydroxydecanoic acid","10Hydroxydecanoic acid",1679-53-4,1679534,10-Hydroxydecanoate,10Hydroxydecanoate,"10-hydroxycapric acid","10hydroxycapric acid","Decanoic acid, 10-hy
droxy-","Decanoic acid, 10hydroxy",UNII-NP03XO416B,UNIINP03XO416B,MFCD00010510,"10-hydroxy capric acid","10hydroxy capric acid","10-hydroxy-decanoic acid","10hydroxydecanoic acid","NSC 15139",NP03XO41
6B,10-Hydroxydecano,10Hydroxydecano,TMO2685,T4879,"10-Hydroxydecanoic Acid","12-Hydroxydodecanoic acid"}

> <pdid>
PD002819

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{74300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 40  0  0  0  0            999 V2000
    5.5894   -5.3738    0.0000 C   0  0
    4.1404   -5.7617    0.0000 C   0  0
    5.2009   -6.8225    0.0000 C   0  0
    2.6908   -6.1504    0.0000 C   0  0
    2.3019   -7.5991    0.0000 O   0  0
    1.6302   -5.0896    0.0000 O   0  0
    4.5294   -4.3122    0.0000 O   0  0
    5.9791   -3.9234    0.0000 N   0  0
    6.3681   -2.4739    0.0000 C   0  0
    7.8173   -2.0835    0.0000 C   0  0
    8.3359   -0.6897    0.0000 C   0  0
    9.8337   -0.7705    0.0000 S   0  0
   10.2197   -2.2200    0.0000 C   0  0
    8.9604   -3.0350    0.0000 N   0  0
   11.6192   -2.7597    0.0000 N   0  0
    5.3049   -1.4146    0.0000 C   0  0
    5.6908    0.0349    0.0000 O   0  0
    3.8557   -1.8049    0.0000 N   0  0
    2.7967   -0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.7967    0.7500    0.0000 C   0  0
    3.8573    1.8107    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  3
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  5
   24.1199   -1.9232    0.0000 O   0  0
   21.6199   -1.9232    0.0000 O   0  0
   19.1199   -1.9232    0.0000 O   0  0
   16.6199   -1.9232    0.0000 O   0  0
   14.1199   -1.9232    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
 13 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 20  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 24 35  1  0
 35 36  2  0
 35 37  1  0
M  CHG  2  29   1  37  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17453

> <plate>
PLATE 003

> <well>
N17

> <supplier_cmpd_name>
Ceftazidime

> <ctcr_id>
332

> <supplier_cmpd_id>
T1305

> <smiles>
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O

> <pd_targets>
{DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP3,PBPA,PONB,PBPG}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ceftazidime pentahydrate","Ceftazidime (pentahydrate)","GR20263 (pentahydrate)",78439-06-2,78439062,GR20263,SW197161-3,SW1971613,T1305,S4314,Ceftazidime,"Ceftazidime Pentahydrate"}

> <pdid>
PD000275

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73449854}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 48  0  0  1  0            999 V2000
   15.8280   -3.3713    0.0000 O   0  0
   13.3280   -3.3713    0.0000 O   0  0
    7.6305  -12.9774    0.0000 C   0  0
    8.6962  -11.9218    0.0000 C   0  0
    8.3155  -10.4700    0.0000 N   0  0
    6.8679  -10.0770    0.0000 C   0  0
    6.4845   -8.6268    0.0000 C   0  0
    7.5486   -7.5696    0.0000 N   0  0
    7.1620   -6.1194    0.0000 C   0  0
    8.2244   -5.0604    0.0000 O   0  0
    5.7131   -5.7282    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0  1  0  0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9105    6.2349    0.0000 C   0  0
    6.3894   -3.2185    0.0000 C   0  0
    6.0055   -1.7684    0.0000 C   0  0
    7.0693   -0.7109    0.0000 C   0  0
    8.5170   -1.1034    0.0000 C   0  0
    9.5808   -0.0458    0.0000 O   0  0
    8.9010   -2.5534    0.0000 C   0  0
    7.8372   -3.6109    0.0000 C   0  0
    8.9962   -7.9627    0.0000 C   0  0
   10.0604   -6.9056    0.0000 O   0  0
    9.3797   -9.4129    0.0000 C   0  0
   10.8273   -9.8059    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 16  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  1  0
 34 35  1  0
 12 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
  8 43  1  0
 43 44  2  0
 43 45  1  0
 45  5  1  0
 45 46  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17454

> <plate>
PLATE 003

> <well>
N18

> <supplier_cmpd_name>
Cefoperazone

> <ctcr_id>
3702

> <supplier_cmpd_id>
T6437

> <smiles>
O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <pd_targets>
{FFP,ALD,MAPT,GSR,SLC22A6,SLC22A11,SLC22A8,FTSI,MRCB,MRDA,MRCA,PONB,DACC,DACA,DACB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,"Electrochemical transporter","Cysteine protease","SLC superfamily of solute carriers","Serine protease","Cysteine pro
tease CA clan","SLC22 family of organic cation and anion transporters","Serine protease unclassified","Serine protease SE clan","Cysteine protease C1A family","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transport of small molecules","Transmission across Chemical Synapses","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Ne
urotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptor
s and postsynaptic events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","TP53 Regulates Metabolic Genes","Organic anion trans
port","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW32,"Cefoperazone dihydrate",113826-44-1,113826441,Prestwick_735,Prestwick735,Prestwick-735,"Prestwick 735",SCHEMBL3758644,CHEMBL1697715,DTXSID70423565,HMS1569A15,HMS2096A15,HMS3713A15,MFCD171712
80,CCG-220327,CCG220327,"Cefoperazone dihydrate, VETRANAL(TM), analytical standard",Europea,T6437,Prestw-327,Cefoperazone}

> <pdid>
PD001411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6420003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 Cl  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13  5  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17455

> <plate>
PLATE 003

> <well>
N19

> <supplier_cmpd_name>
Chloquinan

> <ctcr_id>
3338

> <supplier_cmpd_id>
T0908

> <smiles>
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1

> <pd_targets>
{MAPT,BOTA,RORC,APE1,FFP}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor",Protease,"Nuclear receptor","Metallo protease","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","Nuclear hormone receptor sub
family 1 group F","Metallo protease MH clan","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M18 family",Transferase}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)","Transmission across Chemical Synapses","Infectious disease","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic
 signal transmission","Uptake and actions of bacterial toxins","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Neurotoxicity of clostridium toxins","Transcripti
onal regulation by RUNX3","Post NMDA receptor activation events","Toxicity of botulinum toxin type A (botA)","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{Chlorquinaldol,72-80-0,72800,"5,7-Dichloro-8-hydroxyquinaldine","5,7Dichloro8hydroxyquinaldine","5,7-dichloro-2-methylquinolin-8-ol","5,7dichloro2methylquinolin8ol",Chloroquinaldol,"5,7-Dichloro-8-hy
droxy-2-methylquinoline","5,7Dichloro8hydroxy2methylquinoline","5,7-Dichloro-2-methyl-8-quinolinol","5,7Dichloro2methyl8quinolinol",Clorquinaldol,Sterosan,5,7-Dichloro-8-quinaldino,7Dichloro8quinaldin
o,T0908,S4192,212151,Chloquinan,CHLORQUINALDOL}

> <pdid>
PD002113

> <targets>
{}

> <classes>
{antiinfectant,antifungal}

> <pubchem_cids>
{6301}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.9400   -2.9240    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0
    4.0035   -1.0885    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -5.2010    2.9977    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 N   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -0.4334   -3.2543    0.0000 F   0  0
   -2.6052   -7.5009    0.0000 F   0  0
   -5.2009   -5.9968    0.0000 N   0  0
    2.5981    1.5000    0.0000 F   0  0
    5.6873   -3.2901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 22 28  1  0
  6 29  1  0
  2 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17456

> <plate>
PLATE 003

> <well>
N20

> <supplier_cmpd_name>
Delafloxacin

> <ctcr_id>
11271

> <supplier_cmpd_id>
T4063

> <smiles>
C1C(CN1c1c(cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(c(cc1F)F)N)F)O

> <pd_targets>
{PARC,GYRA,GYRB,PARE}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antiinfective drug"}

> <synonyms>
{Delafloxacin,189279-58-1,189279581,ABT-492,ABT492,Baxdela,WQ-3034,WQ3034,"Abt 492",RX-3341,RX3341,UNII-6315412YVF,UNII6315412YVF,"189279-58-1 (free acid","189279581 (free acid",6315412YVF,"Delafloxac
in (USAN:INN)",Delafloxacinum,Quofenix,"Delafloxacin (USAN)","Abbott 492",DelafloxacinABT-492,DelafloxacinABT492,C18H12ClF3N,T4063}

> <pdid>
PD044134

> <targets>
{Bacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{487101}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   20.7001   -1.2731    0.0000 Cl  0  0
   19.4011   -0.5231    0.0000 C   0  0
   19.4011    0.9769    0.0000 C   0  0
   18.1020    1.7269    0.0000 C   0  0
   16.8030    0.9769    0.0000 C   0  0
   15.5043    1.7291    0.0000 C   0  0
   15.5068    3.2299    0.0000 C   0  0
   16.8073    3.9790    0.0000 N   0  0
   16.9498    5.4594    0.0000 C   0  0
   18.4179    5.7667    0.0000 C   0  0
   19.1639    4.4654    0.0000 N   0  0
   18.1568    3.3537    0.0000 C   0  0
   14.2038    0.9800    0.0000 O   0  0
   14.2013   -0.5208    0.0000 C   0  0
   12.9008   -1.2699    0.0000 C   0  0
   12.8961   -2.7699    0.0000 C   0  0
   11.5948   -3.5160    0.0000 C   0  0
   10.2980   -2.7620    0.0000 C   0  0
    8.9944   -3.5057    0.0000 S   0  0
    7.6981   -2.7495    0.0000 C   0  0
    6.3941   -3.4910    0.0000 C   0  0
    5.1000   -2.7325    0.0000 C   0  0
    5.1098   -1.2325    0.0000 C   0  0
    6.4137   -0.4910    0.0000 C   0  0
    7.7078   -1.2495    0.0000 C   0  0
   10.3026   -1.2620    0.0000 C   0  0
   11.6040   -0.5160    0.0000 C   0  0
   16.8030   -0.5231    0.0000 C   0  0
   15.5040   -1.2731    0.0000 Cl  0  0
   18.1021   -1.2731    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 31 19  1  0
  9 32  1  0
 32 33  1  0
 32 34  2  0
 34  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17457

> <plate>
PLATE 003

> <well>
N21

> <supplier_cmpd_name>
Fenticonazole Nitrate

> <ctcr_id>
2474

> <supplier_cmpd_id>
T6499

> <smiles>
O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc3ccc(Sc4ccccc4)cc3)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"FENTICONAZOLE NITRATE",73151-29-8,73151298,Lomexin,"Fenticonazole (Nitrate)","Fenticonazole mononitrate","REC 15/1476","Rec 15-1476","Rec 151476","Fenticonazole nitrate (USAN)",Falvin,CHEBI:83606,C2
4H21Cl2N3O4S,"EINECS 277-302-6","EINECS 2773026",Gynoxin,Fenticonazolni,T6499,S2031,"Fenticonazole Nitrate"}

> <pdid>
PD072460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{51754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9074   -5.2525    0.0000 C   0  0
    5.2053   -6.0044    0.0000 O   0  0
    3.9100   -3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17458

> <plate>
PLATE 003

> <well>
N22

> <supplier_cmpd_name>
Ftaxilide

> <ctcr_id>
11040

> <supplier_cmpd_id>
T0144

> <smiles>
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O

> <pd_targets>
{POLB}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Ftaxilide,19368-18-4,19368184,"2',6'-Dimethylphthalanilic acid","2',6'Dimethylphthalanilic acid",UNII-7Z71845H3F,UNII7Z71845H3F,"2-((2,6-dimethylphenyl)carbamoyl)benzoic acid","2((2,6dimethylphenyl)c
arbamoyl)benzoic acid",Histanorm,MP-12-P,MP12P,"2-(((2,6-Dimethylphenyl)amino)carbonyl)benzoic acid","2(((2,6Dimethylphenyl)amino)carbonyl)benzoic acid",MFCD00029943,7Z71845H3F,NCGC00160683-01,NCGC001
6068301,DSSTox_CID_263,DSSToxCID263,DSSTox-CID-263,"DSSTox CID 263",T0144}

> <pdid>
PD001473

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{71895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    7.5554   -1.9869    0.0000 O   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    6.8548    0.5969    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5616   -0.0200    0.0000 C   0  0
   -3.8225    0.7940    0.0000 O   0  0
   -3.7490    2.2930    0.0000 C   0  0  2  0  0  0
   -2.4133    2.9758    0.0000 O   0  0
   -2.3367    4.4739    0.0000 C   0  0  1  0  0  0
   -3.5958    5.2892    0.0000 C   0  0  2  0  0  0
   -4.9314    4.6065    0.0000 C   0  0  1  0  0  0
   -5.0080    3.1084    0.0000 C   0  0  1  0  0  0
   -6.3436    2.4258    0.0000 O   0  0
   -6.1905    5.4218    0.0000 O   0  0
   -3.5192    6.7872    0.0000 O   0  0
   -0.9989    5.1542    0.0000 C   0  0
    0.2590    4.3371    0.0000 O   0  0
   -3.8783   -2.2816    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 14  1  0
 19 20  1  1
 15 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 27 30  1  1
 26 31  1  6
 25 32  1  1
 32 33  1  0
 15 34  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17459

> <plate>
PLATE 003

> <well>
O3

> <supplier_cmpd_name>
Neoandrographolide

> <ctcr_id>
12113

> <supplier_cmpd_id>
T3884

> <smiles>
O1CC=C(C1=O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](CCC[C@@]12C)(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neoandrographolide,27215-14-1,27215141,UNII-XBY0Z806J2,UNIIXBY0Z806J2,XBY0Z806J2,CHEMBL480853,MEGxp0_000981,MEGxp0000981,MEGxp0-000981,"MEGxp0 000981",SCHEMBL2225354,ACon1_000667,ACon1000667,ACon1-00
0667,"ACon1 000667",DTXSID80904895,HY-N0721,HYN0721,8182AH,MFCD07779130,s9157,ZINC21992902,AKOS030526126,"Neoandrographolide, analytical standard",CCG-2,CCG2,T3884}

> <pdid>
PD018094

> <targets>
{COX-2,iNOS}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{9848024}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.6053    7.5009    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17460

> <plate>
PLATE 003

> <well>
O4

> <supplier_cmpd_name>
Nadifloxacin

> <ctcr_id>
6101

> <supplier_cmpd_id>
T1466

> <smiles>
CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{LMNA,GYRB}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{nadifloxacin,124858-35-1,124858351,OPC-7251,OPC7251,Acuatim,Nadixa,Nadifloxacine,"Opc 7251",jinofloxacin,NDFX,CHEBI:31889,S-Nadifloxacin,SNadifloxacin,NCGC00164620-01,NCGC0016462001,Nadifloxacino,Nad
ifloxacinum,(S)-(-)-Nadifloxacin,(S)()Nadifloxacin,DSSTox_CID_26483,DSSToxCID26483,DSSTox-CID-26483,"DSSTox CID 26483",DSSTox_RID_81654,DSSToxRID81654,DSSTox-RID-81654,"DSSTox RID 81654",DSSTox_GSID_4
64,DSSToxGSID464,DSSTox-GSID-464,"DSSTox GSID 464",T1466,Prestw-1120,Nadifloxacin}

> <pdid>
PD001695

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4410}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -1.6132    0.8623    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  2  0  0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -4.3986   -1.2490    0.0000 C   0  0  1  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -4.3986    1.5905    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14  5  1  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
 10 19  1  1
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17461

> <plate>
PLATE 003

> <well>
O5

> <supplier_cmpd_name>
Isosteviol

> <ctcr_id>
11760

> <supplier_cmpd_id>
T3332

> <smiles>
C[C@]12CCC3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{27975-19-5,27975195,AKOS001580912,975I195,Q-100355,Q100355,T3332,Isosteviol}

> <pdid>
PD011931

> <targets>
{COX-2,IL-6,NF-¦ÊB,Potassium Channel,TNF-¦Á,Reactive Oxygen Species,Topoisomerase}

> <classes>
{Immunology/Inflammation,Apoptosis,Membrane transporter/Ion channel,NF-¦ªb,Neuroscience,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{20975216}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17462

> <plate>
PLATE 003

> <well>
O6

> <supplier_cmpd_name>
Dermofongin

> <ctcr_id>
2493

> <supplier_cmpd_id>
T0509

> <smiles>
Oc1ccc(Cl)c2cccnc12

> <pd_targets>
{RORC,METAP1,MAPT,HSP90AA1,COMT,BOTA,KDM4E,METAP2,LMNA}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Nuclear receptor",Protease,Transferase,Eraser,"Nuclear hormone receptor 
subfamily 1","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Metallo protease MG clan","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone 
receptor subfamily 1 group F member 3","Metallo protease M24A subfamily","Metallo protease M27 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","Heat shock proteins","Catecholamine turnover","Chromatin modifying enzymes","1F. Retinoic acid-rela
ted orphans","MG: Metallo (M) Peptidases","1.14.11.- Histone demethylases","M24: Methionyl aminopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Neuronal System","Cell Cycle",Disease,"RNA Polymerase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses",Mitotic,"I
nfectious disease","Generic Transcription Pathway","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Neurotransmitter clearance",
"Uptake and actions of bacterial toxins","M Phase","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","G2/M Transition","Dopam
ine clearance from the synaptic cleft","Neurotoxicity of clostridium toxins","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Visual phototransduction","Post NMDA
 receptor activation events","Centrosome maturation","Enzymatic degradation of dopamine by COMT","Toxicity of botulinum toxin type A (botA)","Mitotic Anaphase","The phototransduction cascade","Activat
ion of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly",Inactivation,"recovery and regulation of th
e phototransduction cascade","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{KCNK18}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{5-CHLORO-8-HYDROXYQUINOLINE,5CHLORO8HYDROXYQUINOLINE,130-16-5,130165,Cloxiquine,cloxyquin,5-Chloroquinolin-8-ol,5Chloroquinolin8ol,5-Chloro-8-quinolinol,5Chloro8quinolinol,"8-Quinolinol, 5-chloro-","
8Quinolinol, 5chloro",Dermofongin,5-Chlorooxine,5Chlorooxine,Chlorisept,Dermofungin,5-Chloro-8-oxyquinoline,5Chloro8oxyquinoline,Chloroxychinolin,"Dermofongin A",8-Hydroxy-5,8Hydroxy5,T0509,1500202,CL
OXYQUIN}

> <pdid>
PD002409

> <targets>
{Bacterial,Fungal,Parasite,PPAR}

> <classes>
{antifungal,antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2817}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17464

> <plate>
PLATE 003

> <well>
O8

> <supplier_cmpd_name>
Clioquinol

> <ctcr_id>
3434

> <supplier_cmpd_id>
T0876

> <smiles>
Oc1c(I)cc(Cl)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{130-26-7,130267,5-Chloro-7-iodoquinolin-8-ol,5Chloro7iodoquinolin8ol,Iodochlorhydroxyquin,Chinoform,5-Chloro-8-hydroxy-7-iodoquinoline,5Chloro8hydroxy7iodoquinoline,Chloroiodoquin,Chloroiodoquine,Vio
form,Iodochloroxyquinoline,Cliquinol,5-Chloro-7-iodo-8-quinolinol,5Chloro7iodo8quinolinol,Iodochlorohydroxyquinoline,Ch,T0500,T0876,T0701,T0513,1505114,Prestw-886,Capitrol,Clioquinol,Broxyquinoline,Io
doquinol,CLIOQUINOL}

> <pdid>
PD000622

> <targets>
{Antibiotic,Autophagy,Fungal,Mitophagy}

> <classes>
{antiseptic,antiamebic,Anti-infection,Autophagy}

> <pubchem_cids>
{2788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17465

> <plate>
PLATE 003

> <well>
O9

> <supplier_cmpd_name>
Etofenamate

> <ctcr_id>
2496

> <supplier_cmpd_id>
T2553

> <smiles>
OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{CYP2C19,CYP1A2,LMNA,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cysteine p
rotease CA clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase",Xenobiotic
s,"Mitotic Anaphase","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW140,"RESTW 140",ETOFENAMATE,30544-47-9,30544479,"30544 47 9","2-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate","2(2Hydroxyethoxy)ethyl 2((3(trifluoromethyl)phenyl)amino)ben
zoate","2 (2 Hydroxyethoxy)ethyl 2 ((3 (trifluoromethyl)phenyl)amino)benzoate","Bay d 1107",UNII-KZF0XM66JC,UNIIKZF0XM66JC,"UNII KZF0XM66JC","2-(2-hydroxyethoxy)ethyl 2-(3-(trifluoromethyl)anilino)ben
zoate","2(2hydroxyethoxy)ethyl 2(3(trifluoromethyl)anilino)benzoate","2 (2 hydroxyethoxy)ethyl 2 (3 (trifluoromethyl)anilino)benzoate",Bayrogel,Rheumon,KZF0XM66JC,TVX485,2-(2-hydroxyethox,2(2hydroxyet
hox,"2 (2 hydroxyethox",T2553,Prestw-1407,Etofenamate}

> <pdid>
PD009422

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{35375}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    6.7744    3.6725    0.0000 K   0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 O   0  0
    2.6386    7.9967    0.0000 C   0  0
    4.0392    8.5338    0.0000 C   0  0
    4.2744   10.0153    0.0000 C   0  0
    3.1090   10.9597    0.0000 C   0  0
    1.7084   10.4226    0.0000 C   0  0
    1.4732    8.9412    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21  6  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
M  CHG  2   1   1  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17466

> <plate>
PLATE 003

> <well>
O10

> <supplier_cmpd_name>
Penicillin V potassium salt

> <ctcr_id>
544

> <supplier_cmpd_id>
T1126

> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Penicillin V potassium","Penicillin V potassium salt",132-98-9,132989,"PENICILLIN VK","phenoxymethylpenicillin potassium",Suspen,"Potassium penicillin V",Beepen-VK,BeepenVK,Veetids,Penicillin-Vk,Pen
icillinVk,Betapen-VK,BetapenVK,"Penicillin potassium phenoxymethyl",Be,T1126,1500467,"PENICILLIN V POTASSIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23676814,101633783}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.9922   -8.5946    0.0000 C   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    2.1533   -9.6021    0.0000 O   0  0
    4.2962  -11.0707    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 12  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17467

> <plate>
PLATE 003

> <well>
O11

> <supplier_cmpd_name>
Indoprofen

> <ctcr_id>
6802

> <supplier_cmpd_id>
T0321

> <smiles>
CC(C(O)=O)c1ccc(cc1)N2Cc3ccccc3C2=O

> <pd_targets>
{NFKB1,NFKB2,RELA,GAA,RORC,CYP3A4,FABP1,PYK,TP53,RAB9A,SMN1,NPC1,HTT,PTGS1,PTGS2,KMT2A,MEN1,LMNA,CYP2C19,CYP2D6}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Auxiliary transport protein","Epigenetic regulator",Transporter,"Unclassified protein","Other nuclear protein",Hydrolase,"Nuclear receptor","C
ytochrome P450","Fatty acid binding protein family",Transferase,Reader,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein",Bromodo
main,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"3.2.1.- Glycosidases","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","SLC superfamily of solute carriers","1F. Ret
inoic acid-related orphans","CYP3 family","SLC65 NPC-type cholesterol transporters","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of RNA","Transport of small molecules","Diseases of metabolism","RNA Polymerase II Transcription","
Metabolism of lipids","Cell Cycle Checkpoints","Signaling by Rho GTPases","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling,"and clearance",Mitotic,"Biological oxidations","Disea
ses of carbohydrate metabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","G1/S DNA Damage Checkpoints",
"Rho GTPase cycle","snRNP Assembly","Plasma lipoprotein clearance","M Phase","Phase I - Functionalization of compounds","Glycogen storage diseases","Transcriptional regulation by RUNX3","Biosynthesis 
of DHA-derived SPMs","PPARA activates gene expression","p53-Dependent G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2","Mitotic Metaphase and Ana
phase","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","p53-Dependent G1 DNA Dam
age Response","RHOBTB3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase",Xenobiotics,"Biosynthesis of maresin-like SPMs","Stabilization of p53","Nuclear Envelope (NE) Reas
sembly","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CXCR1,CXCR2,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{31842-01-0,31842010,Isindone,Flosint,Reumofene,Flosin,"2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic acid","2(4(1oxoisoindolin2yl)phenyl)propanoic acid",Indoprofene,Indoprofeno,Indoprofenum,"K 4277",(+
/-)-Indoprofe,(+/)Indoprofe,2-(4-(1-Carboxyethyl)phenyl)-1-isoindolinone,2(4(1Carboxyethyl)phenyl)1isoindolinone,CHEMBL15870,MLS000069761,1-Oxo,1Oxo,T0321,1500351,Prestw-836,Indoprofen,INDOPROFEN}

> <pdid>
PD001930

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3718}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
   10.2961    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    6.4974    5.2523    0.0000 N   0  0
    7.7954    6.0042    0.0000 C   0  0
    6.5001    3.7523    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  3
 18  8  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  6  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  5  1  0
 28 29  2  0
 23 30  1  0
 17 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17468

> <plate>
PLATE 003

> <well>
O12

> <supplier_cmpd_name>
Minocycline hydrochloride

> <ctcr_id>
7003

> <supplier_cmpd_id>
T1101

> <smiles>
Cl.CN(C)[C@H]1C2CC3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Minocin,Minomycin,CHEBI:50697,SCHEMBL11297721,SCHEMBL22117619,"MINOCYCLINE HYDROCHLORIDE",13614-98-7,"Minocycline HCl",Arestin,Solodyn,Periocline,"Minocycline (hydrochloride)",Vectrin,Minomax,UNII-00
20414E5U,"Mynocine hydrochloride",C23H28ClN3O7,0020414E5U,"Minocycline, Hydrochloride",Tri-mino,DSSTox_CID_24545,DSSTox_RID_80306,DSSTox_GSID_44545,Lederderm,Mynocine,Acnez,Ximino,"Minomycin chloride"
,NSC-141993,"EINECS 237-099-7","Minocycline hydrochloride (internal use)",C23H27N3O7.HCl,MFCD00083669,"Minocycline, HCl",NCGC00096006-01,Prestwick_626,"Arestin (TN)","Dynacin (TN)","Minocin (TN)","Sol
odyn (TN)","Minocycline hydrochloride (USP:JAN)",Minocyclinhydrochlorid,"minomycin hydrochloride",SCHEMBL2537,CAS-13614-98-7,MLS002548863,SPECTRUM1500414,"7-Dimethylamino-6-demethyl-6-deoxytetracyclin
e, HCl",FXFM-244,"Minocycline hydrochloride, 97",CHEMBL1200881,CHEMBL4576719,DTXSID8044545,HMS1568P12,Pharmakon1600-01500414,BCP06597,Tox21_111250,Tox21_113183,Tox21_301590,"10118-90-8 (base)",CCG-401
07,NSC757120,s4226,"Minocycline hydrochloride, crystalline",AKOS015951312,"Minocycline hydrochloride (JP17/USP)",Tox21_111250_1,CS-1256,NC00460,NSC-757120,NCGC00178854-03,NCGC00255988-01,AC-22362,AS-7
5306,HY-17412,S051,SMR001906766,M2288,D00850,J10198,W-5076,"Minocycline, Hydrochloride - CAS 13614-98-7",614M987,SR-01000075625,Q-201407,SR-01000075625-1,Q27104777,"Minocycline hydrochloride, Antibiot
ic for Culture Media Use Only","Minocycline hydrochloride, European Pharmacopoeia (EP) Reference Standard",SAM002264621,CPD001906766}

> <pdid>
PD033041

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54751657,54685925}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 C   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.1085    6.9201    0.0000 C   0  0
    6.2484    4.2507    0.0000 O   0  0
    5.2447    3.1360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17469

> <plate>
PLATE 003

> <well>
O13

> <supplier_cmpd_name>
Isoxicam

> <ctcr_id>
2759

> <supplier_cmpd_id>
T0285

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"RESTW 4",isoxicam,34552-84-6,34552846,"34552 84 6",Maxicam,Isoxicamo,Isoxicamum,UNII-8XU734C4NG,UNII8XU734C4NG,"UNII 8XU734C4NG","W 8495","EINECS 252-084-5","EINECS 2520845","EINECS 252 084 5","BRN 
0577221",C14H13N3O5S,CHEBI:76163,8XU734C4NG,NCGC00016829-05,NCGC0001682905,"NCGC00016829 05",CAS-34552-84-6,CAS34552846,"CAS 34552 84 6",DSSTox_CID_25462,DSSToxCID25462,DSSTox-CID-25462,"DSSTox CID 25
462",DSSTox_RID_80893,DSSToxRID80893,DSSTox-RID-80893,"DSSTox RID 80893",DSSTox_GSID_45462,DSSToxGSID45462,DSSTox-GSID-45462,"DSSTox GSID 45462","Pacyl (antiinflamma",T0285,1503242,Prestw-44,Isoxicam,
ISOXICAM}

> <pdid>
PD001029

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54677972}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 51  0  0  1  0            999 V2000
    0.9284    2.6388    0.0000 C   0  0
    0.3778    1.2435    0.0000 O   0  0
    1.3120    0.0664    0.0000 C   0  0  1  0  0  0
    0.6266   -1.3227    0.0000 C   0  0  2  0  0  0
   -0.8733   -1.3102    0.0000 O   0  0
    1.2788   -2.7019    0.0000 C   0  0
    2.7500   -2.7990    0.0000 C   0  0
    3.5464   -1.5279    0.0000 O   0  0
    3.5029   -4.1227    0.0000 O   0  0
    4.8716   -3.6235    0.0000 C   0  0  2  0  0  0
    4.7822   -2.1262    0.0000 C   0  0
    6.3125   -3.9617    0.0000 C   0  0
    6.4644   -2.5142    0.0000 C   0  0
    7.6625   -1.6954    0.0000 C   0  0
    7.2546   -0.2810    0.0000 C   0  0
    8.0987    0.8979    0.0000 C   0  0
    7.2945    2.1476    0.0000 C   0  0  2  0  0  0
    7.8095    3.5564    0.0000 O   0  0
    5.8215    1.6949    0.0000 C   0  0  2  0  0  0
    5.5946    0.2122    0.0000 C   0  0
    4.5819    2.5465    0.0000 C   0  0
    3.1673    1.9311    0.0000 C   0  0  2  0  0  0
    2.0193    2.8997    0.0000 C   0  0
    2.2830    4.3772    0.0000 C   0  0
    1.1366    5.3445    0.0000 O   0  0
    2.8055    0.4292    0.0000 C   0  0  2  0  0  0
    2.9389   -1.0646    0.0000 O   0  0
    1.7116   -1.9284    0.0000 C   0  0  2  0  0  0
    0.2171   -1.7983    0.0000 O   0  0
   -0.6428   -3.0274    0.0000 C   0  0  2  0  0  0
   -2.1371   -2.8972    0.0000 C   0  0
   -0.0083   -4.3866    0.0000 C   0  0  1  0  0  0
   -0.8712   -5.6146    0.0000 O   0  0
   -2.3662   -5.4822    0.0000 C   0  0  1  0  0  0
   -3.2304   -6.7082    0.0000 C   0  0
   -4.7243   -6.5729    0.0000 C   0  0  1  0  0  0
   -6.2146   -6.4023    0.0000 C   0  0
   -4.0628   -7.9191    0.0000 O   0  0
   -5.3541   -5.2115    0.0000 C   0  0  1  0  0  0
   -6.8479   -5.0761    0.0000 O   0  0
   -4.4899   -3.9854    0.0000 C   0  0  2  0  0  0
   -5.1196   -2.6240    0.0000 C   0  0
   -2.9960   -4.1207    0.0000 O   0  0
    1.4860   -4.5168    0.0000 C   0  0  1  0  0  0
    2.3459   -3.2877    0.0000 C   0  0  1  0  0  0
    3.8403   -3.4179    0.0000 O   0  0
    2.1180   -5.8781    0.0000 N   0  0
    1.2564   -7.1059    0.0000 C   0  0
    3.6121   -6.0108    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26  3  1  0
 26 27  1  6
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  6
 41 43  1  0
 43 34  1  0
 32 44  1  0
 44 45  1  0
 45 28  1  0
 45 46  1  6
 44 47  1  1
 47 48  1  0
 47 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17470

> <plate>
PLATE 003

> <well>
O14

> <supplier_cmpd_name>
Kitasamycin

> <ctcr_id>
11236

> <supplier_cmpd_id>
T3607

> <smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Turimycin,"Leucomycin V",Leucomycin,1392-21-8,1392218,22875-15-6,22875156,39405-35-1,39405351,Selectomycin,Stereomycine,"Antibiotic A 6599",Syneptine,"Antibiotic JA-6599","Antibiotic JA6599",SCHEMBL5
035766,CHEBI:31753,ZINC87496415,AKOS015896458,"A 6599",C13103,Q6417876,T3607,Kitasamycin}

> <pdid>
PD065419

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{5282189}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 12 14  2  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17471

> <plate>
PLATE 003

> <well>
O15

> <supplier_cmpd_name>
Piroxicam

> <ctcr_id>
1560

> <supplier_cmpd_id>
T0758

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{piroxicam,36322-90-4,36322904,Feldene,Piroxicamum,Pyroxycam,Roxicam,Piroftal,BAXO,CP-16171,CP16171,"CP 16171","CHF 1251",UNII-13T4O6VMAM,UNII13T4O6VMAM,"NSC 666076","Piroxicam (Feldene)",13T4O6VMAM,M
LS000069644,CHEBI:8249,MFCD00057317,NSC666076,NSC-666076,NCGC00015823-02,NCGC0001582302,Artro,T0758,1500491,Prestw-211,Piroxicam,PIROXICAM}

> <pdid>
PD001795

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54676228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 67  0  0  1  0            999 V2000
   -2.6356    0.7667    0.0000 C   0  0
   -3.9572    0.0572    0.0000 C   0  0  1  0  0  0
   -5.2324    0.8470    0.0000 O   0  0
   -6.5541    0.1375    0.0000 C   0  0
   -7.4805    1.3183    0.0000 O   0  0
   -8.9661    1.1073    0.0000 C   0  0  2  0  0  0
   -9.9202    2.2907    0.0000 C   0  0
   -9.2155    3.5748    0.0000 C   0  0  2  0  0  0
   -7.7375    3.7664    0.0000 O   0  0
   -7.1839    5.1446    0.0000 C   0  0  2  0  0  0
   -6.5562    6.5070    0.0000 O   0  0
   -5.7392    5.2722    0.0000 C   0  0
   -4.8207    3.9541    0.0000 C   0  0  1  0  0  0
   -3.3319    4.1375    0.0000 O   0  0
   -5.3756    2.4952    0.0000 C   0  0
   -4.4835    1.2346    0.0000 C   0  0  1  0  0  0
   -2.9968    1.4341    0.0000 O   0  0
   -5.0097   -0.2110    0.0000 C   0  0  2  0  0  0
   -6.4972   -0.4040    0.0000 O   0  0
   -4.1264   -1.4827    0.0000 C   0  0
   -4.6625   -2.9294    0.0000 C   0  0
   -3.7771   -4.2209    0.0000 C   0  0  1  0  0  0
   -2.2876   -4.0435    0.0000 O   0  0
   -4.3087   -5.6169    0.0000 C   0  0
   -3.4221   -6.8278    0.0000 C   0  0  1  0  0  0
   -1.9380   -6.6095    0.0000 O   0  0
   -3.9217   -8.2404    0.0000 C   0  0
   -3.0782   -9.5164    0.0000 C   0  0
   -1.5870   -9.3537    0.0000 O   0  0
   -3.6186  -10.9233    0.0000 O   0  0
   -2.7211  -12.2337    0.0000 C   0  0  1  0  0  0
   -1.2319  -12.0542    0.0000 C   0  0
   -3.2672  -13.6815    0.0000 C   0  0  2  0  0  0
   -4.7523  -13.8921    0.0000 C   0  0
   -2.3485  -14.9090    0.0000 C   0  0  2  0  0  0
   -0.8622  -14.7067    0.0000 O   0  0
   -2.9222  -16.3800    0.0000 C   0  0  1  0  0  0
   -2.0939  -17.6305    0.0000 C   0  0
   -5.2533  -16.3126    0.0000 C   0  0
   -5.8719  -14.0564    0.0000 C   0  0
   -7.2967  -14.1818    0.0000 C   0  0
   -8.1745  -12.9599    0.0000 C   0  0
   -9.6344  -13.0664    0.0000 C   0  0
   -8.4215  -10.4217    0.0000 C   0  0
   -7.8844   -9.0755    0.0000 C   0  0
   -8.7292   -7.8801    0.0000 C   0  0
   -8.1515   -6.6300    0.0000 C   0  0
   -9.0082   -5.3253    0.0000 C   0  0
   -8.4359   -4.0255    0.0000 C   0  0
   -9.2454   -2.8766    0.0000 C   0  0
   -8.6839   -1.4774    0.0000 C   0  0
   -9.5287   -0.2820    0.0000 C   0  0
   -8.0154    6.3112    0.0000 C   0  0
   -9.4966    6.1495    0.0000 C   0  0  2  0  0  0
  -10.3864    7.3571    0.0000 O   0  0
  -10.0833    4.7978    0.0000 C   0  0  1  0  0  0
  -11.5775    4.6526    0.0000 C   0  0
  -12.1981    3.2870    0.0000 O   0  0
  -12.4503    5.8725    0.0000 O   0  0
   -6.6004   -1.3618    0.0000 C   0  0  1  0  0  0
   -7.9220   -2.0713    0.0000 O   0  0
   -5.3252   -2.1516    0.0000 C   0  0  1  0  0  0
   -5.3715   -3.6509    0.0000 N   0  0
   -4.0036   -1.4421    0.0000 C   0  0  2  0  0  0
   -2.7283   -2.2319    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52  6  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 56  8  1  0
 56 57  1  6
 57 58  1  0
 57 59  2  0
  4 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  6
 62 64  1  0
 64  2  1  0
 64 65  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17472

> <plate>
PLATE 003

> <well>
O16

> <supplier_cmpd_name>
Amphotericin B

> <ctcr_id>
7468

> <supplier_cmpd_id>
T1067

> <smiles>
C[C@H]1OC(O[C@@H]\2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@
H]1O

> <pd_targets>
{HSD17B10,FFP,LMNA,CYP2C19,CTDSP1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase,Protease,"Cytochrome P450",Phosphatase,"Cysteine protease","Cytochrome P450 family 2","Protein Phosphatase","Cysteine protease CA clan","Cyto
chrome P450 family 2C","Serine/threonine protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Biological oxidations","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{}

> <broad_moa>
{"membrane permeability enhancer"}

> <synonyms>
{MLS003915632,SMR002544688,BDBM96548,cid_9919339,cid9919339,cid-9919339,"cid 9919339",RKL10100,S1636,"Amphotericin B"}

> <pdid>
PD005726

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9919339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   12.7865   -4.1326    0.0000 H   0  3
   10.2865   -4.1326    0.0000 Cl  0  5
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17473

> <plate>
PLATE 003

> <well>
O17

> <supplier_cmpd_name>
Meclofenoxate hydrochloride

> <ctcr_id>
3085

> <supplier_cmpd_id>
T1401

> <smiles>
[H+].[Cl-].CN(C)CCOC(=O)COc1ccc(Cl)cc1

> <pd_targets>
{NFO,PMP22,AMPC,BLM,LEF,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Disease,Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Infectious disease","Metabolism of lipids","Biological oxidations","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functiona
lization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"nootropic agent"}

> <synonyms>
{AKOS026750100,"Meclofenoxate hydrochloride",3685-84-5,3685845,"Meclofenoxate HCl","Centrophenoxine hydrochloride",Lucidril,Cerutil,Atsefen,Marucotol,Acefen,Brenal,Centrofenoxin,Amipolen,"Meclophenoxa
te hydrochloride","Meclofenoxate (",T1401,1503226,Prestw-763,"MECLOFENOXATE HYDROCHLORIDE"}

> <pdid>
PD013213

> <targets>
{}

> <classes>
{nootropic}

> <pubchem_cids>
{66931080,19379,44654674}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 67  0  0  1  0            999 V2000
   -2.5342    0.6545    0.0000 C   0  0
   -1.0751    1.0026    0.0000 C   0  0
   -0.0444   -0.0846    0.0000 C   0  0  1  0  0  0
   -0.2779   -1.5858    0.0000 O   0  0
    0.8893   -2.6474    0.0000 C   0  0
    0.5280   -4.1032    0.0000 O   0  0
    2.4072   -2.2573    0.0000 C   0  0
    3.5280   -3.3637    0.0000 C   0  0  1  0  0  0
    3.0647   -4.7904    0.0000 O   0  0
    5.0831   -3.1273    0.0000 C   0  0  2  0  0  0
    5.6081   -1.7222    0.0000 C   0  0
    6.1000   -4.3227    0.0000 C   0  0  1  0  0  0
    5.4914   -5.6959    0.0000 O   0  0
    6.3748   -6.9092    0.0000 C   0  0  2  0  0  0
    7.8662   -6.7478    0.0000 O   0  0
    8.7516   -7.9586    0.0000 C   0  0  2  0  0  0
   10.2429   -7.7973    0.0000 C   0  0
    8.1458   -9.3308    0.0000 C   0  0  1  0  0  0
    9.0342  -10.5405    0.0000 O   0  0
   10.5260  -10.3769    0.0000 C   0  0  1  0  0  0
   11.4157  -11.5846    0.0000 C   0  0
   12.9065  -11.4180    0.0000 C   0  0  1  0  0  0
   14.3928  -11.2163    0.0000 C   0  0
   12.2732  -12.7778    0.0000 O   0  0
   13.5076  -10.0437    0.0000 C   0  0  1  0  0  0
   14.9983   -9.8772    0.0000 O   0  0
   12.6180   -8.8360    0.0000 C   0  0  2  0  0  0
   13.2191   -7.4617    0.0000 C   0  0
   11.1272   -9.0026    0.0000 O   0  0
    6.6545   -9.4922    0.0000 C   0  0  1  0  0  0
    5.7690   -8.2814    0.0000 C   0  0  1  0  0  0
    4.2778   -8.4429    0.0000 O   0  0
    6.0511  -10.8664    0.0000 N   0  0
    6.9382  -12.0760    0.0000 C   0  0
    4.5601  -11.0304    0.0000 C   0  0
    7.6765   -4.2613    0.0000 C   0  0  1  0  0  0
    8.4628   -5.5397    0.0000 C   0  0
    9.9631   -5.4992    0.0000 C   0  0
   10.7487   -6.7771    0.0000 O   0  0
    8.4369   -2.9455    0.0000 C   0  0
    7.4257   -1.9382    0.0000 C   0  0  1  0  0  0
    6.0860   -2.6128    0.0000 C   0  0
    7.2130   -0.4883    0.0000 C   0  0
    8.2751    0.5709    0.0000 O   0  0
    5.8106   -0.2788    0.0000 C   0  0
    5.0171    0.9169    0.0000 C   0  0
    3.6635    0.4381    0.0000 C   0  0
    2.4183    1.1151    0.0000 C   0  0
    1.3718    0.0880    0.0000 C   0  0  2  0  0  0
    1.5076   -1.4123    0.0000 C   0  0
    0.6514   -2.6449    0.0000 O   0  0
   -0.8443   -2.5207    0.0000 C   0  0  2  0  0  0
   -1.9076   -1.4626    0.0000 O   0  0
   -3.3555   -1.8542    0.0000 C   0  0  2  0  0  0
   -4.4187   -0.7961    0.0000 C   0  0
   -3.7403   -3.3040    0.0000 C   0  0  1  0  0  0
   -5.1883   -3.6957    0.0000 O   0  0
   -2.6772   -4.3622    0.0000 C   0  0  1  0  0  0
   -3.0652   -5.8120    0.0000 O   0  0
   -2.0049   -6.8730    0.0000 C   0  0
   -1.2292   -3.9705    0.0000 C   0  0  1  0  0  0
   -0.1677   -5.0315    0.0000 O   0  0
   -0.5546   -6.4807    0.0000 C   0  0
    3.5452   -1.0572    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 20  1  0
 18 30  1  0
 30 31  1  0
 31 14  1  0
 31 32  1  1
 30 33  1  6
 33 34  1  0
 33 35  1  0
 12 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49  3  1  0
 49 50  1  6
 50 51  1  0
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  6
 59 60  1  0
 58 61  1  0
 61 52  1  0
 61 62  1  6
 62 63  1  0
 47 64  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17474

> <plate>
PLATE 003

> <well>
O18

> <supplier_cmpd_name>
Tylosin

> <ctcr_id>
3959

> <supplier_cmpd_id>
T1003

> <smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
(OC)[C@H]4OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Tylosin,Tylosine,Tylocine,"tylosin tartrate","Tylosin A",1401-69-0,1401690,Tilosina,Tylosinum,Tylan,UNII-YEF4JXN031,UNIIYEF4JXN031,YEF4JXN031,Fradizine,CHEBI:17658,"1401-69-0 (free base)","1401690 (f
ree base)","Vubityl 200",SR-05000002057,SR05000002057,"Tylosine (INN-French)","Tylosine (INNFrench)","Tylosinum (INN-La","Tylosinum (INNLa",1505312,"TYLOSIN TARTRATE"}

> <pdid>
PD014056

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5280440}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4166   -3.9866    0.0000 O   0  0
    6.3501   -2.2517    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1578   -3.7735    0.0000 C   0  0
   -3.1610   -4.8886    0.0000 C   0  0
   -4.6284   -4.5775    0.0000 C   0  0
   -5.0926   -3.1511    0.0000 C   0  0
   -4.0895   -2.0359    0.0000 C   0  0
   -2.6221   -2.3471    0.0000 C   0  0
   -6.5602   -2.8368    0.0000 S   0  0
   -7.5653   -3.9502    0.0000 C   0  0
   -7.0224   -1.4097    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17475

> <plate>
PLATE 003

> <well>
O19

> <supplier_cmpd_name>
Sulindac

> <ctcr_id>
4819

> <supplier_cmpd_id>
T0459

> <smiles>
CC\1=C(CC(O)=O)c2cc(F)ccc2C1=C\c3ccc(cc3)[S](C)=O

> <pd_targets>
{PMP22,CYP2C19,RORC,GLO1,RXRA,PTGS2,MAPK1,CYP3A4,CYP2C9,PTGS1,KDM4E,MAPT,CYP1A2,LMNA,ALDH1A1,ABCB11,NPSR1,AKR1B1,C5,FFP,PTGES,GLRA1,MAPK3,PPARD,PTGDR2,AKR1B10,KMT2A,TGR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Transporter,"Membrane receptor","Secreted protein","Ion channel","Cytochr
ome P450","Nuclear receptor",Lyase,Oxidoreductase,Kinase,Eraser,"Primary active transporter","Family A G protein-coupled receptor",Transferase,Isomerase,"Ligand-gated ion channel",Reader,"Cytochrome P
450 family 2","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","ATP-binding cas
sette","Peptide receptor (family A GPCR)","Glycine receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear h
ormone receptor subfamily 2 group B","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1A","ABCB subfamily","Short peptide receptor (family A 
GPCR)","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone recep
tor subfamily 2 group B member 1","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 grou
p C member 2","Prostanoid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporte
r family","G protein-coupled receptors","1.-.-.- Oxidoreductases","Ligand-gated ion channels","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2B. Retinoid X receptors",Cyc
looxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases","CYP1 family","ABCB subfamily","Neuropeptide S receptor","Prostaglandin synthases","Glycine r
eceptors","1C. Peroxisome proliferator-activated receptors","Prostanoid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Gene expression (Transcription)","Immune System","Neuronal System","Cell Cycle",Disease,"Signal Transduction","Nervous system development","Biological oxidations",
"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Innate Immune System","Transmission across Chemical Synapses",Mitotic,"Infect
ious disease","Signaling by GPCR","Metabolism of vitamins and cofactors","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Fatty acid metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","GPCR ligand binding","Metabolism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate
 type","Transcriptional regulation by RUNX3","Pyruvate metabolism","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-de
rived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Metabol
ism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Retinoid metabolism and transport","Transcriptional regulation by RUNX1",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migratio
n","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Pregnenolone biosynthesis","Peptide ligand-binding receptors","Regula
tion of pyruvate dehydrogenase (PDH) complex","Eicosanoid ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","CYP2E1 reactions","Synthesi
s of bile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Prostano
id ligand receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{J012337,SR-01000075237-2,SR010000752372,sulindac,Clinoril,38194-50-2,38194502,Arthrocine,Sulindaco,Sulindacum,Aflodac,"Sulindac sulfoxide",Sulreuma,Mobilin,"cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl
)benzylidene)indene-3-acetic acid","cis5Fluoro2methyl1((pmethylsulfinyl)benzylidene)indene3acetic acid",CHEBI:9352,"MK 231",Algocetil,A,T0459,SAM002554933,1500556,Prestw-73,Sulindac,CPD000326718,SULIN
DAC}

> <pdid>
PD001740

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{1548887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
   -0.4763   -3.7706    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.6394    0.8543    0.0000 N   0  3
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  CHG  2  10   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17476

> <plate>
PLATE 003

> <well>
O20

> <supplier_cmpd_name>
Nithiamide

> <ctcr_id>
11003

> <supplier_cmpd_id>
T1108

> <smiles>
CC(=O)Nc1ncc(s1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{Nithiamide,2-Acetamido-5-nitrothiazole,2Acetamido5nitrothiazole,140-40-9,140409,Aminitrozole,Acinitrazole,Nitazole,Tritheon,Gynofon,Ametoterina,Aminitrozol,Lavoflagin,Pleocide,Trichlorad,Trichocid,Tr
ichoman,Trichoral,Tricogen,Tricoral,Trikolaval,Nitasol,Nitazol,"Acetyl enhept",T1108}

> <pdid>
PD000403

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{8798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    9.1353   -8.2250    0.0000 O   0  0
    7.8326   -7.4814    0.0000 C   0  0
    7.8242   -5.9806    0.0000 C   0  0
    9.1193   -5.2238    0.0000 O   0  0
    6.5208   -5.2365    0.0000 C   0  0
    6.5125   -3.7357    0.0000 O   0  0
    5.2090   -2.9917    0.0000 C   0  0
    3.9139   -3.7485    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17477

> <plate>
PLATE 003

> <well>
O21

> <supplier_cmpd_name>
Glafenine

> <ctcr_id>
2546

> <supplier_cmpd_id>
T0055

> <smiles>
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23

> <pd_targets>
{HPGD,CYP3A4,ALDH1A1,HSD17B10,KDM4E,MAPK1,AMPC,ABCB11,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Eraser,Kinase,Hydrolase,"Primary active transporter","Cysteine protease","Cytochrome P450 family 3","Lysine demethy
lase","Protein Kinase","ATP-binding cassette","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","ABCB subfamily","Cysteine protease C1A fa
mily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Prostaglandin synthases","CYP3 family","1.
14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)
","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll 
Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile aci
ds and bile salts","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"DeltaF508-CFTR Correctors"}

> <synonyms>
{glafenine,Glaphenine,3820-67-5,3820675,"3820 67 5",Glafenin,Glycerylaminophenaquine,Glaphenin,Glicafan,Glifanan,Glifan,Glafenina,Glafeninum,"2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoa
te","2,3Dihydroxypropyl 2((7chloroquinolin4yl)amino)benzoate",2,"3Dihydroxypropyl 2((7chloroquinolin4yl)",T0055,T0055L,1500996,Glafenine,"Glafenine Hydrochloride",GLAFENINE}

> <pdid>
PD001516

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{3474}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 99102  0  0  0  0            999 V2000
   -2.9709   -5.6674    0.0000 C   0  0
   -1.8198   -4.7056    0.0000 C   0  0
   -0.4103   -5.2210    0.0000 C   0  0
   -0.1524   -6.6986    0.0000 C   0  0
    0.7332   -4.2656    0.0000 C   0  0
    2.6932   -4.5790    0.0000 C   0  0
    3.4328   -3.2741    0.0000 O   0  0
    3.6574   -5.7281    0.0000 N   0  0
    5.1353   -5.4670    0.0000 C   0  0
    5.6491   -4.0569    0.0000 C   0  0
    4.6849   -2.9078    0.0000 O   0  0
    7.1271   -3.7958    0.0000 N   0  0
    7.6408   -2.3856    0.0000 C   0  0
    9.1188   -2.1245    0.0000 C   0  0
   10.0830   -3.2736    0.0000 O   0  0
    9.6325   -0.7144    0.0000 N   0  0
   11.1105   -0.4533    0.0000 C   0  0
   11.6243    0.9569    0.0000 C   0  0
   13.1015    1.2171    0.0000 O   0  0
   10.6601    2.1060    0.0000 N   0  0
   11.1738    3.5161    0.0000 C   0  0
   10.2097    4.6652    0.0000 C   0  0
   10.7225    6.0748    0.0000 O   0  0
    8.7317    4.4041    0.0000 N   0  0
    7.7675    5.5532    0.0000 C   0  0
    6.2896    5.2921    0.0000 C   0  0
    5.7758    3.8819    0.0000 C   0  0
    4.2979    3.6208    0.0000 C   0  0
    3.7841    2.2107    0.0000 C   0  0
    2.3062    1.9496    0.0000 C   0  0
    1.3420    3.0986    0.0000 O   0  0
    1.7924    0.5394    0.0000 N   0  0
    0.3144    0.2783    0.0000 C   0  0
   -0.1993   -1.1318    0.0000 C   0  0
   -1.6766   -1.3921    0.0000 O   0  0
    0.7649   -2.2809    0.0000 N   0  0
   -0.6479    1.4300    0.0000 C   0  0
   -0.1326    2.8396    0.0000 C   0  0
   -1.0949    3.9913    0.0000 C   0  0
   -0.5799    5.4001    0.0000 N   0  0
    4.3003    0.8014    0.0000 N   0  0
    5.7787    0.5429    0.0000 C   0  0
    6.7409    1.6936    0.0000 O   0  0
    6.2949   -0.8664    0.0000 C   0  0
    5.7870   -2.2786    0.0000 C   0  0
    4.3107   -2.5442    0.0000 C   0  0
    6.7553   -3.4253    0.0000 C   0  0
    6.2476   -4.8368    0.0000 C   0  0
    7.7733   -1.1249    0.0000 N   0  0
    8.2895   -2.5341    0.0000 C   0  0
    7.3274   -3.6849    0.0000 O   0  0
    9.7679   -2.7926    0.0000 C   0  0
   11.0679   -2.0426    0.0000 C   0  0
   12.3679   -2.7926    0.0000 C   0  0
   13.6679   -2.0426    0.0000 C   0  0
   14.9672   -2.7922    0.0000 O   0  0
   13.6679   -0.5426    0.0000 O   0  0
    9.2575   -4.2040    0.0000 N   0  0
   10.2239   -5.3523    0.0000 C   0  0
   11.7006   -5.0893    0.0000 O   0  0
   10.2270   -6.8532    0.0000 C   0  0
    8.9300   -7.6085    0.0000 C   0  0
    8.9348   -9.1093    0.0000 C   0  0
    7.6386   -9.8643    0.0000 C   0  0
   10.2364   -9.8548    0.0000 C   0  0
   11.5278   -7.6017    0.0000 N   0  0
   12.8269   -6.8503    0.0000 C   0  0
   12.8253   -5.3503    0.0000 O   0  0
   14.1277   -7.5988    0.0000 C   0  0
   15.4795   -6.9787    0.0000 C   0  0
   16.4825   -8.0940    0.0000 N   0  0
   15.7317   -9.3926    0.0000 C   0  0
   14.2647   -9.0798    0.0000 S   0  0
   16.3374  -10.7630    0.0000 C   0  0
   15.4527  -11.9753    0.0000 C   0  0
   16.0591  -13.3473    0.0000 C   0  0
   13.9613  -11.8150    0.0000 C   0  0
   17.8288  -10.9233    0.0000 N   0  0
   12.6524    3.7737    0.0000 C   0  0
   13.1695    5.1826    0.0000 C   0  0
   14.6473    5.4400    0.0000 O   0  0
   12.2081    6.3340    0.0000 N   0  0
   12.4087   -1.2064    0.0000 C   0  0
   12.4066   -2.7072    0.0000 C   0  0
   13.7041   -3.4599    0.0000 O   0  0
   11.1062   -3.4549    0.0000 O   0  0
    6.6737   -1.2379    0.0000 C   0  0
    5.1961   -1.5006    0.0000 C   0  0
    5.0531   -0.0203    0.0000 C   0  0
    3.5848    0.2865    0.0000 N   0  0
    2.8393   -1.0151    0.0000 C   0  0
    3.8469   -2.1263    0.0000 N   0  0
    6.0977   -6.6187    0.0000 C   0  0
    5.5824   -8.0283    0.0000 C   0  0
    6.5425   -9.1808    0.0000 C   0  0
    6.0246  -10.5885    0.0000 C   0  0
    4.5465  -10.8439    0.0000 C   0  0
    3.5863   -9.6915    0.0000 C   0  0
    4.1042   -8.2837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  5  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 69  1  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 74 78  1  0
 21 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 17 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 13 87  1  0
 87 88  1  0
 88 89  2  3
 89 90  1  0
 90 91  2  3
 91 92  1  0
 92 88  1  0
  9 93  1  0
 93 94  1  0
 94 95  2  3
 95 96  1  0
 96 97  2  3
 97 98  1  0
 98 99  2  3
 99 94  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17478

> <plate>
PLATE 003

> <well>
O22

> <supplier_cmpd_name>
Bacitracin

> <ctcr_id>
5321

> <supplier_cmpd_id>
T1226

> <smiles>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)C)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3652A22,S4146,Bacitracin}

> <pdid>
PD055709

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{78161633}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1983   -1.5058    0.0000 F   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 Cl  0  0
   -7.8029    2.9887    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17479

> <plate>
PLATE 003

> <well>
P3

> <supplier_cmpd_name>
Florfenicol

> <ctcr_id>
3346

> <supplier_cmpd_id>
T0454L

> <smiles>
C[S](=O)(=O)c1ccc(cc1)C(O)[C@H](CF)NC(=O)C(Cl)Cl

> <pd_targets>
{CYP3A4,LMNA,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosy
nthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{SR-05000001818,SR05000001818,CHEBI:95150,HMS2093J18,CCG-213585,CCG213585,SBI-0206883.P001,SBI0206883.P001,AB01563337_01,AB0156333701,AB01563337-01,"AB01563337 01",SR-05000001818-1,SR050000018181,SR-0
5000001818-3,SR050000018183,BRD-A30886737-001-01-1,BRDA30886737001011,Q27166943,1505978,FLORFENICOL}

> <pdid>
PD000246

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{45114154}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17480

> <plate>
PLATE 003

> <well>
P4

> <supplier_cmpd_name>
Berberine

> <ctcr_id>
5845

> <supplier_cmpd_id>
T4S0797

> <smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{"berberine chloride","Berberine hydrochloride",633-65-8,633658,"Natural Yellow 18","Berberinium chloride","Berberine (chloride)","Berberine HCl",UNII-UOT4O1BYV8,UNIIUOT4O1BYV8,"Berberin  hydrochlorid
e",Benzodioxide,MFCD00011939,UOT4O1BYV8,NSC-163088,NSC163088,MLS002702530,T4S0797,T0461,1500811,"NSC 163088",Berberine,"BERBERINE CHLORIDE","Berberine chloride"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{cholinesterase,alpha2 agonist,antiinflammatory,antibacterial,antifungal,antitrypanosomal,immunostimulant,antiarrhythmic,anticonvulsant,antineoplastic,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Im
munology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{12456,6426334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.4157   -5.0351    0.0000 C   0  0
    1.8059   -3.5867    0.0000 C   0  0  1  0  0  0
    3.2554   -3.2009    0.0000 O   0  0
    0.7500   -2.5287    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  0
   -2.9472    2.3279    0.0000 O   0  0
    0.0031    2.7742    0.0000 S   0  0
    1.3039    3.5228    0.0000 C   0  0
    1.3070    5.0236    0.0000 C   0  0
    2.6079    5.7721    0.0000 N   0  0
    2.6110    7.2730    0.0000 C   0  0
    3.9111    8.0211    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  9 10  1  0
  4 10  1  1
 10 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17481

> <plate>
PLATE 003

> <well>
P5

> <supplier_cmpd_name>
Imipenem

> <ctcr_id>
4095

> <supplier_cmpd_id>
T1505

> <smiles>
C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCNC=N

> <pd_targets>
{BLAGES-13,BLAPER-2,MRDA,MRCB,MRCA,PBPC,DACA,DACB,DACC,FTSI}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,"Serine protease","Serine protease unclassified","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW51,imipenem,64221-86-9,64221869,Imipemide,N-Formimidoylthienamycin,NFormimidoylthienamycin,Tienamycin,"Imipenem anhydrous",Imipenemum,"N-formimidoyl thienamycin","Nformimidoyl thienamycin",imipe
n,"MK 0787",CHEBI:471744,74431-23-5,74431235,"Imipenem, N-Formimidoyl thienamycin","Imipenem, NFormimidoyl thienamycin",UNII-Q20IM7HE75,UNIIQ20IM7HE75,"Imipenem (INN)",Primax,T1505,Prestw-519,Imipenem
}

> <pdid>
PD009459

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{40473166,104838}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 58  0  0  1  0            999 V2000
    1.8516   10.8937    0.0000 C   0  0
    2.1176    9.4175    0.0000 C   0  0
    3.5295    8.9086    0.0000 C   0  0
    4.2848    7.6117    0.0000 N   0  0
    5.7857    7.6164    0.0000 C   0  0
    6.5617    6.3557    0.0000 C   0  0  2  0  0  0
    7.9602    5.8132    0.0000 O   0  0
    6.8275    4.8794    0.0000 C   0  0  2  0  0  0
    8.2388    4.3714    0.0000 C   0  0
    5.6818    3.9111    0.0000 O   0  0
    4.2704    4.4191    0.0000 C   0  0  2  0  0  0
    4.0047    5.8954    0.0000 C   0  0
    5.1504    6.8637    0.0000 C   0  0  2  0  0  0
    3.7270    7.3369    0.0000 C   0  0
    6.5519    7.3406    0.0000 O   0  0
    7.7048    6.3810    0.0000 C   0  0
    3.1261    3.4479    0.0000 O   0  0
    3.3921    1.9818    0.0000 C   0  0  1  0  0  0
    5.0980    0.9669    0.0000 C   0  0  2  0  0  0
    6.5100    1.4729    0.0000 C   0  0
    4.5891   -0.4450    0.0000 C   0  0  1  0  0  0
    3.1109   -0.1856    0.0000 O   0  0
    2.5956    1.2240    0.0000 C   0  0  2  0  0  0
    1.1192    0.9585    0.0000 O   0  0
    0.1510    2.1042    0.0000 C   0  0  2  0  0  0
   -1.3253    1.8386    0.0000 C   0  0
    0.6592    3.5155    0.0000 C   0  0
    2.1355    3.7811    0.0000 C   0  0  1  0  0  0
    3.1036    2.6354    0.0000 C   0  0  1  0  0  0
    4.5799    2.9010    0.0000 O   0  0
    2.1334    5.2819    0.0000 N   0  0
    3.4309    6.0346    0.0000 C   0  0
    0.8331    6.0297    0.0000 C   0  0
    5.5567   -1.5923    0.0000 C   0  0  2  0  0  0
    6.4968   -2.7612    0.0000 C   0  0
    6.0324   -0.1697    0.0000 O   0  0
    5.0479   -3.0042    0.0000 C   0  0
    6.0155   -4.1515    0.0000 C   0  0  1  0  0  0
    7.4920   -3.8868    0.0000 C   0  0
    5.5067   -5.5634    0.0000 C   0  0
    4.0302   -5.8281    0.0000 N   0  0
    3.0626   -4.6809    0.0000 C   0  0  2  0  0  0
    3.5718   -3.2699    0.0000 C   0  0
    1.5861   -4.9455    0.0000 C   0  0  1  0  0  0
    1.0769   -6.3564    0.0000 O   0  0
    0.6185   -3.7983    0.0000 C   0  0  2  0  0  0
   -0.3216   -2.6294    0.0000 C   0  0
    0.1428   -5.2208    0.0000 O   0  0
    1.1274   -2.3863    0.0000 C   0  0  1  0  0  0
    2.4265   -1.6349    0.0000 C   0  0
    3.7266   -2.3830    0.0000 C   0  0
    0.1597   -1.2391    0.0000 O   0  0
    0.6686    0.1729    0.0000 C   0  0
   -0.2991    1.3190    0.0000 O   0  0
    2.1450    0.4375    0.0000 C   0  0  2  0  0  0
    2.9091   -0.8533    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 11 17  1  1
 18 17  1  1
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  1
 28 31  1  6
 31 32  1  0
 31 33  1  0
 21 34  1  0
 34 35  1  1
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  1
 46 48  1  0
 46 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 18  1  0
 55 56  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17482

> <plate>
PLATE 003

> <well>
P6

> <supplier_cmpd_name>
Tulathromycin A

> <ctcr_id>
12115

> <supplier_cmpd_id>
T4267

> <smiles>
CCCNC[C@]1(O)[C@H](C)O[C@H](C[C@@]1(C)OC)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tulathromycin A",217500-96-4,217500964,Tulathromycin,UNII-897A3KN7AP,UNII897A3KN7AP,897A3KN7AP,Draxxin,"Tulathrmycin A","Tulathromycin A (USAN)",SCHEMBL14672085,DTXSID60274184,EX-A243,EXA243,AMY1937
5,"Tulathromycin A, >=95 (HPLC)",s3712,ZINC94313254,CCG-270497,CCG270497,CS-1622,CS1622,DB,T4267}

> <pdid>
PD012643

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{9832301}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 74 76  0  0  0  0            999 V2000
   -1.2961    2.2531    0.0000 C   0  0
   -1.2982    0.7531    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    6.5000   -3.7500    0.0000 O   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0011    3.0002    0.0000 O   0  0
    1.3000    0.7500    0.0000 O   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    7.7982    3.0031    0.0000 O   0  0
    7.7961    4.5039    0.0000 C   0  0
    9.0925    5.2585    0.0000 C   0  0
    9.0873    6.7585    0.0000 C   0  0
    7.7856    7.5040    0.0000 C   0  0
    6.4892    6.7495    0.0000 C   0  0
    6.4944    5.2495    0.0000 O   0  0
    5.1876    7.4950    0.0000 C   0  0
    7.7773    9.0048    0.0000 O   0  0
    6.4739    9.7489    0.0000 C   0  0
    6.4635   11.2489    0.0000 C   0  0
    5.1592   11.9898    0.0000 C   0  0
    3.8654   11.2309    0.0000 C   0  0
    3.8758    9.7309    0.0000 C   0  0
    5.1800    8.9899    0.0000 O   0  0
    2.5820    8.9719    0.0000 C   0  0
    2.5612   11.9718    0.0000 O   0  0
    3.8379   12.6998    0.0000 C   0  0
    6.4705   12.7182    0.0000 O   0  0
   10.3829    7.5161    0.0000 N   0  0
   10.3755    9.0161    0.0000 C   0  0
   11.6858    6.7729    0.0000 C   0  0
   10.3941    4.5131    0.0000 O   0  0
    5.0225    0.4863    0.0000 C   0  0
    4.0547    1.6334    0.0000 C   0  0
    2.5780    1.3699    0.0000 O   0  0
    9.0989   -2.2502    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
   -1.2982   -2.2531    0.0000 C   0  0
   -1.2961   -3.7539    0.0000 O   0  0
   -2.5943   -4.5070    0.0000 C   0  0
   -2.5943   -6.0070    0.0000 C   0  0
   -3.8933   -6.7571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1924   -4.5071    0.0000 C   0  0
   -3.8934   -3.7571    0.0000 O   0  0
   -6.4915   -3.7572    0.0000 C   0  0
   -6.4914   -6.7572    0.0000 O   0  0
   -3.8964   -8.2579    0.0000 O   0  0
   -5.1964   -9.0061    0.0000 C   0  0
   -1.2961   -6.7601    0.0000 O   0  0
   -1.2982   -8.2601    0.0000 C   0  0
   18.0864    2.2261    0.0000 C   0  0
   16.7864    1.4761    0.0000 C   0  0
   15.4864    2.2261    0.0000 C   0  0
   14.1871    1.4766    0.0000 O   0  0
   15.4864    3.7261    0.0000 O   0  0
   16.7864   -0.0239    0.0000 O   0  0
   19.3864    1.4761    0.0000 C   0  0
   20.6857    2.2257    0.0000 O   0  0
   19.3864   -0.0239    0.0000 O   0  0
   18.0864    3.7261    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  3  1  0
 16 21  1  0
 15 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 36 38  1  0
 35 39  1  0
 34 40  1  0
 34 41  1  0
 26 42  1  0
 42 43  1  0
 42 44  1  0
 25 45  1  0
 13 46  1  0
 46 47  1  0
 47 48  2  0
 11 49  1  0
  6 50  1  0
  4 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 59  1  0
 56 60  1  0
 55 61  1  0
 61 62  1  0
 54 63  1  0
 63 64  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 66 70  1  0
 65 71  1  0
 71 72  2  0
 71 73  1  0
 65 74  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17483

> <plate>
PLATE 003

> <well>
P7

> <supplier_cmpd_name>
Tylosin tartrate

> <ctcr_id>
4758

> <supplier_cmpd_id>
T0861

> <smiles>
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"tylosin tartrate",74610-55-2,74610552,"74610 55 2",S3162,"Tylosin tartrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155885870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    4.0029   -0.2165    0.0000 Na  0  3
  -10.6943    0.2001    0.0000 C   0  0
   -9.9301    1.4909    0.0000 C   0  0
   -8.4426    1.4991    0.0000 C   0  0  1  0  0  0
   -9.0671    0.1352    0.0000 C   0  0
   -7.9630   -0.8801    0.0000 C   0  0
   -6.6761   -0.1347    0.0000 C   0  0  1  0  0  0
   -6.9526    1.3266    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.1390   -2.2426    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0  2  0  0  0
   -0.0060    2.5971    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    1.5000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0  2  0  0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -0.0020   -2.5958    0.0000 C   0  0  1  0  0  0
    1.4980   -2.5934    0.0000 C   0  0
   -0.7499   -3.8970    0.0000 C   0  0  1  0  0  0
   -2.2508   -3.8963    0.0000 O   0  0
   -3.0010   -2.5974    0.0000 C   0  0
    0.0022   -5.1958    0.0000 C   0  0  2  0  0  0
    1.5022   -5.1934    0.0000 C   0  0
   -0.7458   -6.4969    0.0000 C   0  0
   -2.2458   -6.4994    0.0000 O   0  5
    0.0059   -7.7950    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 O   0  0
   -7.6650    2.7675    0.0000 C   0  0  2  0  0  0
   -6.1811    2.8662    0.0000 O   0  0
   -5.8306    4.3247    0.0000 C   0  0  2  0  0  0
   -7.1094    5.1087    0.0000 C   0  0
   -8.2502    4.1347    0.0000 C   0  0  2  0  0  0
   -9.7108    4.4765    0.0000 C   0  0
   -4.4440    4.8987    0.0000 C   0  0  1  0  0  0
   -3.3281    3.8937    0.0000 O   0  0
   -1.9029    4.3616    0.0000 C   0  0  1  0  0  0
   -0.4897    4.8642    0.0000 O   0  0
   -2.2419    2.9205    0.0000 C   0  0
   -3.6669    2.4520    0.0000 O   0  0
   -1.5955    5.8297    0.0000 C   0  0  2  0  0  0
   -0.1703    6.2976    0.0000 C   0  0
   -2.7133    6.8300    0.0000 C   0  0
   -4.1384    6.3622    0.0000 C   0  0  2  0  0  0
   -5.2565    7.3622    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 13  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  2  0
 13 31  1  0
 31  9  1  0
  4 32  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 32  1  0
 36 37  1  1
 34 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 38  1  0
 47 48  1  1
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17484

> <plate>
PLATE 003

> <well>
P8

> <supplier_cmpd_name>
Monensin sodium salt

> <ctcr_id>
2748

> <supplier_cmpd_id>
T1033

> <smiles>
[Na+].CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW74,"Monensin sodium salt","Monensin sodium",22373-78-0,22373780,"Sodium monensin",DSSTox_CID_25573,DSSToxCID25573,DSSTox-CID-25573,"DSSTox CID 25573",DSSTox_RID_80970,DSSToxRID80970,DSSTox-RID-8
0970,"DSSTox RID 80970",DSSTox_GSID_45573,DSSToxGSID45573,DSSTox-GSID-45573,"DSSTox GSID 45573","Monensin A sodium salt",NSC343257,dioxaspiro(4.5)decan-9-yl)-3-methoxy-2-methylpentanoate,dioxaspiro(4.
5)decan9yl)3methoxy2methylpentanoate,C36H61NaO11,NCGC00017089-01,NCGC0001708901,CAS,T1033,Prestw-748}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Sodium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{23667299}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 64  0  0  1  0            999 V2000
    5.3600   -2.5900    0.0000 C   0  0  1  0  0  0
    6.6600   -1.6700    0.0000 C   0  0
    6.6243   -0.1704    0.0000 O   0  0
    7.9600   -2.5000    0.0000 C   0  0  2  0  0  0
    7.8900   -3.9900    0.0000 C   0  0
    9.1400   -4.8192    0.0000 O   0  0
    6.4900   -4.6600    0.0000 O   0  0
    6.7900   -6.0400    0.0000 C   0  0  1  0  0  0
    5.7900   -7.1200    0.0000 C   0  0  2  0  0  0
    5.4900   -8.6600    0.0000 C   0  0  1  0  0  0
    4.1500   -9.4100    0.0000 C   0  0  2  0  0  0
    2.8500   -8.8000    0.0000 C   0  0
    1.6253   -9.6661    0.0000 O   0  0
    2.6900   -7.1900    0.0000 C   0  0  1  0  0  0
    4.1300   -6.4700    0.0000 C   0  0
    4.0000   -4.8600    0.0000 C   0  0  2  0  0  0
    5.4500   -4.1900    0.0000 C   0  0  2  0  0  0
    6.3896   -5.3566    0.0000 O   0  0
    7.8727   -5.1266    0.0000 C   0  0  1  0  0  0
    8.8153   -6.2935    0.0000 C   0  0  1  0  0  0
   10.2972   -6.0606    0.0000 C   0  0  2  0  0  0
   10.8364   -4.6609    0.0000 C   0  0
    9.8939   -3.4940    0.0000 C   0  0  2  0  0  0
    8.4121   -3.7269    0.0000 O   0  0
   10.4332   -2.0943    0.0000 C   0  0
   11.2378   -7.2301    0.0000 N   0  0
   10.6966   -8.6290    0.0000 C   0  0
   12.7200   -6.9998    0.0000 C   0  0
    8.2761   -7.6932    0.0000 O   0  0
    2.7222   -5.6191    0.0000 O   0  0
    1.4010   -4.9089    0.0000 C   0  0
    4.0337   -3.3604    0.0000 C   0  0
    1.3765   -6.4655    0.0000 C   0  0
    4.2036  -10.9090    0.0000 C   0  0
    6.7300   -9.4400    0.0000 N   0  0
    7.8300   -8.6400    0.0000 C   0  0
    9.2489   -9.1266    0.0000 O   0  0
    7.4400   -7.2900    0.0000 O   0  0
    6.8087  -10.9379    0.0000 C   0  0
    8.1458  -11.6195    0.0000 C   0  0
    8.2251  -13.1182    0.0000 C   0  0
    9.5623  -13.7997    0.0000 C   0  0
    9.6416  -15.2985    0.0000 N   0  0
   10.8972  -16.0955    0.0000 C   0  0
   10.5068  -17.5438    0.0000 C   0  0
    9.0087  -17.6200    0.0000 N   0  0
    8.4733  -16.2188    0.0000 N   0  0
   11.4494  -18.7116    0.0000 C   0  0
   12.9396  -18.5909    0.0000 C   0  0
   13.7912  -19.8257    0.0000 C   0  0
   13.1477  -21.1806    0.0000 C   0  0
   11.6526  -21.3008    0.0000 C   0  0
   10.8009  -20.0661    0.0000 C   0  0
   11.0091  -22.6558    0.0000 N   0  0
    7.1935   -6.5908    0.0000 C   0  0
    8.2854   -5.8944    0.0000 C   0  0
    9.1582   -7.1143    0.0000 C   0  0
    9.2040   -3.3381    0.0000 C   0  0
    7.9936   -1.0004    0.0000 F   0  0
    4.0089   -1.9384    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  1
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 21 26  1  6
 26 27  1  0
 26 28  1  0
 20 29  1  1
 16 30  1  0
 30 31  1  0
 16 32  1  6
 14 33  1  6
 11 34  1  1
 10 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38  9  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 52 54  1  0
  9 55  1  6
  8 56  1  6
 56 57  1  0
  4 58  1  1
  4 59  1  0
  1 60  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17485

> <plate>
PLATE 003

> <well>
P9

> <supplier_cmpd_name>
Solithromycin

> <ctcr_id>
11185

> <supplier_cmpd_id>
T2331

> <smiles>
[C@@H]1(C(=O)[C@](C(=O)O[C@@H]([C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]1O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)(OC)C)C)C)N(C(=O)O2)CCCCn1cc(nn1)c1cccc(c1)N)C)CC)(C)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Solithromycin,CEM-101,CEM101,Solithera,OP-1068,OP1068,"CEM 101",760981-83-7,760981837,UNII-9U1ETH79CK,UNII9U1ETH79CK,"OP 1068",9U1ETH79CK,"Solithromycin (USAN:INN)",CHEMBL1232510,SCHEMBL19114493,GTPL
10859,EX-A2272,EXA2272,OPT-1068,OPT1068,ZINC95627834,AKOS032947334,"compound 3 (PMI",T2331}

> <pdid>
PD016180

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{25242512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    4.0451   -7.0250    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7932   -8.3203    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17486

> <plate>
PLATE 003

> <well>
P10

> <supplier_cmpd_name>
Procodazole

> <ctcr_id>
631

> <supplier_cmpd_id>
T0288

> <smiles>
OC(=O)CCc1[nH]c2ccccc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{immunostimulant}

> <synonyms>
{STL051172,AKOS005704227,"3-(1H-3,1-benzimidazol-3-ium-2-yl)propanoate","3(1H3,1benzimidazol3ium2yl)propanoate",Procodazole,23249-97-0,23249970,"2-Benzimidazolepropionic acid","2Benzimidazolepropionic
 acid","3-(1H-Benzimidazol-2-yl)propanoic acid","3(1HBenzimidazol2yl)propanoic acid","1H-Benzimidazole-2-propanoic acid","1HBenzimidazole2propanoic acid",Procodazol,Propazol,UNII-SG5IU7FD3R,UNIISG5IU7
FD3R,NSC3,T0288,S4408}

> <pdid>
PD000162

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{52957676,4739544,65708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 53  0  0  1  0            999 V2000
   -1.3072   -2.8927    0.0000 C   0  0  1  0  0  0
   -0.1547   -3.8529    0.0000 C   0  0  1  0  0  0
   -0.4100   -5.3311    0.0000 C   0  0  2  0  0  0
   -1.8178   -5.8490    0.0000 C   0  0
   -2.9702   -4.8888    0.0000 C   0  0  2  0  0  0
   -2.7149   -3.4107    0.0000 O   0  0
   -4.3780   -5.4068    0.0000 C   0  0
    0.7450   -6.2894    0.0000 N   0  0
    0.4937   -7.7682    0.0000 C   0  0
    2.1515   -5.7681    0.0000 C   0  0
    1.2530   -3.3350    0.0000 O   0  0
   -1.0487   -1.4143    0.0000 O   0  0
    0.3504   -0.9017    0.0000 C   0  0  2  0  0  0
    2.0850   -1.8666    0.0000 C   0  0  2  0  0  0
    3.0501   -0.7172    0.0000 C   0  0  1  0  0  0
    4.5282   -0.9774    0.0000 C   0  0  2  0  0  0
    5.4933    0.1720    0.0000 C   0  0
    5.1513    1.1117    0.0000 O   0  0
    6.9714   -0.0881    0.0000 O   0  0
    7.9365    1.0613    0.0000 C   0  0  1  0  0  0
    7.4235    2.4708    0.0000 C   0  0  2  0  0  0
    5.9454    2.7310    0.0000 C   0  0  1  0  0  0
    5.4323    4.1405    0.0000 C   0  0  2  0  0  0
    3.9542    4.4006    0.0000 N   0  0
    2.9891    3.2512    0.0000 C   0  0
    1.5110    3.5114    0.0000 C   0  0  1  0  0  0
    0.5459    2.3620    0.0000 C   0  0
    1.0590    0.9525    0.0000 C   0  0  1  0  0  0
    1.7689    2.2738    0.0000 O   0  0
    1.7478   -0.3800    0.0000 C   0  0
    0.9980    4.9209    0.0000 C   0  0
    6.3963    5.2897    0.0000 C   0  0
    5.3027    1.9648    0.0000 O   0  0
    6.8771    3.8678    0.0000 O   0  0
    8.8942    2.1760    0.0000 C   0  0
    9.4140    0.7976    0.0000 C   0  0
    9.9250   -0.6127    0.0000 C   0  0
    5.0413   -2.3869    0.0000 C   0  0
    2.0830    0.4305    0.0000 O   0  0
    0.6054    0.1678    0.0000 C   0  0  1  0  0  0
    0.0874    1.5755    0.0000 C   0  0
   -1.3907    1.8309    0.0000 C   0  0  2  0  0  0
   -2.3509    0.6785    0.0000 C   0  0  2  0  0  0
   -1.8330   -0.7293    0.0000 C   0  0  1  0  0  0
   -0.3549   -0.9846    0.0000 O   0  0
   -2.7932   -1.8817    0.0000 C   0  0
   -3.3363    0.8487    0.0000 O   0  0
   -2.8553    2.0469    0.0000 O   0  0
   -3.2467    2.9671    0.0000 C   0  0
   -0.4026    2.9594    0.0000 C   0  0
    2.3571   -3.3417    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  3  8  1  1
  8  9  1  0
  8 10  1  0
  2 11  1  6
  1 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 13  1  0
 28 29  1  1
 28 30  1  0
 26 31  1  1
 23 32  1  6
 22 33  1  6
 21 34  1  6
 21 35  1  0
 20 36  1  1
 36 37  1  0
 16 38  1  6
 15 39  1  6
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  1
 43 47  1  6
 42 48  1  0
 48 49  1  0
 42 50  1  1
 14 51  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17487

> <plate>
PLATE 003

> <well>
P11

> <supplier_cmpd_name>
Azathramycin

> <ctcr_id>
11214

> <supplier_cmpd_id>
T3265

> <smiles>
[C@@H]1([C@@H]([C@H](C[C@H](O1)C)N(C)C)O)O[C@@H]1[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]([C@@H]([C@H](NC[C@@H](C[C@]1(O)C)C)C)O)(O)C)CC)C)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(OC)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Azathramycin,"Azaerythromycin A",76801-85-9,76801859,UNII-4LSP9FJT5B,UNII4LSP9FJT5B,4LSP9FJT5B,"9-Deoxo-9a-aza-9a-homoerythromycin A","9Deoxo9aaza9ahomoerythromycin A","DESMETHYL AZITHROMYCIN","DD-Az
aerythromycin A","DDAzaerythromycin A",6-Demethylazithromycin,6Demethylazithromycin,desmethyl-azithromycin,desmethylazithromycin,10-Dihydro-10-deoxo-11-azaerythromyci,10Dihydro10deoxo11azaerythromyci,
T3265}

> <pdid>
PD012357

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{9810601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5265    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  1
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17488

> <plate>
PLATE 003

> <well>
P12

> <supplier_cmpd_name>
8-Gingerol

> <ctcr_id>
11968

> <supplier_cmpd_id>
T6S1684

> <smiles>
C(CC(=O)C[C@H](CCCCCCCCC)O)c1cc(c(cc1)O)OC

> <pd_targets>
{CYP2C19,CYP1A2,CYP2C9,CYP3A4,CYP2B6,CYP2C8,TRPA1,CYP2D6,CYP2A6,CYP2E1,HTR1A,LTA4H,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 fam
ily 3","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2B",
"Cytochrome P450 family 2D","Cytochrome P450 family 2A","Cytochrome P450 family 2E","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 2B6","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 2A6","Cytochrome P450 2E1","Serotonin receptor",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M
1 family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Transient Receptor P
otential channels","5-Hydroxytryptamine receptors","Peptidases and proteinases","MA: Metallo (M) Peptidases","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Biological oxidations","Metabolism of lipids","Ion channel transport","Signaling by GPCR","Phase I - Functionalization of compounds","
Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","TRP chann
els","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
","Biosynthesis of maresin-like SPMs","Serotonin receptors","Biosynthesis of aspirin-triggered D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0GINGERO,10-Gingerol,10Gingerol,23513-15-7,23513157,(10)-Gingerol,(10)Gingerol,(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone,(S)5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone,UNII-ND6Z
LI4J0V,UNIIND6ZLI4J0V,ND6ZLI4J0V,CHEMBL549472,CHEBI:81134,"(S)- 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone","(S) 5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone",MFCD01682694,5-hydroxy-1-
(4-hyd,5hydroxy1(4hyd,T6S1684,T3908,8-Gingerol}

> <pdid>
PD015674

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{168115}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 O   0  0
    4.3738    2.7955    0.0000 C   0  0
    5.4903    1.7938    0.0000 N   0  0
    4.6835    4.2632    0.0000 O   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  3
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17489

> <plate>
PLATE 003

> <well>
P13

> <supplier_cmpd_name>
Ronidazole

> <ctcr_id>
5081

> <supplier_cmpd_id>
T1647

> <smiles>
Cn1c(COC(N)=O)ncc1[N+]([O-])=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{HMS3715O12,ronidazole,7681-76-7,7681767,Ronidazol,Ridzol,"Ridzol P",Ridazole,Dugro,"(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate","(1Methyl5nitro1Himidazol2yl)methyl carbamate","(1-Methyl-5-ni
troimidazol-2-yl)methyl carbamate","(1Methyl5nitroimidazol2yl)methyl carbamate",Ronidazolum,Ronidazol-pharmachim,Ronidazolpharmachim,1H-Imidazole-2-methanol,1HImidazole2methanol,1-meth,1meth,T1647,150
1154,Prestw-1115,Ronidazole,RONIDAZOLE}

> <pdid>
PD001489

> <targets>
{Bacterial,Parasite}

> <classes>
{antiprotozoal,Anti-infection}

> <pubchem_cids>
{5094}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17490

> <plate>
PLATE 003

> <well>
P14

> <supplier_cmpd_name>
Pogostone

> <ctcr_id>
12117

> <supplier_cmpd_id>
T4S0867

> <smiles>
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pogostone,DHELWANGIN,23800-56-8,23800568,"2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-","2HPyran2one, 4hydroxy6methyl3(4methyl1oxopentyl)",4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-
pyran-2-one,4Hydroxy6methyl3(4methylpentanoyl)2Hpyran2one,4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one,4hydroxy6methyl3(4methyl1oxopentyl)2Hpyran2one,SCHEMBL131729,CHEBI:138756,DTXSID00,
T4S0867}

> <pdid>
PD087559

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{54695756}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17491

> <plate>
PLATE 003

> <well>
P15

> <supplier_cmpd_name>
Capitrol

> <ctcr_id>
3434

> <supplier_cmpd_id>
T0500

> <smiles>
Oc1c(I)cc(Cl)c2cccnc12

> <pd_targets>
{CYP1A2,LMNA,HIF1A,RORC,ALOX15,COMT,HDAC8,HDAC7,MAPT,KMT2A,MEN1,HPGD,TP53,OPRK1,BOTA,HDAC2,HDAC5,CA15,KDM4E,HTT,HSP90AA1,APE1,HDAC9,ALDH1A1,CYP3A4,APP,TGR,FFP,ALOX12,MAPK1,HDAC4,ALOX5,ALOX15B,ALD,SKA,
NR1I2,STAT6,MAPK14,ACE,AMPC,HSD17B10,MAPK3,ERBB2,PAX8,ADORA3,EGFR,LCK,FYN}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450",Protease,"Nuclear receptor",Oxidore
ductase,Transferase,Eraser,Reader,"Family A G protein-coupled receptor",Lyase,Kinase,"Cytochrome P450 family 1","Cysteine protease","Nuclear hormone receptor subfamily 1","Histone deacetylase",Bromodo
main,"Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1A","Cysteine protease CA clan","Nuclear hormone rec
eptor subfamily 1 group F","HDAC class I","HDAC class IIa","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Metallo protease MH clan","Cytochrome P450 
family 3A","CMGC protein kinase group","Cytochrome P450 1A1","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Opioid receptor","Metallo protease M27 family","Met
allo protease M18 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group 
I member 2",Hydrolase,"Small molecule receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Metallo protease M2 family","Tyrosine protein kinase EGFR family",
"Adenosine receptor","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Catecholamine turnover","Chromatin modifying enzymes","G protein-coupled receptors","Hea
t shock proteins","Kinases (EC 2.7.x.x)","CYP1 family","1F. Retinoic acid-related orphans",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","Prostaglandin synthases","Opioid receptors","1.14.11.- 
Histone demethylases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","1I. Vitamin D receptor-like receptors","Transcrip
tion factors","Peptidases and proteinases","Catalytic receptors","STAT transcription factors","MA: Metallo (M) Peptidases","Receptor kinases","Adenosine receptors","M2: Angiotensin-converting  (ACE an
d ACE2)","TK: Tyrosine kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Disease,"Immune System","Biological oxidations",Mitotic,"Cellular responses to str
ess","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cell Cycle Che
ckpoints","Infectious disease","Innate Immune System","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized p
roresolving mediators (SPMs)","Neurotransmitter clearance","Signaling by NOTCH1 in Cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and a
ctions of bacterial toxins","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Dopamine clearance from the synaptic cleft","Signaling by NOTCH1 HD+PEST Domain Mutants 
in Cancer","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Neurotoxicity of 
clostridium toxins","Transcriptional Regulation by TP53","G2/M Transition","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2",Xenobiotics,"Mitotic Anaphase
","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Enzymatic degradation of dopamine by COMT","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Post NMDA re
ceptor activation events","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MECP2 regulates neuronal receptors and channels","Toxicity of botulinum toxin type A (botA)","Reg
ulation of TP53 Activity","Regulation of MECP2 expression and activity","Centrosome maturation","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","RUNX2 regulates bone developmen
t","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Separation of Sister Chromatids","Ac
tivation of AMPK downstream of NMDARs","Stabilization of p53","Regulation of TP53 Activity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome",
"Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","RUNX2 regulates chondrocy
te maturation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP 
kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification","Fatty acid metabolism",SUMOylation,"Arachidonic acid metabolism","SUMO E3 ligases
 SUMOylate target proteins","Synthesis of 15-eicosatetraenoic acid derivatives","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Developmental Biology","S
ignal Transduction","Peptide hormone metabolism","Metabolism of amino acids and derivatives","Nervous system development","Signaling by GPCR","Cytosolic sensors of pathogen-associated DNA","Metabolism
 of Angiotensinogen to Angiotensins","Branched-chain amino acid catabolism","Axon guidance","GPCR ligand binding","GPCR downstream signalling","HIV Infection","STING mediated induction of host immune 
responses","Semaphorin interactions","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Host Interactions of HIV factors","STAT6-mediated induction of chemokines","Sema4D in semap
horin signaling","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D induced cell migrat
ion and growth-cone collapse","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signa
l transduction","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{antiseptic}

> <synonyms>
{130-26-7,130267,5-Chloro-7-iodoquinolin-8-ol,5Chloro7iodoquinolin8ol,Iodochlorhydroxyquin,Chinoform,5-Chloro-8-hydroxy-7-iodoquinoline,5Chloro8hydroxy7iodoquinoline,Chloroiodoquin,Chloroiodoquine,Vio
form,Iodochloroxyquinoline,Cliquinol,5-Chloro-7-iodo-8-quinolinol,5Chloro7iodo8quinolinol,Iodochlorohydroxyquinoline,Ch,T0500,T0876,T0701,T0513,1505114,Prestw-886,Capitrol,Clioquinol,Broxyquinoline,Io
doquinol,CLIOQUINOL}

> <pdid>
PD000622

> <targets>
{Antibiotic,Autophagy,Fungal,Mitophagy}

> <classes>
{antiseptic,antiamebic,Anti-infection,Autophagy}

> <pubchem_cids>
{2788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 59  0  0  1  0            999 V2000
    7.8184    8.9738    0.0000 C   0  0
    6.5225    9.7293    0.0000 C   0  0
    5.2191    8.9852    0.0000 C   0  0
    5.2123    7.4852    0.0000 O   0  0
    3.9226    9.7411    0.0000 O   0  0
    2.6192    8.9970    0.0000 C   0  0  1  0  0  0
    2.6150    7.4970    0.0000 C   0  0  2  0  0  0
    3.9119    6.7433    0.0000 C   0  0
    1.3138    6.7506    0.0000 O   0  0
    0.0168    7.5042    0.0000 C   0  0  2  0  0  0
    0.0211    9.0043    0.0000 C   0  0
    1.3222    9.7506    0.0000 C   0  0  2  0  0  0
    0.0079   10.4734    0.0000 C   0  0
    2.6405   10.4662    0.0000 O   0  0
   -1.2835    6.7548    0.0000 O   0  0
   -1.2856    5.2540    0.0000 C   0  0  2  0  0  0
    0.0108    4.4995    0.0000 C   0  0  1  0  0  0
    1.3124    5.2450    0.0000 C   0  0
    0.0056    2.9995    0.0000 O   0  0
   -1.2961    2.2539    0.0000 C   0  0  1  0  0  0
   -1.2982    0.7531    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.3013   -2.2478    0.0000 O   0  0
   -2.5993   -1.4959    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0  2  0  0  0
    1.2969   -3.7508    0.0000 O   0  0
   -0.0039   -4.4994    0.0000 C   0  0
   -1.3016   -3.7471    0.0000 O   0  0
   -0.0070   -6.0002    0.0000 C   0  0
   -1.3071   -6.7484    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000   -2.2500    0.0000 C   0  0  2  0  0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  2  0  0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.2671   -0.3977    0.0000 C   0  0
    3.7447   -0.1350    0.0000 C   0  0
    4.7113   -1.2821    0.0000 O   0  0
   -2.5925    3.0085    0.0000 C   0  0  2  0  0  0
   -3.8941    2.2631    0.0000 O   0  0
   -2.5873    4.5085    0.0000 C   0  0  1  0  0  0
   -3.8860    5.2607    0.0000 N   0  0
   -5.1865    4.5134    0.0000 C   0  0
   -3.8834    6.7607    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  1  6
 12 14  1  0
 10 15  1  1
 16 15  1  6
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 22 21  1  1
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 22  1  0
 48 49  1  6
 49 50  1  0
 50 51  2  0
 20 52  1  0
 52 53  1  6
 52 54  1  0
 54 16  1  0
 54 55  1  1
 55 56  1  0
 55 57  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17492

> <plate>
PLATE 003

> <well>
P16

> <supplier_cmpd_name>
Midecamycin

> <ctcr_id>
11307

> <supplier_cmpd_id>
T5037

> <smiles>
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]2[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]2CC=O)[C@H](O)[C@H]3N(C)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{35457-80-8,35457808,ZINC299808959,T5037,Midecamycin}

> <pdid>
PD014477

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{443948}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    6.2131   -0.5115    0.0000 C   0  0
    6.3863   -2.0014    0.0000 C   0  0  1  0  0  0
    5.4921   -3.1605    0.0000 C   0  0  2  0  0  0
    3.9989   -3.3121    0.0000 N   0  0
    3.1203   -2.0953    0.0000 C   0  0
    3.7348   -0.7270    0.0000 O   0  0
    1.6271   -2.2470    0.0000 C   0  0
    1.0150   -3.6174    0.0000 N   0  0
    1.8950   -4.8332    0.0000 O   0  0
    1.2829   -6.2035    0.0000 C   0  0
   -0.2091   -6.3581    0.0000 C   0  0
    0.4029   -4.9888    0.0000 C   0  0
    2.1629   -7.4193    0.0000 C   0  0
    3.6549   -7.2647    0.0000 O   0  0
    1.5511   -8.7889    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    6.6050   -4.1115    0.0000 C   0  0
    6.7410   -5.6053    0.0000 O   0  0
    7.5507   -2.9471    0.0000 N   0  0
    9.0375   -2.7930    0.0000 S   0  0
    9.6491   -1.4234    0.0000 O   0  0
    9.9181   -4.0073    0.0000 O   0  0
   10.5294   -2.6377    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 16  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17493

> <plate>
PLATE 003

> <well>
P17

> <supplier_cmpd_name>
Aztreonam

> <ctcr_id>
4065

> <supplier_cmpd_id>
T1029

> <smiles>
C[C@H]1[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c2csc(N)n2)C(=O)N1[S](O)(=O)=O

> <pd_targets>
{IMPA1,BLAACC-4,AMPC,"BLA LAT-2",BLAPER-2,MRCA,DACA,DACB,DACC,FTSI,MRCB,MRDA,PBPC}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,"Inositol phosphate turnover","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Inositol phosphate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW18,SQ-26776,SQ26776,78110-38-0,78110380,Primbactam,aztreonam,Azactam,SQ-28429,SQ28429,Azthreonam,MFCD00072145,NSC646279,CHEMBL158,"SQ 26776",UNII-G2B4VE5GH8,UNIIG2B4VE5GH8,NSC-646279,C13H17N5O8S
2,G2B4VE5GH8,CHEBI:161680,"Squibb 26776",SR-01000841814,SR01000841814,"Aztreonam (Azactam, Cayston)",Azetre,T1029,Prestw-185,Aztreonam}

> <pdid>
PD000615

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{9568617,5742832}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    8.9445    3.7607    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  2  0  0  0
    2.4003    6.5149    0.0000 N   0  0
    2.6386    7.9967    0.0000 C   0  0
    1.4749    8.9431    0.0000 O   0  0
    4.0407    8.5321    0.0000 N   0  0
    5.2752    7.7026    0.0000 C   0  0
    6.4445    8.6421    0.0000 C   0  0
    5.9123   10.0445    0.0000 N   0  0
    4.4140    9.9717    0.0000 C   0  0
    3.4676   11.1354    0.0000 O   0  0
   -0.1661    6.9264    0.0000 C   0  0
    0.0695    8.4079    0.0000 C   0  0
   -1.0956    9.3527    0.0000 C   0  0
   -2.4963    8.8161    0.0000 C   0  0
   -2.7320    7.3348    0.0000 C   0  0
   -1.5670    6.3899    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29  6  1  0
 29 30  1  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2   1   1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17494

> <plate>
PLATE 003

> <well>
P18

> <supplier_cmpd_name>
Azlocillin sodium

> <ctcr_id>
6023

> <supplier_cmpd_id>
T0049

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AZLOCILLIN SODIUM","Azlocillin sodium salt",SPECTRUM1503101,HMS500A18,HMS1570F03,HMS1922E13,HMS2092J12,CCG-39300,CCG39300,1503101}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23682222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    5.0987   -0.7518    0.0000 K   0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17495

> <plate>
PLATE 003

> <well>
P19

> <supplier_cmpd_name>
Potassium guaiacolsulfonate

> <ctcr_id>
10967

> <supplier_cmpd_id>
T3267

> <smiles>
[K+].COc1c(O)ccc(c1)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Potassium 4-Hydroxy-3-methoxybenzenesulfonate","Potassium 4Hydroxy3methoxybenzenesulfonate","potassium 4-hydroxy-3-methoxybenzene-1-sulfonate","potassium 4hydroxy3methoxybenzene1sulfonate",UNII-ZL9G
A44H2A,UNIIZL9GA44H2A,"Potassium 4-guaiacolsulfonate","Potassium 4guaiacolsulfonate",16241-25-1,16241251,ZL9GA44H2A,"potassium guaiacolsulfonate","Monopotassium 4-hydroxy-3-methoxybenzenesu","Monopota
ssium 4hydroxy3methoxybenzenesu",T0284,Sulfogaiacol}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23679005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4983   -0.7520    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4975   -2.2518    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 Cl  0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 14 24  2  0
 24  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17496

> <plate>
PLATE 003

> <well>
P20

> <supplier_cmpd_name>
Clofoctol

> <ctcr_id>
3508

> <supplier_cmpd_id>
T1134

> <smiles>
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1

> <pd_targets>
{KMT2A,TP53,USP2,RORC,MEN1,MAPT,CYP3A4,CASP1,MAPK1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,Protease,"Nuclear receptor","Cytochrome P450",Kinase,Bromodomain,"Cysteine protease","Nuclear hormone receptor su
bfamily 1","Cytochrome P450 family 3","Protein Kinase","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CD clan","CMGC protein 
kinase group","Cysteine protease C1A family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","CMGC protein k
inase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cys
teine (C) Peptidases","1F. Retinoic acid-related orphans","CYP3 family","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","C19: Ubiquitin-specific protease","C14: Caspase",
"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabol
ism of lipids","Innate Immune System","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized prore
solving mediators (SPMs)","Toll-like Receptor Cascades","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Transcriptional regulatio
n by RUNX3","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","RUNX1 regulates genes involved in megakaryocyte differentia
tion and platelet function","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Biosynthes
is of maresins","TP53 Regulates Transcription of Cell Death Genes","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Regulation of TP53 Expression and Degradation","Activation of AM
PK downstream of NMDARs","Biosynthesis of maresin-like SPMs","TP53 Regulates Transcription of Caspase Activators and Caspases","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1"
,"Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{clofoctol,37693-01-9,37693019,Octofene,"Clofoctol (INN)",UNII-704083NI0R,UNII704083NI0R,"alpha-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol","alpha(2,4Dichlorophenyl)4(1,1,3,3tetramethy
lbutyl)ocresol","2-((2,4-Dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol","2((2,4Dichlorophenyl)methyl)4(1,1,3,3tetramethylbutyl)phenol",2-((2,2((2,4-dichlorophenyl)methyl)-4-(2,4dichlorophe
nyl)methyl)4(2,4,4-trime,4trime,T1134,1503206,Clofoctol,CLOFOCTOL}

> <pdid>
PD001051

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{2799}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  1  0            999 V2000
    8.8995   -1.1258    0.0000 Cl  0  5
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8976   -0.7500    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0  2  0  0  0
  -10.3988    1.4774    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0  2  0  0  0
   -7.7851   -3.0136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3995   -1.1258    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17497

> <plate>
PLATE 003

> <well>
P21

> <supplier_cmpd_name>
Amorolfine hydrochloride

> <ctcr_id>
7573

> <supplier_cmpd_id>
T0187

> <smiles>
[Cl-].CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1.[H+]

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{"amorolfine hydrochloride","Amorolfine HCl",78613-38-4,78613384,Loceryl,"Amorolfine (hydrochloride)",amorolfin,UNII-741YH7379H,UNII741YH7379H,"amorolfine  hydrochloride","Amorolfine hydrochloride (JA
N)",741YH7379H,Locetar,Odenil,"78613-38-4 (HCl)","78613384 (HCl)",106614-68-0,106614680,"Amorolfine h",T0187,S1676,"Amorolfine hydrochloride"}

> <pdid>
PD013326

> <targets>
{Others,Antibiotic,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{50986744,54259}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    3.9253   -2.6998    0.0000 C   0  0
    3.1233   -3.2970    0.0000 C   0  0
    3.2980   -4.7868    0.0000 O   0  0
    1.7453   -2.7022    0.0000 O   0  0
    1.5700   -1.2100    0.0000 C   0  0
    2.7900   -0.3700    0.0000 C   0  0
    2.4500    1.6300    0.0000 C   0  0
    1.1200    2.2500    0.0000 C   0  0
    0.0000    1.2800    0.0000 C   0  0
    0.2300   -0.7200    0.0000 C   0  0
   -0.7600   -1.4100    0.0000 C   0  0
   -1.7600   -1.4100    0.0000 C   0  0
   -2.7600   -0.7200    0.0000 C   0  0
   -2.7600    1.2800    0.0000 C   0  0
   -1.4300    1.9100    0.0000 C   0  0
   -0.1175    2.6362    0.0000 C   0  0
   -2.7619    2.6000    0.0000 O   0  0
   -4.3200    1.6300    0.0000 C   0  0
   -5.4300    0.5900    0.0000 C   0  0
   -4.5400   -1.2100    0.0000 C   0  0
   -3.6491   -2.4168    0.0000 C   0  0
   -6.0337   -1.3479    0.0000 C   0  0
   -5.5400    1.7700    0.0000 O   0  0
   -3.0103   -2.1990    0.0000 O   0  0
   -2.2061   -2.8421    0.0000 O   0  0
    1.0900   -2.6500    0.0000 C   0  0
    3.5400   -1.0700    0.0000 C   0  0
    4.4080    0.1533    0.0000 C   0  0
    3.9652   -1.9751    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 18  1  0
 13 24  1  0
 12 25  1  0
 10 26  1  0
 26 27  1  0
 27  6  1  0
 27 28  1  0
 27 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17498

> <plate>
PLATE 003

> <well>
P22

> <supplier_cmpd_name>
Rhodojaponin V

> <ctcr_id>
12118

> <supplier_cmpd_id>
T4S0528

> <smiles>
CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rhodojaponin V",37720-86-8,37720868,Rhodojaponin-V,RhodojaponinV,"5,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl acetate","5,6,10,16tetrahydroxy2,3epoxygrayanotoxan14yl acetate",DTXSID90958763,H
Y-N2154,HYN2154,CS-0019454,CS0019454,FT-0775638,FT0775638,T4S0528}

> <pdid>
PD098763

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{169961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0  2  0  0  0
   -6.3937    3.2007    0.0000 N   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5125    1.0724    0.0000 C   0  0
   -9.5692    0.0078    0.0000 C   0  0
   -9.1756   -1.4396    0.0000 C   0  0
   -7.7253   -1.8225    0.0000 C   0  0
   -6.6686   -0.7579    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
  8 20  1  0
 20  4  1  0
 20 21  2  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17499

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
Cephradine

> <ctcr_id>
4050

> <supplier_cmpd_id>
T0199

> <smiles>
CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O

> <pd_targets>
{SLC15A2,SLC15A1,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,MAPT,KMT2A,MEN1,KDM4E,ALD,BLM}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other cytosolic protein","Epigenetic regulator","Electrochemical transporter",Protease,Reader,Eraser,"SLC superfamily of solute carriers","Serine protease",Bromodomain,"Lysine dem
ethylase","SLC15 family of peptide transporters","Serine protease SE clan","Serine protease unclassified","Jumonji domain-containing","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","SLC15 family of peptide transporters","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Transport of inorganic cations/anions and amino acids/oligopeptides","
Neurotransmitter receptors and postsynaptic signal transmission","Proton/oligopeptide cotransporters","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor activation events","Act
ivation of AMPK downstream of NMDARs","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR throug
h Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{Spectrum_001279,Spectrum001279,Spectrum-001279,"Spectrum 001279",Spectrum2_001234,Spectrum2001234,Spectrum2-001234,"Spectrum2 001234",Spectrum3_000334,Spectrum3000334,Spectrum3-000334,"Spectrum3 0003
34",Spectrum4_000271,Spectrum4000271,Spectrum4-000271,"Spectrum4 000271",Spectrum5_000673,Spectrum5000673,Spectrum5-000673,"Spectrum5 000673",BSPBio_001967,BSPBio001967,BSPBio-001967,"BSPBio 001967",K
BioGR_000762,KBioGR000762,KBioGR-000762,"KBioGR 000762",KBioSS_001759,KBioSS001759,KBioSS-001759,"KBioSS 001759",SPECTRUM1500168,SPBio_001108,SPBio001108,SPBio-001108,"SPBio 001108",CHEMBL3039443,SCHE
MBL16072830,KBio2_001759,KBio2001759,KBio2-001759,"KBio2 001759",KBio2_004327,KBio2004327,KBio2-004327,"KBio2 004327",KBio2_006895,KBio2006895,KBio2-006895,"KBio2 006895",KBio3_001187,KBio3001187,KBio
3-001187,"KBio3 001187",HMS1920,T0199,1500168,Cephradine,CEPHRADINE}

> <pdid>
PD002436

> <targets>
{Antibiotic,Bacterial,TOPK}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{6710679}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17500

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
L-(-)-Fucose

> <ctcr_id>
16219

> <supplier_cmpd_id>
TJO2691

> <smiles>
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Desoxygalactose,L-(-)-Fucose,L-Galactomethylose,HY-N1480,(-)-Fucose,(-)-Fucose}

> <pdid>
PD018371

> <targets>
{Endogenous Metabolite,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    8.7484    1.1966    0.0000 Na  0  3
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0
   -3.4910    2.4366    0.0000 N   0  0
   -3.8776    3.8868    0.0000 C   0  0
   -2.8152    4.9458    0.0000 O   0  0
   -5.3265    4.2780    0.0000 C   0  0
   -6.3873    3.2162    0.0000 O   0  0
   -5.9990    1.7665    0.0000 C   0  0
   -7.0592    0.7053    0.0000 O   0  0
   -5.7131    5.7282    0.0000 C   0  0
   -7.1607    6.1213    0.0000 C   0  0
   -7.5442    7.5714    0.0000 C   0  0
   -6.4800    8.6286    0.0000 C   0  0
   -5.0324    8.2356    0.0000 C   0  0
   -4.6490    6.7854    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  5
    3.8983    0.7459    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 16 30  1  0
 30 12  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  2  0
M  CHG  2   1   1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17501

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Cefamandole nafate

> <ctcr_id>
6075

> <supplier_cmpd_id>
T4992

> <smiles>
[Na+].Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cefamandole (nafate)","Cefamandole formate sodium;Cephamandole nafate","Cefamandole formate sodium salt",cefa-mandol-nafat,cefamandolnafat,C19H17N6NaO6S2,SPECTRUM1502041,CHEMBL1484057,HMS501D18,HMS1
921H06,HMS2092B06,BCP10739,CCG-39226,CCG39226,NCGC00094951-0,NCGC000949510,T4992,1502041,"Cefamandole nafate","CEFAMANDOLE NAFATE"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23669253}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17502

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
L-Kynurenine

> <ctcr_id>
3341

> <supplier_cmpd_id>
T4928

> <smiles>
NC(CC(=O)c1ccccc1N)C(O)=O

> <pd_targets>
{ALD,RORC,FFP,MAPT,KDM4E,KYNU,AHR,HCAR3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Transferase,Eraser,Hydrolase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Membrane receptor","Family A G protein-coupled receptor","Small molecule recepto
r (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Chromatin modifying enzymes","Aryl hydrocarbon receptor","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","G
 protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidat
ions","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Tryptophan catabolism","Phase I - Functionalization of compounds","Transcriptional regulation b
y RUNX3","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Endogenous sterols","Activation of AMPK downstream of NMDARs","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding
 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{kynurenine,343-65-7,343657,dl-Kynurenine,dlKynurenine,"2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid","2Amino4(2aminophenyl)4oxobutanoic acid",3-Anthraniloylalanine,3Anthraniloylalanine,3-Anthraniloyl
-DL-alanine,3AnthraniloylDLalanine,Kynurenin,"alpha-2-Diamino-gamma-oxobenzenebutyric acid","alpha2Diaminogammaoxobenzenebutyric acid","Alanine, 3-anthraniloyl-","Alanine, 3anthraniloyl",CHEBI:28683,"
Benzenebutanoic ac",T3011,T4928,1500879,Kynurenine,L-Kynurenine,KYNURENINE}

> <pdid>
PD001537

> <targets>
{Aryl Hydrocarbon Receptor,Endogenous Metabolite}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{846,25245862}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    2.2393   -0.8531    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6449    3.9681    0.0000 O   0  0
   -3.5690    1.8414    0.0000 N   0  0
   -4.1052    3.2432    0.0000 C   0  0
   -3.1595    4.4075    0.0000 O   0  0
   -5.5872    3.4806    0.0000 C   0  0
   -6.1234    4.8824    0.0000 C   0  0
   -7.5632    5.2548    0.0000 C   0  0
   -7.6369    6.7530    0.0000 S   0  0
   -6.2348    7.2861    0.0000 C   0  0
   -5.2946    6.1173    0.0000 C   0  0
   -6.5310    2.3137    0.0000 C   0  0
   -5.9935    0.9133    0.0000 O   0  0
   -8.0126    2.5480    0.0000 O   0  5
    2.6375    0.8603    0.0000 C   0  0
    2.9472    2.3279    0.0000 O   0  0
    3.7540   -0.1415    0.0000 O   0  5
    0.1196   -2.3934    0.0000 C   0  0
    8.7545    2.4519    0.0000 Na  0  3
    6.2545    2.4519    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 14  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
  2 25  1  0
M  CHG  4  21  -1  24  -1  26   1  27   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17503

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
Ticarcillin disodium

> <ctcr_id>
1054

> <supplier_cmpd_id>
T1063

> <smiles>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ticarcillin disodium salt","TICARCILLIN DISODIUM",4697-14-7,4697147,29457-07-6,29457076,"Ticarcillin (sodium)",SCHEMBL4935403,AKOS025402077,AC-4338,AC4338,VA11873,VA11874,DB-070767,DB070767,A-8642,A
8642,T1063,S3193,"Ticarcillin disodium","Ticarcillin sodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17504

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
3-Hydroxybutyric acid

> <ctcr_id>
12120

> <supplier_cmpd_id>
T4947

> <smiles>
CC(O)CC(O)=O

> <pd_targets>
{AMPC,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{HCAR2}

> <broad_moa>
{}

> <synonyms>
{"HYDROXYBUTYRIC ACI","3-hydroxybutyric acid","3hydroxybutyric acid","3-hydroxybutanoic acid","3hydroxybutanoic acid",300-85-6,300856,"Butanoic acid, 3-hydroxy-","Butanoic acid, 3hydroxy","beta-Hydrox
ybutyric acid","betaHydroxybutyric acid","DL-beta-Hydroxybutyric acid","DLbetaHydroxybutyric acid",beta-Hydroxybuttersaeure,betaHydroxybuttersaeure,"3 HBA",3-Hydroxybuttersaeure,3Hydroxybuttersaeure,"
beta-Hydroxy-n-butyric acid","betaHydroxynbutyric acid",625,T4947,"3-Hydroxybutyric acid"}

> <pdid>
PD048557

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{441}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4896    3.7585    0.0000 C   0  0
   -6.4844    5.2585    0.0000 C   0  0
   -5.1828    6.0040    0.0000 C   0  0
   -3.8864    5.2495    0.0000 C   0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5825    5.9927    0.0000 C   0  0
   -1.2871    5.2364    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 12  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17505

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
Ononin

> <ctcr_id>
12121

> <supplier_cmpd_id>
T6S0270

> <smiles>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

> <pd_targets>
{IL2,RAB9A,NPC1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Transporter,Hydrolase}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Transport of small molecules","RNA Polymerase II Transcription","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clear
ance","Generic Transcription Pathway","Rho GTPase cycle","Plasma lipoprotein clearance","Transcriptional regulation by RUNX1","RHOBTB GTPase Cycle","LDL clearance","RUNX1 and FOXP3 control the develop
ment of regulatory T lymphocytes (Tregs)","RHOBTB3 ATPase cycle"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ononin,486-62-4,486624,Ononoside,"3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside","3(4methoxyphenyl)4oxo4Hchromen7yl hexopyranoside",formononetin-7-O-glucoside,formononetin7Oglucoside,"Form
ononetin 7-O-beta-D-glucopyranoside","Formononetin 7ObetaDglucopyranoside",Formononetin-7-glucoside,Formononetin7glucoside,Ononin?,Oprea1_111850,Oprea1111850,Oprea1-111850,"Oprea1 111850",Oprea1_69737
3,Oprea1697373,Oprea1-697373,"Oprea1 697373",MLS001194859,SCHEMBL13169519,HMS2,T6S0270}

> <pdid>
PD052373

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{3733033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17506

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
4-ACETAMIDOBUTYRIC ACID

> <ctcr_id>
12122

> <supplier_cmpd_id>
T4728

> <smiles>
CC(=O)NCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACETAMIDOBUTYRIC ACI","4-Acetamidobutyric acid","4Acetamidobutyric acid","4-acetamidobutanoic acid","4acetamidobutanoic acid",3025-96-5,3025965,"4-(Acetylamino)butanoic acid","4(Acetylamino)butanoic
 acid","N-Acetyl-4-aminobutyric acid","NAcetyl4aminobutyric acid","N-Acetyl-4-aminobutanoic acid","NAcetyl4aminobutanoic acid",4-Acetamidobutanoate,4Acetamidobutanoate,"Butanoic acid, 4-(acetylamino)-
","Butanoic acid, 4(acetylamino)",N-Acetyl-gamma-am,NAcetylgammaam,T4728,"4-ACETAMIDOBUTYRIC ACID"}

> <pdid>
PD063936

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{18189}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
   -0.0280    4.1933    0.0000 O   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -3.5811    2.4919    0.0000 C   0  0
   -3.1932    1.0296    0.0000 C   0  0
   -1.6712    0.6715    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  2  0  0  0
    0.6864    1.6712    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
    3.1782   -1.1340    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    1.0296   -3.2230    0.0000 C   0  0
    0.6864   -1.6712    0.0000 N   0  0
   -0.7311   -1.6712    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17507

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
Thermopsine

> <ctcr_id>
5012

> <supplier_cmpd_id>
T3S0970

> <smiles>
O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]4CCCCN4C3

> <pd_targets>
{KDM4E}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thermopsine,486-90-8,486908,(-)-Thermopsine,()Thermopsine,Thermospine,MLS000737996,"THERMOPSINE,1-","THERMOPSINE,1",SMR000393674,l-Thermopsine,lThermopsine,NSC21725,"NSC 21725","Thermopsine (8CI)",Op
era_ID_848,OperaID848,Opera-ID-848,"Opera ID 848",SCHEMBL564928,"1,2-Benzenediol, 4-ethynyl-","1,2Benzenediol, 4ethynyl",CHEMBL1324708,SCHEMBL14476112,HMS2753N0,T3S0970}

> <pdid>
PD087441

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{638234}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 63  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -22.0974    0.7129    0.0000 C   0  0
  -20.8042    2.9668    0.0000 C   0  0
  -22.1055    3.7145    0.0000 C   0  0
  -22.1096    5.2153    0.0000 C   0  0
  -23.4109    5.9631    0.0000 C   0  0
  -24.7081    5.2100    0.0000 C   0  0
  -23.4149    7.4639    0.0000 C   0  0
  -24.7162    8.2116    0.0000 C   0  0
  -24.7203    9.7124    0.0000 C   0  0
  -26.0216   10.4602    0.0000 C   0  0
  -27.3188    9.7071    0.0000 C   0  0
  -26.0256   11.9610    0.0000 C   0  0
  -27.3269   12.7087    0.0000 C   0  0
  -27.3310   14.2095    0.0000 C   0  0
  -28.6322   14.9573    0.0000 C   0  0
  -29.9295   14.2042    0.0000 C   0  0
  -28.6363   16.4581    0.0000 C   0  0
  -29.9376   17.2058    0.0000 C   0  0
  -29.9416   18.7066    0.0000 C   0  0
  -31.2429   19.4544    0.0000 C   0  0
  -32.5402   18.7013    0.0000 C   0  0
  -31.2470   20.9552    0.0000 C   0  0
  -32.5483   21.7029    0.0000 C   0  0
  -32.5523   23.2037    0.0000 C   0  0
  -33.8536   23.9514    0.0000 C   0  0
  -35.1509   23.1984    0.0000 C   0  0
  -33.8577   25.4523    0.0000 C   0  0
  -35.1590   26.2000    0.0000 C   0  0
  -35.1630   27.7008    0.0000 C   0  0
  -36.4643   28.4485    0.0000 C   0  0
  -36.4684   29.9485    0.0000 C   0  0
  -37.7616   27.6955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17508

> <plate>
PLATE 004

> <well>
A12

> <supplier_cmpd_name>
Coenzyme Q10

> <ctcr_id>
2859

> <supplier_cmpd_id>
T2796

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C

> <pd_targets>
{LMNA,NDUFV3,SDHA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","M Phase","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat producti
on by uncoupling proteins.","Pyruvate metabolism and Citric Acid (TCA) cycle","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Mitotic Anaphase","Complex I biogenesis","Nuclear Envelo
pe (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{UBIDECARENEONE,Spectrum5_000338,Spectrum5000338,Spectrum5-000338,"Spectrum5 000338",BSPBio_002745,BSPBio002745,BSPBio-002745,"BSPBio 002745",CCG-39039,CCG39039,SDCCGMLS-0066808.P001,SDCCGMLS0066808.P
001,NCGC00095322-01,NCGC0009532201,NCGC00095322-02,NCGC0009532202,SR-05000002787,SR05000002787,SR-05000002787-1,SR050000027871,T2796,1504013,"Coenzyme Q10"}

> <pdid>
PD000769

> <targets>
{Endogenous Metabolite,Ferroptosis,Reactive Oxygen Species}

> <classes>
{cardiovascular agent,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{6857782}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.8949   -4.8318    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
    0.0031    2.7742    0.0000 N   0  0
    1.3039    3.5228    0.0000 C   0  0
    1.3070    5.0236    0.0000 C   0  0
    2.5206    5.8834    0.0000 C   0  0
    2.0571    7.3100    0.0000 C   0  0
    0.5571    7.3100    0.0000 C   0  0
    0.0935    5.8834    0.0000 O   0  0
   -0.3261    8.5203    0.0000 N   0  3
   -1.8176    8.3614    0.0000 O   0  0
    0.2816    9.8917    0.0000 O   0  5
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19  4  1  0
M  CHG  2  14   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17509

> <plate>
PLATE 004

> <well>
A13

> <supplier_cmpd_name>
Nifuratel

> <ctcr_id>
11099

> <supplier_cmpd_id>
T1526

> <smiles>
CSCC1CN(/N=C/c2ccc(o2)[N+](=O)[O-])C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{NIFURATEL,4936-47-4,4936474,SCHEMBL1649685,AKOS026750134,A827706,Q3876717,"Nifuratel,5-Methylthiomethyl-3-(5-nitrofurfurylideneamino)-2-oxazolidone","Nifuratel,5Methylthiomethyl3(5nitrofurfurylidenea
mino)2oxazolidone",T1526,Nifuratel}

> <pdid>
PD012329

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6507267}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17510

> <plate>
PLATE 004

> <well>
A14

> <supplier_cmpd_name>
L-Pipecolic acid

> <ctcr_id>
12123

> <supplier_cmpd_id>
T4762

> <smiles>
OC(=O)[C@@H]1CCCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PIPECOLIC ACI","l-Pipecolic acid","lPipecolic acid",3105-95-1,3105951,"(S)-Piperidine-2-carboxylic acid","(S)Piperidine2carboxylic acid","l(-)-pipecolinic acid","l()pipecolinic acid",L-Homoproline,L
Homoproline,h-hopro-oh,hhoprooh,L-pipecolate,Lpipecolate,"L-Pipecolinic acid","LPipecolinic acid","(2S)-piperidine-2-carboxylic acid","(2S)piperidine2carboxylic acid","(l)-pipecolic acid","(l)pipecoli
c acid","2-Piperidinecarboxylic acid","2Piperidinecarboxylic acid",(2,T4762,T4819,"L-Pipecolic acid","Pipecolinic acid"}

> <pdid>
PD098800

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0  2  0  0  0
   -6.3937    3.2007    0.0000 N   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5125    1.0724    0.0000 C   0  0
   -9.5692    0.0078    0.0000 C   0  0
   -9.1756   -1.4396    0.0000 C   0  0
  -10.2323   -2.5042    0.0000 O   0  0
   -7.7253   -1.8225    0.0000 C   0  0
   -6.6686   -0.7579    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21  4  1  0
 21 22  2  0
  3 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17511

> <plate>
PLATE 004

> <well>
A15

> <supplier_cmpd_name>
Cefadroxil

> <ctcr_id>
561

> <supplier_cmpd_id>
T0366

> <smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(O)=O

> <pd_targets>
{SLC22A8,SLC15A2,SLC22A6,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP3,PBPA,PBP1B,PENA,MAPT,KMT2A,MEN1,ALD}

> <pathway_gtopdb>
{Transporter,Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator","Electrochemical transporter",Protease,Reader,"SLC superfamily of solute carriers","Serine protease",Bromodo
main,"SLC22 family of organic cation and anion transporters","SLC15 family of peptide transporters","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","SLC15 family of peptide transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Transport of bile salts and organic acids","metal ions and amine compo
unds","Transport of inorganic cations/anions and amino acids/oligopeptides","Neurotransmitter receptors and postsynaptic signal transmission","Organic cation/anion/zwitterion transport","Proton/oligop
eptide cotransporters","Activation of NMDA receptors and postsynaptic events","Organic anion transport","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{SLC15A1,SLC15A2,SLC22A6,SLC22A8}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{cefadroxil,50370-12-2,50370122,Cephadroxil,"Cefadroxil anhydrous",D-Cefadroxil,DCefadroxil,Cefadroxilo,Cefadroxilum,BL-S578,BLS578,66592-87-8,66592878,UNII-Q525PA8JJB,UNIIQ525PA8JJB,CHEBI:3479,CDX,Q5
25PA8JJB,Oracefal,DSSTox_CID_2749,DSSToxCID2749,DSSTox-CID-2749,"DSSTox CID 2749","Cefadroxil, 95-105","Cefadroxil, 95105",DSSTox_RID_76714,DSSToxRID76714,DSSTox-RID-76714,"DSSTox RID 76714",DSSTox_GS
ID_22749,DSSToxGSID22749,DSSTox-GSID-22749,"DSSTox GSID 22749","MJF 11",T0366,Prestw-434,Cefadroxil}

> <pdid>
PD002441

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{47965,6560167}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17512

> <plate>
PLATE 004

> <well>
A16

> <supplier_cmpd_name>
2-Oxoadipic acid

> <ctcr_id>
12124

> <supplier_cmpd_id>
T4921

> <smiles>
OC(=O)CCCC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OXOADIPIC ACI","2-Oxoadipic acid","2Oxoadipic acid","2-Oxohexanedioic acid","2Oxohexanedioic acid",2-oxoadipate,2oxoadipate,"alpha-Ketoadipic acid","alphaKetoadipic acid",3184-35-8,3184358,"Oxoadipi
c acid","2-Oxo-hexanedioic acid",2-ketoadipate,2ketoadipate,"2-Ketoadipic acid","2Ketoadipic acid","alpha-Oxoadipic acid","alphaOxoadipic acid","Hexanedioic acid, 2-oxo-","Hexanedioic acid, 2oxo",Oxoa
dipate,2-keto-ad,2ketoad,T4921}

> <pdid>
PD050354

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{71}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    6.3990    0.1833    0.0000 Na  0  3
    3.8716   -8.2615    0.0000 N   0  0
    2.5765   -7.5048    0.0000 C   0  0
    1.2738   -8.2484    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  3
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0
   -3.4910    2.4366    0.0000 N   0  0
   -3.8776    3.8868    0.0000 C   0  0
   -2.8152    4.9458    0.0000 O   0  0
   -5.3265    4.2780    0.0000 C   0  0
   -5.7131    5.7282    0.0000 C   0  0
   -7.1607    6.1213    0.0000 C   0  0
   -7.5442    7.5714    0.0000 C   0  0
   -6.4800    8.6286    0.0000 C   0  0
   -5.0324    8.2356    0.0000 C   0  0
   -4.6490    6.7854    0.0000 C   0  0
   -6.3873    3.2162    0.0000 S   0  0
   -7.4479    2.1556    0.0000 O   0  5
   -5.9993    1.7673    0.0000 O   0  0
   -7.8362    3.6042    0.0000 O   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  5
    3.8983    0.7459    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 16 31  1  0
 31 12  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  2  0
  8 36  1  0
 36 37  2  0
 37  5  1  0
M  CHG  4   1   1   8   1  28  -1  34  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17513

> <plate>
PLATE 004

> <well>
A17

> <supplier_cmpd_name>
Cefsulodine sodium

> <ctcr_id>
213

> <supplier_cmpd_id>
T0827

> <smiles>
[Na+].NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)[S]([O-])(=O)=O)C3=O)C([O-])=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cefsulodin sodium",SPECTRUM1502029,CHEMBL1565861,HMS501M10,HMS2092P07,CCG-39429,CCG39429,AKOS026749960,NCGC00016134-02,NCGC0001613402,NCGC00096007-01,NCGC0009600701,DB-052079,DB052079,FT-0603025,FT0
603025,A-8920,A8920,T0827,1502029,"Cefsulodine sodium","CEFSULODIN SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702183}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 Se  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17514

> <plate>
PLATE 004

> <well>
A18

> <supplier_cmpd_name>
L-Norleucine

> <ctcr_id>
11171

> <supplier_cmpd_id>
T4765

> <smiles>
C[Se]CCC(N)C(=O)O

> <pd_targets>
{FFP,LMNA,ALDH1A1,GPR84,HCAR3,FFAR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transferase,Oxidoreductase,"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarbox
ylic acid receptor","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans","Hydroxycarboxylic acid receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring L
eishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxyc
arboxylic acid-binding receptors","Integration of energy metabolism","Regulation of insulin secretion","Free fatty acids regulate insulin secretion","Fatty Acids bound to GPR40 (FFAR1) regulate insuli
n secretion"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Selenomethionine,DL-Selenomethionine,DLSelenomethionine,1464-42-2,1464422,"Butanoic acid, 2-amino-4-(methylseleno)-","Butanoic acid, 2amino4(methylseleno)",2578-28-1,2578281,(+-)-Selenomethionine,(+)
Selenomethionine,"SELENIUM METHIONINE","Methionine, seleno","2-amino-4-(methylselanyl)butanoic acid","2amino4(methylselanyl)butanoic acid","Selenomethionine (van)",2-amin,2amin,T1658,T4765,L-Norleucin
e}

> <pdid>
PD000174

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{15103}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    8.9990   -1.1267    0.0000 Na  0  3
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 Hg  0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2   1   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17515

> <plate>
PLATE 004

> <well>
A19

> <supplier_cmpd_name>
Thimerosal

> <ctcr_id>
6859

> <supplier_cmpd_id>
T0521

> <smiles>
[Na+].CC[Hg]Sc1ccccc1C([O-])=O

> <pd_targets>
{MTR,SLC7A11,FXYD2}

> <pathway_gtopdb>
{Enzyme,Transporter,Transferase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid t
ransporter/glycoprotein-associated family"}

> <pathway_chembl>
{Enzymes,Transporters,"Methionine turnover","SLC superfamily of solute carriers","P-type ATPases","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","P2C P-type ATPases","SLC7 fami
ly",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{Disease,"Transport of small molecules","Diseases of metabolism","SLC-mediated transmembrane transport","Infectious disease","Defects in vitamin and cofactor metabolism","Transport of inorganic cation
s/anions and amino acids/oligopeptides","SARS-CoV Infections","Defects in cobalamin (B12) metabolism","Amino acid transport across the plasma membrane","Potential therapeutics for SARS","Defective MTR
 causes methylmalonic aciduria and homocystinuria type cblG"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{thimerosal,Thiomersal,54-64-8,54648,Thiomersalate,Mercurothiolate,"Sodium merthiolate",MERTHIOLATE,"Sodium ethylmercurithiosalicylate","Ethylmercurithiosalicylate sodium","Ethylmercurithiosalicylic a
cid sodium salt",Thiomersalum,Tiomersal,Ethyl(2-me,Ethyl(2me,T0521,1500572,Prestw-1194,Thimerosal,THIMEROSAL}

> <pdid>
PD001732

> <targets>
{}

> <classes>
{preservative,antiinfective}

> <pubchem_cids>
{2723633,16684434,5908}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17516

> <plate>
PLATE 004

> <well>
A20

> <supplier_cmpd_name>
Oxaloacetic acid

> <ctcr_id>
12126

> <supplier_cmpd_id>
T4862

> <smiles>
OC(=O)CC(=O)C(O)=O

> <pd_targets>
{NAHY}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oxalacetic acid","oxaloacetic acid",328-42-7,328427,"2-Oxosuccinic acid","2Oxosuccinic acid","2-Oxobutanedioic acid","2Oxobutanedioic acid",oxaloacetate,"Ketosuccinic acid","Oxosuccinic acid","Oxobu
tanedioic acid","2-Ketosuccinic acid","2Ketosuccinic acid","Butanedioic acid, oxo-","Butanedioic acid, oxo","Oxalacetic acetic",But,T4862,"Oxaloacetic acid"}

> <pdid>
PD048333

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
   11.3993   -1.3160    0.0000 C   0  0
   11.0670   -2.7788    0.0000 C   0  0  2  0  0  0
   10.7174   -1.3490    0.0000 C   0  0  2  0  0  0
    9.4007   -0.8384    0.0000 O   0  0
    9.6136    0.6990    0.0000 C   0  0
    8.4092    1.5789    0.0000 C   0  0  1  0  0  0
    7.0000    0.9520    0.0000 C   0  0  2  0  0  0
    7.0507   -0.6398    0.0000 C   0  0  2  0  0  0
    5.7622   -1.4077    0.0000 C   0  0
    8.4352   -1.4469    0.0000 C   0  0  1  0  0  0
    9.0533   -0.0825    0.0000 O   0  0
    8.1799    1.1380    0.0000 C   0  0  2  0  0  0
    6.7384    1.4714    0.0000 O   0  0
    6.3355    2.9163    0.0000 C   0  0  2  0  0  0
    4.8828    3.2899    0.0000 C   0  0
    7.3854    3.9876    0.0000 C   0  0
    8.8381    3.6141    0.0000 C   0  0  2  0  0  0
    9.8864    4.6881    0.0000 N   0  0
   11.3401    4.3185    0.0000 C   0  0
    9.4801    6.1321    0.0000 C   0  0
    7.1299    0.0668    0.0000 H   0  0
    9.2410    2.1692    0.0000 C   0  0  1  0  0  0
   10.6891    1.7779    0.0000 O   0  0
    5.5140    0.7598    0.0000 O   0  0
    4.6025    1.9522    0.0000 C   0  0  2  0  0  0
    3.3758    2.7795    0.0000 O   0  0
    2.0441    2.0891    0.0000 C   0  0  1  0  0  0
    0.7804    2.8972    0.0000 C   0  0
    1.9762    0.5907    0.0000 C   0  0  2  0  0  0
    0.6445   -0.0997    0.0000 O   0  0
    3.2709    1.2616    0.0000 H   0  0
    4.5716    0.4730    0.0000 C   0  0
    3.2399   -0.2174    0.0000 C   0  0  2  0  0  0
    1.8917   -0.8750    0.0000 C   0  0
    4.5064   -0.9840    0.0000 O   0  0
    5.8384   -0.2942    0.0000 C   0  0
    8.5682    3.0705    0.0000 C   0  0
   10.9946    1.2846    0.0000 O   0  0
   11.4259   -0.0241    0.0000 C   0  0
   12.9250    0.0260    0.0000 C   0  0
   12.1186   -1.4960    0.0000 O   0  0
   12.1864   -3.8781    0.0000 C   0  0  1  0  0  0
   12.0732   -5.4096    0.0000 C   0  0  2  0  0  0
   10.8475   -6.1578    0.0000 C   0  0
    9.4162   -5.4036    0.0000 C   0  0  1  0  0  0
    9.6095   -3.8052    0.0000 C   0  0
    8.1946   -3.0260    0.0000 C   0  0  1  0  0  0
    6.9614   -2.1721    0.0000 O   0  0
    8.1210   -4.5242    0.0000 C   0  0
    8.0876   -6.0999    0.0000 C   0  0
   10.8949   -7.6570    0.0000 O   0  0
   13.3534   -6.1914    0.0000 C   0  0
   13.4162   -4.7370    0.0000 H   0  0
   13.5208   -3.2737    0.0000 O   0  0
   13.4599   -1.9149    0.0000 C   0  0
   14.6482   -0.9995    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 18 20  1  0
 12 21  1  1
 12 22  1  0
 22 17  1  0
 22 23  1  1
  7 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 25 31  1  6
 25 32  1  0
 32 33  1  0
 33 29  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
  6 37  1  1
  5 38  2  0
  3 39  1  6
 39 40  1  0
  2 41  1  0
  2 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 10  1  0
 47 48  1  1
 47 49  1  0
 45 50  1  6
 44 51  2  0
 43 52  1  1
 42 53  1  1
 42 54  1  0
 54 55  1  0
 55 41  1  0
 55 56  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17517

> <plate>
PLATE 004

> <well>
A21

> <supplier_cmpd_name>
Davercin

> <ctcr_id>
11366

> <supplier_cmpd_id>
T6492

> <smiles>
C[C@]([C@H](OC([C@@H]([C@H]([C@H](C)[C@H]1O[C@@](O[C@H](C)C[C@@H]2N(C)C)([H])[C@@H]2O)O[C@@](O[C@@H](C)[C@@H]3O)([H])C[C@@]3(C)OC)C)=O)CC)(O4)[C@]([C@H](C([C@@H](C[C@]1(O)C)C)=O)C)([H])OC4=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Davercin,"Erythromycin cyclocarbonate","Erythromycin, cyclic 11,12-carbonate","Erythromycin, cyclic 11,12carbonate",55224-05-0,55224050,UNII-4H3125L82R,UNII4H3125L82R,4H3125L82R,Dravercin,"Erythromyc
in A 11,12-carbonate","Erythromycin A 11,12carbonate","Eritromicina A carbonato","Erythromycin A cyclic 11,12-carbonate","Erythromycin A cyclic 11,12carbonate","Cykliczny weglan er",T6492}

> <pdid>
PD021561

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{10033072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17518

> <plate>
PLATE 004

> <well>
A22

> <supplier_cmpd_name>
Caffeic Acid

> <ctcr_id>
5656

> <supplier_cmpd_id>
T2807

> <smiles>
OC(=O)/C=C/c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALOX5,MIF}

> <broad_moa>
{"HIV integrase inhibitor","lipoxygenase inhibitor","nitric oxide production inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{"caffeic acid","3,4-Dihydroxycinnamic acid","3,4Dihydroxycinnamic acid",331-39-5,331395,501-16-6,501166,"3-(3,4-dihydroxyphenyl)acrylic acid","3(3,4dihydroxyphenyl)acrylic acid","trans-caffeic acid",
"transcaffeic acid","3,4-Dihydroxybenzeneacrylic acid","3,4Dihydroxybenzeneacrylic acid","(E)-3-(3,4-dihydroxyphenyl)acrylic acid","(E)3(3,4dihydroxyphenyl)acrylic acid",(2E)-3-(3,(2E)3(3,4-dihydroxyp
henyl)prop-2-enoic,4dihydroxyphenyl)prop2enoic,T2807,1503987,"Caffeic Acid","CAFFEIC ACID"}

> <pdid>
PD000777

> <targets>
{Endogenous Metabolite,Lipoxygenase,TRP Channel}

> <classes>
{Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{689043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
  -10.3879   -5.9453    0.0000 C   0  0
  -10.4003   -7.4453    0.0000 C   0  0
   -9.1074   -8.2073    0.0000 N   0  0
   -9.1177   -9.7073    0.0000 C   0  0
   -7.8238  -10.4662    0.0000 C   0  0
   -6.5196   -9.7252    0.0000 N   0  0
   -6.5093   -8.2252    0.0000 C   0  0
   -7.8032   -7.4663    0.0000 C   0  0
   -5.2235  -10.4819    0.0000 C   0  0
   -3.9196   -9.7386    0.0000 C   0  0
   -2.6232  -10.4931    0.0000 C   0  0
   -1.3216   -9.7476    0.0000 C   0  0
   -1.3163   -8.2475    0.0000 C   0  0
   -2.6129   -7.4931    0.0000 C   0  0
   -3.9145   -8.2387    0.0000 C   0  0
   -0.0155   -7.4989    0.0000 C   0  0
    1.2822   -8.2512    0.0000 O   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1932   -3.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -2.6283  -11.9939    0.0000 C   0  0
   -3.9294  -12.7403    0.0000 F   0  0
   -1.3316  -12.7479    0.0000 F   0  0
   -2.6327  -13.4939    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17519

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
Ddr1-In-1

> <ctcr_id>
12127

> <supplier_cmpd_id>
T3337

> <smiles>
CCN1CCN(CC1)Cc1c(cc(cc1)C(=O)Nc1cc(c(cc1)C)Oc1cc2c(cc1)NC(=O)C2)C(F)(F)F

> <pd_targets>
{DDR1,DDR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase DDR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Extracellular matrix organization","Non-integrin membrane-ECM interactions"}

> <broad_targets>
{DDR1,DDR2}

> <broad_moa>
{"discoidin domain receptor inhibitor"}

> <synonyms>
{DR1IN,DDR1-IN-1,DDR1IN1,1449685-96-4,1449685964,DDR-IN-1,DDRIN1,GTPL9354,CHEMBL3421914,BDBM104009,"DDR1-IN 1; DDR1-IN1","DDR1IN 1; DDR1IN1",BCP10994,EX-A1313,EXA1313,s7498,ZINC96174842,CCG-270013,CCG
270013,SB19064,NCGC00378613-03,NCGC0037861303,HY-13979,HY13979,J3.552.499A,Q27459290,T3337,Ddr1-In-1}

> <pdid>
PD003241

> <targets>
{Others,DDR1,DDR2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{72836888}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17520

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Alkannin

> <ctcr_id>
12128

> <supplier_cmpd_id>
T4958

> <smiles>
C\C(C)=C\C[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

> <pd_targets>
{MAPT,ALDH1A1,FFP,RECQL,THRB,PKM,FTL,PTPN1,PKLR,SRTA,CDC25A,CDC25B,PTP1,TOP2A,TOP2B,EGFR,SOAT1,REP,MAOA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein",Oxidoreductase,Transferase,"Nuclear receptor",Phosphatase,Protease,Isomerase,Kinase,"Nuclear hormone receptor subfamily 
1","Protein Phosphatase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase","TK protein 
kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases",Phosphatases,"Catalytic receptors","Anti-infective targets","Catecholamine turnover","1A. Thyroid hor
mone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)
","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Transmi
ssion across Chemical Synapses","Biological oxidations","Post-translational protein modification","Metabolism of carbohydrates","Membrane Trafficking","RNA Polymerase II Transcription","Cell Cycle Che
ckpoints",Mitotic,"Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds",SUMOylation,"Glucose metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","GPCR downstream 
signalling","Plasma lipoprotein clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Glycolysis,"Golg
i Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","p53-Independent G1/S DNA damage checkpoint","G2/M Transition","G alpha (q) signalling events","LDL clearance","SARS-CoV-2 Infect
ion","Amine Oxidase reactions","Post NMDA receptor activation events","SUMOylation of intracellular receptors","MECP2 regulates neuronal receptors and channels","p53-Independent DNA Damage Response","
Cyclin A/B1/B2 associated events during G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Biogenic amines are oxidatively deaminate
d to aldehydes by MAOA and MAOB","Activation of AMPK downstream of NMDARs","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 ge
nome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alkannin,517-88-4,517884,"Alkannin (VAN)","Anchusin (VAN)","Alkanna red (VAN)","Anchusa acid (VAN)",UNII-075CRZ9995,UNII075CRZ9995,"(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquin
one","(S)5,8Dihydroxy2(1hydroxy4methylpent3enyl)1,4naphthoquinone",CHEBI:2578,CHEMBL4127840,23444-65-7,23444657,075CRZ9995,"Alkanet extract",T1125,T2897,T4958,(+)-Shikonin,(±)-Shikonin}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   15.1876   -4.1268    0.0000 H   0  3
   12.6876   -4.1268    0.0000 H   0  3
   10.1876   -4.1268    0.0000 Cl  0  5
    7.6876   -4.1268    0.0000 Cl  0  5
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 11 33  1  0
 33 34  1  0
 34  8  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17521

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
Fluphenazine hydrochloride

> <ctcr_id>
1797

> <supplier_cmpd_id>
T0068

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{RORC,UBE2N,RAD52,LMNA,MAPT,RECQL,NPSR1,TIM10,GAA,GLA,MAPK1,GMNN,CYP3A4,NFO,KMT2A,MEN1,PMP22,ADRA2C,HTR7,SCN1A,SCN2A,SCN3A,NFKB1,CYP2D6,CYP1A2,ADRA1A,HRH1,DRD2,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY
8,HTR2C,HTR6,HTR2A,ATP2A1,TPR,AR,ADRA2A,DRD3,S,ALB,CHRM1,TP53,PDR5,ADRA1B,SIGMAR1,LEF,THPO,HTR1B,CHRM2,DRD4,ADRA2B,CHRM3,ABCB11,FFP,DRD5,HTR1A,KCNK2,REP,ADRA1D,ADRB3,HRH2,HTR2B,TACR2,ABCB1,ADORA3,SLC6
A3,SLC6A2,OPRK1,MTOR,OPRD1,OPRM1,KCNH2,EGFR,ERBB2,SLC6A4,MC5R,CHRM4,FYN,CALM1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Ion channel",Transporter,"Secreted protein","Nuclear
 receptor",Aminoacyltransferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450",Reader,"Voltage-gated ion channel",Lyase,"Primary active transporter",Oxidoreductase,Protease,T
ransferase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (fam
ily A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Cytochrome P450 family 1","P-type ATPase","Nuclear hormone receptor subfamily 3","Metallo protease","ATP-binding cassette","Pota
ssium channels","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Mo
noamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Calcium ATPase","Nuclear hormone receptor subfamily 3 group C","Metallo protease MAE clan","ABCB subfamily","Two-pore domain 
potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Voltage-gated potassium channel","TK protein kinase group","N
uclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6","
Cytochrome P450 1A1","Histamine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 4","Acetylcholine receptor","Metallo protease M34 family","Neurokinin receptor","Aden
osine receptor","Opioid receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase EGFR family","Melanocortin receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","A
typical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type
 ATPases","Sigma receptors","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","1F. Retinoic aci
d-related orphans","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP1 f
amily","Histamine receptors","Dopamine receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","Steroid hormone receptors","Acetylcholine receptors (muscarinic)","Viral protein targets","ABCB subfami
ly","Potassium channels","Tachykinin receptors","Adenosine receptors","SLC6 neurotransmitter transporter family","Opioid receptors",Atypical,"Receptor kinases","Melanocortin receptors","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Voltage-gated potassium channels","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","DNA Repair","Cell Cycle","Neuronal System",Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Muscle contraction","RNA Pol
ymerase II Transcription","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Diseases of metabolism","Metabolism of lipids","
Nervous system development","Signaling by GPCR","Cytokine Signaling in Immune system","Biological oxidations","Platelet homeostasis","Cell Cycle Checkpoints","Platelet activation","signaling and aggre
gation","Potassium Channels","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cardiac conduction","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology 
Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Diseases of carbohydrate metabolism","Sphingolipid metabolism","Mitotic G1 phase an
d G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Signaling by Interleukins","Phase
 I - Functionalization of compounds","Platelet calcium homeostasis","Metabolism of steroids","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Uptake and actions of bacterial toxins","Platelet Aggr
egation (Plug Formation)","Tandem pore domain potassium channels","Abacavir transmembrane transport","SLC transporter disorders","GPCR downstream signalling","Phase 3 - rapid repolarisation","Axon gui
dance","Neurotransmitter clearance","HIV Infection","Transcriptional regulation by RUNX3","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycogen storage diseases","Glycosphingolipid metabolism","Toll
 Like Receptor 5 (TLR5) Cascade","G1/S Transition","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate t
ype","Reduction of cytosolic Ca++ levels","Transcriptional regulation by RUNX2","Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Potential therapeutics for SARS","SARS-
CoV-1 Infection","Uptake and function of anthrax toxins","TWIK related potassium channel (TREK)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic 
intolerance (OI)","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","G alpha (i) signalling events","G alpha (q) signalling events","Semaphorin interactions","Serotonin cleara
nce from the synaptic cleft","Host Interactions of HIV factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","Mitot
ic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma mem
brane","Activation of the pre-replicative complex","Biosynthesis of maresins","Amine ligand-binding receptors","Interleukin-1 signaling",Xenobiotics,"RUNX2 regulates bone development","Recycling of bi
le acids and salts","p53-Dependent G1 DNA Damage Response","Translation of structural proteins","Synthesis of bile acids and bile salts","SARS-CoV-1 Genome Replication and Transcription","Peptide liga
nd-binding receptors","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Activity","Opioid Signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Activation of 
AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs",Adrenoceptors,"MAP3K8 (TPL2)-dependent MAPK1/3 activati
on","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Dopamine receptors","Serotonin receptors","RUNX2 regulates osteoblast differentiation",
"Muscarinic acetylcholine receptors","Stabilization of p53","Maturation of spike protein","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome",
"Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Regulation of TP53 Expression and Degradation","G-protein activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration
 and growth-cone collapse","Nef and signal transduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Initiation of Nu
clear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Ras activation upon Ca2+ inf
lux through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,DRD5,HRH1,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{AKOS024366260,MCULE-5539512526,MCULE5539512526,"MCULE 5539512526",ST50999687,"Fluphenazine dihydrochloride","Fluphenazine hydrochloride",146-56-5,146565,"146 56 5",Prolixin,Anatensol,Moditen,Permitil
,"Fluphenazine (dihydroch",S4569,Prestw-320,"Fluphenazine (dihydrochloride)"}

> <pdid>
PD009883

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{43834425,67356,71777408}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0933    3.7499    0.0000 O   0  0
   -9.0933    5.2499    0.0000 C   0  0
  -10.3743    4.4695    0.0000 C   0  0
   -9.0581    6.7495    0.0000 C   0  0
   -7.7943    5.9999    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 21 14  2  0
 11 22  1  0
 22 23  2  0
 24 22  1  6
 24  8  1  0
 24 25  1  0
 25  5  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17522

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
Deguelin

> <ctcr_id>
3741

> <supplier_cmpd_id>
T6817

> <smiles>
COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@H]3c2cc1OC

> <pd_targets>
{CYP2C19,TSHR,CYP2D6,HSP90AA1,MAPT,TP53,CYP3A4,RORC,FFP,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Protease,"Nuclear receptor",Transferase,"Cytochrome P450 family 2",
"Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 2C","Glyc
ohormone receptor","Cytochrome P450 family 2D","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 famil
y 1A","Cytochrome P450 2C19","Cytochrome P450 2D6","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrom
e P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Heat shock proteins","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormo
ne receptors","CYP3 family","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Biological oxidations","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoint
s","Metabolism of lipids","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Leishmania infection","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic sign
al transmission","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - a
rranged by substrate type","Leishmania parasite growth and survival","G2/M Transition","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis o
f DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturatio
n","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","ADORA2B mediated an
ti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynth
esis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deguelin,522-17-8,522178,(-)-Deguelin,()Deguelin,(-)-cis-deguelin,()cisdeguelin,DEGUELIN(-),DEGUELIN(),UNII-K5Z93K66IE,UNIIK5Z93K66IE,CHEBI:4357,K5Z93K66IE,MFCD01740600,C23H22O6,SR-01000597503,SR0100
0597503,"CCRIS 8104",Deguelin/,"(-)-Deguelin, Mundulea sericea","()Deguelin, Mundulea sericea",Spectrum_001044,Spectrum001044,Spectrum-001044,"Spectrum 001044",Tocris-1770,Tocris1770,Spectrum2_000298,
Spectrum2000298,Spectrum2-000298,"Spectrum2 000298",Spectru,T6817,201138,DEGUELIN}

> <pdid>
PD002195

> <targets>
{Akt,PI3K,AKT,Apoptosis,Autophagy}

> <classes>
{antineoplastic,antiviral,insecticide,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{107935}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   12.9003   -0.7502    0.0000 Cl  0  0
    7.8029   -2.9887    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3996   -1.4837    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17523

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
Benserazide hydrochloride

> <ctcr_id>
5953

> <supplier_cmpd_id>
T1517

> <smiles>
Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O

> <pd_targets>
{ESR2,UBE2I,ALPI,ALPG,CBS,SAE1,HK2,REP,MEX-5,TDP1,ALD,POLB,UBA2,FFP,AMPC,KDM4E,MAPT,PMP22,NPSR1,ALDH1A1,KMT2A,MEN1,LMNA,TGR,NS1,GAA,POS-1,MTOR,DDC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein","Nuclear receptor",Aminoacyltransferase,Phosphatase,T
ransferase,Hydrolase,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,Reader,Kinase,Lyase,"Nuclear hormone receptor subfamily 3","Lysine demethylase","Peptide receptor (family A GPCR)",Brom
odomain,"Protein Kinase","Nuclear hormone receptor subfamily 3 group A","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclear hormone receptor s
ubfamily 3 group A member 2","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Hydrogen sulphide synthesis","Anti-infective targets","Chromatin modifying enzymes","G protein-coupled receptors","3.2.1.- Glyco
sidases","Kinases (EC 2.7.x.x)","Carboxylases and decarboxylases","Steroid hormone receptors","Viral protein targets","1.14.11.- Histone demethylases","Neuropeptide S receptor",Atypical,Decarboxylases
,"3A. Estrogen receptors","Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Metabolism of proteins",Metabolism,Disease,"DNA Repair","Neuronal System","Developmental Biology","Gene expression (Transcription)","Intracellular signaling by sec
ond messengers",Mitotic,"Post-translational protein modification","Metabolism of amino acids and derivatives","Metabolism of lipids","Metabolism of carbohydrates","Infectious disease","DNA Double-Stra
nd Break Repair","Base Excision Repair","Transmission across Chemical Synapses","Nervous system development","Biological oxidations","Diseases of metabolism","RNA Polymerase II Transcription","PIP3 ac
tivates AKT signaling","M Phase","Post-translational modification: synthesis of GPI-anchored proteins","Selenoamino acid metabolism",SUMOylation,"Phospholipid metabolism","Glucose metabolism","SARS-Co
V Infections","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Leishmania infection","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Metabolism of amine-derived hormones","Nega
tive regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Processing and activation of SUMO","Glycerophospholipid biosynthesis",Gl
ycolysis,"SARS-CoV-2 Infection","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and su
rvival","Ethanol oxidation","Glycogen storage diseases","Transcriptional Regulation by TP53","Catecholamine biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","SUMO is c
onjugated to E1 (UBA2:SAE1)","Synthesis of PA","SARS-CoV-2 Genome Replication and Transcription","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Anti-inflammat
ory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-2 genome","
Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Postmitotic nuclear pore complex (NPC) reformation",
"Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{DDC}

> <broad_moa>
{"DOPA decarboxylase inhibitor"}

> <synonyms>
{SCHEMBL16516192,AKOS026750132,"BENSERAZIDE HYDROCHLORIDE",14919-77-8,14919778,"Benserazide HCl","2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride","2amino3hydroxyN'(2,3,4tr
ihydroxybenzyl)propanehydrazide hydrochloride","Benzerazide hydrochloride","Benserazide (hydrochloride)",2'-,2',T1517,S2453,1500137,Prestw-938,"Benserazide hydrochloride"}

> <pdid>
PD013354

> <targets>
{"Dopamine Receptor"}

> <classes>
{"decarboxylase inhibitor",Others}

> <pubchem_cids>
{657280,26964}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -9.0952   -0.7567    0.0000 O   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
  9 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17524

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
Myricetin

> <ctcr_id>
5209

> <supplier_cmpd_id>
T0579

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O

> <pd_targets>
{IP6K2,IPMK,REP,POL,PIM1,MYLK,ACHE,KMT2A,MEN1,HSD17B10,THPO,KDM4E,APEX1,TDP1,MAPT,ALOX15,CYP2C9,ALPI,APOBEC3A,HSD17B3,DXR,ALPG,GLO1,SYK,BACE1,CSNK2A1,CSNK2A2,CSNK2B,CASP6,DAPK1,TOP2A,CDK5,PYK,RECQL,AL
DH1A1,DPP4,LEF,BLM,USP2,CYP1A1,AKR1B1,CYP19A1,FABI,INSR,NA,ALD,HPGD,IMPA1,APOBEC3G,FABZ,PIK3CG,AURKB,ELAVL3,E6,FLT3,APP,CBS,BRAF,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,CSNK2A3,AMY1A,HIF1A,PMP
22,CYP3A4,ALPL,CYP1A2,AKR1C21,CYP1B1,CD38,CYP2C19,FFP,CYP2D6,HTT,ABCC2,FABG,XDH,ABCC1,STK33,MAPK10,MAPK14,V-FPS,BCHE,ALOX12,L3MBTL1,AMPC,PSIP1,PRSS1,TGR,POLB,HSP90AB1,SLC2A2,MTOR,GPR35,IDE,DHODH,PSMB5
,SLC2A4,CASP7,NS3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Membrane receptor","Transcription factor",Transporter,Transferase,Hydrolase,Kinase,Reader,Oxidoreductase,Eraser,Proteas
e,"Cytochrome P450",Phosphatase,Lyase,Isomerase,"Primary active transporter","Electrochemical transporter","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Lysine demethylase","Cyst
eine protease","Cytochrome P450 family 2","Aspartic protease","Serine protease","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 3","ATP-binding casset
te","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Threonine protease","CAMK protein kinase group","Jumonji domain-containing"
,"Cysteine protease CA clan","Cytochrome P450 family 2C","TK protein kinase group","Aspartic protease AA clan","Other protein kinase group","Cysteine protease CD clan","CMGC protein kinase group","Ser
ine protease SC clan","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 19A","TKL protein kinase group","AGC protein kinase group","Cytochrome P450 family 3A","Cytochrome
 P450 family 1B","Cytochrome P450 family 2D","ABCC subfamily","MBT domain","Serine protease PA clan","SLC02 family of hexose and sugar alcohol transporters","Atypical protein kinase group","Carboxylic
 acid receptor","Threonine protease PBT clan","CAMK protein kinase PIM family","CAMK protein kinase MLCK family","Cysteine protease C1A family","Cytochrome P450 2C9","Tyrosine protein kinase Syk famil
y","Aspartic protease A1A subfamily","Other protein kinase CK2 family","Cysteine protease C14 family","CAMK protein kinase DAPK family","CMGC protein kinase CDK family","Serine protease S9B subfamily"
,"Metallo protease M34 family","Cysteine protease C19 family","Cytochrome P450 1A1","Cytochrome P450 19A1","Tyrosine protein kinase InsR family","Other protein kinase AUR family","Tyrosine protein kin
ase PDGFR family","TKL protein kinase RAF family","AGC protein kinase PKC family","Cytochrome P450 3A4","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 2D6","CAMK protein kinase unique f
amily","CMGC protein kinase MAPK family","Tyrosine protein kinase Fer family","Serine protease S1A subfamily","Atypical protein kinase PIKK family","Kynurenic acid receptor","Threonine protease T1A su
bfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","
Catalytic receptors","Peptidases and proteinases","DNA topoisomerases","1.-.-.- Oxidoreductases","Inositol phosphate turnover","Hydrogen sulphide synthesis","Abscisic acid receptor complex","ATP-bindi
ng cassette transporter family","Heat shock proteins","SLC superfamily of solute carriers","G protein-coupled receptors","Viral protein targets","CAMK: Calcium/calmodulin-dependent protein kinases","1
.14.11.- Histone demethylases",Lipoxygenases,"CYP2 family: drug metabolising subset","Receptor kinases","AA: Aspartic (A) Peptidases","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","SC: Serine (S) Peptidases","CA: Cysteine (C) Peptidases","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Inositol monophosphatase","Lipid modifying k
inases","CYP3 family","ABCC subfamily","2.1.1.43 Histone methyltransferases (HMTs)","PA: Serine (S) Peptidases","SLC2 family of hexose and sugar alcohol transporters",Atypical,"Orphan and other 7TM re
ceptors","ME: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Coronavirus (CoV) proteins","PIM family","Myosin Light Chain Kinase (MLCK) family","TK: Tyrosine kinase","A1: Pepsin","C14: Caspas
e","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","S9: Prolyl oligopeptidase","C19: Ubiquitin-specific protease",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"
,"Other protein kinases","TKL: Tyrosine kinase-like","CAMK-unique family","Mitogen-activated protein kinases (MAP kinases)","S1: Chymotrypsin","Class I transporters","Phosphatidyl inositol 3' kinase-r
elated kinases (PIKK) family","Class A Orphans","M16: Pitrilysin","T1: Proteasome","Non-receptor tyrosine kinases (nRTKs)","CDK5 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) fami
ly","RAF family","JNK subfamily","p38 subfamily","FRAP subfamily","Syk family","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Signal Transduction",Hemostasis,"DNA Repair","Neuronal System","Metabolism of RNA","Metabolism of proteins","Gene expression (Transcription)","Programmed Cell Deat
h","Cell Cycle","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules","Cytokine Signaling in Immune system","Inositol phosphate metabolism","Infectious diseas
e","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet activation
","signaling and aggregation","Base Excision Repair","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Biological oxidations","mRNA Editing","Post-translational protein modific
ation","The citric acid (TCA) cycle and respiratory electron transport","Amyloid fiber formation","RNA Polymerase II Transcription",Apoptosis,Mitotic,"Peptide hormone metabolism","Intracellular signal
ing by second messengers","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Cellular responses to stress","Nervous system development","Metabolism of vitamins and cofactors","Disorders 
of transmembrane transporters","Metabolism of nucleotides","Signaling by GPCR","SLC-mediated transmembrane transport","Interferon Signaling","Synthesis of IPs in the nucleus","SARS-CoV Infections","FL
T3 signaling in disease","RHO GTPase Effectors","Phospholipid metabolism","Branched-chain amino acid catabolism","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Nonhom
ologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","mR
NA Editing: C to U Conversion","Fatty acid metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Pyruvate metabolism and Citric Acid (TCA) cycle","Leishmania infection","G
eneric Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","Uptake and actio
ns of bacterial toxins","Homology Directed Repair","Metabolism of steroids","PIP3 activates AKT signaling","Synthesis of IP2",IP,"and Ins in the cytosol","HIV Infection","M Phase","Signaling by Insuli
n receptor","Toll-like Receptor Cascades","Selenoamino acid metabolism","Signaling by NTRKs","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism
 of water-soluble vitamins and cofactors","ABC transporter disorders","Nucleobase catabolism","Influenza Infection","Mitotic G2-G2/M phases","SLC transporter disorders","GPCR ligand binding",Deubiquit
ination,"Regulation of mitotic cell cycle","Cellular hexose transport","Intrinsic Pathway for Apoptosis","Interferon alpha/beta signaling","SARS-CoV-2 Infection","Signaling by FLT3 ITD and TKD mutants
","RHO GTPases activate PAKs","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","
Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Formation of the Editosome","Fatty acyl-CoA biosynthesis","Pyruvate metabolism","Leishmania parasite growth and surviv
al","Transcriptional Regulation by TP53","Caspase activation via Dependence Receptors in the absence of ligand","G0 and Early G1","Ethanol oxidation",Synthesis,"and inactivation of Glucagon-like Pepti
de-1 (GLP-1)","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones","Negative regulation of the PI3K/AK
T network","Biosynthesis of DHA-derived SPMs","Host Interactions of HIV factors","PI Metabolism","Mitotic Metaphase and Anaphase","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cas
cade","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Signaling by NTRK1 (TRKA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Nicotinate metabolism","Transcription
al Regulation by MECP2","Defective ABCC2 causes DJS","Purine catabolism","Arachidonic acid metabolism","Transcriptional regulation by RUNX1","HIV Life Cycle","Cobalamin (Cbl","vitamin B12) transport a
nd metabolism","Virus Assembly and Release","G2/M Transition","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Class A/1 (Rhodopsin-like receptors)","Ub-specific processing proteases","APC/C-m
ediated degradation of cell cycle proteins","Apoptotic factor-mediated response","SARS-CoV-2 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","Synthesis of PC","
PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory respo
nse favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Transcription of E2F targets under negative control by DREAM complex","Regulation of TP53 Activity","HD
R through Homologous Recombination (HRR)","Synthesis of PA","Pregnenolone biosynthesis","Endogenous sterols",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-series resolvins","APOB
EC3G mediated resistance to HIV-1 infection","Synthesis of PIPs at the plasma membrane","Mitotic Anaphase","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","
Biosynthesis of maresins","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet f
unction","Early Phase of HIV Life Cycle","Assembly of Viral Components at the Budding Site","The role of GTSE1 in G2/M progression after G2 checkpoint","Activation of APC/C and APC/C:Cdc20 mediated de
gradation of mitotic proteins","Cytochrome c-mediated apoptotic response","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","CYP2E1 reactions","FCGR3A-mediated IL10 synthesis","TP53 Regulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Phosphorylation","Homologous DNA
 Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","
Prolonged ERK activation events","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins
","Regulation of TP53 Activity through Methylation","Integration of provirus","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 
mediated degradation of mitotic proteins","Activation of caspases through apoptosome-mediated cleavage","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradatio
n","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cy
cle checkpoint","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"androgen receptor agonist","cytochrome P450 inhibitor"}

> <synonyms>
{myricetin,529-44-2,529442,Cannabiscetin,Myricetol,"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(3,4,5trihydroxyphenyl)4Hchromen4one",Myricitin,"3,3',4',5,5',7-Hexah
ydroxyflavone","3,3',4',5,5',7Hexahydroxyflavone","3,5,7,3',4',5'-Hexahydroxyflavone","3,5,7,3',4',5'Hexahydroxyflavone","3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one","3,3',4,4',5',7Hexahydro2p
henyl4Hchromen4one",UNII-76X,UNII76X,T0579,S2326,Myricetin}

> <pdid>
PD002690

> <targets>
{MEK,Others}

> <classes>
{Others}

> <pubchem_cids>
{5281672}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 C   0  0
    0.0021  -11.9998    0.0000 C   0  0
    1.3037  -12.7453    0.0000 C   0  0
    2.6001  -11.9908    0.0000 C   0  0
    2.5950  -10.4908    0.0000 C   0  0
    1.2934   -9.7453    0.0000 C   0  0
    3.9018  -12.7363    0.0000 F   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  6 26  1  0
  5 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17525

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Fluoroclebopride

> <ctcr_id>
12129

> <supplier_cmpd_id>
T3187

> <smiles>
COc1cc(c(cc1C(=O)NC1CCN(CC1)Cc1ccc(cc1)F)Cl)N

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,HTR2A,HTR2B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Dopamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluoroclebopride,154540-49-5,154540495,CHEMBL125237,4-amino-5-chloro-N-(1-(4-fluorobenzyl)piperidin-4-yl)-2-methoxybenzamide,4amino5chloroN(1(4fluorobenzyl)piperidin4yl)2methoxybenzamide,4-Amino-5-ch
loro-N-(1-(4-fluorobenzyl)-4-piperidinyl)-2-methoxybenzamide,4Amino5chloroN(1(4fluorobenzyl)4piperidinyl)2methoxybenzamide,DTXSID10165659,BCP17738,EX-A1212,EXA1212,ZINC5998832,BDBM5,T3187}

> <pdid>
PD056473

> <targets>
{D2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{127887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17526

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
(4S)-4-Hydroxy-L-isoleucine

> <ctcr_id>
12130

> <supplier_cmpd_id>
T2P2919

> <smiles>
CC(C(C)O)C(C(=O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{INS}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{4S)4HYDROXYLISOLEUCIN,"2-amino-4-hydroxy-3-methylpentanoic acid","2amino4hydroxy3methylpentanoic acid","(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid","(2R,3R,4R)2Amino4hydroxy3methylpentanoic 
acid",NSC605134,"(2S,3R,4S)-4-hydroxy-L-isoleucine","(2S,3R,4S)4hydroxyLisoleucine","Quararibea lactone",(4S)-4-hydroxyisoleucine,(4S)4hydroxyisoleucine,D-Xylo-form,DXyloform,SCHEMBL52747,BCP34295,LMF
A,T2P2919,(4S)-4-Hydroxy-L-isoleucine}

> <pdid>
PD062680

> <targets>
{PI3K}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{354197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 N   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17527

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
Sulpiride

> <ctcr_id>
2109

> <supplier_cmpd_id>
T1201

> <smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O

> <pd_targets>
{CA9,DRD2,CYP1A2,CYP2D6,DRD4,DRD3,CA2,CA1,CYNT,NCE103,1272966,DRD1,DRD5,CA12,CA5A,BLM,CA7,CA3,CA6,CA15,MAPT,CA4,MTCA1,CA5B,MTCA2,ADRA2A,HTR2A,HTR2B,HTR2C,RORC,LMNA,MPO,TSHR,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Lyase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P45
0 family 2","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Dopamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Transcription factor","O
ther nuclear protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor"
,"Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Dopamine receptors","CYP1 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Nuclear hormone recep
tors","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Metabolism,"Transport of small molecules","Immune System","DNA Repair","Neuronal System","Cellular responses to stress","Signaling by GP
CR","Biological oxidations","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair","Transmission across Chemi
cal Synapses","Cellular response to hypoxia","GPCR ligand binding","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Homo
logy Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-inducible Factor","Class A/1 (Rhodopsin-like receptors)","Cytochrome P
450 - arranged by substrate type","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events"
,"Amine ligand-binding receptors",Xenobiotics,"Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Dopamine receptors","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Activ
ation of AMPK downstream of NMDARs",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcript
ion",Mitotic,"Innate Immune System","Infectious disease","Generic Transcription Pathway","M Phase","ROS and RNS production in phagocytes","Leishmania infection","Transcriptional regulation by RUNX3","
Mitotic Metaphase and Anaphase","Events associated with phagocytolytic activity of PMN cells","Leishmania parasite growth and survival","RUNX3 Regulates Immune Response and Cell Migration","Mitotic An
aphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelop
e (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW5,sulpiride,15676-16-1,15676161,Sulpyrid,Sulpirid,Aiglonyl,Dolmatil,Dogmatil,(+/-)-Sulpiride,(+/)Sulpiride,Dobren,Guastil,(RS)-(+/-)-sulpiride,(RS)(+/)sulpiride,Dogmatyl,Mirbanil,Misulvan,Sursum
id,Abilit,Eglonyl,Meresa,Miradol,Neogama,Omperan,Splotin,Coolspan,Pyrkappl,Sernevin,N-((1-ethy,N((1ethy,T1211,T1201,Prestw-56,Levosulpiride,Sulpiride}

> <pdid>
PD000494

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    9.8479   -1.9227    0.0000 C   0  0
    8.3559   -1.7679    0.0000 C   0  0
    7.7426   -0.3981    0.0000 C   0  0
    8.6222    0.8169    0.0000 O   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2526   -1.3618    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2949   -9.7517    0.0000 O   0  0
   -2.5938  -10.5019    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    1.3045   -8.2471    0.0000 C   0  0
    1.3079   -9.7471    0.0000 F   0  0
    2.6021   -7.4947    0.0000 F   0  0
    2.6051   -8.9945    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17528

> <plate>
PLATE 004

> <well>
B12

> <supplier_cmpd_name>
Leniolisib

> <ctcr_id>
12131

> <supplier_cmpd_id>
T5166

> <smiles>
CCC(=O)N1CC[C@@H](C1)Nc1ncnc2CCN(Cc12)c1cnc(OC)c(c1)C(F)(F)F

> <pd_targets>
{HTR2B,PIK3CD,PIK3CA,PIK3CB,PIK3CG,PRKDC,PDE4D}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,Kinase,Phosphodiesterase,"Small molecule receptor (family A GPCR)","Protein Kinase","Phosphodiesterase 4","Monoamine recep
tor","Atypical protein kinase group","Phosphodiesterase 4D","Serotonin receptor","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","5-Hydroxytryptamine receptors","Lipid modifying kinases",Atypical,Phosphodiesterases,3'
,"5'-cyclic nucleotide (PDEs)",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,Metabolism,"Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","
Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Innate Immune System","GPCR ligand binding","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by Insulin receptor","
Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signalin
g by FGFR1 in disease","Insulin receptor signalling cascade","PI Metabolism","STING mediated induction of host immune responses","G alpha (i) signalling events","Amine ligand-binding receptors","Inter
leukin receptor SHC signaling","FGFR1 mutant receptor activation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","IRF3-mediated induction of type I IFN","Opioid Signalling","Sero
tonin receptors","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","DARPP-32 events"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Leniolisib,1354690-24-6,1354690246,"Leniolisib free base",UNII-L22772Z9CP,UNIIL22772Z9CP,L22772Z9CP,"1354690-24-6 (free base)","1354690246 (free base)","leniolisib(CDZ 173)",CDZ173,CDZ-173,"Leniolisi
b (INN)","Leniolisib (CDZ173)","Leniolisib;  CDZ173","Leniolisib (USAN/INN)",CDZ173-NX,CDZ173NX,SCHEMBL32,T5166}

> <pdid>
PD053925

> <targets>
{PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{57495353}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 15  0  0  1  0            999 V2000
   16.3933   -1.8789    0.0000 O   0  0
   13.8933   -1.8789    0.0000 Cl  0  5
   11.3933   -1.8789    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.8933   -1.8789    0.0000 H   0  3
    6.3933   -1.8789    0.0000 H   0  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17  8  1  0
M  CHG  4   2  -1   3  -1  18   1  19   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17529

> <plate>
PLATE 004

> <well>
B13

> <supplier_cmpd_name>
Pramipexole 2HCl Monohydrate

> <ctcr_id>
7576

> <supplier_cmpd_id>
T6951

> <smiles>
O.[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1.[H+].[H+]

> <pd_targets>
{DRD3,DRD2,SIGMAR1,DRD4,DRD1,DRD5,HTR1A,ADRA2A,HTR2A,HTR7,ADRA2C,HRH2,ADRB2,HTR1B,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{"Pramipexole dihydrochloride monohydrate",191217-81-9,191217819,Mirapex,"PRAMIPEXOLE HYDROCHLORIDE",UNII-3D867NP06J,UNII3D867NP06J,"Pramipexole hydrochloride hydrate",BI-Sifrol,BISifrol,"Pramipexole 
dihydrochloride hydrate",SND919CL2Y,CHEBI:51147,3D867NP06J,PNU-98528E,PNU98528E,"Pramipexole (",S2011,"Pramipexole 2HCl Monohydrate"}

> <pdid>
PD002907

> <targets>
{"Dopamine Receptor"}

> <classes>
{}

> <pubchem_cids>
{166589,91827764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 N   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -3.8762   -3.7466    0.0000 Cl  0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 11 16  2  3
 16  7  1  0
 10 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  1  0
 27 29  2  3
 29 23  1  0
 21 30  2  3
 30 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17530

> <plate>
PLATE 004

> <well>
B14

> <supplier_cmpd_name>
VPS34-IN1

> <ctcr_id>
12132

> <supplier_cmpd_id>
T7015

> <smiles>
CC(C)(O)CNC1=NC=C(C(CC2CC2)=N1)C1=CC=NC(NC2=CC=NC(Cl)=C2)=N1

> <pd_targets>
{PIK3C3}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases","Phosphatidylinositol 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Insulin receptor","Insulin receptor signalling cascade","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS34IN,Vps34-IN-1,Vps34IN1,1383716-33-3,1383716333,VPS34-IN1,VPS34IN1,CHEMBL3913746,"Vps34IN1;VPS34 IN1",GTPL9378,SCHEMBL9957245,"example 16a (US8685993)",BCP25165,EX-A2444,EXA2444,BDBM50197067,s7980
,ZINC200552794,CCG-268956,CCG268956,CS-5249,CS5249,AC-32651,AC32651,AK547305,BS-15482,BS15482,HY-12795,HY12795,T7015}

> <pdid>
PD012810

> <targets>
{PI3K,Vps34}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{57404276}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -8.2698   -5.9105    0.0000 C   0  0
   -7.1846   -4.8749    0.0000 C   0  0
   -7.5387   -3.4173    0.0000 C   0  0
   -8.9781   -2.9952    0.0000 C   0  0
   -9.3323   -1.5376    0.0000 F   0  0
  -10.0634   -4.0307    0.0000 C   0  0
   -9.7092   -5.4883    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17531

> <plate>
PLATE 004

> <well>
B15

> <supplier_cmpd_name>
Pimozide

> <ctcr_id>
5225

> <supplier_cmpd_id>
T2546

> <smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <pd_targets>
{PMP22,LMNA,HTT,MAPT,CYP2C19,HIF1A,IMPA1,APEX1,THPO,CYP2D6,CYP1A2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,DRD2,DRD3,CACNA1C,HRH4,HTR2A,ADRA1A,HTR6,HTR7,KCNH2,OPRM1,OPRK1,DRD1,DRD
4,DRD5,NFKB1,CACNA1H,CYP3A4,FTL,RORC,ALDH1A1,MAPK1,CHRM1,TP53,HTR1A,HTR1D,CHRM3,OPRD1,WDR48,FFP,KMT2A,MEN1,BLM,NPSR1,HTR2C,CACNA1G,CACNA1I,HRH1,ALOX15,LEF,SIGMAR1,KCNK2,ABCB1,KDM4E,AMPC,GMNN,USP1,ADRA
2A,ADRA2C,NFO,ADRA2B,KCNJ6,KCNA10,CACNA1D,CACNA1F,CACNA1S,HTR3A,CHRM2,ABCB1A,MTOR,SLC22A2,GLRA1,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450",Hydrolase
,"Voltage-gated ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Kinase,Transferase,Reader,Protease,"Primary active transporter",Eraser,"Ligand-gated ion channel","
Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 family 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","Potassium c
hannels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Metallo protease","ATP-binding cassette","Lysine demethylase
","Cysteine protease","5HT3 receptor","SLC superfamily of solute carriers","Glycine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","
Voltage-gated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Metallo protease MAE c
lan","Two-pore domain potassium channel","ABCB subfamily","Jumonji domain-containing","Cysteine protease CA clan","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family 
of organic cation and anion transporters","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Opioid
 receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Neuropeptide receptor","Metallo protease M34 family
","Cysteine protease C19 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Inositol phosphate turnover","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone recep
tors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Sigma receptors","ATP-binding cassette transporter family","Chromatin modifying enzymes","Peptidases and proteinases","Ligand-gated ion channels","S
LC superfamily of solute carriers","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP1 family","Dopamine receptors","Voltage-gated calcium channels","Histamine receptors","5-Hydro
xytryptamine receptors",Adrenoceptors,"Potassium channels","Opioid receptors","CYP3 family","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Neuropeptide S receptor",Lipoxygenases,"ABCB subfamily","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","5-HT<sub>3</sub> receptors","Voltage-gated sodium channels",Atyp
ical,"SLC22 family of organic cation and anion transporters","Glycine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Two P domain potassium channels",
"C19: Ubiquitin-specific protease","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP su
bfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Cellular responses to external stimuli","DNA Repair",Hemostasis,"Signal Transduction",Disease,"Mus
cle contraction","Immune System","Vesicle-mediated transport","Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Biological oxidations","Cellular responses to stress","Inositol phosphate metabolism","Base Excision Repair","Platelet activation","signaling and aggregation","Signaling by GPCR","Infectious dise
ase","Cardiac conduction","Cytokine Signaling in Immune system","Metabolism of lipids","Membrane Trafficking","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth
 factor receptors and second messengers","DNA Double-Strand Break Repair","Potassium Channels","Abacavir transport and metabolism","DNA Damage Bypass","SLC-mediated transmembrane transport","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compo
unds","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Resolution of Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Axon guidance
","Leishmania infection","Phase 3 - rapid repolarisation","GPCR downstream signalling","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesi
cle Budding","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Signaling by PDGFR in disease","Homology Directed Repair","Uptake and actions of bacterial toxins","SARS-CoV Infections","Tand
em pore domain potassium channels","Abacavir transmembrane transport","Mitotic G1 phase and G1/S transition","Recognition of DNA damage by PCNA-containing replication complex","Voltage gated Potassium
 channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsyn
aptic events","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replac
ement pathway","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","G alpha (i) signalling events","Interleukin-1 family signaling"
,"Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage
 checkpoint","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Uptake and fun
ction of anthrax toxins","Potential therapeutics for SARS","TWIK related potassium channel (TREK)","G1/S Transition","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by TP53
","Organic cation/anion/zwitterion transport","Mitotic Anaphase","Regulation of MECP2 expression and activity","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excisi
on Repair","Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","MECP2 regulates neuronal receptors and channe
ls","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Pepti
de ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Interaction between L1 and Ankyrins","GABA B recept
or activation","Regulation of TP53 Activity","Organic cation transport","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydrox
ylated or N-dealkylated by CYP1A2","Dopamine receptors","Histamine receptors","Serotonin receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Excha
nge","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated act
ivation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase 
of homologous DNA pairing and strand exchange","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA rece
ptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CACNA1I,CALM1,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,KCNA10,KCNH2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{2062-78-4,2062784,Orap,Opiran,Pimozidum,"Pimozidum (INN-Latin)","Pimozidum (INNLatin)",McN-JR-6238,McNJR6238,R-6238,R6238,"R 6238",UNII-1HIZ4DL86F,UNII1HIZ4DL86F,"NSC 170984","McN-JR 6238","McNJR 623
8","1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone","1(1(4,4Bis(pfluorophenyl)butyl)4piperidyl)2benzimidazolinone",1HIZ4DL86F,CHEMBL1423,1-(4,1(4,4-Bis,4Bis,T2546,NSC170984,15011
34,Prestw-308,Pimozide,PIMOZIDE}

> <pdid>
PD001879

> <targets>
{Adrenergic Receptor,Dopamine Receptor,STAT}

> <classes>
{antipsychotic,GPCR/G Protein,JAK/STAT Signaling,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.3031   -3.1008    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 F   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17532

> <plate>
PLATE 004

> <well>
B16

> <supplier_cmpd_name>
AS-604850

> <ctcr_id>
7764

> <supplier_cmpd_id>
T6394

> <smiles>
FC1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC3=O

> <pd_targets>
{PIK3CA,NPC1,PIK3CG,RAB9A}

> <pathway_gtopdb>
{Enzyme,Transporter,Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Lipid modifying kinases","SLC65 NPC-type cholesterol transporters",Phosphatidylinositol-4,"5-bisphosphate 3-kinase fa
mily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Plasma lipoprotein assembly",remodeling,"an
d clearance","Metabolism of lipids","Signaling by Rho GTPases","Signaling by FGFR in disease","Plasma lipoprotein clearance","Phospholipid metabolism","Rho GTPase cycle","Signaling by FGFR1 in disease
","LDL clearance","PI Metabolism","RHOBTB GTPase Cycle","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","RHOBTB3 ATPase cycle","Signaling by cytosolic FGFR1 fusion mutant
s"}

> <broad_targets>
{PIK3CA,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{S60485,"S 60485",AS-604850,AS604850,"AS 604850",648449-76-7,648449767,"648449 76 7","PI 3-Kgamma Inhibitor II","PI 3Kgamma Inhibitor II","PI 3 Kgamma Inhibitor II","PI 3-Kg inhibitor II","PI 3Kg inhi
bitor II","PI 3 Kg inhibitor II","PI3Kgamma in","EMD 528108",528108}

> <pdid>
PD005127

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5287855}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 N   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17533

> <plate>
PLATE 004

> <well>
B17

> <supplier_cmpd_name>
Levosulpiride

> <ctcr_id>
2109

> <supplier_cmpd_id>
T1211

> <smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O

> <pd_targets>
{CA9,DRD2,CYP1A2,CYP2D6,DRD4,DRD3,CA2,CA1,CYNT,NCE103,1272966,DRD1,DRD5,CA12,CA5A,BLM,CA7,CA3,CA6,CA15,MAPT,CA4,MTCA1,CA5B,MTCA2,ADRA2A,HTR2A,HTR2B,HTR2C,RORC,LMNA,MPO,TSHR,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Lyase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P45
0 family 2","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Dopamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Transcription factor","O
ther nuclear protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor"
,"Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Dopamine receptors","CYP1 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Nuclear hormone recep
tors","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Metabolism,"Transport of small molecules","Immune System","DNA Repair","Neuronal System","Cellular responses to stress","Signaling by GP
CR","Biological oxidations","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair","Transmission across Chemi
cal Synapses","Cellular response to hypoxia","GPCR ligand binding","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Homo
logy Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-inducible Factor","Class A/1 (Rhodopsin-like receptors)","Cytochrome P
450 - arranged by substrate type","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events"
,"Amine ligand-binding receptors",Xenobiotics,"Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Dopamine receptors","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Activ
ation of AMPK downstream of NMDARs",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcript
ion",Mitotic,"Innate Immune System","Infectious disease","Generic Transcription Pathway","M Phase","ROS and RNS production in phagocytes","Leishmania infection","Transcriptional regulation by RUNX3","
Mitotic Metaphase and Anaphase","Events associated with phagocytolytic activity of PMN cells","Leishmania parasite growth and survival","RUNX3 Regulates Immune Response and Cell Migration","Mitotic An
aphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelop
e (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW5,sulpiride,15676-16-1,15676161,Sulpyrid,Sulpirid,Aiglonyl,Dolmatil,Dogmatil,(+/-)-Sulpiride,(+/)Sulpiride,Dobren,Guastil,(RS)-(+/-)-sulpiride,(RS)(+/)sulpiride,Dogmatyl,Mirbanil,Misulvan,Sursum
id,Abilit,Eglonyl,Meresa,Miradol,Neogama,Omperan,Splotin,Coolspan,Pyrkappl,Sernevin,N-((1-ethy,N((1ethy,T1211,T1201,Prestw-56,Levosulpiride,Sulpiride}

> <pdid>
PD000494

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17534

> <plate>
PLATE 004

> <well>
B18

> <supplier_cmpd_name>
AS-605240

> <ctcr_id>
7724

> <supplier_cmpd_id>
T2248

> <smiles>
O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2

> <pd_targets>
{MAOB,NPC1,PIK3CG,PIK3CD,PIK3CB,CLK1,PIK3CA,CSNK2A1,CSNK2A2,CSNK2B,CISD1,RAB9A,MTOR,DYRK1A,DYRK2,DYRK1B}

> <pathway_gtopdb>
{Enzyme,Transporter,"Unclassified protein",Oxidoreductase,Transferase,Kinase,Hydrolase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CMGC p
rotein kinase CLK family","Other protein kinase CK2 family","Atypical protein kinase PIKK family","CMGC protein kinase DYRK family","Atypical protein kinase FRAP subfamily","CMGC protein kinase Dyrk1 
subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Catecholamine turnover","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","SLC65 NPC-type cholesterol transporters","Lipid modifying kinases","CMGC: Containing CDK",MA
PK,GSK3,"CLK families",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","CLK family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Dual-specificity tyrosine-(Y)-phos
phorylation regulated kinase (DYRK) family","FRAP subfamily","Dyrk1 subfamily","Dyrk2 subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle","Biological oxidations","Plasma lipoprotein assembly",remodeling
,"and clearance","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers
","Signaling by Rho GTPases","RNA Polymerase II Transcription",Mitotic,"Phase I - Functionalization of compounds","Plasma lipoprotein clearance","Phospholipid metabolism","Signaling by Interleukins","
Signaling by Insulin receptor","Signaling by FGFR in disease","Rho GTPase cycle","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Amine Oxidase reactions","LDL clearance","PI Me
tabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","RHOBTB GTPase Cycle","Transcriptional Regulation by TP53","G0 and Ea
rly G1","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","FGFR1 muta
nt receptor activation","RHOBTB3 ATPase cycle","Regulation of TP53 Activity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Activity through Phosphorylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S008,"S 008",CS-0084,CS0084,"CS 0084",DB04769,AS-605240,AS605240,"AS 605240",648450-29-7,648450297,"648450 29 7","5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE","5QUINOXALIN6YLMETHYLENETHIAZOLIDI
NE2,4DIONE","5 QUINOXALIN 6 YLMETHYLENE THIAZOLI","EMD 528106",S1410,528106}

> <pdid>
PD006408

> <targets>
{PI3K}

> <classes>
{}

> <pubchem_cids>
{5289247}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -6.4824   -5.2599    0.0000 F   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4043   -5.1688    0.0000 C   0  0
   -1.4404   -6.6683    0.0000 F   0  0
   -2.6851   -4.3881    0.0000 F   0  0
   -2.7209   -5.8874    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  1  0
 25  2  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17535

> <plate>
PLATE 004

> <well>
B19

> <supplier_cmpd_name>
Penfluridol

> <ctcr_id>
5617

> <supplier_cmpd_id>
T1105

> <smiles>
OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F

> <pd_targets>
{SCN10A,FFP,HTR2A,DRD2,HTR7,DRD4,HTR2C,RORC,HTR6,REP,DRD1,DRD3,DRD5,KCNK2,HRH1,OPRK1,OPRD1,HRH2,SLC6A4,HTR2B,HTR1A,SLC6A2,ADRA2B,HTR5A,ADRA2C,HTR1D,ADRB3,OPRM1,SLC6A3,ADRA1D}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Transcription factor",Transporter,"Voltage-gated ion channel",Transferase,"Family A G protein-coupled receptor","Nuclear receptor","Electrochemical transport
er","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Potassium channels","Peptide receptor (family A GPCR)","SLC superfamily of solute c
arriers","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Two-pore domain potassium channel","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","S
erotonin receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor","Opioid receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","Anti-infective targets","SLC superfamily of solut
e carriers","Voltage-gated sodium channels","5-Hydroxytryptamine receptors","Dopamine receptors","1F. Retinoic acid-related orphans","Viral protein targets","Potassium channels","Histamine receptors",
"Opioid receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Nervous system development","Signaling by GPCR","Infectious disease","RNA Polymerase II Tran
scription","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Axon guidance","GPCR ligand binding","Leishmania infection","Generic Transcription Pa
thway","SARS-CoV Infections","Tandem pore domain potassium channels","Neurotransmitter clearance","SLC transporter disorders","GPCR downstream signalling","L1CAM interactions","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection","TWIK related potassium channel (TREK)","Transcriptional Regulation by MECP2","Ser
otonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Inte
raction between L1 and Ankyrins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 
Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Serotonin receptors","Dopamine receptors","ADORA2B media
ted anti-inflammatory cytokines production","Replication of the SARS-CoV-2 genome","Histamine receptors",Adrenoceptors,"G-protein activation"}

> <broad_targets>
{CACNA1G}

> <broad_moa>
{"T-type calcium channel blocker"}

> <synonyms>
{26864-56-2,26864562,"26864 56 2",Semap,TLP-607,TLP607,"TLP 607","McN-JR-16,341","McNJR16,341","McN JR 16,341",UNII-25TLU22Q8H,UNII25TLU22Q8H,"UNII 25TLU22Q8H","R 16341",CHEMBL47050,25TLU22Q8H,MFCD008
66714,NCGC00165865-01,NCGC0016586501,"NCGC00165865 01",DSSTox_CID_28947,DSSToxCID28947,DSSTox-CID-28947,"DSSTox CID 28947",DSSTox_RID_83212,DSSToxRID83212,DSSTox-RID-83212,"DSSTox RID 83212",DSSTox_GS
ID_49021,DSSToxGSID49021,DSSTox-GSID-49021,"DSSTox GSID 49021",C28H27ClF5NO,"R 16,341",Penfluridolum,"Penfluridolum (INN-Latin)","Penfluridolum (INNLatin)","Penfluridolum (INN Latin)",T1105,S4151,Penf
luridol}

> <pdid>
PD000332

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{33630}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 O   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 10  1  0
 20 14  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17536

> <plate>
PLATE 004

> <well>
B20

> <supplier_cmpd_name>
TGX-221

> <ctcr_id>
2097

> <supplier_cmpd_id>
T2661

> <smiles>
CC(Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C

> <pd_targets>
{PIK3CB,CLK4,PIK3CA,PIK3CD,CSNK1A1,PTK2,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CMGC protein kinase group","CK1 protein kinase group","TK protein kinase group","CMGC protein kinase CLK family","CK1 protein kinase CK1 family","Tyrosine 
protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Receptor kinases",Phosphatidylinositol
-4,"5-bisphosphate 3-kinase family","CLK family","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System",Metabolism,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signalin
g in Immune system","Infectious disease","Metabolism of lipids","Signaling by Insulin receptor","Signaling by FGFR in disease","Signaling by Interleukins","Signaling by WNT in cancer","Leishmania infe
ction","Phospholipid metabolism","Insulin receptor signalling cascade","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by AMER1 mutants","Parasite infecti
on","PI Metabolism","IRS-mediated signalling","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Truncations of AMER1 destabilize the destruction complex","Leishmania phagocytosi
s","Synthesis of PIPs at the plasma membrane","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{PIK3CB,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{GX22,TGX-221,TGX221,663619-89-4,663619894,"Tgx 221",CHEMBL1972466,"9-(1-Anilinoethyl)-7-methyl-2-morpholin-4-ylpyrido(1,2-a)pyrimidin-4-one","9(1Anilinoethyl)7methyl2morpholin4ylpyrido(1,2a)pyrimidin
4one",Kinome_3610,Kinome3610,Kinome-3610,"Kinome 3610",PubChem22489,cc-494,cc494,MLS006010987,SCHEMBL902952,GTPL8244,CHEBI:91428,AOB3924,QCR-207,QCR207,SYN1089,BCPP000046,HMS322,T2661,S1169,"EMD 52811
3",528113,"TGX 221"}

> <pdid>
PD003688

> <targets>
{TGX221,TGX-221,"PI3K BETA","PI 3-K? Inhibitor VI"}

> <classes>
{}

> <pubchem_cids>
{9907093}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.8915   -5.6174    0.0000 H   0  3
    6.3915   -5.6174    0.0000 Cl  0  5
   -3.9513  -12.7167    0.0000 Cl  0  0
   -2.6471  -11.9757    0.0000 C   0  0
   -1.3533  -12.7347    0.0000 C   0  0
   -0.0491  -11.9937    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 C   0  0
    1.2648   -9.7497    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3325   -9.7348    0.0000 C   0  0
   -2.6367  -10.4758    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17537

> <plate>
PLATE 004

> <well>
B21

> <supplier_cmpd_name>
Fipexide

> <ctcr_id>
4195

> <supplier_cmpd_id>
T0322

> <smiles>
[H+].[Cl-].Clc1ccc(OCC(=O)N2CCN(CC2)Cc3ccc4OCOc4c3)cc1

> <pd_targets>
{AMPC,CYP2D6,HIF1A,CYP3A4,LMNA,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochr
ome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Cellular responses to stress","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Cell
ular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"psychoactive drug"}

> <synonyms>
{34161-23-4,34161234,"34161 23 4","Fipexide (hydrochloride)",Attentil,UNII-NQ702L425I,UNIINQ702L425I,"UNII NQ702L425I","Attentil; BP 662",NQ702L425I,NCGC00095024-01,NCGC0009502401,"NCGC00095024 01","F
ipexide HCl",DSSTox_CID_27446,DSSToxCID27446,DSSTox-CID-27446,"DSSTox CID 27446",DSSTox_RID_82352,DSSToxRID82352,DSSTox-RID-82352,"DSSTox RID 82352",DSSTox_GSID_47446,DSSToxGSID47446,DSSTox-GSID-47446
,"DSSTox GSID 47446","Fipexidum hydrochloride",SR-,SR,T0322,1503222,Prestw-298,Fipexide,"FIPEXIDE HYDROCHLORIDE","Fipexide hydrochloride"}

> <pdid>
PD013233

> <targets>
{Adenylate Cyclase,Dopamine Transporter}

> <classes>
{psychostimulant,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{91981308,161803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0928    0.7442    0.0000 O   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17538

> <plate>
PLATE 004

> <well>
B22

> <supplier_cmpd_name>
TG100-115

> <ctcr_id>
1500

> <supplier_cmpd_id>
T2672

> <smiles>
Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4

> <pd_targets>
{PIK3CA,PIK3CB,PIK3CD,AAK1,COQ8A,DYRK1A,MAP3K7,PIK3CG,EGFR,TNNI3K,ABL1,BRSK1,TYK2,STK16,PRKD3,MKNK2,CSNK1G1,TTK,MAP2K4,BRAF,CLK2,CSNK1A1,BRSK2,SRPK3,MAP3K19,CSNK1D,PTK6,RIOK1,CSNK1A1L,CLK1,ERBB2,LATS2
,GRK4,SRPK1,CSNK1G3,NEK1,PI4KB,PIK3C2G,MTOR,CSNK2A2,ERBB4,JAK1,MAP2K3,RPS6KA1,DYRK2,TAOK3,BMP2K,RIOK2,RIPK4,TAOK1,DYRK1B,RIPK2,MKNK1,CSNK1G2,PIP4K2B,LCK,CLK3,LATS1,RPS6KA6,CLK4,GAK,PIP4K2C,CSNK1E,PIP5
K1C,TRPM6,PIP5K1A,CSNK2A1,PIK3C2B,COQ8B,OXSR1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Transient receptor potential channel","Other protein kinase group","Atypical protein kinase group","CMGC protein 
kinase group","TKL protein kinase group","TK protein kinase group","CAMK protein kinase group","CK1 protein kinase group","STE protein kinase group","AGC protein kinase group","Other protein kinase NA
K family","CMGC protein kinase DYRK family","TKL protein kinase MLK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","CAMK protein kinase CAMK1 family","Tyrosine prot
ein kinase JakA family","CAMK protein kinase PKD family","CAMK protein kinase MAPKAPK family","CK1 protein kinase CK1 family","Other protein kinase TTK family","STE protein kinase STE7 family","TKL pr
otein kinase RAF family","CMGC protein kinase CLK family","CMGC protein kinase SRPK family","STE protein kinase STE11 family","Tyrosine protein kinase Src family","Atypical protein kinase RIO family",
"AGC protein kinase NDR family","AGC protein kinase GRK family","Other protein kinase NEK family","Atypical protein kinase PIKK family","Other protein kinase CK2 family","AGC protein kinase RSK family
","STE protein kinase STE20 family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase
 HH498 subfamily","CAMK protein kinase BRSK subfamily","CAMK protein kinase MNK subfamily","Atypical protein kinase RIO1 subfamily","CK1 protein kinase CK1-a","AGC protein kinase GRK subfamily","CK1 p
rotein kinase CK1-g","Atypical protein kinase FRAP subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase TAO subfamily","Atypical protein kinase RIO2 
subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase FRAY subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependen
t protein kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Phosphatidylinositol-4,"5-bisphosphate 3-kinase 
family","Other protein kinases","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","CAMK-like (CAMKL) family
","Protein kinase D (PKD) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Casein kinase 1 (CK1) family","STE7 family","CLK family","SRPK family","STE20 family","RIO family","NDR family","G p
rotein-coupled receptor kinases (GRKs)","1-phosphatidylinositol 4-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","RSK
 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Alpha kinase family","NAK family","ABC1-B
 subfamily","Dyrk1 subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","MKN subfamily","TTK family","RAF family",
"STE20 subfamily","RIO1 subfamily","GRK4 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","FRAP subfamily","Casein kinase 2 (CK2) family","RSK subfamily","Dyrk2 subfamily","TAO
 subfamily","Numb-associated kinase (NAK) family","RIO2 subfamily","Receptor interacting protein kinase (RIPK) family","ChaK subfamily","FRAY subfamily","TAK1 subfamily","Type I RTKs: ErbB (epidermal 
growth factor) receptor family","HH498 subfamily","Abl family","Janus kinase (JakA) family","Src family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Vesicle-mediated transport","Cell Cycle",Metabolism,"Metabolism of RNA","Developmental Biology","Gene expression (Transcription)","Neuronal System","Tra
nsport of small molecules","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Membrane T
rafficking",Mitotic,"Innate Immune System","Metabolism of lipids","Signaling by GPCR","Infectious disease","rRNA processing","Nervous system development","Signaling by Hippo","RNA Polymerase II Transc
ription","Transmission across Chemical Synapses","Ion channel transport","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","Clathrin-mediated endocytosis","Mit
otic G1 phase and G1/S transition","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","Leishmania infection","Interferon Signaling","Sphingolipid metabolism","Signali
ng by NTRKs","Signaling by WNT in cancer","Mitotic G2-G2/M phases","rRNA processing in the nucleus and cytosol","Axon guidance","Generic Transcription Pathway","Neurotransmitter receptors and postsyna
ptic signal transmission","M Phase","Signaling by FGFR","HIV Infection","trans-Golgi Network Vesicle Budding","Stimuli-sensing channels","Signaling by FGFR1 in disease","Insulin receptor signalling ca
scade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Cargo recognition for clathrin-mediated endocytosis","G0 and Early G1","Toll Like Receptor 4 (TLR4) Cascade","PI Metabolism","G alpha (q) sig
nalling events","Parasite infection","Interferon alpha/beta signaling","Sphingolipid de novo biosynthesis","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Signaling by AMER1 mutants
","G2/M Transition","G1 Phase","Major pathway of rRNA processing in the nucleolus and cytosol","Semaphorin interactions","G alpha (i) signalling events","Transcriptional Regulation by TP53","Activatio
n of NMDA receptors and postsynaptic events","Antiviral mechanism by IFN-stimulated genes","Mitotic Metaphase and Anaphase","Signaling by FGFR4","Host Interactions of HIV factors","Golgi Associated Ve
sicle Biogenesis","TRP channels","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","MyD88-independent TLR4 cascade","Synthesis of PIPs at the plasma mem
brane","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phagocytosis","Regulation of IFNA signaling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","Truncations of AME
R1 destabilize the destruction complex","Centrosome maturation","Cyclin D associated events in G1","Sema4D in semaphorin signaling","Visual phototransduction","Synthesis of PIPs at the Golgi membrane"
,"Regulation of TP53 Activity","Post NMDA receptor activation events","ISG15 antiviral mechanism","Mitotic Anaphase","Negative regulation of FGFR4 signaling","The role of Nef in HIV-1 replication and 
disease pathogenesis","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","EGFR Tran
sactivation by Gastrin","FCGR3A-mediated phagocytosis","MAP kinase activation","Prolonged ERK activation events","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Sema4D induced cell migration and growth-cone collapse","The phototransduction cascade","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","Long-te
rm potentiation","Separation of Sister Chromatids","Spry regulation of FGF signaling","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface receptors by recru
iting them to clathrin adapters","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","JNK (c-Jun kinases) 
phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototransduction casca
de","Regulation of TP53 Degradation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regul
ation","RSK activation","CREB phosphorylation"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{G10011,TG100-115,TG100115,677297-51-7,677297517,TG-100115,"3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol","3,3'(2,4diaminopteridine6,7diyl)diphenol","3,3'-(2,4-DIAMINO-6,7-PTERIDINEDIYL)BISPHENOL","3,
3'(2,4DIAMINO6,7PTERIDINEDIYL)BISPHENOL","6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine","6,7Bis(3hydroxyphenyl)pteridine2,4diamine","3-(2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl)phenol","3(2,4diam
ino7(3hydroxyphenyl)pteridin6yl)phenol",TG-100-115,UN,T2672,S1352}

> <pdid>
PD003378

> <targets>
{NULL,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10427712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 59  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1046    1.9283    0.0000 C   0  0
   -5.9744    0.7062    0.0000 C   0  0
   -5.0809   -0.4986    0.0000 C   0  0
   -5.6616   -1.8789    0.0000 C   0  0
   -7.1511   -2.0559    0.0000 C   0  0
   -8.0491   -0.8544    0.0000 C   0  0
   -7.4576    0.5241    0.0000 C   0  0
   -8.3557    1.7256    0.0000 C   0  0
   -9.8452    1.5486    0.0000 C   0  0
  -10.4367    0.1701    0.0000 C   0  0
   -9.5387   -1.0313    0.0000 C   0  0
  -10.1302   -2.4098    0.0000 C   0  0
  -11.6197   -2.5868    0.0000 C   0  0
  -12.5177   -1.3853    0.0000 C   0  0
  -11.9263   -0.0068    0.0000 C   0  0
  -14.0085   -1.5593    0.0000 O   0  0
  -14.9053   -0.3559    0.0000 C   0  0
  -16.3954   -0.5276    0.0000 C   0  0
  -17.2893    0.6769    0.0000 C   0  0
  -16.6930    2.0533    0.0000 C   0  0
  -15.2029    2.2252    0.0000 C   0  0
  -14.3090    1.0206    0.0000 O   0  0
  -14.6035    3.6011    0.0000 C   0  0
  -13.1131    3.7708    0.0000 O   0  0
  -17.5869    3.2579    0.0000 O   0  0
  -18.7794    0.5051    0.0000 O   0  0
  -16.9949   -1.9035    0.0000 O   0  0
  -18.4861   -2.0733    0.0000 C   0  0
  -19.0873   -3.4476    0.0000 C   0  0
  -20.5780   -3.6142    0.0000 C   0  0
  -21.4676   -2.4065    0.0000 C   0  0
  -20.8666   -1.0322    0.0000 C   0  0
  -19.3759   -0.8656    0.0000 O   0  0
  -21.7562    0.1755    0.0000 C   0  0
  -22.9584   -2.5731    0.0000 O   0  0
  -21.1791   -4.9885    0.0000 O   0  0
  -18.1977   -4.6553    0.0000 O   0  0
   -8.6407   -2.2328    0.0000 C   0  0
   -4.3942   -1.2256    0.0000 C   0  0
   -3.6633   -0.9999    0.0000 O   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
 38 46  1  0
 20 47  1  0
 12 48  1  0
  7 49  1  0
  6 50  1  0
  5 51  1  0
 51 52  1  0
 52  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17539

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
Polyphyllin VI

> <ctcr_id>
12133

> <supplier_cmpd_id>
T6S2315

> <smiles>
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polyphyllin VI",55916-51-3,55916513,T6S2315}

> <pdid>
PD087855

> <targets>
{antibacterial,Apoptosis,Pyroptosis}

> <classes>
{Microbiology&Virology,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{14776074}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 C   0  0  2  0  0  0
   -3.4388   -1.6182    0.0000 N   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -5.4961    1.7759    0.0000 O   0  0
   -6.2949   -0.6960    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  2  3
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17540

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
1-Methyl-L-histidine

> <ctcr_id>
12134

> <supplier_cmpd_id>
T4934

> <smiles>
CN1C=NC(C[C@H](N)C(O)=O)=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLLHISTIDIN,1-Methyl-L-histidine,1MethylLhistidine,1-Methylhistidine,1Methylhistidine,332-80-9,332809,pi-methylhistidine,pimethylhistidine,N1-Methyl-L-histidine,N1MethylLhistidine,L-1-Methylhisti
dine,L1Methylhistidine,H-His(1-Me)-OH,HHis(1Me)OH,"(S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid","(S)2Amino3(1methyl1Himidazol4yl)propanoic acid","1 methylhistidine",N(tele)-methyl-L-histid
ine,N(tele)methylLhistidine,1-Met,1Met,T4934}

> <pdid>
PD006927

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{92105}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 43  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 N   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0  2  0  0  0
   -3.8770   -6.7401    0.0000 C   0  0
   -5.1856   -4.4557    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6191   -7.4957    0.0000 N   0  0
   -3.9217   -8.2394    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
    9.0003    1.1296    0.0000 O   0  0
    9.0003   -0.3704    0.0000 S   0  0
    9.0003   -1.8704    0.0000 O   0  0
    7.7010   -1.1200    0.0000 O   0  0
   10.2996   -1.1200    0.0000 O   0  0
   14.1003    1.1296    0.0000 O   0  0
   14.1003   -0.3704    0.0000 S   0  0
   14.1003   -1.8704    0.0000 O   0  0
   12.8010   -1.1200    0.0000 O   0  0
   15.3996   -1.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  1
 19 21  1  0
 21  4  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 23  1  0
 32 33  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 40 43  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17541

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Netilmicin sulfate

> <ctcr_id>
473

> <supplier_cmpd_id>
T1036

> <smiles>
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1OC3OC[C@](C)(O)[C@H](NC)[C@H]3O.O[S](O)(=O)=O.O[S](O)(=O)=O

> <pd_targets>
{RPSL}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{SR-05000001642,SR05000001642,HMS2093N09,CCG-213516,CCG213516,SR-05000001642-1,SR050000016421,SR-05000001642-2,SR050000016422,T1036,1505482,"Netilmicin sulfate","NETILMICIN SULFATE"}

> <pdid>
PD014420

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{45006127}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17542

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
D-Mannose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T4812

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    6.9481    1.3461    0.0000 Na  0  3
    3.8780   -3.8845    0.0000 C   0  0
    2.4294   -3.4952    0.0000 O   0  0
    2.0479   -2.0470    0.0000 C   0  0  2  0  0  0
    3.1019   -0.9836    0.0000 N   0  0
    4.5551   -1.3587    0.0000 C   0  0
    4.9562   -2.8040    0.0000 O   0  0
    5.6072   -0.2883    0.0000 C   0  0
    7.0604   -0.6634    0.0000 S   0  0
    8.1125    0.4069    0.0000 C   0  0
    9.5657    0.0319    0.0000 C   0  0
   11.0181   -0.3429    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9105    6.2349    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  4 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
 17 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  1  0
M  CHG  2   1   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17543

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
Cefmetazole sodium

> <ctcr_id>
3432

> <supplier_cmpd_id>
T1070

> <smiles>
[Na+].CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C([O-])=O)CSc3nnnn3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW70,"CEFMETAZOLE SODIUM",56796-39-5,56796395,Zefazone,"CEFMETAZOLE SODIUM SALT",Cefmetazon,"CMZ sodium","CS 1170 sodium","SKF 83088 sodium","Cefmetazole (sodium)",cefmetazone,UNII-37Y9VR4W7A,UNII
37Y9VR4W7A,CHEBI:3490,Metafar,37Y9VR4W7A,MFCD00214260,U-72791A,U72791A,DSSTox_CID_255,DSSToxCID255,DSSTox-CID-255,"DSSTox CID 255",T1070,Prestw-700,"Cefmetazole sodium","Cefmetazole sodium salt"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101926636,23666711}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 34  0  0  1  0            999 V2000
   15.2712   -4.7715    0.0000 O   0  0
   12.7712   -4.7715    0.0000 Na  0  3
   10.2712   -4.7715    0.0000 Na  0  3
    7.7712   -4.7715    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  2  0  0  0
   -2.4129   -6.4199    0.0000 C   0  0
   -0.9247   -6.6138    0.0000 O   0  0
   -0.3476   -7.9993    0.0000 P   0  0
   -1.2588   -9.1908    0.0000 O   0  5
   -1.8351   -7.8061    0.0000 O   0  0
    1.1406   -8.1932    0.0000 O   0  0
    1.7177   -9.5786    0.0000 P   0  0
    0.8065  -10.7702    0.0000 O   0  5
    0.2302   -9.3855    0.0000 O   0  0
    3.2059   -9.7726    0.0000 O   0  0
    3.7830  -11.1580    0.0000 P   0  0
    2.8718  -12.3496    0.0000 O   0  0
    4.3590  -12.5430    0.0000 O   0  5
    5.2704  -11.3519    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0  1  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0  1  0  0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
 16 31  1  0
 31 32  1  1
 31 33  1  0
 33 14  1  0
 33 34  1  1
 13 35  1  0
 35 10  2  0
 35 36  1  0
 36  6  1  0
M  CHG  6   2   1   3   1   4   1  20  -1  24  -1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17544

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Guanosine 5'-triphosphate trisodium salt

> <ctcr_id>
12135

> <supplier_cmpd_id>
T4969

> <smiles>
O.[Na+].[Na+].[Na+].Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]3O)c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"guanosine 5'triphosphate trisodium salt hydrate",T4969,"Guanosine 5'-triphosphate trisodium salt"}

> <pdid>

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{137199536}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    7.6943   -0.5056    0.0000 Na  0  3
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5291    0.9343    0.0000 S   0  0
   -9.2051   -0.4048    0.0000 C   0  0
   -8.1405   -1.4615    0.0000 C   0  0
   -6.8065   -0.7755    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  5
    3.8983    0.7459    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 13 23  1  0
 23  9  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  2  0
M  CHG  2   1   1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17545

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Cephalothin sodium

> <ctcr_id>
2193

> <supplier_cmpd_id>
T1122

> <smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DTXSID30891362,"CEPHALOTHIN SODIUM",58-71-9,58719,"cefalotin sodium","Sodium cephalothin","Cephalothin sodium salt","Sodium cefalotin","Sodium cephalotin",Keflin,"Cefalotina sodica",Seffin,"Cefalotin
 sodium salt",Synclotin,Cephalothin,T1122,1500166,Prestw-719,"Cephalothin sodium"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23675321,101922867}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    6.4678  -14.2657    0.0000 O   0  0
    9.0733  -12.7724    0.0000 O   0  0
   10.3738  -12.0251    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17546

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
Tetrahydro Curcumin

> <ctcr_id>
11496

> <supplier_cmpd_id>
T3735

> <smiles>
C(CC(=O)CC(=O)CCc1cc(c(cc1)O)OC)c1cc(c(cc1)O)OC

> <pd_targets>
{ACHE,ALOX5,OR51E2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Glycero
phospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","G alpha (s) signalling events","Synthesis of PC","Biosynthesis of DPAn-3 SPMs","Olfactory Signaling Pathway","Biosynthesis of DPAn-3-deri
ved 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tetrahydrocurcumin,36062-04-1,36062041,"1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione","1,7bis(4hydroxy3methoxyphenyl)heptane3,5dione",Sabiwhite,Tetrahydrodiferuloylmethane,"1,7-Bis(4-hydroxy-3
-methoxyphenyl)-3,5-heptanedione","1,7Bis(4hydroxy3methoxyphenyl)3,5heptanedione","3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-","3,5Heptanedione, 1,7bis(4hydroxy3methoxyphenyl)",U,T3735,"Tet
rahydro Curcumin"}

> <pdid>
PD063728

> <targets>
{Autophagy,CYP2C9,CYP3A4,"Endogenous Metabolite"}

> <classes>
{Autophagy,"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{124072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    9.6747   -5.4609    0.0000 N   0  0
    8.2276   -5.0658    0.0000 C   0  0
    7.1607   -6.1213    0.0000 C   0  0
    7.5441   -7.5715    0.0000 C   0  0
    6.4800   -8.6286    0.0000 C   0  0
    5.0324   -8.2356    0.0000 C   0  0
    4.6489   -6.7854    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9123    6.2341    0.0000 C   0  0
   -3.2151    7.7040    0.0000 C   0  0
   -4.6389    8.1760    0.0000 O   0  0
   -2.0947    8.7014    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17547

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Ceforanide

> <ctcr_id>
671

> <supplier_cmpd_id>
T5022

> <smiles>
NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4CC(O)=O

> <pd_targets>
{DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBPA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"penicillin binding protein inhibitor"}

> <synonyms>
{CEFORANIDE,60925-61-3,60925613,Precef,Ceforanido,Ceforanidum,"Ceforanidum (INN-Latin)","Ceforanidum (INNLatin)","Ceforanido (INN-Spanish)","Ceforanido (INNSpanish)",BL-S786,BLS786,Radacef,UNII-8M1YF8
951V,UNII8M1YF8951V,CHEBI:3495,8M1YF8951V,C20H21N7O6S2,"BL-S 786","BLS 786","Precef (TN)","Ceforanide (USP/INN)",SR-01000872614,SR01000872614,Ceforani,T5022,Prestw-470,Ceforanide}

> <pdid>
PD001124

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{43507}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17548

> <plate>
PLATE 004

> <well>
C12

> <supplier_cmpd_name>
4-Amino-5-imidazolecarboxamide

> <ctcr_id>
12136

> <supplier_cmpd_id>
T1705

> <smiles>
NC(=O)c1c(N)nc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMINO5IMIDAZOLECARBOXAMID,360-97-4,360974,4-Amino-1H-imidazole-5-carboxamide,4Amino1Himidazole5carboxamide,5-amino-1H-imidazole-4-carboxamide,5amino1Himidazole4carboxamide,4-Amino-5-imidazolecarboxam
ide,4Amino5imidazolecarboxamide,5-Aminoimidazole-4-carboxamide,5Aminoimidazole4carboxamide,5-Amino-4-imidazolecarboxamide,5Amino4imidazolecarboxamide,Colahepat,4-Aminoimidazole-5-carboxamide,4Aminoimi
dazole5carboxamide,AICA,21299-,21299,T1705}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{9679}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17549

> <plate>
PLATE 004

> <well>
C13

> <supplier_cmpd_name>
4-Hydroxyquinoline

> <ctcr_id>
12137

> <supplier_cmpd_id>
T4272

> <smiles>
Oc1ccnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYQUINOLIN,4-Hydroxyquinoline,4Hydroxyquinoline,Quinolin-4-ol,Quinolin4ol,611-36-9,611369,4-Quinolinol,4Quinolinol,quinolin-4(1H)-one,quinolin4(1H)one,4(1H)-Quinolinone,4(1H)Quinolinone,529-37-3
,529373,Kynurine,1H-quinolin-4-one,1Hquinolin4one,4-Quinolone,4Quinolone,"Quinoline, 4-hydroxy-","Quinoline, 4hydroxy","4-hydroxy quinoline","4hydroxy quinoline",MFCD00006777,"CCRIS 4329",4-Chinolinol
,4Chinolinol,UNII-M1O131,UNIIM1O131,T4272}

> <pdid>
PD098672

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{69141}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  1  0  0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -3.4035   -4.6686    0.0000 C   0  0
   -4.2882   -5.8810    0.0000 C   0  0
   -3.6814   -7.2537    0.0000 C   0  0
   -4.5661   -8.4661    0.0000 C   0  0
   -3.9597   -9.8380    0.0000 O   0  0
   -6.0575   -8.3057    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  0
    3.3874   -4.6783    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 10 24  1  1
  6 25  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17550

> <plate>
PLATE 004

> <well>
C14

> <supplier_cmpd_name>
Prostaglandin E2 (PGE2)

> <ctcr_id>
12138

> <supplier_cmpd_id>
T5014

> <smiles>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O

> <pd_targets>
{PTGER4,PTGER3,CATSPER2,PTGDR2,TBXA2R,PTGER1,PTGER2,HPGD,MAPK1,PTGFR,PTGDR,CATSPER1,CATSPER4,CATSPER3,TSHR,PTGIR,HPGDS,SLC22A20,SLC22A6,SLCO2A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel",Transporter,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel",Protease,Transferase,"Electrochemical transporter","Small molecule recept
or (family A GPCR)","Protein Kinase","CatSper and Two-Pore channels","Peptide receptor (family A GPCR)","Cysteine protease","SLC superfamily of solute carriers","Lipid-like ligand receptor (family A G
PCR)","CMGC protein kinase group","Glycohormone receptor","Cysteine protease CA clan","SLC22 family of organic cation and anion transporters","SLC21/SLCO family of organic anion transporting polypepti
des","Prostanoid receptor","CMGC protein kinase MAPK family","Cysteine protease C1A family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Prostanoid 
receptors","CatSper and Two-Pore channels","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","SLC22 family of organic cation and anion transpor
ters","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","Orphan or poorly characterized SLC22 family members","Organic anion transporters (OATs
)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Reproduction,Metabolism,"Immune System","Transport of small molecules","Infectious disease","Signaling by GPCR",Fertilization,"Metabolism of lipids","Innate Immune Syste
m","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Leishmania infection","GPCR ligand binding","Sperm Motility And Taxes","Biosynthesis of specialized proresolving me
diators (SPMs)","Toll-like Receptor Cascades","Fatty acid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","Leishmania parasite grow
th and survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Arachidonic acid metabolism","Organic cation/anion/zwitterion transpor
t","Defective SLCO2A1 causes primary","autosomal recessive hypertrophic osteoarthropathy 2 (PHOAR2)","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding rec
eptors","Biosynthesis of D-series resolvins","MyD88 cascade initiated on plasma membrane","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Organic anion transport","ADORA2B mediated anti-infl
ammatory cytokines production","Prostanoid ligand receptors","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,PTGDR,PTGDR2,PTGER1,PTGER2,PTGER3,PTGER4,PTGFR,TBXA2R}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{Prostenone,"Enzaprost E","Prostaglandin E2",Dinoprostone,PGE2,363-24-6,363246,"Prostin E2",Prepidil,Cervidil,Propess,"Minprositin E2","Minprostin E2",Dinoproston,Prostin,"(15S)-Prostaglandin E2","(15
S)Prostaglandin E2","Prostarmon E",Dinoprostonum,l-Prostagla,lProstagla,T5014,"Prostaglandin E2 (PGE2)"}

> <pdid>
PD009643

> <targets>
{EP2?Receptor,"Human Endogenous Metabolite"}

> <classes>
{"GPCR/G Protein","Metabolic Enzyme/Protease"}

> <pubchem_cids>
{5280360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
   10.0504    0.2739    0.0000 Na  0  3
    6.3888   -3.2190    0.0000 O   0  0
    5.3265   -4.2780    0.0000 C   0  0  1  0  0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9123    6.2341    0.0000 C   0  0
   -3.2151    7.7040    0.0000 S   0  0
   -4.6389    8.1760    0.0000 O   0  5
   -2.0947    8.7014    0.0000 O   0  0
   -3.5184    9.1730    0.0000 O   0  0
    5.7131   -5.7282    0.0000 C   0  0
    4.6525   -6.7891    0.0000 C   0  0
    5.0409   -8.2379    0.0000 C   0  0
    6.4898   -8.6260    0.0000 C   0  0
    7.5504   -7.5653    0.0000 C   0  0
    7.1620   -6.1164    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
  3 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17551

> <plate>
PLATE 004

> <well>
C15

> <supplier_cmpd_name>
Cefonicid sodium

> <ctcr_id>
5443

> <supplier_cmpd_id>
T1228

> <smiles>
[Na+].O[C@@H](C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C[S]([O-])(=O)=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093N05,1505474,"CEFONICID SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{45006143}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    7.7999   -1.5000    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17552

> <plate>
PLATE 004

> <well>
C16

> <supplier_cmpd_name>
L-Citrulline

> <ctcr_id>
2750

> <supplier_cmpd_id>
T4813

> <smiles>
NC(CCCNC(N)=O)C(O)=O

> <pd_targets>
{NOS1,NOS2,ALDH1A1,FFP,GPRC6A}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase,"Membrane receptor","Family C G protein-coupled receptor"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","Nitric oxide synthases",Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{Hemostasis,Disease,Metabolism,"Platelet homeostasis","Infectious disease","Biological oxidations","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Fu
nctionalization of compounds","Response of Mtb to phagocytosis","Ethanol oxidation","Suppression of phagosomal maturation","Inhibition of nitric oxide production","Signal Transduction","Signaling by G
PCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{ASS1,DDAH1,DDAH2,GPRC6A,NOS1,NOS2,NOS3,OTC,PADI1,PADI2,PADI3,PADI4,PADI6}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{DL-Citrulline,DLCitrulline,627-77-0,627770,"2-Amino-5-ureidopentanoic acid","2Amino5ureidopentanoic acid",Citrullin,"DL-2-Amino-5-ureidovaleric acid","DL2Amino5ureidovaleric acid","2-amino-5-(carbamo
ylamino)pentanoic acid","2amino5(carbamoylamino)pentanoic acid",citrulina,H-D-Orn(carbamoyl)-OH,HDOrn(carbamoyl)OH,"CITRULLINE, (DL)","citrulline (DL-form)","citrulline (DLform)",Ornithine,N5-carbamoy
l-,N5carbamoyl,T4813,T2931,NSC27425,1500855,L-Citrulline,Citrulline,CITRULLINE}

> <pdid>
PD001552

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{833,25244873}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  1  0  0  0
   -0.1656    6.9259    0.0000 N   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    6.6076    8.1116    0.0000 O   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21  5  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17553

> <plate>
PLATE 004

> <well>
C17

> <supplier_cmpd_name>
Amoxicillin trihydrate

> <ctcr_id>
4342

> <supplier_cmpd_id>
T1005L

> <smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O

> <pd_targets>
{KDM4E,LMNA,AMPC,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Eraser,Hydrolase,Protease,"Lysine demethylase","Serine protease","Jumonji domain-containing","Serine protease SE clan","Serine protease S11 famil
y"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2C19,SLC15A1,SLC15A2,SLC22A6}

> <broad_moa>
{"penicillin binding protein inhibitor"}

> <synonyms>
{L-Amoxicillin,LAmoxicillin,"Amoxicillin, L-","Amoxicillin, L",26889-93-0,26889930,UNII-623M8I9SZN,UNII623M8I9SZN,"Amoxicillin related compound B",623M8I9SZN,CAS-26787-78-0,CAS26787780,"Amoxicillin tr
ihydrate impurity B (EP)",Spectrum_000048,Spectrum000048,Spectrum-000048,"Spectrum 000048",Spectrum2_000145,Spectrum2000145,Spectrum2-000145,"Spectrum2 000145",Spectrum3_000300,Spectrum3000300,Spectru
m3-000300,"Spectrum3 000300",Spectrum4_000148,Spectrum4000148,Spectrum4-000148,"Spectrum4 000148",Spectrum5_000810,Spectrum5000810,Spectrum5-000810,"Spectrum5 000810",T1005,T1005L,1500120,Amoxicillin,
"Amoxicillin trihydrate",AMOXICILLIN}

> <pdid>
PD002475

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{32324,40469541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17554

> <plate>
PLATE 004

> <well>
C18

> <supplier_cmpd_name>
Palmitoleic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4872

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
   13.3280   -3.3713    0.0000 Na  0  3
    7.6305  -12.9774    0.0000 C   0  0
    8.6962  -11.9218    0.0000 C   0  0
    8.3155  -10.4700    0.0000 N   0  0
    6.8679  -10.0770    0.0000 C   0  0
    6.4845   -8.6268    0.0000 C   0  0
    7.5486   -7.5696    0.0000 N   0  0
    7.1620   -6.1194    0.0000 C   0  0
    8.2244   -5.0604    0.0000 O   0  0
    5.7131   -5.7282    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9105    6.2349    0.0000 C   0  0
    6.3894   -3.2185    0.0000 C   0  0
    6.0055   -1.7684    0.0000 C   0  0
    7.0693   -0.7109    0.0000 C   0  0
    8.5170   -1.1034    0.0000 C   0  0
    9.5808   -0.0458    0.0000 O   0  0
    8.9010   -2.5534    0.0000 C   0  0
    7.8372   -3.6109    0.0000 C   0  0
    8.9962   -7.9627    0.0000 C   0  0
   10.0604   -6.9056    0.0000 O   0  0
    9.3797   -9.4129    0.0000 C   0  0
   10.8273   -9.8059    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 15  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 33 34  1  0
 11 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
  7 42  1  0
 42 43  2  0
 42 44  1  0
 44  4  1  0
 44 45  2  0
M  CHG  2   1   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17555

> <plate>
PLATE 004

> <well>
C19

> <supplier_cmpd_name>
Cefoperazone sodium

> <ctcr_id>
4886

> <supplier_cmpd_id>
T1218

> <smiles>
[Na+].CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C([O-])=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{62893-20-3,62893203,"Cefoperazone Sodium, USP, Antibacterial.",NCGC00094952-01,NCGC0009495201,"lic acid, sodium salt","CEFOPERAZOLE SODIUM",SPECTRUM1502042,CHEMBL1572125,HMS500G10,HMS1921H08,HMS2092B
08,1094606-34-4,1094606344,CCG-39611,CCG39611,KM0669,AKOS000489775,AKOS0032749,T1218,1502042,"Cefoperazone sodium","CEFOPERAZONE SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23665356}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2014   -1.5008    0.0000 C   0  0
    3.9028   -2.2516    0.0000 O   0  0
    6.5007   -2.2504    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17556

> <plate>
PLATE 004

> <well>
C20

> <supplier_cmpd_name>
trans-Aconitic acid

> <ctcr_id>
6312

> <supplier_cmpd_id>
T4861

> <smiles>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <pd_targets>
{KDM4E,TSHR,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Glycohormone recept
or"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ACO2}

> <broad_moa>
{}

> <synonyms>
{"trans-Aconitic acid","transAconitic acid",4023-65-8,4023658,trans-Aconitate,transAconitate,"(E)-prop-1-ene-1,2,3-tricarboxylic acid","(E)prop1ene1,2,3tricarboxylic acid","(E)-1-Propene-1,2,3-tricarb
oxylic acid","(E)1Propene1,2,3tricarboxylic acid","ACONITIC ACID","(E)-Aconitic acid","(E)Aconitic acid","ACONITIC ACID, TRANS","trans Aconitic acid",UNII-7DB37960CW,UNII7DB37960CW,(1E)-prop-,(1E)prop
,T4861,310001}

> <pdid>
PD001974

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{444212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -7.9210    5.7135    0.0000 O   0  0
   -8.8026    4.5000    0.0000 C   0  0
   -7.9210    3.2864    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
    7.6990    2.9980    0.0000 O   0  0
    7.6990    1.4980    0.0000 S   0  0
    6.3997    0.7485    0.0000 O   0  0
    8.9983    0.7485    0.0000 O   0  0
    7.6990   -0.0020    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12  3  1  0
  8 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
  4 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
M  CHG  2   7   1  30  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17557

> <plate>
PLATE 004

> <well>
C21

> <supplier_cmpd_name>
Berberine hydrogen sulphate

> <ctcr_id>
12139

> <supplier_cmpd_id>
T5S0814

> <smiles>
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{633-66-9,633669,"BERBERINE SULFATE","Berberine hydrogen sulphate","Berberine bisulfate","Acid berberine sulfate","Berberine hemisulfate","Berberine sulfate (1:1)","Berberine sulphate","Berberine sulf
ate (JAN)","Berberine hydrogen su",T5S0814}

> <pdid>

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{12457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17559

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
5-Chloro-2-methoxyprocainamide

> <ctcr_id>
2202

> <supplier_cmpd_id>
T4616

> <smiles>
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,DRD2,RAB9A,HTR4,HTR3A,HTR3B,HTR2A,ADRA1A,ADRA1B,ADRA1D,DRD3,HTR2B,HTR2C,HTR3C,HTR3D,HTR3E,LMNA,ADRA2C,CHRM1,HTR6,ESR2,HTR1A,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA2B,ALB,MPO,ALDH1A1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Ion channel","Other nuclear protein","Transcription factor","Secrete
d protein",Transporter,"Ligand-gated ion channel","Nuclear receptor",Oxidoreductase,"Electrochemical transporter","5HT3 receptor","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carr
iers","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Ion channels",Transporters,"Ligand-gated ion channels","N
uclear hormone receptors","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic
)","Steroid hormone receptors","SLC22 family of organic cation and anion transporters","3A. Estrogen receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Class A/1
 (Rhodopsin-like receptors)",Xenobiotics,"Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Disease,"Cell Cycle
","Neuronal System","Immune System","Transport of small molecules","Signaling by Rho GTPases","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Intracellular signaling by second me
ssengers","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Rho GTPase cycle","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal t
ransmission","PIP3 activates AKT signaling","Metabolism of steroids","ROS and RNS production in phagocytes","Transport of bile salts and organic acids","metal ions and amine compounds","RHOBTB GTPase 
Cycle","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism","Events associated with phagocytoly
tic activity of PMN cells","Ethanol oxidation","Organic cation/anion/zwitterion transport","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling of bile acids and salts","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Nucle
ar Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,DRD2,HTR3A,HTR3B,HTR4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{bromopride,4093-35-0,4093350,Artomey,Valopride,Bromoprida,Viaben,"VAL 13081",4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-o-anisamide,4Amino5bromoN(2(diethylamino)ethyl)oanisamide,UNII-75473V2YZK,UNII75
473V2YZK,4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-2-methoxybenzamide,4Amino5bromoN(2(diethylamino)ethyl)2methoxybenzamide,Emepride,75473V2YZK,NCGC00016646-02,NCGC0001664602,CAS-4093,CAS4093,T1175,T10
69,T4616,1503108,Prestw-704,Bromopride,"Metoclopramide hydrochloride",5-Chloro-2-methoxyprocainamide,BROMOPRIDE}

> <pdid>
PD001072

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{2446}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.9095    2.9665    0.0000 N   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.0114    1.7529    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8928   -3.7517    0.0000 O   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7904   -6.0071    0.0000 C   0  0
   -9.0895   -5.2571    0.0000 C   0  0
   -9.0895   -3.7571    0.0000 N   0  0
   -7.7905   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 14 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17560

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
PIK-90

> <ctcr_id>
1133

> <supplier_cmpd_id>
T2461

> <smiles>
COc1ccc2C3=NCCN3C(=Nc2c1OC)NC(=O)c4cccnc4

> <pd_targets>
{PIK3C2B,PIK3CA,PIK3CB,PIK3CG,PRKDC,PIK3C2A,PIK3R1,PIK3CD,PIK3C3}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol-4-phosphate 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","Phosphatidylinositol 3-kinase family","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kina
ses","Innate Immune System","Cytokine Signaling in Immune system","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA
","Signaling by Interleukins","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","STING mediated induction of host immune responses",Interleukin-3,"Interleukin-5 and
 GM-CSF signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRS-mediated signalling","IRF3-mediated induction of type I IFN","Synthesis of PIPs at the early endos
ome membrane","Interleukin receptor SHC signaling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PIK90,"PIK 90",T2461,S1187,PIK-90}

> <pdid>
PD013020

> <targets>
{PI3K,"PI3K ALPHA"}

> <classes>
{}

> <pubchem_cids>
{6857685}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17561

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Bromopride

> <ctcr_id>
2202

> <supplier_cmpd_id>
T1175

> <smiles>
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,DRD2,RAB9A,HTR4,HTR3A,HTR3B,HTR2A,ADRA1A,ADRA1B,ADRA1D,DRD3,HTR2B,HTR2C,HTR3C,HTR3D,HTR3E,LMNA,ADRA2C,CHRM1,HTR6,ESR2,HTR1A,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA2B,ALB,MPO,ALDH1A1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Ion channel","Other nuclear protein","Transcription factor","Secrete
d protein",Transporter,"Ligand-gated ion channel","Nuclear receptor",Oxidoreductase,"Electrochemical transporter","5HT3 receptor","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carr
iers","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Ion channels",Transporters,"Ligand-gated ion channels","N
uclear hormone receptors","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic
)","Steroid hormone receptors","SLC22 family of organic cation and anion transporters","3A. Estrogen receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Class A/1
 (Rhodopsin-like receptors)",Xenobiotics,"Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Disease,"Cell Cycle
","Neuronal System","Immune System","Transport of small molecules","Signaling by Rho GTPases","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Intracellular signaling by second me
ssengers","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Rho GTPase cycle","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal t
ransmission","PIP3 activates AKT signaling","Metabolism of steroids","ROS and RNS production in phagocytes","Transport of bile salts and organic acids","metal ions and amine compounds","RHOBTB GTPase 
Cycle","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism","Events associated with phagocytoly
tic activity of PMN cells","Ethanol oxidation","Organic cation/anion/zwitterion transport","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling of bile acids and salts","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Nucle
ar Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,DRD2,HTR3A,HTR3B,HTR4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{bromopride,4093-35-0,4093350,Artomey,Valopride,Bromoprida,Viaben,"VAL 13081",4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-o-anisamide,4Amino5bromoN(2(diethylamino)ethyl)oanisamide,UNII-75473V2YZK,UNII75
473V2YZK,4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-2-methoxybenzamide,4Amino5bromoN(2(diethylamino)ethyl)2methoxybenzamide,Emepride,75473V2YZK,NCGC00016646-02,NCGC0001664602,CAS-4093,CAS4093,T1175,T10
69,T4616,1503108,Prestw-704,Bromopride,"Metoclopramide hydrochloride",5-Chloro-2-methoxyprocainamide,BROMOPRIDE}

> <pdid>
PD001072

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{2446}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 N   0  0
  -11.7159   12.7250    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37  3  1  0
 37 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17562

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
BI 2536

> <ctcr_id>
1569

> <supplier_cmpd_id>
T6173

> <smiles>
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O

> <pd_targets>
{PHKG2,TAOK1,CAMK2G,PRKD3,SLK,CHEK2,PRKCG,CSNK1G3,ALK,IRAK4,DAPK3,CSNK1D,EGFR,FER,CAMK2D,PRKD2,MINK1,RPS6KA3,MAP4K4,CLK2,PTK2,FES,PTK2B,CAMK2B,NEK4,INSR,CSNK1G1,CLK4,PLK3,CDC42BPA,MELK,NEK2,BRD4,MAPK7
,CLK3,MYO3A,RIOK1,GRK7,PLK1,MET,CAMK1D,STK10,PLK2,CIT,STK16,CSNK1G2,IRAK1,CDK7,CSNK1A1,TTK,DMPK,DAPK1,ABL1,BRDT,RPS6KA4,AAK1,HIPK1,TAOK3,HIPK2,MYLK,NIM1K,TAF1,GAK,CAMKK2,PIP4K2C,MAP3K19,CAMKK1,HIPK4,P
IK3CD,DAPK2,HUNK,CSNK1E,EIF2AK2,RPS6KA1,FLT3,MYO3B,STK33,NEK7,RPS6KA5,RPS6KA6,NEK3,PRKD1,RIOK3,CLK1,RPS6KA2,MAPK10,SYK,HIPK3,DCLK1,MERTK,CDK4,CAMK2A,LTK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,"Protein Kinase",Bromodomain,"CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CK1 protein kinase group","TKL 
protein kinase group","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase PHk family","STE protein kinase STE20 fami
ly","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","CAMK protein kinase RAD53 family","AGC protein kinase PKC family","CK1 protein kinase CK1 family","TKL protein kinase STKR fami
ly","TKL protein kinase IRAK family","CAMK protein kinase DAPK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Fer family","AGC protein kinase RSK family","CMGC protein kinase C
LK family","Tyrosine protein kinase Fak family","Other protein kinase NEK family","Tyrosine protein kinase InsR family","Other protein kinase PLK family","AGC protein kinase DMPK family","CAMK protein
 kinase CAMK1 family","CMGC protein kinase MAPK family","Atypical protein kinase RIO family","AGC protein kinase GRK family","Tyrosine protein kinase Met family","Other protein kinase NAK family","CMG
C protein kinase CDK family","Other protein kinase TTK family","Tyrosine protein kinase Abl family","CMGC protein kinase DYRK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK fami
ly","STE protein kinase STE11 family","Other protein kinase PEK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase unique family","Tyrosine protein kinase Syk family","CAMK protein ki
nase DCAMK1 family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase TAO subfamily","STE protein kinase SLK subfamily","AGC protein kinase PKC alpha subfam
ily","CK1 protein kinase CK1-g","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","AGC protein kinase RSK subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase
 MELK subfamily","CMGC protein kinase ERK5","STE protein kinase NinaC subfamily","Atypical protein kinase RIO1 subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","AGC protein ki
nase CRIK subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase NIM1 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase PKR","Other protein kinase Nek1","Atypical protein kinase RIO3 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Enzymatic bromodomain-containing proteins",Atypical,"Non-enzymatic BRD containing proteins","Lipid modifying kinases","Phosphorylase kinase (PHK) family","STE20 family","CAMK2 family","Protein k
inase D (PKD) family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Death-associated kinase (DAPK) family
","RSK family","CLK family","Other protein kinases","DMPK family","Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","RIO family","G protein-coupled receptor kinases 
(GRKs)","CAMK1 family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Myosin Light Chain Kinase (MLCK) family","TAF1 family","Ty
pe II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","CAMK-unique family","DCAMKL family","TAO subfamily","SLK subfamily","CH
K1 subfamily","Alpha subfamily","Receptor tyrosine kinases (RTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","RSK subfamily","NIM
A (never in mitosis gene a)- related kinase (NEK) family","Polo-like kinase (PLK) family","GEK subfamily","MELK subfamily","ERK subfamily","NinaC subfamily","RIO1 subfamily","Opsin/rhodopsin kinases",
"Other DMPK family kinases","NAK family","CDK7 subfamily","TTK family","MSK subfamily","HIPK subfamily","NIM1 subfamily","Numb-associated kinase (NAK) family","CAMKK family","STE20 subfamily","HUNK su
bfamily","PEK family","RIO3 subfamily","JNK subfamily","CDK4 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","
Fer family","Fak family","Type II RTKs: Insulin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Abl family","Meta subfamily","Other PEK family kinases","Type III RTKs: 
PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Programmed Cell Death","Signal Transduction","Cellular responses to external stimuli",Disease,"Development
al Biology","Metabolism of RNA","Muscle contraction","Vesicle-mediated transport",Hemostasis,"Metabolism of carbohydrates",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System",Apoptosis,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Infectious disease","Nervous system developmen
t","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","rRNA processing","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Cardiac conduction","Membrane Trafficking","Cell surface interactions at the vascular wall","Glycogen metabolism","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Sphingolipid metabolism","Generic Transcription Pathway","Toll-like Receptor Cascades","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","GPCR downstream
 signalling","Signaling by SCF-KIT","Cellular Senescence","Leishmania infection","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Regulation of mitotic cell cycle","SARS-CoV
 Infections","rRNA processing in the nucleus and cytosol","Neutrophil degranulation","RHO GTPase Effectors","HIV Infection","Signaling by WNT in cancer","Ion homeostasis","Clathrin-mediated endocytosi
s","trans-Golgi Network Vesicle Budding","Influenza Infection","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Glycogen breakdown (glycogenolysis)","Mitotic Metaphase and Anaph
ase","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","Glutamate binding","activation of AMPA receptors and synaptic plas
ticity","Toll Like Receptor 2 (TLR2) Cascade","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G alpha (q) signalling events","Oxidative Stress Induced Senesce
nce","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Semaphorin interactions","Interleukin-2 family signaling","Negative regulation of the PI3K/AKT network","APC/C-mediated degradation of 
cell cycle proteins","Potential therapeutics for SARS","Major pathway of rRNA processing in the nucleolus and cytosol","G alpha (i) signalling events","Leishmania parasite growth and survival","RHO GT
Pases activate CIT","HIV Life Cycle","Signaling by AMER1 mutants","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","RHO GTPases activate PAKs","Golgi Associated Vesicle Bioge
nesis",Interleukin-3,"Interleukin-5 and GM-CSF signaling","NS1 Mediated Effects on Host Pathways","Insulin receptor signalling cascade","Mitotic Prophase","G1 Phase","Mitotic Anaphase","Post NMDA rece
ptor activation events","Regulation of TP53 Activity","Trafficking of AMPA receptors","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Gastrin-CREB signalling pathway via PKC and MAPK",
"MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","CRMPs in Sema3A signaling","Interleukin-2 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Activation of APC/C and A
PC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Sema4D in semaphorin signaling","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV
 Life Cycle","Truncations of AMER1 destabilize the destruction complex","Recycling pathway of L1","Interleukin receptor SHC signaling","Inhibition of PKR","IRS-mediated signalling","Nuclear Envelope B
reakdown","Cyclin D associated events in G1","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Deg
radation","Trafficking of GluR2-containing AMPA receptors","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosom
e","EGFR Transactivation by Gastrin","MAP kinase activation","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"The phototransduction cascade","Sema4D mediated inhibition of cell attachment and migration","CD163 mediating an anti-inflammatory response","Transcription of the HIV genome","Activation of AMPK dow
nstream of NMDARs","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","PI3K Cascade","Activation of NIMA Kinases NEK9",NEK6,NEK7,"FCGR3A-mediated IL10 synthesi
s","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 med
iated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK ac
tivation","HIV Transcription Elongation","HIV Transcription Initiation","PI5P Regulates TP53 Acetylation","RSK activation","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK ta
rgets","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{BRD4,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 2536",755038-02-9,755038029,BI-2536,BI2536,UNII-4LJG22T9C6,UNII4LJG22T9C6,(R)-BI-2536,(R)BI2536,4LJG22T9C6,CHEMBL513909,C28H39N7O3,"US8598172, 5",R78,PubChem22397,cc-627,cc627,MLS006011060,SCHEMB
L372489,GTPL5666,BDBM25121,AOB1365,DTXSID20226442,SYN1019,BCPP000342,AMY24180,EX-A2350,EXA2350,T6173,S1109}

> <pdid>
PD003209

> <targets>
{PLK,PLK1}

> <classes>
{}

> <pubchem_cids>
{11364421}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 31  0  0  0  0            999 V2000
   15.1876   -3.0043    0.0000 H   0  3
   12.6876   -3.0043    0.0000 H   0  3
   10.1876   -3.0043    0.0000 Cl  0  5
    7.6876   -3.0043    0.0000 Cl  0  5
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 13  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  9 31  1  0
 31 32  1  0
 32  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17563

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Trifluoperazine dihydrochloride

> <ctcr_id>
3119

> <supplier_cmpd_id>
T1222

> <smiles>
[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{NS3,SIGMAR1,LMNA,MAPT,ALDH1A1,CHRM1,THPO,CYP2D6,CYP1A2,ADRA1A,ADRA1B,ADRA1D,NFKB1,FFP,CYP3A4,NFO,DRD2,HTR2C,CHRM2,HRH1,HTR2A,CHRM3,DRD4,HTR1A,CALM,POLB,GMNN,TPR,ADRA2A,HTR7,HTR6,ADRA2C,WDR48,GUSB,ATP
2A1,ERG2,LEF,ABCB1,EBP,CALM1,KMT2A,MEN1,CYP2C19,MAPK1,ALB,DRD3,EBPL,ALOX15,TP53,LYZ1,HTR2B,HSD17B10,PDR5,ADRA2B,TSHR,PRKCZ,USP1,RAD52,SCN1A,SCN2A,SCN3A,KDM4E,RORC,NPSR1,HTT,PMP22,MTOR,PRKDC,KCNH2,CALY
,S100A4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Secreted protein","Transcription factor","Ion channel",Protease
,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Hydrolase,"Primary active transporter",Isomerase,Reader,Kinase,"Voltage-gated ion channel",Eraser,"Nuclear receptor"
,"Serine protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","P-type ATPase","Metallo protease","ATP-binding cassette",
Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease","Voltage-gated sodium channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Potassium channels","Ser
ine protease PA clan","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Metallo protease MAE clan","ABCB subfamily","Cytochrome
 P450 family 2C","CMGC protein kinase group","Glycohormone receptor","AGC protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","
Short peptide receptor (family A GPCR)","Atypical protein kinase group","Voltage-gated potassium channel","Serine protease S29 family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1
A1","Adrenergic receptor","Cytochrome P450 3A4","Dopamine receptor","Serotonin receptor","Histamine receptor","Metallo protease M34 family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","AG
C protein kinase PKC family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase E
RK1","AGC protein kinase PKC iota subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Sigma receptors","G protein-coupled receptors","Cytochrome P450","P-type ATPases","ATP-binding cassette transporter family","Kin
ases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising s
ubset","CYP1 family","CYP3 family","Dopamine receptors","5-Hydroxytryptamine receptors","Histamine receptors",Adrenoceptors,"P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCB subfamily","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Glycoprotein hormone receptors","AGC: Containing PKA",PKG,"PKC families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Neurope
ptide S receptor",Atypical,"Potassium channels","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Volta
ge-gated potassium channels","ERK subfamily","Iota subfamily","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Neuronal System",Metabolism,"Signal Transduction",Hemostasis,"Immune System","DNA Repair","Gene expression (Transcription)","Developmental Biology","Muscle contraction","Infecti
ous disease",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Metabo
lism of lipids","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","Diseases of metabolism","Platelet homeostasis","Abacavir transport and metabo
lism","Innate Immune System","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by Nuclear Receptors","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","N
ervous system development","Cardiac conduction","SARS-CoV Infections","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligan
d binding","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and
 G1/S transition","Leishmania infection","Signaling by PDGFR in disease","Diseases of carbohydrate metabolism","Platelet calcium homeostasis","Uptake and actions of bacterial toxins","Abacavir transme
mbrane transport","Metabolism of steroids","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","ESR-mediated signaling","Homology Directed Repair","Gener
ic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associated DNA","Phase 3 - rapid repolarisation","Potential therapeutics for S
ARS","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","
Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania parasite growth and surv
ival","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins",Mucopolysaccharidoses,"Reduction of cytosolic Ca++ levels","Uptake and function of anthrax toxins","Cholesterol biosynthesis","Toll Lik
e Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Extra-nuclear estrogen signaling","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","STING mediated induction of h
ost immune responses","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors",Xenobiotics,"Interleukin-1 signaling","Biosynthesis of maresins","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","MPS VII - Sly syndrome","Cholesterol biosynthesis via desmo
sterol","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Estrogen-stimulated signaling through PRK
CZ","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","IRF3-mediated inductio
n of type I IFN","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealky
lated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Dopamine receptors","Serotonin receptors","Histamine receptors",Adrenoceptors,"ADORA2B mediated anti-
inflammatory cytokines production","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Stabilization of p53","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear 
events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,CALM1,CALY,DRD2,DRD4,HRH1,HTR2A,HTR2C,S100A4,TNNC1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW31,"Trifluoperazine dihydrochloride",440-17-5,440175,"Trifluoperazine hydrochloride","Trifluoperazine 2HCl",Stelazine,Terfluzine,"Trifluoperazine HCl",Triphthazine,Eskazinyl,Jatroneural,Triftazi
n,Tryptazine,Trazine,Fluoperazine,Eskazine,Trifluoroperazin,1500591,Prestw-313,"TRIFLUOPERAZINE HYDROCHLORIDE"}

> <pdid>
PD003626

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{66064,15301951,25137853}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5998    1.4987    0.0000 C   0  0  2  0  0  0
    3.8976    0.7465    0.0000 C   0  0
    2.6028    2.9995    0.0000 N   0  0
    3.9035    3.7482    0.0000 C   0  0
    5.2001    2.9938    0.0000 N   0  0
    6.5017    3.7394    0.0000 C   0  0
    6.5067    5.2394    0.0000 N   0  0
    5.2103    5.9938    0.0000 C   0  0
    4.9038    7.4613    0.0000 N   0  0
    3.4125    7.6232    0.0000 C   0  0
    2.7978    6.2549    0.0000 N   0  0
    3.9087    5.2482    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11  6  1  0
  8 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17564

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
Acalisib

> <ctcr_id>
12141

> <supplier_cmpd_id>
T2682

> <smiles>
n1c(n(c(=O)c2cc(ccc12)F)c1ccccc1)[C@H](C)Nc1[nH]cnc2ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acalisib,870281-34-8,870281348,"Acalisib (GS-9820)","Acalisib (GS9820)",UNII-OVW60IDW1D,UNIIOVW60IDW1D,GS-9820,GS9820,OVW60IDW1D,6-fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4-one
,6fluoro3phenyl2((1S)1(7Hpurin6ylamino)ethyl)quinazolin4one,"Acalisib (INN)",CAL-120,CAL120,SCHEMBL356539,CHEMBL4303323,SCHEMBL17518095,GTPL10096,"CAL 120",BDBM21735,T2682}

> <pdid>

> <targets>
{PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{11618268}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 22  0  0  0  0            999 V2000
   15.4003    0.3761    0.0000 H   0  3
   12.9003    0.3761    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 C   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17565

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
Tiapride hydrochloride

> <ctcr_id>
921

> <supplier_cmpd_id>
T1292

> <smiles>
[H+].[Cl-].CCN(CC)CCNC(=O)c1cc(ccc1OC)[S](C)(=O)=O

> <pd_targets>
{BLM,NFO,RORC,LMNA,CHRM1,CYP2D6,DRD2,STAT6,TSHR,DRD3,ADRA2A,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR6,HTR7,ADRA1A,ADRA1B,ADRA1D,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor",Hydrolase,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2D","
Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Cytochrome P450 2D6","Dopamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Transcription factors","1F. Retinoic acid-related orphans","Acetylcholine recept
ors (muscarinic)","CYP2 family: drug metabolising subset","Dopamine receptors","STAT transcription factors","Glycoprotein hormone receptors",Adrenoceptors}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cell Cycle","Signal Transduction",Metabolism,"Immune System",Disease,"DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Signal
ing by GPCR","Biological oxidations","Innate Immune System","Infectious disease","Homology Directed Repair","Generic Transcription Pathway","M Phase","GPCR ligand binding","Phase I - Functionalization
 of compounds","Cytosolic sensors of pathogen-associated DNA","Leishmania infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3"
,"Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Leishmania parasite growth 
and survival","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"STAT6-mediated inductio
n of chemokines","Anti-inflammatory response favouring Leishmania parasite infection","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptor
s","CYP2E1 reactions","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{DRD2,DRD3}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Tiapride hydrochloride",51012-33-0,51012330,"Tiapride (hydrochloride)","Tiapride HCl",Tiapridal,MLS000069678,UNII-25N106WEDO,UNII25N106WEDO,MFCD00133861,SMR000058514,"51012-33-0 (HCl)","51012330 (HC
l)",DSSTox_CID_25210,DSSToxCID25210,DSSTox-CID-25210,"DSSTox CID 25210",DSSTox_RID_80753,DSSToxRID80753,DSSTox-RID-80753,"DSSTox RID 80753",DSSTox_GSID_45210,DSSToxGSID45210,DSSTox-GSID-45210,"DSSTox 
GSID 45210",N-(2-(Diethylam,N(2(Diethylam,T1292,1503086,Prestw-216,"TIAPRIDE HYDROCHLORIDE"}

> <pdid>
PD013238

> <targets>
{}

> <classes>
{neuroleptic}

> <pubchem_cids>
{5702214,39855,657300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 13  9  2  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17566

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Idelalisib

> <ctcr_id>
7581

> <supplier_cmpd_id>
T1894

> <smiles>
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5

> <pd_targets>
{PIK3C3,PIK3CD,PIK3CG,PIK3CB,PIK3CA,PIK3R1,PRKDC,PIK3R2}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by grow
th factor receptors and second messengers","Innate Immune System","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Signaling by FGFR in disease","Cytosolic sensor
s of pathogen-associated DNA","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Signaling by FGFR1 in disease","STING mediated induction of host
 immune responses","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRF3-mediated induction of type I IFN",
"PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AL101 (IDELALISIB",GS-1101,GS1101,SCHEMBL356400,Idelalisib,870281-82-6,870281826,CAL-101,CAL101,Zydelig,"CAL 101",1146702-54-6,1146702546,UNII-YG57I8T5M0,UNIIYG57I8T5M0,"CAL-101 (Idelalisib, GS-1101
)","CAL101 (Idelalisib, GS1101)","Idelalisib (CAL-101)","Idelalisib (CAL101)","GS 1101",(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinaz,(S)2(1(9Hpurin6ylamino)propyl)5fluoro3phenylquinaz,
T1894,759224,S2226,SY-CAL101}

> <pdid>
PD003400

> <targets>
{PI3K-delta,PI3K}

> <classes>
{}

> <pubchem_cids>
{11625818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8978    3.7504    0.0000 C   0  0
    3.8987    5.2504    0.0000 F   0  0
    5.1966    3.0000    0.0000 F   0  0
    5.1972    4.4998    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
   10.1978   -3.3762    0.0000 Cl  0  0
    7.6978   -3.3762    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28 12  1  0
  7 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17567

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
Flupenthixol dihydrochloride

> <ctcr_id>
11131

> <supplier_cmpd_id>
T2564

> <smiles>
OCCN1CCN(CCC=C2c3c(Sc4c2cccc4)ccc(C(F)(F)F)c3)CC1.Cl.Cl

> <pd_targets>
{CYP3A4,SIGMAR1,CYP2D6,DRD2,KCNK2,HTR2C,DRD5,ADRA2C,HTR1A,SLC22A1,CYP1A2,DRD3,NFKB1,THPO,TP53,MAPK1,CYP2C19,CHRM1,TSHR,HTR2A,WDR48,GMNN,PMP22,KMT2A,MEN1,LMNA,NFO,HTT,USP1,RORC,ALD,MAPT,DRD1,DRD4,FFP,M
TOR,ADRA1A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Other cytosolic protein","Unclassified protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion
 channel","Electrochemical transporter",Kinase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers"
,"Cytochrome P450 family 1","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Two-pore domain potassium channel","SLC22 
family of organic cation and anion transporters","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6"
,"Dopamine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Acetylcholine receptor","CMGC protein kinase ERK1","Epig
enetic regulator","Other nuclear protein",Reader,Hydrolase,Protease,"Nuclear receptor",Transferase,Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","N
uclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Ion channels",Transporters,"Cytochrome P450","Sigma receptors","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carrier
s","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Potassium channels","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC22 family of organic cation 
and anion transporters","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","Two P domain potassium channels","Organic
 cation transporters (OCT)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Transport of small molecules","Immune System",Hemostasis,"Cell Cycle","Metabolism of lipids","Infectious disease","Biological oxidations","
Signaling by GPCR","Potassium Channels","SLC-mediated transmembrane transport","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Innate 
Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Phase I - Functionalization of compounds","GPCR ligand binding","Tandem pore domain potassium channels
","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints",
"Toll-like Receptor Cascades","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","TWIK related p
otassium channel (TREK)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Interleukin-1 family signaling","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 5 (TLR5) Cascade","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Interl
eukin-1 signaling","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Dopamine receptors","Serotonin receptors"
,"ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization 
of p53","MAP kinase activation","Muscarinic acetylcholine receptors","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs a
re inactivated","Developmental Biology","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","RNA P
olymerase II Transcription","Transmission across Chemical Synapses","Signaling by PDGFR in disease","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","G1/S Transition","Mitotic Me
taphase and Anaphase","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Activatio
n of the pre-replicative complex","Mitotic Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulati
on of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Reg
ulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,CHRM1,DRD1,DRD2,DRD3,DRD5,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Flupenthixol dihydrochloride",2413-38-9,2413389,51529-01-2,51529012,"cis-(Z)-Flupentixol Dihydrochloride","cis(Z)Flupentixol Dihydrochloride","Fupentixol dihydrochloride",(E/Z)-Fupentixol,(E/Z)Fupen
tixol,DTXSID9058737,"(E/Z)-Fupentixol Dihydrochloride","(E/Z)Fupentixol Dihydrochloride",AOB3077,BCP09435,BCP12120,AKOS024457954,T2564}

> <pdid>
PD013866

> <targets>
{Dopamine}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{17011}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.3787    3.8597    0.0000 N   0  0
    1.8375    5.2879    0.0000 C   0  0
    3.3367    5.2926    0.0000 C   0  0
    4.3367    6.4106    0.0000 C   0  0
    3.8684    7.8357    0.0000 N   0  0
    5.8050    6.1036    0.0000 N   0  0
    6.2732    4.6786    0.0000 C   0  0
    5.2732    3.5606    0.0000 N   0  0
    3.8050    3.8675    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17568

> <plate>
PLATE 004

> <well>
D12

> <supplier_cmpd_name>
PIK-293

> <ctcr_id>
647

> <supplier_cmpd_id>
T3348

> <smiles>
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4ncc5c(N)ncnc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{IK29,PIK-293,PIK293,900185-01-5,900185015,"PIK 293",cc-612,cc612,MLS006010992,SCHEMBL1296650,CHEMBL3182327,DTXSID40692887,EX-A880,EXA880,HMS3655H10,BCP02571,MFCD20272930,s2207,ZINC51768817,AKOS030627
137,CCG-268621,CCG268621,NCGC00346579-01,NCGC0034657901,NCGC00346579-02,NCGC0034657902,NCGC00346579-03,NCGC0034657903,AC-33120,AC33120,HY-1,HY1,T3348,S2207}

> <pdid>
PD010826

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{53245636}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.6876   -4.1268    0.0000 Cl  0  0
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 12  1  0
 26 20  1  0
  8 27  1  0
 27 28  1  0
 28  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17569

> <plate>
PLATE 004

> <well>
D13

> <supplier_cmpd_name>
Zuclopenthixol

> <ctcr_id>
3908

> <supplier_cmpd_id>
T4117

> <smiles>
Cl.OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1

> <pd_targets>
{CYP2D6,LMNA,CYP2C19,DRD2,CYP3A4,RORC,CYP1A2,HTR6,DRD5,ADRA1A,ADRA2A,HTR2A,HRH1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 2","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome
 P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor","Cytochrome P450 3A4","Nuclear hormone rece
ptor subfamily 1 group F member 3","Cytochrome P450 1A1","Serotonin receptor","Adrenergic receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Dopamine receptors","CYP3 family","1F. Retinoic acid-related orp
hans","CYP1 family","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Signaling by GPCR","Infectious disease","Metabolism of lipids","RNA Polymerase
 II Transcription","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription 
Pathway","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DHA-derived S
PMs","Transcriptional regulation by RUNX3",Xenobiotics,"Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin
s","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthes
is of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,DRD1,DRD2,DRD5,HRH1,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Zuclopenthixol hydrochloride",MLS002154089,NSC329015,SMR001233397,"Chlorpenthixol dihydrochloride","FDA 0199",NSC64087,"W 2304",SCHEMBL1230995,CHEMBL1437855,HMS1571G17,NSC-64087,NSC-329015,SR-010008
38824,SR01000838824,SR-01000838824-2,SR010008388242,T4117,Prestw-998,Zuclopenthixol}

> <pdid>
PD009440

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25102584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.3787    3.8597    0.0000 N   0  0
    1.8375    5.2879    0.0000 C   0  0
    0.9515    6.4991    0.0000 C   0  0
   -0.5427    6.4495    0.0000 C   0  0
   -1.3347    7.7234    0.0000 C   0  0
   -0.6274    9.0462    0.0000 C   0  0
    0.8718    9.0951    0.0000 C   0  0
    1.5790   10.4179    0.0000 O   0  0
    1.6637    7.8212    0.0000 C   0  0
    3.3367    5.2926    0.0000 C   0  0
    4.3367    6.4106    0.0000 C   0  0
    3.8684    7.8357    0.0000 N   0  0
    5.8050    6.1036    0.0000 N   0  0
    6.2732    4.6786    0.0000 C   0  0
    5.2732    3.5606    0.0000 N   0  0
    3.8050    3.8675    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 23 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 21  1  0
 37 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17570

> <plate>
PLATE 004

> <well>
D14

> <supplier_cmpd_name>
PIK-294

> <ctcr_id>
6151

> <supplier_cmpd_id>
T2297

> <smiles>
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5cccc(O)c5)c6c(N)ncnc46

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CB,ABL1,PIK3CG,PRKDC,SRC,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase PIKK family","Tyrosine protein kinas
e Src family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","TK: Tyrosine kinase","Pho
sphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","Other PIKK family kinases","FRAP subfamily","Abl family","Src family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Im
mune system","Signaling by Receptor Tyrosine Kinases","Infectious disease","Metabolism of lipids","Innate Immune System","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by 
Interleukins","Signaling by Insulin receptor","Leishmania infection","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","Signaling by NTRKs","Generic Transcription Pathway","Sign
aling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Parasite infection","PI Metabolism","STING mediated induction of host immune respon
ses","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","IRS-mediated signalling","Leishmania phagocytosis","Synth
esis of PIPs at the plasma membrane","IRF3-mediated induction of type I IFN","Signalling to ERKs","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","FCGR3A-med
iated phagocytosis","Signalling to RAS","Regulation of TP53 Expression and Degradation","p38MAPK events","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{IK29,PIK-294,PIK294,900185-02-6,900185026,"PIK 294",C28H23N7O2,cc-610,cc610,MLS006010993,SCHEMBL1952680,CHEMBL1241767,BDBM36411,AOB6611,DTXSID20648004,SYN1098,HMS3244E13,HMS3244E14,HMS3244F13,HMS3655
P12,BCP01970,EX-A2568,EXA2568,s2227,ZINC62260316,AKOS026750411,CCG-269607,CCG269607,CS-,CS,T2297,SY-PIK294,S2227}

> <pdid>
PD010815

> <targets>
{delta,PI3K,PIK3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{24905149}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -8.2696   -5.9112    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17571

> <plate>
PLATE 004

> <well>
D15

> <supplier_cmpd_name>
Droperidol

> <ctcr_id>
5208

> <supplier_cmpd_id>
T0990

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34

> <pd_targets>
{KDM4E,CYP3A4,HTR4,KCNH2,LMNA,HIF1A,ADRA1A,DRD2,RORC,CYP2D6,SCN1A,SCN2A,SCN3A,KMT2A,MEN1,POLB,MAPT,LEF,ADRA1B,AMPC,MAPK1,ADRA1D,DRD3,CHRM4,HTR1A,ADRA2A,HRH1,HTR2C,HTR2A,ADRA2C,ADRA2B,CHRM5,CACNA1C,CAC
NA1D,CACNA1F,CACNA1S,HTR2B,DRD4,PMP22,FTL}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Eraser,"Cytochrome P450","Family A G pr
otein-coupled receptor","Voltage-gated ion channel","Nuclear receptor",Reader,Protease,Hydrolase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Potas
sium channels","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Voltage-gated sodium channel",Bromodomain,"Metallo protease","Protein Kinase","Voltage-gated calcium channel","Jumonji
 domain-containing","Cytochrome P450 family 3A","Monoamine receptor","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Metallo protease MAE 
clan","CMGC protein kinase group","Cytochrome P450 3A4","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Me
tallo protease M34 family","CMGC protein kinase MAPK family","Acetylcholine receptor","Histamine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1.14.11
.- Histone demethylases","CYP3 family","5-Hydroxytryptamine receptors","Potassium channels",Adrenoceptors,"Dopamine receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subse
t","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Histamine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Cell Cycle","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","DNA Repair","Neuronal System","Immune System","D
evelopmental Biology","Vesicle-mediated transport","Metabolism of lipids","Infectious disease","Cardiac conduction",Mitotic,"Cellular responses to stress","Signaling by GPCR","RNA Polymerase II Transc
ription","Biological oxidations","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Nervous system development","Membrane Trafficking","Biosynthesis of specialized 
proresolving mediators (SPMs)","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","Cellular response to hypoxia","GPCR ligand binding","Generic Transcription Pathway","Phase I - Functio
nalization of compounds","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Toll-like Receptor Cascades
","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Mitotic Metaphase
 and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by su
bstrate type","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Toll Like R
eceptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding
 receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","MyD88 cascade initiated on plasma 
membrane","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Dopamine receptors","CYP2E1 reactions","Activa
tion of AMPK downstream of NMDARs","MAP kinase activation","Muscarinic acetylcholine receptors","Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targ
ets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,DRD2,DRD3,DRD4,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{droperidol,548-73-2,548732,Droleptan,Inapsine,Dehydrobenzperidol,Dridol,Properidol,Sintodril,Sintosian,Inapsin,Vetkalm,Halkan,Deidrobenzperidolo,Inopsin,Innovar,Inappin,Innovan,McN-JR-4749,McNJR4749,
Inoval,Dehidrobenzperidol,Droperidolum,Droperidolo,Leptanal,Le,T0990,SAM001247013,1501002,Prestw-360,Droperidol,CPD000058855,DROPERIDOL}

> <pdid>
PD001512

> <targets>
{}

> <classes>
{neuroleptic}

> <pubchem_cids>
{3168}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 C   0  0
   -1.0080   -7.8729    0.0000 C   0  0
    0.4519   -8.1574    0.0000 S   0  0
    0.6162   -9.6484    0.0000 C   0  0
    1.9191  -10.3918    0.0000 O   0  0
   -0.7510  -10.2654    0.0000 N   0  0
   -1.7603   -9.1558    0.0000 C   0  0
   -3.2522   -9.3113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17572

> <plate>
PLATE 004

> <well>
D16

> <supplier_cmpd_name>
AS-252424

> <ctcr_id>
7705

> <supplier_cmpd_id>
T6208

> <smiles>
Oc1cc(F)ccc1c2oc(cc2)/C=C/3SC(=O)NC3=O

> <pd_targets>
{PIK3CG,PIK3CA,PIK3CB,PIK3CD,CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase CK2 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kina
ses","Cytokine Signaling in Immune system","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor","Signaling by Interleukins","PI Metabolism","Signaling by FGFR1 in d
isease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRS-mediated signalling"
,"Interleukin receptor SHC signaling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{S25242,AS-252424,AS252424,900515-16-4,900515164,"AS 252424",UNII-63D4RUV1GN,UNII63D4RUV1GN,63D4RUV1GN,CHEMBL379156,C14H8FNO4S,"PI 3-Kgamma/CKII Inhibitor","PI 3Kgamma/CKII Inhibitor",SCHEMBL1494573,G
TPL10578,EX-A473,EXA473,SYN1009,BCPP000387,DTXSID801017365,HMS3229L07,HMS3260O16,HMS3650K14,BCP01892,Tox21_500157,Tox21500157,Tox21-500157,"Tox21 500157","EMD 528112",528112}

> <pdid>
PD010893

> <targets>
{"PI 3-K?/CKII Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{11630874}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    3.7990    1.5001    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17573

> <plate>
PLATE 004

> <well>
D17

> <supplier_cmpd_name>
MPTP-hydrochloride

> <ctcr_id>
12142

> <supplier_cmpd_id>
T4081

> <smiles>
C1CC(=CCN1C)c1ccccc1.Cl

> <pd_targets>
{SLC18A2,MAOB}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Oxidoreductase,"SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Catecholamine turnover","SLC18 family of vesicular amine transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Dopamine Neurotransmitter Rel
ease Cycle","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTPHYDROCHLORID,23007-85-4,23007854,"MPTP hydrochloride","1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine Hydrochloride","1Methyl4phenyl1,2,3,6tetrahydropyridine Hydrochloride","MPTP (hydrochloride)","M
PTP HCl","Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride","Pyridine, 1,2,3,6tetrahydro1methyl4phenyl, hydrochloride",UNII-5O1K9K2EZM,UNII5O1K9K2EZM,5O1K9K2EZM,1-Methyl-4-pheny,1Methyl4
pheny,T4081,MPTP-hydrochloride}

> <pdid>
PD033593

> <targets>
{Dopamine,Apoptosis,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Apoptosis,Neuronal Signaling}

> <pubchem_cids>
{161406}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2482   -7.0118    0.0000 C   0  0
    3.1630   -8.0473    0.0000 C   0  0
    4.6022   -8.4694    0.0000 C   0  0
    5.6883   -7.4345    0.0000 C   0  0
    7.1276   -7.8569    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 N   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0084  -10.4988    0.0000 C   0  0
    1.3062   -9.7467    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  3  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 36 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17574

> <plate>
PLATE 004

> <well>
D18

> <supplier_cmpd_name>
Dactolisib

> <ctcr_id>
1084

> <supplier_cmpd_id>
T2235

> <smiles>
CN1C(=O)N(c2ccc(cc2)C(C)(C)C#N)c3c1cnc4ccc(cc34)c5cnc6ccccc6c5

> <pd_targets>
{ATR,CHEK1,PIK3CG,PIK3CD,PIK3CB,MTOR,PIK3R5,PIK3R1,PIK3CA,MAP4K2,LTK,JAK3,ALK,CSF1R,CLK4,PIK3C2B,PIK3C3,AURKB,ATM,PIK3C2A,LIMK1,LRRK2,NEK2,MLST8,RPTOR,CDK7,ACVR1,MET,MAP4K5,ABCB11,PIK3R2,PIK3R3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,Transferase,"Primary active transporter","Protein Kinase","ATP-binding cassette","Atypical protein kinase group","CAMK protein kinase group","STE protein kinase group","TK p
rotein kinase group","TKL protein kinase group","CMGC protein kinase group","Other protein kinase group","ABCB subfamily","Atypical protein kinase PIKK family","CAMK protein kinase CAMK1 family","STE 
protein kinase STE20 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CLK
 family","Other protein kinase AUR family","TKL protein kinase LISK family","TKL protein kinase LRRK family","Other protein kinase NEK family","CMGC protein kinase CDK family","Tyrosine protein kinase
 Met family","CAMK protein kinase CHK1 subfamily","Atypical protein kinase FRAP subfamily","STE protein kinase KHS subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfam
ily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","ATP-binding cassette transporter family",Atypical,"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying ki
nases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","Phosphatidyl inositol 3' kinase-related
 kinases (PIKK) family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","STE20 family","TK: Tyrosine kinase","CLK family","Phosphatidylinositol-4-phosphate 3-kinase 
family","Phosphatidylinositol 3-kinase family","Other protein kinases","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","ATR subfamily","CHK1 subfamily","FRAP subfamily","KHS subfami
ly","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Other PIKK family kinases","LIM domain kinase (LISK) family","Leucine-rich repeat kinase (L
RRK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","CDK7 subfamily","Receptor serine/threonine kinase (RSTK) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor fa
mily","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","LIMK subfamily","Type I receptor serine/threonine kinases","Type X RTKs: HGF (hepatocyte growth factor) recep
tor family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Immune System","Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","DNA Double-Strand Break Repair","Metabolism of lipids","C
ytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitoti
c,"Cell Cycle Checkpoints","Nervous system development","Signaling by Non-Receptor Tyrosine Kinases","Infectious disease","Homology Directed Repair","Phospholipid metabolism","Signaling by Interleukin
s","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by FGFR in disease","M Phase","G1/S DNA Damage Checkpoints","Axon guidance","Signaling by PTK6","Regulation of mitotic cel
l cycle","HIV Infection","Metabolism of steroids","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insu
lin receptor signalling cascade","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Interleukin-2 family signaling","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anap
hase","p53-Dependent G1/S DNA damage checkpoint","Semaphorin interactions","PTK6 promotes HIF1A stabilization","APC/C-mediated degradation of cell cycle proteins","HIV Life Cycle","Bile acid and bile 
salt metabolism","HDR through Homologous Recombination (HRR)","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","Regulation of TP53 Activity","F
GFR1 mutant receptor activation","Interleukin-15 signaling","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of PIPs at the early endosome membrane","Sema4D in semaphorin signaling
","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Late Phase of HIV Life Cycle","Synthesis of bile acids and bile salts","Homologous DNA Pairing and Strand Exchange","P
I3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Separation of Sister Chromatids","Stabilization of p53","Sema4D induced cell migration and g
rowth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc
20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","APC-Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of t
he HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{ATR,MTOR,PIK3CA,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{dactolisib,915019-65-7,915019657,NVP-BEZ235,NVPBEZ235,BEZ235,"NVP-BEZ 235","NVPBEZ 235",BEZ-235,"BEZ 235","NVP BEZ235","BEZ235 (NVP-BEZ235)","BEZ235 (NVPBEZ235)",NVP-BEZ-235,UNII-RUJ6Z9Y0DT,UNIIRUJ6Z
9Y0DT,"BEZ235 (NVP-BEZ235, Dactolisib)","BEZ235 (NVPBEZ235, Dactolisib)",RUJ6Z9Y0DT,CHEBI:71952,BEZ235(NVP-BEZ235),BEZ235(NVPBEZ235),"915019-65-7 (free base)","915019657 (free base)",T2235,S1009,Dacto
lisib}

> <pdid>
PD003533

> <targets>
{mTOR,"PI3K MTOR",Autophagy,PI3K}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{11977753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    8.8990    2.2474    0.0000 H   0  3
    6.3990    2.2474    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5151    8.2330    0.0000 O   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -9.1150    8.2195    0.0000 C   0  0
  -10.4111    7.4627    0.0000 N   0  0
  -11.7143    8.2055    0.0000 C   0  0
  -10.4033    5.9627    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17575

> <plate>
PLATE 004

> <well>
D19

> <supplier_cmpd_name>
Tribenzagan Hydrochloride

> <ctcr_id>
1244

> <supplier_cmpd_id>
T5009

> <smiles>
[H+].[Cl-].COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <pd_targets>
{LMNA,SMN1,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Reader,Kinase,"Methyl-lysine/arginine binding protein","Protein Kinase","Tudor domain","CMGC protein kinase group","CMGC protein kinase MAPK fami
ly","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Immune System",Mitotic,"Metabolism of non-coding RNA","Innate Immune System","M Phase","snRNP Assembly","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase
","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) 
Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{RESTW8,"Trimethobenzamide hydrochloride",554-92-7,554927,"Trimethobenzamide HCL",Tigan,Nauseton,"Ametik hydrochloride","Ro 2-9578","Ro 29578",UNII-WDQ5P1SX7Q,UNIIWDQ5P1SX7Q,WDQ5P1SX7Q,"Trimethobenzam
ide hydrochloride (USP)",NSC-37882,NSC37882,"554-92-7 (HCl)","554927 (HCl)",Poligerim,Tebamide,Ibikin,Anaus,Ti,T5009,1500594,Prestw-80,"Tribenzagan Hydrochloride","TRIMETHOBENZAMIDE HYDROCHLORIDE"}

> <pdid>
PD009863

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{68497027,68385}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    7.8125   -5.9872    0.0000 C   0  0
    9.1087   -5.2323    0.0000 O   0  0
    7.8187   -7.4880    0.0000 C   0  0
    7.8242   -8.9880    0.0000 C   0  0
    6.5226   -8.2430    0.0000 C   0  0
    9.1204   -8.2335    0.0000 N   0  0
    6.5102   -5.2414    0.0000 N   0  0
    6.5040   -3.7405    0.0000 C   0  0
    5.2034   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4978   -0.7405    0.0000 C   0  0
    7.7984   -1.4879    0.0000 C   0  0
    7.8015   -2.9878    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.5988    0.0025    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 O   0  0
   -5.1903   -1.4829    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 26 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17576

> <plate>
PLATE 004

> <well>
D20

> <supplier_cmpd_name>
Pilaralisib

> <ctcr_id>
11405

> <supplier_cmpd_id>
T2365

> <smiles>
C(=O)(C(C)(C)N)Nc1cc(ccc1)S(=O)(=O)Nc1nc2c(nc1Nc1c(ccc(c1)OC)Cl)cccc2

> <pd_targets>
{PIK3CB,PIK3CA,PIK3CG,PIK3C3,PIK3CD,PRKDC,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-kinase family","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lip
ids","Cytokine Signaling in Immune system","Innate Immune System","Signaling by Insulin receptor","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Cytosolic sensor
s of pathogen-associated DNA","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","STING mediated induction of host
 immune responses","IRS-mediated signalling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRF3-mediated induction of type I IFN",
"PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Pilaralisib,934526-89-3,934526893,XL-147,XL147,SAR-245408,SAR245408,"Pilaralisib (XL147)",UNII-60ES45KTMK,UNII60ES45KTMK,60ES45KTMK,"Pilaralisib (USAN:INN)","Pilaralisib, SAR245408",SCHEMBL189422,CHE
MBL3360203,SCHEMBL14921345,SCHEMBL16154579,EX-A196,EXA196,AMY10846,BCP15312,BDBM50197062,MFC,T2365}

> <pdid>
PD012456

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{56599306}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -6.4954    0.7438    0.0000 N   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 O   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9038    5.2491    0.0000 N   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 O   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17578

> <plate>
PLATE 004

> <well>
D22

> <supplier_cmpd_name>
Buparlisib

> <ctcr_id>
6201

> <supplier_cmpd_id>
T1827

> <smiles>
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

> <pd_targets>
{PIK3CD,PIK3CG,PI4KB,PIK3R1,PIK3CA,MTOR,PIK3C3,PIK3CB,PIK3C2B,PRKDC,PIK3R5,PIK3R2,PIK3R3}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases","Phosphatidylinositol kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","1-phosphatidyl
inositol 4-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidylinositol 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","FRAP subfamily","Ot
her PIKK family kinases"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Gene expression (Transcription)","Signal Transduction","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by growth fact
or receptors and second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by Interleukins","Phospholipid metabolism","Signaling b
y FGFR in disease","Generic Transcription Pathway","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Si
gnaling by FGFR1 in disease","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","STING mediated induction of host immune responses","Interleukin receptor SHC signaling","Synthe
sis of PIPs at the plasma membrane","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activity","IRS-mediated signalling","IRF3-mediated induction of typ
e I IFN","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"KM120 (NVPBKM120",NCGC00262604-01,NCGC0026260401,NCGC00262604-08,NCGC0026260408,AC-32077,AC32077,Buparlisib,944396-07-0,944396070,NVP-BKM120,NVPBKM120,BKM120,"5-(2,6-dimorpholinopyrimidin-4-yl)-4-(t
rifluoromethyl)pyridin-2-amine","5(2,6dimorpholinopyrimidin4yl)4(trifluoromethyl)pyridin2amine",NVP-BKM-120,BKM-120,"BKM 120",1202777-78-3,1202777783,UNII-0ZM2Z182GD,UNII0ZM2Z182GD,"NVP-BKM 120","NVPB
KM 120",BKM12,T1827,S2247,"BKM120 (NVP-BKM120)","BKM120 (NVP-BKM120, Buparlisib)"}

> <pdid>
PD010807

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{16654980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    9.6061   -2.1359    0.0000 Na  0  3
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  5
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 26  1  0
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17579

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
Cefotaxime sodium

> <ctcr_id>
7075

> <supplier_cmpd_id>
T0911

> <smiles>
[Na+].CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)c3csc(N)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CEFOTAXIME SODIUM",64485-93-4,64485934,SCHEMBL9491367,CHEMBL4552387,HMS3259D08,HMS3373G07,MCULE-9988072641,MCULE9988072641,NC00704,NE54506,FT-0603036,FT0603036,A834407,SAM002643511,CPD001551784}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44134618}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -0.6684   -2.7327    0.0000 H   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 H   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 H   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8097   -2.0868    0.0000 C   0  0
    0.7865   -4.3650    0.0000 C   0  0  2  0  0  0
    2.2626   -4.6317    0.0000 C   0  0
   -0.1826   -5.5110    0.0000 C   0  0
    0.3243   -6.9236    0.0000 C   0  0
   -0.6449   -8.0695    0.0000 C   0  0
   -0.1379   -9.4822    0.0000 C   0  0
   -1.1065  -10.6275    0.0000 C   0  0
    1.3382   -9.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  1  6
 16 18  1  0
 18  7  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22  5  1  0
 22 23  1  6
  2 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17580

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
7-Dehydrocholesterol

> <ctcr_id>
12143

> <supplier_cmpd_id>
T4923

> <smiles>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEHYDROCHOLESTERO,7-Dehydrocholesterol,7Dehydrocholesterol,434-16-2,434162,"Provitamin D3",Dehydrocholesterol,"7,8-Didehydrocholesterol","7,8Didehydrocholesterol",(-)-7-Dehydrocholesterol,()7Dehydroc
holesterol,Dehydrocholesterin,"Cholesta-5,7-dien-3beta-ol","Cholesta5,7dien3betaol",7-DHC,7DHC,"(3beta)-Cholesta-5,7-dien-3-ol","(3beta)Cholesta5,7dien3ol",delta7-Cholesterol,delta7Cholesterol,Cholest
a-5,Cholesta5,T4923}

> <pdid>
PD018931

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439423}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17581

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
4-Methoxybenzoic acid

> <ctcr_id>
12144

> <supplier_cmpd_id>
TCS0862

> <smiles>
COC1=CC=C(C=C1)C(=O)O

> <pd_targets>
{CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleuk
ins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYBENZOIC ACI",ZINC332748,"4-METHOXYBENZOIC ACID","4METHOXYBENZOIC ACID","p-Anisic acid","pAnisic acid",100-09-4,100094,"ANISIC ACID","p-Methoxybenzoic acid","pMethoxybenzoic acid","4-Anisic ac
id","4Anisic acid","Benzoic acid, 4-methoxy-","Benzoic acid, 4methoxy","Draconic acid","para-anisic acid","paraanisic acid","P-Methoxy Benzoic Acid","PMethoxy Benzoic Acid","ANISIC ACID, PARA",4-metho
xy,4methoxy,TCS0862,"4-Methoxybenzoic acid"}

> <pdid>
PD007634

> <targets>
{antibacterial}

> <classes>
{Immunology/Inflammation,Microbiology&Virology}

> <pubchem_cids>
{7478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 P   0  0
    5.1989    1.5002    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17582

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
Phosphonoacetic acid

> <ctcr_id>
12145

> <supplier_cmpd_id>
T4729

> <smiles>
OC(=O)CP(O)(O)=O

> <pd_targets>
{LMNA,BLM,NS1,TSHR,TDP1,KMT2A,MEN1,NFO,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Hydrolase,Reader,"Peptide receptor (family A GPCR)",Bromodomain,
"Glycohormone receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Glycoprotein hormone receptors","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Disease,Metabolism,Mitotic,"DNA Double-Strand Break Repair","Infectious disease","Metabolism of lipids","M Phase","Homology Directed Repair","Leishmania infection","Nonhomol
ogous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Le
ishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infe
ction","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phosphonoacetic acid",4408-78-0,4408780,Fosfonet,phosphonoacetate,"2-phosphonoacetic acid","2phosphonoacetic acid","Acetic acid, phosphono-","Acetic acid, phosphono","Phosphonacetic acid","Fosfonet 
sodium","Carboxymethanephosphonic acid",PHOSPHONOACETICACID,"Fosfonoacetic acid",Disodium,T4729}

> <pdid>
PD002620

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{546}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 66  0  0  1  0            999 V2000
    9.2536   -5.3035    0.0000 Na  0  3
    6.7532    3.8787    0.0000 C   0  0
    6.0007    2.5811    0.0000 O   0  0
    4.4998    2.5831    0.0000 C   0  0
    3.7542    3.8846    0.0000 C   0  0
    2.2542    3.8897    0.0000 C   0  0
    1.4997    2.5932    0.0000 C   0  0
   -0.0011    2.5952    0.0000 O   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -3.8909    1.2065    0.0000 O   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0  2  0  0  0
   -3.4207   -2.6309    0.0000 C   0  0
   -6.5383    1.6203    0.0000 C   0  0
   -6.2659    3.0971    0.0000 O   0  0
   -7.4104    4.0667    0.0000 C   0  0  1  0  0  0
   -8.5783    5.0080    0.0000 O   0  0
   -6.0050    4.5320    0.0000 C   0  0
   -4.8600    3.5629    0.0000 O   0  0
   -8.8223    3.5604    0.0000 C   0  0
   -9.9668    4.5299    0.0000 C   0  0
   -9.0898    2.0844    0.0000 C   0  0
   -7.9453    1.1148    0.0000 C   0  0
   -8.2123   -0.3612    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0102    2.5971    0.0000 C   0  0
   -0.0039   -2.5969    0.0000 C   0  0  2  0  0  0
   -0.7567   -3.8943    0.0000 C   0  0
    0.8151   -1.3924    0.0000 C   0  0
    2.2468   -1.8628    0.0000 C   0  0
    2.2385   -3.3530    0.0000 C   0  0  1  0  0  0
    3.6137   -2.7532    0.0000 C   0  0
    4.8297   -3.6451    0.0000 C   0  0
    6.2018   -3.0391    0.0000 O   0  0
    4.6706   -5.1369    0.0000 C   0  0
    5.8801   -6.0241    0.0000 C   0  0
    3.2955   -5.7367    0.0000 C   0  0
    2.0795   -4.8447    0.0000 O   0  0
    3.1287   -7.2282    0.0000 C   0  0
    4.3366   -8.1176    0.0000 C   0  0
    1.7539   -7.8304    0.0000 C   0  0
    1.5871   -9.3219    0.0000 C   0  0
    2.7950  -10.2113    0.0000 C   0  0
    0.2124   -9.9241    0.0000 C   0  0
   -0.9955   -9.0348    0.0000 O   0  0
    0.0456  -11.4156    0.0000 C   0  0
    1.2535  -12.3050    0.0000 C   0  0
   -1.3291  -12.0178    0.0000 C   0  0
   -1.4959  -13.5093    0.0000 C   0  0
   -0.2880  -14.3987    0.0000 C   0  0
   -2.8707  -14.1115    0.0000 C   0  0
   -3.0374  -15.6022    0.0000 O   0  0
   -4.0786  -13.2221    0.0000 O   0  5
    0.8197   -3.8085    0.0000 O   0  0
    2.2455    1.2916    0.0000 O   0  0
    3.7454    1.2866    0.0000 C   0  0
    4.4911   -0.0150    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  1
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  0
 13 30  1  0
 30  9  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 36  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 36 59  1  0
 59 32  1  0
  7 60  1  0
 60 61  1  0
 61  4  1  0
 61 62  1  0
M  CHG  2   1   1  58  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17583

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
Nanchangmycin

> <ctcr_id>
7813

> <supplier_cmpd_id>
T6601

> <smiles>
[Na+].COC1CCC(OC2CC(O[C@]3(OC(C[C@@H]3C)C4O[C@@](O)(CO)C(C)CC4C)C2C)[C@]5(C)CC[C@]6(CC(O)C(C)C(O6)C(C)\C=C(/C)\C(=O)C(C)CC(C)C(=O)[O-])O5)OC1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SW222227-1,S1450,Nanchangmycin}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135391177}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17584

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
DL-Homocysteine

> <ctcr_id>
12146

> <supplier_cmpd_id>
T4863

> <smiles>
NC(CCS)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LHOMOCYSTEIN,DL-Homocysteine,DLHomocysteine,454-29-5,454295,"2-Amino-4-mercaptobutyric acid","2Amino4mercaptobutyric acid","2-Amino-4-mercaptobutanoic acid","2Amino4mercaptobutanoic acid","D,L-Homocy
steine","D,LHomocysteine",(+-)-Homocysteine,(+)Homocysteine,"2-amino-4-sulfanylbutanoic acid","2amino4sulfanylbutanoic acid","USAF B-12","USAF B12","Homocysteine, dl-","Homocysteine, dl","DL-2-Amino-4
-mercaptobutyric acid","DL2Amino4mercaptobutyric acid",homo-cys,homocys,T4863}

> <pdid>
PD006228

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{778}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0048    5.9994    0.0000 C   0  0  2  0  0  0
    0.0101    7.4994    0.0000 C   0  0  1  0  0  0
   -1.2863    8.2539    0.0000 N   0  0
    1.3117    8.2449    0.0000 C   0  0
    2.6082    7.4905    0.0000 C   0  0  1  0  0  0
    3.9098    8.2360    0.0000 N   0  0
    2.6030    5.9905    0.0000 C   0  0  2  0  0  0
    3.8994    5.2360    0.0000 O   0  0
    1.3014    5.2450    0.0000 C   0  0  1  0  0  0
    1.2962    3.7450    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -3.9021   -3.7405    0.0000 C   0  0  2  0  0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 10  1  0
 18 19  1  1
  8 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23  6  1  0
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 27  1  0
 36 37  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17585

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
Apramycin sulfate

> <ctcr_id>
4822

> <supplier_cmpd_id>
T1084

> <smiles>
CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{SR-05000001656,SR05000001656,37321-09-8,37321098,Spectrum2_000834,Spectrum2000834,Spectrum2-000834,"Spectrum2 000834",Spectrum3_001077,Spectrum3001077,Spectrum3-001077,"Spectrum3 001077",Spectrum4_00
1226,Spectrum4001226,Spectrum4-001226,"Spectrum4 001226",Spectrum5_001661,Spectrum5001661,Spectrum5-001661,"Spectrum5 001661",BSPBio_002694,BSPBio002694,BSPBio-002694,"BSPBio 002694",KBioGR_001692,KBi
oGR001692,KBioGR-001692,"KBioGR 001692",SPECTRUM1505249,SPBio_000787,SPBio000787,SPBio-000787,"SPBio 000787",CHEMBL492574,KBio3_001914,KBio3001914,KBio3-001914,"KBio3 001914",HMS1922P03,HMS2093M20,Pha
rmakon1600-01505249,Pharmakon160001505249,CCG-40293,CCG40293,NSC758938,NSC,T1084,1505249,"Apramycin sulfate",APRAMYCIN}

> <pdid>
PD005954

> <targets>
{}

> <classes>
{"antibacterial; LD50(iv) 280mg/kg(mouse)"}

> <pubchem_cids>
{6710735}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17586

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
3-Ureidopropionic acid

> <ctcr_id>
12147

> <supplier_cmpd_id>
T4919

> <smiles>
NC(=O)NCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UREIDOPROPIONIC ACI","3-Ureidopropionic acid","3Ureidopropionic acid",462-88-4,462884,N-Carbamoyl-beta-alanine,NCarbamoylbetaalanine,3-ureidopropionate,3ureidopropionate,"ureidopropionic acid","3-(c
arbamoylamino)propanoic acid","3(carbamoylamino)propanoic acid","beta-Ureidopropionic acid","betaUreidopropionic acid","3-ureidopropanoic acid","3ureidopropanoic acid",Carbamoyl-beta-Ala-OH,Carbamoylb
etaAlaOH,3-Ureidopropanoate,3Ureidopropanoate,T4919}

> <pdid>
PD098783

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{111}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    8.7484   -2.9627    0.0000 Cl  0  0
    2.3967  -10.1711    0.0000 C   0  0
    2.0941   -8.7020    0.0000 N   0  0
    0.6703   -8.2299    0.0000 C   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.9122   -6.2341    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -7.0621    0.6896    0.0000 C   0  0
   -8.5291    0.9343    0.0000 C   0  0
   -9.2051   -0.4048    0.0000 S   0  0
   -8.1405   -1.4615    0.0000 C   0  0
   -8.3696   -2.9439    0.0000 N   0  0
   -6.8065   -0.7755    0.0000 N   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 25  1  0
 20 31  1  0
 31 16  1  0
 31 32  2  0
 15 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17587

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
Cefotiam hydrochloride

> <ctcr_id>
5027

> <supplier_cmpd_id>
T1616

> <smiles>
Cl.CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O

> <pd_targets>
{TGR,L3MBTL1,AMPC,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBPA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Reader,Hydrolase,Protease,"Methyl-lysine/arginine binding protein","Serine protease","MBT domain","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW48,"CEFOTIAM HYDROCHLORIDE","Cefotiam hcl",66309-69-1,66309691,"SCE 963",DSSTox_CID_25538,DSSToxCID25538,DSSTox-CID-25538,"DSSTox CID 25538",DSSTox_RID_80940,DSSToxRID80940,DSSTox-RID-80940,"DSS
Tox RID 80940",DSSTox_GSID_45538,DSSToxGSID45538,DSSTox-GSID-45538,"DSSTox GSID 45538",Abbott-48999,Abbott48999,SCE-963,SCE963,CAS-66309-69-1,CAS66309691,SR-01000841230,SR01000841230,NCGC00016998-01,N
CGC0001699801,SCHEMBL65480,MLS002153835,CHEMBL1200589,DTXSID1045538,HMS1569B05,T1616,Prestw-482,"Cefotiam hydrochloride"}

> <pdid>
PD010157

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{20848883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17588

> <plate>
PLATE 004

> <well>
E12

> <supplier_cmpd_name>
4-Guanidinobutyric acid

> <ctcr_id>
12148

> <supplier_cmpd_id>
T4927

> <smiles>
NC(N)=NCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GUANIDINOBUTYRIC ACI",NCI60_004267,NCI60004267,NCI60-004267,"NCI60 004267","4-Guanidinobutyric acid","4Guanidinobutyric acid","4-guanidinobutanoic acid","4guanidinobutanoic acid",463-00-3,463003,"ga
mma-Guanidinobutyric acid","gammaGuanidinobutyric acid",gamma-guanidinobutyrate,gammaguanidinobutyrate,"4-carbamimidamidobutanoic acid","4carbamimidamidobutanoic acid",4-guanidinobutanoate,4guanidinob
utanoate,"4-(diaminomethylideneamino)butanoic acid","4(diaminomethylideneamino)butanoic acid",Bu,T4927}

> <pdid>
PD098781

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{500}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
    0.3245    8.5236    0.0000 O   0  0
   -2.0571    7.3100    0.0000 N   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9444    5.4113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17589

> <plate>
PLATE 004

> <well>
E13

> <supplier_cmpd_name>
Nitrofurantoin

> <ctcr_id>
1007

> <supplier_cmpd_id>
T1313

> <smiles>
[O-][N+](=O)c1oc(cc1)/C=N/N2CC(=O)NC2=O

> <pd_targets>
{KDM4E,TSHR,MAPT,CISD1,CASP7,TDP1,FFP,ALD,LEF,SKA,LMNA,CYP3A4,TGR,ABCC4,YDBK,NFSA,RPSJ}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein",Transporter,Eraser,"Family A G protein-coupled receptor",Protease,Hydrolase,
Transferase,Kinase,"Cytochrome P450","Primary active transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Cytochrome P450 family 3","ATP-binding
 cassette","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CD clan","Metallo protease MAE clan","Cytochrome P450 family 3A","ABCC subfamily","Cysteine protease C14 family","Meta
llo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","1.14.11.- Histone 
demethylases","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","CYP3 family","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{Disease,"Neuronal System","Programmed Cell Death","DNA Repair","Cell Cycle",Metabolism,Hemostasis,"Infectious disease","Transmission across Chemical Synapses",Apoptosis,"DNA Double-Strand Break Repai
r",Mitotic,"Metabolism of lipids","Platelet activation","signaling and aggregation","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apop
tosis","Nonhomologous End-Joining (NHEJ)","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+",
"Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Apoptotic factor-mediated response","Uptake and function of anthrax toxins","Mitotic Metaphase and Ana
phase","Biosynthesis of DHA-derived SPMs","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Cytochrome c-mediated ap
optotic response","Mitotic Anaphase","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Activation of caspases through apop
tosome-mediated cleavage","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{nitrofurantoin,67-20-9,67209,Furadantin,Macrodantin,5-Nitrofurantoin,5Nitrofurantoin,Furadonine,Furadantine,Furadantoin,Furadoine,Furadontin,Furantoin,Nifurantin,Nitrofuradantin,Nitrofurantoine,Berkf
urin,Chemiofuran,Furachel,Furadonin,Furatoin,Furobactina,Macrob,T1313,1500433,Prestw-168,Nitrofurantoin,NITROFURANTOIN}

> <pdid>
PD001838

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6604200}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
   -4.3546   -5.3029    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  2  1  0
  7  8  1  6
  4  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  9  1  0
 18 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17590

> <plate>
PLATE 004

> <well>
E14

> <supplier_cmpd_name>
5'-DEOXYADENOSINE

> <ctcr_id>
12149

> <supplier_cmpd_id>
T4971

> <smiles>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <pd_targets>
{ADORA1,ADORA2A,ADORA3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","N
ucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEOXYADENOSIN,5'-deoxyadenosine,5'deoxyadenosine,4754-39-6,4754396,"ADENOSINE, 5'-DEOXY-","ADENOSINE, 5'DEOXY",CHEBI:17319,UNII-2U0TYC8Y5A,UNII2U0TYC8Y5A,2U0TYC8Y5A,"(2R,3R,4S,5R)-2-(6-aminopurin-9-
yl)-5-methyloxolane-3,4-diol","(2R,3R,4S,5R)2(6aminopurin9yl)5methyloxolane3,4diol","(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-methyltetrahydrofuran-3,4-diol","(2R,3R,4S,5R)2(6Amino9Hpurin9yl)5methylt
etrahydrofuran3,4diol",5AD,5?-De,5?De,T4971,5'-DEOXYADENOSINE}

> <pdid>
PD093867

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439182}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 O   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6191    7.4957    0.0000 O   0  0
   -3.9225    8.2398    0.0000 C   0  0
   -5.2164    7.4808    0.0000 O   0  0
   -6.5206    8.2218    0.0000 C   0  0
   -7.8136    7.4598    0.0000 C   0  0
   -7.8011    5.9598    0.0000 N   0  0
   -6.5310    9.7218    0.0000 C   0  0
   -7.8352   10.4628    0.0000 O   0  0
   -5.2372   10.4807    0.0000 C   0  0
   -5.2476   11.9807    0.0000 O   0  0
   -3.9330    9.7398    0.0000 C   0  0
   -2.6392   10.4988    0.0000 O   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5984    1.4941    0.0000 N   0  0
   -3.8966    0.7411    0.0000 C   0  0
   -5.1969    1.4889    0.0000 O   0  0
   -3.8946   -0.7598    0.0000 C   0  0
   -2.5943   -1.5076    0.0000 O   0  0
   -5.1928   -1.5128    0.0000 C   0  0
   -5.1908   -3.0128    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 13  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17591

> <plate>
PLATE 004

> <well>
E15

> <supplier_cmpd_name>
Isepamicin sulfate

> <ctcr_id>
2120

> <supplier_cmpd_id>
T6549

> <smiles>
CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Isepamicine,58152-03-7,58152037,NCGC00164587-01,NCGC0016458701,SCHEMBL152418,CHEMBL143422,Q554818,T6549,S2093,"Isepamicin sulfate",Isepamicin}

> <pdid>
PD014196

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3755}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    0.1183   -2.3928    0.0000 H   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.2267   -0.8531    0.0000 C   0  0  2  0  0  0
    3.1082   -2.0667    0.0000 O   0  0
    2.8377    0.5177    0.0000 C   0  0
    4.3294    0.6748    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17592

> <plate>
PLATE 004

> <well>
E16

> <supplier_cmpd_name>
(L)-Dehydroascorbic acid

> <ctcr_id>
12150

> <supplier_cmpd_id>
T4917

> <smiles>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L)DEHYDROASCORBIC ACI","D-dehydroisoascorbic acid","Ddehydroisoascorbic acid",UNII-HGL1G4ARZ3,UNIIHGL1G4ARZ3,HGL1G4ARZ3,5959-82-0,5959820,"(5R)-5-((1R)-1,2-dihydroxyethyl)oxolane-2,3,4-trione","(5R)
5((1R)1,2dihydroxyethyl)oxolane2,3,4trione",L-Dehydroascorbate,LDehydroascorbate,"Dehydroerythorbic acid","Oxidized ascorbate",1-Dehydroascorbate,1Dehydroascorbate,"Dehydroisoascorbic acid",T4917,"(L)
-Dehydroascorbic acid"}

> <pdid>
PD051355

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{210328}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17593

> <plate>
PLATE 004

> <well>
E17

> <supplier_cmpd_name>
Ceftizoxime

> <ctcr_id>
11369

> <supplier_cmpd_id>
T4501

> <smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O)c1csc(N)n1

> <pd_targets>
{CA1,CA2,GSR,MRCA,MRCB,DACC,DACA,DACB,FTSI,MRDA}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase,Protease,"Serine protease","Serine protease unclassified","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Gene expression (Transcription)","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","RNA Polymerase II Transcription","Signaling b
y Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Generic Transcription Pathway","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Interleukin-12 signalin
g","TP53 Regulates Metabolic Genes","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{ceftizoxime,68401-81-0,68401810,"68401-81-0 (FREE ACID)","68401810 (FREE ACID)",ceftizoxim,FR-13749,FR13749,"Epitope ID:174841",BIDD:GT0710,CHEMBL551654,GTPL10785,FK749,ZINC3830477,AKOS015896629,ACN-
045395,ACN045395,"compound 22 (PMID: 2342058)",Q1082945,T4501,Ceftizoxime}

> <pdid>
PD009556

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5361848}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17594

> <plate>
PLATE 004

> <well>
E18

> <supplier_cmpd_name>
3-(2-Hydroxyphenyl)propionic acid

> <ctcr_id>
12151

> <supplier_cmpd_id>
T4892

> <smiles>
OC(=O)CCC1=CC=CC=C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{9578,"3-(2-hydroxyphenyl)propanoic acid","3(2hydroxyphenyl)propanoic acid",495-78-3,495783,"3-(2-Hydroxyphenyl)propionic acid","3(2Hydroxyphenyl)propionic acid","Melilotic acid",melilotate,"Benzenepr
opanoic acid, 2-hydroxy-","Benzenepropanoic acid, 2hydroxy","2-hydroxybenzenepropanoic acid","2hydroxybenzenepropanoic acid","o-Hydroxyphenylpropionic acid","oHydroxyphenylpropionic acid","3-(o-Hydrox
yphenyl) propionic acid","3(oHydroxyphenyl) propionic acid",T4892}

> <pdid>
PD098697

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{873}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    4.7039   -1.0868    0.0000 C   0  0
    5.1825    0.3348    0.0000 C   0  0
    6.6530    0.6307    0.0000 O   0  0
    4.1897    1.4604    0.0000 O   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    1.7174    2.2997    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
  8 26  1  0
  7 27  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17595

> <plate>
PLATE 004

> <well>
E19

> <supplier_cmpd_name>
8-O-Acetylharpagide

> <ctcr_id>
12152

> <supplier_cmpd_id>
T6S2025

> <smiles>
CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OACETYLHARPAGID,8-O-Acetylharpagide,8OAcetylharpagide,6-Epi-8-O-acetylharpagide,6Epi8Oacetylharpagide,6926-14-3,6926143,97169-44-3,97169443,9398AF,MCULE-3608634843,MCULE3608634843,NCGC00385118-01,NCG
C0038511801,LS-14603,LS14603,T6S2025}

> <pdid>
PD086963

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology,Immunology/Inflammation}

> <pubchem_cids>
{494583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    1.2993   -2.2504    0.0000 O   0  0
    3.8971   -2.2516    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17596

> <plate>
PLATE 004

> <well>
E20

> <supplier_cmpd_name>
Citraconic acid

> <ctcr_id>
12153

> <supplier_cmpd_id>
T4525

> <smiles>
C/C(=C/C(=O)O)/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Citraconic acid","2-methylmaleic acid","2methylmaleic acid","METHYLMALEIC ACID",498-23-7,498237,"2-Methyl-2-butenedioic acid","2Methyl2butenedioic acid",Citraconate,"cis-Methylbutenedioic acid","cis
Methylbutenedioic acid","(Z)-2-Methyl-2-butenedioic acid","(Z)2Methyl2butenedioic acid","Maleic acid, methyl-","Maleic acid, methyl",Citraconsaeure,2-Methylmaleate,2Methylmaleate,Methyl-ma,Methylma,T4
525}

> <pdid>
PD006440

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{643798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    7.7052    2.4566    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  2  0  0  0
   -0.1656    6.9259    0.0000 N   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21  6  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
M  CHG  2   1   1  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17597

> <plate>
PLATE 004

> <well>
E21

> <supplier_cmpd_name>
Ampicillin sodium

> <ctcr_id>
4740

> <supplier_cmpd_id>
T6386

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{200-708-1,2007081,69-52-3,69523,"Ampicillin sodium","Ampicillin sodium salt","Sodium ampicillin","Ampicillin natrium","Ampicillin (sodium)",UNII-JFN36L5S8K,UNIIJFN36L5S8K,Austrapen,Polycillin-N,Polyc
illinN,"Sodium D-(-)-alpha-aminobenzylpenicillin","Sodium D()alphaaminobenzylpenicillin",Totacillin-N,TotacillinN,Penbritin-S,PenbritinS,Om,T6386,1500123,"AMPICILLIN SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23663979,101603128}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17598

> <plate>
PLATE 004

> <well>
E22

> <supplier_cmpd_name>
Dihydrouracil

> <ctcr_id>
12154

> <supplier_cmpd_id>
T4886

> <smiles>
O=C1CCNC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dihydrouracil,"5,6-dihydrouracil","5,6dihydrouracil",504-07-4,504074,Hydrouracil,"DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE","DIHYDROPYRIMIDINE2,4(1H,3H)DIONE","5,6-Dihydro-2,4-dihydroxypyrimidine","5,6Dihy
dro2,4dihydroxypyrimidine",Dihydrouracile,"2,4(1H,3H)-Pyrimidinedione, dihydro-","2,4(1H,3H)Pyrimidinedione, dihydro","1,3-diazinane-2,4-dione","1,3diazinane2,4dione",Dihydro-2,Dihydro2,4(1H,3H)-pyrim
idined,3H)pyrimidined,T4886,Dihydrouracil}

> <pdid>
PD008726

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1884    2.6408    0.0000 C   0  0
   -2.2738    3.8234    0.0000 C   0  0
   -2.8433    5.2111    0.0000 C   0  0
   -4.3298    5.4117    0.0000 N   0  0
   -4.9025    6.7990    0.0000 C   0  0
   -6.3901    6.9976    0.0000 C   0  0
   -6.9628    8.3849    0.0000 C   0  0
   -8.4505    8.5835    0.0000 N   0  0
   -9.4613    7.4925    0.0000 C   0  0
   -9.1791    6.0193    0.0000 O   0  0
  -10.8152    8.1382    0.0000 N   0  0
  -10.6194    9.6245    0.0000 C   0  0
  -11.5936   10.7650    0.0000 C   0  0
  -11.0930   12.1790    0.0000 C   0  0
   -9.6182   12.4525    0.0000 C   0  0
   -8.6439   11.3120    0.0000 C   0  0
   -9.1445    9.8980    0.0000 C   0  0
   -5.2468    4.2247    0.0000 C   0  0
   -4.6773    2.8370    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 10 24  1  0
 24 25  1  0
 25  7  1  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  5  1  0
 29 30  2  0
 30  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17599

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
Domperidone

> <ctcr_id>
5595

> <supplier_cmpd_id>
T0082

> <smiles>
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1

> <pd_targets>
{DRD2,MAPK1,CYP3A4,CYP1A2,KCNH2,HIF1A,CHRM1,DRD3,CYP2D6,ADRA1A,GLA,ADRA1B,KMT2A,MEN1,AOX1,RXRA,LMNA,NFKB1,GMNN,PMP22,HTR2A,SLC47A2,MTOR,ADRA1D,ADRA2A,OPRK1,HTR2B,SLC22A2,ADRA2C,SLC6A4,SLC47A1,HRH1,OPR
M1,ADRA2B,SLC6A2,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Unclassified protein",Transporter,"Family A G protein-coupled
 receptor",Kinase,"Cytochrome P450","Voltage-gated ion channel",Hydrolase,Reader,Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","Protein Kina
se","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","Cytochrome P450 family 2",Bromodomain,"Nuclear hormone receptor subfamily 2","SLC superfamily of solute carriers","Pepti
de receptor (family A GPCR)","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Nuc
lear hormone receptor subfamily 2 group B","SLC47 family of multidrug and toxin extrusion transporters","Atypical protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organi
c cation and anion transporters","SLC06 neurotransmitter transporter family","Dopamine receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor",
"Cytochrome P450 2D6","Adrenergic receptor","Nuclear hormone receptor subfamily 2 group B member 1","Serotonin receptor","Atypical protein kinase PIKK family","Opioid receptor","Histamine receptor","C
MGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Voltage-gated ion channels","Nuclear hormone receptors","SLC superfamily of solut
e carriers","Dopamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","Potassium channels","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising
 subset",Adrenoceptors,"2B. Retinoid X receptors","5-Hydroxytryptamine receptors","SLC47 family of multidrug and toxin extrusion transporters",Atypical,"Opioid receptors","SLC22 family of organic cati
on and anion transporters","SLC6 neurotransmitter transporter family","Histamine receptors","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Phosphatidyl inositol 
3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","Monoamine transporter subfamily","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Muscle contraction","Cellular responses to external stimuli","Cell Cycle","Developmental Biology","Transport of small molecules","Gene expres
sion (Transcription)","Neuronal System","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Cardiac conduction","Cellular responses to stres
s","Metabolism of vitamins and cofactors",Mitotic,"Cytokine Signaling in Immune system","Nervous system development","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","Transmiss
ion across Chemical Synapses","Disorders of transmembrane transporters","GPCR ligand binding","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Leishmania infection","Phase 3 - rapid repolarisation","Cellular response to hypoxia","Sphingolipid metabolism","Metabolism of water-soluble vitamins and cofactors","Metabo
lism of steroids","M Phase","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic aci
ds","metal ions and amine compounds","Generic Transcription Pathway","Neurotransmitter clearance","GPCR downstream signalling","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Toll 
Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Glycosphingolipid metabolism","Vitamins B6 activation to pyridoxal phosphate","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Interleukin-1 famil
y signaling","G1/S Transition","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","Organic cation/anion/zwitterion transport","Serotonin clearance from the synaptic cleft","G a
lpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,
"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Mitotic Anaphase","Interleukin-1 signaling","Activation of the pre-replicative complex","
Regulation of TP53 Activity","MECP2 regulates neuronal receptors and channels","Organic cation transport","Opioid Signalling","Dopamine receptors","MAP kinase activation","Biosynthesis of maresin-like
 SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions",Adrenoceptor
s,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","Regulation of TP53 Expressio
n and Degradation","Histamine receptors","G-protein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation
","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2,DRD3}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW34,domperidone,57808-66-9,57808669,Motilium,Nauzelin,Domperidonum,Domperidona,R-33812,R33812,"R 33,812",NSC299589,"Domperidone (Motilium)",UNII-5587267Z69,UNII5587267Z69,"KW 5338",MLS000069343,C
HEMBL219916,CHEBI:31515,MFCD00069256,NSC-299589,Motinorm,Costi,DSSTox_CID_251,DSSToxCID251,DSSTox-CID-251,"DSSTox CID 251",T0082,S2461,2300212,Prestw-340,Domperidone,Domperidone,DOMPERIDONE}

> <pdid>
PD000066

> <targets>
{"Dopamine Receptor"}

> <classes>
{"dopamine antagonist",antiemetic,"Neuronal Signaling"}

> <pubchem_cids>
{3151}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    7.3352    6.5059    0.0000 C   0  0
    8.0901    5.2097    0.0000 S   0  0
    9.5901    5.2159    0.0000 O   0  0
    8.8349    6.5117    0.0000 O   0  0
    7.3442    3.9074    0.0000 N   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 N   0  0
   -6.3128   -0.5034    0.0000 N   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 12  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 19  1  0
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17600

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
Pictilisib

> <ctcr_id>
11433

> <supplier_cmpd_id>
T1994

> <smiles>
CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1

> <pd_targets>
{NTRK1,PIK3CG,MTOR,CLK4,HIPK1,PIK3CB,PIK3CA,PIK3C2G,DAPK1,GAK,DAPK3,CAMK1G,HIPK2,PIK3R1,IRAK3,PIK3C2B,PI4KB,MAPK8,HIPK3,FLT3,PIK3CD,CLK1,STK16,CSNK1D,PRKDC,MYLK4,MAP3K19,CAMK1,CDK7,JAK1,TYK2,RPS6KA3,C
ILK1,PLK4,AAK1,CLK2,MAPK9,CSNK1E,CDK18,EPHB6,MELK,TTK,RIOK2,PIK3C3,PIK3R2,RPS6KA6,MAPK10,PIK3C2A,PIK3R5,CDK16,CSNK2A2,DYRK2,KCNH2,ABCB11,ABCC4,HIPK4,LRRK2,DYRK1B,AKT1,PIK3R3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Kinase,Transferase,"Voltage-gated ion channel","Primary active transporter","Protein Kinase","Potassium channels","ATP-binding cassette","TK pr
otein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Other protein kinase group","TKL protein kinase group","CK1 protein kinase group","STE prot
ein kinase group","AGC protein kinase group","Voltage-gated potassium channel","ABCB subfamily","ABCC subfamily","Tyrosine protein kinase Trk family","Atypical protein kinase PIKK family","CMGC protei
n kinase CLK family","CMGC protein kinase DYRK family","CAMK protein kinase DAPK family","Other protein kinase NAK family","CAMK protein kinase CAMK1 family","TKL protein kinase IRAK family","CMGC pro
tein kinase MAPK family","Tyrosine protein kinase PDGFR family","CK1 protein kinase CK1 family","CAMK protein kinase MLCK family","STE protein kinase STE11 family","CMGC protein kinase CDK family","Ty
rosine protein kinase JakA family","AGC protein kinase RSK family","CMGC protein kinase RCK family","Other protein kinase PLK family","Other protein kinase TTK family","Atypical protein kinase RIO fam
ily","Other protein kinase CK2 family","TKL protein kinase LRRK family","AGC protein kinase AKT family","Atypical protein kinase FRAP subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kina
se JNK subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase MAK","CMGC protein kinase PCTAIRE","CAMK protein kinase MELK subfamily","Atypical protein
 kinase RIO2 subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Voltage-gated ion channels","ATP-binding cassette transporter family","Recep
tor kinases","Lipid modifying kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Phosphatidylinositol kinases","CK1: Casein kinase 
1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","Potassium channels","ABCB subfamily","ABCC subfamily","TK: Tyrosine kinase",Phosphatid
ylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family
","Phosphatidylinositol-4-phosphate 3-kinase family","Death-associated kinase (DAPK) family","Other protein kinases","CAMK1 family","TKL: Tyrosine kinase-like","1-phosphatidylinositol 4-kinase family"
,"Mitogen-activated protein kinases (MAP kinases)","Casein kinase 1 (CK1) family","Myosin Light Chain Kinase (MLCK) family","STE20 family","Cyclin-dependent kinase (CDK) family","RSK family","RCK fami
ly","CAMK-like (CAMKL) family","RIO family","Phosphatidylinositol 3-kinase family","Voltage-gated potassium channels","Akt (Protein kinase B","PKB) family","Receptor tyrosine kinases (RTKs)","FRAP sub
family","HIPK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","JNK subfamily","NAK family","Other PIKK family kinases","STE20 subfamily","CDK7
 subfamily","Non-receptor tyrosine kinases (nRTKs)","RSK subfamily","Polo-like kinase (PLK) family","TAIRE subfamily","MELK subfamily","TTK family","RIO2 subfamily","Casein kinase 2 (CK2) family","Dyr
k2 subfamily","Leucine-rich repeat kinase (LRRK) family","Dyrk1 subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA)
 family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)",Disease,"Programmed Cell Death","Vesicle-mediated transport","Immune System","Cell Cycle","Neuronal System","Developmental Biology",
"Metabolism of RNA","Muscle contraction",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor 
receptors and second messengers",Apoptosis,"Membrane Trafficking","Innate Immune System","Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Ner
vous system development","rRNA processing","Cardiac conduction","Platelet activation","signaling and aggregation","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Phospholipid metabo
lism","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by FGFR in disease","Caspase activation via extrinsic apoptotic signalling pathway","trans-Golgi Network Vesicle Buddin
g","Toll-like Receptor Cascades","Signaling by Interleukins","Mitotic G2-G2/M phases","Cytosolic sensors of pathogen-associated DNA","Neurotransmitter receptors and postsynaptic signal transmission","
HIV Infection","Interferon Signaling","Clathrin-mediated endocytosis","Axon guidance","rRNA processing in the nucleus and cytosol","Phase 3 - rapid repolarisation","Metabolism of steroids","Response t
o elevated platelet cytosolic Ca2+","Signaling by PTK6","Signaling by NTRK1 (TRKA)","PI Metabolism","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Signaling by FGFR1 in di
sease","Caspase activation via Dependence Receptors in the absence of ligand","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 5 (TLR5) Cascade",Interleu
kin-3,"Interleukin-5 and GM-CSF signaling","G2/M Transition","STING mediated induction of host immune responses","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Antiviral mech
anism by IFN-stimulated genes","Interferon alpha/beta signaling","Cargo recognition for clathrin-mediated endocytosis","EPH-Ephrin signaling","Major pathway of rRNA processing in the nucleolus and cyt
osol","Bile acid and bile salt metabolism","Platelet degranulation","PTK6 promotes HIF1A stabilization","Signalling to ERKs","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","I
RS-mediated signalling","FGFR1 mutant receptor activation","Synthesis of PIPs at the Golgi membrane","Toll Like Receptor TLR6:TLR2 Cascade","MyD88 cascade initiated on plasma membrane","Interleukin re
ceptor SHC signaling","Centrosome maturation","IRF3-mediated induction of type I IFN","Post NMDA receptor activation events","Late Phase of HIV Life Cycle","ISG15 antiviral mechanism","Regulation of I
FNA signaling","EPHB-mediated forward signaling","Synthesis of PIPs at the early endosome membrane","Synthesis of bile acids and bile salts","Prolonged ERK activation events","Regulation of TP53 Expre
ssion and Degradation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","MAP k
inase activation","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of RAC1 downstream of NMDARs","Transcription of the HIV genome","CREB1 phosphoryla
tion through NMDA receptor-mediated activation of RAS signaling","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ARMS-mediated activation","Regulation of TP53 Degradation","MAP
K targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","HIV Transcription Elongation","RSK activation","Activation of the AP-1 family of transcription factors","Tat-
mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{957054-30-7,957054307,GDC-0941,GDC0941,PICTILISIB,Pictrelisib,"GDC 0941",UNII-ICY00EMP8P,UNIIICY00EMP8P,"Pictilisib (GDC-0941)","Pictilisib (GDC0941)",ICY00EMP8P,"GDC-0941 (Pictilisib)","GDC0941 (Pic
tilisib)",CHEBI:65326,"957054-30-7 (free base)","957054307 (free base)",C23H27N7O3S2,GD9,957054-50-1,957054501,"Pictilisib (USAN:INN)","Pictilisib (US",T1994,Pictilisib}

> <pdid>
PD003253

> <targets>
{PI3K,p110¦Á,p110¦Â,p110¦Ã,p110¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{17755052}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 11  1  0
 25 19  1  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17601

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
Perphenazine

> <ctcr_id>
2071

> <supplier_cmpd_id>
T1090

> <smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <pd_targets>
{TSHR,MAPT,FFP,CHRM1,THPO,CYP3A4,AOX1,UBE2N,ADRA2A,DRD2,PDR5,SIGMAR1,HTR1A,HTR2A,ADRA2C,CHRM2,HTR6,ABCB11,HTR7,TP53,NPSR1,CYP2D6,GMNN,RORC,CYP1A2,RAD52,CYP2J2,LMNA,HRH1,HTR2C,ADRA1A,NFKB1,CYP2C19,ALB,
KMT2A,MEN1,CYP2C9,MAPK1,LEF,CHRM3,PMP22,NFO,RECQL,DRD3,ADRA2B,MTOR,KCNH2,CALM1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,"Transcription factor","Other nuclear protein","Secreted protein","Epigenetic regulator","Ion channel","Family 
A G protein-coupled receptor",Transferase,"Cytochrome P450",Oxidoreductase,Aminoacyltransferase,"Primary active transporter","Nuclear receptor",Reader,Kinase,Protease,Hydrolase,"Voltage-gated ion chan
nel","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","C
ytochrome P450 family 1",Bromodomain,"Protein Kinase","Metallo protease","Potassium channels","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","ABCB subfamily","Short peptide r
eceptor (family A GPCR)","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Metallo proteas
e MAE clan","Atypical protein kinase group","Voltage-gated potassium channel","Acetylcholine receptor","Cytochrome P450 3A4","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Neuropeptid
e receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase M
APK family","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Ion channels","G protein-coupled receptors","Cytochrome P450","Sigma receptors","ATP-binding cassette transporter family","Nuclear hormone rece
ptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP3 family","Dopamine receptors",Adrenoceptors,"5-Hydroxytryptamine
 receptors","ABCB subfamily","Neuropeptide S receptor","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family","Histamine receptors","CMGC: Containing CDK",MAPK,GSK3,
"CLK families",Atypical,"Potassium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","ERK s
ubfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Hemostasis,Metabolism,"Immune System","Cell Cycle","Gene expression (Transcription)","DNA Repair","Developmental Biology","Muscle contraction","Infecti
ous disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of lipids","Metabolism of vitamins and cofactors","Innate Immune 
System","Cell Cycle Checkpoints","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Nervous system development","
Cardiac conduction","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized 
proresolving mediators (SPMs)","Metabolism of water-soluble vitamins and cofactors","Toll-like Receptor Cascades","SARS-CoV Infections","Metabolism of steroids","G1/S DNA Damage Checkpoints","Phase I 
- Functionalization of compounds","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Homology Directed Repair","M Phase","Signaling by Interleukins","Uptake and actions of bacteri
al toxins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic ev
ents","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Vitamins B6 activation to pyridoxal phosphate","Toll Like Receptor 4 (TLR4) Cascade","Potential therapeutics for SARS",
"Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","G1/S Transition","Transcriptional regulation by RUNX3","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax tox
ins","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Amine ligand-binding receptors","Biosynthesis of 
maresins","MyD88-independent TLR4 cascade","Synthesis of bile acids and bile salts","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Activation of the pre-replicative complex","RUNX3 Regulates Immu
ne Response and Cell Migration","HDR through Single Strand Annealing (SSA)","Fatty acids","Mitotic Anaphase","Interleukin-1 signaling","Recycling of bile acids and salts","MyD88 cascade initiated on p
lasma membrane","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Biosynthesis of 
maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling",Adrenoceptors,"Dopamine receptors","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Stabilization
 of p53","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Histamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MA
P kinase activation","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Auto
degradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Ras activation u
pon Ca2+ influx through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,HRH1,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{58-39-9,58399,Trilafon,Perphenazin,Etaperazine,Perfenazine,Ethaperazine,Etaperazin,Fentazin,Chlorpiprazine,Perphenan,Thilatazin,Tranquisan,Decentan,Chlorperphenazine,Emesinal,Perfenazina,Trifaron,Tri
lifan,Triphenot,F-mon,Fmon,Perphenazinum,T1090,SAM002264637,1503934,Prestw-125,Perphenazine,CPD000058180,PERPHENAZINE}

> <pdid>
PD000799

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{4748}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17602

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
GSK-1059615

> <ctcr_id>
1948

> <supplier_cmpd_id>
T2357

> <smiles>
O=C1NC(=O)C(S1)=Cc2ccc3nccc(c4ccncc4)c3c2

> <pd_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"PI3K inhibitor GS1059615",HMS3295M21,HMS3654N17,BCP02498,AKOS026750445,NCGC00346509-01,NCGC0034650901,FT-0669060,FT0669060,T2357,S1360,GSK-1059615,GSK1059615}

> <pdid>
PD003556

> <targets>
{mTOR,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{71317162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 C   0  0
    3.8964   -0.7545    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7954   -2.9959    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8940   -5.2509    0.0000 O   0  0
   -2.5939   -5.9990    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 H   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  3
 21 12  1  0
 21 22  1  0
 22  9  1  0
 22 23  1  1
 22 24  1  0
 24  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17603

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
Tetrabenazine

> <ctcr_id>
11046

> <supplier_cmpd_id>
T0719

> <smiles>
O=C1[C@H](CC(C)C)CN2CCC3=CC(OC)=C(OC)C=C3[C@@]2([H])C1

> <pd_targets>
{KDM4E,TSHR,HSD17B10,SLC18A2,ALDH1A1,MAPK1,MAPT,HPGD,SLC18A1,POLB,SCN1A,SCN2A,SCN3A,MTOR,DRD2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Ion channel",Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter",Kinase,
"Voltage-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (famil
y A GPCR)","Jumonji domain-containing","Glycohormone receptor","SLC18 family of vesicular amine transporters","CMGC protein kinase group","Atypical protein kinase group","Monoamine receptor","CMGC pro
tein kinase MAPK family","Atypical protein kinase PIKK family","Dopamine receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.14.11.- Histone demethy
lases","Glycoprotein hormone receptors","SLC18 family of vesicular amine transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases",Atypical,"Dopamine receptors","Mitogen-
activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Immune System","Transport of small molecules","DNA Repair","Gene expression (Transcription)","Signal Transduction","Infectious disease","Metabolism of amino acid
s and derivatives","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Metabolism of lipids","SLC-mediated transmembrane transport","Base Excision Repair","RNA Poly
merase II Transcription","Signaling by GPCR","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Toll-like Recept
or Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and a
mine compounds","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Dopamine Neurotransmitter Release Cycle","Ethan
ol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Na+/Cl- dependent neurotransmitter transporters","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania para
site infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Regulation of
 TP53 Activity","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Activation of AMPK downstream of NMDARs","Regulation of TP53 Express
ion and Degradation","Dopamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{(+)-Tetrabenazine,(+)Tetrabenazine,1026016-83-0,1026016830,"(3R,11Br)-Tetrabenazine","(3R,11Br)Tetrabenazine",UNII-69ENL3U6BF,UNII69ENL3U6BF,69ENL3U6BF,CHEMBL61636,CHEBI:64029,"(+)-Ro 1-9569","(+)Ro 
19569","Tetrabenazine, (+)-","Tetrabenazine, (+)",(+)-Tbz,(+)Tbz,"(3R,11bR)-Tbz","(3R,11bR)Tbz","Tetrabenazine R,R-form (MI)","Tetrabenazine R,Rform (MI)","Tetrabenazine ((+)-)","Tetrabenazine ((+))",
ZINC751,SCHEMBL340,T3534,T0719,TETRABENAZINE,Tetrabenazine}

> <pdid>
PD000461

> <targets>
{D2,"Synaptic vesicular amine transporter"}

> <classes>
{"GPCR/G Protein",Others,Neuroscience}

> <pubchem_cids>
{667453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.2013    1.4971    0.0000 F   0  0
    3.9015    0.7483    0.0000 C   0  0
    2.6034    1.5000    0.0000 F   0  0
    3.9032    2.2483    0.0000 F   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 C   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 19 27  2  0
 27 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17604

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
NIH-12848

> <ctcr_id>
12155

> <supplier_cmpd_id>
T3556

> <smiles>
FC(F)(F)c1ccccc1c1nc2ccccc2c(NCc2cccs2)n1

> <pd_targets>
{CYP1A2,CYP2D6,CYP3A4,LMNA,TSHR,CYP2C19,PIP4K2C,USP1,WDR48,ALDH1A1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Transferase,Protease,Oxidoreductase,Reader,"Cytochrome P450 family 1"
,"Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 famil
y 3A","Glycohormone receptor","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cysteine protease C19 fa
mily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","Lipid mo
difying kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Gene expression (Transcription)","Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","RNA Polymerase II Transcription","Phase I - Functionaliz
ation of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Biosynt
hesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Ethanol oxidation",Xenobiotics,"Biosynthesis of maresins","M
itotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions
","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Activity through Acetylation","Initiation of Nucl
ear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IH1284,NIH-12848,NIH12848,959551-10-1,959551101,CHEMBL1529478,N-(Thiophen-2-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine,N(Thiophen2ylmethyl)2(2(trifluoromethyl)phenyl)quinazolin4amine,N
-(thiophen-2-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine,N(thiophen2ylmethyl)2(2(trifluoromethyl)phenyl)quinazolin4amine,NCGC00012848-02,NCGC0001284802,NCGC00012848,BCP20771,EX-A4544,EXA
4544,PCOP-954689,PCOP954689,ZINC42,T3556}

> <pdid>
PD063686

> <targets>
{PI5P4K¦Ã}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{3235425}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    8.8990   -3.9134    0.0000 H   0  3
    6.3990   -3.9134    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9570   -5.3730    0.0000 C   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 C   0  0
   -2.7508   -7.4791    0.0000 N   0  0
   -1.6353   -8.4793    0.0000 C   0  0
   -1.9433   -9.9482    0.0000 C   0  0
   -0.8264  -10.9494    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17605

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
Alizapride hydrochloride

> <ctcr_id>
3143

> <supplier_cmpd_id>
T2574

> <smiles>
[H+].[Cl-].COc1cc2[nH]nnc2cc1C(=O)NCC3CCCN3CC=C

> <pd_targets>
{DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Dopamine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{Limican,Vergentan,Pliyivsn,"Alizaprid hydrochlorid",HY-A0125A,HYA0125A,DTXSID20974759,MFCD02183928,AC-6819,AC6819,CS-0019741,CS0019741,Q27258431,AKOS015896577,T2574,S4257,Prestw-451,"Alizapride hydro
chloride","Alizapride HCl"}

> <pdid>
PD009499

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6410734,49853452}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 60  0  0  1  0            999 V2000
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0259   -4.5364    0.0000 C   0  0
    1.3356   -2.2526    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  1  0  0  0
    1.3217   -9.7523    0.0000 C   0  0  2  0  0  0
    0.0248  -10.5060    0.0000 C   0  0
    0.0291  -12.0060    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  1  0  0  0
    1.3346  -14.2522    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    3.9283  -12.7448    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0  1  0  0  0
    2.6229  -10.4985    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    3.9155   -8.2449    0.0000 C   0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9015  -15.7445    0.0000 C   0  0
    5.2115  -13.4609    0.0000 C   0  0
    2.6322  -13.4989    0.0000 C   0  0
    3.4971  -12.9970    0.0000 O   0  0
    2.6347  -14.4989    0.0000 O   0  0
    0.4543   -9.2547    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5923    1.5001    0.0000 O   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0  2  0  0  0
    6.4865    5.2630    0.0000 C   0  0  2  0  0  0
    7.7856    6.0130    0.0000 C   0  0  1  0  0  0
    9.0846    5.2630    0.0000 C   0  0  2  0  0  0
    9.0846    3.7630    0.0000 C   0  0
    7.7856    3.0130    0.0000 O   0  0
   10.3837    6.0130    0.0000 O   0  0
    7.7856    7.5130    0.0000 O   0  0
    5.1875    6.0130    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  3
 29 30  1  0
 31 30  1  1
 31 11  1  0
 31 18  1  0
 25 32  1  0
 25 33  1  0
 22 34  1  1
 34 35  2  0
 34 36  1  0
 19 37  1  6
 18 38  1  1
 11 39  1  1
  4 40  1  1
  3 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 45 48  1  1
 44 49  1  6
 43 50  1  1
  2 51  1  1
  1 52  1  6
 52 53  2  0
 52 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17606

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
Momordin Ic

> <ctcr_id>
11874

> <supplier_cmpd_id>
T3410

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@]4(CCC(C[C@H]4C3=CC[C@H]21)(C)C)C(=O)O)C)C)C)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3410,"Momordin Ic"}

> <pdid>
PD056616

> <targets>
{MAPK,PI3K}

> <classes>
{MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{132399071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17607

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Levodopa

> <ctcr_id>
2347

> <supplier_cmpd_id>
T0848

> <smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{ALOX15,RECQL,KDM4E,CHRM1,TDP1,HSD17B10,USP2,PYK,HIF1A,FFP,EGFR,FYN,SLC7A5,LCK,DRD3,GPR143,DRD5,DRD2,DRD4,ALD,MAPK1,ALDH1A1,KMT2A,MEN1,MAPT,APEX1,HPGD,BLM,CASP7,HTT,THRB,POLB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Hydro
lase,Protease,Transferase,Kinase,"Electrochemical transporter",Reader,"Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute car
riers",Bromodomain,"Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","TK protein kinase group","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","CMGC
 protein kinase group","Cysteine protease CD clan","Acetylcholine receptor","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","SLC07 Cationic am
ino acid transporter/glycoprotein-associated family","Dopamine receptor","CMGC protein kinase MAPK family","Cysteine protease C14 family","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Nuc
lear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Catalytic receptors","SLC superfamily of solute carriers
","Kinases (EC 2.7.x.x)",Lipoxygenases,"1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","Receptor kinases","SLC3 and SLC7 families of heteromeric a
mino acid transporters (HATs)","Dopamine receptors","Orphan and other 7TM receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C19: Ubiqu
itin-specific protease","TK: Tyrosine kinase","SLC7 family","Other 7TM proteins","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","Receptor tyrosine kinases (RTKs)","Non-receptor tyros
ine kinases (nRTKs)","ERK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Transport of small molecules","Immune System","Neuronal System","Prog
rammed Cell Death","Metabolism of lipids","Signaling by GPCR","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Cellular responses to stre
ss","Infectious disease","SLC-mediated transmembrane transport","Innate Immune System","Biological oxidations","Transmission across Chemical Synapses","Base Excision Repair",Apoptosis,"Biosynthesis of
 specialized proresolving mediators (SPMs)","GPCR ligand binding","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Cellular response to hypoxi
a","GPCR downstream signalling","HIV Infection","Transport of inorganic cations/anions and amino acids/oligopeptides","Leishmania infection","Toll-like Receptor Cascades","Phase I - Functionalization 
of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Intrinsic Pathway for Apoptosis","Biosynthesis of DP
A-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (q) signalling events","
Host Interactions of HIV factors","Amino acid transport across the plasma membrane","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Activation of N
MDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Apoptotic factor-mediated response","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PK
C and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA
 receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Cytochrome c-mediated apoptotic respons
e","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Nef and signal tran
sduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase ac
tivation","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Activation of caspases through apoptosome-mediated cleavage","Regulation of TP53 Degradation","Nef Med
iated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Metabolis
m of proteins","Post-translational protein modification",SUMOylation,"Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Regulation of MECP2 expression and activity","SU
MOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","(2S)2ammonio3(3,4dihydroxyphenyl)propanoate","L-dopa zwitterion","Ldopa zwitterion",L-dihydroxy-phenylalanine,Ldihydroxyphenylalanine,"(2S)-2-azani
umyl-3-(3,4-dihydroxyphenyl)propanoate","(2S)2azaniumyl3(3,4dihydroxyphenyl)propanoate",CHEBI:57504,A832543,"(2S)-2-azaniumyl-3-(3,4-bis(oxidanyl)phenyl)propanoate","(2S)2azaniumyl3(3,4bis(oxidanyl)ph
enyl)propanoate",levodopa,L-dopa,Ldopa,59-,59,T3227,T0848,2300205,Prestw-17,Danshensu,Levodopa,LEVODOPA}

> <pdid>
PD000068

> <targets>
{}

> <classes>
{antiparkinsonian}

> <pubchem_cids>
{6971033,6047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 N   0  0
    0.1863  -10.9034    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17608

> <plate>
PLATE 004

> <well>
F12

> <supplier_cmpd_name>
NSC 86429

> <ctcr_id>
7682

> <supplier_cmpd_id>
T3570

> <smiles>
CN(C)c1ccc(cc1)\C=C2/C(=O)Nc3ccccc23

> <pd_targets>
{CSF1R,APP,FLT1,MAPT,GMNN,LMNA,RAB9A,SNCA,NPC1,PDGFRB,KMT2A,MEN1,ALDH1A1,FFP,FTL,NPSR1,HPGD,SMN1,RORC,MAPK1,BLM,NFO,PMP22,MTOR,EPHB2,PKM,THPO,CYP1A2,AMPC,CTRC,PYK,LEF,CHRM1,CYP3A4,CYP2C9,TSHR,TP53,CYP
2D6,KDR,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Transporter,"Epigenetic regulator","Transcription factor",Kinase,Oxidoreductase,Hydrolase,Reader,Tr
ansferase,"Family A G protein-coupled receptor","Nuclear receptor","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","TK protein kinase group","Short peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Atypical protein kinase group",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Atypica
l protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Cytochrome P450",Protease,"Cytochrome P450 family 1","Serine protease","Metallo protease","Small mole
cule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1A","Serine protease PA clan","Metallo protease MAE clan","Monoamine receptor","Cytochrome 
P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 2D","Tyrosine protein kinase Eph family","Cytochrome P450 1A1","Serine protease S1A subfamily","Metallo prot
ease M34 family","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Catalytic receptors","SLC superfamily of solute carriers","G protein-coupled receptors","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Recep
tor kinases","SLC65 NPC-type cholesterol transporters","Neuropeptide S receptor","Prostaglandin synthases","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,
"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","ERK subfamily","FRAP subfami
ly","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","2.7.1.40 Pyruvate kinases","Cytochrome P450","Peptidases and prote
inases","CYP1 family","PA: Serine (S) Peptidases","Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","S1: Chymotrypsin","Type
 XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Signal Transduction","Neuronal System","Cell Cycle","Metabolism of proteins","Transport of small molecules",Metabolism,"Vesicle-mediated transport",
Disease,"Metabolism of RNA","DNA Repair","Developmental Biology","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapse
s",Mitotic,"Signaling by Rho GTPases","Amyloid fiber formation","Plasma lipoprotein assembly",remodeling,"and clearance","Intracellular signaling by second messengers","Biological oxidations","Membran
e Trafficking","Infectious disease","Metabolism of lipids","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Nervous system development","Generic Transcription Pathway","Toll-like Recep
tor Cascades","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","M Phase","Rho GTPase cycle","Plasma lipoprotein clearance","
PIP3 activates AKT signaling","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP
 Assembly","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transcriptional Regulation by VENTX","Toll Like Receptor 5 (TLR5) Cascade","VEGF ligand-receptor
 interactions","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","LDL clearance","Negative regulation of the PI3K/AKT netw
ork","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","HDR through Homologou
s Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","MyD88 cascade initiated on plasma membrane","VEGF binds to VEGFR leading to receptor dimerization","Post N
MDA receptor activation events","Activation of the pre-replicative complex","Mitotic Anaphase","RHOBTB3 ATPase cycle",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favou
ring Leishmania parasite infection","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity"
,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines prod
uction","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear ev
ents mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated",Hemostasis,"Metabolism of car
bohydrates","Platelet activation","signaling and aggregation","Metabolism of vitamins and cofactors","Signaling by GPCR","Cell Cycle Checkpoints","Axon guidance","Glucose metabolism","Platelet Aggrega
tion (Plug Formation)","Metabolism of water-soluble vitamins and cofactors","Uptake and actions of bacterial toxins","GPCR ligand binding","G1/S DNA Damage Checkpoints","EPH-Ephrin signaling",Glycolys
is,"Cytochrome P450 - arranged by substrate type","Cobalamin (Cbl","vitamin B12) transport and metabolism","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","p53-Dependent
 G1/S DNA damage checkpoint","VEGFA-VEGFR2 Pathway","EPHB-mediated forward signaling",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","VE
GFR2 mediated cell proliferation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Stabil
ization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{KDR,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor","tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{HMS3412D03,HMS3676D03,BCP20743,Tox21_501121,Tox21501121,Tox21-501121,"Tox21 501121",NSC-86429,NSC86429,STK946565,"SU 4312",SU-4312,SU4312,5812-07-7,5812077,dmbi,CHEMBL328710,"3-((4-(dimethylamino)phe
nyl)methylene)-1,3-dihydro-2H-indol-2-one","3((4(dimethylamino)phenyl)methylene)1,3dihydro2Hindol2one","NSC 86429",3-(4-(Dimethylamino)benzylidene)-1,3(4(Dimethylamino)benzylidene)1,3-,3,T3570,1459}

> <pdid>
PD015018

> <targets>
{VEGFR}

> <classes>
{}

> <pubchem_cids>
{6450842}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17609

> <plate>
PLATE 004

> <well>
F13

> <supplier_cmpd_name>
Bendazol

> <ctcr_id>
11013

> <supplier_cmpd_id>
T1322

> <smiles>
C(c1nc2ccccc2[nH]1)c1ccccc1

> <pd_targets>
{CYP2B1,AMPC,GAA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 2","Cytochrome P450 family 2B","Cytochrome P450 2B1"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism","Glycogen storage diseases","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide synthase stimulant"}

> <synonyms>
{Bendazol,621-72-7,621727,2-Benzylbenzimidazole,2Benzylbenzimidazole,2-Benzyl-1H-benzimidazole,2Benzyl1Hbenzimidazole,Dibazol,Dibazole,2-Benzyl-1H-benzo(d)imidazole,2Benzyl1Hbenzo(d)imidazole,2-Benzyl
-1H-benzoimidazole,2Benzyl1Hbenzoimidazole,Bendazole,Tromasedan,Dibasol,2-Benzylbenziminazole,2Benzylbenziminazole,"Bendazol (INN:DCF)","2-Benzyl-1H-1,3-Benzodiazole","2Benzyl1H1,3Benzodiazole",BE,T13
22}

> <pdid>
PD013875

> <targets>
{Dopamine,NO Synthase}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation}

> <pubchem_cids>
{12132}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -2.9352    8.7505    0.0000 N   0  0
   -2.3228   10.1207    0.0000 C   0  0
   -0.8307   10.2749    0.0000 O   0  0
   -3.2024   11.3367    0.0000 C   0  0
   -2.5923   12.7071    0.0000 C   0  0
   -3.4740   13.9207    0.0000 C   0  0
   -4.9658   13.7639    0.0000 C   0  0
   -5.5759   12.3936    0.0000 C   0  0
   -4.6943   11.1801    0.0000 C   0  0
   -5.8479   14.9781    0.0000 N   0  0
   -5.2400   16.3494    0.0000 C   0  0
   -6.1235   17.5616    0.0000 C   0  0
   -5.5155   18.9329    0.0000 C   0  0
   -7.6151   17.4025    0.0000 N   0  0
   -8.2230   16.0312    0.0000 C   0  0
   -9.7146   15.8721    0.0000 C   0  0
   -7.3395   14.8191    0.0000 C   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -0.0935    6.1100    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 20  1  0
 10 28  2  0
 28 29  1  0
 29  8  1  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17610

> <plate>
PLATE 004

> <well>
F14

> <supplier_cmpd_name>
AZD4547

> <ctcr_id>
7249

> <supplier_cmpd_id>
T1948

> <smiles>
COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N4CC(C)NC(C)C4)n[nH]2)cc(OC)c1

> <pd_targets>
{FGFR1,FGFR2,FGFR4,FGFR3,KDR,AURKA,IGF1R}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","T
yrosine protein kinase InsR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type V RTKs: FGF (fibroblast growth f
actor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polyme
rase II Transcription","Signaling by FGFR in disease","Signaling by FGFR","Signaling by VEGF","Generic Transcription Pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signa
ling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR4","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","FG
FR1 mutant receptor activation","FGFR2 mutant receptor activation","Downstream signaling of activated FGFR4","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulati
on of TP53 Activity","IRS-related events triggered by IGF1R","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","FRS-mediated FGFR4 signaling","FGFR3 mutant receptor ac
tivation","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD4547,1035270-39-3,1035270393,AZD-4547,"AZD 4547",UNII-2167OG1EKJ,UNII2167OG1EKJ,2167OG1EKJ,CHEBI:63453,66T,KB-74810,KB74810,Tube729,SCHEMBL63884,GTPL7707,QCR-89,QCR89,SCHEMBL15250892,DTXSID8014588
7,AMY16612,AOB87745,EX-A1578,EXA1578,2240AH,ABP000893,MFCD22580423,NSC764239,NSC765338,NSC799346,T1948,13111,S2801}

> <pdid>
PD003475

> <targets>
{FGFR}

> <classes>
{}

> <pubchem_cids>
{51039095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.2007   -2.2289    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3303   -4.5744    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16  4  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17611

> <plate>
PLATE 004

> <well>
F15

> <supplier_cmpd_name>
SKF38393 HCl

> <ctcr_id>
4054

> <supplier_cmpd_id>
T6988

> <smiles>
Oc1cc2CCNCC(c3ccccc3)c2cc1O

> <pd_targets>
{KDM4E,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,MEX-5,BLM,DRD2,HPGD,DRD1,DRD3,DRD4,DRD5,GFER,KDM4C,REP,MAPT,FFP,ALDH1A1,ADRA2C,HSD17B10,HIF1A,THPO,RORC,CYP3A4,NFKB1,LEF,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Unclassified protein",Eraser,Lyase,"Family A G protein-coupled receptor",Transferase,Oxidoreductase
,"Nuclear receptor","Cytochrome P450",Protease,"Lysine demethylase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protease","Jumo
nji domain-containing","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","Dopamine receptor","Adrenergic receptor","Nuclear ho
rmone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","Anti-infective targets","Nuclear hormone receptors","Cytochrome P450","1.1
4.11.- Histone demethylases","Dopamine receptors","Prostaglandin synthases","Viral protein targets",Adrenoceptors,"1F. Retinoic acid-related orphans","CYP3 family","Acetylcholine receptors (muscarinic
)","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"Signal Transduction",Metabolism,"Protein localization","Neuronal System","Cellular responses to external stimuli",Hemostasis,"Gene expression (Transcription)","Immune System","D
NA Double-Strand Break Repair","Infectious disease","Signaling by GPCR","Metabolism of lipids","Mitochondrial protein import","Signaling by Rho GTPases","Transmission across Chemical Synapses","Biolog
ical oxidations","Metabolism of amino acids and derivatives","Cellular responses to stress","Platelet activation","signaling and aggregation","RNA Polymerase II Transcription","Cytokine Signaling in I
mmune system","Homology Directed Repair","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","RHO GTPase Effectors","SARS-CoV Infections","Neurotra
nsmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Cellular response to hypoxia","Platelet Aggregation (Plug Fo
rmation)","Generic Transcription Pathway","Signaling by Interleukins","Uptake and actions of bacterial toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania
 parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","RHO GTPases activate PKNs","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynapt
ic events","Ethanol oxidation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Interleukin-1 family signaling","Uptake and function of
 anthrax toxins","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of D-series resolvins"
,"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","RUNX3 Regul
ates Immune Response and Cell Migration","Biosynthesis of maresins","Interleukin-1 signaling","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Do
pamine receptors","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musca
rinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CALY,DRD1,DRD5}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{"SKF 38393",SKF-38393,SKF38393,67287-49-4,67287494,SK&F-38393,SK&F38393,"2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine","2,3,4,5Tetrahydro7,8dihydroxy1phenyl1H3benzazepine","SKF-38393 fr
ee base","SKF38393 free base","SKF-38,393","SKF38,393","1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol","1phenyl2,3,4,5tetrahydro1h3benzazepine7,8diol",5-phenyl-2,5phenyl2,3,4,5-tetrahydro-1H-3
-benz,5tetrahydro1H3benz,T6988,1505101,"SKF38393 HCl","6-PHENYL-4-AZOBICYCLO(5.4.0)UNDECA-7,9,11-TRIENE-9,10-DIOL"}

> <pdid>
PD000629

> <targets>
{}

> <classes>
{"D1-receptor agonist"}

> <pubchem_cids>
{1242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
    1.7729   -0.8693    0.0000 C   0  0
    2.3878   -1.6578    0.0000 C   0  0
    3.8744   -1.4513    0.0000 C   0  0
    4.7936   -2.6366    0.0000 C   0  0
    6.2798   -2.4333    0.0000 C   0  0
    7.1972   -3.6211    0.0000 N   0  0
    8.6847   -3.4216    0.0000 C   0  0
    9.2581   -2.0355    0.0000 N   0  0
   10.7452   -1.8391    0.0000 C   0  0
   11.6588   -3.0288    0.0000 C   0  0
   11.0864   -4.4099    0.0000 C   0  0
    9.5983   -4.6112    0.0000 N   0  0
   11.9083   -5.6656    0.0000 C   0  0
   11.3761   -7.0672    0.0000 N   0  0
    9.9776   -7.6096    0.0000 C   0  0
    9.7482   -9.0920    0.0000 C   0  0
   10.9171  -10.0319    0.0000 C   0  0
   12.3156   -9.4895    0.0000 C   0  0
   12.5451   -8.0071    0.0000 C   0  0
   13.7998   -7.1864    0.0000 N   0  0
   13.4065   -5.7389    0.0000 C   0  0
   14.3469   -4.5693    0.0000 C   0  0
   15.8373   -4.6872    0.0000 C   0  0
   16.6866   -3.4507    0.0000 C   0  0
   16.0405   -2.0970    0.0000 C   0  0
   16.8928   -0.8617    0.0000 O   0  0
   18.3880   -0.9811    0.0000 C   0  0
   14.5451   -1.9797    0.0000 C   0  0
   13.6958   -3.2161    0.0000 C   0  0
   13.8958   -0.6266    0.0000 C   0  0
   14.7430    0.6113    0.0000 O   0  0
   12.3994   -0.5113    0.0000 N   0  0
   11.7502    0.8418    0.0000 C   0  0
   10.2547    0.9592    0.0000 C   0  0
    9.4054   -0.2772    0.0000 F   0  0
    9.6086    2.3129    0.0000 C   0  0
   10.4579    3.5493    0.0000 C   0  0
   11.9533    3.4320    0.0000 C   0  0
   12.5994    2.0783    0.0000 C   0  0
   14.0948    1.9611    0.0000 F   0  0
    6.8467   -1.0445    0.0000 C   0  0
    8.3332   -0.8378    0.0000 O   0  0
    8.8981    0.5517    0.0000 C   0  0
    5.9275    0.1409    0.0000 C   0  0
    4.4413   -0.0625    0.0000 C   0  0
    3.5216    1.1234    0.0000 N   0  0
    4.0863    2.5131    0.0000 C   0  0
    3.1652    3.6970    0.0000 C   0  0
    1.6794    3.4913    0.0000 C   0  0
    1.1146    2.1016    0.0000 C   0  0
    2.0357    0.9177    0.0000 C   0  0
    0.7578    4.6757    0.0000 N   0  0
    1.3202    6.0664    0.0000 C   0  0
    0.3973    7.2488    0.0000 C   0  0
   -1.0882    7.0407    0.0000 N   0  0
   -1.6508    5.6501    0.0000 C   0  0
   -0.7278    4.4677    0.0000 C   0  0
   -2.0117    8.2237    0.0000 S   0  0
   -3.4972    8.0151    0.0000 C   0  0
   -1.4501    9.6146    0.0000 O   0  0
   -2.9353    9.4057    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 13  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  2  0
 45  3  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17612

> <plate>
PLATE 004

> <well>
F16

> <supplier_cmpd_name>
GSK1904529A

> <ctcr_id>
5764

> <supplier_cmpd_id>
T6003

> <smiles>
CCc1cc(Nc2nccc(n2)c3n4ccccc4nc3c5ccc(OC)c(c5)C(=O)Nc6c(F)cccc6F)c(OC)cc1N7CCC(CC7)N8CCN(CC8)[S](C)(=O)=O

> <pd_targets>
{INSR,IGF1R,AURKB,MAPK14,FER,FRK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","Tyrosine protein kinase InsR family","Other protein kinase AUR family","CMGC protein
 kinase MAPK family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated prot
ein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Type II RTKs: Insulin receptor family","Fer family",
"Src family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases",Mitotic,"Innate Immune System","PIP3 activates AKT signaling
","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","M Phase","Toll-like Receptor Cascades","Signaling by SCF-KIT","Negative regulation of the PI3K/AKT network","IGF1R signaling casc
ade","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRS-related events triggered by IGF1R","Mitotic Anaphase
","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Separation of Sister Chromatids","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinas
es","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{IGF1R,INSR}

> <broad_moa>
{"IGF-1 inhibitor","insulin growth factor receptor inhibitor","insulin receptor ligand"}

> <synonyms>
{GSK1904529A,1089283-49-7,1089283497,GSK-1904529A,"GSK 1904529A",CHEMBL466397,PubChem22431,cc-35,cc35,MLS006010966,SCHEMBL309890,C44H47F2N9O5S,CHEBI:91401,DTXSID70648776,EX-A008,EXA008,HMS3295G13,HMS3
654G19,AMY24202,AOB87389,"IGF-1R inhibitor GS1904529A","IGF1R inhibitor GS1904529A",ABP000158,BD,T6003,S1093}

> <pdid>
PD011145

> <targets>
{IGF-1R}

> <classes>
{}

> <pubchem_cids>
{25124816}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    4.2790    0.1284    0.0000 Cl  0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    0.2781    3.2738    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11  5  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17613

> <plate>
PLATE 004

> <well>
F17

> <supplier_cmpd_name>
Amantadine hydrochloride

> <ctcr_id>
11089

> <supplier_cmpd_id>
T1406

> <smiles>
Cl.C1C2CC3CC1CC(C2)(C3)N

> <pd_targets>
{NS1,BLM,LMNA,POLB,THRB,PMP22,AMPC,M,TSHR,GRIN2C,STAT6,SIGMAR1,NFKB1,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,SLC22A1,SLC47A1,SLC22A2,CHRNA7,DRD2,CHRNA4,CHRNA3}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Other cytosolic protein",Transporter,"Nuclear receptor",Hydrolase,"Family A G protein-c
oupled receptor","Ligand-gated ion channel","Other ion channel","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Ionotropic glutamate receptor",
"Miscellaneous ion channel","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Glycohormo
ne receptor","NMDA receptor","Type A influenza virus matrix-2 channel family","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Nico
tinic acetylcholine receptor alpha subunit","Monoamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Ligand-gated ion channels","Transcription factors","Sigma receptors","SLC supe
rfamily of solute carriers","1A. Thyroid hormone receptors","Glycoprotein hormone receptors","Ionotropic glutamate receptors","STAT transcription factors","SLC22 family of organic cation and anion tra
nsporters","SLC47 family of multidrug and toxin extrusion transporters","Nicotinic acetylcholine receptors","Dopamine receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Metabolism of proteins","Developmental Biology",Disease,"Neuronal System","Immune System","Transport of small molecules","Signal Transduction","DNA Double-Strand Break Repa
ir",Mitotic,"Base Excision Repair","Post-translational protein modification","Nervous system development","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Cytokine 
Signaling in Immune system","SLC-mediated transmembrane transport","Signaling by GPCR","Homology Directed Repair","M Phase","Resolution of Abasic Sites (AP sites)",SUMOylation,"EGR2 and SOX10-mediated
 initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Cytosolic sensors of pathogen-associated DNA","SARS-CoV Infections","
Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Influenza Infection","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO E3 ligases SUMOylate target proteins","Leishmania parasi
te growth and survival","Activation of NMDA receptors and postsynaptic events","STING mediated induction of host immune responses","Potential therapeutics for SARS","Interleukin-1 family signaling","O
rganic cation/anion/zwitterion transport","Virus Assembly and Release","Acetylcholine binding and downstream events","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)"
,"Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor a
ctivation events","STAT6-mediated induction of chemokines","Interleukin-1 signaling","Organic cation transport","Assembly of Viral Components at the Budding Site","Assembly and cell surface presentati
on of NMDA receptors","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediate
d anti-inflammatory cytokines production","Long-term potentiation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to 
the Golgi Apparatus","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Dopamine receptors","
Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{DRD2,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"Amantadine hydrochloride",665-66-7,665667,"1-Adamantanamine hydrochloride","1Adamantanamine hydrochloride","Amantadine HCl",Symmetrel,"1-Aminoadamantane hydrochloride","1Aminoadamantane hydrochlorid
e","adamantan-1-amine hydrochloride","adamantan1amine hydrochloride","1-Adamantylamine hydrochloride","1Adamantylamine hydrochloride","Adamantanamine hydrochloride",T1406}

> <pdid>
PD008038

> <targets>
{Dopamine}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{64150}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -1.2990   -6.7517    0.0000 C   0  0
   -1.2990   -8.2525    0.0000 C   0  0  1  0  0  0
    0.0003   -9.0021    0.0000 C   0  0
   -2.5983   -7.5029    0.0000 O   0  0
   -2.5983   -9.0037    0.0000 C   0  0
   -2.5983  -10.5045    0.0000 O   0  0
   -3.8968  -11.2554    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 12  1  0
 15 18  1  0
 18 19  3  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17614

> <plate>
PLATE 004

> <well>
F18

> <supplier_cmpd_name>
SAR131675

> <ctcr_id>
7246

> <supplier_cmpd_id>
T3691

> <smiles>
CCN1C(=C(C(=O)NC)C(=O)c2ccc(nc12)C#C[C@@](C)(O)COC)N

> <pd_targets>
{FLT4,KDR,FLT3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","Signaling by Insulin receptor","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Insulin receptor signall
ing cascade","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{FLT4}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{SAR131675,1433953-83-3,1433953833,SAR-131675,CHEMBL4303275,1092539-44-0,1092539440,"SAR 131675",SCHEMBL15668398,AOB5918,SYN1165,HMS3651B17,EX-A2154,EXA2154,2701AH,BDBM50509146,s2842,ZINC89630340,CCG-
268137,CCG268137,CS-0970,CS0970,SB19357,NCGC00386207-01,NCGC0038620701,AC-32832,AC32832,AK547384,AS-16301,AS16301,HY-15458,HY15458,SW219,S2842}

> <pdid>
PD056784

> <targets>
{VEGFR}

> <classes>
{}

> <pubchem_cids>
{71295845}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
   10.1876   -2.2596    0.0000 Cl  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    7.6876   -2.2596    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  1  0
 24 25  1  0
 25  4  1  0
  2 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17615

> <plate>
PLATE 004

> <well>
F19

> <supplier_cmpd_name>
GBR-12935

> <ctcr_id>
12156

> <supplier_cmpd_id>
T1871

> <smiles>
Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1.Cl

> <pd_targets>
{FTL,PMP22,LMNA,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,GMNN,SLC6A3,SIGMAR1,SLC6A4,RORC,LEF,THPO,SLC6A2,CYP2C19,MAPT,HIF1A,CYP2C9,NFKB1,MAPK1,CHRM1,TP53,CYP2D6,CYP1A2,ALOX15,HSD17B10,TSHR,LMP1,MTOR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor","Other cytosolic protein",Oxidoreductase,Reader,"Family A G protein
-coupled receptor","Electrochemical transporter","Nuclear receptor",Protease,"Cytochrome P450",Kinase,Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormo
ne receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","S
LC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 2C","CMGC protein kinase group","Monoamine receptor","Cytoc
hrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Atypical protein kinase group","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Metallo prote
ase M34 family","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Sigma receptors","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 
2.7.x.x)","Eicosanoid turnover","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP1 family",Lipoxygenases,"Glycoprotein hormone receptors",Atypical,"Monoamine transporter subfamily","Mitogen-activated protein kinas
es (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Developmental Biology","Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Gene expression (Transcription)",Hemostasis,"Cellular responses to external stimul
i","Immune System","Signal Transduction","Membrane Trafficking","Nervous system development",Mitotic,"Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Disorders of transme
mbrane transporters","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Cellular responses to stress","Cytokine Signaling in I
mmune system","Innate Immune System","Signaling by GPCR","Cell Cycle Checkpoints","Metabolism of lipids","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","M Phase","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","SLC t
ransporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neurotransmit
ter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR ligand binding","G1/S DNA Damage Checkpoints","Biosyn
thesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Ethanol oxidation","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential th
erapeutics for SARS","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Defective SLC6A2 causes orthostatic intolerance (OI)",
"Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 family s
ignaling","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53
","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","RUNX3 Regulates Immu
ne Response and Cell Migration",Xenobiotics,"Post NMDA receptor activation events","Interleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","p53-Dependen
t G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammator
y cytokines production","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Muscarinic acetylcholine receptors","Stabiliz
ation of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligas
e COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AGTR1,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{"BR 1293","GBR 12935 dihydrochloride",67469-81-2,67469812,"67469 81 2","GBR-12935 dihydrochloride","GBR12935 dihydrochloride","GBR 12935 (dihydrochloride)","1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpr
opyl)piperazine dihydrochloride","1(2(Diphenylmethoxy)ethyl)4(3phenylpropyl)piperazine dihydrochloride","1 (2 (Diphenylmethoxy)ethyl) 4 (3 phenylpropyl)piperazine dihydrochloride",MFCD00083175,"1-(2-D
IPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE DI","1(2DIPHENYLMETHOXYETHYL)4(3PHENYLPROPYL)PIPERAZINE DI","1 (2 DIPHENYLMETHOXYETHYL) 4 (3 PHENYLPROPYL)PIPERAZINE DI",T1871,GBR-12935}

> <pdid>
PD049683

> <targets>
{Dopamine,Dopamine Transporter}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11957553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 N   0  0
    2.8629   -6.1484    0.0000 C   0  0
    4.1386   -6.9360    0.0000 N   0  0
    5.2822   -5.9653    0.0000 C   0  0
    4.7125   -4.5777    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 18 10  1  0
  9 19  1  0
 19  2  1  0
 19  6  2  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17616

> <plate>
PLATE 004

> <well>
F20

> <supplier_cmpd_name>
PP121

> <ctcr_id>
6342

> <supplier_cmpd_id>
T2415

> <smiles>
Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5

> <pd_targets>
{CSF1R,PIK3CD,PDGFRA,PIK3CB,ABL1,EPHB4,MARK3,JAK2,PAK4,PRKACA,PRKD3,BCR,DAPK3,MTOR,HCK,KDR,LTK,MAP2K2,MAPK14,ROCK2,FYN,LCK,MAP4K2,MST1R,PI4KB,PIK3CG,MAPK8,PIK3CA,EGFR,LIMK1,CDK5,ACVR1,CLK4,ATR,PDGFRB,
PRKDC,SRC,FLT1,GSK3A,MAP4K4,MAP4K5,ROCK1,IKBKE,ALK,IGF1R,MAP2K1,TYRO3,LRRK2,RET,BTK,TNK2,PTK2,PRKCQ,PRKAA1,FGFR1,CLK2,CSNK1A1,TAOK1,MAPK9,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","Atypical protein kinase group","CMGC protein ki
nase group","TKL protein kinase group","Other protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Eph 
family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase JakA family","STE protein kinase STE20 family","AGC protein kinase PKA family","CAMK protein kinase PKD family","Atypical protein ki
nase BCR family","CAMK protein kinase DAPK family","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Alk family
","STE protein kinase STE7 family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","Tyrosine protein kinase Met family","Tyrosine protein kinase EGFR family","TKL protein kinase LIS
K family","CMGC protein kinase CDK family","TKL protein kinase STKR family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Tyrosine protein ki
nase Axl family","TKL protein kinase LRRK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Fak family","A
GC protein kinase PKC family","Tyrosine protein kinase FGFR family","CK1 protein kinase CK1 family","CAMK protein kinase MARK subfamily","STE protein kinase PAKB subfamily","Atypical protein kinase FR
AP subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","TKL protein
 kinase LIMK subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase STKR1","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase PKC delta subf
amily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Lipid modifying kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","TK: Tyrosine kinase",Phosphatidylinositol-4,"5-
bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","Protein kinase D (PKD) family","Death-associated kinase (DAPK) family","Phosphatidyl inositol 3
' kinase-related kinases (PIKK) family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4-kinase family","TKL: Tyrosine kinase-like","Cyclin-depen
dent kinase (CDK) family","CLK family","Glycogen synthase kinase (GSK) family","Other protein kinases","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Receptor tyrosine kinases (RTKs)"
,"Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","PAKB subfamily","FRAP subfamily","p38 subfamily","Rho kinase","KHS subfamily","JNK subfamily","LIM domain kinase (LISK) family","CDK5 subfami
ly","Receptor serine/threonine kinase (RSTK) family","ATR subfamily","Other PIKK family kinases","GSK subfamily","MSN subfamily","IKK family","Leucine-rich repeat kinase (LRRK) family","Delta subfamil
y","AMPK subfamily","TAO subfamily","CDK8 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fam
ily","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type I receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type XI RTKs: TAM (TYRO3-","AXL-
 and MER-TK) receptor family","Type XIV RTKs: RET","Tec family","Ack family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Metabolism,"Programmed Cell Death","DNA Repair","Cellular responses to external st
imuli","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Nervous system development",Mitotic,"Metabolism of lipids",Apoptosis,"Innate Immune System","Signaling by GPCR","DNA Double-Strand Break Repair","Intracellular signaling by se
cond messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Interleukins","Signaling by PDGFR in disease","Signaling by I
nsulin receptor","Leishmania infection","Axon guidance","Oncogenic MAPK signaling","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Sphingolipid metabolism","Caspase activation via ext
rinsic apoptotic signalling pathway","HIV Infection","Signaling by VEGF","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by MST1","Phospholipid metabolism","Signaling by FGFR in disease"
,"GPCR downstream signalling","Homology Directed Repair","PIP3 activates AKT signaling","Cytosolic sensors of pathogen-associated DNA","SARS-CoV Infections","Cellular Senescence","Signaling by Type 1 
Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by PTK6","Signaling by WNT in cancer","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional Regulation by VENTX",Interleukin-3,"Interleuk
in-5 and GM-CSF signaling","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","Parasite infection","EPH-Ephrin signaling","Signaling by RAS mutants","G1 Phase","Signaling by ROBO
 receptors","G2/M Transition","Sphingolipid de novo biosynthesis","Caspase activation via Dependence Receptors in the absence of ligand","Transcriptional Regulation by TP53","Host Interactions of HIV 
factors","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Signaling by FGFR1 in disease","G alpha (q) signalling even
ts","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Negative regulation of the PI3K/AKT network","STING mediated induction of host immune responses","VEGF ligand-recepto
r interactions","SARS-CoV-1 Infection","Oxidative Stress Induced Senescence","Toll Like Receptor 4 (TLR4) Cascade","IGF1R signaling cascade","PTK6 promotes HIF1A stabilization","RET signaling","G alph
a (i) signalling events","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Interleukin receptor SHC signaling","Imatinib-resistant P
DGFR mutants","IRS-mediated signalling","Leishmania phagocytosis","EPHB-mediated forward signaling","Signaling downstream of RAS mutants","Cyclin D associated events in G1","Activation of RAC1","Centr
osome maturation","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Signalling to ERKs","MyD88 cascade initiated on pl
asma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway
 via PKC and MAPK","HDR through Homologous Recombination (HRR)",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRF3-mediated induction of type I IFN","VEGF binds to VEGFR leading to receptor dimeri
zation","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","IRS-related events triggered by IGF1R","Visual phototransduction","Truncations of AMER1 destabilize the dest
ruction complex","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","PI3K Cascade","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organi
zation from the centrosome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Prolonged ERK activation events","MAP kinase activation","Sema4D induced cell migration and g
rowth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by cytosolic FGFR1 fusion mutants","EGFR Transactivation by Gastrin","R
egulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","The 
phototransduction cascade","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","Frs2-mediated acti
vation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","Activation of IRF3
/IRF7 mediated by TBK1/IKK epsilon",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,EGFR,HCK,KDR,MTOR,PDGFRA,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PRKDC,SRC}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{PP121,1092788-83-4,1092788834,PP-121,"PP 121",CHEMBL1081312,UNII-5B9VB06146,UNII5B9VB06146,CHEBI:50915,5B9VB06146,KS1,Kinome_2001,Kinome2001,Kinome-2001,"Kinome 2001",B2172,cc-496,cc496,MLS006010957,
pp121/pp-121,pp121/pp121,GTPL8013,SCHEMBL12265009,AOB4424,DTXSID00648002,HMS3656D05,BCP02256,C17H17N7,EX-A2139,EXA2139,ABP000938,BDBM503136,T2415,S2622,Pp121}

> <pdid>
PD005215

> <targets>
{DNA-PK,mTOR,PDGF,"PI3K AND TKI",Apoptosis,PDGFR,Src,VEGFR}

> <classes>
{Apoptosis,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24905142}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    3.7464   -3.9055    0.0000 O   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17617

> <plate>
PLATE 004

> <well>
F21

> <supplier_cmpd_name>
Spiperone

> <ctcr_id>
5233

> <supplier_cmpd_id>
T0280

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4

> <pd_targets>
{NPSR1,GMNN,BLM,PMP22,HRH1,HTR1B,HTR1D,HTR2A,HTR2B,HTR6,HTR7,CYP2C19,DRD2,ADRA1D,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ADRA1A,AMPC,CYP2D6,SLC18A3,HTR2C,DRD5,ADRA1B,SIGMAR1,HTR1A,HLA-A,ADRA2C,ADRA2A,HTR1F,DRD3
,HIF1A,CYP3A4,HTR5A,DRD4,DRD1,CYP1A2,SCN1A,SCN2A,SCN3A,RECQL,TSHR,MAPK1,HTR1E,ADRA2B,LEF,CSN2,HTR3A,SLC6A4,SLC22A1,LMNA,FFP,HTR5B}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,Transporter,"Surface antigen","Transcription factor","Ion channel","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor","
Cytochrome P450",Hydrolase,"Electrochemical transporter","Voltage-gated ion channel",Kinase,Protease,"Ligand-gated ion channel",Transferase,"Peptide receptor (family A GPCR)","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cytochrome P450 family 1","Voltage-gated sodium channel","Protein Kinase","Metallo protease
","5HT3 receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","SLC18 family of vesicular amine transporters","Cytochrome P450 
family 3A","Cytochrome P450 family 1A","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and a
nion transporters","Neuropeptide receptor","Histamine receptor","Serotonin receptor","Cytochrome P450 2C19","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2D6","Cy
tochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptors","Kinases (EC 2.7.x.x)","Li
gand-gated ion channels","Neuropeptide S receptor","Histamine receptors","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Acetylcholine recep
tors (muscarinic)","SLC18 family of vesicular amine transporters","CYP3 family","CYP1 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> recepto
rs","SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","Organic cati
on transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","DNA Repair","Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Immune System","Cellular responses to external stimuli","Transport of small molecules","I
nfectious disease",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","Adaptive Immune System","C
ellular responses to stress","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Leishmania infection","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Phase I - Functionalization of compounds","Neurotransmitter release cycle","SARS-CoV Infections","Class I MHC
 mediated antigen processing & presentation","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Uptake and actions of bacterial t
oxins","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Leishmania
 parasite growth and survival","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by sub
strate type","Acetylcholine Neurotransmitter Release Cycle","Potential therapeutics for SARS","Antigen processing-Cross presentation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Facto
r Alpha","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion
 transport","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR
)","Amine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Organic cation transport","Mitotic Anaphase","ADOR
A2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Serotonin receptors","CYP2E1 reactions","Dopamine receptors",Adrenoceptors,"Mus
carinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Pres
ynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inact
ivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1D,HTR2A,HTR2B,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{spiperone,Spiropitan,Spiroperidol,749-02-0,749020,Espiperona,Spiperonum,(3H)spiperone,(3H)-spiperone,"R 5147","E 525",UNII-4X6E73CJ0Q,UNII4X6E73CJ0Q,"NSC 170983",MLS000028615,Spiroperidol;R-5147,Spir
operidol;R5147,8-(3-(p-Fluorobenzoyl)propyl)-1-phenyl-1,8(3(pFluorobenzoyl)propyl)1phenyl1,3,8-triazaspiro(4.5)decan-4-on,8triazaspiro(4.5)decan4on,T0280,1501152,Prestw-288,Spiperone,SPIPERONE}

> <pdid>
PD001491

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{5265}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 N   0  0
   -1.2730   -8.2489    0.0000 C   0  0
    0.0221   -7.4921    0.0000 O   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0369  -10.4952    0.0000 C   0  0
    0.0421  -11.9952    0.0000 C   0  0
   -1.2543  -12.7497    0.0000 C   0  0
   -2.5559  -12.0043    0.0000 C   0  0
   -2.5612  -10.5043    0.0000 C   0  0
    1.3445  -12.7411    0.0000 C   0  0
    2.6414  -11.9874    0.0000 F   0  0
    1.3492  -14.2411    0.0000 F   0  0
    2.6458  -13.4872    0.0000 F   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
  9 30  2  0
 30  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17618

> <plate>
PLATE 004

> <well>
F22

> <supplier_cmpd_name>
SKLB 610

> <ctcr_id>
12157

> <supplier_cmpd_id>
T1895

> <smiles>
CNC(=O)c1nccc(Oc2ccc(NC(=O)c3cc(ccc3)C(F)(F)F)cc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SKLB610,1125780-41-7,1125780417,N-METHYL-4-(4-(3-(TRIFLUOROMETHYL)BENZAMIDO)PHENOXY)PICOLINAMIDE,NMETHYL4(4(3(TRIFLUOROMETHYL)BENZAMIDO)PHENOXY)PICOLINAMIDE,"SKLB 610",N-Methyl-4-(4-(3-(trifluorometh
yl)benzamido)phenoxy)-2-picolinamide,NMethyl4(4(3(trifluoromethyl)benzamido)phenoxy)2picolinamide,SKLB-610,SCHEMBL19878581,AOB4237,EX-A233,EXA233,BCP28112,4048AH,MFCD20261423,s6526,ZIN,T1895}

> <pdid>
PD012440

> <targets>
{FGFR,PDGFR,VEGFR}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25230662}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    7.7052    2.4566    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  6
 22 23  1  0
 22 24  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17619

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
Penicillin G sodium salt

> <ctcr_id>
4398

> <supplier_cmpd_id>
T0958

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{69-57-8,69578,"Penicillin G sodium","Penicillin G sodium salt","Benzylpenicillin sodium",Crystapen,"American penicillin","Pencillin G sodium","Sodium benzylpenicillinate","Monosodium benzylpenicillin
","Benzylpenicillinic acid sodium sa",T0958,S4160,Prestw-1078,"Penicillin G Sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101603129,23668834}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17620

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
Nervonic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4944

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    3.8780   -3.8845    0.0000 C   0  0
    2.4294   -3.4952    0.0000 O   0  0
    2.0479   -2.0470    0.0000 C   0  0  2  0  0  0
    3.1019   -0.9836    0.0000 N   0  0
    4.5551   -1.3587    0.0000 C   0  0
    4.9562   -2.8040    0.0000 O   0  0
    5.6072   -0.2883    0.0000 C   0  0
    7.0709   -0.3092    0.0000 S   0  0
    7.0549    1.1907    0.0000 C   0  0
    5.5550    1.1747    0.0000 S   0  0
    8.0983    2.2610    0.0000 C   0  0
    7.6923    3.7059    0.0000 C   0  0
    6.2387    4.0760    0.0000 N   0  0
    8.7393    4.7800    0.0000 O   0  0
    9.5535    1.8937    0.0000 C   0  0
    9.9622    0.4504    0.0000 O   0  0
   10.5993    2.9689    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.2447    3.1359    0.0000 N   0  0
   -6.2484    4.2507    0.0000 N   0  0
   -5.4984    5.5497    0.0000 N   0  0
   -4.0312    5.2378    0.0000 N   0  0
   -2.9105    6.2349    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
  3 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24  3  1  0
 24 25  2  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17621

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
Cefotetan

> <ctcr_id>
6749

> <supplier_cmpd_id>
T7043

> <smiles>
CO[C@]1(NC(=O)C2S\C(S2)=C(\C(N)=O)C(O)=O)[C@H]3SCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C

> <pd_targets>
{APOBEC3G,APOBEC3A,TGR,L3MBTL1,AMPC,ABCC3,PBP3,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Hydrolase,Reader,"Primary active transporter",Protease,"Methyl-lysine/arginine binding protein","ATP-binding cassette","Serine protease","MBT domain","ABCC s
ubfamily","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Gene expression (Transcription)",Metabolism,"Infectious disease","mRNA Editing","RNA Polymerase II Transcription","Metabolism of lipids","HIV Infection","mRNA Editing: C 
to U Conversion","Generic Transcription Pathway","Metabolism of steroids","Host Interactions of HIV factors","Formation of the Editosome","Transcriptional Regulation by TP53","Bile acid and bile salt 
metabolism","APOBEC3G mediated resistance to HIV-1 infection","Regulation of TP53 Activity","Recycling of bile acids and salts","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{cefotetan,69712-56-7,69712567,Cefotetanum,Cefotan,"Cefotetanum (INN-Latin)","Cefotetanum (INNLatin)","ICI 156834",ICI-156834,ICI156834,"ICI 156,834",MLS002153829,CHEBI:3499,"YM 09330",SMR001233197,"C
efotetan, 95-103","Cefotetan, 95103","Cefotetan Acid","Cefotetan free acid",C17H17N7O8S4,UNII-48SPP0PA9Q,UNII48SPP0PA9Q,Cef,T7043,Prestw-473,Cefotetan}

> <pdid>
PD001123

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53025}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17622

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
D(+)-Glucose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T0887

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.3888   -3.2190    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0  1  0  0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    5.7131   -5.7282    0.0000 C   0  0
    4.6525   -6.7891    0.0000 C   0  0
    5.0409   -8.2379    0.0000 C   0  0
    6.4898   -8.6260    0.0000 C   0  0
    7.5504   -7.5653    0.0000 C   0  0
    7.1620   -6.1164    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13  6  1  0
 13 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17623

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
Cefaclor monohydrate

> <ctcr_id>
1720

> <supplier_cmpd_id>
T1495

> <smiles>
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3

> <pd_targets>
{ALD,FFP,KMT2A,MEN1,MAPT,KDM4E,ALDH1A1,HPGD,SKA,CTDSP1,SLC15A2,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP3,PBPA,LMNA,HSD17B10,TDP1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Transporter,"Other nuclear protein",Transferase,Reader,Eraser,Oxidoreductase,Kinase,Phosphatase,"Electrochemical transporter",Protease,Hydrolas
e,"Cytochrome P450",Bromodomain,"Lysine demethylase","Protein Phosphatase","SLC superfamily of solute carriers","Serine protease","Cytochrome P450 family 3","Jumonji domain-containing","Serine/threoni
ne protein phosphatase","SLC15 family of peptide transporters","Serine protease SE clan","Cytochrome P450 family 3A","Serine protease S11 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","Cytochrome P450","1.14.11.- Histone demethylases","Prostaglandin synthases","SLC15 famil
y of peptide transporters","CYP3 family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transport of small molecules","Cell Cycle","DNA Repair","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","SLC-mediated transmembran
e transport",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of comp
ounds","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of inorganic cations/anions and amino acids/oligopeptides","M Phase","Branched-chain amino acid catabolism","Nonhomologous
 End-Joining (NHEJ)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Proton/oligopeptide cotransporters","Mitotic Metaphase and Anaphase"
,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly",
"Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{cefaclor,53994-73-3,53994733,Cephaclor,Ceclor,"Cefaclor anhydrous",Cefaclorum,Kefral,Panoral,Raniclor,"Cefaclor hydrate","Cefaclorum (INN-Latin)","Cefaclorum (INNLatin)",UNII-3Z6FS3IK0K,UNII3Z6FS3IK0
K,"3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid","3Chloro7D(2phenylglycinamido)3cephem4carboxylic acid","S 6472",CHEBI:3478,CCL,3,T1495,SAM001246884,1500771,"Cefaclor monohydrate",CPD
000058250,CEFACLOR}

> <pdid>
PD001586

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{51039,7048572}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.1992    0.0004    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17624

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
cysteine

> <ctcr_id>
11348

> <supplier_cmpd_id>
T2O2721

> <smiles>
C(C(C(=O)O)N)S

> <pd_targets>
{SLC7A11,GOT1,GOT2,CARS1,CARS2,CPA1,FFP,MAPT,TDP1,LMNA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Transferase,Ligase,"SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino
 acid transporter/glycoprotein-associated family","Other cytosolic protein",Protease,"Metallo protease","Metallo protease MC clan","Metallo protease M14A subfamily","Other nuclear protein",Hydrolase}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family",Enzymes,"Peptidases and proteinases","MC: Metallo (M) Peptidases
","M14: Carboxypeptidase A"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Metabolism of proteins","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives",Translation,"Transport of inorganic cations/anion
s and amino acids/oligopeptides","Sulfur amino acid metabolism","tRNA Aminoacylation","Amino acid transport across the plasma membrane","Methionine salvage pathway","Degradation of cysteine and homocy
steine","Cytosolic tRNA aminoacylation","Mitochondrial tRNA aminoacylation","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission",
"Activation of NMDA receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","DNA Repair","Cell Cycle","DNA Double-Strand Break Repair",Mitot
ic,"Nonhomologous End-Joining (NHEJ)","M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CARS,CARS2,CBS,CDO-1,CDO1,CSAD,CTH,GCLC,GCLM,GOT1,GSS,MGMT,NFS1,SLC19A3}

> <broad_moa>
{}

> <synonyms>
{DL-Cysteine,DLCysteine,3374-22-9,3374229,cysteine,"2-Amino-3-mercaptopropanoic acid","2Amino3mercaptopropanoic acid",DL-Cystein,DLCystein,"2-amino-3-sulfanylpropanoic acid","2amino3sulfanylpropanoic 
acid","CYSTEINE, DL-","CYSTEINE, DL","cysteinyl radical",MFCD00004881,"2-Amino-3-mercaptopropionic acid","2Amino3mercaptopropionic acid","(+/-)-2-Amino-3-mercaptopropionic acid","(+/)2Amino3mercaptopr
opionic acid",H-Cys-OH,HCysOH,T2O2721}

> <pdid>
PD007726

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 S   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 N   0  0
    0.7488    2.7970    0.0000 C   0  0
    0.3606    4.2459    0.0000 O   0  0
    2.0478    2.0470    0.0000 C   0  0  1  0  0  0
    3.4909    2.4367    0.0000 N   0  0
    3.8775    3.8868    0.0000 C   0  0
    2.8152    4.9458    0.0000 O   0  0
    5.3265    4.2781    0.0000 C   0  0  2  0  0  0
    5.7130    5.7282    0.0000 N   0  0
    7.1620    6.1194    0.0000 C   0  0
    8.2243    5.0605    0.0000 O   0  0
    7.5486    7.5696    0.0000 C   0  0
    8.9962    7.9627    0.0000 C   0  0
   10.0604    6.9056    0.0000 O   0  0
    9.3796    9.4129    0.0000 C   0  0
    8.3154   10.4701    0.0000 C   0  0
    6.8678   10.0770    0.0000 N   0  0
    6.4844    8.6269    0.0000 C   0  0
    8.6989   11.9202    0.0000 C   0  0
    6.3893    3.2186    0.0000 C   0  0
    7.8382    3.6070    0.0000 C   0  0
    8.8991    2.5466    0.0000 C   0  0
    8.5112    1.0976    0.0000 C   0  0
    9.5722    0.0372    0.0000 O   0  0
    7.0624    0.7091    0.0000 C   0  0
    6.0015    1.7695    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 N   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 N   0  0
   -5.2447   -3.1360    0.0000 N   0  0
   -2.9105   -6.2349    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
 29 30  2  3
 30 31  1  0
 31  1  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  2  0
 35 39  1  0
 29 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17625

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
Cefpiramide acid

> <ctcr_id>
10951

> <supplier_cmpd_id>
T0138

> <smiles>
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](NC(=O)c2c(O)cc(nc2)C)c2ccc(O)cc2)C(=C(C1)CSc1n(nnn1)C)C(=O)O

> <pd_targets>
{FTSI,MRCB,MRCA,PONB,DACC,MECA,DACA,DACB,MRDA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease unclassified","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cefpiramide,"Cefpiramide acid",Cefpiramido,Cefpiramidum,70797-11-4,70797114,UNII-P936YA152N,UNIIP936YA152N,CHEBI:59213,P936YA152N,NCGC00167444-01,NCGC0016744401,"WY-44,635","WY44,635","SM 1652","WY 4
4,635",C25H24N8O7S2,WY-44635,WY44635,"Cefpiramidum (INN-Latin)","Cefpiramidum (INNLatin)","Cefpiramido (INN-Spanish)","Cefpiramido (INNSpanish)",Ce,T0138}

> <pdid>
PD000838

> <targets>
{PBPs}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{636405}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17626

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
Eriodictyol

> <ctcr_id>
5391

> <supplier_cmpd_id>
T6S0232

> <smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{RECQL,KDM4E,ALDH1A1,HPGD,APEX1,GAA,CYP3A4,POLB,ALPG,ALPL,PKM,ALOX15,HSD17B10,MAPT,TGR,MAPK1,ALPI,CYP1A1,CA12,IP6K2,CYP1A2,CA4,CA7,CYP1B1,PSMB5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Eraser,Oxidoreductase,Hydrolase,"Cytochrome P450",Phosphatase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Jumonji 
domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1",Lyase,Transferase,Protease,"Cytochrome P45
0 family 1","Threonine protease","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Threonine protease PBT clan","Cytochrome P450 1A1","Cytochrome P450 1B1","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","Prostaglandin
 synthases","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Carbonic anhydrases","Peptidases and proteina
ses","CYP1 family","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Metabolism of proteins","Neuronal System","Immune System","Biological oxidations","Metabolism of lipids","Base Excision Repair","Diseases of metabolism","Post-transla
tional protein modification","Metabolism of carbohydrates","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of co
mpounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-an
chored proteins","Glucose metabolism","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Phospholipid metabolism","
Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases",Glycolysis,"Biosynthesis of DPA-derived
 SPMs","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch B
ase Excision Repair","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membran
e","Synthesis of PA","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nucl
ear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system"
,"O2/CO2 exchange in erythrocytes",Mitotic,"Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Regulation of mitotic cell cycle","Cytochrome P450 - arranged by substrate t
ype","Interferon alpha/beta signaling","APC/C-mediated degradation of cell cycle proteins",Xenobiotics,"Endogenous sterols","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation
 of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+/-)-Eriodictyol,(+/)Eriodictyol,4049-38-1,4049381,Huazhongilexone,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one","2(3,4dihydroxyphenyl)5,7dihydroxy2,3dihydrochromen4one",MLS000877
024,"5,7,3',4'-Tetrahydroxyflavanone","5,7,3',4'Tetrahydroxyflavanone","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one","2(3,4dihydroxyphenyl)5,7dihydroxychroman4one",2-(3,2(3,4-dihydroxyphenyl)-
5,4dihydroxyphenyl)5,7-dihyd,7dihyd,T6S0232,1505145,Eriodictyol,ERIODYCTOL}

> <pdid>
PD000600

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite,Influenza Virus,Keap1-Nrf2}

> <classes>
{expectorant,Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17627

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
4-Chlorophenol

> <ctcr_id>
1755

> <supplier_cmpd_id>
T0733

> <smiles>
Oc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antiinfective drug"}

> <synonyms>
{4-CHLOROPHENOL,4CHLOROPHENOL,"4 CHLOROPHENOL",p-Chlorophenol,pChlorophenol,"p Chlorophenol",106-48-9,106489,"106 48 9",parachlorophenol,"Phenol, 4-chloro-","Phenol, 4chloro","Phenol, 4 chloro",4-Hydr
oxychlorobenzene,4Hydroxychlorobenzene,T0733,1500460,4-Chlorophenol,PARACHLOROPHENOL}

> <pdid>
PD001815

> <targets>
{}

> <classes>
{"topical antibacterial (topical)"}

> <pubchem_cids>
{4684}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 51  0  0  0  0            999 V2000
   20.7998   -1.5000    0.0000 H   0  0
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5990    0.0004    0.0000 C   0  0
   19.4759   -0.7669    0.0000 O   0  0
   19.4772   -2.2677    0.0000 C   0  0
   20.7770   -3.0162    0.0000 O   0  0
   18.1785   -3.0200    0.0000 C   0  0
   18.1797   -4.5208    0.0000 C   0  0
   16.8811   -5.2731    0.0000 C   0  0
   16.8823   -6.7739    0.0000 C   0  0
   15.5836   -7.5262    0.0000 C   0  0
   15.5848   -9.0270    0.0000 C   0  0
   14.2862   -9.7793    0.0000 C   0  0
   14.2874  -11.2802    0.0000 C   0  0
   12.9887  -12.0325    0.0000 C   0  0
   12.9900  -13.5333    0.0000 C   0  0
   11.6913  -14.2856    0.0000 C   0  0
   11.6925  -15.7864    0.0000 C   0  0
   10.3946  -16.5383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17628

> <plate>
PLATE 004

> <well>
G12

> <supplier_cmpd_name>
Glyceryl trimyristate

> <ctcr_id>
12158

> <supplier_cmpd_id>
T4852

> <smiles>
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <pd_targets>
{ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{555-45-3,555453,"propane-1,2,3-triyl tritetradecanoate","propane1,2,3triyl tritetradecanoate","Glycerol trimyristate","Glyceryl trimyristate",Myristin,"Dynasan 114","Myristic acid triglyceride",Trite
tradecanoin,trimyristoylglycerol,"Tetradecanoic acid",1,2,3-propa,3propa,TWO2727,T4852,Tripalmitin}

> <pdid>
PD117279

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{11148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
   14.1232   -1.0040    0.0000 Cl  0  0
    5.3049   -1.4146    0.0000 C   0  0
    5.6908    0.0349    0.0000 O   0  0
    6.3681   -2.4738    0.0000 C   0  0
    5.9790   -3.9233    0.0000 N   0  0
    4.5294   -4.3120    0.0000 O   0  0
    4.1405   -5.7607    0.0000 C   0  0
    7.8173   -2.0835    0.0000 C   0  0
    8.9651   -3.0293    0.0000 N   0  0
   10.2204   -2.2082    0.0000 C   0  0
    9.8273   -0.7606    0.0000 S   0  0
    8.3291   -0.6871    0.0000 C   0  0
   11.6225   -2.7411    0.0000 N   0  0
    3.8557   -1.8049    0.0000 N   0  0
    2.7967   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 N   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -6.8548   -0.5969    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
    2.7967    0.7500    0.0000 C   0  0
    3.8573    1.8107    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
  2 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 16 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 25 29  1  0
 18 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  1  0
 33 15  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17629

> <plate>
PLATE 004

> <well>
G13

> <supplier_cmpd_name>
Cefmenoxime hydrochloride

> <ctcr_id>
11024

> <supplier_cmpd_id>
T1190

> <smiles>
Cl.C(=O)(/C(=N\OC)/c1nc(sc1)N)N[C@H]1[C@@H]2N(C(=C(CS2)CSc2n(nnn2)C)C(=O)O)C1=O

> <pd_targets>
{DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBPA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{75738-58-8,75738588,SCHEMBL192782,(C16H17N9O5S3)2.HCl,H790,T1190,"Cefmenoxime hydrochloride"}

> <pdid>
PD010134

> <targets>
{PBPs,Fts1}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6917862}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.8993    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17630

> <plate>
PLATE 004

> <well>
G14

> <supplier_cmpd_name>
glycine

> <ctcr_id>
11349

> <supplier_cmpd_id>
T2O2728

> <smiles>
C(C(=O)O)N

> <pd_targets>
{G6PD,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLC6A9,GLRA1,OR51E2,GPRC6A,GCAT,ALAS1,ALAS2,GARS1,BAAT,GPR18,GSS,GLYAT,GLYATL2,GLYATL1,AGXT,GNMT,GATM}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Transporter,"Unclassified protein","Membrane receptor","Ligand-gated ion channel","Electrochemical transporter","Family C G protein-coupled receptor",Hydrolase,"Fa
mily A G protein-coupled receptor",Transferase,"Ionotropic glutamate receptor","SLC superfamily of solute carriers","Glycine receptor","NMDA receptor","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","L-Arginine turnover","SLC6 neurotransmitter transporter f
amily","Ionotropic glutamate receptors","Glycine receptors","Orphan and other 7TM receptors","Arginine:glycine amidinotransferase","Glycine transporter subfamily","Class C Orphans","Class A Orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes","Transport of small molecules
","Neuronal System","Signal Transduction",Metabolism,"Metabolism of proteins","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of amino ac
ids and derivatives","Metabolism of lipids","Metabolism of porphyrins",Translation,"Biological oxidations","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitte
r receptors and postsynaptic signal transmission","GPCR downstream signalling","Threonine catabolism","Regulation of lipid metabolism by PPARalpha","Heme biosynthesis","tRNA Aminoacylation","Metabolis
m of steroids","Phase II - Conjugation of compounds","Glyoxylate metabolism and glycine degradation","Selenoamino acid metabolism","Creatine metabolism","Na+/Cl- dependent neurotransmitter transporter
s","Activation of NMDA receptors and postsynaptic events","G alpha (s) signalling events","G alpha (q) signalling events","PPARA activates gene expression","Cytosolic tRNA aminoacylation","Bile acid a
nd bile salt metabolism","G alpha (i) signalling events","Glutathione conjugation","Amino Acid conjugation","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Post NMDA receptor activation events",
"Olfactory Signaling Pathway","Synthesis of bile acids and bile salts","Glutathione synthesis and recycling","Conjugation of carboxylic acids","Assembly and cell surface presentation of NMDA receptors
","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Conjugation of ben
zoate with glycine","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AGXT,AGXT2,ALAS1,ALAS2,BAAT,GARS,GATM,GCAT,GCSH,GLDC,GLRA1,GLRA2,GLRA3,GLRB,GLYAT,GLYATL1,GLYATL2,GNMT,GPR18,GPRC6A,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3B,GSS,PIPOX,SHMT1,SHMT2,SLC32A1,SLC36A1,SLC6
A5,SLC6A9}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{glycine,"2-Aminoacetic acid",56-40-6,"aminoacetic acid",Glycocoll,"Aminoethanoic acid",Glycolixir,Padil,Glycosthene,Aciport,Glicoamin,L-Glycine,H-Gly-OH,"Hampshire glycine",Amitone,Leimzucker,"Acetic
 acid, amino-",Aminoazijnzuur,"Glycine, non-medical","Sucre de gelatine",Gyn-hydralin,"GLY (IUPAC abbrev)",polyglycine,Glycinum,Corilin,"Glycinum (INN-Latin)","Glicina (INN-Spanish)","Glycine (INN)","
glycyl radical",Glyzin,"FEMA No. 3287",gly,"Acide aminoacetique (INN-French)","Acido aminoacetico (INN-Spanish)","Acidum aminoaceticum (INN-Latin)","CCRIS 5915","HSDB 495",AI3-04085,"amino-Acetic acid
",UNII-TE7660XO1C,MFCD00008131,"NSC 25936",(14C)glycine,CHEMBL773,"Glycine iron sulphate (1:1)",TE7660XO1C,25718-94-9,CHEBI:15428,2-aminoaceticacid,AZD-4282,NSC25936,Athenon,NSC-25936,NCGC00024503-01,
Glicina,DSSTox_CID_667,"Glycine, free base","Polyglycine II","Acido aminoacetico","Acide aminoacetique",DSSTox_RID_75720,DSSTox_GSID_20667,"Acidum aminoaceticum","Glycine, 99, ACS reagent","Glycine, 9
9+, for analysis",Glykokoll,Aminoessigsaeure,Hgly,CAS-56-40-6,"Glycine, labeled with carbon-14","Glycine (USP:INN)","GLYCINE 1.5 IN PLASTIC CONTAINER","EINECS 200-272-2",H2N-CH2-COOH,"AMINOACETIC ACID
 1.5 IN PLASTIC CONTAINER","Glycine, homopolymer (VAN)",Aminoethanoate,amino-Acetate,2-aminoacetate,Glycine;,"glycine USP","Glycine Technical",glycine-13c,(3H)glycine,"Glycine, EP/USP",H-Gly,L-Gly,Gly
-CO,Gly-OH,"L-Glycine,(S)",(14C)-glycine,"Corilin (Salt/Mix)",112898-03-0,"Glycine 1 M solution",PubChem18924,Tocris-0219,"Glycine (H-Gly-OH)",NH2CH2COOH,"Glycine, >=99","Glycine (JP17/USP)","Glycine,
 99, FCC","Glycine-1,2-13C2",Biomol-NT_000195,bmse000089,bmse000977,"WLN: Z1VQ","EC 200-272-2",H-(15N)Gly-OH,Gly-253,GTPL727,AB-131/40217813,"GLYCINE, (2-3H)","Glycine, Electrophoresis Grade",BPBio1_0
01222,GTPL4084,GTPL4635,N(C)C(O)=O,DTXSID9020667,BDBM18133,"Buffer Concentrate, pH 11.01",AZD4282,"Glycine, >=99.0 (NT)","Glycine, 98.5-101.5",Pharmakon1600-01300021,"2-Aminoacetic acid;Aminoacetic ac
id",BCP25965,CS-B1641,HY-Y0966,ZINC4658552,"Glycine, ACS reagent, >=98.5",Tox21_113575,2-amino-1-$l^(1)-oxidanylethanone,ANW-32505,"Glycine, 99, natural, FCC, FG",NSC760120,s4821,STL194276,"Glycine, p
urum, >=98.5 (NT)","Glycine, tested according to Ph.Eur.",AKOS000119626,"Glycine, for electrophoresis, >=99",Tox21_113575_1,AM81781,CCG-266010,DB00145,MCULE-2415764032,NSC-760120,"Glycine, BioUltra, >
=99.0 (NT)","Glycine, BioXtra, >=99 (titration)","Glycine, SAJ special grade, >=99.0",NCGC00024503-02,NCGC00024503-03,18875-39-3,AK-77854,BP-31024,"Glycine, Vetec(TM) reagent grade, 98","Glycine, 0.2M
 buffer solution, pH 2.5","Glycine, 0.2M buffer solution, pH 3.0","Glycine, 0.2M buffer solution, pH 3.5",DB-029870,FT-0600491,FT-0669038,G0099,G0317,"Glycine, ReagentPlus(R), >=99 (HPLC)",A20662,C000
37,D00011,M-6155,M03001,L001246,Q620730,SR-01000597729,"Glycine, certified reference material, TraceCERT(R)",Q-201300,SR-01000597729-1,Q27115084,B72BA06C-60E9-4A83-A24A-A2D7F465BB65,F2191-0197,"Glycin
e, European Pharmacopoeia (EP) Reference Standard",Z955123660,"Glycine, BioUltra, for molecular biology, >=99.0 (NT)","UNII-0O72R8RF8A component DHMQDGOQFOQNFH-UHFFFAOYSA-N","Glycine, United States Ph
armacopeia (USP) Reference Standard","Glycine, Pharmaceutical Secondary Standard; Certified Reference Material","Tris-tricine buffer; Tris-glycine buffer;Tris glycine buffer concentrate",21931-03-3,T2
O2728}

> <pdid>
PD007399

> <targets>
{"Endogenous Metabolite",iGluR}

> <classes>
{"Membrane Transporter/Ion Channel","Metabolic Enzyme/Protease",Neuroscience}

> <pubchem_cids>
{750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    8.1997   -8.6826    0.0000 N   0  0
    7.0325   -7.7405    0.0000 C   0  0
    5.5842   -8.1310    0.0000 S   0  0
    4.7653   -6.8742    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1086   -6.2424    0.0000 N   0  0
    5.3266   -4.2780    0.0000 C   0  0
    6.3873   -3.2163    0.0000 N   0  0
    5.9992   -1.7665    0.0000 O   0  0
    7.0599   -0.7048    0.0000 C   0  0
    6.6718    0.7450    0.0000 C   0  0
    5.2228    1.1330    0.0000 O   0  0
    7.7320    1.8061    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 17  1  0
 24 25  2  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 21 29  1  0
 29 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17631

> <plate>
PLATE 004

> <well>
G15

> <supplier_cmpd_name>
Cefixime

> <ctcr_id>
2555

> <supplier_cmpd_id>
T0932

> <smiles>
Nc1scc(n1)\C(=N\OCC(O)=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C

> <pd_targets>
{APAF1,PSIP1,TDP1,L3MBTL1,SIRT5,PLCG1,ABCC2,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PSMD14,NADD,F2}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Transporter,Hydrolase,Reader,Eraser,"Primary active transporter",Protease,"Methyl-lysine/arginine binding protein","Histone deacetylase","ATP-bind
ing cassette","Serine protease","MBT domain","HDAC class III","ABCC subfamily","Serine protease SE clan","Serine protease S11 family",Transferase,"Metallo protease","Metallo protease MP clan","Serine 
protease PA clan","Metallo protease M67 family","Serine protease S1A subfamily","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Glycerophospholipid turnover","ATP-binding cassette transporter family","3.5.1.- Histone deacetylases (HDACs)","Phosphoinositide-specific phospholi
pase C","ABCC subfamily","Peptidases and proteinases","MP: Metallo (M) Peptidases","PA: Serine (S) Peptidases","M67: PSMD14 peptidase","S1: Chymotrypsin"}

> <pathway_reactome>
{"Programmed Cell Death",Disease,"DNA Repair","Gene expression (Transcription)","Organelle biogenesis and maintenance",Apoptosis,"Infectious disease","DNA Double-Strand Break Repair","RNA Polymerase I
I Transcription","Mitochondrial biogenesis","Disorders of transmembrane transporters","Intrinsic Pathway for Apoptosis","HIV Infection","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathwa
y","Transcriptional activation of mitochondrial biogenesis","Leishmania infection","ABC transporter disorders","Apoptotic factor-mediated response","HIV Life Cycle","Transcriptional Regulation by TP53
","Leishmania parasite growth and survival","Defective ABCC2 causes DJS","Cytochrome c-mediated apoptotic response","Early Phase of HIV Life Cycle","Regulation of TP53 Activity","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Formation of apoptosome","Integration of provirus","Regulation of TP53 Activity through Methylation","FCGR3A-mediated IL10 synthesis","Regulation of the
 apoptosome activity","2-LTR circle formation","Cell Cycle",Mitotic,"Diseases of hemostasis","Regulation of mitotic cell cycle","Defects of contact activation system (CAS) and kallikrein/kinin system 
(KKS)","APC/C-mediated degradation of cell cycle proteins","Defective factor VIII causes hemophilia A","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Defective F8 clea
vage by thrombin","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C 
mediated degradation of Cyclin A"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CEFIXIME,(-)-Cefixim,Oroken,FK-027,"Cefixima (Spanish)",Suprax,UNII-XZ7BG04GJX,FR-17027,CL-284635,"FK 027","FR 17027","Cefixime Anhydrous",XZ7BG04GJX,MLS002222332,Cefixoral,CHEBI:472657,(E)-Cefixime,
CFIX,"Cefixime, 98","Cefixime hydrate",SMR001307271,Unixime,"CL 284,635",Necopen,Denvar,Tricef,"Cefixime (INN)","Cefixime (USAN:USP:INN:BAN:JAN)","BRN 6025058",PubChem13762,"CL 284635",Prestwick3_0004
62,CHEMBL1541,SCHEMBL24945,BSPBio_000564,BPBio1_000622,BDBM84007,cid_5362065,HMS2096M06,HMS2234J21,HMS3713M06,HY-B1381,MFCD00865020,s4596,ZINC12503147,AKOS015854940,AKOS015961135,AC-4350,AT-7061,CCG-2
20462,CS-4820,DB00671,NCGC00179521-01,NCGC00179521-03,AB0073052,AB00513842,50C371,A13697,C06881,D00258,X-2622,"Cefixime, Antibiotic for Culture Media Use Only",SR-01000760706,SR-01000760706-4,BRD-K710
59170-001-02-5,BRD-K71059170-001-08-2,Q27290799,C04,79350-37-1,Cefixima,Cefiximum,Cephoral,Cefspan,"Cefiximum (Latin)",Cefixim,T0932,Prestw-462,Cefixime}

> <pdid>
PD009856

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5362065}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17632

> <plate>
PLATE 004

> <well>
G16

> <supplier_cmpd_name>
Glycerol

> <ctcr_id>
12159

> <supplier_cmpd_id>
T4776

> <smiles>
OCC(O)CO

> <pd_targets>
{LMNA,ALDH1A1,PPARD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor
 subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","The citric acid (TCA) cycle and respiratory electron transport","M Phase","Phase I - Functionalization of compounds","Pyruvate metabolism and 
Citric Acid (TCA) cycle","Mitotic Metaphase and Anaphase","Ethanol oxidation","Pyruvate metabolism","Mitotic Anaphase","Regulation of pyruvate dehydrogenase (PDH) complex","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{glycerol,glycerin,56-81-5,Glycerine,"1,2,3-Propanetriol","PROPANE-1,2,3-TRIOL","Glycyl alcohol",Trihydroxypropane,Glyceritol,Propanetriol,Osmoglyn,"1,2,3-trihydroxypropane",Grocolene,Glysanin,Glyrol,
"Glycerin, synthetic",Polyglycerine,Polyglycerol,Dagralax,Ophthalgan,Vitrosupos,"Glycerin, anhydrous","Synthetic glycerin","Synthetic glycerine",Optim,Moon,Star,"Glycerin mist","Incorporation factor",
"Glycerin (mist)",Glycerinum,"90 Technical glycerine","Glycerine mist","Citifluor AF 2",Glycerolum,Bulbold,Cristal,"Glicerina (DCIT)","Caswell No. 469","Propanetriol (VAN)","Glycerin base","FEMA No. 2
525","Glicerol (INN-Spanish)","Glycerolum (INN-Latin)",25618-55-7,"Clyzerin, wasserfrei","Pricerine 9091","Clyzerin, wasserfrei (German)","Emery 916","CCRIS 2295","HSDB 492","EPA Pesticide Chemical Co
de 063507",UNII-PDC6A3C0OX,"Collyrium Fresh-Eye Drops","Glycerol solution",AI3-00091,"NSC 9230",MFCD00004722,"BRN 0635685",IFP,"Monoctanoin Component D",PDC6A3C0OX,"1,2,3-trihydroxypropanol","Pentriox
ido sulfurico glycerincol",CHEBI:17754,"Glycerin anhydrous",NSC9230,"Glycerol polymer","Glycerol (INN)",NSC-9230,8043-29-6,NCGC00090950-03,Polyglycerin,(2-13C)glycerol,DSSTox_CID_662,rac-Glycerol-1-13
C,DSSTox_RID_75717,DSSTox_GSID_20663,GLYCEROL-2-D1,"Glycerin (JAN)","Glycerol, 99+, extra pure","Unigly G 2","Unigly G 6","Glycerol; Propane-1,2,3-Triol","(1,2,3-13C3)glycerol","Glycerol, 99.6, ACS re
agent",Glicerina,Glicerol,"Glycerol, 99+, pure, synthetic","1,2,3-PROPANETRIOL, HOMOPOLYMER","Glycerol, ACS reagent, >=99.5","Glyceol Opthalgan","Glycerol, 99.5+, for spectroscopy","Glycerin - mist","
Glycerin, natural","Tegin M",CAS-56-81-5,"Glycerol, polymers",GOL,"Mackstat H 66",98292-00-3,"WURCS=2.0/1,1,0/(h2h)/1/","PGL 300","PGL 500","PGL 700","1,2,3-Propane-1,1,2,3,3-d5-triol","Glycerin (USP:
JAN)","HL 80","Glycerol, pure, 83.5-88.5 wt aqueous solution",RG-S,"EINECS 200-289-5","Glycerol, for analysis, 86-88 wt aqueous solution",UNII-F92TF92VBF,alditol,"Glycerin - mist, Respirable",Neutrace
tt,Glyceol,Glyzerin,Oelsuess,"glycerine usp","glycerol group","Artifical tears",UNII-522DM106CR,C3H8O3,D-glycerol,L-glycerol,Tryhydroxypropane,"Organic Glycerin","Organic Glycerine","Glycerin,anhydrou
s","Glycerine (crude)","Polyhydric alcohols","1,3-Propanetriol","Glycerol, ultrapure","Glycerin USP grade","Glycerine 96","Glycerol 85","Glycerin 99.5","Glycerine 96 USP","1,3-Trihydroxypropane","90 T
echnical glycerin","Emery 912",PubChem16092,ACMC-20akt3,"E 422","Glycerin (JP17/USP)","Glycerin 99.5 USP","Glycerol-1,2,3-3H","Glycerine 99.7 USP",bmse000184,bmse000807,bmse000856,CHEMBL692,MolMap_000
024,"EC 200-289-5","EC 607-759-2","Glycerol, >=99.5","Glycerol, biochemical grade","Glycerin Reagent Grade ACS","WLN: Q1YQ1Q",(O)CC(O)CO,F92TF92VBF,"Glycerine (Fragrance Grade)","2-hydroxylpropane-1,3
-diol","Glycerol, LR, >=98","Glycerol, analytical standard","4-01-00-02751 (Beilstein Handbook Reference)","Glycerol, Cell Culture Grade","Glycerin, concentrated (JAN)","Glycerol min 98, anhydrous","C
oncentrated glycerin (JP17)","Glycerol 3 M solution, 3 M","Glycerol, >=99 (GC)","M 314429",GTPL5195,"INS NO.422","QSPL 181",DTXSID9020663,"Glycerol, AR, >=99.5",CHEBI:17522,"Glycerol, >99, FCC, FG","G
lycerol, technical grade, 95","Glycerol, ultrapure, HPLC Grade",INS-422,2w97,"Glycerol, ACS reagent, 99.5","Glycerol, Molecular Biology Grade",522DM106CR,Pharmakon1600-01300020,ZINC895048,"Glycerol, V
etec(TM) reagent grade","Glycerol solution, 86-89 (T)",HY-B1659,"Glycerine 912 (96 CP/USP)",Tox21_111043,Tox21_202077,Tox21_300144,c0066,"Glycerol, BioXtra, >=99 (GC)","Glycerol, ReagentPlus(R), >=99"
,NSC759633,s2766,STL199174,AKOS000120102,CS-6964,DB09462,"Glycerol, USP, 99.0-101.0",MCULE-6349111826,NSC-759633,"GLYCERIN; PROPANE-1,2,3-TRIOL","Glycerolglycerin; Propane-1,2,3-Triol","PZN 7474853","
Glycerol, SAJ first grade, >=98.0",NCGC00090950-01,NCGC00090950-02,NCGC00090950-04,NCGC00090950-05,NCGC00253975-01,NCGC00259626-01,BP-31039,E422,"Glycerol, for molecular biology, >=99","Glycerol, JIS 
special grade, >=99.0","Glycerol, Vetec(TM) reagent grade, 99","Glycerin, meets USP testing specifications",32-EP2269610A2,32-EP2269978A2,32-EP2269985A2,32-EP2269991A2,32-EP2269994A1,32-EP2269996A1,32
-EP2270001A1,32-EP2270002A1,32-EP2270004A1,32-EP2270007A1,32-EP2270008A1,32-EP2270011A1,32-EP2270895A2,32-EP2272510A1,32-EP2272516A2,32-EP2272537A2,32-EP2272822A1,32-EP2272825A2,32-EP2272827A1,32-EP22
72834A1,32-EP2272972A1,32-EP2272973A1,32-EP2275105A1,32-EP2275413A1,32-EP2275414A1,32-EP2275417A2,32-EP2275419A2,32-EP2275420A1,32-EP2277565A2,32-EP2277566A2,32-EP2277567A1,32-EP2277568A2,32-EP2277569
A2,32-EP2277570A2,32-EP2277861A1,32-EP2277865A1,32-EP2277867A2,32-EP2277872A1,32-EP2277898A2,32-EP2278637A1,32-EP2279741A2,32-EP2279750A1,32-EP2280002A1,32-EP2280003A2,32-EP2280005A1,32-EP2280008A2,32
-EP2280010A2,32-EP2280011A1,32-EP2280014A2,32-EP2281563A1,32-EP2281823A2,32-EP2281899A2,32-EP2283811A1,32-EP2283898A1,32-EP2284146A2,32-EP2284147A2,32-EP2284149A1,32-EP2284150A2,32-EP2284151A2,32-EP22
84152A2,32-EP2284153A2,32-EP2284155A2,32-EP2284156A2,32-EP2284157A1,32-EP2284160A1,32-EP2284162A2,32-EP2284163A2,32-EP2284164A2,32-EP2284165A1,32-EP2284178A2,32-EP2284179A2,32-EP2286812A1,32-EP2287140
A2,32-EP2287147A2,32-EP2287148A2,32-EP2287150A2,32-EP2287152A2,32-EP2287156A1,32-EP2287167A1,32-EP2287168A2,32-EP2289510A1,32-EP2289518A1,32-EP2289871A1,32-EP2289879A1,32-EP2289883A1,32-EP2289884A1,32
-EP2289890A1,32-EP2289892A1,32-EP2292227A2,32-EP2292228A1,32-EP2292231A1,32-EP2292234A1,32-EP2292280A1,32-EP2292590A2,32-EP2292593A2,32-EP2292612A2,32-EP2292615A1,32-EP2292617A1,32-EP2292622A1,32-EP22
95053A1,32-EP2295402A2,32-EP2295406A1,32-EP2295409A1,32-EP2295410A1,32-EP2295411A1,32-EP2295417A1,32-EP2295418A1,32-EP2295419A2,32-EP2295424A1,32-EP2295426A1,32-EP2295427A1,32-EP2295429A1,32-EP2295434
A2,32-EP2295437A1,32-EP2295438A1,32-EP2295439A1,32-EP2295550A2,32-EP2298312A1,32-EP2298313A1,32-EP2298415A1,32-EP2298732A1,32-EP2298734A2,32-EP2298746A1,32-EP2298750A1,32-EP2298764A1,32-EP2298765A1,32
-EP2298766A1,32-EP2298770A1,32-EP2298772A1,32-EP2298775A1,32-EP2298828A1,32-EP2301534A1,32-EP2301536A1,32-EP2301538A1,32-EP2301627A1,32-EP2301912A2,32-EP2301913A1,32-EP2301914A1,32-EP2301916A2,32-EP23
01919A1,32-EP2301929A1,32-EP2301931A1,32-EP2301933A1,32-EP2301935A1,32-EP2301937A1,32-EP2301939A1,32-EP2301941A1,32-EP2302015A1,32-EP2305243A1,32-EP2305250A1,32-EP2305633A1,32-EP2305636A1,32-EP2305637
A2,32-EP2305643A1,32-EP2305648A1,32-EP2305651A1,32-EP2305657A2,32-EP2305662A1,32-EP2305668A1,32-EP2305669A1,32-EP2305674A1,32-EP2305677A1,32-EP2305682A1,32-EP2305825A1,32-EP2308812A2,32-EP2308832A1,32
-EP2308838A1,32-EP2308839A1,32-EP2308840A1,32-EP2308847A1,32-EP2308851A1,32-EP2308854A1,32-EP2308855A1,32-EP2308857A1,32-EP2308861A1,32-EP2308863A1,32-EP2308865A1,32-EP2308872A1,32-EP2308873A1,32-EP23
08875A1,32-EP2308879A1,32-EP2308883A1,32-EP2308960A1,32-EP2311451A1,32-EP2311455A1,32-EP2311796A1,32-EP2311797A1,32-EP2311798A1,32-EP2311799A1,32-EP2311806A2,32-EP2311807A1,32-EP2311809A1,32-EP2311824
A1,32-EP2311825A1,32-EP2311827A1,32-EP2311829A1,32-EP2311831A1,32-EP2311836A1,32-EP2311837A1,32-EP2311842A2,32-EP2314295A1,32-EP2314571A2,32-EP2314576A1,32-EP2314577A1,32-EP2314584A1,32-EP2314588A1,32
-EP2314590A1,32-EP2314591A1,32-EP2316450A1,32-EP2316452A1,32-EP2316457A1,32-EP2316458A1,32-EP2316459A1,32-EP2316470A2,32-EP2316825A1,32-EP2316826A1,32-EP2316827A1,32-EP2316828A1,32-EP2316829A1,32-EP23
16831A1,32-EP2316832A1,32-EP2316833A1,32-EP2316834A1,32-EP2316835A1,32-EP2316836A1,32-EP2371802A1,32-EP2373603A1,32-EP2374454A1,32-EP2374792A1,32-EP2377842A1,32-EP2380872A1,599-EP2269996A1,599-EP22701
01A1,599-EP2270505A1,599-EP2272847A1,599-EP2275417A2,599-EP2284162A2,599-EP2284163A2,599-EP2284169A1,599-EP2284170A1,599-EP2284172A1,599-EP2284178A2,599-EP2284179A2,599-EP2287161A1,599-EP2287162A1,599
-EP2289892A1,599-EP2292227A2,599-EP2295410A1,599-EP2295433A2,599-EP2301939A1,599-EP2305660A1,599-EP2305825A1,599-EP2308861A1,599-EP2308867A2,599-EP2308870A2,599-EP2311494A1,599-EP2311815A1,599-EP23118
24A1,599-EP2311835A1,599-EP2311840A1,599-EP2311842A2,599-EP2374783A1,599-EP2377841A1,599-EP2377842A1,599-EP2380568A1,650-EP2269978A2,650-EP2269985A2,650-EP2269991A2,650-EP2272817A1,650-EP2272848A1,650
-EP2272849A1,650-EP2274983A1,650-EP2275102A1,650-EP2275417A2,650-EP2275469A1,650-EP2277848A1,650-EP2277861A1,650-EP2277877A1,650-EP2277879A1,650-EP2277880A1,650-EP2277881A1,650-EP2280002A1,650-EP22841
50A2,650-EP2284151A2,650-EP2284152A2,650-EP2284153A2,650-EP2284155A2,650-EP2284156A2,650-EP2284162A2,650-EP2284163A2,650-EP2284164A2,650-EP2284166A1,650-EP2284169A1,650-EP2287140A2,650-EP2287148A2,650
-EP2287150A2,650-EP2287152A2,650-EP2287155A1,650-EP2287158A1,650-EP2287160A1,650-EP2287161A1,650-EP2287162A1,650-EP2287165A2,650-EP2287166A2,650-EP2287167A1,650-EP2287940A1,650-EP2289868A1,650-EP22898
71A1,650-EP2289965A1,650-EP2292227A2,650-EP2292233A2,650-EP2292590A2,650-EP2292593A2,650-EP2292597A1,650-EP2292610A1,650-EP2292611A1,650-EP2292620A2,650-EP2292630A1,650-EP2295055A2,650-EP2295414A1,650
-EP2295415A1,650-EP2295416A2,650-EP2295419A2,650-EP2295422A2,650-EP2295426A1,650-EP2295427A1,650-EP2295433A2,650-EP2295438A1,650-EP2298305A1,650-EP2298731A1,650-EP2298732A1,650-EP2298735A1,650-EP22987
48A2,650-EP2298762A2,650-EP2298767A1,650-EP2298769A1,650-EP2298770A1,650-EP2301534A1,650-EP2301536A1,650-EP2301538A1,650-EP2301540A1,650-EP2301912A2,650-EP2301913A1,650-EP2301914A1,650-EP2301916A2,650
-EP2301938A1,650-EP2301983A1,650-EP2305033A1,650-EP2305243A1,650-EP2305625A1,650-EP2305637A2,650-EP2305654A1,650-EP2305668A1,650-EP2305673A1,650-EP2308510A1,650-EP2308562A2,650-EP2308832A1,650-EP23088
38A1,650-EP2308857A1,650-EP2308861A1,650-EP2308862A1,650-EP2308863A1,650-EP2308866A1,650-EP2308878A2,650-EP2308926A1,650-EP2309564A1,650-EP2311451A1,650-EP2311453A1,650-EP2311455A1,650-EP2311464A1,650
-EP2311796A1,650-EP2311797A1,650-EP2311798A1,650-EP2311799A1,650-EP2311806A2,650-EP2311814A1,650-EP2311821A1,650-EP2311823A1,650-EP2311832A1,650-EP2311833A1,650-EP2311834A1,650-EP2311840A1,650-EP23118
42A2,650-EP2314295A1,650-EP2314575A1,650-EP2314580A1,650-EP2314582A1,650-EP2314584A1,650-EP2314587A1,650-EP2316450A1,650-EP2316452A1,650-EP2316470A2,650-EP2316832A1,650-EP2316833A1,650-EP2371809A1,650
-EP2371811A2,650-EP2372017A1,650-EP2374787A1,650-EP2374790A1,650-EP2374895A1,650-EP2377848A1,650-EP2380568A1,E-422,FT-0626742,FT-0669018,FT-0697060,G0316,"Glycerol, ultrapure, Spectrophotometric Grade
","Glycerol, ReagentPlus(R), >=99.0 (GC)","Glycerol, spectrophotometric grade, >=99.5",3114-EP2284146A2,3114-EP2284147A2,3114-EP2295399A2,C00116,D00028,81753-EP2275417A2,81753-EP2284162A2,81753-EP2284
163A2,81753-EP2305687A1,A831186,"Glycerol solution, puriss. p.a., 86-89 (T)","Glycerol, tested according to Ph.Eur., anhydrous",Q132501,BRD-K73866522-001-02-6,"Glycerol-Gelatine, for mounting (histoch
emical slides)",F0001-1470,8DFDFCD7-1ED2-4373-845E-054F5AD00089,"UNII-VFU0OU98LO component PEDCQBHIVMGVHV-UHFFFAOYSA-N","Glycerin, United States Pharmacopeia (USP) Reference Standard","Glycerin, Pharm
aceutical Secondary Standard; Certified Reference Material","Glycerol, 99.5, for molecular biology, DNAse, RNAse and Protease free","Glycerol, BioUltra, for molecular biology, anhydrous, >=99.5 (GC)",
"Glycerol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.0-101.0","Glycerol, puriss. p.a., ACS reagent, anhydrous, dist., >=99.5 (GC)",152558-61-7,30748-15-3,T4776,Glycerol}

> <pdid>
PD006499

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12  2  1  0
 12  6  1  0
  5 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17633

> <plate>
PLATE 004

> <well>
G17

> <supplier_cmpd_name>
Artemisinic acid

> <ctcr_id>
16024

> <supplier_cmpd_id>
T4S1452

> <smiles>
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Qing Hao acid","Artemisinic acid","Arteannuic acid",HY-N1984,"Artemisic acid","Artemisic acid"}

> <pdid>
PD085469

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17634

> <plate>
PLATE 004

> <well>
G18

> <supplier_cmpd_name>
glutamic acid

> <ctcr_id>
11352

> <supplier_cmpd_id>
T2A2497

> <smiles>
C(CC(=O)O)C(C(=O)O)N

> <pd_targets>
{FFP,CYP3A4,GRIN1,MURI,GRM5,GRM2,GRM6,GRIK2,GRIK1,GRIK3,GRM1,GRM3,GRM4,GRIK4,GRIK5,GRIA2,GRM8,GRIA4,PKM,LEF,CYP1A2,GRIA1,CHRM1,TGR,NFO,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,GRIA3,GSR,ADORA3,SLC1A2
,SLC1A1,GRM7,SLC1A6,SLC1A3,GCLC,GLUD2,GIG18,GPT2,KDM4A,KDM4C,KDM2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Transferase,"Cytochrome P450","Ligand-gated ion channel",Isomerase,"Family C G protein-coupled receptor",Protease,"Family A G protein-coupled receptor","Cytoc
hrome P450 family 3","Ionotropic glutamate receptor","Small molecule receptor (family C GPCR)","Metallo protease","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 
family 3A","NMDA receptor","Neurotransmitter receptor (family C GPCR)","Kainate receptor","AMPA receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 
3A4","Metabotropic glutamate receptor","Metallo protease M34 family","Cytochrome P450 1A1","Acetylcholine receptor",Transporter,Hydrolase,Oxidoreductase,"Electrochemical transporter",Ligase,"SLC super
family of solute carriers","Nucleotide-like receptor (family A GPCR)","SLC01 family of amino acid transporters","Adenosine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-
containing"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Ligand-gated ion channels","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","CYP3 family","Ionotropic glutamate receptors","Metabotropic g
lutamate receptors","CYP1 family","Acetylcholine receptors (muscarinic)",Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Adenosine receptors","SLC1 family of amino acid tr
ansporters","Glutamate transporter subfamily","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of carbohydrates","I
nfectious disease","Biological oxidations","Post-translational protein modification","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal tra
nsmission","GPCR downstream signalling","Glucose metabolism","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Asparagine N-linked glycosylation","GPCR ligand bindin
g","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling events","G alpha (i) signalling events","Activation of kainate receptors upon gluta
mate binding","Glutamate binding","activation of AMPA receptors and synaptic plasticity",Glycolysis,"Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Transport to
 the Golgi and subsequent modification","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Post NMDA receptor activation events","Ionotropic activity of kainate receptors","Trafficking
 of AMPA receptors",Xenobiotics,"ER to Golgi Anterograde Transport","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Activation of Ca-permeable Kainate Receptor","Long-term potentiation","Trafficking of GluR2-containing AMPA receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by C
YP1A2","Cargo concentration in the ER","Muscarinic acetylcholine receptors","Ras activation upon Ca2+ influx through NMDA receptor","Gene expression (Transcription)","RNA Polymerase II Transcription",
"Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Neurotransmitter release cycle","SLC transporter disorders","Phase II - Conjugati
on of compounds","Glutamate and glutamine metabolism","Alanine metabolism","Transcriptional Regulation by TP53","Glutamate Neurotransmitter Release Cycle","Defective SLC1A1 is implicated in schizophre
nia 18 (SCZD18) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","Glutathione conjugation","TP53 Regulates Metabolic Genes","Nucleotide-like (purinergic) recep
tors","Glutathione synthesis and recycling","Adenosine P1 receptors","DNA Repair","Chromatin organization","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Chromatin modifying enzymes","DN
A Double Strand Break Response","RHO GTPase Effectors","HDMs demethylate histones","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","RHO GTPa
ses activate PKNs","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3"}

> <broad_targets>
{AADAT,AASS,ABAT,ALDH18A1,ASNS,BCAT1,BCAT2,CCBL2,DNPEP,EARS2,ENPEP,EPRS,FOLH1,FPGS,FTCD,GAD1,GAD2,GATB,GCLC,GCLM,GGCX,GLS,GLS2,GLUD1,GLUD2,GLUL,GMPS,GOT1,GOT2,GPT,GPT2,GRIA1,GRIA2,GRIA3,GRIA4,GRID1,GR
ID2,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,GRM1,GRM2,GRM3,GRM4,GRM6,GRM7,GRM8,LGSN,NADSYN1,NAGS,OPLAH,PFAS,PGCP,PSAT1,SLC1A1,SLC1A2,SLC1A3,SLC1A6,SLC1A7,SLC25A18
,SLC25A22,SLC7A11,TAT}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"DL-Glutamic acid","DLGlutamic acid",617-65-2,617652,"2-aminopentanedioic acid","2aminopentanedioic acid","GLUTAMIC ACID","Glutamic acid, DL-","Glutamic acid, DL","Glutamic acid DL-form","Glutamic ac
id DLform",H-DL-Glu-OH,HDLGluOH,DL-Glu,DLGlu,"NSC 9967",Glutaminsaeure,H-DL-Glu-OH.H2O,HDLGluOH.H2O,glutamate,MFCD00063113,Glutaminol,"poly(glutamic acid)",2-Ami,2Ami,T2A2497,"glutamic acid"}

> <pdid>
PD007903

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{611}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 11 15  1  0
 10 16  1  0
 16 17  2  3
 17  7  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23  4  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 21 28  1  0
 20 29  1  0
 16 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17635

> <plate>
PLATE 004

> <well>
G19

> <supplier_cmpd_name>
Sancycline

> <ctcr_id>
5146

> <supplier_cmpd_id>
T3052

> <smiles>
CN(C)C1C2CC3CC4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{808-26-4,Norcycline,Bonomycin,UNII-ODN00F2SJG,"Sancycline free base",ODN00F2SJG,"GS 2147","808-26-4 (free base)",Sancyclinum,Sanciclina,NSC51812,"Sancycline (USAN:INN)","Sancyclinum (INN-Latin)","San
ciclina (INN-Spanish)","NSC 51812 (as hydrochloride)","Bonomycin (TN)","Sancycline (USAN/INN)",DSSTox_CID_31625,DSSTox_RID_97509,DSSTox_GSID_57836,SCHEMBL112644,SCHEMBL1649653,CHEMBL2009312,DTXSID5057
836,EX-A210,CHEBI:135671,Tox21_113907,s5859,ZINC22066481,AKOS022186417,ZINC103941901,CS-5602,GS-2147,Bonomycin;6-Demethyl-6-deoxytetracycline,NCGC00262909-01,CAS-808-26-4,HY-17466,NCI60_004256,D05796,
808S264,Q27285586,"NSC 51812",Sancycline}

> <pdid>
PD056408

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54688686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.4992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17636

> <plate>
PLATE 004

> <well>
G20

> <supplier_cmpd_name>
Creatine

> <ctcr_id>
12162

> <supplier_cmpd_id>
T4883

> <smiles>
CN(CC(O)=O)C(N)=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CKB,CKM,CKMT1A,CKMT2,GAMT,SLC6A8}

> <broad_moa>
{}

> <synonyms>
{creatine,57-00-1,57001,Creatin,Kreatin,N-amidinosarcosine,Namidinosarcosine,Krebiozon,"2-(1-Methylguanidino)acetic acid","2(1Methylguanidino)acetic acid",N-methyl-N-guanylglycine,NmethylNguanylglycin
e,methylglycocyamine,"Glycine, N-(aminoiminomethyl)-N-methyl-","Glycine, N(aminoiminomethyl)Nmethyl","Creatine anhydrous","Creatine, hydrate",(alpha-Methylguanido),(alphaMethylguanido),T4883,Creatine}

> <pdid>
PD010201

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{586}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 54  0  0  1  0            999 V2000
   -2.4289    1.3069    0.0000 C   0  0
   -1.2813    2.2727    0.0000 C   0  0
    0.1200    1.7661    0.0000 C   0  0  1  0  0  0
    0.8286   -0.0881    0.0000 O   0  0
    2.3067    0.1720    0.0000 C   0  0
    2.8197    1.5816    0.0000 O   0  0
    3.2718   -0.9774    0.0000 C   0  0  1  0  0  0
    2.7587   -2.3869    0.0000 C   0  0
    4.7499   -0.7172    0.0000 C   0  0
    5.7170    0.4305    0.0000 O   0  0
    7.1946    0.1678    0.0000 C   0  0
    7.7126    1.5755    0.0000 C   0  0
    9.1907    1.8309    0.0000 C   0  0  1  0  0  0
   10.6746    2.0500    0.0000 C   0  0
    8.2153    2.9446    0.0000 O   0  0
    8.6627    4.3763    0.0000 C   0  0
   10.1509    0.6785    0.0000 C   0  0
   11.6290    0.9339    0.0000 O   0  0
    9.6330   -0.7293    0.0000 C   0  0
   10.5932   -1.8817    0.0000 C   0  0
    8.1549   -0.9846    0.0000 O   0  0
    5.7150   -1.8666    0.0000 C   0  0
    5.2019   -3.2762    0.0000 C   0  0
    7.1931   -1.6065    0.0000 C   0  0
    8.1554   -2.7582    0.0000 O   0  0
    7.6401   -4.1677    0.0000 C   0  0
    6.1619   -4.4232    0.0000 O   0  0
    5.6440   -5.8309    0.0000 C   0  0
    4.1659   -6.0863    0.0000 C   0  0
    6.6042   -6.9833    0.0000 C   0  0
    8.0823   -6.7280    0.0000 C   0  0
    8.6002   -5.3202    0.0000 C   0  0
   10.0783   -5.0649    0.0000 O   0  0
    9.0407   -7.8830    0.0000 N   0  0
    8.5208   -9.2900    0.0000 C   0  0
   10.5192   -7.6302    0.0000 C   0  0
    7.7061   -0.1969    0.0000 C   0  0  2  0  0  0
    8.1855    1.2244    0.0000 C   0  0
    8.6432   -1.3682    0.0000 O   0  0
    6.7410    0.9525    0.0000 C   0  0
    7.2541    2.3620    0.0000 C   0  0  1  0  0  0
    8.7312    2.6227    0.0000 C   0  0
    6.2890    3.5114    0.0000 C   0  0
    4.8109    3.2512    0.0000 N   0  0
    4.2978    1.8417    0.0000 C   0  0
    3.8458    4.4006    0.0000 C   0  0  2  0  0  0
    4.3588    5.8102    0.0000 C   0  0
    2.3677    4.1405    0.0000 C   0  0
    1.4037    5.2897    0.0000 O   0  0
    1.8546    2.7310    0.0000 C   0  0  1  0  0  0
    1.5257    1.2675    0.0000 C   0  0
    3.2478    3.2868    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50  3  1  0
 50 51  1  1
 50 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17637

> <plate>
PLATE 004

> <well>
G21

> <supplier_cmpd_name>
Azithromycin

> <ctcr_id>
7676

> <supplier_cmpd_id>
T6401

> <smiles>
CC[C@H]1OC(=O)[C@@H](C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)C(O)[C@]1(C)O

> <pd_targets>
{LMNA,MLNR,CYP3A4,TSHR,PADI4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Short peptide receptor (famil
y A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Motilin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","3.5.3.15 Peptidyl arginine deiminases (PADI)","Motilin receptor","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,"Chromatin organization",Mitotic,"Signaling by GPCR","Metabolism of lipids","Infectious disease","Chromatin modifying enzymes","M Phase","GPCR li
gand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SP
Ms","Leishmania parasite growth and survival","Mitotic Anaphase","Peptide ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{azithromycin,Zithromax,83905-01-5,83905015,Sumamed,Zitromax,Zmax,Azithromycine,Azithromycinum,Hemomycin,Azasite,Azenil,"Azithromycine (French)","Azithromycinum (Latin)","AZITHROMYCIN DIHYDRATE",CP-62
993,CP62993,Azitromax,Misultina,Tromix,"CP 62993",C38H72N2O1,S1835,"Azithromycin (Zithromax)"}

> <pdid>
PD000892

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{447043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3548   -4.5250    0.0000 O   0  0
    8.6359   -5.3068    0.0000 P   0  0
    8.5989   -6.8064    0.0000 O   0  0
    9.9540   -4.5892    0.0000 O   0  0
   11.2351   -5.3710    0.0000 P   0  0
   12.5524   -4.6537    0.0000 O   0  0
   12.5151   -6.1530    0.0000 O   0  0
   11.1981   -6.8705    0.0000 O   0  0
    7.3188   -6.0248    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17638

> <plate>
PLATE 004

> <well>
G22

> <supplier_cmpd_name>
ADP

> <ctcr_id>
12163

> <supplier_cmpd_id>
T1723

> <smiles>
n1(c2c(nc1)c(ncn2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)O)O

> <pd_targets>
{P2RY1,P2RY2,P2RY12,P2RX1,P2RX3,HSP90B1,P2RY4,AK2,P2RY11,P2RX4,TRPM4,MAPKAPK2,LMNA,HSPA8,P2RX5,HSPA1A,P2RX2,P2RY13,GPR17,P2RX6,TRAP1,JAK2,MAP3K7,KCNT2,P2RX7,RYR2,RYR3,KCNJ8,KCNJ11,ITPR1,RYR1,ABL2,ABL1
,CFTR,IMPA1,P2RY6,FFP,HSP90AA1,HSP90AB1,HSPA5,CCK,WALK,NT5E}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Other membrane protein",Enzyme,"Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Transferase,"Volta
ge-gated ion channel",Kinase,"Other ion channel","Small molecule receptor (family A GPCR)","P2X receptor","Transient receptor potential channel","Protein Kinase","Ryanodine receptor","Potassium channe
ls","IP3 receptor","Chloride channel","Nucleotide-like receptor (family A GPCR)","CAMK protein kinase group","Lipid-like ligand receptor (family A GPCR)","TK protein kinase group","TKL protein kinase 
group","Inwardly rectifying potassium channel","Cystic fibrosis transmembrane conductance regulator","Purine receptor","CAMK protein kinase MAPKAPK family","Leukotriene receptor","Tyrosine protein kin
ase JakA family","TKL protein kinase MLK family","Tyrosine protein kinase Abl family","CAMK protein kinase MAPKAPK subfamily","TKL protein kinase TAK1 subfamily","Unclassified protein","Secreted prote
in",Hydrolase,Phosphatase}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","Heat shock proteins","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Catalytic
 receptors","Other ion channels","P2Y receptors","P2X receptors","Transient Receptor Potential channels","CAMK: Calcium/calmodulin-dependent protein kinases","Orphan and other 7TM receptors","Receptor
 kinases","Potassium channels","Ryanodine receptors","IP<sub>3</sub> receptors","Chloride channels","MAPK-Activated Protein Kinase (MAPKAPK) family","Class A Orphans","TK: Tyrosine kinase","TKL: Tyros
ine kinase-like","Calcium- and sodium-activated potassium channels","Inwardly rectifying potassium channels",CFTR,"MAPKAPK subfamily","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK
) family","Janus kinase (JakA) family","TAK1 subfamily","Abl family","Inositol phosphate turnover","Adenosine turnover","Inositol monophosphatase"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Immune System",Metabolism,Disease,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Muscle contraction","Neuronal System","Develo
pmental Biology",Autophagy,"Signaling by GPCR","Platelet homeostasis","Cytokine Signaling in Immune system","Metabolism of nucleotides","Infectious disease","Ion channel transport","Innate Immune Syst
em",Mitotic,"Cellular responses to stress","The citric acid (TCA) cycle and respiratory electron transport","Cardiac conduction","Potassium Channels","Disorders of transmembrane transporters","Nervous
 system development",Macroautophagy,"GPCR ligand binding","Platelet calcium homeostasis","Signaling by Interleukins","Interconversion of nucleotide di- and triphosphates","Leishmania infection","Stimu
li-sensing channels","Toll-like Receptor Cascades","M Phase","Cellular response to heat stress","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoup
ling proteins.","Mitotic G1 phase and G1/S transition","Ion homeostasis","Inwardly rectifying K+ channels","ABC transporter disorders","GPCR downstream signalling","Axon guidance","Selective autophagy
","Class A/1 (Rhodopsin-like receptors)","Elevation of cytosolic Ca2+ levels","Interleukin-4 and Interleukin-13 signaling","Leishmania parasite growth and survival","Cell recruitment (pro-inflammatory
 response)","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","HSF1-dependent transactivation","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","ATP sensitive Potas
sium channels","Defective ABCC8 can cause hypo- and hyper-glycemias","G alpha (i) signalling events","Signaling by ROBO receptors","Parasite infection",Aggrephagy,"Nucleotide-like (purinergic) recepto
rs","Anti-inflammatory response favouring Leishmania parasite infection","Purinergic signaling in leishmaniasis infection","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Attenuation 
phase","Eicosanoid ligand-binding receptors","Cyclin D associated events in G1","MyD88-independent TLR4 cascade","Opioid Signalling","Role of ABL in ROBO-SLIT signaling","Leishmania phagocytosis","P2Y
 receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Leukotriene receptors","TRIF(TICAM1)-mediated TLR4 signaling","G-prote
in mediated events","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","TRAF6-mediated induction of TAK1 complex wi
thin TLR4 complex","PLC beta mediated events","CREB phosphorylation","Inositol phosphate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Mitotic G2-G2/M phases","G2/M Transition","Regulati
on of HSF1-mediated heat shock response","The role of GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Peptide ligand-binding receptors","Loss of proteins required for interphas
e microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{ABCA1,ABCB1,ABCB11,ABCC2,ABCC8,ABCC9,ABCG1,ABL1,ABL2,ACSL1,ACSS1,ACSS2,ACVR1,ACVR1B,ACVRL1,ADCY1,ADRBK1,ADRBK2,AFG3L2,AKT1,ALK,AMHR2,APAF1,ARAF,ASNA1,ASNS,ASS1,CDK15,GPR17,ITPR1,NAE1,NT5C2,P2RY1,P2RY
11,P2RY13,P2RY2,P2RY4,PRKAA1,RYR1,RYR2,RYR3,SLC25A4,TNK2,TRPM4,TRPM7}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{"Adenosine 5'-diphosphate","Adenosine 5'diphosphate","Adenosine diphosphate",58-64-0,58640,"Adenosine 5'-(trihydrogen diphosphate)","Adenosine 5'(trihydrogen diphosphate)",ADP,adenosine-5'-diphosphat
e,adenosine5'diphosphate,"adenosine pyrophosphate","5'-Adenylphosphoric acid","5'Adenylphosphoric acid","adenosine 5'-pyrophosphate","adenosine 5'pyrophosphate","ADP (nucleotide)",5'-Adp,5'Adp,Adenosi
ndiphos,T1723}

> <pdid>
PD119336

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6022}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    6.3982   -1.1283    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17639

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
Octopamine hydrochloride

> <ctcr_id>
3377

> <supplier_cmpd_id>
T0469

> <smiles>
Cl.NCC(O)c1ccc(O)cc1

> <pd_targets>
{TAAR1,KDM4E,ALOX15,APEX1,ALD,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Ion channel","Family A G protein-coupled receptor",Eraser,Oxidoreductase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Lysin
e demethylase","5HT3 receptor","Monoamine receptor","Jumonji domain-containing","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Ligand-gated ion channels","Trace amine receptor","1.14.11.- Histone demethylases",
Lipoxygenases,"5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Neuronal System","Infectious disease","Metabolism of lipids","Base Excision Repair","Transmission across Chemical Synapses","Leishmania infection","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs
","PCNA-Dependent Long Patch Base Excision Repair","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{F10,TAAR1}

> <broad_moa>
{"trace amine associated receptor agonist"}

> <synonyms>
{"-)-OCTOPAMINE HYDROCHLORID",")OCTOPAMINE HYDROCHLORID",SCHEMBL9125963,770-05-8,770058,"Octopamine hydrochloride","dl-Octopamine hydrochloride","dlOctopamine hydrochloride","Octopamine HCL","4-(2-ami
no-1-hydroxyethyl)phenol hydrochloride","4(2amino1hydroxyethyl)phenol hydrochloride","(+,-)-Octopamine HCl","(+,)Octopamine HCl","(+/-)-Octopamine hydrochloride","(+/)Octopamine hydrochloride",Epireno
r,Norfen,Oc,T0469,1500639,Prestw-949,"OCTOPAMINE HYDROCHLORIDE","(+,-)-Octopamine hydrochloride"}

> <pdid>
PD013281

> <targets>
{}

> <classes>
{"adrenergic agonist"}

> <pubchem_cids>
{657354,102484,20592}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 49  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   10.2990    7.1454    0.0000 O   0  0
   10.2990    5.6454    0.0000 C   0  0  1  0  0  0
    8.9990    4.8954    0.0000 C   0  0
    7.6990    5.6454    0.0000 C   0  0
    6.3997    4.8958    0.0000 O   0  0
    7.6990    7.1454    0.0000 O   0  0
   11.5990    4.8954    0.0000 C   0  0
   12.8983    5.6450    0.0000 O   0  0
   11.5990    3.3954    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 39 44  1  0
 44 45  2  0
 44 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17640

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
XL184

> <ctcr_id>
7593

> <supplier_cmpd_id>
T1797

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC.O[C@@H](CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cabozantinib Smalate","Cabozantinib S malate",1140909-48-3,1140909483,"1140909 48 3","Cabozantinib malate","cabozantinib (S)-malate","cabozantinib (S)malate","cabozantinib (S) malate","Cabozantinib 
(S-malate)","Cabozantinib (Smalate)","Cabozantinib (S malate)",Cabometyx,"Cabozantinib malate (XL184)",UNII-DR7ST46X58,UNIIDR7ST46X58,"UNII DR7ST46X58","Cabozantinib L-Malate Salt","Cabozantinib LMala
te Salt","Cabozantinib L Malate Salt","Cabozantinib s-malate (USAN)","Cabozantinib smalate (USAN)","Cabozantinib s malate (USAN)",DR7ST46X58,BMS907351,C,T1797,S4001,XL184}

> <pdid>

> <targets>
{Axl,VEGFR}

> <classes>
{}

> <pubchem_cids>
{25102846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   14.0990   -1.8728    0.0000 H   0  3
   11.5990   -1.8728    0.0000 Cl  0  5
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    5.1998   -2.9940    0.0000 C   0  0
    3.9003   -3.7449    0.0000 C   0  0
    3.8999   -5.2449    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
 21 16  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17641

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Ropinirole hydrochloride

> <ctcr_id>
652

> <supplier_cmpd_id>
T2592

> <smiles>
[H+].[Cl-].CCCN(CCC)CCc1cccc2NC(=O)Cc12

> <pd_targets>
{LMNA,CYP2D6,ADRA2C,DRD3,CHRM1,ADRA2A,DRD2,DRD5,HTR1A,MAPK1,HTR1D,HRH1,DRD4,HTR7,CYP3A4,HTR2B,ADRA2B,DRD1,KDM4E,APEX1,BLM,HTR2A,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Kinase,Eraser,"Cytochrome P450 family 2","Small molecule receptor (fa
mily A GPCR)","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-
containing","Cytochrome P450 2D6","Adrenergic receptor","Dopamine receptor","Acetylcholine receptor","Serotonin receptor","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 3A4","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP2 family: drug metabolising subset",Adrenoceptors,"Dopamine receptors","Acet
ylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP3 family","1.14.11.- Histone demethylases","Mitogen-activate
d protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction",Disease,"Immune System","DNA Repair",Mitotic,"Biological oxidations","Signaling by GPCR","Infectious disease","Innate Immune System","Metabolism of lipid
s","Base Excision Repair","DNA Double-Strand Break Repair","M Phase","Phase I - Functionalization of compounds","GPCR ligand binding","Leishmania infection","Toll-like Receptor Cascades","Biosynthesis
 of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Class
 A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide 
patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response fav
ouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HR
R)","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions",Adrenoceptors,"Dopamine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","MAP kinase activation","Histamine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets
/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{"4-(2-(Dipropylamino)ethyl)-2-indolinone monohydrochloride","4(2(Dipropylamino)ethyl)2indolinone monohydrochloride",AKOS026750552,"Ropinirole hydrochloride",91374-20-8,91374208,"Ropinirole HCl",ReQui
p,"4-(2-(Dipropylamino)ethyl)indolin-2-one hydrochloride","4(2(Dipropylamino)ethyl)indolin2one hydrochloride","ReQuip XL","SKF 101468 hydrochloride",Ropini,Prestw-1158}

> <pdid>
PD010133

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66766793,68727}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.7907    1.5158    0.0000 N   0  0
   -9.0920    0.7680    0.0000 C   0  0
   -9.0945   -0.7320    0.0000 O   0  0
  -10.3907    1.5202    0.0000 C   0  0
  -10.3856    3.0203    0.0000 C   0  0
  -11.6821    3.7747    0.0000 N   0  0
  -12.9837    3.0292    0.0000 C   0  0
  -12.9888    1.5292    0.0000 C   0  0
  -11.6923    0.7747    0.0000 C   0  0
  -11.6975   -0.7253    0.0000 O   0  0
  -14.2910    0.7832    0.0000 C   0  0
  -15.5888    1.5356    0.0000 C   0  0
  -16.8892    0.7880    0.0000 C   0  0
  -16.8920   -0.7120    0.0000 C   0  0
  -18.1924   -1.4596    0.0000 F   0  0
  -15.5943   -1.4644    0.0000 C   0  0
  -14.2939   -0.7168    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 11 29  1  0
 29 30  2  0
 30  8  1  0
 30 31  1  0
  6 32  2  0
 32  2  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17642

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
BMS794833

> <ctcr_id>
6040

> <supplier_cmpd_id>
T2419

> <smiles>
Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl

> <pd_targets>
{KDR,MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF
 (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by VEGF","Axon guidance","VEGFA-VEGFR2 Pathway","Semaphorin interactions
","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{MS79483,BMS-794833,BMS794833,1174046-72-0,1174046720,"BMS 794833",CHEMBL2143592,metatinib,cc-603,cc603,MLS006010952,C23H15ClF2N4O3,SCHEMBL700499,SCHEMBL13770016,DTXSID30657662,EX-A550,EXA550,BCPP0003
23,HMS3655B10,BDBM50146164,MFCD18206786,ZINC43206812,AKOS026750476,BCP9000437,T2419,S2201}

> <pdid>
PD010829

> <targets>
{VEGFR-PDGFR,VEGFR,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{44155856}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17643

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Phenothiazine

> <ctcr_id>
1922

> <supplier_cmpd_id>
T0776

> <smiles>
N1c2ccccc2Sc3ccccc13

> <pd_targets>
{RORC,BCHE,ACHE,ALOX12,SNCA,NOX1,MAPT,CNR1,ALOX15,LEF,POLB,KMT2A,MEN1,CYP3A4,GAA,PTGS1,PTGS2,CYP1A2,SLC6A3,ADORA3,HTR2C,ALOX5,SLC6A2,MAOA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Membrane receptor","Epigenetic regulator",Transporter,"Nuclear receptor",Hydrolase,Isomerase,"Family A G protein-couple
d receptor",Oxidoreductase,Protease,Reader,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease",Bromodoma
in,"Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Metallo prote
ase MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone recep
tor subfamily 1 group F member 3","Cannabinoid receptor","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Adenosine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Acetylcholine turnover","Eicosanoid turnover","NADPH oxidases","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","SLC 
superfamily of solute carriers","Catecholamine turnover","1F. Retinoic acid-related orphans",Lipoxygenases,"Cannabinoid receptors","CYP3 family",Cyclooxygenase,"CYP1 family","SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","5-Hydroxytryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins",Disease,"Neuronal System","Signal Transduction","DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","Amyloid fi
ber formation","Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Base Excision Repair","Diseases of metabolism","Biological oxidations","Disorders of transmembrane tran
sporters","Generic Transcription Pathway","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Neurotransmitter receptors and postsynaptic sign
al transmission","GPCR downstream signalling","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Fatty acid metabolism","Phase I - 
Functionalization of compounds","SLC transporter disorders","GPCR ligand binding","Transcriptional regulation by RUNX3","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Killing m
echanisms","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch repl
acement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dysto
nia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","RUNX3 Regulates Immune Response and Cell Migration","Syn
thesis of PC","Biosynthesis of DPAn-3 SPMs","WNT5:FZD7-mediated leishmania damping","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","
Glycogen storage disease type II (GAA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Biogenic amines 
are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Serotonin receptors","Biosynthesis of DPAn-3-derived 13-series resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{10H-Phenothiazine,10HPhenothiazine,92-84-2,92842,Thiodiphenylamine,"Dibenzo-1,4-thiazine","Dibenzo1,4thiazine",Feeno,Dibenzothiazine,Nemazine,Phenosan,Phenthiazine,Penthazine,Souframine,Agrazine,Anti
verm,Contaverm,Fenoverm,Fentiazin,Helmetina,Lethelmin,Nemazene,Nexarbol,P,T0776,SAM001246855,Phenothiazine,CPD000059045}

> <pdid>
PD000166

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{7108}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.3020    0.0267    0.0000 C   0  0
    8.8020    0.0216    0.0000 C   0  0
    7.9161    1.2320    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.9245   -1.1950    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
    8.3768    2.6577    0.0000 C   0  0
    7.3710    3.7705    0.0000 O   0  0
    9.8442    2.9730    0.0000 N   0  0
   10.3054    4.4003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17644

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
Fruquintinib

> <ctcr_id>
11314

> <supplier_cmpd_id>
T2656

> <smiles>
Cc1c(c2c(o1)cc(cc2)Oc1ncnc2cc(c(cc12)OC)OC)C(=O)NC

> <pd_targets>
{KDR,FLT4,FLT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR
 leading to receptor dimerization"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Fruquintinib,1194506-26-7,1194506267,HMPL-013,HMPL013,Fruquintinib(HMPL-013),Fruquintinib(HMPL013),UNII-49DXG3M5ZW,UNII49DXG3M5ZW,49DXG3M5ZW,"6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzof
uran-3-carboxamide","6(6,7dimethoxyquinazolin4yl)oxyN,2dimethyl1benzofuran3carboxamide","6-((6,7-dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide","6((6,7dimethoxyquinazolin4yl)oxy)N
,2dimethylbenzofuran3carboxamide",6,T2656}

> <pdid>
PD052672

> <targets>
{VEGFRs,VEGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44480399}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2446   -9.8362    0.0000 P   0  0
    5.1305   -8.6258    0.0000 O   0  0
    3.3587  -11.0477    0.0000 O   0  0
    3.9642  -12.4210    0.0000 C   0  0
    3.0783  -13.6326    0.0000 C   0  0
    3.6838  -15.0058    0.0000 N   0  3
    2.7984  -16.2167    0.0000 C   0  0
    5.1750  -15.1676    0.0000 C   0  0
    4.2895  -16.3781    0.0000 C   0  0
    5.7358   -9.9980    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  5
    8.9458   -7.4392    0.0000 Na  0  3
  1  2  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 30  1  0
 18 31  1  0
M  CHG  4  26   1  30  -1  31  -1  32   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17645

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
Citicoline

> <ctcr_id>
11027

> <supplier_cmpd_id>
T0136

> <smiles>
[C@@H]1(n2c(=O)nc(cc2)N)O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CITICOLINE SODIUM",33818-15-4,33818154,"IP 302 sodium","Citicoline sodium salt",CDP-choline,CDPcholine,UNII-7XQ5AKD9YD,UNII7XQ5AKD9YD,citicoline,7XQ5AKD9YD,"Citicoline sodium (USAN)",MLS000028567,MF
CD00150508,CDP-cholin,CDPcholin,SMR000058983,DSSTox_CID_25760,DSSToxCID25760,DSSTox-CID-25760,"DSSTox CID 25760",DSSTox_RID_81103,DSSToxRID81103,DSSTox-RID-81103,"DSSTox RID 81103",DS,T1208,"Citicolin
e sodium"}

> <pdid>

> <targets>
{phosphatidylcholine}

> <classes>
{Others}

> <pubchem_cids>
{36605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 S   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.5516    0.8882    0.0000 N   0  0
   -7.5514    2.0064    0.0000 N   0  0
   -6.7969    3.3028    0.0000 C   0  0
   -7.4023    4.6752    0.0000 C   0  0
   -5.3308    2.9858    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 11  1  0
  9 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17646

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
SKLB1002

> <ctcr_id>
7918

> <supplier_cmpd_id>
T2421

> <smiles>
COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{SKLB1002,1225451-84-2,1225451842,"2-((6,7-Dimethoxyquinazolin-4-yl)thio)-5-methyl-1,3,4-thiadiazole","2((6,7Dimethoxyquinazolin4yl)thio)5methyl1,3,4thiadiazole",CHEMBL2180603,SKLB-1002,C13H12N4O2S2,A
OB4511,EX-A319,EXA319,HMS3653M04,BCP09480,"2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-5-methyl-1,3,4-thiadiazole","2(6,7dimethoxyquinazolin4yl)sulfanyl5methyl1,3,4thiadiazole",2719AH,BDBM50,T2421,S7258}

> <pdid>
PD010377

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71461003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    6.4991   -0.7671    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 12  4  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17647

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
Rotigotine

> <ctcr_id>
8201

> <supplier_cmpd_id>
T6647

> <smiles>
CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2

> <pd_targets>
{DRD3,DRD5,DRD2,DRD4,HTR1A,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"
,Adrenoceptors}

> <broad_targets>
{ADRA2B,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{Rotigotine,99755-59-6,99755596,Neupro,Leganto,"SPM 962",(6S)-rotigotine,(6S)rotigotine,UNII-87T4T8BO2E,UNII87T4T8BO2E,SPM-962,SPM962,"N 0923",CHEMBL1303,87T4T8BO2E,"99755-59-6 (free base)","99755596 
(free base)","(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol","(6S)6(Propyl(2(2thienyl)ethyl)amino)5,6,7,8tetrahydro1naphthalenol",NCGC00168748-01,NCGC0016874801,Rotigot,T6
647,S4274}

> <pdid>
PD004258

> <targets>
{Dopamine Receptor,5-HT Receptor,Adrenergic Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{59227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1950   -3.0115    0.0000 C   0  0
    6.4915   -3.7659    0.0000 C   0  0
    6.4864   -5.2659    0.0000 N   0  0
    5.1848   -6.0115    0.0000 C   0  0
    3.8883   -5.2570    0.0000 C   0  0
    2.5867   -6.0026    0.0000 Cl  0  0
    5.2002   -1.5115    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.2256    6.6258    0.0000 C   0  0
    0.8993    8.0768    0.0000 C   0  0
    2.1985    8.8266    0.0000 N   0  0
    3.3130    7.8227    0.0000 N   0  0
    2.7027    6.4525    0.0000 C   0  0
    2.3585   10.3163    0.0000 C   0  0
    3.7305   10.9245    0.0000 C   0  0
    3.8907   12.4159    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  4 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17648

> <plate>
PLATE 004

> <well>
H12

> <supplier_cmpd_name>
LY-2874455

> <ctcr_id>
12164

> <supplier_cmpd_id>
T2361

> <smiles>
C[C@H](c1c(cncc1Cl)Cl)Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(nc1)CCO

> <pd_targets>
{KDR,FGFR2,FGFR4,FGFR1,FGFR3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","Signaling by FGFR","VEGFA-VEGFR2 Pathway","Signaling by FGFR2 in disease","Signaling by FGFR4","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","VEGFR2 mediated cell proliferatio
n","FGFR2 mutant receptor activation","Downstream signaling of activated FGFR4","FGFR1 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Activated point mutants of FGFR2","FRS-
mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y287445,LY2874455,1254473-64-7,1254473647,LY-2874455,UNII-E9M363811V,UNIIE9M363811V,CHEMBL3828009,"LY 2874455",E9M363811V,C21H19Cl2N5O2,"LY2874455 monohydrate",SCHEMBL298445,SCHEMBL298446,GTPL8104,QC
R-90,QCR90,DTXSID20154776,BCP04756,EX-A1340,EXA1340,2529AH,BDBM50189781,NSC771750,NSC783670,s,T2361}

> <pdid>
PD012905

> <targets>
{FGFR,VEGFR,FGFR1,FGFR2,FGFR3,FGFR4,VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{46944259}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.1832    3.7527    0.0000 C   0  0
    3.1875    2.6385    0.0000 S   0  0
    4.6544    2.9516    0.0000 O   0  0
    3.6500    4.0654    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17649

> <plate>
PLATE 004

> <well>
H13

> <supplier_cmpd_name>
CH5132799

> <ctcr_id>
2106

> <supplier_cmpd_id>
T2619

> <smiles>
CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4

> <pd_targets>
{PIK3CG,PIK3CA,PIK3CD,PIK3C2B,MTOR,PIK3CB,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Gene expression (Transcription)","Signal Transduction","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","C
ytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Interleukins","Gen
eric Transcription Pathway","Signaling by Insulin receptor","PI Metabolism","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Transcriptional Regulation by TP53","Ins
ulin receptor signalling cascade","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Regulation of TP53 Activity","IRS-mediated signall
ing","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{CH5132799,1007207-67-1,1007207671,CH-5132799,"CH 5132799",UNII-JCL936W835,UNIIJCL936W835,CHEMBL1684984,JCL936W835,"CH5132799 (PA-799)","CH5132799 (PA799)",C15H19N7O3S,cc-614,cc614,MLS006010989,GTPL77
43,QCR-47,QCR47,SCHEMBL2377154,DTXSID40678540,EX-A997,EXA997,MEN1611,SYN1146,HMS3656H15,HMS3750I19,PA799,AOB87718,B,T2619,S2699}

> <pdid>
PD010879

> <targets>
{PI3K,mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{49784945}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.7124    4.0029    0.0000 N   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -3.7126    6.7423    0.0000 C   0  0
   -2.8309    7.9559    0.0000 C   0  0
   -1.3391    7.7991    0.0000 C   0  0
   -0.7290    6.4288    0.0000 C   0  0
   -1.6105    5.2165    0.0000 C   0  0
   -3.4413    9.3269    0.0000 C   0  0
   -4.0514   10.6972    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8791    2.2804    0.0000 C   0  0
   -2.5628    0.0004    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5016    0.0000 N   0  0
   -1.2895   -8.2559    0.0000 C   0  0
   -1.2847   -9.7558    0.0000 C   0  0
    0.0167  -10.5017    0.0000 O   0  0
    1.3133   -9.7476    0.0000 C   0  0
    1.3086   -8.2476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 13 17  1  0
 17 18  3  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17650

> <plate>
PLATE 004

> <well>
H14

> <supplier_cmpd_name>
Alectinib

> <ctcr_id>
584

> <supplier_cmpd_id>
T1936

> <smiles>
CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6

> <pd_targets>
{KDR,MET,ROS1,ALK,SRPK1,RET,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Met family","Tyrosine p
rotein kinase Sev family","TKL protein kinase STKR family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ret family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","SRPK family","Receptor tyrosine kinases (RTKs)
","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte tyro
sine kinase (LTK) receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by VEGF","Axon guidance","VEGFA-VEGFR2 Pathway","Semaphorin interactions
","RET signaling","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{ALK,MET}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{Alectinib,1256580-46-7,1256580467,CH5424802,Alecensa,"CH 5424802",AF-802,AF802,UNII-LIJ4CT1Z3Y,UNIILIJ4CT1Z3Y,"Alectinib (CH5424802)",RO5424802,"Alectinib free base","AF 802",LIJ4CT1Z3Y,CH-5424802,CH
EMBL1738797,"1256580-46-7 (free base)","1256580467 (free base)",C30H34N4O2,"Alectinib (USAN:INN)",EMH,T1936,764040,S2762}

> <pdid>
PD003223

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{49806720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5814   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 N   0  0
    3.8888   -5.2533    0.0000 C   0  0
    5.1854   -6.0076    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -6.4924   -3.7525    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 O   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0  2  0  0  0
   -6.4996    0.7475    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -2.6029    6.0009    0.0000 O   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0  2  0  0  0
    0.0000    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 11  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17651

> <plate>
PLATE 004

> <well>
H15

> <supplier_cmpd_name>
Vistusertib

> <ctcr_id>
7239

> <supplier_cmpd_id>
T1961

> <smiles>
CNC(=O)c1cccc(c1)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C

> <pd_targets>
{MTOR,PIK3CG,PIK3CB,KCNH2,PIK3CD,PIK3CA,PIK3C3,PIK3R1,MLST8,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Atypical,"Lipid modifying kinases","Potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phos
phatidylinositol-4,"5-bisphosphate 3-kinase family","Voltage-gated potassium channels","Phosphatidylinositol 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Muscle contraction","Immune System",Disease,"RNA Polymerase II Transcription","Metabolism of lipids","Signaling by Receptor Tyrosin
e Kinases","Cardiac conduction","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Phospholipid m
etabolism","Signaling by Insulin receptor","Phase 3 - rapid repolarisation","Signaling by Interleukins","Signaling by FGFR in disease","Transcriptional Regulation by TP53","PI Metabolism","Insulin rec
eptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","IRS-mediated sign
alling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation
 of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{AZD2014,Vistusertib,1009298-59-2,1009298592,AZD-2014,"AZD 2014",UNII-0BSC3P4H5X,UNII0BSC3P4H5X,0BSC3P4H5X,"Vistusertib (AZD-2014)","Vistusertib (AZD2014)",cc-551,cc551,CHEMBL2336325,C25H30N6O3,"Vistu
sertib (INN)","vistusertib (AZD2014)","Vistusertib (USAN)","Vistusertib (JAN/INN)","Vistusertib (USAN:IN",T1961,S2783}

> <pdid>
PD003275

> <targets>
{mTOR,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{25262792}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.9525    2.6576    0.0000 C   0  0
   -4.4525    2.6605    0.0000 C   0  0
   -6.4991    0.7403    0.0000 C   0  0
   -6.4960   -0.7597    0.0000 O   0  0
   -7.8006    1.4876    0.0000 N   0  0
   -9.0991    0.7350    0.0000 C   0  0
   -9.0935   -0.7651    0.0000 C   0  0
  -10.3897   -1.5200    0.0000 C   0  0
  -10.3840   -3.0200    0.0000 F   0  0
  -11.6916   -0.7749    0.0000 C   0  0
  -12.9900   -1.5275    0.0000 O   0  0
  -14.2915   -0.7802    0.0000 C   0  0
  -15.5904   -1.5305    0.0000 C   0  0
  -16.8897   -0.7809    0.0000 C   0  0
  -18.1908   -1.5291    0.0000 N   0  0
  -19.4897   -0.7772    0.0000 C   0  0
  -19.4875    0.7228    0.0000 O   0  0
  -20.7907   -1.5254    0.0000 C   0  0
  -22.2116   -1.4802    0.0000 C   0  0
  -21.4611   -2.7790    0.0000 C   0  0
  -16.8902    0.7191    0.0000 N   0  0
  -15.5914    1.4695    0.0000 C   0  0
  -14.2921    0.7199    0.0000 C   0  0
  -11.6972    0.7251    0.0000 C   0  0
  -10.4010    1.4800    0.0000 C   0  0
  -10.4067    2.9800    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 23 30  2  3
 30 31  1  0
 31 32  2  3
 32 21  1  0
 19 33  1  0
 33 34  2  3
 34 15  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  3
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17652

> <plate>
PLATE 004

> <well>
H16

> <supplier_cmpd_name>
Altiratinib

> <ctcr_id>
12165

> <supplier_cmpd_id>
T2054

> <smiles>
FC1=CC=C(NC(=O)C2(CC2)C(=O)NC2=CC(F)=C(OC3=CC(NC(=O)C4CC4)=NC=C3)C=C2F)C=C1

> <pd_targets>
{NTRK3,NTRK1,MET,TEK,NTRK2,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR 
family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","Type X RTKs: HGF (hepatocyte growth fact
or) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades","Signaling by NTRKs","Axon guidance","MAPK1/MAPK3 
signaling","Signaling by VEGF","Signaling by NTRK3 (TRKC)","Signaling by NTRK1 (TRKA)","Semaphorin interactions","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activated NTRK3 signals through PI3K",
"Signalling to ERKs","Sema4D in semaphorin signaling","Activation of TRKA receptors","VEGFR2 mediated cell proliferation","Prolonged ERK activation events","Sema4D mediated inhibition of cell attachme
nt and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{KDR,MET,TEK}

> <broad_moa>
{"MET inhibitor","VEGFR inhibitor"}

> <synonyms>
{Altiratinib,1345847-93-9,1345847939,DCC-2701,DCC2701,DP-5164,DP5164,"Altiratinib (USAN)",UNII-T678746713,UNIIT678746713,T678746713,Altiratinib;DCC2701,Altiratinib(DCC-2701),Altiratinib(DCC2701),SCHEM
BL139906,GTPL9174,CHEMBL3545365,DCC-270,DCC270,EX-A902,EXA902,AOB87118,BCP15682,HY-B0791,HYB0791,BDBM50193395,MFCD289006,T2054}

> <pdid>
PD050156

> <targets>
{c-Met,Tie-2,VEGFR,c-Met/HGFR,FLT3,Trk Receptor}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{54576299}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 O   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.7795   -7.5157    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 30  1  0
 30  9  1  0
 30 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17653

> <plate>
PLATE 004

> <well>
H17

> <supplier_cmpd_name>
PF-04691502

> <ctcr_id>
3302

> <supplier_cmpd_id>
T6251

> <smiles>
COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N(C4CCC(CC4)OCCO)C2=O

> <pd_targets>
{MTOR,PIK3CA,AKT1,PIK3CB,PIK3CD,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5,PIK3C2G,PIK3C2B,PI4KB}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","AGC protein kinase group","Atypical protein kinase PIKK family","AGC protein kinase AKT family","Atypical protein kinase FR
AP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","AGC: Containing PKA",PKG,"PKC families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bi
sphosphate 3-kinase family","Akt (Protein kinase B","PKB) family","Phosphatidylinositol-4-phosphate 3-kinase family","1-phosphatidylinositol 4-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Immune System","Signal Transduction","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second mes
sengers","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by FGFR in disease","Phospholipid metabolism",
"Signaling by Interleukins","Signaling by Insulin receptor","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Ins
ulin receptor signalling cascade","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Synthesis of PIPs at the Golgi membrane","Interleukin rec
eptor SHC signaling","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{F0469150,PF-04691502,PF04691502,1013101-36-4,1013101364,"PF 04691502",UNII-4W39NS61KI,UNII4W39NS61KI,CHEMBL1234354,4W39NS61KI,PF-4691502,PF4691502,PubChem24348,4tv3,cc-350,cc350,MLS006010979,GTPL7936
,SCHEMBL1381425,SCHEMBL1381431,SCHEMBL1984896,SCHEMBL10092210,SCHEMBL13976989,EX-A032,EXA032,QCR-137,QCR137,H,T6251,S2743}

> <pdid>
PD010689

> <targets>
{mTOR,PI3K,Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{25033539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    5.1278   -8.9351    0.0000 C   0  0
    4.3823   -7.6335    0.0000 C   0  0
    4.9972   -6.2653    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.8911   -7.4715    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
    1.3768    7.4363    0.0000 C   0  0
    0.6243    8.7339    0.0000 C   0  0
   -1.3084    8.2479    0.0000 N   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17654

> <plate>
PLATE 004

> <well>
H18

> <supplier_cmpd_name>
Anlotinib Dihydrochloride

> <ctcr_id>
11533

> <supplier_cmpd_id>
T4094

> <smiles>
Cc1cc2c([nH]1)ccc(c2F)Oc1c2cc(c(cc2ncc1)OCC1(CC1)N)OC

> <pd_targets>
{FLT4,FLT1,FGFR1,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","VEGF ligand-receptor interactions","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","VEGFR2 media
ted cell proliferation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{KDR,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{4678B,Q27279141,Anlotinib,1058156-90-3,1058156903,"Anlotinib free base",AL3818,UNII-GKF8S4C432,UNIIGKF8S4C432,GKF8S4C432,"1058156-90-3 (free base)","1058156903 (free base)",AL-3818,catequentinib,GTPL
9601,SCHEMBL2063386,CHEMBL4303201,BCP24991,EX-A2427,EXA2427,ZINC117924202,"AL 3818",CS-5396,CS5396,DB11885,SB197,T4094,T3441,"Anlotinib Dihydrochloride"}

> <pdid>
PD056639

> <targets>
{VEGFR2,EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25017411}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -4.0238   -1.0365    0.0000 N   0  0
   -4.9055   -2.2500    0.0000 C   0  0
   -4.0238   -3.4635    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 N   0  0
    0.0080  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 N   0  0
   -1.2911   -8.2503    0.0000 C   0  0
    0.0081  -12.0003    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 O   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17655

> <plate>
PLATE 004

> <well>
H19

> <supplier_cmpd_name>
Copanlisib

> <ctcr_id>
11342

> <supplier_cmpd_id>
T6322

> <smiles>
COc1c(ccc2c1nc(n1c2=NCC1)NC(=O)c1cnc(nc1)N)OCCCN1CCOCC1

> <pd_targets>
{PIK3CB,PIK3R1,PIK3CD,PIK3CG,MTOR,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Interleukins","Phospholipid metabolism","Signaling by Insulin receptor","Ge
neric Transcription Pathway","Signaling by FGFR in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","Transcriptional Regulation by TP53
","Signaling by FGFR1 in disease","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activat
ion","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Copanlisib,1032568-63-0,1032568630,"BAY 80-6946","BAY 806946",Aliqopa,BAY80-6946,BAY806946,BAY-80-6946,UNII-WI6V529FZ9,UNIIWI6V529FZ9,"Copanlisib free base","BAY 80-6946 (Copanlisib)","BAY 806946 (Co
panlisib)",WI6V529FZ9,"1032568-63-0 (free base)","1032568630 (free base)","Copanlisib (BAY 80-6946)","Copanlisib (BAY 806946)","Copanlisib tris-HCl","Copanlisib trisHCl","Copanlisib (USAN/INN)",T6322}

> <pdid>
PD012595

> <targets>
{PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{135565596}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.7305   -5.2338    0.0000 N   0  0
   -2.2612   -5.5355    0.0000 N   0  0
   -1.5202   -4.2313    0.0000 C   0  0
   -2.5316   -3.1235    0.0000 C   0  0
   -0.0288   -4.0641    0.0000 C   0  0
    1.3007   -4.5563    0.0000 C   0  0
    1.0010   -3.0865    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 15 25  2  0
 25 11  1  0
  9 26  1  0
 26 27  2  0
 27  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17656

> <plate>
PLATE 004

> <well>
H20

> <supplier_cmpd_name>
UNC0064-12

> <ctcr_id>
12167

> <supplier_cmpd_id>
T2056

> <smiles>
NCCCNc1ccc(Nc2nccc(Nc3n[nH]c(c3)C3CC3)n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NC00641,ZINC223222658,1430089-64-7,1430089647,"2,4-Pyrimidinediamine with linker","2,4Pyrimidinediamine with linker",UNC0064-12,UNC006412,VEGFR-2-IN-5,VEGFR2IN5,SCHEMBL15986891,"2,4-Pyrimidinediamine
with linker","2,4Pyrimidinediaminewith linker","2,4-Pyrimidinediamine-with-linker","2,4Pyrimidinediaminewithlinker",BCP14894,MFCD28385887,AKOS027339701,CS-3881,CS3881,UNC0006412,NCGC00485903-01,NCGC00
48590301,T2056}

> <pdid>
PD055917

> <targets>
{VEGFR}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{90369695}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 O   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
    5.1047   -0.0031    0.0000 C   0  0
    5.8532   -1.3039    0.0000 N   0  0
    7.3533   -1.3092    0.0000 C   0  0
    8.0987   -2.6109    0.0000 C   0  0
    7.3442   -3.9073    0.0000 N   0  0
    5.8442   -3.9021    0.0000 C   0  0
    5.0988   -2.6004    0.0000 C   0  0
    8.0901   -5.2096    0.0000 S   0  0
    9.5901   -5.2158    0.0000 O   0  0
    7.3352   -6.5058    0.0000 O   0  0
    8.8350   -6.5116    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17657

> <plate>
PLATE 004

> <well>
H21

> <supplier_cmpd_name>
GNE 477

> <ctcr_id>
12168

> <supplier_cmpd_id>
T3692

> <smiles>
Cc1c(sc2c1nc(nc2N1CCOCC1)c1cnc(nc1)N)CN1CCN(CC1)S(=O)(=O)C

> <pd_targets>
{MTOR,PIK3CG,PIK3CA,PIK3CB,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Signal Transduction","Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Diseases of signal transduction by growth factor r
eceptors and second messengers","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Generic Transcription Pathway","Phospholipid metabolism","Signaling by FGFR in disease",
"Signaling by Insulin receptor","Signaling by Interleukins","Transcriptional Regulation by TP53","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade",Interleukin-3,"In
terleukin-5 and GM-CSF signaling","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signal
ing","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GNE-477,GNE477,1032754-81-6,1032754816,"GNE 477",UNII-0E8LA9H0RY,UNII0E8LA9H0RY,0E8LA9H0RY,CHEMBL1091978,C21H28N8O3S2,SCHEMBL1180950,SYN1148,AOB87744,BCP07720,EX-A2063,EXA2063,3701AH,BDBM50315907,s65
16,ZINC43202843,AKOS027420931,CS-3359,CS3359,NCGC00345851-01,NCGC0034585101,NCGC00345851-04,NCGC0034585104,AC-31513,AC31513,AS-16287,AS16287,T3692}

> <pdid>
PD056785

> <targets>
{mTOR,PI3K¦Á,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{25207689}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
   -4.0796  -11.3976    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 O   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 10 22  2  0
 22  6  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17658

> <plate>
PLATE 004

> <well>
H22

> <supplier_cmpd_name>
VEGFR2 Kinase Inhibitor I

> <ctcr_id>
5131

> <supplier_cmpd_id>
T4026

> <smiles>
CCOC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccccc23)c1C

> <pd_targets>
{ABL1,FGFR1,ALK,KDR,FLT1,FLT3,RET,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","TKL protein kinase STKR family","Tyrosi
ne protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Abl family","Type V RTKs: FGF (fibroblast growth f
actor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3
 receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases",
"Nervous system development","Intracellular signaling by second messengers","Leishmania infection","Signaling by FGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Axon guidance","P
IP3 activates AKT signaling","Parasite infection","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","RET signaling","Nega
tive regulation of the PI3K/AKT network","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","IRS-m
ediated signalling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VEGFR2 Kinase Inhibitor I",15966-93-5,15966935,SU5408,SU-5408,IN1018,DTXSID30274474,BCP29247,AK688992,"SU 5408; SU5408; VEGFR2 Kinase Inhibitor I","(2,4-Dimethyl-3-ethoxycarbonylpyrrol-5-yl methylen
e)-2-indolinone","(2,4Dimethyl3ethoxycarbonylpyrrol5yl methylene)2indolinone",3-((2,3((2,4-dimethyl-3-e,4dimethyl3e,T4026,"EMD 676480",676480}

> <pdid>
PD015694

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5654}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17659

> <plate>
PLATE 004

> <well>
I3

> <supplier_cmpd_name>
Walrycin B

> <ctcr_id>
12169

> <supplier_cmpd_id>
T1832

> <smiles>
Cn1nc(nc2c(=O)n(C)c(=O)nc12)c1ccc(cc1)C(F)(F)F

> <pd_targets>
{TDP2,REP}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Nonhomologous End-Joining (NHEJ)","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcrip
tion","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"transcriptional regulatory protein WalR"}

> <synonyms>
{"Walrycin B",878419-78-4,878419784,Walrycin-B,WalrycinB,CHEMBL1096283,4-tert.Butylcalix(6)arene,4tert.Butylcalix(6)arene,SCHEMBL3472472,GTPL11256,AOB6616,EX-A363,EXA363,BCP09097,ZINC4512033,BDBM50438
912,MFCD07188899,STL560612,AKOS001872828,NCGC00371145-02,NCGC0037114502,BS-17871,BS17871,DA-40918,DA40918,HY-18219,HY18219,QC-11394,QC11394,AB009,T1832}

> <pdid>
PD055851

> <targets>
{bacterial WalR response regulator,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3164070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9  2  1  0
  9 10  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17660

> <plate>
PLATE 004

> <well>
I4

> <supplier_cmpd_name>
D(+)-Xylose

> <ctcr_id>
12170

> <supplier_cmpd_id>
T4825

> <smiles>
O[C@@H]1COC(O)[C@H](O)[C@H]1O

> <pd_targets>
{AMPC,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)XYLOS,D-Xyl,DXyl,D-Xylopyranose,DXylopyranose,D-Xylopyranoside,DXylopyranoside,D-Xylose,DXylose,Xyl,Xylopyranose,Xylopyranoside,Xylose,d-(+)-Xylose,d(+)Xylose,Xyloside,"Wood sugar",D-xylopentose,D
xylopentose,CHEBI:53455,"(3R,4S,5R)-oxane-2,3,4,5-tetrol","(3R,4S,5R)oxane2,3,4,5tetrol",7261-26-9,7261269,Xylomed,(3R,4S,5R)-tetrahydro-2H-pyran-2,5R)tetrahydro2Hpyran2,3,4,5-tetr,5tetr,T0587,T4825,L
(+)-Arabinose,D(+)-Xylose}

> <pdid>
PD006336

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{135191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17661

> <plate>
PLATE 004

> <well>
I5

> <supplier_cmpd_name>
Trichloroisocyanuric acid

> <ctcr_id>
12171

> <supplier_cmpd_id>
T0886

> <smiles>
ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"TRICHLOROISOCYANURIC ACID",Symclosene,87-90-1,87901,"Trichlorocyanuric acid","Isocyanuric chloride","1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione","1,3,5Trichloro1,3,5triazinane2,4,6trione",Symclos
en,Trichloro-s-triazinetrione,Trichlorostriazinetrione,"Fichlor 91","Trichloroisocyanic acid","Fi Clor",T0886,"Trichloroisocyanuric acid"}

> <pdid>
PD000148

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6909}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17662

> <plate>
PLATE 004

> <well>
I6

> <supplier_cmpd_name>
Alpha-D-galactose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T0591

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17663

> <plate>
PLATE 004

> <well>
I7

> <supplier_cmpd_name>
Thymol

> <ctcr_id>
12172

> <supplier_cmpd_id>
T3S0717

> <smiles>
CC1=CC(=C(C=C1)C(C)C)O

> <pd_targets>
{TRPA1,LMNA,TRPM8,TRPV3}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Unclassified protein","Voltage-gated ion channel",Isomerase,"Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Cell Cycle","Ion channel transport",Mitotic,"Stimuli-sensing channels","M Phase","TRP channels","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"GABA receptor positive allosteric modulator"}

> <synonyms>
{THYMOL,89-83-8,89838,2-Isopropyl-5-methylphenol,2Isopropyl5methylphenol,5-Methyl-2-isopropylphenol,5Methyl2isopropylphenol,"Thyme camphor",5-Methyl-2-(1-methylethyl)phenol,5Methyl2(1methylethyl)pheno
l,"Thymic acid",3-p-Cymenol,3pCymenol,6-Isopropyl-m-cresol,6Isopropylmcresol,"Phenol, 5-methyl-2-(1-methylethyl)-","Phenol, 5methyl2(1methylethyl)",6-Isopropyl-3-methylphenol,6Isopropyl3methylphenol,"
Isopropyl cresol",T3S0717,Thymol}

> <pdid>
PD009428

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{6989}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17664

> <plate>
PLATE 004

> <well>
I8

> <supplier_cmpd_name>
Petroselinic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4870

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17665

> <plate>
PLATE 004

> <well>
I9

> <supplier_cmpd_name>
Chitosan

> <ctcr_id>
6640

> <supplier_cmpd_id>
T1715

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17666

> <plate>
PLATE 004

> <well>
I10

> <supplier_cmpd_name>
Creatinine

> <ctcr_id>
12173

> <supplier_cmpd_id>
T0496

> <smiles>
CN1CC(=O)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"creatinine tautomer",Creatinine-(methyl-13C),Creatinine(methyl13C),krebiozen,1173022-95-1,1173022951,DTXSID8045987,AMY8979,1-methyl-2-amino-imidazol-4-one,1methyl2aminoimidazol4one,HY-B0504,HYB0504,
2-imino-1-methyl-4-imidazolidinone,2imino1methyl4imidazolidinone,"EINECS 200-466-7","EINECS 2004667","NSC 13123",DB11846,"4-ACETYL-2,4-DICHLOROPHENYLETHER","4ACETYL2,4DICHLOROPHENYLETHER",AK1,T0496,Cr
eatinine}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{137319715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17667

> <plate>
PLATE 004

> <well>
I11

> <supplier_cmpd_name>
Neochlorogenic acid

> <ctcr_id>
3271

> <supplier_cmpd_id>
T6S1538

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

> <pd_targets>
{AMPC,PTPN1,POL,AKR1B1,PTPN2,APP,AKR1B10,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Hydrolase,Phosphatase,Oxidoreductase,Eraser,"Protein Phosphatase","Histone deacetylase","Tyrosine protein phosphatase","HDAC class I"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Metabolism of vitam
ins and cofactors","Generic Transcription Pathway","Metabolism of steroids","Interferon Signaling","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Transcriptional Regulation by MEC
P2","Metabolism of steroid hormones","Interferon gamma signaling","Toll Like Receptor 5 (TLR5) Cascade","Retinoid metabolism and transport","MECP2 regulates neuronal receptors and channels","Pregnenol
one biosynthesis","Regulation of IFNG signaling","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{SLC37A4}

> <broad_moa>
{antioxidant}

> <synonyms>
{"CHLOROGENIC ACID",327-97-9,327979,"3-(3,4-Dihydroxycinnamoyl)quinic acid","3(3,4Dihydroxycinnamoyl)quinic acid","3-O-Caffeoylquinic acid","3OCaffeoylquinic acid",Heriguard,"3-Caffeoylquinic acid","3
Caffeoylquinic acid",Chlorogenate,"Hlorogenic acid","Caffeoyl quinic acid",NSC-407296,NSC407296,"Caffetannic acid",UNII-318ADP12RI,UNII318ADP12RI,5-O-(3,5O(3,T2805,T6S1538,210800,"Chlorogenic Acid","N
eochlorogenic acid"}

> <pdid>
PD002138

> <targets>
{Bacterial,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Influenza Virus,Reactive Oxygen Species}

> <classes>
{antioxidant,free radical scavenger,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1794427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17668

> <plate>
PLATE 004

> <well>
I12

> <supplier_cmpd_name>
Dulcitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
T0529

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    5.0302   -9.5289    0.0000 N   0  0
    5.5724   -8.1304    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    7.1061   -6.2493    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    4.7596   -6.8697    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.9992   -1.7673    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17669

> <plate>
PLATE 004

> <well>
I13

> <supplier_cmpd_name>
Cefdinir

> <ctcr_id>
2724

> <supplier_cmpd_id>
T0133

> <smiles>
Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C

> <pd_targets>
{MEX-5,CTDSP1,POS-1,ABCC4,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PENA,PBP3,MPO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,Phosphatase,"Primary active transporter",Protease,Oxidoreductase,"Protein Phosphatase","ATP-binding cassette","Serine protease","Serine/threonine protein pho
sphatase","ABCC subfamily","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","ABCC subfamily"}

> <pathway_reactome>
{Hemostasis,"Immune System","Platelet activation","signaling and aggregation","Innate Immune System","Response to elevated platelet cytosolic Ca2+","ROS and RNS production in phagocytes","Platelet deg
ranulation","Events associated with phagocytolytic activity of PMN cells"}

> <broad_targets>
{MPO}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{Omnicef,91832-40-5,91832405,CFDN,Cefdinirum,Cefzon,CI-983,CI983,FK-482,FK482,"FK 482",UNII-CI0FAO63WC,UNIICI0FAO63WC,(E)-Cefdinir,(E)Cefdinir,"Cefdinir (Omnicef)",CHEBI:3485,BMY-28488,BMY28488,Cefdin
yl,CI0FAO63WC,Cefdirnir,"Cefdinirum (INN-Latin)","Cefdinirum (INNLatin)",Ceftinex,"BMY 28488","CI 983","Omnicef (TN)",1505208,Prestw-1263,CEFDINIR,Cefdinir}

> <pdid>
PD000564

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6915944}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17670

> <plate>
PLATE 004

> <well>
I14

> <supplier_cmpd_name>
1,7-DIMETHYLXANTHINE

> <ctcr_id>
12174

> <supplier_cmpd_id>
T4973

> <smiles>
CN1C=NC2=C1C(=O)N(C)C(=O)N2

> <pd_targets>
{CYP3A4,PMP22,ADORA1,ADORA2A,ADORA2B,TSHR,BLM,IMPA1,MAPT,LMNA,NFO,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other cytosolic protein","Other nuclear protein","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Cytochrome P450 f
amily 3","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 3A
4","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Inositol phosphate turnover","CYP3 family","Adenosine receptors","Glycoprotein hormone receptors","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction",Disease,"DNA Repair","Neuronal System","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Infectious diseas
e","DNA Double-Strand Break Repair","Inositol phosphate metabolism","Transmission across Chemical Synapses",Mitotic,"Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)",
"EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Leishmania infection","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitte
r receptors and postsynaptic signal transmission","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite gr
owth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidat
ion","Biosynthesis of maresins","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Post NMDA re
ceptor activation events","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand E
xchange","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"1,7-Dimethylxanthine","1,7Dimethylxanthine",611-59-6,611596,p-Xanthine,pXanthine,"3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione","3,7Dihydro1,7dimethyl1Hpurine2,6dione","Xanthine, 1,7-dimethyl-","Xan
thine, 1,7dimethyl","1,7-dimethyl-3H-purine-2,6-dione","1,7dimethyl3Hpurine2,6dione","1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-","1HPurine2,6dione, 3,7dihydro1,7dimethyl","Caffeine Impurity F",UN
II-Q3565Y41V7,UNIIQ3565Y41V7,1,T4973,"1,7-DIMETHYLXANTHINE"}

> <pdid>
PD000073

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{4687}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.7488   -2.7970    0.0000 C   0  0
   -0.3606   -4.2459    0.0000 O   0  0
   -2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
   -3.4909   -2.4367    0.0000 N   0  0
   -3.8775   -3.8868    0.0000 C   0  0
   -2.8152   -4.9458    0.0000 O   0  0
   -5.3265   -4.2780    0.0000 C   0  0
   -5.7131   -5.7282    0.0000 C   0  0
   -7.1060   -6.2493    0.0000 C   0  0
   -7.0225   -7.7470    0.0000 S   0  0
   -5.5724   -8.1304    0.0000 C   0  0
   -4.7596   -6.8697    0.0000 N   0  0
   -5.0302   -9.5290    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 S   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.2447    3.1360    0.0000 N   0  0
    6.2484    4.2507    0.0000 N   0  0
    5.4984    5.5498    0.0000 N   0  0
    4.0312    5.2379    0.0000 N   0  0
    2.9122    6.2341    0.0000 C   0  0
    3.2150    7.7041    0.0000 C   0  0
    2.0940    8.7020    0.0000 N   0  0
    2.3966   10.1711    0.0000 C   0  0
    0.6702    8.2299    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    9.0990   -0.7364    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
   17.9985    0.3211    0.0000 Cl  0  0
   15.4985    0.3211    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 10  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 19  1  0
 22 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 27  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17671

> <plate>
PLATE 004

> <well>
I15

> <supplier_cmpd_name>
Cefotiam Hexetil Hydrochloride

> <ctcr_id>
12175

> <supplier_cmpd_id>
T5024

> <smiles>
CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"cefotiam hexetil hydrochloride",95789-30-3,95789303,CTM-HE,CTMHE,"cefotiam hexetil dihydrochloride","Cefotiam hexetil HCl","Pansporin T","Cefotiam hexetil (hydrochloride)","cefotiam 1-(cyclohexyloxy
carbonyloxy)ethyl ester dihydrochlorid","cefotiam 1(cyclohexyloxycarbonyloxy)ethyl ester dihydrochlorid",T5024,"Cefotiam Hexetil Hydrochloride"}

> <pdid>
PD063114

> <targets>
{PBPs}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{175647}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17672

> <plate>
PLATE 004

> <well>
I16

> <supplier_cmpd_name>
3-Nitro-L-tyrosine

> <ctcr_id>
12176

> <supplier_cmpd_id>
T4890

> <smiles>
N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NITROLTYROSIN,3-Nitro-L-tyrosine,3NitroLtyrosine,621-44-3,621443,3-Nitrotyrosine,3Nitrotyrosine,H-Tyr(3-NO2)-OH,HTyr(3NO2)OH,L-3-Nitrotyrosine,L3Nitrotyrosine,"Tyrosine, 3-nitro-","Tyrosine, 3nitro",
"L-Tyrosine, 3-nitro-","LTyrosine, 3nitro",Meta-Nitro-Tyrosine,MetaNitroTyrosine,"(S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid","(S)2Amino3(4hydroxy3nitrophenyl)propanoic acid",UNII-7COY1HA6H
K,UNII7COY1HA6HK,(2S)-2-amino-3-(4-hyd,(2S)2amino3(4hyd,T4890}

> <pdid>
PD007170

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{65124}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17673

> <plate>
PLATE 004

> <well>
I17

> <supplier_cmpd_name>
Eugenol

> <ctcr_id>
2318

> <supplier_cmpd_id>
T1297

> <smiles>
COc1cc(CC=C)ccc1O

> <pd_targets>
{PTGS1,ALOX5,LOX1.3,ALDH1A1,CYP3A4,AR,TRPA1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel",Oxidoreductase,Isomerase,"Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3"
,"Transient receptor potential channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels",Cyclooxygenase,Lipoxygenases,"CYP3 family","Steroid hormone receptors
","Transient Receptor Potential channels","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Ion channel transport","Fatty acid metabo
lism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Stimuli-sensing channels","Arachidonic acid metabolism","B
iosynthesis of DPA-derived SPMs","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","B
iosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX2 regulates bone development","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates oste
oblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{SBB012362,STL371304,eugenol,97-53-0,97530,4-Allyl-2-methoxyphenol,4Allyl2methoxyphenol,4-Allylguaiacol,4Allylguaiacol,"Eugenic acid",Allylguaiacol,"Caryophyllic acid",p-Allylguaiacol,pAllylguaiacol,p
-Eugenol,pEugenol,2-Methoxy-4-prop-2-enylphenol,2Methoxy4prop2enylphenol,Engenol,2-Methoxy-4-allylphenol,2Methoxy4allylphenol,Phenol,2-methoxy-4-(2-propenyl)-,2methoxy4(2propenyl),T1297,1500296,Eugeno
l,EUGENOL}

> <pdid>
PD002332

> <targets>
{Apoptosis,Bacterial,Ferroptosis,Parasite,Reactive Oxygen Species}

> <classes>
{analgesic (topical),antiseptic,antifungal,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17674

> <plate>
PLATE 004

> <well>
I18

> <supplier_cmpd_name>
(3-Carboxypropyl)trimethylammonium chlor

> <ctcr_id>
12177

> <supplier_cmpd_id>
T4702

> <smiles>
[Cl-].C[N+](C)(C)CCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{24956,6249-56-5,6249565,"(3-Carboxypropyl)trimethylammonium chloride","(3Carboxypropyl)trimethylammonium chloride","3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride","3CarboxyN,N,Ntrimethylpropan1a
minium chloride","gamma-Butyrobetaine hydrochloride","gammaButyrobetaine hydrochloride","1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride","1Propanaminium, 3carboxyN,N,Ntrimethyl, chloride",3-car
boxypropyl(trimethyl)azanium;chloride,3carboxypropyl(trimethyl)azanium;chloride,T,T4702,"(3-Carboxypropyl)trimethylammonium chlor"}

> <pdid>
PD098599

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{22620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   14.3601    1.9044    0.0000 H   0  0
   14.0053    0.4470    0.0000 C   0  0  1  0  0  0
   12.7037    1.1925    0.0000 S   0  0
   11.4072    0.4380    0.0000 C   0  0
   11.4123   -1.0621    0.0000 C   0  0
   10.1137   -1.8143    0.0000 C   0  0
    8.8124   -1.0666    0.0000 N   0  3
    8.8123    0.4334    0.0000 C   0  0
    7.5133    1.1834    0.0000 C   0  0
    6.2143    0.4334    0.0000 C   0  0
    6.2143   -1.0666    0.0000 C   0  0
    5.1000   -2.0696    0.0000 C   0  0
    5.7101   -3.4399    0.0000 C   0  0
    7.2019   -3.2831    0.0000 C   0  0
    7.5133   -1.8166    0.0000 C   0  0
   12.7140   -1.8075    0.0000 C   0  0
   14.0105   -1.0530    0.0000 N   0  0
   15.5108   -0.9898    0.0000 C   0  0
   16.6029   -2.0181    0.0000 O   0  0
   15.4837    0.5100    0.0000 C   0  0  1  0  0  0
   16.5087    1.5978    0.0000 N   0  0
   17.9695    1.2536    0.0000 C   0  0
   18.4012   -0.1829    0.0000 O   0  0
   18.9987    2.3460    0.0000 C   0  0
   18.5638    3.7825    0.0000 N   0  0
   17.1026    4.1250    0.0000 O   0  0
   16.6680    5.5606    0.0000 C   0  0
   20.4595    2.0019    0.0000 C   0  0
   21.5767    2.9836    0.0000 C   0  0
   22.8574    2.2026    0.0000 S   0  0
   22.5104    0.7433    0.0000 C   0  0
   23.4871   -0.3951    0.0000 N   0  0
   21.0153    0.6223    0.0000 N   0  0
   12.7162   -3.3083    0.0000 C   0  0
   14.0165   -4.0561    0.0000 O   0  0
   11.4187   -4.0610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 20 16  2  0
 10 21  2  3
 21 22  1  0
 22  7  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  7  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 33  1  0
 21 39  1  0
 39 40  1  0
 39 41  2  0
M  CHG  2   3  -1  12   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17675

> <plate>
PLATE 004

> <well>
I19

> <supplier_cmpd_name>
Cefpirome sulfate

> <ctcr_id>
12178

> <supplier_cmpd_id>
T4995

> <smiles>
OS([O-])(=O)=O.[H][C@]12SCC(C[n+]3cccc4CCCc34)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cefpirome sulfate",98753-19-6,98753196,"cefpirome sulphate",AS-14261,AS14261,T4995,"Cefpirome sulfate"}

> <pdid>

> <targets>
{Bacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{9960552}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17676

> <plate>
PLATE 004

> <well>
I20

> <supplier_cmpd_name>
Aniline

> <ctcr_id>
12179

> <supplier_cmpd_id>
T4777

> <smiles>
NC1=CC=CC=C1

> <pd_targets>
{CYP130,TSHR,CYP142}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ANILINE,Benzenamine,62-53-3,62533,Phenylamine,Aminobenzene,Aminophen,Arylamine,Anilin,Kyanol,Cyanol,Benzeneamine,Benzidam,Krystallin,Anyvim,"Aniline oil","Blue Oil",Anilina,"C.I. Oxidation Base 1","H
uile D'aniline","Rcra waste number U012","C.I. 76000",T4777,Aniline}

> <pdid>
PD006367

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6115}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 Hg  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17677

> <plate>
PLATE 004

> <well>
I21

> <supplier_cmpd_name>
Phenylmercuric acetate

> <ctcr_id>
4831

> <supplier_cmpd_id>
T0904

> <smiles>
CC(=O)O[Hg]c1ccccc1

> <pd_targets>
{REP,ALDH1A1,IMPA1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Inositol phosphate turnover","Inositol monophosphatase"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome",Metabolism,"Biological oxidations","
Inositol phosphate metabolism","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{"phenylmercuric acetate","phenylmercury acetate",62-38-4,62384,acetoxyphenylmercury,Liquiphene,Anticon,Dyanacide,Gallotox,Hostaquik,Kwiksan,Meracen,Mercuron,Mersolite,Neantina,Norforms,Nylmerate,Phen
mad,Programin,Quicksan,Trigosan,Verda,T0904,1500644,"Phenylmercuric acetate","PHENYLMERCURIC ACETATE"}

> <pdid>
PD001702

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{16682730,102256511,9905811}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17678

> <plate>
PLATE 004

> <well>
I22

> <supplier_cmpd_name>
3-Methylglutaric acid

> <ctcr_id>
12180

> <supplier_cmpd_id>
T4766

> <smiles>
CC(CC(O)=O)CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYLGLUTARIC ACI","3-METHYLGLUTARIC ACID","3METHYLGLUTARIC ACID",626-51-7,626517,"3-Methylpentanedioic acid","3Methylpentanedioic acid","Pentanedioic acid, 3-methyl-","Pentanedioic acid, 3methyl",
"Methylglutaric acid","3-methyl-pentanedioic acid","3methylpentanedioic acid","b-Methylglutaric acid","bMethylglutaric acid","beta-Methylglutaric acid","betaMethylglutaric acid",3-Methylglutarate,3Met
hylglutarate,UNII-3Q0P190C7B,UNII3Q0P190C7B,MFC,T4766,"3-Methylglutaric acid"}

> <pdid>
PD098594

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{12284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    8.5440   -1.7998    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0  2  0  0  0
   10.8008   -3.0866    0.0000 O   0  0
    8.5568   -4.3983    0.0000 C   0  0
    9.3135   -5.6934    0.0000 O   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 N   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  2  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
  9 34  1  0
 34 35  1  0
 35  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17679

> <plate>
PLATE 004

> <well>
J3

> <supplier_cmpd_name>
Apitolisib

> <ctcr_id>
7517

> <supplier_cmpd_id>
T1916

> <smiles>
C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1

> <pd_targets>
{PIK3CA,PIK3C3,PIK3CD,PIK3CG,SYK,PIK3C2B,PRKDC,PIK3CB,FGR,MAP3K9,MTOR,PIK3C2A,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","Tyrosine protein kinase Syk family","Atypical protein kinase PIKK fami
ly","Tyrosine protein kinase Src family","TKL protein kinase MLK family","TKL protein kinase MLK subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol 3-ki
nase family","TK: Tyrosine kinase","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TKL: Tyrosine kinase-like","Non-receptor tyrosine
 kinases (nRTKs)","Other PIKK family kinases","Mixed Lineage Kinase (MLK) family","FRAP subfamily","Syk family","Src family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Ty
rosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Infectious disease","Innate Immune System","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by 
Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Leishmania infection","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","Signaling by FGFR1 in dis
ease","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Leishmania parasite growth and survival","STING mediated induction of host immune respon
ses","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","Anti-inflammator
y response favouring Leishmania parasite infection","IRF3-mediated induction of type I IFN","Regulation of TP53 Activity","Synthesis of PIPs at the early endosome membrane","Signaling by cytosolic FGF
R1 fusion mutants","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{FGR,MAP3K9,MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,SYK}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"DC0980 (RG7422",Apitolisib,1032754-93-0,1032754930,GDC-0980,GDC0980,RG7422,"GNE 390","GDC 0980",UNII-1C854K1MIJ,UNII1C854K1MIJ,"GDC-0980 (RG7422)","GDC0980 (RG7422)","Apitolisib (GDC-0980, RG7422)",
"Apitolisib (GDC0980, RG7422)","RG 7422","GDC-0980 (Apitolisib)","GDC0980 (Apitolisib)",1C854K1MIJ,CHEMBL1922094,RG-7422,C23H30N8O3S,"GNE 390; GDC 0980;",T1916,S2696}

> <pdid>
PD010882

> <targets>
{mTOR,PI3K,Apoptosis}

> <classes>
{Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{25254071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
   -1.3002  -12.7490    0.0000 C   0  0
   -0.0006  -12.0000    0.0000 C   0  0
    0.0015  -10.4991    0.0000 N   0  0
   -1.2959   -9.7446    0.0000 C   0  0
   -1.2922   -8.2446    0.0000 C   0  0
    1.3018   -9.7497    0.0000 C   0  0
    1.3039   -8.2489    0.0000 C   0  0
    2.6042   -7.4995    0.0000 O   0  0
    2.6063   -5.9987    0.0000 C   0  0
    3.9049   -5.2478    0.0000 C   0  0
    3.9039   -3.7478    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3058   -3.7495    0.0000 C   0  0
    1.3068   -5.2495    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.6004    3.0073    0.0000 N   0  0
    3.8978    3.7617    0.0000 C   0  0
    3.8927    5.2617    0.0000 O   0  0
    5.2003    3.0161    0.0000 C   0  0
    6.4978    3.7705    0.0000 C   0  0
    7.8003    3.0249    0.0000 N   0  0
    9.0982    3.7770    0.0000 C   0  0
   10.3984    3.0291    0.0000 C   0  0
   10.4009    1.5292    0.0000 N   0  0
   11.7012    0.7813    0.0000 C   0  0
    9.1031    0.7770    0.0000 C   0  0
    7.8029    1.5248    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 20 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 19  1  0
 18 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 16  1  0
 43 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17680

> <plate>
PLATE 004

> <well>
J4

> <supplier_cmpd_name>
hVEGF-IN-1

> <ctcr_id>
12181

> <supplier_cmpd_id>
T4288

> <smiles>
CCN(CC)CCOc1ccc(cc1)Nc1nc(c2c(NC(=O)CCN3CCN(C)CC3)cccc2)nc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VEGFIN,hVEGF-IN-1,hVEGFIN1,1637443-98-1,1637443981,CHEMBL4082658,BCP32794,CS-7769,CS7769,HY-101931,HY101931,T4288}

> <pdid>
PD098932

> <targets>
{VEGF-A}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{131704486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -4.2452   -7.0125    0.0000 C   0  0
   -5.6840   -7.4366    0.0000 O   0  0
   -3.1582   -8.0475    0.0000 O   0  0
   -3.5099   -9.5057    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 24 35  1  0
 35 21  1  0
 35 36  2  0
 36 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17681

> <plate>
PLATE 004

> <well>
J5

> <supplier_cmpd_name>
WYE-354

> <ctcr_id>
434

> <supplier_cmpd_id>
T6731

> <smiles>
COC(=O)Nc1ccc(cc1)c2nc(N3CCOCC3)c4cnn(C5CCN(CC5)C(=O)OC)c4n2

> <pd_targets>
{MTOR,MAPKAP1,MLST8,RICTOR,RPTOR,PIK3CA,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Gener
ic Transcription Pathway","Signaling by FGFR in disease","Phospholipid metabolism","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","PI Metabolism","Regulation of TP53 Activity","F
GFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradatio
n"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{WYE-354,WYE354,1062169-56-5,1062169565,"WYE 354","pyrazolo pyrimidine, 19",cc-506,cc506,MLS006011008,SCHEMBL300431,CHEMBL561708,GTPL9361,BDBM35587,CHEBI:94742,DTXSID00657912,C24H29N7O5,HMS3654N09,BCP
02898,ZINC43013490,CCG-264882,CCG264882,CS-0183,CS0183,SB19260,NCGC00242484-01,NCGC0024248401,NCGC0,T6731,S1266}

> <pdid>
PD011035

> <targets>
{mTOR,Apoptosis,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Apoptosis,Autophagy}

> <pubchem_cids>
{44219749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17682

> <plate>
PLATE 004

> <well>
J6

> <supplier_cmpd_name>
Su1498

> <ctcr_id>
5523

> <supplier_cmpd_id>
T3980

> <smiles>
CC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O

> <pd_targets>
{KDR,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transm
ission","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AG 1498;Tyrphostin SU 1498",CHEMBL1731027,DB-010802,DB010802,FT-0771341,FT0771341,SR-03000001063,SR03000001063,SR-03000001063-1,SR030000010631,Q27164327,T3980,AC-1293,Su1498,SU1498}

> <pdid>
PD018399

> <targets>
{Flk1}

> <classes>
{}

> <pubchem_cids>
{5305}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 S   0  0
    1.2903   -5.2455    0.0000 O   0  0
    2.5916   -4.4998    0.0000 O   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8777   -8.2554    0.0000 C   0  0
    3.8722   -9.7553    0.0000 C   0  0
    2.5704  -10.5006    0.0000 C   0  0
    2.5650  -12.0006    0.0000 F   0  0
    1.2741   -9.7459    0.0000 C   0  0
    1.2796   -8.2459    0.0000 C   0  0
   -0.0167   -7.4912    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 N   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 28 35  1  0
 35 24  1  0
 35 36  2  0
 36 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17683

> <plate>
PLATE 004

> <well>
J7

> <supplier_cmpd_name>
Omipalisib

> <ctcr_id>
4432

> <supplier_cmpd_id>
T1861

> <smiles>
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3

> <pd_targets>
{PIK3CG,PIK3CD,PIK3CB,PIK3CA,MTOR,PIK3R1,MLST8,RPTOR,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Gene expression (Transcription)","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Disea
ses of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Si
gnaling by FGFR in disease","Generic Transcription Pathway","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","Tr
anscriptional Regulation by TP53","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","FGFR1 mutant receptor activation","Regulation of TP53 Activ
ity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"SK2126458 (HYR582",GSK-212,GSK212,"Omipalisib (USAN:INN)","GSK 212",PubChem22430,"Omipalisib (USAN/INN)",cc-65,cc65,MLS006011258,"Omipalisib; GSK2126458",SCHEMBL623194,GTPL8974,CHEMBL1236962,CHEBI:9
5093,DTXSID10148604,EX-A003,EXA003,GSK-458,GSK458,SYN1126,3l08,HMS3656D09,AOB87,T1861,SY-GSK2126458,S2658,Omipalisib,"GSK2126458  (HYR-582)","GSK2126458 (GSK458)"}

> <pdid>
PD010901

> <targets>
{PI3K,mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{25167777}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 N   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1819   -6.0161    0.0000 N   0  0
   -5.1746   -7.5169    0.0000 C   0  0
   -6.4684   -8.2760    0.0000 C   0  0
   -6.4580   -9.7759    0.0000 C   0  0
   -7.7510  -10.5380    0.0000 C   0  0
   -7.7385  -12.0387    0.0000 S   0  0
   -6.4330  -12.7775    0.0000 O   0  0
   -6.4458  -11.2777    0.0000 O   0  0
   -9.0314  -12.8008    0.0000 N   0  0
   -9.0189  -14.3016    0.0000 C   0  0
  -10.3119  -15.0636    0.0000 C   0  0
  -10.2993  -16.5644    0.0000 N   0  0
  -11.5916  -17.3260    0.0000 C   0  0
   -8.9938  -17.3031    0.0000 C   0  0
   -5.1538  -10.5169    0.0000 C   0  0
   -3.8600   -9.7579    0.0000 C   0  0
   -3.8704   -8.2580    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 17 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 13 31  2  0
 31 32  1  0
 32 33  2  0
 33 11  1  0
  9 34  2  0
 34  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17684

> <plate>
PLATE 004

> <well>
J8

> <supplier_cmpd_name>
Sulfatinib

> <ctcr_id>
11558

> <supplier_cmpd_id>
T4075

> <smiles>
Cc1cc2c([nH]1)ccc(Oc1nc(Nc3cc(CS(=O)(=O)NCCN(C)C)ccc3)ncc1)c2

> <pd_targets>
{FGFR1,KDR,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular
 endothelial growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by 
VEGF","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{Sulfatinib,1308672-74-3,1308672743,surufatinib,HMPL012,HMPL-012,KDR-IN-1,KDRIN1,UNII-B2K5L1L8S9,UNIIB2K5L1L8S9,B2K5L1L8S9,1816307-67-1,1816307671,"Surufatinib (INN)","Surufatinib (USAN)","Sulfatinib 
(WHO-DD)","Sulfatinib (WHODD)","Sulfatinib; HMPL-012","Sulfatinib; HMPL012",GTPL9769,SCHEMBL1822601,CHEMBL4297190,BCP14757,EX-A2524,EXA2524,T4075}

> <pdid>
PD064933

> <targets>
{FGFR1,hERG,KDR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{52920501}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4850   -8.2603    0.0000 C   0  0
    5.1876   -7.5074    0.0000 C   0  0
    3.8872   -8.2549    0.0000 C   0  0
    5.1845   -9.0074    0.0000 C   0  0
    5.1900   -6.0066    0.0000 N   0  0
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    3.8888   -6.7533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17685

> <plate>
PLATE 004

> <well>
J9

> <supplier_cmpd_name>
CZC24832

> <ctcr_id>
5049

> <supplier_cmpd_id>
T1949

> <smiles>
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2cc(F)c3nc(N)nn3c2

> <pd_targets>
{PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Phospholipid metabolism","Signaling by Interleu
kins","Signaling by Insulin receptor","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Synthesis of PIPs at the plasma membrane","Interleukin r
eceptor SHC signaling","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{CZC24832,1159824-67-5,1159824675,"CZC 24832",CZC-24832,CHEMBL2064571,SCHEMBL936070,GTPL6653,AOB4312,DTXSID50655226,HMS3652D16,BCP08888,EX-A2044,EXA2044,BDBM50389420,FD5029,MFCD22417090,s7018,ZINC8470
8455,AKOS024458285,CCG-268214,CCG268214,CS-0710,CS0710,SB17239,NCGC00379179-07,NCGC0037917907,AS-7,AS7,T1949,S7018}

> <pdid>
PD003251

> <targets>
{PI3K,"Product Categories PI3K/Akt/mTORPI3K PI3K"}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{42623951}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6261   -6.5033    0.0000 S   0  0
    0.7536   -5.2860    0.0000 S   0  0
    1.2149   -3.8587    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17686

> <plate>
PLATE 004

> <well>
J10

> <supplier_cmpd_name>
Desmethylanethol trithione

> <ctcr_id>
12182

> <supplier_cmpd_id>
T3560

> <smiles>
c1cc(O)ccc1c1cc(=S)ss1

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{18274-81-2,18274812,"5-(4-hydroxyphenyl)-3H-1,2-dithiole-3-thione","5(4hydroxyphenyl)3H1,2dithiole3thione","Desmethylanethol trithione",ADT-OH,ADTOH,"3H-1,2-Dithiole-3-thione, 5-(4-hydroxyphenyl)-","
3H1,2Dithiole3thione, 5(4hydroxyphenyl)",CHEMBL402341,UNII-P3SE9K2LHV,UNIIP3SE9K2LHV,P3SE9K2LHV,"ACS 1",4-(5-sulfanyldithiol-3-ylidene)cyc,4(5sulfanyldithiol3ylidene)cyc,T3560}

> <pdid>
PD017724

> <targets>
{Akt,VEGFR}

> <classes>
{"Cytoskeletal Signaling",Angiogenesis,"PI3K/Akt/mTOR signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{3082127}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 N   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -2.6017    2.7705    0.0000 O   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
   -2.0571    7.3100    0.0000 C   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9429    5.4124    0.0000 C   0  0
   -5.0639    6.4090    0.0000 O   0  0
   -4.2459    3.9433    0.0000 N   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6321   -2.2464    0.0000 C   0  0
   -3.1114   -2.3441    0.0000 C   0  0
   -3.4619   -3.8026    0.0000 S   0  0
   -2.1831   -4.5866    0.0000 C   0  0
   -1.0423   -3.6127    0.0000 N   0  0
   -2.0659   -6.0803    0.0000 C   0  0
   -3.3018   -6.9304    0.0000 C   0  0
   -0.7120   -6.7259    0.0000 C   0  0
   -1.9479   -7.5756    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17  2  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17687

> <plate>
PLATE 004

> <well>
J11

> <supplier_cmpd_name>
A66

> <ctcr_id>
1915

> <supplier_cmpd_id>
T2418

> <smiles>
Cc1nc(NC(=O)N2CCCC2C(=O)N)sc1c3csc(n3)C(C)(C)C

> <pd_targets>
{PIK3CB,PIK3CG,PIK3C2B,PIK3CA,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messeng
ers","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Interleukins","Insulin receptor signalling cascade","P
I Metabolism","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation"
,"Interleukin receptor SHC signaling","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{SCHEMBL12700770,HMS3656L07,HMS3672C17,AKOS026750475,NCGC00389613-01,NCGC0038961301,AK279970,SY-A66,S2636,A66}

> <pdid>
PD010905

> <targets>
{PI3K,PIK3,"alpha PIK3CA"}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{74832860}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   10.2891   -2.6236    0.0000 Cl  0  0
    7.7884    1.5181    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1924   -7.5071    0.0000 C   0  0
   -6.4914   -8.2571    0.0000 C   0  0
   -7.7905   -7.5071    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -5.2571    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 26 13  1  0
  7 27  1  0
 27 28  2  0
 28  3  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17688

> <plate>
PLATE 004

> <well>
J12

> <supplier_cmpd_name>
ZM 323881 hydrochloride

> <ctcr_id>
6639

> <supplier_cmpd_id>
T1991

> <smiles>
Cl.Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O

> <pd_targets>
{KDR,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Cysteine protease CA clan","Tyrosine protein kinase VEGFR family","Cysteine protease C
1A family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transm
ission","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{193000-39-4,193000394,"193000 39 4","ZM323881 hydrochloride",324077-30-7,324077307,"324077 30 7","ZM323881 (hydrochloride)","ZM 323881 HCl","5-((7-BENZYLOXYQUINAZOLIN-4-YL)AMINO)-4-FLUORO-2-METHYLPHE
NOL HYDROCHLORIDE","5((7BENZYLOXYQUINAZOLIN4YL)AMINO)4FLUORO2METHYLPHENOL HYDROCHLORIDE","5 ((7 BENZYLOXYQUINAZOLIN 4 YL)AMINO) 4 FLUORO 2 METHYLPHENOL HYDROCHLORIDE","ZM323881 HCl","193000-39-4 (HCl)
","193000394 (HCl)","193000 39 4 (HCl)",C22H19Cl,T1991,2475,S2896,"ZM 323881 hydrochloride"}

> <pdid>
PD070764

> <targets>
{VEGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{22624897}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  9 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17689

> <plate>
PLATE 004

> <well>
J13

> <supplier_cmpd_name>
Quercetin

> <ctcr_id>
6759

> <supplier_cmpd_id>
T2174

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{quercetin,117-39-5,117395,Meletin,Sophoretin,Xanthaurine,Quercetine,Quercetol,"3,3',4',5,7-Pentahydroxyflavone","3,3',4',5,7Pentahydroxyflavone",Quercitin,Quertine,"2-(3,4-Dihydroxyphenyl)-3,5,7-trih
ydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Flavin meletin","3,5,7,3',4'-Pentahydroxyflavone","3,5,7,3',4'Pentahydroxyflavone",Cyanidelo,T2174,1500672,Quercetin,QUERC
ETIN}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Apoptosis,Autophagy,Mitophagy,PI3K,"Reactive Oxygen Species"}

> <classes>
{antioxidant. antineoplastic,anti-HIV,LD50(mouse) 159 mg/kg po,capillary protectant,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{5280343}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 16 18  1  0
 18  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17690

> <plate>
PLATE 004

> <well>
J14

> <supplier_cmpd_name>
Semaxanib

> <ctcr_id>
1850

> <supplier_cmpd_id>
T2496

> <smiles>
Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1

> <pd_targets>
{KDR,FLT1,PDGFRB,ALK,FLT4,PDGFRA,FGFR1,MAPT,KMT2A,MEN1,GMNN,FLT3,SRC,BLM,USP2,KIT,EGFR,AVPR1A,LMNA,MAPK1,FGFR2,FGFR3,FGFR4,ABL1,CSF1R,PMP22,FFP,RECQL,NPC1,NPSR1,OXTR,MTOR,RET,ZAP70,PLK4,FRK,RPS6KA3,MA
P4K4,JAK2,STK3,SGK2,AURKA,CSNK1D,JAK3,FER,STK17A,MARK3,ITK,INSR,CAMK2D,RPS6KB1,LCK,CAMK2B,NTRK2,MAP4K5,CSNK1G2,AURKB,TYK2,CSNK1A1,PRKD3,CHEK2,MARK2,CAMK1,FYN,CLK2,AXL,NTRK3,BRSK1,PRKD2,SLK,LYN,NTRK1,M
INK1,BLK,ROCK1,IRAK4,CLK4,SYK,CAMK2G,CSNK1G3,PHKG2,IRAK1,MAP4K2,PTK2B,PKN2,PDPK1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,Kinase,Reader,Protease,"Family A G protein-coupled receptor",Tra
nsferase,"Protein Kinase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","TK protein kinase group","TKL protein kinase group","Cysteine protease CA clan","Short peptide receptor (f
amily A GPCR)","CMGC protein kinase group","Atypical protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine prot
ein kinase FGFR family","Tyrosine protein kinase Src family","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Vasopressin and oxytocin receptor","CMGC protein kinase MAPK family",
"Tyrosine protein kinase Abl family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Syk fami
ly","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Other protein kinase group","AGC protein kinase group","STE protein kinase group","C
K1 protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","AGC protein kinase RSK family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","AGC prot
ein kinase SGK family","Other protein kinase AUR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Fer family","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","Tyro
sine protein kinase Tec family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","CAMK protein kinase PKD family","CAMK protein kinase RAD5
3 family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","CAMK protein kinase PHk family","Tyrosine protein kin
ase Fak family","AGC protein kinase PKN family","AGC protein kinase PDK1 subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","STE protein kinase MST subfamily","CAMK prote
in kinase MARK subfamily","AGC protein kinase p70 subfamily","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase BRSK subfamily","STE protein kinase SLK subfamily","
AGC protein kinase ROCK subfamily","CK1 protein kinase CK1-g"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carrier
s","Receptor kinases","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Peptidases","Vasopressin and oxytocin receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type ch
olesterol transporters","Neuropeptide S receptor",Atypical,"TK: Tyrosine kinase","C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-r
elated kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) recep
tor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Src f
amily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type XIV RTKs: RET","Syk family","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile
 11","Sterile 20 kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","RSK family","STE20 family","SGK family","Casein kinase 1 (CK1) family","D
eath-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CAMK2 family","Protein kinase D (PKD) family","CAMK1 family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Phosphorylase kin
ase (PHK) family","Protein kinase N (PKN) family","PDK1 family","Polo-like kinase (PLK) family","RSK subfamily","MSN subfamily","MST subfamily","Aurora kinase (Aur) family","MARK subfamily","p70 subfa
mily","KHS subfamily","CHK1 subfamily","BRSK subfamily","SLK subfamily","Rho kinase","Interleukin-1 receptor-associated kinase (IRAK) family","Janus kinase (JakA) family","Fer family","Tec family","Ty
pe II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fak family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Cell Cycle","Gene expression (Transcription)","DNA Repair","Immune System","Developmental Biology","Transport of small molecules","Signaling by Recept
or Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses",Mitotic,"
RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Innate Immune System","Infectious disease","Nervous system development","Plasma lipoprotein assembly",remodeling,
"and clearance","Adaptive Immune System","Signaling by VEGF","PIP3 activates AKT signaling","Signaling by PDGFR in disease","Signaling by FGFR in disease","Neurotransmitter receptors and postsynaptic 
signal transmission","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by NTRKs","Generic Transcription Pathway","Homology Directed Repair","Signaling by KIT in disease
","GPCR downstream signalling","GPCR ligand binding","M Phase","Toll-like Receptor Cascades","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Plasma lipoprotein
 clearance","Axon guidance","TCR signaling","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","Signaling by FG
FR1 in disease","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Drug resistance of KIT mutants","G alpha (q) signalling events","Class A/1 (Rhodopsin-like 
receptors)","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Transcriptional Regulation by VENTX","LDL clearance","Leishmania parasite growth and survival",
"RET signaling","Generation of second messenger molecules","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",
"Imatinib-resistant PDGFR mutants","FGFR1 mutant receptor activation","Post NMDA receptor activation events","Activation of the pre-replicative complex","IRS-mediated signalling","Signalling to ERKs",
"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Dasatinib-resistant KIT mutants","Ga
strin-CREB signalling pathway via PKC and MAPK","Peptide ligand-binding receptors","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","PI3K Cascade","Signalling to RAS","Homologous DNA Pairing and Stran
d Exchange","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Vasopressin-like receptors","Nuclear Envelope (NE) Reassembly","MAP kinase activation","FCGR3A-mediated p
hagocytosis","ADORA2B mediated anti-inflammatory cytokines production","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cellular responses to external stimuli",Metabolism,"Cellular resp
onses to stress","Signaling by Hippo","Ion channel transport","Cytokine Signaling in Immune system","MTOR signalling","Metabolism of lipids","Metabolism of carbohydrates","Signaling by Rho GTPases","M
itotic G2-G2/M phases","Cellular Senescence","Stimuli-sensing channels","Signaling by Interleukins","Signaling by SCF-KIT","Oncogenic MAPK signaling","mTORC1-mediated signalling","HIV Infection","Sphi
ngolipid metabolism","Interferon Signaling","Signaling by WNT in cancer","Glycogen metabolism","RHO GTPase Effectors","G2/M Transition","PTEN Regulation","Oxidative Stress Induced Senescence","G1 Phas
e","Interleukin-2 family signaling","Signaling by RAS mutants","Host Interactions of HIV factors","Sphingolipid de novo biosynthesis","Interferon alpha/beta signaling","Signaling by AMER1 mutants","Si
gnaling by NTRK3 (TRKC)","Semaphorin interactions","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","RHO GTPases activate PKNs","Centrosome m
aturation","Regulation of PTEN stability and activity","Cyclin D associated events in G1","Interleukin-15 signaling","Signaling downstream of RAS mutants","The role of Nef in HIV-1 replication and dis
ease pathogenesis","Activation of TRKA receptors","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Activated NTRK3 signals through PI3K","RUNX1 regulates tran
scription of genes involved in BCR signaling","Sema4D in semaphorin signaling","Toll Like Receptor TLR6:TLR2 Cascade","Signaling by FGFR3 point mutants in cancer","Interleukin-2 signaling","Loss of pr
oteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of R
AS signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Separation of Sister Chromatids","Activation of RAC1 d
ownstream of NMDARs","Nef and signal transduction","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","Sema4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade
 initiated on plasma membrane","FGFR3 mutant receptor activation","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","Nef Mediated CD4 Down-regulation","ARM
S-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","CREB phosphorylation"}

> <broad_targets>
{FGFR1,FLT1,KDR,KIT,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{"3-((3,5-dimethyl-1H-pyrrol-2-yl)methylidene)-1H-indol-2-one","3((3,5dimethyl1Hpyrrol2yl)methylidene)1Hindol2one",194413-58-6,194413586,DSSTox_CID_21132,DSSToxCID21132,DSSTox-CID-21132,"DSSTox CID 21
132",DSSTox_RID_79631,DSSToxRID79631,DSSTox-RID-79631,"DSSTox RID 79631",DSSTox_GSID_41132,DSSToxGSID41132,DSSTox-GSID-41132,"DSSTox GSID 41132",CAS-204005-46-9,CAS204005469,"2H-Indol-2-one, 3-((3,5-d
imethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-","2HIndol2one, 3((3,5dimethyl1Hpyrrol2yl)methylene)1,3dihydro",NCGC00094381-03,NCGC0009438103,Kinome_2848,Kinome2848,Kinome-2848,"Kinome 2848",S,T2064,T2
496,"EMD 676487",3037,Semaxinib,Semaxanib,676487,"SU 5416"}

> <pdid>
PD002610

> <targets>
{VEGFR}

> <classes>
{}

> <pubchem_cids>
{123015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17691

> <plate>
PLATE 004

> <well>
J15

> <supplier_cmpd_name>
Loureirin A

> <ctcr_id>
12183

> <supplier_cmpd_id>
T5S0896

> <smiles>
COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin A",119425-89-7,119425897,"3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one","3(2,4dimethoxyphenyl)1(4hydroxyphenyl)propan1one",CHEMBL253779,SCHEMBL7187176,HY-N1505,HYN1505,8165AH,LM
PK12120602,MFCD10566607,s3241,ZB1869,ZINC13341184,AKOS030573608,CS-7883,CS7883,FT-0715269,FT0715269,3-(2,3(2,4-dimethoxyphenyl)-1-(4-h,4dimethoxyphenyl)1(4h,T5S0896}

> <pdid>
PD099067

> <targets>
{PI3K}

> <classes>
{PI3K/Akt}

> <pubchem_cids>
{5319081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    8.9458    0.9613    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  1  0
  9 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17692

> <plate>
PLATE 004

> <well>
J16

> <supplier_cmpd_name>
TAK-659 hydrochloride

> <ctcr_id>
11553

> <supplier_cmpd_id>
T4209

> <smiles>
Cn1cc(cn1)c1nc(c(c2c1C(=O)NC2)F)N[C@@H]1CCCC[C@@H]1N.Cl

> <pd_targets>
{SYK,ZAP70,KDR,EPHA1,RET,JAK3,FLT3,PDGFRA,PAK4,FER,CHEK1,PHKG2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Syk family","Tyrosine protein kinase VEGFR family","Tyrosine p
rotein kinase Eph family","Tyrosine protein kinase Ret family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","Tyrosine protein kinase F
er family","CAMK protein kinase CAMK1 family","CAMK protein kinase PHk family","STE protein kinase PAKB subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","TK: Tyrosine kinase","STE20 family","CAMK-like (CAMKL) family","Phosphorylase kinase (PHK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","PAKB subfamily","CH
K1 subfamily","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Janus kinase (JakA) family","Type II
I RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Fer family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction","Developmental Biology","DNA Repair",Metabolism,"Infectious disease","Adaptive Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system de
velopment","Cytokine Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","DNA Double-Strand Break Repair","Metabolism of carbohydrates","Leis
hmania infection","TCR signaling","Signaling by VEGF","Axon guidance","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by PDGFR in disease","Signaling by SCF-KIT","Homology Direc
ted Repair","Glycogen metabolism","Leishmania parasite growth and survival","Generation of second messenger molecules","VEGFA-VEGFR2 Pathway","EPH-Ephrin signaling","RET signaling","Interleukin-2 fami
ly signaling","Insulin receptor signalling cascade","Drug resistance of PDGFR mutants","Signaling by ROBO receptors","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glyc
ogen breakdown (glycogenolysis)","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","EPHA-mediated growth cone collapse","Interleukin-15 signalin
g","IRS-mediated signalling","Imatinib-resistant PDGFR mutants","Activation of RAC1","HDR through Homologous Recombination (HRR)","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Homologous DNA Pairin
g and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"spleen associated tyrosine kinase inhibitor"}

> <synonyms>
{"AK659 HYDROCHLORID","TAK-659 Hydrochloride","TAK659 Hydrochloride",1952251-28-3,1952251283,"TAK-659 (hydrochloride)","TAK659 (hydrochloride)","TAK-659 HCl","TAK659 HCl","TAK659 hydrochloride",BCP288
84,EX-A2601,EXA2601,s8442,CCG-268414,CCG268414,CS-6988,CS6988,HY-100867A,HY100867A,SB19655,AS-57501,AS57501,T4209,"TAK-659 hydrochloride"}

> <pdid>
PD060787

> <targets>
{FLT3,JAK3,Syk}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Chromatin/Epigenetic,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Stem Cells,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{129626432}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 N   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -9.0373   -9.7811    0.0000 C   0  0
  -10.3299  -10.5422    0.0000 N   0  0
  -10.3172  -12.0422    0.0000 C   0  0
   -9.0118  -12.7811    0.0000 N   0  0
   -7.7192  -12.0201    0.0000 C   0  0
   -7.7319  -10.5201    0.0000 N   0  0
   -6.4132  -12.7594    0.0000 N   0  0
   -6.3979  -14.2594    0.0000 C   0  0
   -5.0914  -14.9962    0.0000 C   0  0
   -3.8000  -14.2331    0.0000 O   0  0
   -3.8151  -12.7332    0.0000 C   0  0
   -5.1216  -11.9963    0.0000 C   0  0
  -11.6104  -12.8036    0.0000 N   0  0
  -12.9171  -12.0668    0.0000 C   0  0
  -14.2085  -12.8299    0.0000 C   0  0
  -14.1933  -14.3298    0.0000 O   0  0
  -12.8868  -15.0667    0.0000 C   0  0
  -11.5954  -14.3036    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 28 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 15 44  1  0
 44 45  2  0
 45 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17693

> <plate>
PLATE 004

> <well>
J17

> <supplier_cmpd_name>
Gedatolisib

> <ctcr_id>
5236

> <supplier_cmpd_id>
T1970

> <smiles>
CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2

> <pd_targets>
{PIK3CD,MTOR,PIK3CA,PIK3CG,PIK3C3,PIK3C2B,PIK3CB,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidyl
inositol 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Diseases of signal transduction by 
growth factor receptors and second messengers","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Generic Transcription Pathway","Signaling by FGFR in disease
","Phospholipid metabolism","Signaling by Insulin receptor",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","PI Metabolism","Ins
ulin receptor signalling cascade","Interleukin receptor SHC signaling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","IRS-mediated signall
ing","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"F05212384 (PKI587",Gedatolisib,1197160-78-3,1197160783,PKI-587,PKI587,PF-05212384,PF05212384,"PKI 587","PF 05212384",UNII-96265TNH2R,UNII96265TNH2R,"PF-05212384 (PKI-587)","PF05212384 (PKI587)",CHEM
BL592445,"Gedatolisib (PF-05212384, PKI-587)","Gedatolisib (PF05212384, PKI587)",96265TNH2R,"PKI-587; PF-05212384","PKI587; PF05212384","Gedatolisib (USAN:INN)","PK 58",T1970,S2628}

> <pdid>
PD016682

> <targets>
{mTOR,PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{44516953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 16 18  1  0
 18  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17694

> <plate>
PLATE 004

> <well>
J18

> <supplier_cmpd_name>
Semaxinib

> <ctcr_id>
1850

> <supplier_cmpd_id>
T2064

> <smiles>
Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1

> <pd_targets>
{KDR,FLT1,PDGFRB,ALK,FLT4,PDGFRA,FGFR1,MAPT,KMT2A,MEN1,GMNN,FLT3,SRC,BLM,USP2,KIT,EGFR,AVPR1A,LMNA,MAPK1,FGFR2,FGFR3,FGFR4,ABL1,CSF1R,PMP22,FFP,RECQL,NPC1,NPSR1,OXTR,MTOR,RET,ZAP70,PLK4,FRK,RPS6KA3,MA
P4K4,JAK2,STK3,SGK2,AURKA,CSNK1D,JAK3,FER,STK17A,MARK3,ITK,INSR,CAMK2D,RPS6KB1,LCK,CAMK2B,NTRK2,MAP4K5,CSNK1G2,AURKB,TYK2,CSNK1A1,PRKD3,CHEK2,MARK2,CAMK1,FYN,CLK2,AXL,NTRK3,BRSK1,PRKD2,SLK,LYN,NTRK1,M
INK1,BLK,ROCK1,IRAK4,CLK4,SYK,CAMK2G,CSNK1G3,PHKG2,IRAK1,MAP4K2,PTK2B,PKN2,PDPK1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,Kinase,Reader,Protease,"Family A G protein-coupled receptor",Tra
nsferase,"Protein Kinase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","TK protein kinase group","TKL protein kinase group","Cysteine protease CA clan","Short peptide receptor (f
amily A GPCR)","CMGC protein kinase group","Atypical protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","TKL protein kinase STKR family","Tyrosine prot
ein kinase FGFR family","Tyrosine protein kinase Src family","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Vasopressin and oxytocin receptor","CMGC protein kinase MAPK family",
"Tyrosine protein kinase Abl family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Syk fami
ly","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Other protein kinase group","AGC protein kinase group","STE protein kinase group","C
K1 protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","AGC protein kinase RSK family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","AGC prot
ein kinase SGK family","Other protein kinase AUR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Fer family","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","Tyro
sine protein kinase Tec family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","CAMK protein kinase PKD family","CAMK protein kinase RAD5
3 family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","CAMK protein kinase PHk family","Tyrosine protein kin
ase Fak family","AGC protein kinase PKN family","AGC protein kinase PDK1 subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","STE protein kinase MST subfamily","CAMK prote
in kinase MARK subfamily","AGC protein kinase p70 subfamily","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase BRSK subfamily","STE protein kinase SLK subfamily","
AGC protein kinase ROCK subfamily","CK1 protein kinase CK1-g"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carrier
s","Receptor kinases","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Peptidases","Vasopressin and oxytocin receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type ch
olesterol transporters","Neuropeptide S receptor",Atypical,"TK: Tyrosine kinase","C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-r
elated kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","FRAP subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) recep
tor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Src f
amily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type XIV RTKs: RET","Syk family","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile
 11","Sterile 20 kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","RSK family","STE20 family","SGK family","Casein kinase 1 (CK1) family","D
eath-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CAMK2 family","Protein kinase D (PKD) family","CAMK1 family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Phosphorylase kin
ase (PHK) family","Protein kinase N (PKN) family","PDK1 family","Polo-like kinase (PLK) family","RSK subfamily","MSN subfamily","MST subfamily","Aurora kinase (Aur) family","MARK subfamily","p70 subfa
mily","KHS subfamily","CHK1 subfamily","BRSK subfamily","SLK subfamily","Rho kinase","Interleukin-1 receptor-associated kinase (IRAK) family","Janus kinase (JakA) family","Fer family","Tec family","Ty
pe II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fak family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Cell Cycle","Gene expression (Transcription)","DNA Repair","Immune System","Developmental Biology","Transport of small molecules","Signaling by Recept
or Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses",Mitotic,"
RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Innate Immune System","Infectious disease","Nervous system development","Plasma lipoprotein assembly",remodeling,
"and clearance","Adaptive Immune System","Signaling by VEGF","PIP3 activates AKT signaling","Signaling by PDGFR in disease","Signaling by FGFR in disease","Neurotransmitter receptors and postsynaptic 
signal transmission","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by NTRKs","Generic Transcription Pathway","Homology Directed Repair","Signaling by KIT in disease
","GPCR downstream signalling","GPCR ligand binding","M Phase","Toll-like Receptor Cascades","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Plasma lipoprotein
 clearance","Axon guidance","TCR signaling","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","Signaling by FG
FR1 in disease","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Drug resistance of KIT mutants","G alpha (q) signalling events","Class A/1 (Rhodopsin-like 
receptors)","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Transcriptional Regulation by VENTX","LDL clearance","Leishmania parasite growth and survival",
"RET signaling","Generation of second messenger molecules","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",
"Imatinib-resistant PDGFR mutants","FGFR1 mutant receptor activation","Post NMDA receptor activation events","Activation of the pre-replicative complex","IRS-mediated signalling","Signalling to ERKs",
"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Dasatinib-resistant KIT mutants","Ga
strin-CREB signalling pathway via PKC and MAPK","Peptide ligand-binding receptors","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Signaling by activated point mutants of FGFR1","Activation of AMPK downstream of NMDARs","PI3K Cascade","Signalling to RAS","Homologous DNA Pairing and Stran
d Exchange","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Vasopressin-like receptors","Nuclear Envelope (NE) Reassembly","MAP kinase activation","FCGR3A-mediated p
hagocytosis","ADORA2B mediated anti-inflammatory cytokines production","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cellular responses to external stimuli",Metabolism,"Cellular resp
onses to stress","Signaling by Hippo","Ion channel transport","Cytokine Signaling in Immune system","MTOR signalling","Metabolism of lipids","Metabolism of carbohydrates","Signaling by Rho GTPases","M
itotic G2-G2/M phases","Cellular Senescence","Stimuli-sensing channels","Signaling by Interleukins","Signaling by SCF-KIT","Oncogenic MAPK signaling","mTORC1-mediated signalling","HIV Infection","Sphi
ngolipid metabolism","Interferon Signaling","Signaling by WNT in cancer","Glycogen metabolism","RHO GTPase Effectors","G2/M Transition","PTEN Regulation","Oxidative Stress Induced Senescence","G1 Phas
e","Interleukin-2 family signaling","Signaling by RAS mutants","Host Interactions of HIV factors","Sphingolipid de novo biosynthesis","Interferon alpha/beta signaling","Signaling by AMER1 mutants","Si
gnaling by NTRK3 (TRKC)","Semaphorin interactions","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","RHO GTPases activate PKNs","Centrosome m
aturation","Regulation of PTEN stability and activity","Cyclin D associated events in G1","Interleukin-15 signaling","Signaling downstream of RAS mutants","The role of Nef in HIV-1 replication and dis
ease pathogenesis","Activation of TRKA receptors","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Activated NTRK3 signals through PI3K","RUNX1 regulates tran
scription of genes involved in BCR signaling","Sema4D in semaphorin signaling","Toll Like Receptor TLR6:TLR2 Cascade","Signaling by FGFR3 point mutants in cancer","Interleukin-2 signaling","Loss of pr
oteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of R
AS signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Separation of Sister Chromatids","Activation of RAC1 d
ownstream of NMDARs","Nef and signal transduction","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","Sema4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade
 initiated on plasma membrane","FGFR3 mutant receptor activation","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","Nef Mediated CD4 Down-regulation","ARM
S-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","CREB phosphorylation"}

> <broad_targets>
{FGFR1,FLT1,KDR,KIT,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{"3-((3,5-dimethyl-1H-pyrrol-2-yl)methylidene)-1H-indol-2-one","3((3,5dimethyl1Hpyrrol2yl)methylidene)1Hindol2one",194413-58-6,194413586,DSSTox_CID_21132,DSSToxCID21132,DSSTox-CID-21132,"DSSTox CID 21
132",DSSTox_RID_79631,DSSToxRID79631,DSSTox-RID-79631,"DSSTox RID 79631",DSSTox_GSID_41132,DSSToxGSID41132,DSSTox-GSID-41132,"DSSTox GSID 41132",CAS-204005-46-9,CAS204005469,"2H-Indol-2-one, 3-((3,5-d
imethyl-1H-pyrrol-2-yl)methylene)-1,3-dihydro-","2HIndol2one, 3((3,5dimethyl1Hpyrrol2yl)methylene)1,3dihydro",NCGC00094381-03,NCGC0009438103,Kinome_2848,Kinome2848,Kinome-2848,"Kinome 2848",S,T2064,T2
496,"EMD 676487",3037,Semaxinib,Semaxanib,676487,"SU 5416"}

> <pdid>
PD002610

> <targets>
{VEGFR}

> <classes>
{}

> <pubchem_cids>
{123015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 12  8  2  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17695

> <plate>
PLATE 004

> <well>
J19

> <supplier_cmpd_name>
Duvelisib

> <ctcr_id>
2672

> <supplier_cmpd_id>
T1988

> <smiles>
CC(Nc1ncnc2nc[nH]c12)C3=Cc4cccc(Cl)c4C(=O)N3c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"PI145 (INK1197",IPI-145;INK1197,IPI145;INK1197,8-chloro-2-phenyl-3-((1S)-1-(7H-purin-6-ylamino)ethyl)isoquinolin-1-one,8chloro2phenyl3((1S)1(7Hpurin6ylamino)ethyl)isoquinolin1one,"Duvelisib R enanti
omer","Duvelisib, INK-1197","Duvelisib, INK1197",SCHEMBL153544,CHEMBL3969872,SCHEMBL19457406,SCHEMBL20580106,HMS3652L16,HMS3748K21,1261590-48-0,1261590480,AKOS0,T1988,S7028,Duvelisib,"IPI-145 (INK1197
)"}

> <pdid>
PD056013

> <targets>
{PI3K}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{58008990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 O   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Br  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17696

> <plate>
PLATE 004

> <well>
J20

> <supplier_cmpd_name>
WHI-P154

> <ctcr_id>
1254

> <supplier_cmpd_id>
T1985

> <smiles>
COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC

> <pd_targets>
{EGFR,JAK1,JAK3,JAK2,ABCG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","ABCG subfamily","ABCB subfamily","Tyrosine protein kinase EGFR family","Tyros
ine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCG subfamily","ABCB subfamily","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","N
on-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Cell Cycle",Metabolism,"Signaling by GPCR","Cytokine Signaling in Immune system",Mitotic,"Abacavir transport and metabolism","GPCR downstream signalling","Inter
feron Signaling","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","G alpha (q) signalling events","Antiviral mechanism by IFN-stimulated genes","In
terleukin-2 family signaling","G1 Phase","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Interleukin-15 signaling","Cyclin D associated events in G1","EGFR Transactivat
ion by Gastrin"}

> <broad_targets>
{EGFR,JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{HIP15,WHI-P154,WHIP154,211555-04-3,211555043,"WHI-P 154","WHIP 154","jak3 inhibitor ii","2-Bromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","2Bromo4((6,7dimethoxyquinazolin4yl)amino)phenol","2-br
omo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","2bromo4((6,7dimethoxyquinazolin4yl)amino)phenol","2-Bromo-4-((6,7-dimethoxy-4-quinazolinyl)amino)phenol","2Bromo4((6,7dimethoxy4quinazolinyl)amino)p
henol",C16H14BrN3O3,CHEMBL473773,T1985,"EMD 420104",S2867,420104}

> <pdid>
PD010538

> <targets>
{JAK,EGFR}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{3795}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    2.4283   -5.7163    0.0000 O   0  0
    4.5250   -7.2514    0.0000 N   0  0
    5.9828   -7.5456    0.0000 C   0  0
    6.1372   -9.0377    0.0000 C   0  0
    4.7659   -9.6456    0.0000 C   0  0
    3.7640   -8.5292    0.0000 C   0  0
    2.2730   -8.6751    0.0000 C   0  0
    1.6521  -10.0406    0.0000 O   0  0
    1.4005   -7.4550    0.0000 N   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -1.2996   -2.2502    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1981   -1.5008    0.0000 F   0  0
   -3.8995    0.7492    0.0000 F   0  0
   -5.1982   -0.0010    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17  2  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17697

> <plate>
PLATE 004

> <well>
J21

> <supplier_cmpd_name>
Alpelisib

> <ctcr_id>
7254

> <supplier_cmpd_id>
T1921

> <smiles>
Cc1nc(NC(=O)N2CCCC2C(=O)N)sc1c3ccnc(c3)C(C)(C)C(F)(F)F

> <pd_targets>
{PIK3CA,PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cytokine Signaling in Immune system
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by FGFR1 in disease","PI Meta
bolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC
 signaling","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UNII-08W5N2C97Q,UNII08W5N2C97Q,CHEMBL2396661,08W5N2C97Q,C19H22F3N5O2S,4jps,"Piqray (TN)","Alpelisib (USAN:INN)",QCR-1,QCR1,"Alpelisib (JAN/USAN/INN)",cc-697,cc697,GTPL7955,SCHEMBL1911869,CHEBI:93752,
DTXSID70153355,EX-A405,EXA405,"BYL 719; BYL719",AOB87192,"NVP-BYL719 (BYL719)","NVPBYL719 (BYL719)",229,T1921,16986,S2814,Alpelisib,BYL-719,BYL719}

> <pdid>
PD003252

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56649450}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 Cl  0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 23 18  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17698

> <plate>
PLATE 004

> <well>
J22

> <supplier_cmpd_name>
Vatalanib 2HCl

> <ctcr_id>
4984

> <supplier_cmpd_id>
T6720

> <smiles>
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1

> <pd_targets>
{KDR,FLT4,FLT1,KIT,PDGFRA,CDK19,CIT,FRK,PDGFRB,RET,HLA-A,EGFR,PTK6,STK3,RPS6KB1,MAP3K20,DDR1,CDK8,CSF1R,MAP3K19}

> <pathway_gtopdb>
{Enzyme,"Surface antigen",Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","Tyrosine prote
in kinase VEGFR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret famil
y","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","AGC protein kinase RSK family","TKL protein kinase MLK family","Tyrosine protein kinase DDR family","STE protein kinase STE1
1 family","CMGC protein kinase CDK8 subfamily","AGC protein kinase CRIK subfamily","STE protein kinase MST subfamily","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Ster
ile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","DMPK family","STE20 family","RSK family","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (
RTKs)","CDK8 subfamily","Other DMPK family kinases","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","p70 subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","Type IV RTKs: VEGF (v
ascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","MLK subfamily","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Developmental Biology","Immune System","Cell Cycle","Extracellular matrix organization","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kin
ases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Rho GTPases","Intracellular signaling by second messengers","Nervous syste
m development","Adaptive Immune System","Signaling by GPCR",Mitotic,"Signaling by Hippo","MTOR signalling","Non-integrin membrane-ECM interactions","RNA Polymerase II Transcription","Signaling by VEGF
","Signaling by KIT in disease","Signaling by PDGFR in disease","Regulation of lipid metabolism by PPARalpha","RHO GTPase Effectors","PIP3 activates AKT signaling","Axon guidance","Class I MHC mediate
d antigen processing & presentation","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","mTORC1-mediated signalling","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","V
EGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","PPARA activates gene expression","RHO GTPases activate CIT","PTEN Regulati
on","Negative regulation of the PI3K/AKT network","RET signaling","Antigen processing-Cross presentation","G alpha (q) signalling events","G1 Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Canc
er","Transcriptional Regulation by VENTX","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutant
s","Regulation of PTEN stability and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Endosomal/Vacuolar pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated eve
nts in G1","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR,FLT1,FLT4,KDR,PDGFRB}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{RESTW135,Vatalanib,212141-54-3,212141543,"Vatalanib base",N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,N(4chlorophenyl)4(pyridin4ylmethyl)phthalazin1amine,"Vatalanib free base",PTK787,
Pynasunate,Vatalinib,"CGP 79787",PTK-787,"Vatalanib (free base)",ZK-232934,ZK232934,CGP-79787,CGP79787,1-Phthalazinamine,1Phthalazinamine,N-(4-chloro,N(4chloro,T6720,Prestw-1358,"Vatalanib 2HCl",VATAL
ANIB}

> <pdid>
PD008695

> <targets>
{VEGFR-PDGFR,VEGFR,KIT,RET,FMS,PDGFR}

> <classes>
{}

> <pubchem_cids>
{151194}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2539    0.0000 N   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -5.1903    7.5078    0.0000 C   0  0
   -6.4878    8.2605    0.0000 C   0  0
   -3.8899    8.2555    0.0000 C   0  0
   -5.1874    9.0078    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
    1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -4.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
    2.5981   -6.0000    0.0000 C   0  0
    2.6012   -7.5008    0.0000 C   0  0
    1.3035   -8.2531    0.0000 N   0  0
    3.9013   -8.2490    0.0000 O   0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 O   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    5.1984   -3.0022    0.0000 N   0  0
    6.4964   -3.7541    0.0000 C   0  0
    5.2010   -1.5022    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8971   -2.2500    0.0000 H   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2531    0.0000 C   0  0
    2.5985    3.0054    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 15 17  2  0
 17  4  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  2  3
 31 32  1  0
 31 33  1  0
 33 34  1  6
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 23  1  0
 37 38  1  6
 37 39  1  0
 39  2  1  0
  5 40  1  0
 40 41  1  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17699

> <plate>
PLATE 004

> <well>
K3

> <supplier_cmpd_name>
Omadacycline

> <ctcr_id>
12184

> <supplier_cmpd_id>
T5189

> <smiles>
[H][C@@]12Cc3c(cc(CNCC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Omadacycline,Amadacycline,nuzyra,PTK-0796,PTK0796,UNII-090IP5RV8F,UNII090IP5RV8F,389139-89-3,389139893,090IP5RV8F,"PTK 0796","389139-89-3 (free base)","389139893 (free base)","Amadacycline methanesul
fonate","Omadacycline (USAN:INN)","Omadacycline (USAN)",SCHEMBL1525961,9-neopentylaminomethylminocyc,9neopentylaminomethylminocyc,T5189}

> <pdid>
PD058041

> <targets>
{"ribosome 30s subunit"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{54697325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
   11.6999    2.2500    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17700

> <plate>
PLATE 004

> <well>
K4

> <supplier_cmpd_name>
L-Homocystine

> <ctcr_id>
12185

> <supplier_cmpd_id>
T4877

> <smiles>
NC(CCSSCC[C@H](N)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HOMOCYSTIN,(2S)-homocystine,(2S)homocystine,SCHEMBL385396,CHEBI:89698,"4,4'-dithiobis-2-amino-L-Butyrate","4,4'dithiobis2aminoLButyrate",AKOS015915679,"4,4'-dithiobis-2-amino-L-Butyric acid","4,4'dit
hiobis2aminoLButyric acid","(S-(R*,R*))-4,4'-dithiobis-2-amino-Butanoate","(S(R*,R*))4,4'dithiobis2aminoButanoate",A833919,"(S-(R*,R*))-4,4'-dithiobis-2-amino-Butanoic acid","(S(R*,R*))4,4'dithiobis2a
minoButanoic acid",Q2,T4877,L-Homocystine}

> <pdid>
PD098590

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{69382}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    7.6943   -0.5056    0.0000 Na  0  3
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4926    2.4305    0.0000 N   0  0
   -4.5521    1.3675    0.0000 C   0  0
   -4.1610   -0.0806    0.0000 O   0  0
   -6.0026    1.7526    0.0000 C   0  0
   -7.0621    0.6896    0.0000 S   0  0
   -8.5127    1.0747    0.0000 C   0  0
   -9.5731    0.0138    0.0000 C   0  0
  -11.0221    0.4017    0.0000 C   0  0
  -11.4107    1.8505    0.0000 N   0  0
  -10.3504    2.9114    0.0000 C   0  0
   -8.9014    2.5236    0.0000 C   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  5
    3.8983    0.7459    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
  8 27  1  0
 27 28  1  0
 27 29  2  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17701

> <plate>
PLATE 004

> <well>
K5

> <supplier_cmpd_name>
Cephapirin Sodium

> <ctcr_id>
4488

> <supplier_cmpd_id>
T5038

> <smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CEPHAPIRIN SODIUM","cefapirin sodium","Sodium cefapirin",24356-60-3,24356603,Cefadyl,UNII-431LFF7I7J,UNII431LFF7I7J,Cefatrexyl,Ambrocef,Cefatrex,"Cefapirin sodium salt","Sodium cephapirin","BL-P 132
2","BLP 1322",Cefaloject,"Sodium 7-(pyrid-4-ylthioacetamido)cephalospor","Sodium 7(pyrid4ylthioacetamido)cephalospor",T5038,1500167,"Cephapirin Sodium"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23675312,101297717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17702

> <plate>
PLATE 004

> <well>
K6

> <supplier_cmpd_name>
Pyrrole-2-carboxylic acid

> <ctcr_id>
12186

> <supplier_cmpd_id>
T4716

> <smiles>
OC(=O)C1=CC=CN1

> <pd_targets>
{DAO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Glyoxylate metabolism and glycine degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YRROLE2CARBOXYLIC ACI","PYRROLE-2-CARBOXYLIC ACID","PYRROLE2CARBOXYLIC ACID",634-97-9,634979,"1H-Pyrrole-2-carboxylic acid","1HPyrrole2carboxylic acid",Minaline,"2-Pyrrolecarboxylic acid","2Pyrrolec
arboxylic acid",Minalin,Pyrrole-2-carboxylicacid,Pyrrole2carboxylicacid,Pyrrole-2-carboxylate,Pyrrole2carboxylate,"1H-Pyrrolecarboxylic acid","1HPyrrolecarboxylic acid",MFCD00005219,"Pyrrole 2-carboxy
late","Pyrrole 2carboxylate",Py,T4716,"Pyrrole-2-carboxylic acid"}

> <pdid>
PD059932

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{12473}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    9.6216   -4.0950    0.0000 O   0  0
    7.1216   -4.0950    0.0000 Na  0  3
    4.6130   -4.5087    0.0000 C   0  0
    3.9403   -5.8494    0.0000 C   0  0
    4.6216   -7.1858    0.0000 O   0  0
    3.5612   -8.2467    0.0000 N   0  0
    2.2245   -7.5661    0.0000 C   0  0
    2.4742   -6.0999    0.0000 C   0  0
    1.4149   -5.0368    0.0000 C   0  0
   -0.0346   -5.4229    0.0000 O   0  0
    1.8050   -3.5876    0.0000 N   0  0
    0.7500   -2.5287    0.0000 C   0  0  1  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.3101    2.0064    0.0000 C   0  0
    1.3100    2.0066    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
    0.8835   -8.2398    0.0000 C   0  0
   -0.4263   -7.5195    0.0000 C   0  0
   -0.4580   -6.0198    0.0000 Cl  0  0
   -1.7090   -8.2972    0.0000 C   0  0
   -1.6768   -9.7968    0.0000 C   0  0
   -0.3620  -10.5188    0.0000 C   0  0
    0.9207   -9.7411    0.0000 C   0  0
    2.2367  -10.4609    0.0000 Cl  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 20 12  1  0
 20 21  2  0
 18 22  1  1
 22 23  1  0
 22 24  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
M  CHG  2   2   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17703

> <plate>
PLATE 004

> <well>
K7

> <supplier_cmpd_name>
Flucloxacillin sodium

> <ctcr_id>
3609

> <supplier_cmpd_id>
T5006

> <smiles>
O.[Na+].Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c4c(Cl)cccc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dicloxacillin sodium",13412-64-1,13412641,"DICLOXACILLIN SODIUM MONOHYDRATE","Dicloxacillin sodium hydrate","Dicloxacillin sodium salt hydrate",Diclocil,"Dicloxacillin sodium salt monohydrate",Dynap
en,Pathocil,Dycill,"Sodium dicloxacillin monohydrate",BR,T5006,T1001,S4111,Prestw-450,"Flucloxacillin sodium","Dicloxacillin Sodium"}

> <pdid>
PD002381

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{23675786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    5.1586    3.8834    0.0000 C   0  0
    3.6663    4.0359    0.0000 C   0  0
    2.6659    2.9183    0.0000 C   0  0
    2.9786    1.4530    0.0000 C   0  0
    1.8653    0.4477    0.0000 C   0  0
    1.2938    3.5244    0.0000 C   0  0
    1.4463    5.0166    0.0000 N   0  0
    2.9126    5.3327    0.0000 C   0  0
    3.5187    6.7048    0.0000 O   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -2.6532    2.8970    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -5.7536    2.4692    0.0000 C   0  0
   -4.9858    1.1955    0.0000 N   0  0
   -5.9816    0.0737    0.0000 C   0  0
   -5.6569   -1.3889    0.0000 C   0  0
   -4.2256   -1.8406    0.0000 C   0  0
   -3.0423   -0.9397    0.0000 N   0  0
   -1.8196   -1.8086    0.0000 C   0  0
   -0.3979   -1.3302    0.0000 O   0  0
   -2.2681   -3.2400    0.0000 C   0  0
   -3.7680   -3.2557    0.0000 C   0  0
   -4.6442   -4.4732    0.0000 C   0  0
   -1.3773   -4.4447    0.0000 C   0  0
   -1.9750   -5.8204    0.0000 C   0  0
   -7.3562    0.6743    0.0000 C   0  0
   -8.6500   -0.0848    0.0000 C   0  0
   -7.2098    2.1671    0.0000 C   0  0
   -8.3204    3.1727    0.0000 C   0  0
   -8.0052    4.6400    0.0000 C   0  0
   -9.1177    5.6474    0.0000 C   0  0
  -10.5454    5.1874    0.0000 O   0  0
   -8.8027    7.1139    0.0000 O   0  0
   -2.9153    5.3098    0.0000 C   0  0
   -3.5267    6.6777    0.0000 C   0  0
   -2.6470    7.8937    0.0000 C   0  0
   -3.2594    9.2639    0.0000 C   0  0
   -4.7514    9.4181    0.0000 O   0  0
   -2.3802   10.4792    0.0000 O   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -0.3299    6.0041    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 17 28  2  0
 28 29  1  0
 28 30  1  0
 30 15  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 13 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 11  2  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17704

> <plate>
PLATE 004

> <well>
K8

> <supplier_cmpd_name>
Bilirubin

> <ctcr_id>
2472

> <supplier_cmpd_id>
T2934

> <smiles>
CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C\4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C

> <pd_targets>
{TDP1,HSD17B10,CASP7,FFP,CASP1,LMNA,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,ALD,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Transporter,Protease,Hydrolase,Oxidoreductase,Transferase,Eraser,Reader,"Electrochemical transporter","Cysteine proteas
e","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Cysteine protease CA clan","Cysteine protease CD clan","Jumonji domain-containing","SLC21/SLCO family of organic anion transpo
rting polypeptides","Cysteine protease C1A family","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","SLC superfamily of solute carriers","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLCO family of org
anic anion transporting polypeptides","C14: Caspase"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Programmed Cell Death","Gene expression (Transcription)","Cell Cycle","Neuronal System","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis
,"RNA Polymerase II Transcription",Mitotic,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid cataboli
sm","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","M Phase","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism
 of steroids","Apoptotic factor-mediated response","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Bil
e acid and bile salt metabolism","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of b
ile acids and salts","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Activation of A
MPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bilirubin,635-65-4,635654,Hematoidin,Hemetoidin,"Principal bile pigment","Disodium bilirubinate IXalpha",UNII-RFM9X3LJ49,UNIIRFM9X3LJ49,MFCD00005499,"Bilirubin IXalpha","Bilirubin IX-alpha",RFM9X3LJ4
9,CHEBI:16990,"Bilirubin, 99",93891-87-3,93891873,Bilibubin,"Calcium bilirubi",T2934,1500857,Bilirubin,BILIRUBIN}

> <pdid>
PD001551

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 40  0  0  1  0            999 V2000
   12.1061   -2.1359    0.0000 O   0  0
    9.6061   -2.1359    0.0000 Cl  0  0
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 C   0  0
    6.3872   -3.2163    0.0000 C   0  0
    5.3265   -4.2780    0.0000 C   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 N   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 C   0  0
  -10.3995   -1.4838    0.0000 C   0  0
   -9.0964    0.7635    0.0000 C   0  0
  -10.3966    0.0160    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    7.1061   -6.2493    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    5.5724   -8.1304    0.0000 C   0  0
    5.0302   -9.5289    0.0000 N   0  0
    4.7596   -6.8697    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  2  3
 20 21  1  0
 21 11  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17705

> <plate>
PLATE 004

> <well>
K9

> <supplier_cmpd_name>
Cefcapene Pivoxil Hydrochloride

> <ctcr_id>
12187

> <supplier_cmpd_id>
T4990

> <smiles>
O.Cl.CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{4781624,147816-24-8,147816248,"Cefcapene pivoxil hydrochloride","Cefcapene pivoxil hydrochloride monohydrate",UNII-V16A6AYI9H,UNIIV16A6AYI9H,V16A6AYI9H,"S 1108","Cefcapene pivoxil hydrochloride hydra
te","Cefcapene pivoxil (hydrochloride hydrate)",S-1108,S1108,"Flomox (TN)",CFPN-PI,CFPNPI,T4990,"Cefcapene Pivoxil Hydrochloride"}

> <pdid>
PD014649

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5282437}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17706

> <plate>
PLATE 004

> <well>
K10

> <supplier_cmpd_name>
L-Methionine

> <ctcr_id>
12188

> <supplier_cmpd_id>
T4844

> <smiles>
CSCC[C@H](N)C(O)=O

> <pd_targets>
{LUXS}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{METAP2}

> <broad_moa>
{}

> <synonyms>
{METHIONIN,L-methionine,Lmethionine,AB0008395,DB-029971,DB029971,"L-Methionine, BioUltra, >=99.5 (NT)","LMethionine, BioUltra, >=99.5 (NT)",988-EP0930075A1,988EP0930075A1,988-EP1441224A2,988EP1441224A
2,988-EP2269610A2,988EP2269610A2,988-EP2269977A2,988EP2269977A2,988-EP2269978A2,988EP2269978A2,988-EP2269979A1,988EP2269979A1,988-EP2269985A2,988EP2269985A2,988-EP2269989A1,988EP2269989A1,988-EP226999
0A1,988EP2269990A1,988-EP2269991A2,988EP2269991A2,988-EP22699,988EP22699,T4844,TJO2742,L-Methionine,methionine}

> <pdid>
PD006557

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6137}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17707

> <plate>
PLATE 004

> <well>
K11

> <supplier_cmpd_name>
4-Hydroxybenzoic acid

> <ctcr_id>
12189

> <supplier_cmpd_id>
T2989

> <smiles>
OC(=O)C1=CC=C(O)C=C1

> <pd_targets>
{CA2,CA6,CA3,CA1,CA5A,CA13,CA4,CA12,CA9,CA5B,CA7,CA14,CA15,EGFR,TYR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Lyase,Kinase,Oxidoreductase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TK protein kinase group","Monoamine receptor",
"Tyrosine protein kinase EGFR family","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Catalytic receptors","1.-.-.- Oxidoreductases","G protein-coupled receptors","Receptor kinases","Dopamine receptors","TK: Tyrosine kinase","Receptor tyrosine 
kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Immune System","Cellular responses to external stimuli","Signal Transduction",Disease,"O2/CO2 exchange in erythrocytes","Reversible hydration of carbon diox
ide","Cytokine Signaling in Immune system","Cellular responses to stress","Signaling by GPCR","Metabolism of amino acids and derivatives","Infectious disease","Erythrocytes take up carbon dioxide and 
release oxygen","Signaling by Interleukins","Cellular response to hypoxia","GPCR downstream signalling","Melanin biosynthesis","Leishmania infection","Interleukin-12 family signaling","Regulation of g
ene expression by Hypoxia-inducible Factor","G alpha (q) signalling events","Leishmania parasite growth and survival","Interleukin-12 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Ant
i-inflammatory response favouring Leishmania parasite infection","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","EGFR Transactivation by Gastrin","ADORA2B mediate
d anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYBENZOIC ACI","4-HYDROXYBENZOIC ACID","4HYDROXYBENZOIC ACID",99-96-7,99967,"p-Hydroxybenzoic acid","pHydroxybenzoic acid",4-Carboxyphenol,4Carboxyphenol,"Benzoic acid, 4-hydroxy-","Benzoic aci
d, 4hydroxy","p-Salicylic acid","pSalicylic acid","para-Hydroxybenzoic acid","paraHydroxybenzoic acid","Benzoic acid, p-hydroxy-","Benzoic acid, phydroxy",4-Hydroxybenzoesaeure,4Hydroxybenzoesaeure,"4
-hydroxy benzoic acid","4hydroxy benzoic acid",p-Oxybenzoe,pOxybenzoe,T2989,"4-Hydroxybenzoic acid"}

> <pdid>
PD006469

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 S   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17708

> <plate>
PLATE 004

> <well>
K12

> <supplier_cmpd_name>
TGN020

> <ctcr_id>
12190

> <supplier_cmpd_id>
T5102

> <smiles>
C1=CC(=CN=C1)C(=O)NC2=NN=CS2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TGN-020,"n-(1,3,4-thiadiazol-2-yl)nicotinamide","N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide","TGN 020","N-(1,3,4-THIADIAZOLYL)NICOTINAMIDE","N-1,3,4-Thiadiazol-2-yl-3-pyridinecarboxamide","2-(Ni
cotinamido)-1,3,4-thiadiazole",TGN020,Oprea1_621543,CHEMBL500566,SCHEMBL3178559,DTXSID00400268,"TGN 020; TGN020",BCP30169,EX-A3197,ZINC2748964,"2-Nicotinamido-1,3,4,-thiadiazole",STK425066,AKOS0023080
41,CS-W009290,HY-W008574,MCULE-5746245028,AS-62007,"TGN-020, >=98 (HPLC)",FT-0675142,"N~3~-(1,3,4-thiadiazol-2-yl)nicotinamide",S0158,ST50760903,J3.637.052A,"3-pyridyl-N-(1,3,4-thiadiazol-2-yl)carboxa
mide",F3266-0172,T5102}

> <pdid>
PD016476

> <targets>
{AQP4}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4173511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17709

> <plate>
PLATE 004

> <well>
K13

> <supplier_cmpd_name>
Palmitic acid

> <ctcr_id>
12191

> <supplier_cmpd_id>
T2908

> <smiles>
CCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ALMITIC ACI","palmitic acid","Hexadecanoic acid",57-10-3,57103,"Cetylic acid",palmitate,"n-Hexadecanoic acid","nHexadecanoic acid","Hexadecylic acid",Hydrofol,"n-Hexadecoic acid","nHexadecoic acid",
"1-Pentadecanecarboxylic acid","1Pentadecanecarboxylic acid","Palmitinic acid","Pentadecanecarboxylic acid","C16 fatty acid",hexa}

> <pdid>
PD156167

> <targets>
{Endogenous Metabolite,HSP}

> <classes>
{Metabolic Enzyme/Protease,Cell Cycle/DNA Damage}

> <pubchem_cids>
{985}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   10.3618    8.2772    0.0000 O   0  0
    8.8982    7.9487    0.0000 C   0  0
    7.8823    9.0523    0.0000 O   0  0
    8.4497    6.5165    0.0000 C   0  0
    6.9853    6.1879    0.0000 N   0  0
    6.5368    4.7556    0.0000 C   0  0
    7.5527    3.6520    0.0000 O   0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    3.1594    2.6661    0.0000 C   0  0  1  0  0  0
    2.1436    3.7697    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4428    2.2431    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 12  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 28 27  1  6
 28 21  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 32 30  1  6
 32 15  1  0
 32 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17710

> <plate>
PLATE 004

> <well>
K14

> <supplier_cmpd_name>
Glycochenodeoxycholic Acid

> <ctcr_id>
12192

> <supplier_cmpd_id>
T4588

> <smiles>
O=C(O)CNC(=O)CC[C@@H](C)[C@H]4CC[C@@H]1[C@]4(C)CC[C@@H]2[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@H]12

> <pd_targets>
{ABCB11,NR1H4,GPBAR1}

> <pathway_gtopdb>
{Transporter,"Transcription factor","Membrane receptor","Primary active transporter","Nuclear receptor","Family A G protein-coupled receptor","ATP-binding cassette","Nuclear hormone receptor subfamily
 1","Small molecule receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group H","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H
 member 4","Steroid-like ligand receptor"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","G protein-coupled receptors","ABCB subfamily","1H. Liver X receptor-like receptors","Bile acid receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Synthesi
s of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Synthesis of bile acids and
 bile salts via 27-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GLYCOCHENODEOXYCHOLIC ACID",Glycochenodeoxycholate,640-79-9,"Glycine chenodeoxycholate",GCDCA,Chenodeoxycholylglycine,UNII-451ZNJ667Y,CHEMBL1552,CHEBI:36274,451ZNJ667Y,Chenodeoxyglycocholate,"N-(3al
pha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine","Chenodeoxyglycocholic acid","Chenodeoxycholic acid glycine conjugate",GCDA,Glykochenodesoxycholsaure,"Chenoglycodeoxycholic acid",SCHEMBL236354,GTPL
4545,HY-N2334,ZINC3914812,BDBM50375590,LMST05030008,s5794,"Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-",CS-6319,DB02123,NCI60_028901,C05466,Q5572600,"N-(3alpha,7alpha-dihydrox
y-5beta-cholan-24-oyl)glycine","UNII-JIY1ILR284 component GHCZAUBVMUEKKP-GYPHWSFCSA-N","((3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino)acetic acid",T4588,"Glycochenodeoxycholic Acid"}

> <pdid>
PD008534

> <targets>
{Apoptosis,"Endogenous Metabolite"}

> <classes>
{Apoptosis,"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{12544}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17711

> <plate>
PLATE 004

> <well>
K15

> <supplier_cmpd_name>
Propionic acid

> <ctcr_id>
12193

> <supplier_cmpd_id>
T4908

> <smiles>
CCC(O)=O

> <pd_targets>
{FFAR3,FFAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Free fatty acid receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"propionic acid","Propanoic acid",79-09-4,79094,"ethylformic acid","methylacetic acid",Carboxyethane,"Ethanecarboxylic acid","Pseudoacetic acid","Metacetonic acid",Monoprop,Luprosil,Prozoin,"Propiono
ic acid","Acide propionique","Methyl acetic a",T4908,"Propionic acid"}

> <pdid>
PD007256

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1032}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17712

> <plate>
PLATE 004

> <well>
K16

> <supplier_cmpd_name>
L-Asparagine

> <ctcr_id>
11357

> <supplier_cmpd_id>
T2O2774

> <smiles>
C(C(C(=O)O)N)C(=O)N

> <pd_targets>
{FFP,THRB,KDM4E,ALDH1A1,SLC1A5,ASRGL1,SLC38A1,SLC38A2,SLC38A3,SLC38A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transferase,"Nuclear receptor",Eraser,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone receptor subfami
ly 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A member 2",Transporter}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Post-translational protein modification","Biological oxidations",SUMOylation,"Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins
","Ethanol oxidation","SUMOylation of intracellular receptors","Metabolism of amino acids and derivatives","Phenylalanine and tyrosine metabolism","Phenylalanine metabolism"}

> <broad_targets>
{GRM1,GRM5,GSR,HMGCS2,PAPOLA,PRDX2}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{3130-87-8,"Asparagine, DL-","2,4-diamino-4-oxobutanoic acid","H-Asn-OH HO","2-amino-3-carbamoylpropanoic acid",7006-34-0,NSC7891,"(-)-Asparagine; Asn; Asparamide",NSC82391,"WLN: ZV1YZVQ",H-DL-Asn-OH,
"Asparagine #",asparagin,L-(+)-Asparagine,L-.beta.-Asparagine,asparagina,Hasp,DL-Aspartamine,MFCD00008036,(+-)-Asparagine,L-Asparagine-15N2,"ASPARAGINE, DL",PubChem15167,"2-amino-succinamic acid","ASP
ARAGINE, (L)",H-DL-Asn-OH?2O,"H-D-Asn-OH . HO","DL-Aspartic acid 4-amide","(S)-2,4-diamino-4-oxobutanoic acid hydrate",SCHEMBL2308617,CHEBI:22653,DTXSID30859927,"2-amino-3-carbamoyl-propanoic acid","N
SC 7891",NSC-7891,"EINECS 221-521-1",7254AF,MFCD00064400,NSC-82391,NSC206243,STL277093,AKOS000120782,AKOS016050525,MCULE-1395307434,NE11128,"NSC 206243",NSC-206243,VC30809,AK143332,"Butanoic acid,4-di
amino-4-oxo-, (S)-",LS-12998,SY008178,SY014875,DB-020547,A0541,FT-0602581,FT-0627706,2489-EP2270018A1,2489-EP2277867A2,2489-EP2277880A1,2489-EP2280003A2,2489-EP2284178A2,2489-EP2284179A2,2489-EP228715
5A1,2489-EP2287167A1,2489-EP2289892A1,2489-EP2292088A1,2489-EP2292610A1,2489-EP2295055A2,2489-EP2295410A1,2489-EP2295550A2,2489-EP2298780A1,2489-EP2301939A1,2489-EP2305689A1,2489-EP2305808A1,2489-EP23
08828A2,2489-EP2308960A1,2489-EP2311453A1,2489-EP2316470A2,2490-EP2272972A1,2490-EP2272973A1,2490-EP2275413A1,2490-EP2277872A1,2490-EP2287156A1,A15665,C16438,AB00443949-02,130A878,4-(3-NITROANILINO)-4
-OXOBUT-2-ENOICACID,Q185906,SR-01000944855,SR-01000944855-1,Z278101788,B62F87A0-7AA2-4B41-8F86-34B7856972AA,T2O2774,L-Asparagine}

> <pdid>
PD002778

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{236}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17713

> <plate>
PLATE 004

> <well>
K17

> <supplier_cmpd_name>
3,4-Dihydroxyphenylacetic acid

> <ctcr_id>
12194

> <supplier_cmpd_id>
T4907

> <smiles>
OC(=O)CC1=CC(O)=C(O)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4Dihydroxyphenylacetic acid",102-32-9,102329,Dopac,"2-(3,4-DIHYDROXYPHENYL)ACETIC ACID","2(3,4DIHYDROXYPHENYL)ACETIC ACID","Homoprotocatechuic acid","Dopacetic acid","Benzeneacetic acid, 3,4-dihyd
roxy-","Benzeneacetic acid, 3,4dihydroxy","3,4-Dihydroxybenzeneacetic acid","3,4Dihydroxybenzeneacetic acid","Dihydroxyphenylacetic acid",(3,4-DIHYDROXYPHENYL)ACE,4DIHYDROXYPHENYL)ACE,T4907,"3,4-Dihyd
roxyphenylacetic acid"}

> <pdid>
PD002747

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{547}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17714

> <plate>
PLATE 004

> <well>
K18

> <supplier_cmpd_name>
Cytosine

> <ctcr_id>
12195

> <supplier_cmpd_id>
T4832

> <smiles>
NC1=CC=NC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cytosine,71-30-7,71307,4-Amino-2-hydroxypyrimidine,4Amino2hydroxypyrimidine,"2(1H)-Pyrimidinone, 4-amino-","2(1H)Pyrimidinone, 4amino",Cytosinimine,4-Amino-2(1H)-pyrimidinone,4Amino2(1H)pyrimidinone,
4-aminopyrimidin-2(1H)-one,4aminopyrimidin2(1H)one,6-Aminopyrimidin-2(1h)-One,6Aminopyrimidin2(1h)One,6-amino-1H-pyrimidin-2-one,6amino1Hpyrimidin2one,"2(1H)-pyrimidinone, 6-amino-","2(1H)pyrimidinone
, 6amino",Cyt,MFCD00006034,T4832,Cytosine}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{597}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17715

> <plate>
PLATE 004

> <well>
K19

> <supplier_cmpd_name>
Phenylacetic acid

> <ctcr_id>
12196

> <supplier_cmpd_id>
T4935

> <smiles>
OC(=O)CC1=CC=CC=C1

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYLACETIC ACID","Benzeneacetic acid","2-Phenylacetic acid","2Phenylacetic acid",103-82-2,103822,"Phenylethanoic acid","alpha-Toluic acid","alphaToluic acid","Acetic acid, phenyl-","Acetic acid, p
henyl",phenylacetate,"Benzenacetic acid","Benzylformic acid","Phenyllacetic acid","Benzylcarboxylic acid",T4935,"Phenylacetic acid"}

> <pdid>
PD008979

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
   11.6999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17716

> <plate>
PLATE 004

> <well>
K20

> <supplier_cmpd_name>
Spermine

> <ctcr_id>
12197

> <supplier_cmpd_id>
T3007

> <smiles>
N(CCCCNCCCN)CCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermine,71-44-3,71443,musculamine,neuridine,gerontine,Spermin,"4,9-Diaza-1,12-dodecanediamine","4,9Diaza1,12dodecanediamine","N,N'-Bis(3-aminopropyl)-1,4-butanediamine","N,N'Bis(3aminopropyl)1,4buta
nediamine",Diaminopropyltetramethylenediamine,"N,N'-Bis(3-aminopropyl)butane-1,4-diamine","N,N'Bis(3aminopropyl)butane1,4diamine","Spermine, puriss",1,4-Butanedia,4Butanedia,T3007,Spermine}

> <pdid>
PD000288

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1103}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17717

> <plate>
PLATE 004

> <well>
K21

> <supplier_cmpd_name>
Butyric  acid

> <ctcr_id>
12198

> <supplier_cmpd_id>
T3943

> <smiles>
CCCC(O)=O

> <pd_targets>
{NCE103,FFAR3,HDAC1,HDAC8,NAHY,HDAC2,HDAC3,FFAR2,SLC22A20,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Lyase,"Family A G protein-coupled receptor",Eraser,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Histone deace
tylase","SLC superfamily of solute carriers","Lipid-like ligand receptor (family A GPCR)","HDAC class I","SLC22 family of organic cation and anion transporters","Carboxylic acid receptor","Free fatty 
acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","SLC superfamily of solute carriers","Free fatty acid receptors","3.5.1.- Histone deacetylases (HDACs)","SLC
22 family of organic cation and anion transporters","Hydroxycarboxylic acid receptors","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Disorders of Developmental Biology",Mitotic,"RNA Polymerase II Transcription","GPCR ligand binding","
Disorders of Nervous System Development","M Phase","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Transcri
ptional Regulation by TP53","Free fatty acid receptors","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","Regulation of TP53 Activity","Hydroxycarboxylic acid-binding receptors","Loss o
f MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{BCHE,FFAR2,FFAR3,HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"butyric acid","butanoic acid",107-92-6,107926,"n-Butyric acid","nButyric acid","n-Butanoic acid","nButanoic acid","propylformic acid","ethylacetic acid","Butanic acid","1-propanecarboxylic acid","1p
ropanecarboxylic acid","1-Butyric acid","1Butyric acid",Buttersaeure,butanoate,"Kyselina maselna","Butyric acid (natural)",T3943,"Butyric  acid"}

> <pdid>
PD006806

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{264}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  5  1  0
 14 15  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17718

> <plate>
PLATE 004

> <well>
K22

> <supplier_cmpd_name>
N-Acetyl-D-Glucosamine

> <ctcr_id>
468

> <supplier_cmpd_id>
T4514

> <smiles>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{KLRB1A,NAGLU,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism",Mucopolysaccharidoses,"MPS IIIB - Sanfilippo syndrome B"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{acetylglucosamine,N-Acetyl-beta-D-glucosamine,NAcetylbetaDglucosamine,N-acetylglucosamine,Nacetylglucosamine,2-acetamido-2-deoxy-beta-D-glucopyranose,2acetamido2deoxybetaDglucopyranose,Beta-N-Acetylg
lucosamine,BetaNAcetylglucosamine,betaGlcNAc,CHEBI:28009,GlcNAc-beta,GlcNAcbeta,"N-Acetyl Glucosamine","NAcetyl Glucosamine",N-((2R,N((2R,3R,4R,5S,6R)-2,6R)2,4,5-trihydroxy-6-(hydrox,5trihydroxy6(hydr
ox,T4514,T4725,T4708,1500715,N-Acetyl-D-Glucosamine,N-Acetyl-D-mannosamine,N-Acetyl-D-galactosamine,ACETYLGLUCOSAMINE}

> <pdid>
PD001620

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24139}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -7.0437    6.1054    0.0000 S   0  0
   -8.5106    5.7921    0.0000 C   0  0
   -9.6263    6.7947    0.0000 O   0  0
   -8.6660    4.3002    0.0000 N   0  0
   -7.2950    3.6914    0.0000 C   0  0
   -6.9730    2.2264    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17719

> <plate>
PLATE 004

> <well>
L3

> <supplier_cmpd_name>
CAY10505

> <ctcr_id>
7730

> <supplier_cmpd_id>
T6433

> <smiles>
Fc1ccc(cc1)c2oc(cc2)\C=C/3SC(=O)NC3=O

> <pd_targets>
{IGF1R}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events triggered by IGF1R"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{CAY10505,1218777-13-9,1218777139,CHEMBL590022,"(E)-5-((5-(4-fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione","(E)5((5(4fluorophenyl)furan2yl)methylene)thiazolidine2,4dione",SCHEMBL13479680,S
CHEMBL16416080,DTXSID60360955,ZINC973810,328960-84-5,328960845,EX-A1070,EXA1070,ABP000112,BDBM50308349,STK201819,AKOS000409173,BCP9000494,CC,S2682}

> <pdid>
PD019843

> <targets>
{PI3K}

> <classes>
{}

> <pubchem_cids>
{1204893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -0.6811   -9.3430    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6061   -6.7008    0.0000 C   0  0
   -3.3604   -7.9983    0.0000 C   0  0
   -4.8612   -7.9948    0.0000 C   0  0
   -5.6077   -6.6938    0.0000 O   0  0
   -5.6151   -9.2916    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17720

> <plate>
PLATE 004

> <well>
L4

> <supplier_cmpd_name>
SU5402

> <ctcr_id>
7738

> <supplier_cmpd_id>
T6996

> <smiles>
Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O

> <pd_targets>
{FGFR1,PDGFRB,SRC,KDR,FLT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEG
FR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type V RTKs: FGF (fibroblast growth factor) recept
or family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases
","Signaling by FGFR in disease","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by VEGF","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","Signaling by NTR
K1 (TRKA)","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","VEGFR2 mediated cell pro
liferation","VEGF binds to VEGFR leading to receptor dimerization","Signaling by activated point mutants of FGFR1","Signalling to RAS","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{su5402,215543-92-3,215543923,SU-5402,SU5402,"SU 5402",3-((3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE)-2-INDOLINONE,3((3(2CARBOXYETHYL)4METHYLPYRROL2YL)METHYLENE)2INDOLINONE,3-(3-(2-Carboxyethyl
)-4-methylpyrrol-2-methylidenyl)-2-indolinone,3(3(2Carboxyethyl)4methylpyrrol2methylidenyl)2indolinone,CHEMBL89363,3-((3-(2-carboxyethyl)-4-methylpyrrol-2-yl)methylene)-2-indolinone,3((3(2carboxyethyl
)4methylpyrrol2yl)methylene)2indolinone,SY-SU-5402}

> <pdid>
PD004312

> <targets>
{FGFR}

> <classes>
{}

> <pubchem_cids>
{5289418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.0760    0.1161    0.0000 O   0  0
    7.8072    1.5919    0.0000 C   0  0
    8.8431    2.6767    0.0000 N   0  0
    6.3207    1.7923    0.0000 N   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17721

> <plate>
PLATE 004

> <well>
L5

> <supplier_cmpd_name>
INK 128

> <ctcr_id>
2906

> <supplier_cmpd_id>
T1838

> <smiles>
CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14

> <pd_targets>
{PIK3CD,MTOR,PIK3CA,PIK3C3,PIK3CB,PIK3CG,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidyl
inositol 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"Signal Transduction",Metabolism,"Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Diseases of signal transduction by 
growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Signaling by Interleukins","Generic Transcription Pathway","Signaling by FGFR in disease
","Signaling by Insulin receptor","Phospholipid metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor si
gnalling cascade","PI Metabolism","Interleukin receptor SHC signaling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","Synthesis of PIPs at the plasma membr
ane","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{1224844-38-5,1224844385,Sapanisertib,INK-128,INK128,MLN0128,"INK 128","INK 128 (MLN0128)",TAK-228,TAK228,MLN-0128,UNII-JGH0DF1U03,UNIIJGH0DF1U03,"Sapanisertib (MLN0128)",JGH0DF1U03,C15H15N7O,"Sapanis
ertib; INK128","Sapanisertib (USAN/INN)","Sapanisertib (USAN:INN)",MLS006011012,T1838,S2811}

> <pdid>
PD010560

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{45375953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8928   -3.7517    0.0000 O   0  0
   -6.4914   -3.7570    0.0000 N   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7867   -6.0105    0.0000 C   0  0
   -6.4864   -6.7579    0.0000 C   0  0
   -5.1889   -6.0056    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0920    0.7411    0.0000 O   0  0
   -9.0875   -0.7589    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 17 26  2  0
 26 27  1  0
 27 14  1  0
 27 28  2  0
 28 11  1  0
 16 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17722

> <plate>
PLATE 004

> <well>
L6

> <supplier_cmpd_name>
PD173074

> <ctcr_id>
5906

> <supplier_cmpd_id>
T2642

> <smiles>
CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3

> <pd_targets>
{FGFR2,FGFR3,FGFR1,KDR,ATM,GLA,CSK,SRC,PDGFRB,RORC,FGFR4,PDGFRA,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Hydrolase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group","Atypical protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Atypical protein kinase PIKK family","Tyrosine protein kinase Csk family","Tyrosine protein ki
nase Src family","Tyrosine protein kinase PDGFR family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Receptor kinases",Atypical,"1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Phosphatidyl inositol
 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Other PIKK family kinases","Non-receptor tyrosine kinases (nRTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Csk family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle",Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyros
ine Kinases","Cell Cycle Checkpoints","Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Signaling by VEGF","G1/S D
NA Damage Checkpoints","Sphingolipid metabolism","Oncogenic MAPK signaling","Signaling by NTRKs","PIP3 activates AKT signaling","Generic Transcription Pathway","Signaling by FGFR2 in disease","Signali
ng by FGFR3 in disease","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","p53-Dependent G1/S DNA damage checkpoint","Glycosphingolipid metabolism","Signaling by RAS mutants","Signaling by NTRK1 
(TRKA)","Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX3","FGFR2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activ
ation","VEGFR2 mediated cell proliferation","p53-Dependent G1 DNA Damage Response","Signaling downstream of RAS mutants","Signalling to ERKs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX3 Re
gulates Immune Response and Cell Migration","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","Stabilization of p53","Signalling to 
RAS","Signaling by activated point mutants of FGFR3","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,FLT1,FLT4,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{219580-11-7,219580117,PD173074,"PD 173074",PD-173074,UNII-A4TLL8634Y,UNIIA4TLL8634Y,A4TLL8634Y,CHEMBL189584,PD-0173074,PD0173074,CHEBI:63448,C28H41N7O3,MFCD08705327,2fgi,SMR000568412,"FGF/VEGF Recept
or Tyrosine Kinase Inhibitor, PD173074",PubChem22593,cc-523,cc523,MLS001074892,MLS006011,T2642,S1264}

> <pdid>
PD011036

> <targets>
{FGFR,VEGFR,Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.2827   -8.2489    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -1.9049    5.7699    0.0000 C   0  0
   -2.7505    7.0088    0.0000 C   0  0
   -4.2462    6.8959    0.0000 N   0  0
   -4.8964    5.5441    0.0000 C   0  0
   -4.0507    4.3052    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17723

> <plate>
PLATE 004

> <well>
L7

> <supplier_cmpd_name>
APY0201

> <ctcr_id>
12199

> <supplier_cmpd_id>
T2061

> <smiles>
Cc1cccc(/C=N/Nc2nc3cc(nn3c(c2)N2CCOCC2)c2ccncc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL12A,IL12B,PIKFYVE}

> <broad_moa>
{"phosphoinositide dependent kinase inhibitor"}

> <synonyms>
{APY0201,APY-0201,1232221-74-7,1232221747,AOB87346,BCP15146,ZINC199947220,T2061}

> <pdid>
PD055919

> <targets>
{PIKfyve}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{70941637}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -12.9910    1.5223    0.0000 C   0  0
  -14.2901    0.7723    0.0000 C   0  0
  -15.5891    1.5223    0.0000 C   0  0
  -16.8882    0.7723    0.0000 F   0  0
  -15.5891    3.0223    0.0000 C   0  0
  -14.2901    3.7723    0.0000 C   0  0
  -14.2901    5.2723    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 F   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
  9 30  2  0
 30  5  1  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17724

> <plate>
PLATE 004

> <well>
L8

> <supplier_cmpd_name>
KI8751

> <ctcr_id>
4784

> <supplier_cmpd_id>
T2446

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC

> <pd_targets>
{KDR,FGFR2,KIT,PDGFRA,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Tyrosine prot
ein kinase VEGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Nuclear hormone receptors","Receptor kinases","1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polyme
rase II Transcription","Signaling by VEGF","Signaling by FGFR in disease","Signaling by KIT in disease","Signaling by PDGFR in disease","Generic Transcription Pathway","VEGFA-VEGFR2 Pathway","Signalin
g by FGFR2 in disease","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX3","VEGFR2 mediated cell proliferation","FGFR2 mutant receptor activation"
,"Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX3 Regulates Immune Response and Cell Migration","Activated point mutants of FGFR2"}

> <broad_targets>
{KDR}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Ki8751,228559-41-9,228559419,"Ki 8751",Ki-8751,CHEMBL178455,C24H18F3N3O4,cc-604,cc604,MLS006011284,SCHEMBL1249562,CHEBI:92822,TERT-BUTYL2-BROMOBUTYRATE,TERTBUTYL2BROMOBUTYRATE,AOB6619,DTXSID60462145,
EX-A227,EXA227,HMS3269O17,HMS3413F19,HMS3654B19,HMS3677F19,BCP02842,ZINC1490414,ABP001020,BDB,T2446,S1363,2542,KI8751}

> <pdid>
PD003649

> <targets>
{"c-Kit | VEGFR-PDGFR",PDGFR,VEGFR,c-Kit}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{11317348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
    7.7938   -3.0152    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 N   0  0
   -6.4786   -1.4410    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.1513   -4.4224    0.0000 O   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -1.9052   -4.0817    0.0000 C   0  0
   -0.4237   -3.8808    0.0000 C   0  0
    0.4933   -5.0678    0.0000 C   0  0
   -0.0761   -6.4555    0.0000 C   0  0
    0.8414   -7.6431    0.0000 N   0  0
    2.3283   -7.4449    0.0000 C   0  0
    3.2434   -8.6334    0.0000 C   0  0
    2.6718  -10.0201    0.0000 N   0  0
    1.1850  -10.2185    0.0000 C   0  0
    0.2698   -9.0300    0.0000 C   0  0
   -1.5627   -6.6562    0.0000 C   0  0
   -2.4797   -5.4692    0.0000 C   0  0
   -2.1324   -8.0446    0.0000 C   0  0
   -1.2161   -9.2322    0.0000 F   0  0
   -3.1235   -8.1781    0.0000 F   0  0
   -2.5125   -8.9696    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2915   -2.2136    0.0000 O   0  0
   10.2915   -3.7136    0.0000 C   0  0
    8.9923   -4.4632    0.0000 O   0  0
   11.5915   -4.4636    0.0000 C   0  0
   12.8915   -3.7136    0.0000 C   0  0
   14.1915   -4.4636    0.0000 C   0  0
   15.4908   -3.7140    0.0000 O   0  0
   14.1915   -5.9636    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 20 37  1  0
 37 15  2  0
 37 38  1  0
 38 12  1  0
 38 39  2  0
 39  9  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17725

> <plate>
PLATE 004

> <well>
L9

> <supplier_cmpd_name>
BGT226

> <ctcr_id>
3387

> <supplier_cmpd_id>
T6072

> <smiles>
COc1ccc(cn1)c2ccc3ncc4N(C)C(=O)N(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPBGT22,BGT226,"NVP-BGT226 (BGT226","NVPBGT226 (BGT226",HMS3656L21,HMS3672I05,BCP03599,AK175526,T6072,S2749,NVP-BGT226,"BGT226 (NVP-BGT226)"}

> <pdid>

> <targets>
{PI3K,mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{66870970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -0.6776   -9.3422    0.0000 C   0  0
    0.3320  -10.4528    0.0000 C   0  0
   -0.1241  -11.8826    0.0000 C   0  0
   -1.5898  -12.2019    0.0000 O   0  0
    0.8848  -12.9926    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  2  0
 16 17  1  0
 16 18  1  0
 18  2  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17726

> <plate>
PLATE 004

> <well>
L10

> <supplier_cmpd_name>
Orantinib

> <ctcr_id>
6269

> <supplier_cmpd_id>
T6184

> <smiles>
Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1CCC(O)=O

> <pd_targets>
{FGFR1,PDGFRB,AURKB,KDR,FLT1,EGFR,AURKC,ZAP70,PDGFRA,FGFR2,FGFR3,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","T
yrosine protein kinase VEGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Syk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)
","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I
 RTKs: ErbB (epidermal growth factor) receptor family","Syk family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers",Mitotic,"S
ignaling by Receptor Tyrosine Kinases","Signaling by GPCR","Adaptive Immune System","Signaling by FGFR in disease","PIP3 activates AKT signaling","M Phase","Signaling by VEGF","GPCR downstream signall
ing","TCR signaling","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","G alpha 
(q) signalling events","Generation of second messenger molecules","FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","VEGFR2 mediated cell prolifera
tion","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","EGFR 
Transactivation by Gastrin"}

> <broad_targets>
{AURKA,AURKB,EGFR,FGFR1,FGFR2,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{252916-29-3,252916293,210644-62-5,210644625,"3-(4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl)-2-indolinone","3(4(2Carboxyethyl)3,5dimethylpyrrol2methylidenyl)2indolinone",Kinome_2849,Kinome28
49,Kinome-2849,"Kinome 2849",CHEMBL2007064,CHEBI:91088,HMS3244A17,HMS3244A18,HMS3244B17,HMS3654J12,BCP01984,NCGC00241113-01,NCGC0024111301,AK109508,NCI60_036760,NCI60036760,NCI60-036760,"NCI60 036760"
,T6184,S1470,Orantinib,TSU-68,"TSU-68 (SU6668, Orantinib)"}

> <pdid>
PD011179

> <targets>
{VEGFR-PDGFR,VEGFR,FGFR,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{206042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
   -0.6890    4.0818    0.0000 C   0  0
   -0.2237    5.5078    0.0000 C   0  0
   -2.1567    3.7722    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14  7  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 16 23  2  0
 23  6  1  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17727

> <plate>
PLATE 004

> <well>
L11

> <supplier_cmpd_name>
Desmethyl-VS-5584

> <ctcr_id>
12200

> <supplier_cmpd_id>
T4199

> <smiles>
Nc1ncc(c2c3ncn(C(C)C)c3nc(N3CCOCC3)n2)cn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ESMETHYLVS558,1246535-95-4,1246535954,5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine,5(9isopropyl2morpholino9Hpurin6yl)pyrimidin2amine,Desmethyl-VS-5584,DesmethylVS5584,"Desmethyl VS-558
4","Desmethyl VS5584",5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine,5(2morpholin4yl9propan2ylpurin6yl)pyrimidin2amine,5-(9-(1-Methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl)-2-pyrimidi,5
(9(1Methylethyl)2(4morpholinyl)9Hpurin6yl)2pyrimidi,T4199}

> <pdid>
PD087494

> <targets>
{mTOR,PI3K}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{70224122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17728

> <plate>
PLATE 004

> <well>
L12

> <supplier_cmpd_name>
Sorafenib

> <ctcr_id>
6031

> <supplier_cmpd_id>
T0093L

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17729

> <plate>
PLATE 004

> <well>
L13

> <supplier_cmpd_name>
VS-5584

> <ctcr_id>
12201

> <supplier_cmpd_id>
T6103

> <smiles>
CC(C)n1c(C)nc2c1nc(nc2c1cnc(N)nc1)N1CCOCC1

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CB,MTOR,PIK3CG,JAK3,JAK2,JAK1,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","Atypical protein kinase PIKK family","Tyrosine protein kinase JakA family","Atypical protein kina
se FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases",Atypical,"Receptor kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction","Gene expression (Transcription)",Metabolism,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Si
gnaling in Immune system","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Signaling by FGFR in disease","Signaling by Interleukins","Signalin
g by Insulin receptor","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Interferon Signaling","Signaling by FGFR1 in disease",Interleukin-3,"Interleuki
n-5 and GM-CSF signaling","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","PI Metabolism","Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated 
genes","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","IRS-mediated signalling","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Interleukin-15 signal
ing","Cyclin D associated events in G1","ISG15 antiviral mechanism","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Regulation of TP53 Expression and Degradation","Regulation of TP53 Deg
radation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{S558,VS-5584,VS5584,1246560-33-7,1246560337,5-(9-Isopropyl-8-methyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine,5(9Isopropyl8methyl2morpholino9Hpurin6yl)pyrimidin2amine,"VS-5584 (SB2343)","VS5584 (S
B2343)",SB2343,SB-2343,UNII-W71J4X250V,UNIIW71J4X250V,5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine,5(8methyl2morpholin4yl9propan2ylpurin6yl)pyrimidin2amine,CHEMBL3393066,W71J
4X250V,C17H22N8O,5,T6103}

> <pdid>
PD010651

> <targets>
{mTOR,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{46912230}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   14.2912    0.7774    0.0000 C   0  0
   12.9906    1.5248    0.0000 C   0  0
   11.6919    0.7725    0.0000 C   0  0
   10.3906    1.5203    0.0000 N   0  0
    9.0920    0.7681    0.0000 C   0  0
    9.0945   -0.7319    0.0000 O   0  0
    7.7907    1.5158    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 13  1  0
 26 17  1  0
 11 27  1  0
 27 28  2  0
 28  8  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17730

> <plate>
PLATE 004

> <well>
L14

> <supplier_cmpd_name>
KRN-633

> <ctcr_id>
1264

> <supplier_cmpd_id>
T6137

> <smiles>
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl

> <pd_targets>
{KDR,KIT,FLT1,FLT4,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by KIT in dise
ase","Signaling by PDGFR in disease","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","VEGF ligand-receptor interactions","Drug resistance of PDGFR mutants","VEGFR2 mediated cell proliferation"
,"Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Imatinib-resistant PDGFR mutants"}

> <broad_targets>
{FLT1,FLT4,KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{KRN-633,KRN633,286370-15-8,286370158,"KRN 633",K00589a,"1-(2-chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea","1(2chloro4(6,7dimethoxyquinazolin4yloxy)phenyl)3propylurea",CHEMBL406381,
"VEGF receptor tyrosine kinase inhibitor III",UNII-E1V875I8DX,UNIIE1V875I8DX,E1V875I8DX,1-(2-chloro-4-((6,1(2chloro4((6,7-dimethoxyquinazolin-4-y,7dimethoxyquinazolin4y,T6137,S1557}

> <pdid>
PD010972

> <targets>
{VEGFR-PDGFR}

> <classes>
{}

> <pubchem_cids>
{9549295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.0753   -1.3997    0.0000 C   0  0
    5.0512   -2.4957    0.0000 C   0  0
    5.4884   -3.9306    0.0000 C   0  0
    6.9497   -4.2694    0.0000 F   0  0
    4.4644   -5.0266    0.0000 C   0  0
    3.0032   -4.6878    0.0000 C   0  0
    2.5660   -3.2530    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -3.3305   -4.5751    0.0000 C   0  0
   -4.8134   -4.8011    0.0000 C   0  0
   -5.3592   -6.1983    0.0000 C   0  0
   -4.4221   -7.3695    0.0000 C   0  0
   -4.9679   -8.7667    0.0000 N   0  0
   -2.9392   -7.1436    0.0000 N   0  0
   -2.3934   -5.7464    0.0000 C   0  0
    4.9018   -6.4623    0.0000 S   0  0
    6.3629   -6.8020    0.0000 O   0  0
    3.8775   -7.5580    0.0000 O   0  0
    5.3384   -7.8974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  5 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17731

> <plate>
PLATE 004

> <well>
L15

> <supplier_cmpd_name>
XL388

> <ctcr_id>
3113

> <supplier_cmpd_id>
T6030

> <smiles>
Cc1c(F)c(ccc1C(=O)N2CCOc3ccc(cc3C2)c4ccc(N)nc4)S(=O)(=O)C

> <pd_targets>
{MTOR,PRKDC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","RNA Polymerase II Transcription","Innate Immune System","Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Transcriptio
nal Regulation by TP53","STING mediated induction of host immune responses","Regulation of TP53 Activity","IRF3-mediated induction of type I IFN","Regulation of TP53 Expression and Degradation","Regul
ation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{XL388,1251156-08-7,1251156087,XL-388,"XL 388",UNII-B7I5G3Z7XR,UNIIB7I5G3Z7XR,B7I5G3Z7XR,CHEMBL2333365,GTPL7973,SCHEMBL3761352,SYN1186,BCP07897,EX-A1571,EXA1571,2808AH,BDBM50429867,s7035,ZINC95550928,
AKOS024458404,CCG-269288,CCG269288,CS-1535,CS1535,SB16471,NCGC00351483-07,NCGC0035148307,NCGC00351483-09,NCGC0035148309,AC-31526,AC31526,AK,T6030,S7035}

> <pdid>
PD021598

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{59604787}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.5920    9.7216    0.0000 N   0  0
    3.0832    9.8835    0.0000 C   0  0
    3.8287   11.1851    0.0000 C   0  0
    3.6981    8.5153    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17732

> <plate>
PLATE 004

> <well>
L16

> <supplier_cmpd_name>
Cediranib

> <ctcr_id>
625

> <supplier_cmpd_id>
T2500

> <smiles>
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCCC5

> <pd_targets>
{KDR,BTK,MET,EGFR,GAK,SRC,PRKD2,STK26,DDR1,HCK,MAP4K1,MERTK,MAP4K3,ERBB2,ERN1,CSNK1E,ABL1,PDGFRB,MAP3K19,MAP4K4,DDR2,EPHA3,YES1,PTK6,PLK4,TYRO3,FGFR1,RIPK2,MAP4K2,KIT,FER,PDGFRA,SLK,BLK,ERBB4,AURKB,CS
F1R,EPHA1,LCK,TIE1,SIK2,MAPK14,LTK,TAOK3,FRK,RET,MAP2K2,MAP2K5,FGFR2,STK35,ACVR1B,AXL,EIF2AK1,FLT1,LYN,FYN,FGR,TGFBR1,FGFR3,FLT3,FLT4,MAP4K5,EPHA6,ACVR1,CHEK2,MINK1,MST1R,ABL2,EPHA8,TEK,CAMK2B,ALK,EPH
B4,EPHB6,AURKC,TNIK,TAOK2,EPHA7,STK33,FGFR4,STK3,STK4,ERBB3,SYK,STK10,TAOK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CAMK protein kinase group","STE protein kinase group","CK1 protein kinase gro
up","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Met family","Tyrosine protein kinase EGF
R family","Other protein kinase NAK family","Tyrosine protein kinase Src family","CAMK protein kinase PKD family","STE protein kinase STE20 family","Tyrosine protein kinase DDR family","Tyrosine prote
in kinase Axl family","CK1 protein kinase CK1 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","STE protein kinase STE11 family","Tyrosine protein kinase Eph family"
,"Other protein kinase PLK family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Fer family","Other protein kinase AUR family","Tyrosine protein kinas
e Tie family","CAMK protein kinase CAMK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ret family","STE protein kinase STE7 family","Other pro
tein kinase NKF4 family","TKL protein kinase STKR family","Other protein kinase PEK family","CAMK protein kinase RAD53 family","CAMK protein kinase CAMK2 family","CAMK protein kinase unique family","T
yrosine protein kinase Syk family","STE protein kinase YSK subfamily","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","CAMK protein kinase QIK 
subfamily","CMGC protein kinase p38 subfamily","STE protein kinase TAO subfamily","TKL protein kinase STKR Type 1 subfamily","Other protein kinase HRI","Tyrosine protein kinase SrcA","TKL protein kina
se STKR1","STE protein kinase MST subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Protein kinase D (PKD) family","STE20 family","Casein kinase 1 (CK1) family",
"TKL: Tyrosine kinase-like","CAMK-like (CAMKL) family","Mitogen-activated protein kinases (MAP kinases)","STE7 family","CAMK2 family","CAMK-unique family","Receptor tyrosine kinases (RTKs)","Non-recep
tor tyrosine kinases (nRTKs)","Numb-associated kinase (NAK) family","YSK subfamily","KHS subfamily","IRE family","STE20 subfamily","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting
 protein kinase (RIPK) family","SLK subfamily","Aurora kinase (Aur) family","QIK subfamily","p38 subfamily","TAO subfamily","NKF4 family","Receptor serine/threonine kinase (RSTK) family","PEK family",
"CHK1 subfamily","MST subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Tec family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I RTKs: ErbB
 (epidermal growth factor) receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Type III RTKs: PDG
FR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fer family","Type XII RTKs: TIE family of angiopoietin recep
tors","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type I receptor serine/threonine kinases","Other PEK family kinases","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Vesicle-mediated transport",Metabolism,"Programmed Cell Death","Extracellular matrix organization",Hemostasis,"Metabolism of proteins","Cell Cyc
le","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Neuronal System","Signaling by Receptor Tyrosine Kinases","Infectious disease","Nervous system developme
nt","Signaling by GPCR","Membrane Trafficking","Metabolism of lipids",Apoptosis,"Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Unfolded Protein Response (UP
R)",Mitotic,"Intracellular signaling by second messengers","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","RNA
 Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by NODAL","MAPK family signaling cascades","Signaling by Hippo","Signaling by VEGF","Leishmania infection","Axon guidan
ce","GPCR downstream signalling","trans-Golgi Network Vesicle Budding","Signaling by NTRKs","Sphingolipid metabolism","Apoptotic execution phase","HIV Infection","IRE1alpha activates chaperones","Mito
tic G2-G2/M phases","PIP3 activates AKT signaling","Cellular Senescence","Mitotic G1 phase and G1/S transition","Signaling by FGFR in disease","Toll-like Receptor Cascades","Signaling by KIT in diseas
e","Signaling by SCF-KIT","Signaling by PDGFR in disease","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Regulation of signaling by NODAL"
,"Response of EIF2AK1 (HRI) to heme deficiency","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by Insulin receptor","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by FGFR","Neut
rophil degranulation","VEGFA-VEGFR2 Pathway","Parasite infection","Semaphorin interactions","G alpha (q) signalling events","Golgi Associated Vesicle Biogenesis","Signaling by NTRK1 (TRKA)","Sphingoli
pid de novo biosynthesis","Apoptotic cleavage of cellular proteins","Host Interactions of HIV factors","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senesce
nce","EPH-Ephrin signaling","Leishmania parasite growth and survival","G1 Phase","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of KIT mutants","Drug resistance
 of PDGFR mutants","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional Regulation by VENTX","PTEN Regulation"
,"RET signaling","Signaling by FGFR2 in disease","VEGF ligand-receptor interactions","Loss of Function of SMAD2/3 in Cancer","Signaling by FGFR3 in disease","Insulin receptor signalling cascade","Tran
scriptional Regulation by TP53","Signaling by ROBO receptors","RAF/MAP kinase cascade","Signaling by FGFR4","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Sema4D in semaphorin signali
ng","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AK
T Signaling","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","FGFR1 mutant receptor activation","MyD88 casc
ade initiated on plasma membrane","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Post NMDA receptor activation
 events","Mitotic Anaphase","Regulation of PTEN stability and activity","Signalling to ERK5","FGFR2 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer","Signaling by FGFR3 point mutants in cancer","IRS-mediated signalling","Regulation of TP53 Activity","Role of ABL in ROBO-SLIT signaling","EPHB-mediated forward signal
ing","Downstream signaling of activated FGFR4","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","EGFR Transactivation by Gastrin","Signalling to RAS","Nef a
nd signal transduction","Sema4D induced cell migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis
","Signaling by activated point mutants of FGFR1","MAP kinase activation","Long-term potentiation","Separation of Sister Chromatids","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Prolonged ERK activation events","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","PI3K Cascade","Regulation of TP53 Expression and Degradation","CR
EB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FRS-mediated FGFR4 signaling","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK
 activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","Regulation of TP53 De
gradation","Ras activation upon Ca2+ influx through NMDA receptor","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSF1R,FLT1,FLT3,FLT4,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"KIT inhibitor","VEGFR inhibitor"}

> <synonyms>
{Cediranib,288383-20-0,288383200,"288383 20 0",Recentin,AZD2171,Cedirannib,"Cediranib (AZD2171)","AZD 2171",AZD-2171,"Cediranib (AZD217)",UNII-NQU9IPY4K9,UNIINQU9IPY4K9,"UNII NQU9IPY4K9","Cediranib fr
ee base",NQU9IPY4K9,ZD-2171,ZD2171,"ZD 2171","AZD-2171 maleate","AZD2171 maleate","AZD 2171 maleate",CHEMBL491473,"288383-20-0 (free base)","288383200 (free base)","288383 20 0 (free base)",NSC-732208
,NSC732208,"NSC 732208",C25H27,T2500,S1017,cediranib,Cediranib(AZD2171),CEDIRANIB}

> <pdid>
PD003639

> <targets>
{VEGFR-PDGFR,"VEGFR Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{9933475}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    5.6590    1.8298    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    7.5954    3.5619    0.0000 O   0  0
    6.5954    4.6799    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.3152    3.9975    0.0000 O   0  0
   -5.7073    5.3688    0.0000 C   0  0
   -4.2152    5.2143    0.0000 N   0  0
   -6.4593    6.6666    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17733

> <plate>
PLATE 004

> <well>
L17

> <supplier_cmpd_name>
Serabelisib

> <ctcr_id>
12202

> <supplier_cmpd_id>
T3153

> <smiles>
C1COCCN1C(=O)c1cnc2n1cc(cc2)c1cc2c(cc1)oc(n2)N

> <pd_targets>
{MTOR,PIK3CG,PIK3CD,PIK3CB,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","Signal Transduction",Disease,"RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by
 Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Phospholipid metabolism","Signaling by Interleukins","Si
gnaling by Insulin receptor","Signaling by FGFR in disease","Transcriptional Regulation by TP53","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade
","Signaling by FGFR1 in disease","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","FGFR1 mutant receptor activat
ion","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{Serabelisib,1268454-23-4,1268454234,MLN1117,MLN-1117,INK-1117,INK1117,TAK-117,TAK117,AGN-PC-0DB6FL,AGNPC0DB6FL,UNII-43J9Q56T3W,UNII43J9Q56T3W,43J9Q56T3W,"Serabelisib (INN)","MLN1117 (INK1117)","Serab
elisib (INK-1117,MLN-1117,TAK-117)","Serabelisib (INK1117,MLN1117,TAK117)",GTPL8969,CHEMBL3935857,SCHEMBL12928418,BDBM119531,BCP,T3153}

> <pdid>
PD016972

> <targets>
{PI3K,mTOR,p110¦Á,p110¦Â,p110¦Ã,p110¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{70798655}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    7.7884    1.5181    0.0000 C   0  0
    7.7988   -1.4819    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17734

> <plate>
PLATE 004

> <well>
L18

> <supplier_cmpd_name>
NVP-ACC789

> <ctcr_id>
12203

> <supplier_cmpd_id>
T3463

> <smiles>
c1(nnc(c2ccccc12)Cc1ccncc1)Nc1cc(c(cc1)C)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPACC78,300842-64-2,300842642,NVP-ACC789,NVPACC789,ACC-789,ACC789,N-(3-bromo-4-methylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,N(3bromo4methylphenyl)4(pyridin4ylmethyl)phthalazin1amine,NVP-ACC
-789,ACC-789;ZK202650,ACC789;ZK202650,N-(3-Bromo-4-methylphenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine,N(3Bromo4methylphenyl)4(4pyridinylmethyl)1phthalazinamine,SCHEMBL1652070,DTXSID80426082,ZINC603
071,B,T3463}

> <pdid>
PD064141

> <targets>
{VEGFR,PDGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{6918616}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    7.3442    3.9074    0.0000 N   0  0
    8.0928    5.2082    0.0000 C   0  0
    7.3405    6.5059    0.0000 O   0  0
    9.5936    5.2113    0.0000 C   0  0
   10.3421    6.5121    0.0000 C   0  0
   11.8430    6.5152    0.0000 C   0  0
   12.5952    5.2175    0.0000 O   0  0
   12.5915    7.8160    0.0000 C   0  0
   14.0923    7.8191    0.0000 C   0  0
   14.8405    9.1192    0.0000 C   0  0
   14.8446    6.5214    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 N   0  0
   -6.3128   -0.5034    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
 23 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17735

> <plate>
PLATE 004

> <well>
L19

> <supplier_cmpd_name>
CNX-1351

> <ctcr_id>
11410

> <supplier_cmpd_id>
T2256

> <smiles>
C1CN(CCN1C(=O)CCC(=O)C=C(C)C)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1

> <pd_targets>
{PIK3CD,PIK3CG,PIK3CA,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Signal Transduction","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers
","Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Phospholipid metabolism","Signaling by FGFR in disease","Signaling by Insulin receptor",Interleukin-3,"Interleukin-5 and GM-CSF 
signaling","PI Metabolism","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor 
activation","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NX135,CNX-1351,CNX1351,1276105-89-5,1276105895,CHEMBL2316958,SCHEMBL1497679,AOB4441,EX-A447,EXA447,BCP07947,ABP001113,BDBM50426176,MFCD25976872,ZINC95593683,AKOS026750395,CS-3610,CS3610,DA-34965,DA34
965,HY-16596,HY16596,B5821,FT-0700154,FT0700154,A13879,Q27462003,T2256}

> <pdid>
PD012412

> <targets>
{PI3K¦Á,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{58441401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.7947   -3.0293    0.0000 C   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 16 28  2  0
 28 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17736

> <plate>
PLATE 004

> <well>
L20

> <supplier_cmpd_name>
Axitinib

> <ctcr_id>
4551

> <supplier_cmpd_id>
T1452

> <smiles>
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2

> <pd_targets>
{MARK2,MAP3K20,CDK2,FLT1,PDPK1,DCLK1,ALK,AXL,LCK,SRPK1,TYK2,PKN2,STK3,TBK1,CSNK2A1,PDGFRA,CAMK2D,NTRK2,MAP4K5,RET,PRKAA1,PDGFRB,IRAK1,PAK4,MAP4K2,TSSK1B,IKBKE,BRSK1,RPS6KA3,MAP4K4,MET,KIT,AURKA,BLK,MK
NK2,SLK,PLK4,PHKG2,LYN,FGFR1,CSF1R,MAPK14,LIMK1,ABL1,FLT4,FGFR3,MST1R,CAMK2G,RPS6KB1,LRRK2,ROCK2,KDR,AURKB,MARK3,MINK1,GAK,MAP3K4,FLT3,HUNK,AAK1,TNIK,GRK4,BMPR1B,DDR2,MAPK8,JAK3,EGFR,STK4,RIPK1,NUAK2,
YES1,TESK1,SRPK3,MAP3K9,ACVR2B,ULK2,BMP2K,MAP3K19,ANKK1,MYLK3,CAMKK2,RIPK2,EIF2AK2,MAP4K3,STK16,DDR1,CDKL2,AURKC,CSNK2A2,TIE1,CDK16,RIPK4,FGFR2,CDC42BPB,ABL2,JAK2,MYO3A,SIK1,RIOK3,MAP2K1,TTK,MAPK10,RO
S1,TNK1,MAP4K1,MAP2K2,RIOK1,MYLK2,MERTK,ULK3,TXK,MAP3K12,MAP2K5,STK10,MAP3K3,FGR,CSK,CAMKK1,EPHB6,NTRK1,TEK,ITK,TNK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","STE prot
ein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","TKL protein kinase MLK family","CMGC protein kinase CDK family","Tyrosine protein kin
ase VEGFR family","AGC protein kinase PDK1 subfamily","CAMK protein kinase DCAMK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","CM
GC protein kinase SRPK family","Tyrosine protein kinase JakA family","AGC protein kinase PKN family","STE protein kinase STE20 family","Other protein kinase IKK family","Other protein kinase CK2 famil
y","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","TKL protein kinase IRAK family","CAMK protein ki
nase TSSK family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","Other protein kinase AUR family","CAMK protein kinase MAPKAPK family","Other protein kinase PLK family","CAMK pr
otein kinase PHk family","Tyrosine protein kinase FGFR family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family",
"AGC protein kinase DMPK family","Other protein kinase NAK family","STE protein kinase STE11 family","AGC protein kinase GRK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase EGFR 
family","TKL protein kinase RIPK family","Other protein kinase ULK family","CAMK protein kinase MLCK family","Other protein kinase CAMKK family","Other protein kinase PEK family","CMGC protein kinase 
CDKL family","Tyrosine protein kinase Tie family","Atypical protein kinase RIO family","STE protein kinase STE7 family","Other protein kinase TTK family","Tyrosine protein kinase Sev family","Tyrosine
 protein kinase Ack family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Csk family","CAMK protein kinase MARK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 
subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase PAKB subfamily","CA
MK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","STE protein kinase SLK subfamily","CMGC protein kinase p38 
subfamily","TKL protein kinase LIMK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase JNK subfamily","CAMK prote
in kinase NuaK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfamily","Other protein kinase PKR","CMGC protein kinase TAIRE sub
family","AGC protein kinase GEK subfamily","STE protein kinase NinaC subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO3 subfamily","Atypical protein kinase RIO1 subfamily","S
TE protein kinase MEKK2"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","TK
: Tyrosine kinase","PDK1 family","DCAMKL family","SRPK family","Protein kinase N (PKN) family","STE20 family","Other protein kinases","CAMK2 family","Testis specific kinase (TSSK) family","RSK family"
,"MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","STE11 family","G protein-coupled receptor kinases
 (GRKs)","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent kinase-like (CDKL) family","RIO family","STE7 family","MARK subfamily","Mixed Lineage Kinase (MLK) family","CDK1 subfamily","Recept
or tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","IKK family","Casein kinase 2 (CK2) family","KHS subfamily","AMPK subfamily","Interleukin-1 receptor-associated kina
se (IRAK) family","PAKB subfamily","BRSK subfamily","RSK subfamily","MSN subfamily","Aurora kinase (Aur) family","MKN subfamily","SLK subfamily","Polo-like kinase (PLK) family","p38 subfamily","LIM do
main kinase (LISK) family","p70 subfamily","Leucine-rich repeat kinase (LRRK) family","Rho kinase","Numb-associated kinase (NAK) family","HUNK subfamily","NAK family","GRK4 subfamily","Receptor serine
/threonine kinase (RSTK) family","JNK subfamily","Receptor interacting protein kinase (RIPK) family","NuaK subfamily","Unc-51-like kinase (ULK) family","STE20 subfamily","CAMKK family","PEK family","T
AIRE subfamily","GEK subfamily","NinaC subfamily","QIK subfamily","RIO3 subfamily","TTK family","RIO1 subfamily","MLK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type V RTKs: FGF (fibroblast growth fa
ctor) receptor family","LIMK subfamily","Abl family","Type I receptor serine/threonine kinases","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","TESK subfamily","Type II receptor serine/threonine kinases","Meta subfamily","Other PEK family kinases","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Ac
k family","Tec family","LZK subfamily","Csk family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"Immune System","Neuronal System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle",Metabolism,"Vesicle-med
iated transport","Extracellular matrix organization","Cell-Cell communication","Circadian Clock","Metabolism of RNA",Hemostasis,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinase
s","Infectious disease","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Signaling by Hippo","Innate Immune System","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Transmission across Chemical Synapses","Nervous system development","Intracellular signaling by second messengers","Cellular responses to stress",Mitotic,"Metabolism of carbohydrates"
,"MTOR signalling","Signaling by Non-Receptor Tyrosine Kinases","Membrane Trafficking","Signaling by GPCR","Signaling by TGFB family members","Non-integrin membrane-ECM interactions","Cell junction or
ganization","Signaling by NODAL","rRNA processing","Cell surface interactions at the vascular wall","Signaling by Hedgehog","MAPK family signaling cascades","Adaptive Immune System","Generic Transcrip
tion Pathway","Signaling by VEGF","HIV Infection","Interferon Signaling","RHO GTPase Effectors","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynapt
ic signal transmission","Signaling by NTRKs","Axon guidance","PIP3 activates AKT signaling","Cellular Senescence","Signaling by KIT in disease","Mitotic G2-G2/M phases","Glycogen metabolism","Leishman
ia infection","Signaling by FGFR in disease","Signaling by MST1","mTORC1-mediated signalling","Signaling by PTK6","M Phase","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Signaling 
by Insulin receptor","Clathrin-mediated endocytosis","GPCR downstream signalling","Signaling by BMP","Signaling by Interleukins","Cell-extracellular matrix interactions","Regulation of signaling by NO
DAL","Influenza Infection","Mitotic G1 phase and G1/S transition","rRNA processing in the nucleus and cytosol","Hedgehog 'on' state","Fc epsilon receptor (FCERI) signaling","Neutrophil degranulation",
"MAPK1/MAPK3 signaling","TCR signaling","Transcriptional Regulation by TP53","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Interferon alpha/beta signal
ing","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","RET signal
ing","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Signaling by ROBO receptors","Oxidative Stress Induced Senescence","Semaphorin interactions","Drug resistance 
of KIT mutants","Transcriptional regulation by RUNX1","G2/M Transition","Glycogen breakdown (glycogenolysis)","Leishmania parasite growth and survival","Signaling by FGFR1 in disease","Transcriptional
 Regulation by VENTX","Parasite infection","Signaling by FGFR3 in disease","PTK6 promotes HIF1A stabilization","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","Golgi Associated Vesicle Bio
genesis","Insulin receptor signalling cascade","Cargo recognition for clathrin-mediated endocytosis","G alpha (i) signalling events","Interleukin-2 family signaling","G alpha (q) signalling events","R
egulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Signaling by FGFR2 in disease","G1 Phase","Major pathway of rRNA processing 
in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Interleukin-1 family signaling","EPH-Ephrin signaling","RAF/MAP kinase cascade","Generation of second messenger molecules","Regulation
 of TP53 Activity","VEGF binds to VEGFR leading to receptor dimerization","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of IFNA signaling","MyD88-independent TLR4 cascade
","Imatinib-resistant PDGFR mutants","Post NMDA receptor activation events","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane"
,"Activation of RAC1","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Centrosome maturation","Anti-inflammatory r
esponse favouring Leishmania parasite infection","FGFR1 mutant receptor activation","Leishmania phagocytosis","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Mitotic
 Anaphase","Signaling downstream of RAS mutants","IRS-mediated signalling","Visual phototransduction","Interleukin-15 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Inhibition of PKR",
"FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT signaling","Cyclin D associated events in G1","Signalling to ERKs","Signalling to ERK5","Interleukin-1 signaling","EPHB-mediated forward si
gnaling","Regulation of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Regula
tion of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","MAP kinase activation","Sema4D medi
ated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Signaling by activated point
 mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","FGFR3 mutant receptor activation","Separation of Sister Chromatids","PI3K Cascade","The phot
otransduction cascade","EGFR Transactivation by Gastrin","Activation of AMPK downstream of NMDARs","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream o
f NMDARs","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Ras activation upon Ca2+ influx through NMDA receptor","activated 
TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Signaling by activated point mutants of FGFR3",Inactivation,"recovery 
and regulation of the phototransduction cascade","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","ARMS-mediated activation","CREB phosphorylation","Activation of the AP-1 family 
of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-methyl-2-((3-(2-(2-pyridinyl)ethenyl)-1H-indazol-6-yl)thio)benzamide,Nmethyl2((3(2(2pyridinyl)ethenyl)1Hindazol6yl)thio)benzamide,Kinome_3641,Kinome3641,Kinome-3641,"Kinome 3641","Axitinib-(13C,d3)
","Axitinib(13C,d3)",CHEMBL1988437,HMS3244B04,HMS3244B08,HMS3244B12,HMS3654I03,HMS3674G15,1261432-00-1,1261432001,ANW-61822,ANW61822,AKOS030228495,NCGC00241108-03,NCGC0024110803,AK106979,FT-0659483,FT
0659483,Q,T1452,S1005,Axitinib,AXITINIB}

> <pdid>
PD003216

> <targets>
{VEGFR-PDGFR,KIT,VEGFR1/2/3,PDGFR}

> <classes>
{}

> <pubchem_cids>
{3086685}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    7.7969   -1.5132    0.0000 S   0  0
    7.7919   -3.0132    0.0000 O   0  0
    6.4955   -2.2591    0.0000 O   0  0
    6.4994   -0.7589    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 O   0  0
   -4.6588   -2.9478    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5929   -4.6844    0.0000 C   0  0
    9.0994   -0.7675    0.0000 C   0  0
   10.3957   -1.5223    0.0000 C   0  0
   11.6974   -0.7770    0.0000 C   0  0
   11.7029    0.7230    0.0000 C   0  0
   10.4066    1.4777    0.0000 C   0  0
    9.1048    0.7325    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17737

> <plate>
PLATE 004

> <well>
L21

> <supplier_cmpd_name>
HS-173

> <ctcr_id>
11411

> <supplier_cmpd_id>
T2308

> <smiles>
S(=O)(=O)(Nc1cc(cnc1)c1ccc2n(c1)c(cn2)C(=O)OCC)c1ccccc1

> <pd_targets>
{PIK3CB,PIK3CA,PIK3CD,PIK3R1,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling 
by Insulin receptor","Signaling by FGFR in disease","Phospholipid metabolism","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","PI Metabolism","IRS-mediated signalling","FGFR1 mut
ant receptor activation","Synthesis of PIPs at the plasma membrane","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S17,HS-173,HS173,1276110-06-5,1276110065,CHEMBL1765463,"HS 173",GTPL8243,SCHEMBL20768095,AOB6845,EX-A320,EXA320,HMS3653I16,BCP09225,2465AH,BDBM50341493,MFCD28023584,s7356,ZINC71319188,AKOS026750419,A
CN-053037,ACN053037,CCG-268913,CCG268913,CS-6015,CS6015,SB19242,NCGC00386329-02,NCGC0038632902,AK474032,AS-74644,AS74644,T2308}

> <pdid>
PD010339

> <targets>
{PI3K,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{52936849}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   11.6990   -0.7503    0.0000 C   0  0
   10.3985   -1.4977    0.0000 N   0  0
    9.0998   -0.7454    0.0000 C   0  0
    9.1023    0.7546    0.0000 O   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 Cl  0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 10  1  0
 26 22  2  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17738

> <plate>
PLATE 004

> <well>
L22

> <supplier_cmpd_name>
Telatinib

> <ctcr_id>
4687

> <supplier_cmpd_id>
T6166

> <smiles>
CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c4ccoc24)ccn1

> <pd_targets>
{KDR,FLT4,PDGFRB,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth factor receptors and second messengers
","Signaling by VEGF","PIP3 activates AKT signaling","Signaling by KIT in disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Drug resist
ance of KIT mutants","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants"}

> <broad_targets>
{KDR}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Telatinib,332012-40-5,332012405,"332012 40 5","Bay 57-9352","Bay 579352","Bay 57 9352","Telatinib (BAY 57-9352)","Telatinib (BAY 579352)","Telatinib (BAY 57 9352)",UNII-18P7197Q7J,UNII18P7197Q7J,"UNI
I 18P7197Q7J",BAY-579352,BAY579352,"BAY 579352",T6166,S2231}

> <pdid>
PD010812

> <targets>
{VEGFR,PDGFR,c-Kit}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9808844}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17739

> <plate>
PLATE 004

> <well>
M3

> <supplier_cmpd_name>
Fumaric acid

> <ctcr_id>
12204

> <supplier_cmpd_id>
T3763

> <smiles>
C(=C/C(=O)O)\C(=O)O

> <pd_targets>
{TSHR,SUCNR1,TP53,EGLN1,NAHY}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Glycohormone receptor","Carboxylic acid 
receptor","Succinate receptor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Succinate receptor",Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR","Cell Cycle Checkpoints","Leishmania infection","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Leishma
nia parasite growth and survival","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA 
Damage Response","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Cellular responses to external stimuli","Cellular r
esponses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UMARIC ACI","fumaric acid",110-17-8,110178,"2-Butenedioic acid","2Butenedioic acid","trans-Butenedioic acid","transButenedioic acid","Allomaleic acid","Boletic acid",fumarate,"(2E)-but-2-enedioic ac
id","(2E)but2enedioic acid","Lichenic acid","Tumaric acid","trans-2-Butenedioic acid","trans2Butenedioic acid","trans-1,2-Ethylenedicarboxylic acid","trans1,2Ethylenedicarboxylic acid",Allo}

> <pdid>
PD013819

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{444972}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17740

> <plate>
PLATE 004

> <well>
M4

> <supplier_cmpd_name>
2-Amino-1-phenylethanol

> <ctcr_id>
12205

> <supplier_cmpd_id>
T4873

> <smiles>
NCC(O)C1=CC=CC=C1

> <pd_targets>
{PNMT}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of amine-derived hormones","Catecholamine biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMINO1PHENYLETHANO,2-Amino-1-phenylethanol,2Amino1phenylethanol,phenylethanolamine,7568-93-6,7568936,2-Hydroxy-2-phenylethylamine,2Hydroxy2phenylethylamine,Bisnorephedrine,Phenethanolamine,beta-Hydro
xyphenethylamine,betaHydroxyphenethylamine,2-Phenyl-2-hydroxyethylamine,2Phenyl2hydroxyethylamine,"alpha-(Aminomethyl)benzyl alcohol","alpha(Aminomethyl)benzyl alcohol",beta-Phenethanolamine,betaPhene
thanolamine,2-,2,T1346,T4873,"1-Phenyl-1,2-ethanediol"}

> <pdid>
PD016071

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17741

> <plate>
PLATE 004

> <well>
M5

> <supplier_cmpd_name>
1,4-Diaminobutane

> <ctcr_id>
12206

> <supplier_cmpd_id>
T4865

> <smiles>
NCCCCN

> <pd_targets>
{NFKB1,KCNJ2,KCNJ4}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Voltage-gated ion channel","Potassium channels","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Immune System","Neuronal System","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Interleukin-1 family signaling","GABA receptor activation","Interleukin-1 signaling","GABA B receptor activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","
Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{MAN1B1,PLA2G2A,PLA2G2E}

> <broad_moa>
{"benzodiazepine receptor agonist","gamma hydroxybutyric acid agonist"}

> <synonyms>
{"1,4-diaminobutane","1,4diaminobutane","1,4-butanediamine","1,4butanediamine","butane-1,4-diamine","butane1,4diamine",110-60-1,110601,tetramethylenediamine,Butylenediamine,Putrescin,"1,4-Butylenediam
ine","1,4Butylenediamine",Tetramethyldiamine,"1,4-Tetramethylenediamine","1,4Tetramethylenediamine",putrescina,Putreszin,Tetramethylendiamin,UNII-V10TVZ52E,UNIIV10TVZ52E,T4865,"1,4-Diaminobutane"}

> <pdid>
PD008271

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1045}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17742

> <plate>
PLATE 004

> <well>
M6

> <supplier_cmpd_name>
L-(-)-Arabitol

> <ctcr_id>
1845

> <supplier_cmpd_id>
T4894

> <smiles>
OCC(O)C(O)C(O)CO

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{Pentitol,D-Arabitol,DArabitol,"pentane-1,2,3,4,5-pentol","pentane1,2,3,4,5pentol",arabitol(d),"Arabinitol, D-","Arabinitol, D",Adonitol;Adonite,"Arabitol, D-","Arabitol, D",NSC16868,NSC25288,"Arabini
tol, L-","Arabinitol, L",16277-71-7,16277717,"a pentitol",Arabinitol-,Arabinitol,NSC-25283,NSC25283,"Adonitol solution",DL-Xylitol,DLXylitol,"Pentitol #",NCGC00095537-0,NCGC000955370,T0589,T4894,T6640
,310002,211539,S2612,Xylitol,L-(-)-Arabitol,Ribitol,ADONITOL,ARABITOL(D)}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{"",Others}

> <pubchem_cids>
{827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17743

> <plate>
PLATE 004

> <well>
M7

> <supplier_cmpd_name>
Glutaric acid

> <ctcr_id>
13804

> <supplier_cmpd_id>
T4794

> <smiles>
COC(=O)CCCC(O)=O

> <pd_targets>
{TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ONOMETHYL GLUTARAT","5-Methoxy-5-oxopentanoic acid","5Methoxy5oxopentanoic acid",1501-27-5,1501275,"Monomethyl glutarate","Methyl hydrogen glutarate","mono-Methyl glutarate","monoMethyl glutarate","
monomethyl glutaric acid","Glutaric Acid Monomethyl Ester","4-Methoxycarbonylbutanoic acid","4Methoxycarbonylbutanoic acid","Glutaric acid",monom,T4764}

> <pdid>
PD124076

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73917}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17744

> <plate>
PLATE 004

> <well>
M8

> <supplier_cmpd_name>
Isobutyric acid

> <ctcr_id>
12208

> <supplier_cmpd_id>
T4769

> <smiles>
CC(C)C(O)=O

> <pd_targets>
{FFAR3,FFAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Free fatty acid receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ISOBUTYRIC ACID","2-Methylpropanoic acid","2Methylpropanoic acid",79-31-2,79312,"Isobutanoic acid","2-Methylpropionic acid","2Methylpropionic acid","Propanoic acid, 2-methyl-","Propanoic acid, 2meth
yl","Dimethylacetic acid","Isopropylformic acid","Iso-butyric acid","Isobutyric acid",Isobutyrate,"Cenex RP b2","alpha-Methylpropanoic a","alphaMethylpropanoic a",T4769}

> <pdid>
PD007891

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6590}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5025    0.0000 C   0  0
   10.4028   -4.5016    0.0000 C   0  0
   10.4042   -6.0025    0.0000 C   0  0
   11.7042   -6.7525    0.0000 C   0  0
   11.7056   -8.2533    0.0000 C   0  0
   13.0056   -9.0033    0.0000 C   0  0
   14.3042   -8.2525    0.0000 C   0  0
   13.0070  -10.5041    0.0000 C   0  0
   14.3070  -11.2541    0.0000 C   0  0
   14.3085  -12.7549    0.0000 C   0  0
   15.6084  -13.5049    0.0000 C   0  0
   16.9070  -12.7541    0.0000 C   0  0
   15.6099  -15.0058    0.0000 C   0  0
   16.9099  -15.7558    0.0000 C   0  0
   16.9113  -17.2566    0.0000 C   0  0
   18.2113  -18.0066    0.0000 C   0  0
   18.2127  -19.5066    0.0000 C   0  0
   19.5098  -17.2558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17745

> <plate>
PLATE 004

> <well>
M9

> <supplier_cmpd_name>
Squalene

> <ctcr_id>
12209

> <supplier_cmpd_id>
T4749

> <smiles>
CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <pd_targets>
{KMT2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(E,E,E,E)-Squalene","(E,E,E,E)Squalene",Spinacen,Squalen,"Nikko Squalane EX",7683-64-9,7683649,hydrosqualene,ZINC6920409,111E024,T4749,Squalene}

> <pdid>
PD014521

> <targets>
{Endogenous Metabolite,Fungal,Reactive Oxygen Species}

> <classes>
{Metabolic Enzyme/Protease,Anti-infection,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{11975273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17746

> <plate>
PLATE 004

> <well>
M10

> <supplier_cmpd_name>
L-(+)-Lactic acid

> <ctcr_id>
12210

> <supplier_cmpd_id>
T4845

> <smiles>
C[C@H](O)C(O)=O

> <pd_targets>
{HCAR1,TDP1,GPRC6A,ABAT,TP53,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP1A2,FFP,NCE103}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor",Enzyme,Hydrolase,"Family C G protein-c
oupled receptor",Transferase,"Transcription factor","Ion channel","Ligand-gated ion channel","Cytochrome P450","Ionotropic glutamate receptor","Cytochrome P450 family 1","NMDA receptor","Cytochrome P4
50 family 1A","Cytochrome P450 1A1",Lyase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,"GABA turnover","Orphan and other 7TM receptors","Class C Orphans","Ion channels","Cytochrome P450","Ligand-gated io
n channels","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors","DNA Repair","Neuronal System","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Nonhomologous End-Joining (NHEJ)","GPCR downstream signalling","Neurotransmitter release cycle","G alpha (q) signalling events","GABA synthesis",rel
ease,"reuptake and degradation","Degradation of GABA","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Respon
se","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic 
signal transmission","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AARS,AARS2,ABAT,AGXT,AGXT2,GPRC6A,GPT,GPT2,KYNU,NFS1,PHYKPL,SLC1A4,SLC36A1,SLC7A8}

> <broad_moa>
{}

> <synonyms>
{"(+)LACTIC ACI","(+) LACTIC ACI",UNII-W92NDP347A,UNIIW92NDP347A,"UNII W92NDP347A",L(+)-2-Hydroxypropionsaeure,L(+)2Hydroxypropionsaeure,"L(+) 2 Hydroxypropionsaeure","L-Lactic acid","LLactic acid","L
 Lactic acid",79-33-4,79334,"79 33 4",T4811,T4845,TJO2729,D-Alanine,"L-(+)-Lactic acid",alanine}

> <pdid>
PD007416

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{107689}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17747

> <plate>
PLATE 004

> <well>
M11

> <supplier_cmpd_name>
N,N-Dimethylglycine

> <ctcr_id>
12211

> <supplier_cmpd_id>
T4120

> <smiles>
CN(C)CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N,Ndimethylglycine",1118-68-9,1118689,dimethylglycine,"2-(dimethylamino)acetic acid","2(dimethylamino)acetic acid","glycine, N,N-dimethyl-","glycine, N,Ndimethyl","(Dimethylamino)acetic acid","N,N-D
imethylaminoacetic acid","N,NDimethylaminoacetic acid",N-Methylsarcosine,NMethylsarcosine,"N,N-Dimethyl Glycine","N,NDimethyl Glycine",UNII-7797M4CPPA,UNII7797M4CPPA,MFCD00004283,"BRN 1700261",dime,T4
120,"N,N-Dimethylglycine"}

> <pdid>
PD008568

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{673}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -2.1641   -3.7567    0.0000 C   0  0
   -0.6972   -4.0700    0.0000 C   0  0
   -0.2353   -5.4980    0.0000 C   0  0
   -1.2403   -6.6126    0.0000 C   0  0
   -0.7784   -8.0406    0.0000 C   0  0
   -1.7834   -9.1552    0.0000 C   0  0
   -1.3217  -10.5824    0.0000 C   0  0
   -3.2503   -8.8419    0.0000 C   0  0
    0.3061   -2.9572    0.0000 C   0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17748

> <plate>
PLATE 004

> <well>
M12

> <supplier_cmpd_name>
LANOSTEROL

> <ctcr_id>
4960

> <supplier_cmpd_id>
T4970

> <smiles>
CC(CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3

> <pd_targets>
{CRYAB}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum3_001278,Spectrum3001278,Spectrum3-001278,"Spectrum3 001278",Spectrum4_001585,Spectrum4001585,Spectrum4-001585,"Spectrum4 001585",BSPBio_002876,BSPBio002876,BSPBio-002876,"BSPBio 002876",KBio
GR_002170,KBioGR002170,KBioGR-002170,"KBioGR 002170",KBio3_002376,KBio3002376,KBio3-002376,"KBio3 002376",CCG-214726,CCG214726,NCGC00178413-01,NCGC0017841301,T4970,240470,LANOSTEROL}

> <pdid>
PD002084

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6710749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17749

> <plate>
PLATE 004

> <well>
M13

> <supplier_cmpd_name>
Elaidic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4740

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5085    1.7164    0.0000 C   0  0
   -4.0753    1.6201    0.0000 C   0  0
   -4.6852    2.9904    0.0000 N   0  0
   -3.5650    4.0900    0.0000 C   0  0
   -3.4082    5.5818    0.0000 C   0  0
   -4.6218    6.4634    0.0000 C   0  0
   -2.0380    6.1919    0.0000 C   0  0
   -1.8812    7.6837    0.0000 O   0  0
   -0.8244    5.3103    0.0000 C   0  0
    0.5460    5.9203    0.0000 O   0  0
   -0.9815    3.8184    0.0000 C   0  0
   -2.3518    3.2082    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  3
 20  9  1  0
 20 12  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17750

> <plate>
PLATE 004

> <well>
M14

> <supplier_cmpd_name>
Melanin

> <ctcr_id>
12212

> <supplier_cmpd_id>
T4926

> <smiles>
CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Melanin,8049-97-6,8049976,Phaeomelanins,GTPL5415,CHEMBL4283875,CHEBI:89634,DTXSID301001278,FT-0628190,FT0628190,Q27084224,"3,8-Dimethyl-2,7-dihydrobenzo(1,2,3-cd:4,5,6-c'd')diindole-4,5,9,10-tetrone"
,"3,8Dimethyl2,7dihydrobenzo(1,2,3cd:4,5,6c'd')diindole4,5,9,10tetrone",T4926}

> <pdid>
PD051026

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6325610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17751

> <plate>
PLATE 004

> <well>
M15

> <supplier_cmpd_name>
Erucic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4867

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28  8  1  0
 28 11  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17752

> <plate>
PLATE 004

> <well>
M16

> <supplier_cmpd_name>
Cholic Acid

> <ctcr_id>
1127

> <supplier_cmpd_id>
T2963

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{GPBAR1,NR1H4,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Nuclear hormone recept
or subfamily 1","Cysteine protease","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine protease CA clan","Cytochrome P450 
family 3A","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Bile acid receptor","1H. Liver X receptor-like receptors","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth 
and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Bio
synthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{ADH1C,CES1,COX4I1,COX5A,COX5B,COX6A2,COX6B1,COX6C,COX7A1,COX7B,COX7C,COX8A,ESRRG,FABP6,FECH,GPBAR1,MT-CO1,MT-CO2,MT-CO3,PLA2G1B}

> <broad_moa>
{"bile acid"}

> <synonyms>
{Spectrum_001167,Spectrum001167,Spectrum-001167,"Spectrum 001167",SpecPlus_000577,SpecPlus000577,SpecPlus-000577,"SpecPlus 000577",Spectrum2_000604,Spectrum2000604,Spectrum2-000604,"Spectrum2 000604",
Spectrum3_000632,Spectrum3000632,Spectrum3-000632,"Spectrum3 000632",Spectrum4_001887,Spectrum4001887,Spectrum4-001887,"Spectrum4 001887",Spectrum5_000514,Spectrum5000514,Spectrum5-000514,"Spectrum5 0
00514",BSPBio_002224,BSPBio002224,BSPBio-002224,"BSPBio 002224",KBioGR_002418,KBioGR002418,KBioGR-002418,"KBioGR 002418",KBioSS_001647,KBioSS001647,KBioSS-001647,"KBioSS 001647",DivK1c_006673,DivK1c00
6673,DivK1c-006673,"DivK1c 006673",SPECTRUM1500840,SPBio_000508,SPBio000508,SPBio-000508,"SPBio 000508",SCHEMBL13673287,KBio1_001617,KBio1001617,KBio1-001617,"KBio1 001617",KBio2_001647,KBio2001647,KB
io2-001647,"KBio2 001647",KBio2_004215,KBio2004215,KBio2-004215,"KBio2 004215",K,T2963,1500840,"Cholic Acid","CHOLIC ACID"}

> <pdid>
PD001558

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708709}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  2  0  0  0
   -2.4129   -6.4199    0.0000 C   0  0
   -0.9255   -6.6137    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0  1  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0  1  0  0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 10  1  0
 17 18  1  1
  9 19  1  0
 19  6  2  0
 19 20  1  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17753

> <plate>
PLATE 004

> <well>
M17

> <supplier_cmpd_name>
Guanosine

> <ctcr_id>
7217

> <supplier_cmpd_id>
T6523

> <smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"purine antagonist"}

> <synonyms>
{S2439,Guanosine}

> <pdid>
PD126711

> <targets>
{Others,Endogenous Metabolite,HSV}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6802}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17754

> <plate>
PLATE 004

> <well>
M18

> <supplier_cmpd_name>
Deoxycholic acid

> <ctcr_id>
5839

> <supplier_cmpd_id>
T2965

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{FPR1,GPBAR1,KSI,NR1H4,SLC10A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Transporter,Protease,"Family A G protein-coupled receptor",Isomerase,"Nuclear receptor","Electrochemical transporter","Cysteine protease","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cysteine protease CA clan","N-formyl methionyl peptide re
ceptor","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","SLC10 family of sodium-bile acid co-transporters","Cysteine protease C1A family","Steroid-like liga
nd receptor","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Formylpeptide receptors","Bile acid receptor","1H. Liver X receptor-like recepto
rs","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Infectious disease","Metabolism of lipids","GPCR ligand binding","Leishmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","S
ynthesis of bile acids and bile salts","Recycling of bile acids and salts","Formyl peptide receptors bind formyl peptides and many other ligands","ADORA2B mediated anti-inflammatory cytokines producti
on","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{FPR1,GPBAR1}

> <broad_moa>
{"biliverdin reductase A activator","G protein-coupled receptor agonist"}

> <synonyms>
{Spectrum_000629,Spectrum000629,Spectrum-000629,"Spectrum 000629",SpecPlus_000338,SpecPlus000338,SpecPlus-000338,"SpecPlus 000338",Spectrum2_000356,Spectrum2000356,Spectrum2-000356,"Spectrum2 000356",
Spectrum3_000110,Spectrum3000110,Spectrum3-000110,"Spectrum3 000110",Spectrum4_001389,Spectrum4001389,Spectrum4-001389,"Spectrum4 001389",Spectrum5_000098,Spectrum5000098,Spectrum5-000098,"Spectrum5 0
00098",BSPBio_001700,BSPBio001700,BSPBio-001700,"BSPBio 001700",KBioGR_001718,KBioGR001718,KBioGR-001718,"KBioGR 001718",KBioSS_001109,KBioSS001109,KBioSS-001109,"KBioSS 001109",SPECTRUM100566,DivK1c_
006434,DivK1c006434,DivK1c-006434,"DivK1c 006434",SPBio_000451,SPBio000451,SPBio-000451,"SPBio 000451",SCHEMBL14188098,KBio1_001378,KBio1001378,KBio1-001378,"KBio1 001378",KBio2_001109,KBio2001109,KBi
o2-001109,"KBio2 001109",KBio2_0036,KBio20036,KBio2-0036,"KBio2 0036",T2965,100566,"Deoxycholic acid","DEOXYCHOLIC ACID"}

> <pdid>
PD002269

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17755

> <plate>
PLATE 004

> <well>
M19

> <supplier_cmpd_name>
Cyclopentanone

> <ctcr_id>
12214

> <supplier_cmpd_id>
T4800

> <smiles>
O=C1CCCC1

> <pd_targets>
{ALDH1A1,TRIM24,TRIM33}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation",Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors
 and second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Generic Transcription Pathway","Signaling by FGFR1 in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 
heterotrimer","FGFR1 mutant receptor activation","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CYCLOPENTANONE,120-92-3,120923,"Adipic ketone",Ketocyclopentane,Ketopentamethylene,Dumasin,Adipinketon,cyclopentan-1-one,cyclopentan1one,cyclopentanon,oxocyclopentane,"NSC 4122",UNII-220W81TN3S,UNII2
20W81TN3S,cyclopentyloxy,CHEMBL18620,CHEBI:16486,220W81TN3S,MFCD00001409,DSSTox,T4800,Cyclopentanone}

> <pdid>
PD008182

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{8452}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 P   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    2.6044   -4.4969    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 P   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -2.5923   -4.5039    0.0000 O   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 P   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 P   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -2.6044    4.4969    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 P   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 O   0  0
    2.5922    4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8990   -0.7562    0.0000 P   0  0
    5.1965   -1.5088    0.0000 O   0  0
    3.9026    0.7438    0.0000 O   0  0
    5.1997   -0.0090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17756

> <plate>
PLATE 004

> <well>
M20

> <supplier_cmpd_name>
Phytic acid

> <ctcr_id>
12215

> <supplier_cmpd_id>
T2971

> <smiles>
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Phytic acid",83-86-3,83863,"Fytic acid",Phytate,"Inositol hexaphosphate",Alkalovert,"myo-inositol hexakisphosphate","myoinositol hexakisphosphate","myo-Inositol hexaphosphate","myoInositol hexaphosp
hate",Alkovert,Phytine,"Acide fytique","Acidum fyticum","Acido fitico","inositol hexakisphosphate",myo-Ino,myoIno,T2971}

> <pdid>
PD006549

> <targets>
{"Endogenous Metabolite","Xanthine Oxidase"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{890}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17757

> <plate>
PLATE 004

> <well>
M21

> <supplier_cmpd_name>
Vanillin

> <ctcr_id>
3977

> <supplier_cmpd_id>
T6717

> <smiles>
COc1cc(C=O)ccc1O

> <pd_targets>
{TRIM33,ALDH5A1,ALDH1A1,ABAT,HPGD,TRIM24,PNLIP,TRPV3}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Isomerase,Oxidoreductase,Transferase,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Chromatin modifying enzymes","GABA turnover","Eicosanoid turnover",Hydrolases,"Voltage-gated ion channels","Enzymatic bromodomain-containing proteins","Prostaglandin synthases
","Transient Receptor Potential channels","TIF1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Transport of small molecules","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations"
,"Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Ion channel transport","Generic Transcription Pathway
","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR in disease","Metabolism of fat-soluble vita
mins","Stimuli-sensing channels","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","GABA synthesis",release,"reuptake and degradation","Ethanol oxidation","Biosynthesis of DHA-derived SPMs"
,"Signaling by FGFR1 in disease","Retinoid metabolism and transport","TRP channels","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Degradation of GABA","Biosynthesis of D-series resolvins
","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABAT,ALDH5A1}

> <broad_moa>
{}

> <synonyms>
{vanillin,4-Hydroxy-3-methoxybenzaldehyde,4Hydroxy3methoxybenzaldehyde,121-33-5,121335,Vanillaldehyde,p-Vanillin,pVanillin,"Vanillic aldehyde",Vanilla,Vanilline,"Benzaldehyde, 4-hydroxy-3-methoxy-","B
enzaldehyde, 4hydroxy3methoxy",Lioxin,2-Methoxy-4-formylphenol,2Methoxy4formylphenol,3-Methoxy-4-hydroxybenzaldehyde,3Methoxy4hydroxybenzaldehyde,4-Hydroxy-m-anisaldehyde,4Hydroxymanisaldehyde,4-Hydro
xy,4Hydroxy,T6717,S3071,Vanillin,Vanillin}

> <pdid>
PD010486

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1183}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17758

> <plate>
PLATE 004

> <well>
M22

> <supplier_cmpd_name>
Allantoin

> <ctcr_id>
2913

> <supplier_cmpd_id>
T0925

> <smiles>
NC(=O)NC1NC(=O)NC1=O

> <pd_targets>
{RGS12,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Regulators of G protein Signaling (RGS) proteins","G protein-coupled receptors","R12 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR downstream signalling","Leishmania infection","G alpha (i) signalling events","Leishmania parasite growth and survival","A
nti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{cosmetic}

> <synonyms>
{HMS1921I10,HMS2092K16,allantoin,97-59-6,97596,5-Ureidohydantoin,5Ureidohydantoin,Glyoxyldiureide,"1-(2,5-dioxoimidazolidin-4-yl)urea","1(2,5dioxoimidazolidin4yl)urea",Glyoxyldiureid,Allantol,Cordiani
ne,Sebical,Alantan,AVC/Dienestrolcream,"Urea, (2,5-dioxo-4-imidazolidinyl)-","Urea, (2,5dioxo4imidazolidinyl)","Hydantoin, 5-ureido-","Hydantoin, 5ureido",(,T0925,NSC7606,1500801,Prestw-2,"NSC 7606",A
llantoin,ALLANTOIN}

> <pdid>
PD001580

> <targets>
{Endogenous Metabolite,Imidazoline Receptor}

> <classes>
{wound healing agent,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 S   0  0
    4.2010    3.2957    0.0000 C   0  0
    4.8092    4.6676    0.0000 N   0  0
    6.2798    4.9368    0.0000 C   0  0
    6.7828    6.3500    0.0000 C   0  0
    5.8105    7.4922    0.0000 O   0  0
    4.3352    7.2212    0.0000 C   0  0
    3.8322    5.8081    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    1.6117    3.9736    0.0000 C   0  0
    0.4877    4.9669    0.0000 N   0  0
    4.2568   -0.5878    0.0000 C   0  0
    3.3397   -1.7522    0.0000 N   0  0
    4.1890   -2.9886    0.0000 C   0  0
    5.6273   -2.5629    0.0000 N   0  0
    5.6670   -1.0635    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  3  0
  3 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  3  0
 11 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17759

> <plate>
PLATE 004

> <well>
N3

> <supplier_cmpd_name>
PF-4989216

> <ctcr_id>
12216

> <supplier_cmpd_id>
T6938

> <smiles>
FC1=C(C=CC(=C1)C#N)C1=C(SC(N2CCOCC2)=C1C#N)C1=NC=NN1

> <pd_targets>
{PIK3CA,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Generic 
Transcription Pathway","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutant
s","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F498921,PF-4989216,PF4989216,1276553-09-3,1276553093,CHEMBL2017654,SCHEMBL20768081,BCP15976,EX-A2310,EXA2310,BDBM50380321,NSC777877,s7675,ZINC84619044,CCG-268405,CCG268405,CS-5205,CS5205,NSC-777877,N
CGC00475739-02,NCGC0047573902,HY-13864,HY13864,B5948,A12889,T6938}

> <pdid>
PD012671

> <targets>
{PI3K,p110¦Ä£»p110¦Á£»p110¦Ã£»Vps34£»p110¦Â,Apoptosis}

> <classes>
{PI3K/Akt/mTOR,Apoptosis}

> <pubchem_cids>
{51033720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17760

> <plate>
PLATE 004

> <well>
N4

> <supplier_cmpd_name>
Sunitinib Malate

> <ctcr_id>
5297

> <supplier_cmpd_id>
T0374

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3244A19,HMS3244A20,HMS3244B19,HMS3295O05,HMS3654M09,BCP01768,"341031-54-7 (malate)","341031547 (malate)",ANW-43713,ANW43713,AK544273,DB-011547,DB011547,"SU 11248 Malate;SU11248 Malate;SU-11248 Mal
ate","SU 11248 Malate;SU11248 Malate;SU11248 Malate",S1042,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{53394000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    7.7671   -1.5455    0.0000 C   0  0
    6.2736   -1.6855    0.0000 C   0  0
    5.4061   -0.4618    0.0000 C   0  0
    5.6479   -3.0468    0.0000 N   0  0
    6.3738   -4.3594    0.0000 N   0  0
    5.3497   -5.4554    0.0000 C   0  0
    5.6344   -6.9282    0.0000 C   0  0
    3.9908   -4.8201    0.0000 N   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 N   0  0
   -5.2015   -2.2290    0.0000 C   0  0
   -6.2343   -1.1588    0.0000 C   0  0
   -7.5748   -1.8319    0.0000 N   0  0
   -7.3488   -3.3148    0.0000 N   0  0
   -5.8687   -3.5582    0.0000 C   0  0
   -8.4145   -4.3680    0.0000 C   0  0
   -8.0343   -5.8190    0.0000 C   0  0
   -9.4809   -5.4229    0.0000 C   0  0
   -9.8621   -3.9719    0.0000 C   0  0
  -10.9290   -5.0263    0.0000 O   0  0
  -10.2423   -2.5209    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
 23 10  1  0
 18 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17761

> <plate>
PLATE 004

> <well>
N5

> <supplier_cmpd_name>
Taselisib

> <ctcr_id>
3601

> <supplier_cmpd_id>
T1999

> <smiles>
CC(C)n1nc(C)nc1c2cn3CCOc4cc(ccc4c3n2)c5cnn(c5)C(C)(C)C(=O)N

> <pd_targets>
{PIK3CB,PIK3CD,PIK3C3,PIK3CG,PIK3CA,MTOR,PIK3C2B,PIK3R2,PIK3R1,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases",Atypical,"Phosphatidylinositol kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylin
ositol 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidylinositol-4-phosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Disea
ses of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Si
gnaling by FGFR in disease","Generic Transcription Pathway","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Signaling by FGFR1 in disease","Tr
anscriptional Regulation by TP53","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activ
ity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{1282512-48-4,1282512484,Taselisib,GDC-0032,GDC0032,"GDC 0032",UNII-L08J2O299M,UNIIL08J2O299M,"Taselisib (GDC0032)",CHEMBL2387080,L08J2O299M,"Taselisib (INN)",RG7604,"Taselisib (USAN:INN)","RG 7604",R
G-7604,TaselisibGDC-0032,TaselisibGDC0032,"Taselisib (USAN/INN)","Taselisib (GDC-0032)",GTPL7,T1999,S7103}

> <pdid>
PD012669

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{51001932}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   13.2944   -1.5781    0.0000 C   0  0
   11.8261   -1.8848    0.0000 O   0  0
   10.8251   -0.7666    0.0000 C   0  0
    9.3560   -1.0736    0.0000 C   0  0
    8.3549    0.0446    0.0000 O   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -2.5909   -7.5009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  2  0
 14  6  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 22 30  1  0
 30 18  1  0
 30 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17762

> <plate>
PLATE 004

> <well>
N6

> <supplier_cmpd_name>
CP-673451

> <ctcr_id>
3726

> <supplier_cmpd_id>
T6091

> <smiles>
COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3

> <pd_targets>
{KIT,PDGFRA,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Signaling by KIT in disease","Signalin
g by PDGFR in disease","PIP3 activates AKT signaling","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","Dasatinib-resistant KIT mutants
","Imatinib-resistant PDGFR mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{CP-673451,CP673451,343787-29-1,343787291,"CP 673451",UNII-0AM0WWD90A,UNII0AM0WWD90A,"CP-673,451","CP673,451",0AM0WWD90A,1-(2-(5-(2-methoxyethoxy)benzimidazol-1-yl)quinolin-8-yl)piperidin-4-amine,1(2(
5(2methoxyethoxy)benzimidazol1yl)quinolin8yl)piperidin4amine,34U,cc-529,cc529,MLS006010955,SCHEMBL859537,GTPL8069,CHEMBL4303508,DTXSID20187948,EX-A284,EXA284,C,T6091,S1536}

> <pdid>
PD003232

> <targets>
{Others,PDGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10158940}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.9357   -7.1465    0.0000 C   0  0
    1.9988   -8.3179    0.0000 O   0  0
    2.3903   -5.7483    0.0000 C   0  0  2  0  0  0
    0.9074   -5.5222    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.2015    3.2154    0.0000 C   0  0
    1.6774    3.4832    0.0000 C   0  0
    2.3882    2.1623    0.0000 N   0  0
    2.3285    4.8353    0.0000 C   0  0
    1.7136    6.1843    0.0000 N   0  0
    2.8318    7.1840    0.0000 N   0  0
    4.1282    6.4295    0.0000 C   0  0
    3.8112    4.9634    0.0000 N   0  0
    0.2472    6.4914    0.0000 C   0  0
   -0.2216    7.9163    0.0000 C   0  0
   -0.7528    5.3733    0.0000 C   0  0
    4.4186   -7.3727    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17763

> <plate>
PLATE 004

> <well>
N7

> <supplier_cmpd_name>
GDC-0326

> <ctcr_id>
12217

> <supplier_cmpd_id>
T3985

> <smiles>
C(=O)([C@H](C)Oc1ccc2c3n(CCOc2c1)cc(n3)c1n(ncn1)C(C)C)N

> <pd_targets>
{PIK3CA}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DC032,GDC-0326,GDC0326,1282514-88-8,1282514888,CHEMBL3771364,"GDC 0326",SCHEMBL1485471,AMY16651,EX-A2543,EXA2543,BDBM50149548,s8157,CCG-268429,CCG268429,CS-7672,CS7672,AC-29899,AC29899,HY-101272,HY10
1272,J3.605.585E,Q27455759,T3985}

> <pdid>
PD063697

> <targets>
{PI3K,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{58204997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -2.1890   -3.7554    0.0000 C   0  0
   -2.6531   -5.1819    0.0000 C   0  0
   -1.6500   -6.2971    0.0000 C   0  0
   -0.1826   -5.9859    0.0000 C   0  0
    0.2816   -4.5595    0.0000 C   0  0
   -0.7215   -3.4443    0.0000 C   0  0
    0.8206   -7.1011    0.0000 F   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17764

> <plate>
PLATE 004

> <well>
N8

> <supplier_cmpd_name>
SU 5205

> <ctcr_id>
12218

> <supplier_cmpd_id>
T3566

> <smiles>
c1ccc2c(c1)/C(=C\c1ccc(cc1)F)/C(=O)N2

> <pd_targets>
{MAOA,KDR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover",Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) r
eceptor family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Signal Transduction
","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-(4-Fluorobenzylidene)-2-indolinone,3(4Fluorobenzylidene)2indolinone,3476-86-6,3476866,Cyto2A8,"3-((4-fluorophenyl)methylidene)-2,3-dihydro-1H-indol-2-one","3((4fluorophenyl)methylidene)2,3dihydro1H
indol2one",CHEMBL510513,SCHEMBL16442342,ZINC12339634,AKOS001294952,CCG-274043,CCG274043,AB00760783-01,AB0076078301,T3566,"SU 5205"}

> <pdid>
PD065044

> <targets>
{VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{5713383}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -2.6917   -6.3197    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7558   -9.1703    0.0000 C   0  0
   -1.2885  -10.5957    0.0000 F   0  0
   -3.2239   -8.8628    0.0000 F   0  0
   -2.7564  -10.2879    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  2  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17765

> <plate>
PLATE 004

> <well>
N9

> <supplier_cmpd_name>
GSK-2636771

> <ctcr_id>
257

> <supplier_cmpd_id>
T2073

> <smiles>
Cc1c(Cn2c(C)nc3c(cc(cc23)N4CCOCC4)C(=O)O)cccc1C(F)(F)F

> <pd_targets>
{PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Insulin receptor","Insulin receptor signalling cascade","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{PIK3CB}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{HMS3749O03,GSK2636771,1372540-25-4,1372540254,GSK-2636771,UNII-DW94IAT0LS,UNIIDW94IAT0LS,DW94IAT0LS,"GSK 2636771","1372540-25-4 (free base)","1372540254 (free base)",cc-414,cc414,MLS006011177,GTPL796
7,SCHEMBL1280998,CHEMBL3188551,DTXSID10160124,EX-A434,EXA434,QCR-187,QCR187,HMS3653H17,HMS3673E13,AMY24240,AOB87319,T2073,17380,S8002}

> <pdid>
PD003642

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56949517}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    9.4342   -9.8030    0.0000 C   0  0
    8.6883   -8.5016    0.0000 N   0  0
    9.4424   -7.2050    0.0000 C   0  0
    8.6966   -5.9036    0.0000 C   0  0
    7.1965   -5.8987    0.0000 N   0  0
    6.4425   -7.1955    0.0000 C   0  0
    7.1883   -8.4969    0.0000 C   0  0
    6.4482   -4.5978    0.0000 C   0  0
    7.2003   -3.3000    0.0000 C   0  0
    6.4523   -1.9997    0.0000 C   0  0
    4.9523   -1.9974    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2003   -3.2952    0.0000 C   0  0
    4.9482   -4.5954    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17766

> <plate>
PLATE 004

> <well>
N10

> <supplier_cmpd_name>
Dovitinib

> <ctcr_id>
11363

> <supplier_cmpd_id>
T6289

> <smiles>
CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O

> <pd_targets>
{MAP3K10,ABL1,EPHB6,SIK2,GAK,EIF2AK4,ALK,LYN,MAP3K4,MAP4K1,EGFR,PDGFRA,AURKB,CDK7,STK16,PKN2,PRKCQ,FGFR2,FGR,CSF1R,DDR1,FLT3,KIT,STK3,TIE1,NTRK3,HIPK1,PRKAA1,ITK,MAP4K4,MYLK2,CDK4,JAK1,LRRK2,LATS1,NTR
K1,CSNK2A2,GSK3B,TYK2,LIMK1,STK11,MAP2K1,MAP2K2,SBK1,MELK,AAK1,STK4,RPS6KA4,GRK1,ULK1,STK39,HUNK,PKNB,MAP2K5,NIM1K,CDKL2,TNIK,BMP2K,NUAK2,FGFR3,MARK4,MARK1,MARK2,DYRK2,NEK6,NEK2,PHKG2,PIP5K1A,RIOK3,MY
LK4,TYRO3,PRPF4B,RPS6KA3,SRPK1,FYN,PRKAA2,LCK,PKN1,PRKD3,RET,FGFR4,CDK17,MERTK,RIPK1,FGFR1,HCK,CDK16,RPS6KA2,INSR,CLK1,KDR,FLT1,RPS6KA6,BMPR2,BRSK1,CAMK2G,MAP3K9,MST1R,CLK2,DCLK3,NEK9,PDGFRB,MAP3K11,S
TK24,PLK4,MAP3K7,NTRK2,NEK7,RPS6KA1,IRAK1,NEK4,PLK2,STK38,RIOK2,MAP3K19,STK25,MYLK3,CSNK2A1,RIOK1,TLK2,RPS6KB1,JAK2,SRC,STK17B,ACVR1,ULK3,MAP3K12,ULK2,MAST1,HIPK2,CDPK1,PHKG1,PAK3,CHEK1,MYLK,PIP4K2B,M
ARK3,SRPK2,FLT4,ANKK1,NUAK1,AXL,EIF2AK2,CLK4,MAP4K3,MUSK,RPS6KA5,BLK,IRAK4,STK10,FRK,CDK18,SLK,CIT,NEK5,AURKC,LATS2,MAP3K20,CAMKK1,PAK4,BTK,PIP5K1C,IKBKE,DDR2,MINK1,CHUK,MAP4K2,MAP3K2,SGK2,STK17A,MAP3
K13,MAPK10,TSSK1B,PRKD2,MAPK8,ROCK1,SRPK3,YES1,STK26,CAMK2D,CSNK1D,MAP4K5,CAMKK2,PRKCD,TBK1,HIPK3,WEE1,DAPK3,JAK3,SGK3,GRK7,PDPK1,PRKX,GRK4,ROCK2,CHEK2,PIM2,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein",Kinase,Transferase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase group","STE
 protein kinase group","CMGC protein kinase group","AGC protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase MLK family","Tyrosine protein kinase Abl fa
mily","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Other protein kinase PEK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","STE protein kinase S
TE11 family","STE protein kinase STE20 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","CMGC protein kinase CDK family","AGC prot
ein kinase PKN family","AGC protein kinase PKC family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Trk fami
ly","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","CAMK protein kinase MLCK family","Tyrosine protein kinase JakA family","TKL protein kinase LRRK family","AGC protein kinase 
NDR family","Other protein kinase CK2 family","CMGC protein kinase GSK family","TKL protein kinase LISK family","STE protein kinase STE7 family","Other protein kinase NKF1 family","AGC protein kinase 
RSK family","AGC protein kinase GRK family","Other protein kinase ULK family","CMGC protein kinase CDKL family","Other protein kinase NEK family","CAMK protein kinase PHk family","Atypical protein kin
ase RIO family","Tyrosine protein kinase Axl family","CMGC protein kinase SRPK family","CAMK protein kinase PKD family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK family","Tyrosine 
protein kinase InsR family","CMGC protein kinase CLK family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Met family","CAMK protein kinase DCAMK1 
family","Other protein kinase PLK family","TKL protein kinase IRAK family","Other protein kinase TLK family","CAMK protein kinase DAPK family","AGC protein kinase MAST family","Tyrosine protein kinase
 Musk family","AGC protein kinase DMPK family","Other protein kinase CAMKK family","Other protein kinase IKK family","AGC protein kinase SGK family","CMGC protein kinase MAPK family","CAMK protein kin
ase TSSK family","CK1 protein kinase CK1 family","Other protein kinase WEE family","AGC protein kinase PDK1 subfamily","AGC protein kinase PKA family","CAMK protein kinase RAD53 family","CAMK protein 
kinase PIM family","TKL protein kinase MLK subfamily","CAMK protein kinase QIK subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfa
mily","CMGC protein kinase CDK7 subfamily","AGC protein kinase PKC delta subfamily","STE protein kinase MST subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase AMPK subfamily","STE pr
otein kinase MSN subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MELK subfamily","AGC protein kinase MSK subfamily","AGC protein kinase GRK subf
amily","STE protein kinase FRAY subfamily","CAMK protein kinase NIM1 subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase Dyrk2 subfamily","Atypica
l protein kinase RIO3 subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase PCTAIRE","CMGC protein kinase TAIRE subfamily","TKL protein kinase STKR Type 2 s
ubfamily","CAMK protein kinase BRSK subfamily","STE protein kinase YSK subfamily","TKL protein kinase TAK1 subfamily","Other protein kinase PLK2","Atypical protein kinase RIO2 subfamily","Atypical pro
tein kinase RIO1 subfamily","AGC protein kinase p70 subfamily","TKL protein kinase STKR1","STE protein kinase PAKA subfamily","CAMK protein kinase CHK1 subfamily","Other protein kinase PKR","STE prote
in kinase SLK subfamily","AGC protein kinase CRIK subfamily","Other protein kinase Meta subfamily","STE protein kinase PAKB subfamily","STE protein kinase MEKK2","TKL protein kinase LZK subfamily","CM
GC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases",Atypical,"CK1: Casein kinase 1","TKL: Tyrosine kinase-like","TK: Tyrosine kinase
","CAMK-like (CAMKL) family","Other protein kinases","STE11 family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein kinase N (PKN) family","Protein kinase C (PKC) family","Dual-specific
ity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Myosin Light Chain Kinase (MLCK) family","NDR family","Glycogen synthase kinase (GSK) family","STE7 family","RSK family","G protein-co
upled receptor kinases (GRKs)","Cyclin-dependent kinase-like (CDKL) family","Phosphorylase kinase (PHK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","RIO family","
SRPK family","Protein kinase D (PKD) family","CLK family","CAMK2 family","DCAMKL family","Death-associated kinase (DAPK) family","MAST family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 
4-kinase family)","DMPK family","SGK family","Mitogen-activated protein kinases (MAP kinases)","Testis specific kinase (TSSK) family","Casein kinase 1 (CK1) family","PDK1 family","Protein kinase A (PK
A) family","PIM family","Mixed Lineage Kinase (MLK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","QIK subfamily","Numb-associated kinase (NAK) family","PEK family
","KHS subfamily","Aurora kinase (Aur) family","CDK7 subfamily","NAK family","Delta subfamily","MST subfamily","HIPK subfamily","AMPK subfamily","MSN subfamily","CDK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Casein kinase 2 (CK2) family","GSK subfamily","LIM domain kinase (LISK) family","LKB subfamily","NKF1 family","MELK subfamily","MSK subfamily","Opsin/rhodopsin kinases","Unc-51-l
ike kinase (ULK) family","FRAY subfamily","HUNK subfamily","NIM1 subfamily","NuaK subfamily","MARK subfamily","Dyrk2 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","RIO3 subf
amily","PRP4 subfamily","RSK subfamily","TAIRE subfamily","Receptor interacting protein kinase (RIPK) family","Receptor serine/threonine kinase (RSTK) family","BRSK subfamily","YSK subfamily","Polo-li
ke kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) family","RIO2 subfamily","STE20 subfamily","RIO1 subfamily","Tousled-like kinase (TLK) family","p70 subfamily","PAKA subfamily"
,"CHK1 subfamily","SLK subfamily","Other DMPK family kinases","CAMKK family","PAKB subfamily","IKK family","JNK subfamily","Rho kinase","WEE family","GRK4 subfamily","MLK subfamily","Abl family","Type
 XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin
 receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Tec family","Janus kinase (JakA) family","LIMK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: 
RET","Type II RTKs: Insulin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type X RTKs: HGF (hepatocyte growth 
factor) receptor family","TAK1 subfamily","Type I receptor serine/threonine kinases","LZK subfamily","Other PEK family kinases","Type IX RTKs: MuSK","Meta subfamily"}

> <pathway_reactome>
{Disease,"Developmental Biology","Vesicle-mediated transport","Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Gene expression (Transcription)","Extracellular matrix organi
zation","Immune System",Autophagy,"Organelle biogenesis and maintenance",Metabolism,"Metabolism of RNA",Hemostasis,"Neuronal System","Programmed Cell Death","DNA Repair","Transport of small molecules"
,"Infectious disease","Nervous system development","Membrane Trafficking","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second mess
engers",Mitotic,"Signaling by Rho GTPases","RNA Polymerase II Transcription","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","Adaptive Immune Sys
tem","Cytokine Signaling in Immune system","Signaling by Non-Receptor Tyrosine Kinases",Macroautophagy,"Cilium Assembly","Metabolism of carbohydrates","Metabolism of lipids","rRNA processing","Innate 
Immune System","Cell surface interactions at the vascular wall","Intracellular signaling by second messengers","Transmission across Chemical Synapses","Signaling by TGFB family members",Apoptosis,"MTO
R signalling","Signaling by Hedgehog","DNA Double-Strand Break Repair","ECM proteoglycans","Ion channel transport","Cell Cycle Checkpoints","Leishmania infection","Axon guidance","trans-Golgi Network 
Vesicle Budding","Response of EIF2AK4 (GCN2) to amino acid deficiency","GPCR downstream signalling","Signaling by PDGFR in disease","M Phase","HIV Infection","RHO GTPase Effectors","Signaling by FGFR 
in disease","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by NTRKs","TCR signaling","Cellular Senescence","Mitotic G1 phase and G1/S transiti
on","Interferon Signaling","Signaling by PTK6","SARS-CoV Infections","Clathrin-mediated endocytosis","Selective autophagy","Anchoring of the basal body to the plasma membrane","Regulation of mitotic c
ell cycle","Glycogen metabolism","Phospholipid metabolism","rRNA processing in the nucleus and cytosol","Toll-like Receptor Cascades","Sphingolipid metabolism","Signaling by FGFR","PIP3 activates AKT 
signaling","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by BMP","Signaling by MST1","Oncogenic MAPK signaling","Apoptotic execution phase","Mitotic 
G2-G2/M phases","mTORC1-mediated signalling","Hedgehog 'on' state","Homology Directed Repair","Influenza Infection","Neutrophil degranulation","Stimuli-sensing channels","DAG and IP3 signaling","G2/M 
Checkpoints","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Interleukins","Parasite infection","EPH-Ephrin signaling","Golgi Associated Vesicle Biogenesis","Leishmania p
arasite growth and survival","G alpha (q) signalling events","Drug resistance of PDGFR mutants","Mitotic Metaphase and Anaphase","HIV Life Cycle","RHO GTPases activate PKNs","G alpha (i) signalling ev
ents","Signaling by FGFR2 in disease","Transcriptional Regulation by VENTX","Insulin receptor signalling cascade","Drug resistance of KIT mutants","Signaling by NTRK3 (TRKC)","Transcriptional Regulati
on by TP53","Generation of second messenger molecules","Oxidative Stress Induced Senescence","G1 Phase","Antiviral mechanism by IFN-stimulated genes","PTK6 promotes HIF1A stabilization","Signaling by 
NTRK1 (TRKA)","SARS-CoV-1 Infection","Interferon alpha/beta signaling","Semaphorin interactions","Cargo recognition for clathrin-mediated endocytosis","L1CAM interactions",Mitophagy,"Signaling by FGFR
3 in disease","Mitotic Prophase","APC/C-mediated degradation of cell cycle proteins","Glycogen breakdown (glycogenolysis)","PI Metabolism","Major pathway of rRNA processing in the nucleolus and cytoso
l","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Sphingolipid de novo biosynthesis","RET signaling","Signaling by FGFR4","Toll Like Receptor 4 (TLR4) Cascade","Signaling by
 FGFR1 in disease","Negative regulation of the PI3K/AKT network","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic events","Signaling by RAS mut
ants","Apoptotic cleavage of cellular proteins","G2/M Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHO GTPases activate PAKs","NS1 Mediated Effects on Hos
t Pathways","Transcriptional regulation by RUNX1","Toll Like Receptor 2 (TLR2) Cascade","PTEN Regulation","RHO GTPases activate CIT","Signaling by ROBO receptors","CaM pathway","G2/M DNA damage checkp
oint","Caspase activation via Dependence Receptors in the absence of ligand","Interleukin-2 family signaling","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Leishman
ia phagocytosis","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mut
ants","Mitotic Anaphase","Late Phase of HIV Life Cycle","Visual phototransduction","FGFR2 mutant receptor activation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Activated NTRK3 signa
ls through PI3K","Regulation of TP53 Activity","Cyclin D associated events in G1","ISG15 antiviral mechanism","Signalling to ERKs","SARS-CoV-1 Genome Replication and Transcription","Regulation of IFNA
 signaling","Sema4D in semaphorin signaling","Recycling pathway of L1","Receptor Mediated Mitophagy","Signalling to ERK5","Signaling by FGFR3 point mutants in cancer","Nuclear Envelope Breakdown","Act
ivation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication
 and disease pathogenesis","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","MyD88-independent TLR4 cascade",
"FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Post NMDA receptor acti
vation events","Signaling downstream of RAS mutants","Centrosome maturation","Activation of TRKA receptors","Ephrin signaling","HDR through Homologous Recombination (HRR)","Inhibition of PKR","RUNX1 r
egulates transcription of genes involved in BCR signaling","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of PTEN stability and activity","Activation of RAC1","SEMA3A-Plexin repulsion signaling by
 inhibiting Integrin adhesion","Calmodulin induced events","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Interleukin-15 signaling","TFAP2 (AP-2) family regulates transcription of g
rowth factors and their receptors","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Separation of Sister Chromatids","Transcription of the HIV genome"
,"The phototransduction cascade","Activated point mutants of FGFR2","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","Replication of the SARS-CoV-
1 genome","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","Activation of NIMA Kinases NEK9",NEK6,NEK7,"APC/C:Cdc20 mediated degradation of mitotic proteins"
,"MAP kinase activation","Nef and signal transduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FRS-mediated FGFR4 signaling","TRIF(TICAM1)-med
iated TLR4 signaling","Signaling by activated point mutants of FGFR1","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase micro
tubule organization from the centrosome","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Signalling to RAS","Homologous DNA Pairing and Strand Exchange","Regulation 
of TP53 Activity through Acetylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Activation of RAC1 downstream of NMDARs","Activation of AMPK downstream of NMDARs","Regulation of TP53 Ex
pression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","HIV Transcription Elongation",Inactivation,"recovery and regulation of the phototransduction cascade","ARMS-mediate
d activation","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK
 targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","RSK activation","Ras activation upon Ca2+ influx through NMDA receptor"
,"Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","p38MAPK events","Presynaptic phase of homologous D
NA pairing and strand exchange","PI5P Regulates TP53 Acetylation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of TP53 Degradation","Tat-mediated elongation of the HIV-1 transcri
pt","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,EGFR,FGFR1,FGFR2,FGFR3,FLT1,FLT3,FLT4,INSR,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"EGFR inhibitor","FGFR inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Dovitinib,405169-16-6,405169166,CHIR-258,CHIR258,TKI-258,TKI258,"Dovitinib (TKI-258, CHIR-258)","Dovitinib (TKI258, CHIR258)","Chir 258","Dovitinib free base",CHEMBL522892,UNII-I35H55G906,UNIII35H55G
906,804551-71-1,804551711,CHEMBL4578973,"405169-16-6 (free base)","405169166 (free base)",MFCD10565680,I35H55G906,"TKI 258",1027263-12-2,1027263122,C21H2,T6289}

> <pdid>
PD011193

> <targets>
{c-Kit,FGFR1,FGFR3,FLT3,VEGFR3/FLT4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{135398510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    6.4924   -3.7566    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
   -1.5318    5.7059    0.0000 O   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -3.2660    3.2582    0.0000 C   0  0
   -2.9916    5.8765    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17767

> <plate>
PLATE 004

> <well>
N11

> <supplier_cmpd_name>
GDC-0084

> <ctcr_id>
12219

> <supplier_cmpd_id>
T3705

> <smiles>
c1c(cnc(n1)N)c1nc2c(c(n1)N1CCOCC1)nc1n2CCOC1(C)C

> <pd_targets>
{PIK3CA,MTOR,PIK3CB,PIK3CD,PIK3CG,PIK3R1,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Generic 
Transcription Pathway","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutant
s","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{DC008,GDC-0084,GDC0084,1382979-44-3,1382979443,paxalisib,UNII-P5DKZ70636,UNIIP5DKZ70636,CHEMBL3813842,P5DKZ70636,G02441729,"Paxalisib (USAN)","Paxalisib (USAN/INN)",SCHEMBL10239943,GTPL10097,BCP18386
,EX-A1019,EXA1019,"GDC 0084",GDC-0084RG7666,GDC0084RG7666,BDBM50177662,MFCD30187522,NSC792987,s8163,T3705}

> <pdid>
PD078344

> <targets>
{PI3K,mTOR,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{57384863}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.4118    3.0680    0.0000 C   0  0
  -13.6617    1.7690    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 N   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
 24 11  1  0
  9 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17768

> <plate>
PLATE 004

> <well>
N12

> <supplier_cmpd_name>
Lenvatinib

> <ctcr_id>
5913

> <supplier_cmpd_id>
T0520

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O

> <pd_targets>
{KDR,FLT1,FLT4,NCOA4,RET,CA5A,KIF5B,CCDC6,FGFR1,FGFR2,FGFR3,FGFR4,PDGFRA,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,Lyase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","Tyrosine protein kina
se PDGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Carbonic anhydrases","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Reversible hydration of carbon dioxide","Nervous system development","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","Signaling by FGFR","Signaling by PDGFR in disease","Signaling by KIT in 
disease","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","RET signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Signaling by FGFR4"
,"Drug resistance of PDGFR mutants","Drug resistance of KIT mutants","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","FGF
R2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","Imatinib-resistant PDGFR mutants","Dasatinib-resistant KIT mutants","Signaling by
 activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FLT4,KDR}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Lenvatinib,417716-92-8,417716928,E7080,"Lenvatinib (E7080)",Lenvima,"E7080 (Lenvatinib)","E 7080",E-7080,ER-203492-00,ER20349200,UNII-EE083865G2,UNIIEE083865G2,"Lenvatinib free base",CHEMBL1289601,CH
EBI:85994,"417716-92-8 (free base)","417716928 (free base)",EE083865G2,"Lenvatinib (USAN:INN)",Kisplyx,LEV,Len,T0520,755980,S1164,lenvatinib}

> <pdid>
PD003669

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,FGFR,PDGFR,RET}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9823820}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 N   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17769

> <plate>
PLATE 004

> <well>
N13

> <supplier_cmpd_name>
PIK-III

> <ctcr_id>
11500

> <supplier_cmpd_id>
T6945

> <smiles>
Nc1ncc(c(n1)CC1CC1)c1ccnc(Nc2ccncc2)n1

> <pd_targets>
{PIK3C3,PIK3CG,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases","Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid me
tabolism","Signaling by Interleukins","Insulin receptor signalling cascade","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasm
a membrane","Interleukin receptor SHC signaling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IKII,PIK-III,PIKIII,1383716-40-2,1383716402,Vps34-PIK-III,Vps34PIKIII,CHEMBL3781415,"4'-(Cyclopropylmethyl)-N~2~-(Pyridin-4-Yl)-4,5'-Bipyrimidine-2,2'-Diamine","4'(Cyclopropylmethyl)N~2~(Pyridin4Yl)4
,5'Bipyrimidine2,2'Diamine","4'-(CYCLOPROPYLMETHYL)-N2-(PYRIDIN-4-YL)-(4,5'-BIPYRIMIDINE)-2,2'-DIAMINE","4'(CYCLOPROPYLMETHYL)N2(PYRIDIN4YL)(4,5'BIPYRIMIDINE)2,2'DIAMINE",VPS34-IN2,VPS34IN2,4ph4,Vps34
-PIK-III?,Vps34PIKIII?,GTPL9379,SCHEMBL,T6945}

> <pdid>
PD071608

> <targets>
{Autophagy,PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä,Vps34}

> <classes>
{PI3K/Akt/mTOR signaling,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{67983123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 Br  0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -1.3071   -9.7503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17770

> <plate>
PLATE 004

> <well>
N14

> <supplier_cmpd_name>
Vandetanib

> <ctcr_id>
4018

> <supplier_cmpd_id>
T1656

> <smiles>
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

> <pd_targets>
{FGFR1,FLT1,EGFR,KDR,TEK,PDGFRB,MAP2K1,MAP2K2,SIK2,ALK,ACVRL1,LTK,MAP4K2,FYN,CSK,DDR2,EPHA4,FGFR2,EPHA2,EPHB1,HCK,TNIK,YES1,ERBB2,CDC42BPA,CDC42BPB,RIPK2,SRC,STK32A,PLK4,COQ8A,COQ8B,ACVR1,HUNK,RIPK4,C
SNK1E,FLT3,MAP3K19,TXK,AURKC,SRMS,TESK1,RPS6KA1,KIT,CSF1R,ABL1,IRAK1,FRK,EPHB4,MKNK2,MAP4K5,EPHA6,MAP4K3,AURKB,BLK,MAP4K4,MERTK,AXL,EPHA7,FLT4,MET,LCK,BTK,ULK3,ERBB3,RET,STK10,EPHB6,DDR1,GAK,PHKG2,PHK
G1,FGFR3,MAP3K20,MAPK6,EPHA3,MAPK14,ROCK2,PTK6,LYN,EPHB2,EPHA1,TYRO3,MAP3K4,MKNK1,TNNI3K,PDGFRA,SIK3,LRRK2,ABL2,EPHA8,EPHA5,ERBB4,IRAK4,STK33,CIT,CDK7,TIE1,PRKAA1,RPS6KA6,SIK1,FGFR4,CDC42BPG,RORC,FGR,
MAP2K5,TUBA1A,MAP4K1,SLK,MINK1,MST1R,BMPR1B,HTT,STK35,RPS6KB1,KIF5B,EPHA10,EPHB3,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Structural protein","Secreted protein",Kinase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group
","STE protein kinase group","CAMK protein kinase group","TKL protein kinase group","AGC protein kinase group","Other protein kinase group","Atypical protein kinase group","CK1 protein kinase group","
CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase EGFR family","Tyrosine p
rotein kinase Tie family","Tyrosine protein kinase PDGFR family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Alk famil
y","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Eph family","AGC protein ki
nase DMPK family","TKL protein kinase RIPK family","AGC protein kinase YANK family","Other protein kinase PLK family","Atypical protein kinase ABC1 family","CK1 protein kinase CK1 family","STE protein
 kinase STE11 family","Tyrosine protein kinase Tec family","Other protein kinase AUR family","TKL protein kinase LISK family","AGC protein kinase RSK family","Tyrosine protein kinase Abl family","TKL 
protein kinase IRAK family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Met family","Other protein kinase ULK family","Tyrosine protein kinase Re
t family","Other protein kinase NAK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","TKL protein kinase LRRK family","CAMK protein kinase uni
que family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group F member 3","Other protein kinase NKF4 family","CAMK protein kinase QIK subfamily","TKL protein kinase STKR Typ
e 1 subfamily","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","STE protein kinase MSN subfamily","AGC protein kinase GEK subfamily","Atypical protein kinase ABC1-A subfamily","TKL p
rotein kinase STKR1","Tyrosine protein kinase Srm","TKL protein kinase TESK subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase SLK subfamily","TKL pr
otein kinase MLK subfamily","CMGC protein kinase ERK3","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","AGC protein kinase CRIK subfamily",
"CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Tubulins,"Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic
 acid-related orphans","TK: Tyrosine kinase","STE7 family","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","STE20 family","DMPK family","YANK family","Other protein kinases","ABC1 family","Case
in kinase 1 (CK1) family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","STE11 family","CAMK-uniqu
e family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","QIK subfamily","Receptor serine/threonine kinase (RSTK) family","KHS subfamily","Non-receptor tyrosine kinases (nRT
Ks)","MSN subfamily","GEK subfamily","Receptor interacting protein kinase (RIPK) family","Polo-like kinase (PLK) family","ABC1-B subfamily","HUNK subfamily","STE20 subfamily","Aurora kinase (Aur) fami
ly","LIM domain kinase (LISK) family","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","MKN subfamily","Unc-51-like kinase (ULK) family","SLK subfamily","Numb-associated kinase
 (NAK) family","Mixed Lineage Kinase (MLK) family","ERK subfamily","p38 subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","Other DMPK family kinases","CDK7 subfamily","AMPK subfamily"
,"NKF4 family","p70 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal gro
wth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Type I receptor serine/threonine kinases","Src family","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","Tec family","TESK subfamily","Abl fami
ly","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIV RTKs: RET","MLK subfamily","HH498 subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Extracellular matrix organization","Developmental Biology","Cellular responses to external stimuli","Immune System","Cell Cycle","Cell-Cell communication","Gene express
ion (Transcription)",Hemostasis,"Vesicle-mediated transport",Metabolism,"Neuronal System","Circadian Clock","Diseases of signal transduction by growth factor receptors and second messengers","Signalin
g by Receptor Tyrosine Kinases","Signaling by GPCR","MAPK family signaling cascades","Intracellular signaling by second messengers","Signaling by TGFB family members","Infectious disease","Non-integri
n membrane-ECM interactions","Nervous system development","Cellular responses to stress","Innate Immune System",Mitotic,"Signaling by Non-Receptor Tyrosine Kinases","Cell junction organization","RNA P
olymerase II Transcription","Cell surface interactions at the vascular wall","Signaling by Hedgehog","Membrane Trafficking","Metabolism of carbohydrates","Transmission across Chemical Synapses","Signa
ling by Rho GTPases","MTOR signalling","Signaling by FGFR in disease","Signaling by VEGF","GPCR downstream signalling","MAPK1/MAPK3 signaling","PIP3 activates AKT signaling","Signaling by NTRKs","Sign
aling by BMP","HIV Infection","Oncogenic MAPK signaling","Axon guidance","Cellular Senescence","Leishmania infection","Toll-like Receptor Cascades","Mitotic G2-G2/M phases","Signaling by Insulin recep
tor","Fc epsilon receptor (FCERI) signaling","Signaling by PTK6","Cell-extracellular matrix interactions","Signaling by KIT in disease","Generic Transcription Pathway","M Phase","Hedgehog 'on' state",
"Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Glycogen metabolism","MAPK6/MAPK4 signaling","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Signaling by PDGFR in disease
","Neurotransmitter receptors and postsynaptic signal transmission","RHO GTPase Effectors","Signaling by MST1","mTORC1-mediated signalling","Signaling by FGFR1 in disease","VEGF ligand-receptor intera
ctions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway","RAF/MAP kinase cascade","Negative regulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Si
gnaling by RAS mutants","EPH-Ephrin signaling","Signaling by FGFR2 in disease","Oxidative Stress Induced Senescence","Leishmania parasite growth and survival","Semaphorin interactions","Toll Like Rece
ptor 5 (TLR5) Cascade","G2/M Transition","Insulin receptor signalling cascade","FCERI mediated Ca+2 mobilization","PTK6 Down-Regulation","Regulation of cytoskeletal remodeling and cell spreading by IP
P complex components","Drug resistance of KIT mutants","Transcriptional Regulation by VENTX","Parasite infection","PTEN Regulation","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","RET signaling","Golgi Associated Vesicle Biogenesis","Glycogen breakdown (glycogenolysis)","Signaling by FGFR3 in disease","G1 Phase","Signaling by FGFR4","Drug resistance of PDGFR mutants","PTK6 
promotes HIF1A stabilization","Signaling by ROBO receptors","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 2 (TLR2) Cascade","RHO GTPases activate CIT","HIV Life Cycle","Tr
anscriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","FGFR1 mu
tant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI
3K/AKT Signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Signaling downstream of RAS mutants","EPHA-mediated growth cone collapse","FGFR2 mutant receptor
 activation","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Centr
osome maturation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Regulation of PTEN stability and activity","Mitotic Anaphase","RUNX1 regulates transcription of
 genes involved in BCR signaling","Signaling by FGFR3 point mutants in cancer","Cyclin D associated events in G1","Negative regulation of FGFR4 signaling","Imatinib-resistant PDGFR mutants","Role of A
BL in ROBO-SLIT signaling","Post NMDA receptor activation events","Toll Like Receptor TLR6:TLR2 Cascade","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Downstream signaling of activated
 FGFR4","RUNX3 Regulates Immune Response and Cell Migration","Signalling to ERK5","Regulation of MECP2 expression and activity","TFAP2 (AP-2) family regulates transcription of growth factors and their
 receptors","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Nef and signal transduction","Activated point mutants of FGFR2","FCGR3A
-mediated IL10 synthesis","Sema4D induced cell migration and growth-cone collapse","MAP kinase activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from t
he centrosome","PI3K Cascade","FCGR3A-mediated phagocytosis","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surfa
ce receptors by recruiting them to clathrin adapters","FGFR3 mutant receptor activation","Spry regulation of FGF signaling","Long-term potentiation","MyD88:MAL(TIRAP) cascade initiated on plasma membr
ane","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FRS-mediated FGFR4 sign
aling","Frs2-mediated activation","activated TAK1 mediates p38 MAPK activation","p38MAPK events","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","HIV Transcription Elongation","RSK activation","CREB phosphorylation","Activation of the AP-1 family of transcription factors
","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{EGFR,EPHA1,EPHA10,EPHA2,EPHA3,EPHA4,EPHA5,EPHA6,EPHA7,EPHA8,EPHB1,EPHB2,EPHB3,EPHB4,EPHB6,ERBB2,ERBB3,ERBB4,FLT1,FLT4,KDR,PTK6,RET,SRC,TEK,VEGFA}

> <broad_moa>
{"EGFR inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{Vandetinib,"HSDB 8198",2ivu,Vandetanib,443913-73-3,443913733,Zactima,ZD6474,Caprelsa,"vandetanib (zd6474)","ZD 6474",ZD-6474,UNII-YO460OQ37K,UNIIYO460OQ37K,C22H24BrFN4O2,CHEMBL24828,YO460OQ37K,CHEBI:
49960,GNF-PF-2188,GNFPF2188,MFCD07772346,NCGC00167513-01,NCGC0016751301,DSSTox_CID_26681,DSSToxCID26681,DSSTox-CID-26681,"DSSTox CID 26681",DSSTox,T1656,760766,S1046,"NSC 760766",vandetanib,VANDETANIB
}

> <pdid>
PD003329

> <targets>
{"EGFR(HER) | VEGFR-PDGFR",PDGFR,RET,KIT,VEGFR,FMS}

> <classes>
{"Kinase inhibitor"}

> <pubchem_cids>
{3081361}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    7.3535    1.3069    0.0000 C   0  0
    5.8535    1.3037    0.0000 O   0  0
    5.1051    0.0028    0.0000 C   0  0
    4.6724   -1.3659    0.0000 C   0  0
    6.1220   -1.7517    0.0000 O   0  0
    6.5078   -0.3021    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17771

> <plate>
PLATE 004

> <well>
N15

> <supplier_cmpd_name>
GNE-317

> <ctcr_id>
12220

> <supplier_cmpd_id>
T6845

> <smiles>
COC1(COC1)c1c(C)c2c(s1)c(nc(n2)c1cnc(N)nc1)N1CCOCC1

> <pd_targets>
{MTOR,PIK3CA}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Lipid modifying kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfami
ly"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by FGFR in disease","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Regulation of TP53 Expression and Degradat
ion","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE31,GNE-317,GNE317,1394076-92-6,1394076926,CHEMBL2178608,SCHEMBL19183441,"GNE 317","GNE317; GNE 317",BCP23939,EX-A1558,EXA1558,BDBM50398399,s7798,ZINC72316319,CCG-268819,CCG268819,CS-3961,CS3961,NCG
C00481572-02,NCGC0048157202,BS-15486,BS15486,HY-12763,HY12763,B4991,A13992,T6845}

> <pdid>
PD012812

> <targets>
{PI3K,PI3K/mTOR,mTOR}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{70676303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.6994    4.5206    0.0000 C   0  0
    6.1994    4.5163    0.0000 N   0  0
    5.3212    3.3003    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    1.2961    3.7523    0.0000 C   0  0
    1.2918    5.2523    0.0000 C   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.3143    5.7273    0.0000 C   0  0
    5.7736    7.1552    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -0.0014    1.5008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -5.1592   -3.0180    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.5708   -1.5004    0.0000 S   0  0
   -1.2773   -0.7410    0.0000 N   0  0
   -2.5595   -3.0004    0.0000 O   0  0
   -1.2663   -2.2408    0.0000 O   0  0
   -2.6005    2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 18 31  2  0
 31 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17772

> <plate>
PLATE 004

> <well>
N16

> <supplier_cmpd_name>
Pazopanib

> <ctcr_id>
2306

> <supplier_cmpd_id>
T0097L

> <smiles>
Cn1nc2cc(ccc2c1C)N(C)c3ccnc(Nc4ccc(C)c(c4)[S](N)(=O)=O)n3

> <pd_targets>
{RET,ABL1,ABL2,JAK3,MAPK10,DDR2,LCK,EIF2AK2,PTK6,RAF1,MAP4K2,FGR,FYN,MYLK2,ROS1,STK36,PLK4,MAP2K4,EPHB6,FGFR3,MAP3K11,TXK,LIMK1,MAP3K10,CAMK1G,LIMK2,STK10,KIT,FLT4,FGFR1,FLT1,CDK16,PDGFRB,FRK,TNIK,MAP
K8,NEK2,DDR1,TGFBR2,KDR,MAP4K1,MAP4K3,BMP2K,MAP2K6,CDK11A,MAP3K9,LYN,FLT3,PI4KB,RIPK1,BLK,AURKC,SIK1,TIE1,ACHE,IGF1R,JAK2,GAK,RIOK2,ALK,FER,FGFR2,RIPK2,BRAF,CAMK1,NLK,TTK,PDGFRA,AAK1,ACVR2B,FGFR4,YES1
,MAP3K2,SYK,PTK2,EGFR,CSF1R,CDPK1,MERTK,STK16,MAP4K4,MAP4K5,CDK11B,PIP5K1C,PIP4K2C,MAP3K19,IRAK3,MET,BMPR1B,CDK7,TNK1,TAOK3,TAOK2,MAPK9,FES,HCK,TAOK1,LTK,IRAK1,TYK2,AURKA,TEK,MARK3,AURKB,MAP3K1,MAP2K5
,SRC,SRMS,SIK2,SLK,TNK2,NEK5,ABCB11,ABCC4,ITK,FGF1,SH2B3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Kinase,Transferase,Hydrolase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","CMGC protein 
kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","Atypical protein kinase group","ABCB subfamily","ABCC subfamily","Tyrosine
 protein kinase Ret family","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase S
rc family","Other protein kinase PEK family","TKL protein kinase RAF family","STE protein kinase STE20 family","CAMK protein kinase MLCK family","Tyrosine protein kinase Sev family","Other protein kin
ase ULK family","Other protein kinase PLK family","STE protein kinase STE7 family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","TKL prote
in kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase NEK famil
y","TKL protein kinase STKR family","Other protein kinase NAK family","TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase I
nsR family","Atypical protein kinase RIO family","Tyrosine protein kinase Fer family","Other protein kinase TTK family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase Fak family","Tyrosine protein kinase Axl family","TKL protein kinase IRAK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Alk
 family","CMGC protein kinase JNK subfamily","Other protein kinase PKR","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","TKL protein kinase MLK subfamily","TKL protein kinase LIMK su
bfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PITSLRE subfamily",
"CAMK protein kinase QIK subfamily","Atypical protein kinase RIO2 subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase MEKK2","CMGC protein kin
ase CDK7 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Acetylcholine turnover","ATP-binding cassette transporter family","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"ABCB subfamily","ABCC subfamily
","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Myosin Light Chain Kinase (MLCK) family","STE7 family","CA
MK1 family","Cyclin-dependent kinase (CDK) family","1-phosphatidylinositol 4-kinase family","CAMK-like (CAMKL) family","RIO family","STE11 family","Type I PIP kinases (1-phosphatidylinositol-4-phospha
te 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","PEK family",
"RAF family","KHS subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","Mixed Lineage Kinase (MLK) family","LIM domain kinase (LISK) family","SLK subfamily","TAIRE subfamily","
MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Numb-associated kinase (NAK) family","PITSLRE subfamily","Receptor intera
cting protein kinase (RIPK) family","Aurora kinase (Aur) family","QIK subfamily","RIO2 subfamily","nmo subfamily","TTK family","NAK family","STE20 subfamily","Interleukin-1 receptor-associated kinase 
(IRAK) family","CDK7 subfamily","TAO subfamily","MARK subfamily","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Other PEK 
family kinases","Type XVII RTKs: ROS receptors","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Tec family","LIMK subfamily","Ty
pe III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type XII RTKs: TIE family of 
angiopoietin receptors","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fer family","Syk family","Fak family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I receptor serine/threonine kinases","Ack family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Immune System","Extracellular matrix organization","Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metab
olism,"Circadian Clock","Vesicle-mediated transport","Metabolism of RNA","Neuronal System",Hemostasis,"Nervous system development","Infectious disease","Cytokine Signaling in Immune system","Innate Im
mune System","Non-integrin membrane-ECM interactions",Mitotic,"MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor
 Tyrosine Kinases","Intracellular signaling by second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","rRNA processing","Tran
smission across Chemical Synapses","Signaling by WNT","Signaling by NODAL","Cell surface interactions at the vascular wall","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinas
es","Platelet activation","signaling and aggregation","Adaptive Immune System","Axon guidance","Leishmania infection","Signaling by Interleukins","Toll-like Receptor Cascades","HIV Infection","Influen
za Infection","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","Signaling by FGFR in disease","Oncogenic MAPK signaling","Fc epsilon receptor (FCERI) signaling",
"Neutrophil degranulation","Signaling by KIT in disease","Signaling by VEGF","PIP3 activates AKT signaling","Cellular Senescence","Regulation of mitotic cell cycle","Signaling by TGF-beta Receptor Com
plex in Cancer","Generic Transcription Pathway","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","trans-Golgi Network Vesic
le Budding","rRNA processing in the nucleus and cytosol","Signaling by SCF-KIT","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Beta-catenin independent WNT sig
naling","Signaling by PDGFR in disease","Clathrin-mediated endocytosis","Regulation of signaling by NODAL","Signaling by FGFR","Signaling by BMP","M Phase","Interferon Signaling","Signaling by PTK6","
Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","TCR signaling","FLT3 Signaling","RET signaling","Parasite infection","Signaling by ROBO receptors","Interleukin-2 family signali
ng","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","NS1 Mediated Effects on Host Pathways","G1 Phase","RAF/MAP kinase cascade","Leishmania parasite growth and survival","G2/M
 Transition","EPH-Ephrin signaling","Signaling by FGFR3 in disease","Signaling by RAS mutants","FCERI mediated Ca+2 mobilization","Semaphorin interactions","Drug resistance of KIT mutants","VEGF ligan
d-receptor interactions","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","PTEN Regulation","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle
 proteins","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional regulation by RUNX1","Glycerophospholipid biosynthesis","IGF1R signaling cascade","Golgi Associated Vesicle Biogenesis","Major pathway of rRNA processing in the nucleolus and cytos
ol","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","Ca2+ pathway","Drug resistance of PDGFR mutants","Cargo recognition for clathrin
-mediated endocytosis","Signaling by FGFR4","Transcriptional Regulation by VENTX","Toll Like Receptor 2 (TLR2) Cascade","HIV Life Cycle","Mitotic Metaphase and Anaphase","Interferon alpha/beta signali
ng","PTK6 Down-Regulation","Bile acid and bile salt metabolism","Platelet degranulation","Generation of second messenger molecules","Negative regulation of FLT3","Leishmania phagocytosis","Role of ABL
 in ROBO-SLIT signaling","Interleukin-15 signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Inhibition of PKR","Cyclin D associate
d events in G1","Negative regulation of MAPK pathway","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","EPHB-mediated forward signaling","Signaling by FGFR3
 point mutants in cancer","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant 
receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SMAD2/
3 Phosphorylation Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-mediated signalling","Synthesis of PIPs at the Golgi membrane","MyD88-independent TLR
4 cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PC","IRS-related events triggered by IGF1R","FGFR2 mutant receptor activation","Signalling to ERKs","Post NM
DA receptor activation events","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Toll Like Receptor TLR6
:TLR2 Cascade","Late Phase of HIV Life Cycle","CRMPs in Sema3A signaling","Mitotic Anaphase","Regulation of IFNA signaling","Signalling to ERK5","Synthesis of bile acids and bile salts","FCGR3A-mediat
ed phagocytosis","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Negative feedback regulation of MAPK pathway","FCGR3A-mediate
d IL10 synthesis","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","FGFR3 mutant receptor activation","Sema4D induced cell migratio
n and growth-cone collapse","Signaling by activated point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Recruitment of mit
otic centrosome proteins and complexes","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream of NMD
ARs","FRS-mediated FGFR4 signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Separation 
of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events med
iated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by act
ivated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates TP53 Acetylation","IKK complex recruitment medi
ated by RIP1","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation","HIV Transcription Elongation","p38MAPK events","Activation of the AP-1 family of transcription factors","APC-Cdc
20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FGF1,FGFR1,FGFR3,FLT1,FLT4,ITK,KDR,KIT,PDGFRA,PDGFRB,SH2B3}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Pazopanib,444731-52-6,444731526,GW786034,UNII-7RN5DR86CK,UNII7RN5DR86CK,"Pazopanib (GW-786034)","Pazopanib (GW786034)","GW 786034",790713-33-6,790713336,7RN5DR86CK,"GW 78603",CHEBI:71219,MFCD11616589
,NCGC00188865-01,NCGC0018886501,DSSTox_CID_28659,DSSToxCID28659,DSSTox-CID-28659,"DSSTox CID 28659",DSSTox_RID_82929,DSSToxRID82929,DSSTox-RID-82929,"DSSTox RID 82929",DSSTox_GSID_48733,DSSToxGSID4873
3,DSSTox-GSID-48733,"DSSTox GSID 48733",GW-786034,C21H23N7O2S,CAS-444731-52,CAS44473152,T0097L,SY-Pazopanib,"Pazopanib (GW786034, Votrient)",PAZOPANIB}

> <pdid>
PD003339

> <targets>
{VEGFR,"VEGFR KIT PDGFR"}

> <classes>
{}

> <pubchem_cids>
{10113978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0896   -3.7598    0.0000 O   0  0
   -9.0851   -5.2597    0.0000 C   0  0
   -9.0944   -0.7536    0.0000 O   0  0
   -9.0946    0.7464    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17773

> <plate>
PLATE 004

> <well>
N17

> <supplier_cmpd_name>
BQR-695

> <ctcr_id>
12221

> <supplier_cmpd_id>
T4220

> <smiles>
CNC(=O)CNc1cnc2ccc(cc2n1)c1cc(c(cc1)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QR69,BQR-695,BQR695,1513879-21-4,1513879214,NVP-BQR695,NVPBQR695,"2-((7-(3,4-dimethoxyphenyl)quinoxalin-2-yl)amino)-N-methylacetamide","2((7(3,4dimethoxyphenyl)quinoxalin2yl)amino)Nmethylacetamide","
N~2~-(7-(3,4-Dimethoxyphenyl)quinoxalin-2-Yl)-N-Methylglycinamide","N~2~(7(3,4Dimethoxyphenyl)quinoxalin2Yl)NMethylglycinamide",CHEMBL4129665,BCP28971,s6571,CS-8070,CS8070,BS-15170,BS15170,HY-18748,HY
18748,A16938,Q2745851,T4220}

> <pdid>
PD078509

> <targets>
{PI3KIII¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{112499905}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9074    5.2525    0.0000 N   0  0
   -5.2060    6.0048    0.0000 C   0  0
   -6.5073    5.2571    0.0000 C   0  0
   -7.8064    6.0070    0.0000 C   0  0
   -9.1055    5.2571    0.0000 C   0  0
   -9.1055    3.7571    0.0000 N   0  0
   -7.8065    3.0070    0.0000 C   0  0
   -6.5075    3.7570    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 28  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17774

> <plate>
PLATE 004

> <well>
N18

> <supplier_cmpd_name>
Motesanib

> <ctcr_id>
2084

> <supplier_cmpd_id>
T2288

> <smiles>
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12

> <pd_targets>
{KDR,ABL1,FGR,FLT1,FLT4,FLT3,EGFR,SLK,BLK,BRAF,MAP3K19,MAP3K7,MAP3K20,AURKC,RET,FRK,KIT,PDGFRB,YES1,LYN,PDGFRA,STK10,EPHA6,CIT,LCK,FYN,EIF2AK4,ABL2,CSF1R,RIPK2,JAK1,MAP3K2,HCK,PTK6,RAF1,FGFR1,MAP4K4,T
NNI3K,FGFR4,STK35,MAP3K3,DDR1,EPHA7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","Tyrosine protein kinase VEGFR f
amily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","TKL pro
tein kinase RAF family","STE protein kinase STE11 family","TKL protein kinase MLK family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Eph family","A
GC protein kinase DMPK family","Other protein kinase PEK family","TKL protein kinase RIPK family","Tyrosine protein kinase JakA family","Tyrosine protein kinase FGFR family","Other protein kinase NKF4
 family","Tyrosine protein kinase DDR family","STE protein kinase SLK subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase CRIK subfamily","Tyrosine pr
otein kinase SrcA","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","TK: Ty
rosine kinase","STE20 family","TKL: Tyrosine kinase-like","Other protein kinases","DMPK family","STE11 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily
","RAF family","STE20 subfamily","Mixed Lineage Kinase (MLK) family","Aurora kinase (Aur) family","Other DMPK family kinases","PEK family","Receptor interacting protein kinase (RIPK) family","MSN subf
amily","NKF4 family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","TAK1 subfamily","MLK subfamily","Type XIV RTKs: RET","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Janus kinase (JakA) family","Type V RTKs: FGF (fi
broblast growth factor) receptor family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle","Extracellular matrix organization","Sign
aling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR","RNA Polymerase II Transcription","Innate Immune System","Nervous system development","Intracellular signaling by second me
ssengers","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Cellular responses to stress","Cytokine Signaling in Immune system",Mitotic,"MA
PK family signaling cascades","Non-integrin membrane-ECM interactions","Signaling by VEGF","Leishmania infection","Signaling by Insulin receptor","GPCR downstream signalling","Generic Transcription Pa
thway","Signaling by NTRKs","Toll-like Receptor Cascades","Axon guidance","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by PDGFR in disease","Neutrophil degranulation","RHO G
TPase Effectors","HIV Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Signaling by FGFR in disea
se","Cellular Senescence","Signaling by FGFR","Signaling by Interleukins","VEGFA-VEGFR2 Pathway","Parasite infection","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Ins
ulin receptor signalling cascade","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","PTEN Regulati
on","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","EPH-Ephrin signaling","RHO GTPases activate CIT","Host Interactions of HIV factor
s","Signaling by ROBO receptors","Transcriptional Regulation by VENTX","Toll Like Receptor 5 (TLR5) Cascade","Antiviral mechanism by IFN-stimulated genes","G1 Phase","RAF/MAP kinase cascade","Signalin
g by FGFR1 in disease","Oxidative Stress Induced Senescence","Signaling by FGFR4","Interleukin-1 family signaling","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Anti-inflammatory res
ponse favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 regulates tran
scription of genes involved in BCR signaling","Signalling to ERKs","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Re
gulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","The role of Nef in HIV-1 replication and disease pathogenesis","Role of ABL in ROBO-SLIT signaling",
"MyD88 cascade initiated on plasma membrane","ISG15 antiviral mechanism","Cyclin D associated events in G1","Negative regulation of MAPK pathway","FGFR1 mutant receptor activation","Downstream signali
ng of activated FGFR4","Interleukin-1 signaling","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","PI3K Cascade","EGFR Transactivation by Gastrin","Prolonged ERK activation events","TRI
F(TICAM1)-mediated TLR4 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signal transduction","MAP kinase activation","Negative feed
back regulation of MAPK pathway","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex
","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{FLT1,FLT4,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{"OTESANIB (AMG706",Motesanib,453562-69-1,453562691,"AMG 706","N-(3,3-dimethylindolin-6-yl)-2-(pyridin-4-ylmethylamino)nicotinamide","N(3,3dimethylindolin6yl)2(pyridin4ylmethylamino)nicotinamide",AMG7
06,UNII-U1JK633AYI,UNIIU1JK633AYI,U1JK633AYI,CHEBI:51098,"453562-69-1 (free base)","453562691 (free base)",C22H23N5O,"Motesanib (USAN:INN)","Motesanib (AMG-706)","Motesanib (AMG706)",Mo,T2288,SY-Motes
anib,"Motesanib   (AMG-706)",MOTESANIB}

> <pdid>
PD012969

> <targets>
{c-Kit,PDGFR,VEGFR,KIT,VEGFR1/2/3}

> <classes>
{}

> <pubchem_cids>
{11667893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
   14.4520   -1.9062    0.0000 C   0  0
   12.9528   -1.8595    0.0000 C   0  0
   12.1631   -3.1348    0.0000 C   0  0
   12.2423   -0.5375    0.0000 O   0  0
   10.7422   -0.4908    0.0000 C   0  0
    9.9548   -1.7675    0.0000 C   0  0
    8.4554   -1.7239    0.0000 C   0  0
    7.7466   -0.4076    0.0000 C   0  0
    8.5309    0.8731    0.0000 C   0  0
   10.0303    0.8295    0.0000 C   0  0
   10.8177    2.1062    0.0000 F   0  0
    6.2540   -0.2512    0.0000 C   0  0
    5.2506   -1.3661    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 F   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 F   0  0
    1.3002   -3.7488    0.0000 C   0  0
    4.0367    0.7347    0.0000 C   0  0
    3.0328    1.8492    0.0000 N   0  0
    3.4960    3.2758    0.0000 C   0  0
    4.9631    3.5880    0.0000 N   0  0
    5.9671    2.4736    0.0000 C   0  0
    7.4342    2.7858    0.0000 N   0  0
    5.5039    1.0469    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 17  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 12  1  0
 42 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17775

> <plate>
PLATE 004

> <well>
N19

> <supplier_cmpd_name>
TGR-1202

> <ctcr_id>
12222

> <supplier_cmpd_id>
T4976

> <smiles>
CC(C)Oc1ccc(cc1F)-c1nn([C@@H](C)c2oc3ccc(F)cc3c(=O)c2-c2cccc(F)c2)c2ncnc(N)c12

> <pd_targets>
{CSNK1E,PIK3CD,PIK3CG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CK1 protein kinase group","CK1 protein kinase CK1 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CK1: Casein kinase 1","Lipid modifying kinases","Casein kinase 1 (CK1) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Metabolism,Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Mitotic G2-G2/M phases","Signaling by Interleukins","Phospholipid metabolism","G2/M Trans
ition",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Centrosome maturation","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{GR120,Umbralisib,1532533-67-7,1532533677,rp-5264,rp5264,TGR-1202,TGR1202,RP5264,"TGR-1202 base","TGR1202 base","TGR-1202 free base","TGR1202 free base",UNII-38073MQB2A,UNII38073MQB2A,38073MQB2A,"TGR 
1202","1532533-67-7 (free base)","1532533677 (free base)",Ukoniq,"Umbralisib (USAN)","Umbralisib (USAN/INN)",GTPL8916,CHEMBL3948730,SCHEMBL1555741,T4976}

> <pdid>
PD051438

> <targets>
{PI3K,PI3K¦Ä}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72950888}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -14.3424    3.6434    0.0000 C   0  0
  -15.3461    2.5287    0.0000 C   0  0
  -16.8378    2.6854    0.0000 C   0  0
  -14.5960    1.2296    0.0000 O   0  0
  -13.1288    1.5415    0.0000 N   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 19  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
 27 11  1  0
  9 28  2  0
 28  5  1  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17776

> <plate>
PLATE 004

> <well>
N20

> <supplier_cmpd_name>
Tivozanib

> <ctcr_id>
2567

> <supplier_cmpd_id>
T2456

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC

> <pd_targets>
{FLT4,EPHB2,PDGFRA,FLT1,KDR,FGF2,EGFR,PDGFRB}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: 
Ephrin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growth factor receptors and second mess
engers","Signaling by GPCR","Intracellular signaling by second messengers","Signaling by VEGF","Axon guidance","Signaling by PDGFR in disease","Signaling by FGFR in disease","GPCR downstream signallin
g","PIP3 activates AKT signaling","VEGF ligand-receptor interactions","EPH-Ephrin signaling","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Signaling by FGFR3 in disease","G alpha (q) sign
alling events","Negative regulation of the PI3K/AKT network","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","Imatinib-resistant PDGFR mutants","VEGFR2 mediate
d cell proliferation","Signaling by FGFR3 point mutants in cancer","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR3 mutant receptor activation
","EGFR Transactivation by Gastrin","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FLT1,FLT4,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{"IVOZANIB (AV951","IVOZANIB (AV 951",Tivozanib,475108-18-0,475108180,"475108 18 0",AV-951,AV951,"AV 951","Tivozanib (AV-951)","Tivozanib (AV951)","Tivozanib (AV 951)",KRN-951,KRN951,"KRN 951",UNII-17
2030934T,UNII172030934T,"UNII 172030934T",CHEMBL1289494,AV-951;KRN951,AV951;KRN951,"AV 951;KRN951",AV-951(Tivozanib),AV951(Tivozanib),"AV 951(Tivozanib)",172030934T,fotivda,Kil-8951,Kil8951,"Kil 8951"
,ASP-4130,ASP4130,"ASP 4130","Tivozanib (USAN:INN)",4ase,KIL8951,T,T2456,S1207,"EMD 676483",tivozanib,676483}

> <pdid>
PD003428

> <targets>
{VEGFR-PDGFR,PDGFR,VEGFR,c-Kit}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9911830}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17777

> <plate>
PLATE 004

> <well>
N21

> <supplier_cmpd_name>
LY294002

> <ctcr_id>
4842

> <supplier_cmpd_id>
T2008

> <smiles>
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4

> <pd_targets>
{BLM,LMNA,GMNN,ALDH1A1,SMN1,PMP22,KDM4E,PIK3CD,PIK3CB,PRKDC,PIK3CA,MTOR,PIK3CG,PLK1,PIK3R1,PIK3R2,PIK3C2B,PIM3,CYP2D6,CYP1A2,PIM1,NFKB1,CYP2C19,CYP3A4,PLK3,PDE2A,TSHR,BRD3,PLK2,HIF1A,ALOX15,THPO,CYP2C
9,BRD4,BRD2,PIK3C2A,HSD17B10,CDK8,PDE3A,PDE3B,GSK3B,CSNK2A1,CSNK2A2,CSNK2B,HTR2B,PDE5A,HTR2A,CACNA1C,CACNB2,HTR2C}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reader,Eraser,Transferas
e,Kinase,Protease,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Lysine demethylase","Protein Kinase","
Cysteine protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Phosphodiesterase 2","Peptide receptor (family A GPCR)",Bromodomain,"Phosphodiesterase 3","Small mo
lecule receptor (family A GPCR)","Phosphodiesterase 5","Voltage-gated calcium channel","Tudor domain","Jumonji domain-containing","Atypical protein kinase group","Other protein kinase group","CAMK pro
tein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Phosphodiesterase 2A","Glycohormone rece
ptor","CMGC protein kinase group","Phosphodiesterase 3A","Monoamine receptor","Phosphodiesterase 5A","Atypical protein kinase PIKK family","Other protein kinase PLK family","CAMK protein kinase PIM fa
mily","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase CDK family","CMGC protein kinas
e GSK family","Other protein kinase CK2 family","Serotonin receptor","Atypical protein kinase FRAP subfamily","Other protein kinase PLK2","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Catalytic receptors","Glycerophospholipid turnover","Cytochrome P450","Cyclic nucleotide turnover/signalling","G protein-couple
d receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","Lipid modifying kinases",Atypical,"Receptor kinases","Phosphatidylinositol kinases","CAMK: Calcium/calmodulin-dependent protein kin
ases","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycoprotein hormone receptors","Enzymatic bromodomain-containing protein
s",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","Other protein kinases","Phosphatidylinositol-4-phosphate 3-kinase family","PIM family","Bromodomain kinase (BRDK) family","Cyclin-dependent kinase (CDK) family","Glycogen synthase ki
nase (GSK) family","Other PIKK family kinases","FRAP subfamily","Polo-like kinase (PLK) family","CDK8 subfamily","GSK subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"Metabolism of RNA","Developmental Biology","Immune System","Signal Transduction",Disease,"Gene expression (Transcription)",Hemostasis,"Cellular responses to exte
rnal stimuli","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Metabolism of non-coding RNA","Nervous system development","Cytokine Signaling in Immune system","Signaling by Receptor 
Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Metabolism of lipids","Platelet homeostas
is","Infectious disease","Cellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Signaling by GPCR","Homology Directed Repair","M 
Phase","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","
Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","FLT3 si
gnaling in disease","Biosynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Cellular response to hypoxia","Platelet Aggregation 
(Plug Formation)","SARS-CoV Infections","Branched-chain amino acid catabolism","Signaling by NOTCH1 in Cancer","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Mitotic Metaphase and Anaphase","G1/S Transition","Ethanol oxidation",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","STING mediated induction of 
host immune responses","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Cytochrome P450 - arranged by substrate type","Signaling by FLT3 ITD and 
TKD mutants","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","cGMP effects","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","Biosynthesis of DPA-derived SPMs","Potential therapeutics for SARS","Transcriptional regulation by RUNX3","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-1 Infection","C
lass A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Interleukin receptor SHC signaling","IRS-mediated sign
alling","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome maturation",Xenobiotics,"STAT5 a
ctivation downstream of FLT3 ITD mutants","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","RUNX3
 regulates p14-ARF","Synthesis of PIPs at the early endosome membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-1 Genome Replication and Transcription","Amine ligand-binding
 receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation"
,"Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","ADORA2B mediated anti-inflammatory cytokines production","CD163 mediating an anti-inflamm
atory response","Biosynthesis of DPAn-3-derived protectins and resolvins","Replication of the SARS-CoV-1 genome","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange"
,"Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{AKT1,CHEK1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG,PIM1,PLK1,PRKCA,PRKDC,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"DNA dependent protein kinase inhibitor","mTOR inhibitor","phosphodiesterase inhibitor","PI3K inhibitor","PLK inhibitor"}

> <synonyms>
{154447-36-6,154447366,LY294002,"LY 294002",LY-294002,2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,2(4Morpholinyl)8phenyl4H1benzopyran4one,2-morpholino-8-phenyl-4H-chromen-4-one,2morpholino8phenyl
4Hchromen4one,2-morpholin-4-yl-8-phenyl-4H-chromen-4-one,2morpholin4yl8phenyl4Hchromen4one,UNII-31M2U1DVID,UNII31M2U1DVID,2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one,2(morpholin4yl)8phenyl4Hchromen4o
ne,31M2U1DV,T4079,T2008,"EMD 440202",S1105,ST-420,"LY-294002 hydrochloride",440202}

> <pdid>
PD007784

> <targets>
{PI3K,"PI 3-K",Apoptosis,Autophagy,"Casein Kinase",DNA-PK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{3973}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17778

> <plate>
PLATE 004

> <well>
N22

> <supplier_cmpd_name>
Sorafenib tosylate

> <ctcr_id>
6031

> <supplier_cmpd_id>
T0093

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17779

> <plate>
PLATE 004

> <well>
O3

> <supplier_cmpd_name>
Spermidine

> <ctcr_id>
12223

> <supplier_cmpd_id>
T4893

> <smiles>
NCCCCNCCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermidine,124-20-9,124209,"1,5,10-Triazadecane","1,5,10Triazadecane",4-Azaoctamethylenediamine,4Azaoctamethylenediamine,Spermidin,"4-Azaoctane-1,8-diamine","4Azaoctane1,8diamine","N1-(3-Aminopropyl)
butane-1,4-diamine","N1(3Aminopropyl)butane1,4diamine","N-(3-aminopropyl)butane-1,4-diamine","N(3aminopropyl)butane1,4diamine","1,4-Butanediamine, N-(3-aminopropyl)-","1,4Butanediamine, N(3aminopropyl
)",1,8-Diamino-4-azaoctan,8Diamino4azaoctan,T4893,Spermidine}

> <pdid>
PD000288

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17780

> <plate>
PLATE 004

> <well>
O4

> <supplier_cmpd_name>
2-Picolinic acid

> <ctcr_id>
12224

> <supplier_cmpd_id>
T4850

> <smiles>
OC(=O)C1=CC=CC=N1

> <pd_targets>
{P4HTM,CPHA2,LMNA,AMPC,L3MBTL1,NAPRT,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Oxidoreductase,Hydrolase,Reader,Ligase,Transferase,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,Mitotic,"RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","M Phase","Generic Transcription Pathway","Metabolism of wat
er-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Nicotinate metabolism","Mitotic Anaphase","Regulation of TP53 Activity","Nicotinamide salvagin
g","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{"PICOLINIC ACI","picolinic acid",98-98-6,98986,"2-Picolinic acid","2Picolinic acid","Pyridine-2-carboxylic acid","Pyridine2carboxylic acid","2-Pyridinecarboxylic acid","2Pyridinecarboxylic acid",2-Ca
rboxypyridine,2Carboxypyridine,"o-Pyridinecarboxylic acid","oPyridinecarboxylic acid","alpha-Picolinic acid","alphaPicolinic acid","PYRIDINECARBOXYLIC ACID","alpha-Pyridinecarboxylic acid","alphaPyrid
inecarboxylic acid","Acide p",T4850}

> <pdid>
PD013856

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    5.5882    5.6605    0.0000 O   0  0
    4.4475    4.6864    0.0000 C   0  0  2  0  0  0
    2.9890    5.0368    0.0000 C   0  0  1  0  0  0
    2.4187    6.4223    0.0000 C   0  0
    3.3342    7.6115    0.0000 O   0  0
    2.7629    8.9993    0.0000 P   0  0
    1.2761    9.1979    0.0000 O   0  0
    2.1912   10.3862    0.0000 O   0  0
    3.6779   10.1880    0.0000 O   0  0
    2.2051    3.7579    0.0000 O   0  0
    3.1884    2.6409    0.0000 C   0  0  2  0  0  0
    4.5650    3.1911    0.0000 C   0  0  2  0  0  0
    5.8390    2.3993    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 11 14  1  6
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17781

> <plate>
PLATE 004

> <well>
O5

> <supplier_cmpd_name>
INOSINIC ACID

> <ctcr_id>
12225

> <supplier_cmpd_id>
T4685

> <smiles>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Inosinic acid","5'-inosinic acid","5'inosinic acid","inosine 5'-monophosphate","inosine 5'monophosphate","inosine monophosphate",131-99-7,131997,5'-IMP,5'IMP,IMP,"inosine 5'-phosphate","inosine 5'ph
osphate",INOSINE-5'-MONOPHOSPHATE,INOSINE5'MONOPHOSPHATE,"5'-inosine monophosphate","5'inosine monophosphate",5'-inosinate,5'inosinate,"Polyinosinic acid",Inosine-5'-monophosphori,Inosine5'monophospho
ri,T4685,"INOSINIC ACID"}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{135398640}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17782

> <plate>
PLATE 004

> <well>
O6

> <supplier_cmpd_name>
5-Aminovaleric acid

> <ctcr_id>
12226

> <supplier_cmpd_id>
T5089

> <smiles>
NCCCCC(O)=O

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"AMINOVALERIC ACI","5-Aminovaleric acid","5Aminovaleric acid","5-Aminopentanoic acid","5Aminopentanoic acid",660-88-8,660888,H-5-Ava-OH,H5AvaOH,"delta-Aminovaleric acid","deltaAminovaleric acid","Hom
opiperidinic acid","5-amino-pentanoic acid","5aminopentanoic acid","Pentanoic acid, 5-amino-","Pentanoic acid, 5amino","Valeric acid, 5-amino-","Valeric acid, 5amino","delta-Amino-n-valeric acid","del
taAminonvaleric acid",5-aminopenta,5aminopenta,T5089}

> <pdid>
PD002819

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{138}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17783

> <plate>
PLATE 004

> <well>
O7

> <supplier_cmpd_name>
DL-3-AMINOISOBUTYRIC ACID

> <ctcr_id>
12227

> <supplier_cmpd_id>
T4887

> <smiles>
CC(CN)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L3AMINOISOBUTYRIC ACI","dl-3-Aminoisobutyric acid","dl3Aminoisobutyric acid","3-amino-2-methylpropanoic acid","3amino2methylpropanoic acid",144-90-1,144901,"3-Aminoisobutyric acid","3Aminoisobutyric
 acid",10569-72-9,10569729,"Propanoic acid, 3-amino-2-methyl-","Propanoic acid, 3amino2methyl","dl-beta-Aminoisobutyric acid","dlbetaAminoisobutyric acid","beta-Aminoisobutyric acid","betaAminoisobuty
ric acid",3-Aminoisobutanoate,3Aminoisobutanoate,dl-3-,dl3,T4887,"DL-3-AMINOISOBUTYRIC ACID"}

> <pdid>
PD007259

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{64956}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    6.3990    1.1247    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17784

> <plate>
PLATE 004

> <well>
O8

> <supplier_cmpd_name>
DL-Normetanephrine hydrochloride

> <ctcr_id>
12228

> <supplier_cmpd_id>
T4945

> <smiles>
Cl.COc1cc(ccc1O)C(O)CN

> <pd_targets>
{ALD,AMPC,BLM,PMP22}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Developmental Biology","DNA Double-Strand Break Repair","Nervous system development","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pai
ring and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{01174,1011-74-1,1011741,"Normetanephrine hydrochloride","4-(2-amino-1-hydroxyethyl)-2-methoxyphenol hydrochloride","4(2amino1hydroxyethyl)2methoxyphenol hydrochloride","DL-Normetanephrine hydrochlori
de","DLNormetanephrine hydrochloride","(+/-)-normetanephrine hydrochloride","(+/)normetanephrine hydrochloride",SMR000326765,"Normetanephrine HCl","EINECS 213-787-2","EINECS 2137872",Normetanephrine-,
Normetanephrine,T4945}

> <pdid>
PD034382

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{102542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17785

> <plate>
PLATE 004

> <well>
O9

> <supplier_cmpd_name>
Erythritol

> <ctcr_id>
7304

> <supplier_cmpd_id>
T0583

> <smiles>
OC[C@H](O)[C@H](O)CO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ERYTHRITOL,meso-Erythritol,mesoErythritol,149-32-6,149326,Phycitol,Erythrit,Phycite,Erythrol,"(2R,3S)-butane-1,2,3,4-tetrol","(2R,3S)butane1,2,3,4tetrol",erythro-tetritol,erythrotetritol,"1,2,3,4-But
anetetrol, (2R,3S)-rel-","1,2,3,4Butanetetrol, (2R,3S)rel",Mesoerythritol,Erythrite,L-Erythritol,LErythritol,i-Erythritol,iErythritol,"Erythritol (NF)",MFCD00004710,UNII-RA96B,UNIIRA96B,S4224,Erythrit
ol}

> <pdid>
PD002509

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{222285}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17786

> <plate>
PLATE 004

> <well>
O10

> <supplier_cmpd_name>
Acrylic acid

> <ctcr_id>
12229

> <supplier_cmpd_id>
T4771

> <smiles>
OC(=O)C=C

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{"ACRYLIC ACID","2-Propenoic acid","2Propenoic acid","Propenoic acid",79-10-7,79107,"prop-2-enoic acid","prop2enoic acid","Vinylformic acid","Acroleic acid","Propene acid","Ethylenecarboxylic acid",Po
lyacrylate,"POLYACRYLIC ACID",Propenoate,Carbomer,"Glacial acrylic acid","Acrylic a",T4771,"Acrylic acid"}

> <pdid>
PD007849

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6581}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 25  0  0  1  0            999 V2000
   10.0987    1.8320    0.0000 Na  0  3
    7.5987    1.8320    0.0000 Na  0  3
    5.0987    1.8320    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3271    3.0485    0.0000 O   0  0
   -8.8198    2.8923    0.0000 P   0  0
   -9.4301    1.5221    0.0000 O   0  5
   -7.9385    1.6785    0.0000 O   0  0
   -9.7021    4.1064    0.0000 O   0  0
  -11.1948    3.9502    0.0000 P   0  0
  -11.8051    2.5800    0.0000 O   0  5
  -12.6866    3.7935    0.0000 O   0  5
  -12.0766    5.1636    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 13 24  1  0
 24  9  1  0
  8 25  1  0
 25 26  2  0
 25 27  1  0
 27  5  2  0
M  CHG  6   1   1   2   1   3   1  17  -1  21  -1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17787

> <plate>
PLATE 004

> <well>
O11

> <supplier_cmpd_name>
2'-Deoxycytidine-5'-diphosphate trisodiu

> <ctcr_id>
12230

> <supplier_cmpd_id>
T4972

> <smiles>
[Na+].[Na+].[Na+].Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5115132,"2'-Deoxycytidine-5'-diphosphate trisodium salt","2'Deoxycytidine5'diphosphate trisodium salt",151151-32-5,151151325,"Trisodium 2'-deoxy-5'-O-((phosphonatooxy)phosphinato)cytidine","Trisodium
 2'deoxy5'O((phosphonatooxy)phosphinato)cytidine","2'-Deoxycytidine-5'-diphosphate, trisodiuM salt","2'Deoxycytidine5'diphosphate, trisodiuM salt",DTXSID40747487,HG1133,MFCD00080333,VZ21753,"2'-deoxyc
ytidine 5'-diph","2'deoxycytidine 5'diph",T4972,"2'-Deoxycytidine-5'-diphosphate trisodiu"}

> <pdid>

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{71315445}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    8.9876   -1.1293    0.0000 O   0  0
    8.9876   -2.6293    0.0000 C   0  0
    7.6883   -3.3789    0.0000 O   0  0
   10.2876   -3.3793    0.0000 C   0  0
   11.5876   -2.6293    0.0000 C   0  0
   11.5890   -1.1285    0.0000 C   0  0
   10.2904   -0.3777    0.0000 O   0  0
   12.8883   -0.3789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23  9  1  0
 23 17  1  0
  5 24  1  0
 24 25  1  0
 25  2  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17788

> <plate>
PLATE 004

> <well>
O12

> <supplier_cmpd_name>
Prochlorperazine Maleate

> <ctcr_id>
4299

> <supplier_cmpd_id>
T0385

> <smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"10H-Phenothiazine, 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl- (CAS)","10HPhenothiazine, 2chloro10(3(4methyl1piperazinyl)propyl (CAS)","Compazine maleate",SMR000466275,NSC167375,CPD000466275,MLS0
00758219,MLS001423948,SCHEMBL1806022,CHEMBL1200587,HMS2051A11,NSC748866,CCG-100783,CCG100783,NC00033,NSC-167375,NSC-74,NSC74,T0385,SAM001247054,"Prochlorperazine Maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6436057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7433   -0.3919    0.0000 C   0  0
    8.6194    0.8266    0.0000 C   0  0
   10.1129    0.6780    0.0000 O   0  0
   10.9891    1.8965    0.0000 P   0  0  2  0  0  0
   10.3718    3.2636    0.0000 O   0  0
   11.6063    0.5294    0.0000 O   0  0
   12.4825    1.7480    0.0000 O   0  0
   13.3587    2.9665    0.0000 P   0  0
   12.7414    4.3336    0.0000 O   0  0
   14.2338    4.1847    0.0000 O   0  0
   14.8513    2.8180    0.0000 O   0  0
    5.4979    1.0528    0.0000 S   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
 25 26  1  0
M  CHG  1  17   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17789

> <plate>
PLATE 004

> <well>
O13

> <supplier_cmpd_name>
Thiamine pyrophosphate

> <ctcr_id>
12231

> <supplier_cmpd_id>
T4874

> <smiles>
CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{cocarboxylase,"thiamine diphosphate","thiamin pyrophosphate","thiamin diphosphate",ThPP,"thiamine(1+) diphosphate",ThDP,CHEBI:9532,thiamine-pyrophosphate,thiaminepyrophosphate,136-08-3,136083,thiamin
e-PPi,thiaminePPi,thiamin-PPi,thiaminPPi,UNII-Q57971654Y,UNIIQ57971654Y,NCGC00160617-01,NCGC0016061701,Q57971654Y,T4874,"Thiamine pyrophosphate"}

> <pdid>
PD014806

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1132}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  8  2  0
 13 14  1  0
 14  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17790

> <plate>
PLATE 004

> <well>
O14

> <supplier_cmpd_name>
Pramipexole

> <ctcr_id>
6377

> <supplier_cmpd_id>
T1476

> <smiles>
CCCN[C@H]1CCc2nc(N)sc2C1

> <pd_targets>
{DRD3,DRD2,SIGMAR1,DRD4,DRD1,DRD5,HTR1A,ADRA2A,HTR2A,HTR7,ADRA2C,HRH2,ADRB2,HTR1B,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{pramipexole,104632-26-0,104632260,(-)-Pramipexole,()Pramipexole,Sifrol,Mirapexin,Pramipexol,"(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo(d)thiazole-2,6-diamine","(S)N6Propyl4,5,6,7tetrahydrobenzo(d)thiazol
e2,6diamine",Pramipexolum,(S)-Pramipexole,(S)Pramipexole,Mirapex,SUD919CL2Y,U-98528E,U98528E,(S)-2-Amino-4,(S)2Amino4,5,6,7-tetrahydro-6-(propylamino)benzoth,7tetrahydro6(propylamino)benzoth,T1476,S24
60,SAM001247006,Prestw-1316,Pramipexole,CPD000449298}

> <pdid>
PD002907

> <targets>
{"Dopamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{119570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17791

> <plate>
PLATE 004

> <well>
O15

> <supplier_cmpd_name>
4-Hydroxyphenylpyruvic acid

> <ctcr_id>
12232

> <supplier_cmpd_id>
T4858

> <smiles>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <pd_targets>
{SLC22A6,SLC22A20}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYPHENYLPYRUVIC ACI","4-Hydroxyphenylpyruvic acid","4Hydroxyphenylpyruvic acid",156-39-8,156398,"3-(4-Hydroxyphenyl)-2-oxopropanoic acid","3(4Hydroxyphenyl)2oxopropanoic acid",Testacid,"p-Hydro
xyphenylpyruvic acid","pHydroxyphenylpyruvic acid",4-hydroxyphenylpyruvate,4hydroxyphenylpyruvate,"3-(4-Hydroxyphenyl)pyruvic acid","3(4Hydroxyphenyl)pyruvic acid",Testacide,"(P-HYDROXYPHENYL)PYRUVIC 
ACID","(PHYDROXYPHENYL)PYRUVIC ACID",3-(p,3(p,T4858}

> <pdid>
PD005526

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{979}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    7.6894   -1.1304    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
   -0.0031   -1.4947    0.0000 C   0  0
   -0.0093   -2.9946    0.0000 C   0  0
   -1.3114   -3.7393    0.0000 C   0  0
   -2.6073   -2.9839    0.0000 C   0  0
   -2.6011   -1.4840    0.0000 C   0  0
   -1.2990   -0.7393    0.0000 C   0  0
   -1.2928    0.7607    0.0000 C   0  0
   -2.5770   -0.0145    0.0000 C   0  0
   -1.2514    2.2601    0.0000 C   0  0
    0.0093    1.5053    0.0000 C   0  0
    0.0154    3.0053    0.0000 C   0  0
    1.3176    3.7500    0.0000 C   0  0
    2.6135    2.9946    0.0000 C   0  0
    2.6073    1.4946    0.0000 C   0  0
    1.3052    0.7500    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17792

> <plate>
PLATE 004

> <well>
O16

> <supplier_cmpd_name>
Melitracen hydrochloride

> <ctcr_id>
12233

> <supplier_cmpd_id>
T4274

> <smiles>
Cl.CN(C)CC\C=C2/c1ccccc1C(C)(C)c3ccccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MELITRACEN HYDROCHLORIDE",10563-70-9,10563709,"Melitracen HCl","Thymeol hydrochloride","Melitracene hydrochloride","N 7001","U-24,973A","U24,973A",UNII-J3448GKP5W,UNIIJ3448GKP5W,"Melitracen (hydroch
loride)",J3448GKP5W,"Dixeran; Melixeran; U 24973A",NSC78229,U-24,U24,T4274,"Melitracen hydrochloride"}

> <pdid>
PD014108

> <targets>
{D1,D2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{25381}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  1  0            999 V2000
    6.8954   -2.4633    0.0000 Cl  0  0
    4.3954   -2.4633    0.0000 Cl  0  0
   -0.4763   -3.7706    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0  2  0  0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17793

> <plate>
PLATE 004

> <well>
O17

> <supplier_cmpd_name>
L-Histidinol dihydrochloride

> <ctcr_id>
12234

> <supplier_cmpd_id>
T4899

> <smiles>
Cl.Cl.N[C@H](CO)Cc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HISTIDINOL DIHYDROCHLORID","L-Histidinol dihydrochloride","LHistidinol dihydrochloride",1596-64-1,1596641,"L-(-)-Histidinol dihydrochloride","L()Histidinol dihydrochloride","beta-Aminoimidazole-4-pr
opanol dihydrochloride","betaAminoimidazole4propanol dihydrochloride","(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride","(S)2Amino3(1Himidazol4yl)propan1ol dihydrochloride","EINECS 216-482
-2","EINECS 2164822",(S)-2-Amino-3-(4-,(S)2Amino3(4,T4899}

> <pdid>

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{197743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    8.1484   -1.5012    0.0000 Cl  0  5
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9852    2.6764    0.0000 Cl  0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6528   -0.2484    0.0000 O   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -0.4925   -4.1079    0.0000 C   0  0
   -1.0733   -5.4909    0.0000 C   0  0
   -2.5615   -5.6793    0.0000 C   0  0
   -3.4687   -4.4848    0.0000 C   0  0
   -2.8879   -3.1018    0.0000 C   0  0
    5.6484   -1.5012    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 14 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17794

> <plate>
PLATE 004

> <well>
O18

> <supplier_cmpd_name>
SCH 23390 hydrochloride

> <ctcr_id>
4429

> <supplier_cmpd_id>
T4369

> <smiles>
[Cl-].CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3.[H+]

> <pd_targets>
{MAPK1,LMNA,DRD5,DRD2,ADCY2,KCNJ6,NFO,KCNJ4,NFKB1,TSHR,THPO,CYP1A2,CYP2D6,CHRM1,HSD17B10,CYP3A4,ALOX15,HTR2A,KMT2A,MEN1,LEF,HTR2C,HTR2B,SIGMAR1,DRD3,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Kinase,"Family A G protein-coupled receptor",Lyase,"Protein Kinase","Small molecule receptor (family A GPCR)","CMGC protein kinase group","Monoamine
 receptor","CMGC protein kinase MAPK family","Dopamine receptor","CMGC protein kinase ERK1","Ion channel","Voltage-gated ion channel",Hydrolase,"Potassium channels","Inwardly rectifying potassium chan
nel","Other cytosolic protein","Unclassified protein","Cytochrome P450",Oxidoreductase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 
3","Glycohormone receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 3A4
","Epigenetic regulator",Reader,Protease,Bromodomain,"Metallo protease","Metallo protease MAE clan","Serotonin receptor","Metallo protease M34 family","Cytochrome P450 family 2C","Cytochrome P450 2C19
"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Dopamine receptors","Adenylyl cyclases 
(ACs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Ion channels","Voltage-gated ion channels","Potassium channels","Inwardly rectifying potassium channels","Cytochrome P450","Gl
ycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family","Other protein targets","Eicosanoid turnover","Sigma receptors"
,Lipoxygenases,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Signal Transduction","Neuronal System","Innate Immune System",Mitotic,"Infectious disease","Signaling by GPCR","Transmission across Chemical Synapses","Toll-like
 Receptor Cascades","M Phase","Leishmania infection","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase an
d Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","GABA receptor activation","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Amine ligand-binding receptors","GABA B receptor activation","MAP kinase activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inf
lammatory cytokines production","Dopamine receptors","Activation of GABAB receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Adenylate
 cyclase inhibitory pathway","ERK/MAPK targets","ERKs are inactivated","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits",Hemostasis,Metabolism,"Cytokine Signaling in Immune system"
,"Platelet activation","signaling and aggregation","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by Interleukins","Platelet Aggregation (Plug Fo
rmation)","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Interleukin-1 family signaling","Cytochrome P45
0 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Uptake and actions of bacterial toxins","SARS-CoV Infections","
Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Ser
otonin receptors"}

> <broad_targets>
{DRD1,DRD5}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{125941-87-9,125941879,"SCH 23390 HYDROCHLORIDE","SCH-23390 hydrochloride","SCH23390 hydrochloride","R(+)-SCH-23390 hydrochloride","R(+)SCH23390 hydrochloride",UNII-4S8T3E2F4Z,UNII4S8T3E2F4Z,"(R)-(+)-
Sch 23390 Hydrochloride","(R)(+)Sch 23390 Hydrochloride","SCH23390 HCl",4S8T3E2F4Z,"125941-87-9 (HCl)","125941879 (HCl)","SCH-23390 (hydrochlor","SCH23390 (hydrochlor",SAM001247098,CPD000326935}

> <pdid>
PD047114

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11957535}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7432    0.0000 N   0  0
   -7.7984   -2.9933    0.0000 C   0  0
   -9.0975   -3.7433    0.0000 C   0  0
   -9.0975   -5.2433    0.0000 C   0  0
   -7.7985   -5.9933    0.0000 C   0  0
   -6.4994   -5.2433    0.0000 C   0  0
  -10.3972   -5.9936    0.0000 C   0  0
  -10.5331   -7.4746    0.0000 N   0  0
  -11.9998   -7.7886    0.0000 O   0  0
  -12.7510   -6.4912    0.0000 C   0  0
  -11.7489   -5.3750    0.0000 C   0  0
  -12.2145   -3.9491    0.0000 C   0  0
  -13.6821   -3.6393    0.0000 C   0  0
  -14.6842   -4.7554    0.0000 C   0  0
  -14.2187   -6.1814    0.0000 C   0  0
  -16.1519   -4.4456    0.0000 F   0  0
   -1.2990   -5.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
  9 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17796

> <plate>
PLATE 004

> <well>
O20

> <supplier_cmpd_name>
Ocaperidona

> <ctcr_id>
12236

> <supplier_cmpd_id>
T3497

> <smiles>
Cc1cccn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C

> <pd_targets>
{HTR1D,HTR1B,HTR1A,DRD2,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors","Dopamine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Ocaperidone,129029-23-8,129029238,UNII-26HUS7139V,UNII26HUS7139V,Ocaperidona,R79598,26HUS7139V,"R 79598",Ocaperidonum,"Ocaperidonum (INN-Latin)","Ocaperidonum (INNLatin)","Ocaperidona (INN-Spanish)",
"Ocaperidona (INNSpanish)","Ocaperidone (USAN)","Ocaperidone (USAN:INN:BAN)",ACMC-20bqdk,ACMC20bqdk,GTPL46,SCHEMBL122321,CHEMBL210461,T3497}

> <pdid>
PD047964

> <targets>
{D2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{71351}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17797

> <plate>
PLATE 004

> <well>
O21

> <supplier_cmpd_name>
Tricosanoic acid

> <ctcr_id>
12237

> <supplier_cmpd_id>
T4855

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"RICOSANOIC ACI","TRICOSANOIC ACID",2433-96-7,2433967,"n-Tricosanoic acid","nTricosanoic acid","Tricosylic acid",UNII-MUC9A0MS6V,UNIIMUC9A0MS6V,MUC9A0MS6V,22FA,CHEBI:42394,MFCD00002808,F23,C23:0,TRIC
OSANOICACID,"1-Tricosanoic acid","1Tricosanoic acid",n-Tricosanoate,nTricosanoate,"EINECS 219-419-7","EINECS 2194197",ACMC-1CR37,ACMC1CR37,SCHEMBL250860,CHEMB}

> <pdid>
PD156167

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{17085}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
    0.0000    0.6568    0.0000 C   0  0  2  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    2.6932   -4.6829    0.0000 C   0  0
    1.9623   -5.9928    0.0000 C   0  0
    2.7311   -7.2808    0.0000 C   0  0
    4.2309   -7.2590    0.0000 C   0  0
    4.9619   -5.9492    0.0000 C   0  0
    4.1931   -4.6612    0.0000 C   0  0
    0.4260   -3.4119    0.0000 C   0  0
   -0.3092   -4.7195    0.0000 C   0  0
   -1.8091   -4.7367    0.0000 C   0  0
   -2.5740   -3.4463    0.0000 C   0  0
   -1.8389   -2.1388    0.0000 C   0  0
   -0.3390   -2.1216    0.0000 C   0  0
    8.7619   -0.7614    0.0000 C   0  0
    8.7619   -2.2614    0.0000 S   0  0
    7.4627   -3.0110    0.0000 O   0  0
   10.0612   -3.0110    0.0000 O   0  0
    8.7619   -3.7614    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
M  CHG  2   2   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17798

> <plate>
PLATE 004

> <well>
O22

> <supplier_cmpd_name>
Benztropine mesylate

> <ctcr_id>
4750

> <supplier_cmpd_id>
T1336

> <smiles>
C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW123,"RESTW 123","BENZTROPINE MESYLATE",Cogentin,132-17-2,132172,"132 17 2","Benztropine mesilate","Benztropine methanesulfonate","benzatropine mesylate","Benzatropine mesilate",UNII-WMJ8TL7510,U
NIIWMJ8TL7510,"UNII WMJ8TL7510",Benztropine,S3163,Prestw-1236,"Benztropine mesylate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3246155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 N   0  0
    9.3943   -1.3075    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 N   0  0
    8.9334    1.2500    0.0000 C   0  0
   10.3656    1.6508    0.0000 N   0  0
   10.4097    3.1502    0.0000 N   0  0
    8.9974    3.6554    0.0000 C   0  0
    8.0804    2.4683    0.0000 O   0  0
    8.5765    5.0933    0.0000 C   0  0
    9.6118    6.1787    0.0000 C   0  0
    7.1189    5.4477    0.0000 C   0  0
    8.1544    6.5327    0.0000 C   0  0
   10.8705   -1.0413    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 22 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17799

> <plate>
PLATE 004

> <well>
P3

> <supplier_cmpd_name>
AZD8835

> <ctcr_id>
12238

> <supplier_cmpd_id>
T6774

> <smiles>
CCn1c(nc(n1)C1CCN(CC1)C(=O)CCO)c1cnc(c(n1)c1nnc(o1)C(C)(C)C)N

> <pd_targets>
{PIK3CB,PIK3CA,PIK3CG,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lip
ids","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Insulin receptor signalling cascade","S
ignaling by FGFR1 in disease","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane"
,"Interleukin receptor SHC signaling","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{PIK3CA,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD8835,AZD-8835,1620576-64-8,1620576648,"AZD 8835",UNII-8B97A88D35,UNII8B97A88D35,8B97A88D35,"compound 25 (PMID: 26475521)",GTPL8915,CHEMBL3894518,SCHEMBL15877923,"AZD 8835 (WHO-DD)","AZD 8835 (WHOD
D)",BDBM185362,BCP20347,EX-A2295,EXA2295,NSC786099,s7966,ZINC145460849,CCG-269444,CCG269444,CS-4984,CS4984,NSC-786099,T6774}

> <pdid>
PD012802

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{76685059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  1  0            999 V2000
    2.4192   -8.3243    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
   -1.3785   -0.8955    0.0000 O   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
    5.0672   -5.3760    0.0000 S   0  0
    4.4618   -6.7484    0.0000 O   0  0
    5.9528   -6.5866    0.0000 O   0  0
    6.5593   -5.2145    0.0000 C   0  0
    7.4460   -6.4253    0.0000 C   0  0
    8.9376   -6.2660    0.0000 C   0  0
    9.5453   -4.8947    0.0000 Cl  0  0
    9.8213   -7.4780    0.0000 C   0  0
    9.2136   -8.8494    0.0000 C   0  0
    7.7221   -9.0088    0.0000 C   0  0
    6.8383   -7.7968    0.0000 C   0  0
    5.3468   -7.9562    0.0000 Cl  0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 C   0  0
   -0.6776   -9.3422    0.0000 C   0  0
   -2.1432   -9.6615    0.0000 O   0  0
    0.3320  -10.4528    0.0000 N   0  0
    1.8079  -10.2697    0.0000 C   0  0
    2.4273  -11.6359    0.0000 C   0  0
    1.3194  -12.6471    0.0000 C   0  0
    0.0153  -11.9060    0.0000 C   0  0  2  0  0  0
   -1.3526  -12.5170    0.0000 C   0  0
   -1.5087  -14.0096    0.0000 N   0  0
   -2.8035  -14.7413    0.0000 C   0  0
   -2.4879  -16.2077    0.0000 C   0  0
   -0.9957  -16.3606    0.0000 C   0  0
   -0.3891  -14.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  4 28  2  0
 28 29  1  0
 28 30  1  0
 30  2  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17800

> <plate>
PLATE 004

> <well>
P4

> <supplier_cmpd_name>
PHA-665752

> <ctcr_id>
7744

> <supplier_cmpd_id>
T6128

> <smiles>
Cc1[nH]c(\C=C/2\C(=O)Nc3ccc(cc23)S(=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@@H]5CN6CCCC6

> <pd_targets>
{CLK3,HIPK2,NUAK2,DCLK3,MAP2K5,MET,SRC,CLK1,NTRK3,CDK4,DDR1,PAK1,TYK2,CAMK1,CASK,PRPF4B,FLT3,MST1R,KDR,ABL1,KIT,STK10,CDK16,CAMKK2,CDK14,INSRR,BMP2K,PAK5,HIPK1,GAK,YES1,RPS6KA6,MYLK,CDK15,MAP4K4,EIF2A
K4,BMPR2,CDK7,PDGFRB,GRK1,MAP4K3,RIPK1,RPS6KA3,DCLK1,ROCK2,NTRK1,MAP4K1,PIP5K1A,CSNK2A2,JAK1,NEK2,PIP4K2B,FGFR1,FGFR3,INSR,AURKC,DDR2,STK3,MAP4K5,HUNK,SLK,RET,NIM1K,CAMK2G,MAK,PRKAA2,TBK1,NUAK1,TNIK,M
AP3K19,CAMKK1,MYLK2,CSNK1D,GRK7,HIPK4,MAP3K7,CAMK2A,PTK2B,CSNK1E,MAP3K3,CDK18,ULK1,STK17B,ABL2,PHKG2,MAPK7,MAP2K1,RIOK3,CDKL2,RPS6KA5,CSF1R,NTRK2,PHKG1,PLK2,CILK1,TAOK3,TAOK1,MAP2K2,AURKB,JAK3,TEK,CDK
9,AXL,BLK,PAK3,ROS1,ALK,EPHB6,STK17A,MAP3K4,PDGFRA,IRAK3,IKBKE,SRPK3,ULK2,IRAK4,EPHA8,RIOK1,TSSK1B,SRPK2,STK16,STK11,TYRO3,MAP3K2,PLK4,MARK2,FGFR2,STK33,PTK2,MINK1,DCLK2,IRAK1,FLT4,RPS6KB1,CLK2,MAP3K1
3,JAK2,FGR,SRPK1,MAP4K2,EGFR,MERTK,CAMK2D,PRKAA1,CDK17,LCK,TIE1,HIPK3,MAP3K12,AAK1,SIK2,TAOK2,STK26,CAMK1D,GRK4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC pr
otein kinase group","TKL protein kinase group","CK1 protein kinase group","Atypical protein kinase group","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 
family","CAMK protein kinase DCAMK1 family","STE protein kinase STE7 family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine pr
otein kinase DDR family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Abl family","CMGC protein kinase CDK family","Other protein kinase CAMKK family","Tyrosine protein kinase InsR family","Other protein kinase NAK family","AGC protein kinase RSK family","CAMK protein k
inase MLCK family","Other protein kinase PEK family","TKL protein kinase STKR family","AGC protein kinase GRK family","TKL protein kinase RIPK family","AGC protein kinase DMPK family","Other protein k
inase CK2 family","Other protein kinase NEK family","Tyrosine protein kinase FGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","CAMK protein kinase CAMK2 family","CMG
C protein kinase RCK family","Other protein kinase IKK family","STE protein kinase STE11 family","CK1 protein kinase CK1 family","TKL protein kinase MLK family","Tyrosine protein kinase Fak family","O
ther protein kinase ULK family","CAMK protein kinase DAPK family","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","Atypical protein kinase RIO family","CMGC protein kinase CDKL fami
ly","Other protein kinase PLK family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Sev family","TKL protein kinase IRAK family","CMGC protein kina
se SRPK family","Tyrosine protein kinase Eph family","CAMK protein kinase TSSK family","CAMK protein kinase unique family","Tyrosine protein kinase EGFR family","CMGC protein kinase HIPK subfamily","C
AMK protein kinase NuaK subfamily","STE protein kinase PAKA subfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","Other protein kinase Meta subfamily","CMGC protein kina
se PFTAIRE","STE protein kinase PAKB subfamily","AGC protein kinase RSK subfamily","STE protein kinase MSN subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 2 subfamily","
CMGC protein kinase CDK7 subfamily","AGC protein kinase GRK subfamily","STE protein kinase KHS subfamily","AGC protein kinase ROCK subfamily","STE protein kinase MST subfamily","CAMK protein kinase NI
M1 subfamily","CMGC protein kinase MAK","CAMK protein kinase AMPK subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase MEKK2","CMGC protein kinase PCTAIRE","CMGC protein kinase ERK5","At
ypical protein kinase RIO3 subfamily","AGC protein kinase MSK subfamily","Other protein kinase PLK2","STE protein kinase TAO subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase STKR Ty
pe 1 subfamily","Atypical protein kinase RIO1 subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LZK subfamily",
"CAMK protein kinase QIK subfamily","STE protein kinase YSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"CLK family","Dual-specificity tyrosine-(Y)-phos
phorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","DCAMKL family","STE7 family","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","STE20 family","CAMK1 family","CASK fa
mily","Other protein kinases","RSK family","Myosin Light Chain Kinase (MLCK) family","TKL: Tyrosine kinase-like","G protein-coupled receptor kinases (GRKs)","DMPK family","Type I PIP kinases (1-phosph
atidylinositol-4-phosphate 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","CAMK2 family","RCK family","Casein kinase 1 (CK1) family","STE11 family","Death
-associated kinase (DAPK) family","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases)","RIO family","Cyclin-dependent kinase-like (CDKL) family","SRPK family","Testis 
specific kinase (TSSK) family","CAMK-unique family","HIPK subfamily","NuaK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK4 subfamily","PAKA subfamily","PRP4
 subfamily","SLK subfamily","TAIRE subfamily","CAMKK family","Numb-associated kinase (NAK) family","PAKB subfamily","RSK subfamily","MSN subfamily","PEK family","Receptor serine/threonine kinase (RSTK
) family","CDK7 subfamily","Opsin/rhodopsin kinases","KHS subfamily","Receptor interacting protein kinase (RIPK) family","Rho kinase","Casein kinase 2 (CK2) family","NIMA (never in mitosis gene a)- re
lated kinase (NEK) family","Aurora kinase (Aur) family","MST subfamily","HUNK subfamily","NIM1 subfamily","AMPK subfamily","IKK family","STE20 subfamily","Mixed Lineage Kinase (MLK) family","Unc-51-li
ke kinase (ULK) family","ERK subfamily","RIO3 subfamily","MSK subfamily","Polo-like kinase (PLK) family","TAO subfamily","CDK9 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RIO1
 subfamily","NAK family","LKB subfamily","MARK subfamily","p70 subfamily","QIK subfamily","YSK subfamily","GRK4 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Src family","T
ype VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF 
(vascular endothelial growth factor) receptor family","Abl family","Meta subfamily","Type II RTKs: Insulin receptor family","GCN2 subfamily","Type II receptor serine/threonine kinases","Type V RTKs: F
GF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","TAK1 subfamily","Fak family","Type XII RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) re
ceptor family","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","LZK subfamily","Type I RTKs: ErbB (epidermal g
rowth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Cell Cycle","Extracellular matrix organization","Immune System","Neuronal System",Disease,"Vesicle-mediated transport"
,"Cellular responses to external stimuli",Metabolism,Autophagy,"Metabolism of RNA",Hemostasis,"Programmed Cell Death","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervou
s system development",Mitotic,"Non-integrin membrane-ECM interactions","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Infectious disease","Diseases of signal transducti
on by growth factor receptors and second messengers","Innate Immune System","Membrane Trafficking","Signaling by Rho GTPases","Cellular responses to stress","Signaling by TGFB family members","Intrace
llular signaling by second messengers","Signaling by GPCR","Metabolism of lipids","Signaling by Hippo",Macroautophagy,"Metabolism of carbohydrates","rRNA processing","MAPK family signaling cascades","
MTOR signalling","Cell surface interactions at the vascular wall",Apoptosis,"Generic Transcription Pathway","Signaling by NTRKs","Axon guidance","Mitotic G1 phase and G1/S transition","Interferon Sign
aling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Insulin receptor","Signaling by MST1","Signaling by VEGF","Leishmania infection","Signaling by KIT in disease","N
eutrophil degranulation","trans-Golgi Network Vesicle Budding","RHO GTPase Effectors","Cellular Senescence","Response of EIF2AK4 (GCN2) to amino acid deficiency","Signaling by BMP","HIV Infection","PI
P3 activates AKT signaling","GPCR downstream signalling","Toll-like Receptor Cascades","Phospholipid metabolism","Regulation of mitotic cell cycle","Signaling by FGFR in disease","Mitotic G2-G2/M phas
es","Signaling by Interleukins","Selective autophagy","Glycogen metabolism","rRNA processing in the nucleus and cytosol","M Phase","MAPK1/MAPK3 signaling","Signaling by PDGFR in disease","mTORC1-media
ted signalling","Clathrin-mediated endocytosis","Apoptotic execution phase","Transcriptional Regulation by TP53","Signaling by NTRK1 (TRKA)","Semaphorin interactions","Signaling by NTRK3 (TRKC)","G1 P
hase","EPH-Ephrin signaling","Interferon alpha/beta signaling","Activation of NMDA receptors and postsynaptic events","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","Parasite infection",
"Drug resistance of KIT mutants","Signaling by ROBO receptors","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","RHO GTPases activate PAKs","Oxidative Stress Induced Sen
escence","HIV Life Cycle","Negative regulation of the PI3K/AKT network","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 5 (TLR5) Cascade","PI Metabolism","Ant
iviral mechanism by IFN-stimulated genes","APC/C-mediated degradation of cell cycle proteins","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","RET signaling","G2/M Transition","Interle
ukin-2 family signaling","Interleukin-1 family signaling",Mitophagy,"Glycogen breakdown (glycogenolysis)","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional Regulation by
 VENTX","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mutants","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR2 in 
disease","VEGF ligand-receptor interactions","G alpha (q) signalling events","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","Apoptotic cleavage of cellular pr
oteins","Regulation of TP53 Activity","Signalling to ERK5","Sema4D in semaphorin signaling","Signalling to ERKs","Activated NTRK3 signals through PI3K","Cyclin D associated events in G1","EPHB-mediate
d forward signaling","Regulation of IFNA signaling","Post NMDA receptor activation events","Assembly and cell surface presentation of NMDA receptors","IRS-mediated signalling","VEGFR2 mediated cell pr
oliferation","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Activation of RAC1","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV Life Cycle",PI5P,"
PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction","MyD88-independent TLR4 cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","ISG15 an
tiviral mechanism","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","FGFR1 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Centrosome maturation
","Interleukin-2 signaling","Interleukin-1 signaling","Receptor Mediated Mitophagy","Role of ABL in ROBO-SLIT signaling","Activation of TRKA receptors","Mitotic Anaphase","Interleukin-15 signaling","R
UNX1 regulates transcription of genes involved in BCR signaling","Ephrin signaling","Imatinib-resistant PDGFR mutants","Toll Like Receptor TLR6:TLR2 Cascade","EPHA-mediated growth cone collapse","FGFR
2 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis",
"Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","Signalling to RAS","Activation of RAC1 downstream of NMDARs","PI3K Cascade","FCGR3A
-mediated phagocytosis","Activation of AMPK downstream of NMDARs","FCGR3A-mediated IL10 synthesis","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of 
the HIV genome","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events
","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Loss of p
roteins required for interphase microtubule organization from the centrosome","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Separation of Sister Chromatids","MyD88
:MAL(TIRAP) cascade initiated on plasma membrane","Activated point mutants of FGFR2","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to cla
thrin adapters","p38MAPK events","RSK activation","HIV Transcription Elongation",Inactivation,"recovery and regulation of the phototransduction cascade","IKK complex recruitment mediated by RIP1","MAP
K targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates 
TP53 Acetylation","Signaling by activated point mutants of FGFR3","Ras activation upon Ca2+ influx through NMDA receptor","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitot
ic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Frs2-mediated activation","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","Tat-mediated
 elongation of the HIV-1 transcript","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactiva
ted"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{SCHEMBL93657,CHEBI:91394,ZINC33359844,S1070,PHA-665752}

> <pdid>
PD013025

> <targets>
{c-Met}

> <classes>
{}

> <pubchem_cids>
{87065666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9087   -5.2482    0.0000 C   0  0
    5.2103   -5.9938    0.0000 C   0  0
    5.2154   -7.4937    0.0000 F   0  0
    6.5068   -5.2394    0.0000 C   0  0
    6.5017   -3.7394    0.0000 C   0  0
    7.7982   -2.9850    0.0000 F   0  0
    5.2001   -2.9938    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 O   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17801

> <plate>
PLATE 004

> <well>
P5

> <supplier_cmpd_name>
AZD8186

> <ctcr_id>
12239

> <supplier_cmpd_id>
T6773

> <smiles>
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CG,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by Interleukins","Phospholipid metabolism","Signaling by Insulin receptor","Signaling by FGFR1 in disease",Interleu
kin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasm
a membrane","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CB,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD8186,1627494-13-6,1627494136,AZD-8186,AIQ4OWD0RA,UNII-AIQ4OWD0RA,UNIIAIQ4OWD0RA,CHEMBL3408248,"AZD 8186",1296270-45-5,1296270455,GTPL8527,SCHEMBL1636956,AMY16571,EX-A1649,EXA1649,BDBM50070322,MFCD
27987908,NSC777572,NSC799352,s7694,AKOS025404922,ZINC116734639,ACN-037528,ACN037528,CCG-269309,CCG269309,CS-4975,CS4975,T6773}

> <pdid>
PD012988

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{52913813}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -5.1932   -3.0031    0.0000 O   0  0
   -6.4957   -0.7554    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17802

> <plate>
PLATE 004

> <well>
P6

> <supplier_cmpd_name>
Coumarin-3-carboxylic acid

> <ctcr_id>
12240

> <supplier_cmpd_id>
TJS0339

> <smiles>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O

> <pd_targets>
{CA1,RORC,CA15,CA9,CA3,AMPC,CA6,MAOB,CA13,CA7,CA4,CA12,CA5A,CA5B,CA14,TSHR,GPR35}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Lyase,"Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Peptide receptor (fam
ily A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group F m
ember 3","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Catecholamine turnover","G protein-coupled receptors","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","Orphan
 and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Transport of small molecules",Disease,"Signal Transduction","Cytokine Signaling in Immune system
","RNA Polymerase II Transcription","Cellular responses to stress","Reversible hydration of carbon dioxide","Biological oxidations","O2/CO2 exchange in erythrocytes","Infectious disease","Signaling by
 GPCR","Signaling by Interleukins","Generic Transcription Pathway","Cellular response to hypoxia","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","L
eishmania infection","GPCR ligand binding","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","Regulation of gene expression by Hypoxia-inducible Factor","Amine Oxidase reactions"
,"Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","Biogenic amines are oxidatively deami
nated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B 
mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OUMARIN3CARBOXYLIC ACI","Coumarin-3-carboxylic acid","Coumarin3carboxylic acid",531-81-7,531817,"2-Oxo-2H-chromene-3-carboxylic acid","2Oxo2Hchromene3carboxylic acid",3-Carboxycoumarin,3Carboxycouma
rin,"2-Oxochromene-3-carboxylic acid","2Oxochromene3carboxylic acid","2-Oxobenzopyran-3-carboxylic acid","2Oxobenzopyran3carboxylic acid","2-Oxo-2H-1-benzopyran-3-carboxylic acid","2Oxo2H1benzopyran3c
arboxylic acid",2H-1-BENZOPYRAN-3-C,2H1BENZOPYRAN3C,TJS0339}

> <pdid>
PD088063

> <targets>
{VEGFR}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{10752}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 N   0  3
   -1.2737   -8.2485    0.0000 O   0  0
   -3.8715   -8.2616    0.0000 O   0  5
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 10 24  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17803

> <plate>
PLATE 004

> <well>
P7

> <supplier_cmpd_name>
Autophinib

> <ctcr_id>
11509

> <supplier_cmpd_id>
T4219

> <smiles>
Cc1cc(n[nH]1)Nc1cc(nc(n1)Oc1ccc(cc1)[N+](=O)[O-])Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Autophinib,1644443-47-9,1644443479,6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine,6chloroN(5methyl1Hpyrazol3yl)2(4nitrophenoxy)pyrimidin4amine,6-Chloro-N-(5-methyl-1H-pyraz
ol-3-yl)-2-(4-nitrophenoxy)-pyrimidinamine,6ChloroN(5methyl1Hpyrazol3yl)2(4nitrophenoxy)pyrimidinamine,BCP25844,EX-A1537,EXA1537,s8596,ZB1499,CCG-267994,CCG267994,CS-7665,CS7665,BS-16113,BS16113,HY-10
1920,HY101920,AK007,T4219}

> <pdid>
PD063771

> <targets>
{Autophagy,PI3K,"rapamycin-induced autophagy","starvation-induced autophagy",VPS34}

> <classes>
{Autophagy,PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{129626605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0  1  0  0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17804

> <plate>
PLATE 004

> <well>
P8

> <supplier_cmpd_name>
Sunitinib

> <ctcr_id>
7456

> <supplier_cmpd_id>
T0374L

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C.O[C@@H](CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sunitinib malate",341031-54-7,341031547,Sutent,"SU011248 L-malate salt","SU011248 Lmalate salt",PHA-290940AD,PHA290940AD,UNII-LVX8N1UT73,UNIILVX8N1UT73,SU010398,"SU 011248",SU-11248,SU11248,LVX8N1UT
73,"SU-011248 L-malate salt",SU011248,MFCD08282795,SU-010398,"SU 11248","Sunitinib malate (USAN)","PDGF TK antagonist",S1042,sunitinib,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,c-Kit,Flt,VEGFR,PDGFR}

> <classes>
{}

> <pubchem_cids>
{6456015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 C   0  0
   -4.1721   -3.4005    0.0000 O   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 C   0  0
    0.9817   -3.9122    0.0000 C   0  0  1  0  0  0
    0.8249   -5.4040    0.0000 C   0  0
   -0.5454   -6.0141    0.0000 C   0  0  1  0  0  0
    0.5781   -7.0080    0.0000 C   0  0
   -1.7589   -5.1324    0.0000 C   0  0  1  0  0  0
   -2.9548   -6.0289    0.0000 C   0  0
   -2.4822   -7.4525    0.0000 C   0  0
   -0.9822   -7.4429    0.0000 C   0  0
   -0.0861   -8.6458    0.0000 O   0  0
    2.3515   -3.2988    0.0000 O   0  0
    3.5681   -4.1775    0.0000 C   0  0
    3.4150   -5.6697    0.0000 C   0  0
    4.9371   -3.5645    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2390   -2.3456    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 14  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 16 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29  4  1  0
 29 30  1  1
 29 31  1  0
 31  8  1  0
 31 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17805

> <plate>
PLATE 004

> <well>
P9

> <supplier_cmpd_name>
Wortmannin

> <ctcr_id>
6730

> <supplier_cmpd_id>
T6283

> <smiles>
COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(C)=O)[C@]1(C)c23

> <pd_targets>
{THRB,PRKDC,PIK3CA,PIK3CD,PLK1,PIK3CB,PIK3CG,MAPT,ALDH1A1,ABCB11,MYLK,MTOR,PIK3R1,IMPA1,PI4KA,PI4KB,PLK3,FFP,RECQL,HSP90AA1,ABCC2,ABCC4,LMNA,RORC,KMT2A,MEN1,PMP22,GAA,NPSR1,NFO,GMNN,HPGD}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein",Transporter,"Unclassified protein","Nuclear receptor",Kinase,Transferase,Oxidoreductase,"Primary active transporter",Hydrolase,"Nuclear hormone
 receptor subfamily 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase group","Other protein kinase group","ABCB subfamily","CAMK protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Other protein kinase PLK family","CAMK protein kinase MLCK family","Atyp
ical protein kinase FRAP subfamily","Other nuclear protein","Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Peptide receptor (family A GPCR)","Nucl
ear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","ATP-binding cassette transporter family","Inositol phosphate turnover"
,"Heat shock proteins","1A. Thyroid hormone receptors",Atypical,"Lipid modifying kinases","Receptor kinases","ABCB subfamily","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol monophospha
tase","ABCC subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Other protein kinases","Myosin Light Chain Kinase (MLCK)
 family","1-phosphatidylinositol 4-kinase family","Other PIKK family kinases","Polo-like kinase (PLK) family","FRAP subfamily","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled r
eceptors","Eicosanoid turnover","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor","Prostaglandin synthases"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System",Disease,"Cell Cycle","Signal Transduction",Metabolism,"Neuronal System","Gene expression (Transcription)",Hemostasis,"Post-translational protein modification"
,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","Metab
olism of lipids","Transmission across Chemical Synapses","Biological oxidations","Signaling by Rho GTPases","RNA Polymerase II Transcription","Inositol phosphate metabolism","Disorders of transmembran
e transporters","Platelet activation","signaling and aggregation",SUMOylation,"Cytosolic sensors of pathogen-associated DNA","Signaling by FGFR in disease","Signaling by Interleukins","Mitotic G2-G2/M
 phases","Signaling by Insulin receptor","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Metabolism of steroids"
,"RHO GTPase Effectors","Generic Transcription Pathway","Synthesis of IP2",IP,"and Ins in the cytosol","ABC transporter disorders","Response to elevated platelet cytosolic Ca2+","SUMO E3 ligases SUMOy
late target proteins","STING mediated induction of host immune responses","Signaling by FGFR1 in disease",Interleukin-3,"Interleukin-5 and GM-CSF signaling","G2/M Transition","Insulin receptor signall
ing cascade","PI Metabolism","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bile acid and bile salt metabolism","RHO GTPases activate PAKs","Transcriptional Regulation by 
TP53","Defective ABCC2 causes DJS","Platelet degranulation","SUMOylation of intracellular receptors","IRF3-mediated induction of type I IFN","FGFR1 mutant receptor activation","Interleukin receptor SH
C signaling","Centrosome maturation","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Regulation of
 TP53 Activity","Synthesis of PIPs at the ER membrane","Synthesis of PIPs at the Golgi membrane","Signaling by cytosolic FGFR1 fusion mutants","Loss of proteins required for interphase microtubule org
anization from the centrosome","PI3K Cascade","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Expression and Degrad
ation","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","Developmental Biology","Nervous system development","Diseases of m
etabolism","Infectious disease","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","Leishmania infection","Mitotic G1 phase and G1/S trans
ition","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX1","Glycogen storage diseas
es","Leishmania parasite growth and survival","G1/S Transition","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicat
ive complex","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PI4KA,PI4KB,PIK3CA,PIK3CD,PIK3CG,PIK3R1,PLK1,PRKDC}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{wortmannin,19545-26-7,19545267,Wartmannin,"Antibiotic SL-2052","Antibiotic SL2052","KY 12420",SL-2052,SL2052,UNII-XVA4O219QW,UNIIXVA4O219QW,MFCD00133927,NSC221019,XVA4O219QW,MLS002703028,CHEMBL428496
,CHEBI:52289,"Wortmannin, 98","Pi 3-Kinase Inhibitor","Pi 3Kinase Inhibitor",wortmanin,C23H24O8,NSC627609,Wortmannin,"NSC 221019
NSC 221019",WORTMANNIN}

> <pdid>
PD004827

> <targets>
{"PI 3-K"}

> <classes>
{}

> <pubchem_cids>
{312145}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
   10.0036    0.3134    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    6.6219    3.4636    0.0000 O   0  0
    7.5036    2.2501    0.0000 C   0  0
    6.6219    1.0365    0.0000 O   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 21 25  1  0
 25 17  1  0
 25 26  2  0
 26  3  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17806

> <plate>
PLATE 004

> <well>
P10

> <supplier_cmpd_name>
Sanguinarine chloride

> <ctcr_id>
10950

> <supplier_cmpd_id>
T0129

> <smiles>
[Cl-].C[n+]1c2c3cc4c(OCO4)cc3ccc2c2ccc3c(OCO3)c2c1

> <pd_targets>
{HSD17B10,BCL2L1,RGS17,NFKB1,KDM4E,USP2,HPGD,CYP3A4,CYP2C9,STAT6,CYP2C19,RORC,ALOX15,ALOX12,CYP2D6,LMNA,MAPT,HIF1A,ALDH1A1,CHRM1,THPO,TP53,PKM,MAPK1,LEF,GNAI1,RGS12,CYP1A2,CDC42,BAD,HTT,TSHR,RAC1,PYK,
ALD,FFP,NFO,NPSR1,GMNN,BLM,KMT2A,MEN1,PMP22,POLB,NFKB2,RELA,MTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,"Other ion channel",Eras
er,Protease,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Kinase,Hydrolase,Transferase,Reader,"Miscellaneous ion channel","Lysine demethylase","Cysteine protease","Cytochr
ome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Peptide r
eceptor (family A GPCR)",Bromodomain,"Bcl-2 family","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 
1 group F","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Short peptide receptor (family 
A GPCR)","Atypical protein kinase group","Cysteine protease C19 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cyto
chrome P450 2D6","Acetylcholine receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 1A1","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein
 kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Regulators of G protein Signaling (RGS) proteins","Chromatin modifying enzymes","Peptidases and proteinases","Eic
osanoid turnover","Cytochrome P450","Transcription factors","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","RZ family","1.14.11.- Histone 
demethylases","CA: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","STAT transcription factors","1F. Retinoic acid-related orphans",Lipoxygenas
es,"Acetylcholine receptors (muscarinic)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","R12 family","Glycoprotein hormone receptors","Neuropeptide S receptor","2.1.1.43 Histone methyl
transferases (HMTs)",Atypical,"C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP
 subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","
Developmental Biology","DNA Repair","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cytokine Signali
ng in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stre
ss","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of carbohydrates","Infectious disease",Apoptosis,"Nervous system development","DNA Double-Strand Break Repair
","Base Excision Repair","Branched-chain amino acid catabolism","FLT3 signaling in disease","GPCR downstream signalling","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Cellular response to hypoxia","GPCR ligand binding","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Glucose metabolism","Toll-like Receptor Cascades","Uptake and actions
 of bacterial toxins","Leishmania infection","Intrinsic Pathway for Apoptosis","Axon guidance","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Signaling by FLT3 ITD and TKD mutants","G alpha (i) signalling events","Interleukin-1 family signaling","Transcriptional Regulation b
y TP53","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Transcriptional regulation by RUNX3","Biosynthesis of DPA
-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","C
lass A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Glycolysis,"Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Parasite infection","Activatio
n of BH3-only proteins","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Semaphorin interactions","G1/S Transition","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","STAT5 activation downstream of FLT3 ITD mutants","Interl
eukin-1 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"STAT6-mediated induction of chemokines","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initia
ted on plasma membrane","Leishmania phagocytosis","Activation of BAD and translocation to mitochondria","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania p
arasite infection","Sema4D in semaphorin signaling","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differenti
ation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like
 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDAR
s","Muscarinic acetylcholine receptors","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","ADORA2B mediat
ed anti-inflammatory cytokines production","Sema4D mediated inhibition of cell attachment and migration","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Initiation of Nu
clear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchan
ge","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{"SANGUINARINE CHLORIDE",5578-73-4,5578734,"Sanguinarium Chloride","Sanguinarine chloride hydrate",Viadent,"Sanguinarine (chloride)","Sanguinarine hydrochloride",UNII-B8Z8J4400H,UNIIB8Z8J4400H,CHEMBL4
90129,"5578-73-4 (chloride)","5578734 (chloride)",B8Z8J4400H,Pseudocheleryt,T0129,"Sanguinarine chloride"}

> <pdid>
PD014367

> <targets>
{Egr-1,VEGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{68635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.3787    3.8597    0.0000 C   0  0
    1.8375    5.2879    0.0000 N   0  0
    3.3367    5.2926    0.0000 C   0  0
    4.3367    6.4106    0.0000 C   0  0
    3.8684    7.8357    0.0000 N   0  0
    5.8050    6.1036    0.0000 N   0  0
    6.2732    4.6786    0.0000 C   0  0
    5.2732    3.5606    0.0000 N   0  0
    3.8050    3.8675    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17807

> <plate>
PLATE 004

> <well>
P11

> <supplier_cmpd_name>
IC-87114

> <ctcr_id>
6703

> <supplier_cmpd_id>
T2660

> <smiles>
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45

> <pd_targets>
{PIK3CD,PIK3CG,PIK3CB,PIK3R1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Cytokine Signaling in Immune system","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Phospholipid metabo
lism","Signaling by Insulin receptor",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","Interleukin receptor SHC signaling","Synthesis of PIPs a
t the plasma membrane","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C8711,IC-87114,IC87114,371242-69-2,371242692,2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one,2((6amino9Hpurin9yl)methyl)5methyl3otolylquinazolin4(3H)one,"IC 87114",UNII-9HC74
6B1KF,UNII9HC746B1KF,9HC746B1KF,CHEMBL1213082,CHEBI:90686,2-((6-aminopurin-9-yl)methyl)-5-methyl-3-(2-methylphenyl)quinazolin-4-one,2((6aminopurin9yl)methyl)5methyl3(2methylphenyl)quinazolin4one,D-030
,D030,T2660,S1268}

> <pdid>
PD003335

> <targets>
{PI3K}

> <classes>
{}

> <pubchem_cids>
{9908783}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  1  0
 22  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17808

> <plate>
PLATE 004

> <well>
P12

> <supplier_cmpd_name>
Tanshinone IIA

> <ctcr_id>
6094

> <supplier_cmpd_id>
T2906

> <smiles>
Cc1coc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12

> <pd_targets>
{PROTEASE,KDM4E,MAPT,ALDH1A1,EED,EZH2,SUZ12,KMT2A,MEN1,ALD,CES2,PTPN11,APEX1,CES1,RECQL,TP53,APAF1,CASP9,AKR1B1,PTPN6,MGLL,HSD17B10,ALOX12,TGR,L3MBTL1,HPGD,POLB,LMNA,FTL,MAPK1,EPAS1,HIF1A,TERT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Writer,Reader,Hydrolase,Phosphatase,Kinase
,Transferase,"Cysteine protease","Lysine demethylase","Protein methyltransferase",Bromodomain,"Protein Phosphatase","Methyl-lysine/arginine binding protein","Protein Kinase","Cysteine protease PAC cla
n","Jumonji domain-containing","Tyrosine protein phosphatase","Cysteine protease CD clan","MBT domain","CMGC protein kinase group","Cysteine protease C3A subfamily","Cysteine protease C14 family","CMG
C protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Anti-infective targets",Hydrolases,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
1.14.11.- Histone demethylases","Viral protein targets","CD: Cysteine (C) Peptidases","SC: Serine (S) Peptidases",Lipoxygenases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","C14: Caspase","S33: Prolyl aminopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Immune System","DNA Repair","Cell Cycle","Programmed Cell Death","Gene expression (Transcription)","Vesicle-mediated transport","Transmission across Chemical Syn
apses","Biological oxidations","Infectious disease","Innate Immune System","Base Excision Repair","Cell Cycle Checkpoints",Apoptosis,"Metabolism of lipids","Cytokine Signaling in Immune system","Metab
olism of amino acids and derivatives","RNA Polymerase II Transcription",Mitotic,"Membrane Trafficking","Chromosome Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Phase
 I - Functionalization of compounds","SARS-CoV Infections","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP sites)","G1/S DNA Damage Checkpoints","Intrinsic Pathway for Apoptosis","Metabo
lism of steroids","Interferon Signaling","Phospholipid metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M
 Phase","trans-Golgi Network Vesicle Budding","Telomere Maintenance","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Casc
ade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","p53-Dependent G1/S DNA damage checkpoint","Apoptotic factor-mediated response","Metabolism of steroid hormones","In
terferon alpha/beta signaling","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anap
hase","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Extension of Telomeres","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD
88-independent TLR4 cascade","PCNA-Dependent Long Patch Base Excision Repair","p53-Dependent G1 DNA Damage Response","Cytochrome c-mediated apoptotic response","Pregnenolone biosynthesis","Regulation 
of IFNA signaling","Acyl chain remodeling of DAG and TAG","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","MyD88 cascade initiated o
n plasma membrane","Telomere Extension By Telomerase","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Stabilization of p53","Fo
rmation of apoptosome","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B,NR1I2,TNF}

> <broad_moa>
{"anti-inflammatory agent","interleukin inhibitor"}

> <synonyms>
{"Tanshinone IIA",568-72-9,568729,"Tanshinone II","Dan Shen Ketone","Tanshinone B","Tanshinon II","1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro(1,2-b)furan-10,11-dione","1,6,6Trimethyl6,7,8,9tetrahydr
ophenanthro(1,2b)furan10,11dione",UNII-4GPC9FQG6L,UNII4GPC9FQG6L,1,6,6-trimethyl-8,6trimethyl8,9-dihydro-7H-naphtho(1,9dihydro7Hnaphtho(1,2-g)(1)benzofuran-1,2g)(1)benzofuran1,T2906,1505824,"TANSHINON
E IIA"}

> <pdid>
PD000709

> <targets>
{VEGFR}

> <classes>
{apoptosis inducer,antineoplastic,bone resorption inhibitor,antiproliferative,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{164676}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5933    6.0050    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 11  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  9 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 22 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17809

> <plate>
PLATE 004

> <well>
P13

> <supplier_cmpd_name>
PIK-inhibitors

> <ctcr_id>
12241

> <supplier_cmpd_id>
T3190

> <smiles>
C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)N

> <pd_targets>
{PIK3CA}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IKINHIBITOR,PIK-inhibitors,PIKinhibitors,371934-59-7,371934597,MDK34597,"3-(4-(4-Morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)-benzenamine","3(4(4Morpholinyl)pyrido(3',2':4,5)furo(3,2d)pyri
midin2yl)benzenamine","3-(8-Morpholin-4-yl-9-oxa-1,5,7-triaza-fluoren-6-yl)-phenylamine","3(8Morpholin4yl9oxa1,5,7triazafluoren6yl)phenylamine",CHEMBL537657,CHEMBL1188908,SCHEMBL10112594,"MDK34597 (PI
3K",T3190}

> <pdid>
PD087221

> <targets>
{PI3K}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{12997487}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.3993   -2.8834    0.0000 C   0  0
   -2.8502   -0.3311    0.0000 O   0  0
   -4.3073    0.0285    0.0000 C   0  0
   -5.3463   -1.0534    0.0000 C   0  0
   -4.7251    1.4691    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22  5  1  1
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17810

> <plate>
PLATE 004

> <well>
P14

> <supplier_cmpd_name>
8-O-Acetylshanzhiside methyl ester

> <ctcr_id>
12242

> <supplier_cmpd_id>
T5S1632

> <smiles>
O=C(OC)C2=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3[C@@H]2[C@H](O)C[C@]3(C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Barlerin,"8-O-Acetyl shanzhiside methyl ester","8OAcetyl shanzhiside methyl ester",57420-46-9,57420469,Umbroside,"8-O-Acetylshanzhiside methyl ester","8OAcetylshanzhiside methyl ester",Ac-Shanz-ME,Ac
ShanzME,CHEMBL463751,SCHEMBL3244727,DTXSID80206008,HY-N0758,HYN0758,MFCD15071141,s9244,ZINC31475539,AKOS030573654,CCG-269219,CCG269219,CS-6504,CS6504,N2270,420A46,T5S1632}

> <pdid>
PD087580

> <targets>
{TNF-¦Á,NF-¦ªb,VEGFR,Akt,Caspase}

> <classes>
{Apoptosis,NF-¦ªb,Angiogenesis,"Cytoskeletal Signaling",Apoptosis}

> <pubchem_cids>
{162823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    2.5741  -12.0007    0.0000 N   0  0
    2.5766  -10.5007    0.0000 C   0  0
    1.2787   -9.7486    0.0000 C   0  0
    1.2811   -8.2486    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8792   -8.2528    0.0000 C   0  0
    3.8768   -9.7528    0.0000 N   0  0
    2.5868   -5.9998    0.0000 C   0  0
    1.2903   -5.2455    0.0000 O   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 N   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 35 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17811

> <plate>
PLATE 004

> <well>
P15

> <supplier_cmpd_name>
YM201636

> <ctcr_id>
1416

> <supplier_cmpd_id>
T6110

> <smiles>
Nc1ccc(cn1)C(=O)Nc2cccc(c2)c3nc(N4CCOCC4)c5oc6ncccc6c5n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{371942-69-7,371942697,YM201636,YM-201636,"YM 201636",PubChem22459,cc-386,cc386,MLS006010997,SCHEMBL258416,CHEMBL2178735,CHEBI:91382,AOB1919,DTXSID90433303,EX-A037,EXA037,QCR-257,QCR257,BCPP000006,HMS
3229J15,HMS3295C07,HMS3654F03,AMY23718,BCP01972,ABP000099,MFCD16038303,s1219,ZI,T6110,SY-YM201636,"EMD 524611",524611}

> <pdid>
PD011051

> <targets>
{PIKfyve,"PIKfyve Inhibitor",Autophagy,"Influenza Virus",PI3K}

> <classes>
{Anti-infection,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{9956222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.8010   -2.9850    0.0000 C   0  0
    7.7980   -1.4850    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7876    1.5211    0.0000 N   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    9.0758    3.7795    0.0000 N   0  0
    9.0685    5.2803    0.0000 C   0  0
    7.7656    6.0236    0.0000 C   0  0
   10.3641    6.0379    0.0000 C   0  0
   10.4968    7.5192    0.0000 S   0  0
   11.9630    7.8362    0.0000 C   0  0
   12.7175    6.5397    0.0000 C   0  0
   11.7176    5.4216    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20  7  1  0
 20 11  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17812

> <plate>
PLATE 004

> <well>
P16

> <supplier_cmpd_name>
Ki20227

> <ctcr_id>
277

> <supplier_cmpd_id>
T4315

> <smiles>
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c4sccn4

> <pd_targets>
{BLK,MAP2K2,ABL2,YES1,PTK6,TESK1,FRK,MST1R,ABL1,EPHA1,IRAK3,HIPK4,BMPR1B,CSNK1E,TNK2,ERBB4,FLT1,FLT4,FLT3,MERTK,MET,MAP4K5,RET,MAP3K20,LCK,TNIK,LYN,HCK,PDGFRB,KIT,CDPK1,EGFR,SRC,PDGFRA,NLK,SRMS,MINK1,
AXL,KDR,MAP2K1,TGFBR2,CSK,CSF1R,EPHA8,MAP3K19,MAP2K5,DDR1,RIPK2,AURKC,BTK,NEK11,GAK,STK4,TYRO3,PLK4,SLK,DDR2,AURKB,FYN,FGR,LIMK2,STK10,AURKA,EPHB6}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Other pro
tein kinase group","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","TKL protein kinase LISK family","Tyrosine protein kinase Met family","Tyr
osine protein kinase Eph family","TKL protein kinase IRAK family","CMGC protein kinase DYRK family","TKL protein kinase STKR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Ack family
","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","STE protein kinase STE20 family","Tyrosine p
rotein kinase Ret family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Csk family","STE protein kinase STE11 family","Tyrosine protein kinase DDR family",
"TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tec family","Other protein kinase NEK family","Other protein kinase NAK family","Other protein kinase PLK fa
mily","TKL protein kinase TESK subfamily","CMGC protein kinase HIPK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfamily","TKL protein kinase MLK subfamily","STE pro
tein kinase MSN subfamily","CMGC protein kinase nmo subfamily","Tyrosine protein kinase Srm","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Nek11","STE protein kinase MST subfamily",
"STE protein kinase SLK subfamily","Tyrosine protein kinase SrcA","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"CK1: Casein kinase 1","TK: Tyrosine kinase","STE7 family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","ST
E20 family","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","LIM domain kinase (LISK) family","Receptor tyrosine kinases (RTKs)","Inte
rleukin-1 receptor-associated kinase (IRAK) family","HIPK subfamily","Receptor serine/threonine kinase (RSTK) family","KHS subfamily","Mixed Lineage Kinase (MLK) family","MSN subfamily","nmo subfamily
","STE20 subfamily","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Numb-associated kinase (NAK) family"
,"MST subfamily","Polo-like kinase (PLK) family","SLK subfamily","Src family","Abl family","TESK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIII RTKs: Ephrin recept
or family","Type I receptor serine/threonine kinases","Ack family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","MLK subfamily","Type II receptor serine/threonine kinases
","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","LIMK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology",Disease,"Cell Cycle","Cell-Cell communication","Immune System","Neuronal System",Hemostasis,"Cellular responses to exte
rnal stimuli","Extracellular matrix organization","Vesicle-mediated transport","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious disea
se",Mitotic,"Cell junction organization","Intracellular signaling by second messengers","Innate Immune System","Signaling by TGFB family members","Transmission across Chemical Synapses","Cell surface 
interactions at the vascular wall","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Signaling by WNT","Signaling b
y Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Membrane Trafficking","Signaling by Hippo","Generic Transcription Pathway","Signaling by NTRKs","Axon guidance","Leishmania i
nfection","Mitotic G1 phase and G1/S transition","Cell-extracellular matrix interactions","PIP3 activates AKT signaling","Signaling by MST1","Toll-like Receptor Cascades","Signaling by BMP","Mitotic G
2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Signaling by Insulin receptor","HIV Infection","Cellular Senescence","Signaling by KIT in disease"
,"GPCR downstream signalling","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","Signaling by PTK6","Signaling by TGF-beta Receptor Complex in Cancer","Oncogenic MAPK signaling"
,"trans-Golgi Network Vesicle Budding","M Phase","Neutrophil degranulation","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Signaling by ROBO receptors","Leishmania parasite growth 
and survival","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","PTEN Regulation","Parasite infection","EPH-Ephrin signaling","Toll Like Receptor 2 (TLR2)
 Cascade","G2/M Transition","Activation of NMDA receptors and postsynaptic events","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Semaphorin interactions","RET signaling","
Host Interactions of HIV factors","Oxidative Stress Induced Senescence","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","G alpha (q) signalling events","Drug resistance 
of PDGFR mutants","Ca2+ pathway","PTK6 Down-Regulation","VEGFA-VEGFR2 Pathway","Loss of Function of SMAD2/3 in Cancer","Signaling by RAS mutants","Transcriptional Regulation by VENTX","Toll Like Recep
tor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","RUNX1 regulates transcription of genes involved in BCR signaling","Si
gnalling to ERKs","Role of ABL in ROBO-SLIT signaling","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","Regulation of PTEN stability and activit
y","Leishmania phagocytosis","EPHA-mediated growth cone collapse","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Post NMDA receptor activation events","VEGF binds to VEGFR leading to 
receptor dimerization","IRS-mediated signalling","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasa
tinib-resistant KIT mutants","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mutants","VEGFR2 mediated cell proliferation","SMAD2/3 Phosphorylation Motif Mutants in Cancer
","Signaling downstream of RAS mutants","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Regulation of TP53 Activity","EPHB-mediated forward signaling","Prolonged 
ERK activation events","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule org
anization from the centrosome","Long-term potentiation","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nef and signal transduction","EGFR Transactivation by Gastrin","Signalling to RAS","MAP kinase activation","Separation of Sister Chromatids","Sema4D induced cell migrati
on and growth-cone collapse","Regulation of TP53 Activity through Phosphorylation","Frs2-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","p38MAPK events"
,"activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{CSF1R,KDR,KIT,PDGFRB}

> <broad_moa>
{"c-Fms inhibitor"}

> <synonyms>
{"I20227 (+/",Ki20227,623142-96-1,623142961,Ki-20227,"Ki 20227",CHEMBL1908396,Ki20227(+/-),Ki20227(+/),PubChem22465,GTPL5690,SCHEMBL4475167,DTXSID80432108,SYN1049,HMS3244K11,HMS3244K12,HMS3244L11,BCP0
1956,EX-A2305,EXA2305,ABP000277,BDBM50355494,s7688,AKOS015904288,CS-0260,CS0260,NCGC002631,T4315,SY-Ki20227,"Ki20227 (+/-)"}

> <pdid>
PD012949

> <targets>
{"Other RTKs",FMS,c-Fms,c-Kit,PDGFR,VEGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9869779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 F   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 N   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 N   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 N   0  0
   -0.4655   -8.0446    0.0000 N   0  0
   -1.3806   -9.2332    0.0000 C   0  0
   -0.8088  -10.6200    0.0000 C   0  0
    0.6780  -10.8182    0.0000 O   0  0
    1.5931   -9.6297    0.0000 C   0  0
    1.0214   -8.2429    0.0000 C   0  0
   -4.5786   -4.8672    0.0000 N   0  0
   -5.1504   -3.4804    0.0000 C   0  0
   -6.6373   -3.2821    0.0000 C   0  0
   -7.5524   -4.4706    0.0000 O   0  0
   -6.9807   -5.8574    0.0000 C   0  0
   -5.4938   -6.0557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17813

> <plate>
PLATE 004

> <well>
P17

> <supplier_cmpd_name>
ZSTK474

> <ctcr_id>
2959

> <supplier_cmpd_id>
T6168

> <smiles>
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CA,PIK3C2B,PIK3CD,PIK3R1,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease",
"Generic Transcription Pathway","Signaling by Interleukins","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53",Interleukin-3,"In
terleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Interleukin receptor SHC signal
ing","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{ZSTK474,475110-96-4,475110964,ZSTK-474,"ZSTK 474",TCMDC-137004,TCMDC137004,UNII-K0068GK39A,UNIIK0068GK39A,"2-(2-Difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine","2(2Difluoromethyl
benzimidazol1yl)4,6bis(morpholino)1,3,5triazine",CHEMBL586702,CHEBI:90545,K0068GK39A,2-(2-difluoromethylbenzimidazol-1-yl)-4,2(2difluoromethylbenzimidazol1yl)4,6-dimorpholino-1,6dimorpholino1,3,5-tria
z,5triaz,T6168,S1072}

> <pdid>
PD003388

> <targets>
{PI3K,Autophagy}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{11647372}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9910    2.9386    0.0000 C   0  0
  -14.2948    3.6819    0.0000 N   0  0
  -15.5913    2.9274    0.0000 C   0  0
  -16.8930    3.6729    0.0000 C   0  0
  -16.8982    5.1729    0.0000 N   0  0
  -18.1990    5.9215    0.0000 C   0  0
  -18.2020    7.4215    0.0000 C   0  0
  -15.6017    5.9274    0.0000 C   0  0
  -14.3001    5.1819    0.0000 C   0  0
  -10.3907    2.9543    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -9.0969    3.7133    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 20  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17814

> <plate>
PLATE 004

> <well>
P18

> <supplier_cmpd_name>
AST 487

> <ctcr_id>
11980

> <supplier_cmpd_id>
T4053

> <smiles>
CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)cc2)ncn1

> <pd_targets>
{RPS6KA6,STK25,CLK3,BMX,CSK,CSNK1G3,TNIK,TYK2,MAPK9,LIMK1,MAP2K3,MELK,RPS6KA2,MKNK1,ABL1,STK36,PRKCQ,MAPK15,PRKD2,RET,FES,HTR2A,PRKX,CDK4,NEK4,DAPK3,EPHA8,EPHB1,HCK,MAP4K4,LATS1,NEK5,CDK16,PTK2B,RIPK2
,ROS1,SIK1,SRMS,SYK,KIT,MAP2K5,FLT3,AXL,MAP4K5,MKNK2,CDK11A,MYLK2,CLK2,NEK9,PDGFRA,RPS6KA5,SLK,NTRK2,TEK,BRAF,EGFR,JAK1,FGR,LCK,DYRK2,MAP3K6,TAOK3,LATS2,STK38L,CSNK1G1,HIPK2,CDK14,MAP3K20,P2RY14,CSNK1
G2,NTRK3,GSK3A,TYRO3,MAPK14,MAPK11,MAPK12,SRC,TGFBR2,CDK18,CLK1,EPHA3,EPHA4,EIF2AK2,FGFR1,IRAK1,EPHA2,EPHA5,STK4,MAP3K2,GAK,FGFR2,MAPK8,MYO3B,PRKACB,PRKD3,TESK1,STK35,INSR,PRKAA1,DDR2,STK10,ROCK2,MAP3
K1,RIOK2,RIPK4,MAP2K7,LRRK2,ALK,CDK19,MAP4K1,STK3,EPHA6,MAPK10,STK33,FYN,LTK,MAP3K7,CSF1R,FLT1,FLT4,FRK,MAP4K3,RIPK1,FGFR3,ACVR2B,ERN1,PRKACA,CAMK4,CAMKK1,CAMK1,CDK2,CDK3,CSNK1D,MAP3K13,PAK3,ULK2,BLK,
CAMK1D,CAMKK2,CDK8,CIT,CLK4,MYO3A,CDKL2,CDK5,CDK7,NTRK1,KDR,FGFR4,RAF1,ANKK1,ULK1,CDKL5,JAK2,INSRR,CILK1,CSNK1E,NLK,EPHA1,TIE1,MINK1,MAPK13,CDK17,TTK,EPHA7,TNK1,YES1,CDK15,JAK3,TNNI3K,LYN,AURKC,DDR1,M
ERTK,MET,MUSK,MST1R,MATK,CDKL1,ROCK1,MAP3K12,MAP2K4,CDK11B,NEK6,CDK9,STK24,PLK3,MAP4K2,SGK3,TAOK1,PRKD1,EPHB2,FER,RPS6KA4,ITK,HIPK4,STK39,PDGFRB,ABL2,TAOK2,CDK13,HIPK3,MAK,CHEK2,CHUK,IKBKB,MAP3K19,MAP
3K11,DSTYK,HIPK1,ULK3,CDPK1,LIMK2,AURKB,NEK1,RPS6KB1,CDKL3,AURKA,BCR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Family A G protein-coupled receptor",Transferase,"Protein Kinase","Small molecule receptor (family A GPCR)","AGC protein kinase group","STE protein kinase group","C
MGC protein kinase group","TK protein kinase group","CK1 protein kinase group","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","Monoamine receptor","Nucleotide-like
 receptor (family A GPCR)","Atypical protein kinase group","AGC protein kinase RSK family","STE protein kinase STE20 family","CMGC protein kinase CLK family","Tyrosine protein kinase Tec family","Tyro
sine protein kinase Csk family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","STE protein kinase STE7 family
","CAMK protein kinase CAMK1 family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Abl family","Other protein kinase ULK family","AGC protein kinase PKC family","CAMK protein kinase PK
D family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Fer family","Serotonin receptor","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase DAPK fam
ily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","AGC protein kinase NDR family","CMGC protein kinase CDK family","Tyrosine protein kinase Fak family","TKL protein kinase
 RIPK family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","CAMK protein kinase MLCK family","T
yrosine protein kinase Trk family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","CMGC protein kinase DYRK family","STE protein kinase STE1
1 family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase GSK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein kinase FGFR family","T
KL protein kinase IRAK family","Other protein kinase NAK family","Other protein kinase NKF4 family","Tyrosine protein kinase InsR family","Tyrosine protein kinase DDR family","AGC protein kinase DMPK 
family","Atypical protein kinase RIO family","TKL protein kinase LRRK family","CAMK protein kinase unique family","Tyrosine protein kinase Alk family","Tyrosine protein kinase VEGFR family","Other pro
tein kinase CAMKK family","CMGC protein kinase CDKL family","CMGC protein kinase RCK family","Other protein kinase TTK family","Tyrosine protein kinase Ack family","Other protein kinase AUR family","T
yrosine protein kinase Met family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","AGC protein kinase SGK family","CAMK protein kinase RAD53 family","Other protein kinase IKK 
family","Atypical protein kinase BCR family","AGC protein kinase RSK subfamily","STE protein kinase YSK subfamily","CK1 protein kinase CK1-g","STE protein kinase MSN subfamily","CMGC protein kinase JN
K subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase TAIRE subfamily"
,"CAMK protein kinase QIK subfamily","Tyrosine protein kinase Srm","STE protein kinase KHS subfamily","CMGC protein kinase PITSLRE subfamily","AGC protein kinase MSK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase ASK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase PFTAIRE","TKL protein kinase MLK
 subfamily","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase PKR","STE protein kinase MST subfamily","STE protein kina
se MEKK2","STE protein kinase NinaC subfamily","TKL protein kinase TESK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO2 subfamily","TK
L protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","Tyrosine protein kinase SrcA","TKL protein kinase TAK1 subfamily","Other protein kinase Meta subfamily","CMGC protein kina
se CDC2 subfamily","TKL protein kinase LZK subfamily","STE protein kinase PAKA subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase MAK","CMGC protein kinase nmo subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase FRAY subfamily","AGC protein kinase p70 subf
amily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinas
es","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","5-Hydroxytryptamine receptors","P2Y receptors",Atypi
cal,"RSK family","STE20 family","CLK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","STE7 family","CAMK-like
 (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Other protein kinases","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase A (PKA) family","Cyclin-depend
ent kinase (CDK) family","Death-associated kinase (DAPK) family","NDR family","Myosin Light Chain Kinase (MLCK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","
STE11 family","Glycogen synthase kinase (GSK) family","DMPK family","RIO family","CAMK-unique family","CAMK1 family","Cyclin-dependent kinase-like (CDKL) family","RCK family","SGK family","RSK subfami
ly","YSK subfamily","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","JNK subfamily","LIM domain kinase (LISK) family","MELK subfamily","MKN subfamily","Unc-51-like kinase (ULK) family","Delta 
subfamily","Erk7 subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TAIRE subfamily","Receptor interacting protein kinase (RI
PK) family","QIK subfamily","KHS subfamily","PITSLRE subfamily","MSK subfamily","SLK subfamily","RAF family","Dyrk2 subfamily","TAO subfamily","HIPK subfamily","Mixed Lineage Kinase (MLK) family","GSK
 subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","PEK family","Interleukin-1 receptor-associated kinase (IRAK) family","MST subfamily","Numb-associated kinase (NAK) family"
,"NinaC subfamily","NKF4 family","AMPK subfamily","Rho kinase","RIO2 subfamily","Leucine-rich repeat kinase (LRRK) family","CDK8 subfamily","IRE family","CAMKK family","CDK1 subfamily","PAKA subfamily
","Other DMPK family kinases","CDK5 subfamily","CDK7 subfamily","nmo subfamily","TTK family","Aurora kinase (Aur) family","CDK9 subfamily","Polo-like kinase (PLK) family","FRAY subfamily","CRK7 subfam
ily","CHK1 subfamily","IKK family","STE20 subfamily","Other-unique family","p70 subfamily","Tec family","Csk family","Janus kinase (JakA) family","LIMK subfamily","Abl family","Type XIV RTKs: RET","Fe
r family","Type XIII RTKs: Ephrin receptor family","Src family","Fak family","Type XVII RTKs: ROS receptors","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYR
O3-","AXL- and MER-TK) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","MLK subfamily","Type II receptor serine/threonine kinases","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","TESK subfamily","Type II RTKs: Insulin recep
tor family","Type XVI RTKs: DDR (collagen receptor) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","TAK1 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) r
eceptor family","Meta subfamily","LZK subfamily","Ack family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IX RTKs: MuSK"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Developmental Biology","Signal Transduction","Cell Cycle","Programmed Cell Death","Circadian Clock","Gen
e expression (Transcription)","Vesicle-mediated transport","Cell-Cell communication","Extracellular matrix organization","Metabolism of RNA","Metabolism of proteins",Autophagy,Hemostasis,"Transport of
 small molecules","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Cyto
kine Signaling in Immune system","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR",Mitotic,Apoptosis,"Signaling by H
ippo","Signaling by Non-Receptor Tyrosine Kinases","MAPK family signaling cascades","RNA Polymerase II Transcription","Membrane Trafficking","Intracellular signaling by second messengers","Cell juncti
on organization","Non-integrin membrane-ECM interactions","rRNA processing","Signaling by NODAL","Unfolded Protein Response (UPR)","Disorders of Developmental Biology","Signaling by Rho GTPases",Macro
autophagy,"Signaling by WNT","Cell surface interactions at the vascular wall","ECM proteoglycans","Ion channel transport","Adaptive Immune System","Signaling by Hedgehog","MTOR signalling","Neurotrans
mitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Oncogenic MAPK signaling","Cellular Senescence","Interferon Signaling","Toll-like Receptor Cascades","Axon guidance","
Signaling by FGFR","Leishmania infection","GPCR downstream signalling","Sphingolipid metabolism","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Caspase activation via extrinsic apoptoti
c signalling pathway","HIV Infection","Signaling by Interleukins","Signaling by PTK6","Signaling by KIT in disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by VEGF","Mitotic G2
-G2/M phases","M Phase","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","Generic Transcription Pathway","SARS-CoV Infections","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infe
ction","Signaling by FGFR in disease","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Cell-extracellular matrix interactions","PIP3 activates AKT signaling","Neutrophil degranulation","
rRNA processing in the nucleus and cytosol","Regulation of lipid metabolism by PPARalpha","Regulation of signaling by NODAL","IRE1alpha activates chaperones","Disorders of Nervous System Development",
"Signaling by NOTCH1 in Cancer","RHO GTPase Effectors","Selective autophagy","Beta-catenin independent WNT signaling","Signaling by MST1","Signaling by ERBB2","Apoptotic execution phase","Stimuli-sens
ing channels","Signaling by SCF-KIT","TCR signaling","Hedgehog 'on' state","mTORC1-mediated signalling","Activation of NMDA receptors and postsynaptic events","PI Metabolism","Signaling by RAS mutants
","Oxidative Stress Induced Senescence","Interferon alpha/beta signaling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by FGFR4","Parasite infection","G alpha (i) signall
ing events","Sphingolipid de novo biosynthesis","RET signaling","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G1 Phase","Caspase activation via Dependence Receptors
 in the absence of ligand","EPH-Ephrin signaling","Host Interactions of HIV factors","Interleukin-2 family signaling","PTK6 Down-Regulation","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)
","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Mitotic Prophase","Drug resistance of PDGFR mutants","RAF/MAP kinase cascade","G alpha (q) signalling events","Antivir
al mechanism by IFN-stimulated genes","Transcriptional Regulation by TP53","Signaling by NTRK3 (TRKC)","SARS-CoV-1 Infection","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Path
ways","Signaling by FGFR1 in disease","Golgi Associated Vesicle Biogenesis","Signaling by FGFR2 in disease","CaM pathway","Regulation of cytoskeletal remodeling and cell spreading by IPP complex compo
nents","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","PTK6 promotes HIF1A stabilization","PPARA ac
tivates gene expression","Toll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR3 in disease","Pervasive de
velopmental disorders","Transcriptional regulation by RUNX1","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RHO GTPases activate CIT","HIV Life Cycle",Mitophagy,"Ca2+ pathway","Downregulation
 of ERBB2 signaling","Apoptotic cleavage of cellular proteins","Mitotic Metaphase and Anaphase","L1CAM interactions","Generation of second messenger molecules","Signaling by ROBO receptors","Post NMDA
 receptor activation events","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","Regulation of IFNA signaling","MyD88 cascade initiated on plasma membrane","Sema4D in sem
aphorin signaling","Negative regulation of FGFR4 signaling","Leishmania phagocytosis","Visual phototransduction","CRMPs in Sema3A signaling","Amine ligand-binding receptors","Anti-inflammatory respons
e favouring Leishmania parasite infection","Cyclin D associated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease p
athogenesis","Interleukin-2 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","IRS-mediated signalling","Centrosome maturation","Nuclear Envelope Breakdown","Imatinib-resistant PDGFR m
utants","Activation of TRKA receptors","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Regulation of TP53 Activity","Nucleotide-like (purinergic) r
eceptors","Activated NTRK3 signals through PI3K","SARS-CoV-1 Genome Replication and Transcription","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","FGFR1 mutant receptor activati
on","FGFR2 mutant receptor activation","Calmodulin induced events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","VEGF binds 
to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Signaling by FGFR3 point mutants in cancer","Loss of function of MECP2 in Rett syndrome","Ephrin signaling","RUN
X1 regulates transcription of genes involved in BCR signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","Downstream
 signaling of activated FGFR4","Negative regulation of MAPK pathway","Receptor Mediated Mitophagy","Interleukin-15 signaling","Mitotic Anaphase","Recycling pathway of L1","Role of ABL in ROBO-SLIT sig
naling","TP53 Regulates Transcription of DNA Repair Genes","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Sema4D induced cell migration and
 growth-cone collapse","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","The phototransduction cascade","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"
,"Nef and signal transduction","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","Activation of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant T
RKA activation","Prolonged ERK activation events","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53
 Activity through Phosphorylation","P2Y receptors","Replication of the SARS-CoV-1 genome","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","PKA-me
diated phosphorylation of CREB","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FGFR3 mutant receptor activation","Loss of proteins required for interph
ase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","Activation of AM
PK downstream of NMDARs","Transcription of the HIV genome","FRS-mediated FGFR4 signaling","Negative feedback regulation of MAPK pathway","Sema4D mediated inhibition of cell attachment and migration","
Separation of Sister Chromatids","RSK activation","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation",Inactivation,"recovery and regulation of the phot
otransduction cascade","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","p38MAPK events","PKA activation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human 
TAK1","TRAF6-mediated induction of TAK1 complex within TLR4 complex","IKK complex recruitment mediated by RIP1","Signaling by activated point mutants of FGFR3","Loss of Nlp from mitotic centrosomes","
Regulation of TP53 Degradation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Format
ion of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AST 487",630124-46-8,630124468,AST-487,AST487,NVP-AST487,NVPAST487,UNII-W34UO2M4T6,UNIIW34UO2M4T6,W34UO2M4T6,C26H30F3N7O2,"NVP-AST 487","NVPAST 487",NVP-AST-487,Kinome_3855,Kinome3855,Kinome-3855,"K
inome 3855",cc-640,cc640,AST-48,AST48,CHEMBL574738,GTPL5661,SCHEMBL1684259,BDBM31085,AST-487/AST487,AST487/AST487,DTXSID70212239,SYN1210,cid_11409972,cid11409972,cid-11409972,"cid 11409972",BCP2158,T4
053}

> <pdid>
PD012708

> <targets>
{c-Kit,RET,FLT4,KDR,Bcr-Abl,FLT3,VEGFR}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11409972}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17815

> <plate>
PLATE 004

> <well>
P19

> <supplier_cmpd_name>
Isorhamnetin

> <ctcr_id>
12243

> <supplier_cmpd_id>
T2836

> <smiles>
COc1c(ccc(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O

> <pd_targets>
{CA12,CYP1A2,MAPK14,MAPK10,CA4,CA2,FABG,CYP1B1,KMT2A,MEN1,IP6K2,CA7,CYP1A1,XDH,AURKB,FABI,IPMK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,"Cytochrome P450",Kinase,Reader,Transferase,Oxidoreductase,"Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Cytochrome P450 family 1A","CMGC protein kinase
 group","Cytochrome P450 family 1B","Other protein kinase group","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Other protein kinase AUR family","CMGC protein kinase p3
8 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Cytochrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Catalytic receptors","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","p38 subfamily","JNK subfamily","Aurora kinase (Aur) family"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Biological oxidations","Innate Immune System","O2/CO2 exchange in erythrocytes","Cytok
ine Signaling in Immune system","Metabolism of nucleotides",Mitotic,"Inositol phosphate metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Erythrocytes take up carbo
n dioxide and release oxygen","Interferon Signaling","Nucleobase catabolism","M Phase","Synthesis of IPs in the nucleus","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cas
cade","Interferon alpha/beta signaling","Purine catabolism","Mitotic Metaphase and Anaphase",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Endogenous sterols","Mitotic Anaphase","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Separation of Sister Chromatids","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family
 of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isorhamnetin,480-19-3,480193,3-Methylquercetin,3Methylquercetin,Isorhamnetol,"Quercetin 3'-methyl ether","Quercetin 3'methyl ether",3'-Methoxyquercetin,3'Methoxyquercetin,isorhamnetine,3'-O-Methylque
rcetin,3'OMethylquercetin,"3'-Methoxy-3,4',5,7-tetrahydroxyflavone","3'Methoxy3,4',5,7tetrahydroxyflavone",3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one,7Trihydroxy2(4hydroxy3methoxy
phenyl)4Hchromen4one,T2836}

> <pdid>
PD018337

> <targets>
{MEK,PI3K,Endogenous Metabolite}

> <classes>
{MAPK,PI3K/Akt/mTOR,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281654}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.3115   -5.7088    0.0000 C   0  0
    8.5637   -7.0091    0.0000 C   0  0
    9.3164   -8.3066    0.0000 N   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3152   -8.3117    0.0000 O   0  0
    6.3098   -5.7131    0.0000 O   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0613   -7.0156    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.9161    1.2320    0.0000 N   0  0
   -8.8020    0.0215    0.0000 C   0  0
  -10.3020    0.0267    0.0000 C   0  0
   -7.9245   -1.1951    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 28 29  1  0
 17 30  1  0
 30 13  1  0
 30 31  2  0
 31 11  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17816

> <plate>
PLATE 004

> <well>
P20

> <supplier_cmpd_name>
Brivanib Alaninate

> <ctcr_id>
5616

> <supplier_cmpd_id>
T2576

> <smiles>
CC(N)C(=O)OC(C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C

> <pd_targets>
{FLT1,FLT4,KDR,FGFR1,FGFR2,FGFR3,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{FGFR3}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{SCHEMBL2263525,HMS3651K03,AKOS026750544,NCGC00389340-01,NCGC0038934001,DB-073559,DB073559,FT-0663602,FT0663602,T2576,S1138,"Brivanib Alaninate","Brivanib alaninate (BMS-582664)","Brivanib Alaninate (
BMS-582664)"}

> <pdid>
PD011119

> <targets>
{VEGFR,FGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{22508903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17817

> <plate>
PLATE 004

> <well>
P21

> <supplier_cmpd_name>
3-Methyladenine

> <ctcr_id>
1181

> <supplier_cmpd_id>
T1879

> <smiles>
Cn1cnc(N)c2ncnc12

> <pd_targets>
{ADORA2A,ADORA1,ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3Methyladenine,3-MA,3MA,S2767,T1879,SY-3MA,3-Methyladenine}

> <pdid>
PD006476

> <targets>
{PI3K,autophagy,Autophagy,"Endogenous Metabolite",Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1673}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 N   0  0
   -7.9792    8.9707    0.0000 C   0  0
   -5.5066    9.7698    0.0000 C   0  0
   -4.0399    9.4552    0.0000 O   0  0
   -5.9672   11.1982    0.0000 C   0  0
   -4.9612   12.3120    0.0000 N   0  0
   -5.4195   13.7403    0.0000 C   0  0
   -4.4117   14.8513    0.0000 C   0  0
   -2.9457   14.5342    0.0000 N   0  0
   -1.9379   15.6453    0.0000 C   0  0
   -2.4873   13.1059    0.0000 C   0  0
   -3.4950   11.9948    0.0000 C   0  0
   -2.1880    3.7544    0.0000 C   0  0
   -2.6517    5.1810    0.0000 C   0  0
   -1.6483    6.2959    0.0000 C   0  0
   -0.1810    5.9844    0.0000 C   0  0
    0.2828    4.5579    0.0000 C   0  0
   -0.7206    3.4429    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
 14 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  9 40  2  0
 40  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17818

> <plate>
PLATE 004

> <well>
P22

> <supplier_cmpd_name>
Nintedanib

> <ctcr_id>
7648

> <supplier_cmpd_id>
T1777

> <smiles>
COC(=O)c1ccc2c(NC(=O)\C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)\c5ccccc5)c1

> <pd_targets>
{PDGFRB,FGFR4,KDR,FGFR1,FLT4,FGFR3,PDGFRA,FLT1,FGFR2,FLT3,STK16,ACVRL1,BTK,MYO3B,RIPK4,GRK7,MAP3K7,SIK1,OXSR1,ABL1,FER,PRKG1,MAP3K12,TBK1,DAPK2,RPS6KA6,CILK1,SIK2,CDK7,CSNK2A1,CSNK2A2,HCK,MAP3K3,PAK2,
TYK2,CAMK1,EPHA2,EPHB6,STK35,CDK4,HIPK4,STK33,EPHA6,CDK14,CAMK1G,PRKAA1,PKNB,ERN1,KIT,CDK2,IKBKE,ABL2,MET,RET,CAMKK2,JAK1,BMPR2,CLK1,PRKD2,AXL,INSRR,EPHA1,HIPK3,STK3,TYRO3,MAP3K2,SGK3,SRPK3,BMP2K,CAMK
2A,PLK4,ACVR1B,MAP4K2,HIPK2,SLK,MAP4K4,DDR2,SRC,RPS6KA2,PAK4,SBK1,PIP5K1A,MAP2K2,NUAK2,MARK4,RIOK1,MYLK2,PTK2B,ZAP70,SBK3,MERTK,SRPK2,RPS6KA4,EIF2AK4,DAPK3,CAMK1D,TSSK1B,CAMKK1,DCLK3,LRRK2,LTK,PKN1,FR
K,GSK3B,MAP3K11,CLK2,RPS6KA3,DDR1,RIPK1,GRK4,IGF1R,MAST1,IRAK1,EPHA3,IRAK4,MAP4K3,INSR,PIP4K2B,GSC2,BLK,CAMK4,MARK3,RPS6KB1,ULK1,DCLK1,PRKCQ,PAK5,PRKD3,PKN2,MAP4K1,SRPK1,FGR,NTRK2,GSK3A,ALK,ULK2,YES1,
MUSK,MAP4K5,IRAK3,LATS2,NUAK1,CHEK1,NTRK1,PRKD1,MAP3K19,STK11,RPS6KA5,ITK,STK26,JAK3,HIPK1,ULK3,MAP3K15,CLK4,MAP3K9,MYLK,MYLK3,AURKC,AURKB,TNK2,CDPK1,MAPK8,MAP2K3,TXK,CDKL2,DYRK1B,MAP3K10,MAPK7,PAK3,N
TRK3,TIE1,CDK16,STK10,MARK2,MARK1,MAPK10,MAPK14,LATS1,MAP2K1,ROS1,MAP2K4,STK24,RIOK3,STK17A,MAP2K5,WEE1,FES,ACVR1,LCK,GRK1,PDPK1,EPHB1,CDK17,MYLK4,MINK1,FYN,JAK2,CSF1R,PHKG1,STK39,TNIK,MELK,CHUK,PRKAA
2,PRPF4B,TEK,CDK18,EPHB4,TGFBR1,MAP3K13,AAK1,RPS6KA1,LYN,PTK2,STK17B,CSNK1D,TNK1,PHKG2,CSNK1E,TTK,KCNH2,STK4,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Kinase,Transferase,"Voltage-gated ion channel","Primary active transporter","Protein Kinase","Potassium channels","ATP-binding cassette","TK pr
otein kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","AGC protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Atypical prot
ein kinase group","CK1 protein kinase group","Voltage-gated potassium channel","ABCB subfamily","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VE
GFR family","Other protein kinase NAK family","TKL protein kinase STKR family","Tyrosine protein kinase Tec family","STE protein kinase STE20 family","TKL protein kinase RIPK family","AGC protein kina
se GRK family","TKL protein kinase MLK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Fer family","AGC protein kinase PKG family","Other prote
in kinase IKK family","CAMK protein kinase DAPK family","AGC protein kinase RSK family","CMGC protein kinase RCK family","CMGC protein kinase CDK family","Other protein kinase CK2 family","Tyrosine pr
otein kinase Src family","STE protein kinase STE11 family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Eph family","Other protein kinase NKF4 family","CMGC protein kinase DYRK famil
y","CAMK protein kinase unique family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Other protein kinase CAMKK family","CMGC protein kinase CLK family","CAMK protein kina
se PKD family","Tyrosine protein kinase Axl family","Tyrosine protein kinase InsR family","AGC protein kinase SGK family","CMGC protein kinase SRPK family","CAMK protein kinase CAMK2 family","Other pr
otein kinase PLK family","Tyrosine protein kinase DDR family","Other protein kinase NKF1 family","STE protein kinase STE7 family","Atypical protein kinase RIO family","CAMK protein kinase MLCK family"
,"Tyrosine protein kinase Fak family","Tyrosine protein kinase Syk family","Other protein kinase PEK family","CAMK protein kinase TSSK family","CAMK protein kinase DCAMK1 family","TKL protein kinase L
RRK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase GSK family","AGC protein kinase MAST family","TKL protein kinase IRAK family","Other protein kinas
e ULK family","AGC protein kinase PKC family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Musk family","AGC protein kinase NDR family","Other protein kinase AUR family","Tyrosine pro
tein kinase Ack family","CMGC protein kinase MAPK family","CMGC protein kinase CDKL family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Sev family","Other protein kinase WEE family",
"AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family","CK1 protein kinase CK1 family","Other protein kinase TTK family","TKL protein kinase STKR Type 1 subfamily","STE protein kinase Ni
naC subfamily","AGC protein kinase GRK subfamily","TKL protein kinase TAK1 subfamily","CAMK protein kinase QIK subfamily","STE protein kinase FRAY subfamily","AGC protein kinase RSK subfamily","CMGC p
rotein kinase MAK","CMGC protein kinase CDK7 subfamily","STE protein kinase MEKK2","STE protein kinase PAKA subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase PFTAIRE","CAMK protein 
kinase AMPK subfamily","CMGC protein kinase CDC2 subfamily","Other protein kinase Meta subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase MST subfamily","STE protein kinase KHS 
subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","STE protein kinase PAKB subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase MARK subfamily","Atypical
 protein kinase RIO1 subfamily","AGC protein kinase MSK subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC d
elta subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase LKB subfamily","STE protein kinase YSK subfamily","STE protein kinase ASK","CMGC protein kinase JNK subfamily","CMGC protein k
inase Dyrk1 subfamily","CMGC protein kinase ERK5","CMGC protein kinase TAIRE subfamily","CMGC protein kinase p38 subfamily","Atypical protein kinase RIO3 subfamily","TKL protein kinase STKR1","CMGC pr
otein kinase PCTAIRE","Tyrosine protein kinase SrcA","CAMK protein kinase MELK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","ATP-binding cassette transporter family","Receptor kinases","STE: Homologs of 
yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid 
modifying kinases",Atypical,"CK1: Casein kinase 1","Potassium channels","ABCB subfamily","TK: Tyrosine kinase","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","G protein-coupled rec
eptor kinases (GRKs)","CAMK-like (CAMKL) family","Protein kinase G (PKG) family","Death-associated kinase (DAPK) family","RSK family","RCK family","Cyclin-dependent kinase (CDK) family","STE11 family"
,"CAMK1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-unique family","CLK family","Protein kinase D (PKD) family","SGK family","SRPK family","CAMK2 famil
y","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","STE7 family","RIO family","Myosin Light Chain Kinase (MLCK) family","Testis specific kinase (TSSK) family","DCAMKL family"
,"Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","MAST family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase C (PKC) family","NDR f
amily","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase-like (CDKL) family","PDK1 family","Phosphorylase kinase (PHK) family","Casein kinase 1 (CK1) family","Voltage-gated po
tassium channels","Receptor tyrosine kinases (RTKs)","NAK family","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","NinaC subfamily","Receptor interacting prote
in kinase (RIPK) family","Opsin/rhodopsin kinases","Mixed Lineage Kinase (MLK) family","QIK subfamily","FRAY subfamily","IKK family","RSK subfamily","CDK7 subfamily","Casein kinase 2 (CK2) family","PA
KA subfamily","NKF4 family","CDK4 subfamily","HIPK subfamily","TAIRE subfamily","AMPK subfamily","IRE family","CDK1 subfamily","CAMKK family","MST subfamily","Numb-associated kinase (NAK) family","Pol
o-like kinase (PLK) family","KHS subfamily","SLK subfamily","MSN subfamily","PAKB subfamily","NKF1 family","NuaK subfamily","MARK subfamily","RIO1 subfamily","MSK subfamily","PEK family","Leucine-rich
 repeat kinase (LRRK) family","GSK subfamily","GRK4 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","p70 subfamily","Unc-51-like kinase (ULK) family","Delta subfamily","CHK1 subfam
ily","STE20 subfamily","LKB subfamily","YSK subfamily","Aurora kinase (Aur) family","JNK subfamily","Dyrk1 subfamily","ERK subfamily","p38 subfamily","RIO3 subfamily","WEE family","MELK subfamily","PR
P4 subfamily","TTK family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor)
 receptor family","Type I receptor serine/threonine kinases","Tec family","TAK1 subfamily","Abl family","Fer family","LZK subfamily","Src family","Janus kinase (JakA) family","Type XIII RTKs: Ephrin r
eceptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIV RTKs: RET","Meta subfamily","Type II receptor serine/threonine kinases","Type XI RTKs: TAM (TYRO3-","AXL- and ME
R-TK) receptor family","Type II RTKs: Insulin receptor family","Type XVI RTKs: DDR (collagen receptor) family","Fak family","Syk family","GCN2 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK
) receptor family","MLK subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Type IX RTKs: MuSK","Ack family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS recept
ors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Circadian Clock",Hemostasis,"Programmed Cell Death","Neuronal System","Gene expression (Transcription)","Developmental Biology","Cell Cycle","Metabolism
 of proteins",Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Extracellular matrix organization","Organelle biogenesis and maintenance","Metabolism of RNA",Autophag
y,"DNA Repair","Vesicle-mediated transport","Muscle contraction","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth fact
or receptors and second messengers","Signaling by TGFB family members","Infectious disease","Signaling by GPCR","Innate Immune System","Platelet homeostasis",Apoptosis,"Transmission across Chemical Sy
napses","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Nervous system development",Mitotic,"Unfolded Protein Response (UPR)","Metabolism of lipids","Signaling by Hippo","Ion 
channel transport","Signaling by NODAL","Cellular responses to stress","Non-integrin membrane-ECM interactions","Cilium Assembly","rRNA processing","Adaptive Immune System","Cell surface interactions 
at the vascular wall","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Disorders of Developmental Biology","MTOR signalling",Macroautophagy,"ECM proteoglycans","DNA Double-Stra
nd Break Repair","Signaling by Hedgehog","Cell Cycle Checkpoints","Metabolism of carbohydrates","MAPK family signaling cascades","Membrane Trafficking","Cardiac conduction","Abacavir transport and met
abolism","PIP3 activates AKT signaling","Signaling by FGFR","Signaling by VEGF","Signaling by FGFR in disease","Signaling by PDGFR in disease","Signaling by Insulin receptor","Signaling by BMP","Leish
mania infection","GPCR downstream signalling","Toll-like Receptor Cascades","Signaling by SCF-KIT","Nitric oxide stimulates guanylate cyclase","Caspase activation via extrinsic apoptotic signalling pa
thway","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Generic Transcription Pathway","Signaling by Interleukins","Interferon Signaling","Axon guidance","Mitotic G1 
phase and G1/S transition","IRE1alpha activates chaperones","Signaling by KIT in disease","Sphingolipid metabolism","Stimuli-sensing channels","Mitotic G2-G2/M phases","Regulation of signaling by NODA
L","Cellular Senescence","Signaling by NTRKs","Phospholipid metabolism","Anchoring of the basal body to the plasma membrane","rRNA processing in the nucleus and cytosol","TCR signaling","Response of E
IF2AK4 (GCN2) to amino acid deficiency","Signaling by PTK6","RHO GTPase Effectors","SARS-CoV Infections","Oncogenic MAPK signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)",
"Disorders of Nervous System Development","mTORC1-mediated signalling","Selective autophagy","Homology Directed Repair","Apoptotic execution phase","Hedgehog 'on' state","M Phase","Fc epsilon receptor
 (FCERI) signaling","Neutrophil degranulation","G2/M Checkpoints","Glycogen metabolism","MAPK1/MAPK3 signaling","Signaling by TGF-beta Receptor Complex in Cancer","Clathrin-mediated endocytosis","Phas
e 3 - rapid repolarisation","Abacavir transmembrane transport","Negative regulation of the PI3K/AKT network","Signaling by FGFR4","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","VEGF ligand-re
ceptor interactions","Signaling by FGFR3 in disease","Drug resistance of PDGFR mutants","Signaling by FGFR2 in disease","Insulin receptor signalling cascade","Parasite infection","G alpha (i) signalli
ng events","Toll Like Receptor 4 (TLR4) Cascade","cGMP effects","Caspase activation via Dependence Receptors in the absence of ligand","Activation of NMDA receptors and postsynaptic events","HIV Life 
Cycle","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Interleukin-1 family signaling","Interferon alpha/beta signaling","EPH-Ephrin signaling","G1 Phase","Drug resistance of 
KIT mutants","Signaling by ROBO receptors","Semaphorin interactions","RET signaling","Antiviral mechanism by IFN-stimulated genes","Sphingolipid de novo biosynthesis","G2/M Transition","Oxidative Stre
ss Induced Senescence","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","PI Metabolism","Major pathway of rRNA processing in the nucleolus and cytosol","Interleukin-2 family signaling
","Generation of second messenger molecules","L1CAM interactions","PTK6 promotes HIF1A stabilization","RHO GTPases activate PKNs","PTEN Regulation","SARS-CoV-1 Infection","Signaling by RAS mutants","I
GF1R signaling cascade","Toll Like Receptor 2 (TLR2) Cascade","Transcriptional regulation by RUNX1","Pervasive developmental disorders",Mitophagy,"Leishmania parasite growth and survival","HDR through
 Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Apoptotic cleavage of cellular proteins","RHO GTPases activate PAKs","Mitotic Metaphase and Anaphase","FCERI mediated Ca+2 mobilizati
on","Signaling by NTRK3 (TRKC)","G2/M DNA damage checkpoint","Transcriptional Regulation by VENTX","Glycogen breakdown (glycogenolysis)","RAF/MAP kinase cascade","Loss of Function of SMAD2/3 in Cancer
","Cargo recognition for clathrin-mediated endocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Downstream signaling of activated FGFR4","VEGFR2 mediated cell proliferation","FGFR1 mutant re
ceptor activation","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mutants in cancer","Imatinib-resistant PDGFR mutants","FGFR2 mutant receptor activation","IRS-mediat
ed signalling","Leishmania phagocytosis","Visual phototransduction","MyD88-independent TLR4 cascade","Post NMDA receptor activation events","Late Phase of HIV Life Cycle","Regulation of TP53 Activity"
,"The role of Nef in HIV-1 replication and disease pathogenesis","Interleukin-1 signaling","Regulation of IFNA signaling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Cyclin
 D associated events in G1","Dasatinib-resistant KIT mutants","Role of ABL in ROBO-SLIT signaling","Sema4D in semaphorin signaling","ISG15 antiviral mechanism","Centrosome maturation","Signalling to E
RKs","MyD88 cascade initiated on plasma membrane","Activation of RAC1","Synthesis of PIPs at the plasma membrane","Interleukin-2 signaling","Recycling pathway of L1","Activated PKN1 stimulates transcr
iption of AR (androgen receptor) regulated genes KLK2 and KLK3","Regulation of PTEN stability and activity","SARS-CoV-1 Genome Replication and Transcription","Signaling downstream of RAS mutants","IRS
-related events triggered by IGF1R","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Loss of function of MECP2 in Rett syndrome","Receptor Med
iated Mitophagy","Anti-inflammatory response favouring Leishmania parasite infection","Activation of TRKA receptors","HDR through Homologous Recombination (HRR)","Interleukin-15 signaling","Mitotic An
aphase","Ephrin signaling","Activated NTRK3 signals through PI3K","Signalling to ERK5","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","CRMPs in Sema3A signaling","SMAD2/3 Phosphoryla
tion Motif Mutants in Cancer","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Activated point mutants of FGFR2","PI3K Cascade","FCGR3
A-mediated phagocytosis","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the
 HIV genome","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","Sema4D media
ted inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Signalling to RAS","
MAP kinase activation","Prolonged ERK activation events","Replication of the SARS-CoV-1 genome","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Activity through Acetylation
","Loss of phosphorylation of MECP2 at T308","FCGR3A-mediated IL10 synthesis","NGF-independant TRKA activation","Homologous DNA Pairing and Strand Exchange","Separation of Sister Chromatids","Nef-medi
ates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by activated point mutants of FGFR3",Inactivation,"recovery and regulation of the phototransduction c
ascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","RSK activation","HIV Transcription Elongation","Regulation of TP53 Degrad
ation","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation"
,"IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-medi
ated activation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Nef Mediated CD4 Down-regulation","Tat-mediated elongation of the HIV-1 transcript","CREB phosp
horylation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,FLT1,FLT4,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{"Nintedanib (BIBF 1120)",T1777,S1010,Nintedanib,nintedanib,BIBF1120(Vargatef)}

> <pdid>
PD003643

> <targets>
{VEGFR,FGFR,PDGFR}

> <classes>
{}

> <pubchem_cids>
{9809715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 S   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  0
   13.5383   -9.6970    0.0000 C   0  0
   14.5460   -8.5859    0.0000 N   0  0
   16.0121   -8.9030    0.0000 C   0  0
   17.0198   -7.7920    0.0000 C   0  0
   16.5615   -6.3637    0.0000 N   0  0
   15.0953   -6.0465    0.0000 C   0  0
   14.0876   -7.1576    0.0000 C   0  0
   17.5675   -5.2499    0.0000 C   0  0
   17.1069   -3.8215    0.0000 C   0  0
   15.6403   -3.5069    0.0000 O   0  0
   18.1129   -2.7078    0.0000 N   0  0
   19.5795   -3.0224    0.0000 C   0  0
   17.6523   -1.2794    0.0000 C   0  0
   18.6561   -0.1648    0.0000 C   0  0
   18.1928    1.2619    0.0000 C   0  0
   16.7256    1.5740    0.0000 C   0  0
   15.7218    0.4594    0.0000 C   0  0
   16.1851   -0.9673    0.0000 C   0  0
   16.2592    3.0005    0.0000 N   0  0
   14.7908    3.3107    0.0000 C   0  0
   14.3251    4.7348    0.0000 C   0  0
   12.8993    5.1983    0.0000 C   0  0
   12.8993    6.6983    0.0000 C   0  0
   11.6003    7.4483    0.0000 C   0  0
   10.3013    6.6983    0.0000 C   0  0
   10.3013    5.1983    0.0000 C   0  0
   11.6003    4.4483    0.0000 C   0  0
    8.9999    7.4460    0.0000 C   0  0
    8.9973    8.9460    0.0000 O   0  0
    7.7013    6.6938    0.0000 O   0  0
    6.4007    7.4411    0.0000 C   0  0
   14.3251    7.1618    0.0000 N   0  0
   15.2067    5.9483    0.0000 C   0  0
   16.7067    5.9483    0.0000 O   0  0
   13.7883    2.1939    0.0000 C   0  0
   12.3201    2.5014    0.0000 C   0  0
   11.3197    1.3837    0.0000 C   0  0
   11.7874   -0.0415    0.0000 C   0  0
   13.2555   -0.3491    0.0000 C   0  0
   14.2559    0.7686    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 29 38  1  0
 38 39  1  0
 39 27  1  0
 39 40  2  0
 26 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  3
 46 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17819

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
Nintedanib Ethanesulfonate Salt

> <ctcr_id>
11396

> <supplier_cmpd_id>
T5001

> <smiles>
CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=C(C=C(C=C4)C(=O)OC)NC3=O)/C5=CC=CC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,FLT1,FLT4,KDR,PDGFRA,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{"Nintedanib esylate",656247-18-6,656247186,"BIBF 1120 esylate","Nintedanib Ethanesulfonate Salt","Nintedanib ethanesulfonate",UNII-42F62RTZ4G,UNII42F62RTZ4G,"656247-18-6 (esylate)","656247186 (esylat
e)",OFEV,42F62RTZ4G,CHEBI:85170,"BIBF 1120 (esylate)","Nintedanib Esilate",SCHEMBL,T5001}

> <pdid>
PD003643

> <targets>
{VEGFR,FGFR,PDGFR,VEGFR1/2/3,FGFR1/2/3,PDGFR¦Á/¦Â}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{135476717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 38  0  0  0  0            999 V2000
    8.8216   -3.0590    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 N   0  0
    1.8122   -5.7293    0.0000 C   0  0
    2.3578   -7.1266    0.0000 C   0  0
    3.7904   -7.5713    0.0000 C   0  0
    5.0312   -6.7284    0.0000 N   0  0
    6.3289   -7.4807    0.0000 C   0  0
    5.1459   -5.2328    0.0000 C   0  0
    4.0481   -4.2107    0.0000 C   0  0
   12.6224   -1.1606    0.0000 O   0  0
   12.6224   -2.6606    0.0000 C   0  0
   11.3231   -3.4102    0.0000 O   0  0
   13.9224   -3.4106    0.0000 C   0  0
   15.2224   -2.6606    0.0000 C   0  0
   16.5223   -3.4106    0.0000 C   0  0
   16.5223   -4.9106    0.0000 O   0  0
   17.8216   -2.6610    0.0000 O   0  0
   21.6223   -1.1606    0.0000 O   0  0
   21.6223   -2.6606    0.0000 C   0  0
   20.3230   -3.4102    0.0000 O   0  0
   22.9223   -3.4106    0.0000 C   0  0
   24.2223   -2.6606    0.0000 C   0  0
   25.5223   -3.4106    0.0000 C   0  0
   25.5223   -4.9106    0.0000 O   0  0
   26.8216   -2.6610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 15  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17820

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
Emedastine

> <ctcr_id>
3262

> <supplier_cmpd_id>
T3979

> <smiles>
CCOCCn1c2ccccc2nc1N3CCCN(C)CC3.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Emedastine difumarate",87233-62-3,87233623,"87233 62 3","Emedastine fumarate",Rapimine,Daren,UNII-42MB94QOSM,UNII42MB94QOSM,"UNII 42MB94QOSM","1-(2-Ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimi
dazole difumarate","1(2Ethoxyethyl)2(4methyl1homopiperazinyl)benzimidazole difumarate",1(2Ethoxyethyl)2(4methyl1,Prestw-1274,Emedastine}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5282485}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
   -6.5529  -10.5899    0.0000 C   0  0
   -5.0856  -10.2783    0.0000 N   0  0
   -4.0821  -11.3932    0.0000 C   0  0
   -2.6148  -11.0816    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -3.1545   -8.5402    0.0000 C   0  0
   -4.6218   -8.8518    0.0000 C   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -1.3010    3.7516    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -7.7952    2.9937    0.0000 Cl  0  0
   -5.1971    2.9990    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 31  1  0
 14 38  2  0
 38 10  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17821

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
SU11274

> <ctcr_id>
4849

> <supplier_cmpd_id>
T6154

> <smiles>
CN1CCN(CC1)C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N(C)c5cccc(Cl)c5)c2C

> <pd_targets>
{PTK2B,RORC,MET,RECQL,CCNE1,CDK2,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Kinase,"Nuclear receptor",Reader,"Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"TK protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","CMGC protein kinase group","Tyrosine protein kinase Fak family","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase Met family","CMGC protein 
kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Nuclear hormone receptors","Receptor kinases","1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kin
ases (RTKs)","Fak family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Developmental Biology","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Signaling by Interleuki
ns","Generic Transcription Pathway","Axon guidance","Interleukin-2 family signaling","Transcriptional regulation by RUNX3","Semaphorin interactions","Interleukin-2 signaling","RUNX3 Regulates Immune R
esponse and Cell Migration","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"hepatocyte growth factor receptor inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{U11274(PKISU11274,HMS3295E03,HMS3654C17,NCGC00165902-02,NCGC0016590202,FT-0700347,FT0700347,SW219453-1,SW2194531,Q27163250,T6154,"EMD 448101",S1080,SU11274,448101,SU11274(PKI-SU11274),"SU 11274"}

> <pdid>
PD003569

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{53396327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1965   -1.5076    0.0000 N   0  0
   -5.3353   -2.9884    0.0000 C   0  0
   -6.8027   -3.2993    0.0000 C   0  0
   -7.5519   -1.9998    0.0000 C   0  0
   -6.5475   -0.8857    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -0.0038    5.9973    0.0000 C   0  0
    1.2952    5.2456    0.0000 C   0  0
    2.5962    5.9938    0.0000 C   0  0
    2.5982    7.4938    0.0000 O   0  0
    3.8944    5.2424    0.0000 O   0  0
   -1.3042    3.7491    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  2  0
 26 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17822

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
Acrivastine

> <ctcr_id>
11303

> <supplier_cmpd_id>
T4551

> <smiles>
Cc1ccc(cc1)C(=C/CN1CCCC1)\c1cccc(\C=C\C(O)=O)n1

> <pd_targets>
{HRH1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{ACRIVASTINE,87848-99-5,87848995,Semprex,Acrivastin,Acrivastinum,Acrivastina,"BW 825C",BW-825C,BW825C,"BW A825C",UNII-A20F9XAI7W,UNIIA20F9XAI7W,CHEBI:83168,A20F9XAI7W,"(E)-6-((E)-3-(1-Pyrrolidinyl)-1-
p-tolylpropenyl)-2-pyridineacrylic acid","(E)6((E)3(1Pyrrolidinyl)1ptolylpropenyl)2pyridineacrylic acid",NCGC00182053-02,NCGC0018205302,"Acrivastinum (Lat",T4551,Acrivastine}

> <pdid>
PD013982

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5284514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 Cl  0  0
   -7.7962    1.5135    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -6.5050   -0.7409    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17823

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
ZM 306416

> <ctcr_id>
2028

> <supplier_cmpd_id>
T1754

> <smiles>
COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC

> <pd_targets>
{FLT1,EPHB2,KDR,FGFR1,FLT4,EGFR,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGF
R family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: 
Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Non-receptor tyrosine kinases (nRTKs)","Src family"
}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growth factor receptors and second mess
engers","Signaling by GPCR","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","GPCR downstream signalling","VEGF ligand-receptor interactions","EPH-Ephrin signaling","VEGFA-VEGFR2 Pat
hway","Signaling by FGFR1 in disease","G alpha (q) signalling events","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","VEGFR2 mediated cell proliferation","FGF
R1 mutant receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Signaling by NTRKs","Signaling by N
TRK1 (TRKA)","Signalling to ERKs","Signalling to RAS","p38MAPK events"}

> <broad_targets>
{EGFR,FLT1,FLT4,KDR}

> <broad_moa>
{"Abl kinase inhibitor","SRC inhibitor","VEGFR inhibitor"}

> <synonyms>
{"N-(2,4-dichlorophenyl)-6,7-dimethoxyquinazolin-4-amine","N(2,4dichlorophenyl)6,7dimethoxyquinazolin4amine",331662-51-2,331662512,"Ste11 MAPKKK Activation Inhibitor","quinazoline deriv. 3a",Bionet1_0
03518,Bionet1003518,Bionet1-003518,"Bionet1 003518",Oprea1_210976,Oprea1210976,Oprea1-210976,"Oprea1 210976",BDBM4493,CHEMBL128356,"N-(2,4-dichlorophenyl)-6,7-dimethoxy-4-quinazolinamine","N(2,4dichlo
rophenyl)6,7dimethoxy4quinazolinamine",HMS578L20,T1754,"EMD 570100","ZM 306416",570100}

> <pdid>
PD010526

> <targets>
{VEGFR,"Ste11 MAPKKK Activation Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{1474860}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6967    3.7417    0.0000 O   0  0
  -11.6946    5.2425    0.0000 C   0  0
  -12.9929    5.9956    0.0000 C   0  0
  -12.9930    7.4956    0.0000 C   0  0
  -14.2920    8.2456    0.0000 C   0  0
  -15.5910    7.4956    0.0000 C   0  0
  -15.5910    5.9956    0.0000 C   0  0
  -14.2920    5.2456    0.0000 C   0  0
  -10.3937    5.9907    0.0000 C   0  0
  -10.3889    7.4907    0.0000 C   0  0
   -9.0876    8.2367    0.0000 C   0  0
   -7.7909    7.4827    0.0000 C   0  0
   -7.7955    5.9828    0.0000 C   0  0
   -9.0968    5.2368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17824

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Ebastine

> <ctcr_id>
6768

> <supplier_cmpd_id>
T2335

> <smiles>
CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4

> <pd_targets>
{REP,HTR1B,ADRA1B,ADRA1A,ADRA1D,RORC,HTR1A,HRH1,CHRM1,DRD2,FFP,LMNA,HTT,KCNH2,ABCB1,ADORA3,ADRA2B,HRH2,CHRM5,EGFR,HTR2B,SLC6A4,CHRM2,SLC6A3,CHRM3,HTR2C,ADRA2C,SLC6A2,FYN,HTR6,MTOR,DRD3,TACR2,ADRA2A,AD
RB3,DRD4,ACHE,CHRM4,ERBB2,HTR2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Unclassified protein","Ion channel",Transporter,Transferase,"Family A G protein-coupled receptor","Nuclear receptor","Voltag
e-gated ion channel","Primary active transporter",Kinase,"Electrochemical transporter",Hydrolase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Potassium channels","
ATP-binding cassette","Protein Kinase","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Voltage-gated potass
ium channel","ABCB subfamily","Nucleotide-like receptor (family A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Short peptide receptor (
family A GPCR)","Serotonin receptor","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor","Acetylcholine receptor","Dopamine receptor","Adenosine receptor
","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase PIKK family","Neurokinin receptor","Tyrosine protein kinase SrcA","Atypical protein kinase FRAP su
bfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Ion channels",Transporters,Enzymes,"Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","ATP-binding cass
ette transporter family","Catalytic receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Viral protein targets","5-Hydroxytryptamine receptors",Adrenoceptor
s,"1F. Retinoic acid-related orphans","Histamine receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","Potassium channels","ABCB subfamily","Adenosine receptors","Receptor kinases","
SLC6 neurotransmitter transporter family",Atypical,"Tachykinin receptors","Coronavirus (CoV) proteins","Voltage-gated potassium channels","TK: Tyrosine kinase","Monoamine transporter subfamily","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type I RTKs: ErbB (epidermal growth factor) recep
tor family","Src family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Muscle contraction",Metabolism,"Neuronal System","Developmental Biology","Infectious disease","Signaling by GPCR","RNA Po
lymerase II Transcription",Mitotic,"Cardiac conduction","Abacavir transport and metabolism","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of lipids","Ne
rvous system development","SARS-CoV Infections","GPCR ligand binding","Generic Transcription Pathway","M Phase","Phase 3 - rapid repolarisation","Abacavir transmembrane transport","Leishmania infectio
n","GPCR downstream signalling","Neurotransmitter clearance","SLC transporter disorders","HIV Infection","Phospholipid metabolism","Axon guidance","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like rec
eptors)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","G alpha (q) signalling events","Seroton
in clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Trans
criptional Regulation by TP53","Glycerophospholipid biosynthesis","Semaphorin interactions","SARS-CoV-2 Genome Replication and Transcription","Amine ligand-binding receptors","RUNX3 Regulates Immune R
esponse and Cell Migration","Mitotic Anaphase","Regulation of MECP2 expression and activity","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infectio
n","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Peptide ligand-binding receptors","Synthesis of PC"
,"Sema4D in semaphorin signaling","Replication of the SARS-CoV-2 genome","Serotonin receptors",Adrenoceptors,"Histamine receptors","Muscarinic acetylcholine receptors","Dopamine receptors","Nuclear En
velope (NE) Reassembly","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivation by Gastrin","Nef and signal transduction","Regulation of TP53 Expressio
n and Degradation","Tachykinin receptors bind tachykinins","Sema4D induced cell migration and growth-cone collapse","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CYP3A4,HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{ebastine,90729-43-4,90729434,Ebastin,Kestine,Ebastel,Kestin,Bactil,"LAS W-090","LAS W090","RP 64305",UNII-TQD7Q784P1,UNIITQD7Q784P1,4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
,4(4benzhydryloxypiperidin1yl)1(4tertbutylphenyl)butan1one,1-(4-tert-butylphenyl)-4-(4-(diphenylmethoxy)piperidin-1-yl)butan-1-one,1(4tertbutylphenyl)4(4(diphenylmethoxy)piperidin1yl)butan1one,"LAS-W 
09","LASW 09",T2335,S4262,Ebastine}

> <pdid>
PD000095

> <targets>
{Others,"Histamine Receptor"}

> <classes>
{Others}

> <pubchem_cids>
{3191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 N   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 N   0  0
   -3.8747   -8.2614    0.0000 C   0  0
   -3.8672   -9.7614    0.0000 C   0  0
   -2.5644  -10.5048    0.0000 O   0  0
   -1.2691   -9.7483    0.0000 C   0  0
   -1.2767   -8.2483    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  2  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 12 26  2  0
 26  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17825

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
CYC116

> <ctcr_id>
3852

> <supplier_cmpd_id>
T6458

> <smiles>
Cc1nc(N)sc1c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2

> <pd_targets>
{IKBKE,SYK,CDK9,PRKAA1,MAP3K20,IRAK4,TYK2,IRAK1,CSNK1A1,PRKACA,JAK2,FRK,DYRK1A,CHEK1,MAPK9,PAK4,JAK3,FER,AURKB,RPS6KB1,KDR,CCND1,FLT3,CDK2,CSF1R,STK3,CDK5,DAPK3,NEK4,PRKD3,WEE1,HIPK2,MET,FLT1,MAP4K5,T
BK1,PLK4,NTRK3,MAP4K4,CLK2,KIT,SGK2,TAOK1,BLK,MAP4K2,PKN2,MAPK12,CLK4,AURKA,LCK,GSK3B,CCNE1,GSK3A,CAMK2A,CDK4,BRSK1,PHKG2,CSNK1G1,STK17A,CSNK2A1,FGFR1,CHEK2,CDC7,MKNK2,FYN,SRC,RPS6KA3,MARK3,LYN,TNK2,C
SNK1D,MAPK8,PDGFRA,ROCK2,ROCK1,NEK2,ABL1,LTK,EGFR,ITK,EPHA2,CAMK2D,HIPK4,PDPK1,AURKC,AKT1,CDK1,CSNK1G2,RET,PRKD2,ROS1,INSR,CAMK2B,SLK,FGFR3,CCNT1,CAMK2G}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TKL protein kinase group","CK1
 protein kinase group","AGC protein kinase group","STE protein kinase group","Tyrosine protein kinase Syk family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","TKL protein kinas
e MLK family","TKL protein kinase IRAK family","Tyrosine protein kinase JakA family","CK1 protein kinase CK1 family","AGC protein kinase PKA family","Tyrosine protein kinase Src family","CMGC protein 
kinase DYRK family","CMGC protein kinase MAPK family","STE protein kinase STE20 family","Tyrosine protein kinase Fer family","Other protein kinase AUR family","AGC protein kinase RSK family","Tyrosine
 protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CAMK protein kinase DAPK family","Other protein kinase NEK family","CAMK protein kinase PKD family","Other protein kinase WEE fami
ly","Tyrosine protein kinase Met family","Other protein kinase IKK family","Other protein kinase PLK family","Tyrosine protein kinase Trk family","CMGC protein kinase CLK family","AGC protein kinase S
GK family","AGC protein kinase PKN family","CMGC protein kinase GSK family","CAMK protein kinase CAMK2 family","CAMK protein kinase PHk family","Other protein kinase CK2 family","Tyrosine protein kina
se FGFR family","CAMK protein kinase RAD53 family","Other protein kinase CDC7 family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Ack family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Abl family","Tyrosine protein kinase Alk family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase P
DK1 subfamily","AGC protein kinase AKT family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Sev family","Tyrosine protein kinase InsR family","CMGC protein kinase CDK9 subfamily","CAM
K protein kinase AMPK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase JNK subfamily","STE protein kinase P
AKB subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase MST subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase HIPK subfamily","STE
 protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase TAO subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase BRSK subfamily","CAMK protein kinase MNK s
ubfamily","Tyrosine protein kinase SrcA","AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase ROCK subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kin
ase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family
","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Protein kinase A (PKA) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","
Mitogen-activated protein kinases (MAP kinases)","STE20 family","RSK family","Death-associated kinase (DAPK) family","Protein kinase D (PKD) family","CLK family","SGK family","Protein kinase N (PKN) f
amily","Glycogen synthase kinase (GSK) family","CAMK2 family","Phosphorylase kinase (PHK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","DMPK family","PDK1 family","Akt (Protein kinase B","
PKB) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","CDK9 subfamily","AMPK subfamily","Mixed Lineage Kinase (MLK) family","Interleukin-1 receptor-associated kinase (IRAK) family","Dyrk1 
subfamily","CHK1 subfamily","JNK subfamily","PAKB subfamily","Aurora kinase (Aur) family","p70 subfamily","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","MST subfamily","CDK5 subfamily","NIMA (ne
ver in mitosis gene a)- related kinase (NEK) family","WEE family","HIPK subfamily","KHS subfamily","Polo-like kinase (PLK) family","MSN subfamily","TAO subfamily","p38 subfamily","GSK subfamily","CDK4
 subfamily","BRSK subfamily","Casein kinase 2 (CK2) family","CDC7 family","MKN subfamily","RSK subfamily","MARK subfamily","Rho kinase","SLK subfamily","Syk family","MLK subfamily","Janus kinase (JakA
) family","Src family","Fer family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growt
h factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Ack family","Abl family","Type XIX RTKs: Leukocyte tyrosine 
kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","
Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","DNA Repair","Developmental Biology","Programmed Cell Death",Metabolism,"Cellular responses to external st
imuli","Transport of small molecules","Neuronal System","Innate Immune System","Infectious disease","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Diseases of signal transduc
tion by growth factor receptors and second messengers",Mitotic,"Intracellular signaling by second messengers","DNA Double-Strand Break Repair","Nervous system development","Signaling by Receptor Tyros
ine Kinases","MTOR signalling","Signaling by Hippo",Apoptosis,"Metabolism of lipids","Cell Cycle Checkpoints","Cellular responses to stress","Ion channel transport","Signaling by Rho GTPases","Transmi
ssion across Chemical Synapses","Metabolism of carbohydrates","Signaling by GPCR","Adaptive Immune System","Toll-like Receptor Cascades","Leishmania infection","HIV Infection","Generic Transcription P
athway","Interferon Signaling","Signaling by WNT in cancer","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","PIP3 activates AKT signaling","Homology Directed Repair","Axon guidance","S
ignaling by Interleukins","Signaling by SCF-KIT","M Phase","mTORC1-mediated signalling","Signaling by VEGF","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathw
ay","Sphingolipid metabolism","G2/M Checkpoints","Signaling by NTRKs","Cellular Senescence","Signaling by KIT in disease","Stimuli-sensing channels","RHO GTPase Effectors","SARS-CoV Infections","Neuro
transmitter receptors and postsynaptic signal transmission","Glycogen metabolism","Signaling by FGFR in disease","Oncogenic MAPK signaling","Signaling by PDGFR in disease","Regulation of mitotic cell 
cycle","GPCR downstream signalling","TCR signaling","Toll Like Receptor 4 (TLR4) Cascade","Leishmania parasite growth and survival","HIV Life Cycle","Transcriptional Regulation by TP53","Toll Like Rec
eptor 2 (TLR2) Cascade","Interferon alpha/beta signaling","Toll Like Receptor 5 (TLR5) Cascade","Signaling by AMER1 mutants","G2/M Transition","G1 Phase","PTEN Regulation","G0 and Early G1","HDR throu
gh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by ROBO receptors","Interleukin-2 family signaling","Mitotic Metaphase and Anaphase","VEGFA-VEGFR2 Pathway","Insulin rece
ptor signalling cascade","Transcriptional Regulation by VENTX","Caspase activation via Dependence Receptors in the absence of ligand","Sphingolipid de novo biosynthesis","G2/M DNA damage checkpoint","
Semaphorin interactions","VEGF ligand-receptor interactions","Signaling by NTRK3 (TRKC)","Oxidative Stress Induced Senescence","Drug resistance of KIT mutants","Transcriptional regulation by RUNX1","R
HO GTPases activate PKNs","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic events","Glycogen breakdown (glycogenolys
is)","Signaling by FGFR1 in disease","G1/S Transition","Signaling by RAS mutants","Drug resistance of PDGFR mutants","APC/C-mediated degradation of cell cycle proteins","Parasite infection","G alpha (
q) signalling events","Generation of second messenger molecules","EPH-Ephrin signaling","RET signaling","Negative regulation of the PI3K/AKT network","Signaling by FGFR3 in disease","MyD88-independent
 TLR4 cascade","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of I
FNA signaling","MyD88 cascade initiated on plasma membrane","Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","Cyclin D associated events in G1","Regulation of PTEN st
ability and activity","HDR through Homologous Recombination (HRR)","Activation of RAC1","Interleukin-15 signaling","Mitotic Anaphase","VEGFR2 mediated cell proliferation","IRS-mediated signalling","Ch
k1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Sema4D in semaphorin signaling","VEGF binds to VEGFR leading to receptor dimerization","Activated NTRK3 signals through PI3K","Dasatinib-
resistant KIT mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","SARS-CoV-1 Genome Replic
ation and Transcription","Post NMDA receptor activation events","FGFR1 mutant receptor activation","Activation of the pre-replicative complex","Signaling downstream of RAS mutants","Imatinib-resistant
 PDGFR mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated growth cone c
ollapse","Cyclin E associated events during G1/S transition",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signaling by FGFR3 point mutants in cancer","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3
A-mediated IL10 synthesis","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","MAP kinase activation","Loss
 of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Separation of Sister Chromatids","PI3K Cascade","Regulation of TP53 Exp
ression and Degradation","Sema4D mediated inhibition of cell attachment and migration","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapte
rs","Replication of the SARS-CoV-1 genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by activated point mutants of FGFR1","Nef and signal transducti
on","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Phosphorylation of
 proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","FGFR3 mutant receptor activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcription Elongation","activ
ated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases",
"Regulation of TP53 Degradation","p38MAPK events","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prio
r to satisfation of the cell cycle checkpoint","Signaling by activated point mutants of FGFR3","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors
","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{AURKA,AURKB,KDR}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{693228-63-6,693228636,CYC-116,CYC116,CHEMBL482967,"CYC 116",4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine,4methyl5(2(4morpholinophenylamino)pyrimidin4yl)thiazol2amine,4-Methyl
-5-(2-((4-morpholinophenyl)amino)-pyrimidin-4-yl)thiazol-2-amine,4Methyl5(2((4morpholinophenyl)amino)pyrimidin4yl)thiazol2amine,4-methyl-5-(2-(4-morpholin-4-ylanilino)pyrimidin-4-yl),4methyl5(2(4morph
olin4ylanilino)pyrimidin4yl),T6458,S1171}

> <pdid>
PD011106

> <targets>
{"Aurora | VEGFR-PDGFR","Aurora Kinase",VEGFR}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{6420138}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    7.5973   -0.0102    0.0000 H   0  3
    5.0973   -0.0102    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4978    0.0000 C   0  0
   -3.8991    0.7455    0.0000 N   0  0
   -3.8934   -0.7554    0.0000 C   0  0
   -2.5913   -1.5017    0.0000 C   0  0
   -2.5857   -3.0025    0.0000 N   0  0
   -1.2844   -3.7485    0.0000 C   0  0
   -3.8822   -3.7570    0.0000 C   0  0
   -5.2003    1.4933    0.0000 C   0  0
   -5.2076    2.9933    0.0000 N   0  0
   -6.5102    3.7370    0.0000 C   0  0
   -7.8056    2.9808    0.0000 C   0  0
   -7.7984    1.4808    0.0000 C   0  0
   -6.4958    0.7371    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17826

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
Thonzylamine

> <ctcr_id>
1545

> <supplier_cmpd_id>
T4563

> <smiles>
[H+].[Cl-].COc1ccc(CN(CCN(C)C)c2ncccn2)cc1

> <pd_targets>
{MAPT,LMNA,HRH1,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor","Acetyl
choline receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction","Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","G
PCR ligand binding","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Mitotic Anaph
ase","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Histamine receptors","Muscarinic acetylcholine receptors","Initiation of Nuclear Env
elope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antihistamine}

> <synonyms>
{"THONZYLAMINE HYDROCHLORIDE",63-56-9,63569,"Neohetramine hydrochloride",thonzylaminehydrochloride,"Thonzylamine HCl",UNII-6K9YKD48Y4,UNII6K9YKD48Y4,"Thonzylamine (hydrochloride)",6K9YKD48Y4,Anahist,2
-((2-(Dimethylamino)ethyl)(p-methoxybenzyl)amin,2((2(Dimethylamino)ethyl)(pmethoxybenzyl)amin,T4563,1503135,Thonzylamine}

> <pdid>
PD013508

> <targets>
{}

> <classes>
{antihistamine}

> <pubchem_cids>
{57514741,67108302,6136}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 O   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -11.6897    3.7702    0.0000 C   0  0
  -12.9914    3.0247    0.0000 C   0  0
  -14.2878    3.7792    0.0000 C   0  0
  -14.2827    5.2792    0.0000 C   0  0
  -12.9811    6.0247    0.0000 C   0  0
  -11.6846    5.2703    0.0000 N   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 28 14  1  0
 12 29  2  0
 29  6  1  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17827

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
Neratinib

> <ctcr_id>
7187

> <supplier_cmpd_id>
T2325

> <smiles>
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C

> <pd_targets>
{PTK2,DSTYK,MERTK,INSR,EIF2AK4,MINK1,ERBB2,HIPK4,EGFR,KDR,FER,ERBB3,FES,FLT3,MELK,RPS6KA2,TNK2,MAP3K11,GAK,STK10,CDK16,STK35,MAP4K3,MAP4K4,STK3,MAP3K10,MAP4K2,STK17A,CSNK1G3,MAP3K3,SYK,CSNK1G2,MAPK8,W
EE1,STK24,MAP4K5,MAP2K7,MAP3K20,SIK2,STK32B,CAMK1D,MAP2K5,PTK2B,MET,BLK,SIK1,INSRR,TNIK,TAOK3,MAP2K2,ERBB4,MAP3K4,MAP3K9,MAP3K19,PRKD3,STK4,PRKD2,STK33,ABL1,FGR,SRC,MAP2K1,MAP3K13,STK17B,EPHB6,CHEK2,P
AK2,LCK,YES1,LYN,PAK1,MAPK10,TXK,CSK,MAP4K1,CSNK1E,NEK3,CHEK1,CDK7,MAP3K2,SLK,BTK,MAP3K12,STK25,STK36,CSF1R,TIE1,HCK,TEK,FYN,AXL,WEE2,NUAK1,MAST1,MST1R,JAK3,NEK2,PRKD1,PAK6,RPS6KA1,STK26,IRAK1,NUAK2,A
BCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","Other protein kinase group","STE protein kinase group"
,"CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase group","TKL protein kinase group","CK1 protein kinase group","ABCC subfamily","ABCB subfamily","Tyrosine protein kinase Fak
 family","Tyrosine protein kinase Axl family","Tyrosine protein kinase InsR family","Other protein kinase PEK family","STE protein kinase STE20 family","Tyrosine protein kinase EGFR family","CMGC prot
ein kinase DYRK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Fer family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK fa
mily","Tyrosine protein kinase Ack family","TKL protein kinase MLK family","Other protein kinase NAK family","CMGC protein kinase CDK family","Other protein kinase NKF4 family","CAMK protein kinase DA
PK family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","CMGC protein kinase MAPK family","Other protein kinase WEE family","STE protein kinas
e STE7 family","AGC protein kinase YANK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","CAMK protein kinase PKD family","CAMK protein kinase unique family","Tyrosine
 protein kinase Abl family","CAMK protein kinase RAD53 family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Csk family","Other protein kinase NEK family","Other protein kinase ULK fam
ily","Tyrosine protein kinase Tie family","AGC protein kinase MAST family","Tyrosine protein kinase JakA family","TKL protein kinase IRAK family","Other protein kinase GCN2 subfamily","STE protein kin
ase MSN subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MELK subfamily","AGC protein kinase RSK subfamily","TKL protein kinase MLK subfamily","STE protein kinase SLK subfamily","C
MGC protein kinase TAIRE subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CK1 protein kinase CK1-g","STE protein kinase MEKK2","CMGC protein kinase JNK subfamily","STE
 protein kinase YSK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO subfamily","TKL protein kinase LZK subfamily","STE protein kinase PAKA subfamily","Other protein kinase Nek1"
,"CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase SrcA","Other protein kinase WEE1","CAMK protein kinase NuaK subfamily","STE protein kinase PAKB subf
amily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 ki
nases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","ABCC subfamily","ABCB subfa
mily","TK: Tyrosine kinase","Other protein kinases","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","RSK family","TKL: Tyrosine
 kinase-like","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Casein kinase 1 (CK1) family","STE11 family","Mitogen-activated protein kinases (MAP kinases)","STE7 famil
y","YANK family","CAMK1 family","Protein kinase D (PKD) family","CAMK-unique family","MAST family","Non-receptor tyrosine kinases (nRTKs)","Other-unique family","Receptor tyrosine kinases (RTKs)","PEK
 family","MSN subfamily","HIPK subfamily","MELK subfamily","RSK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","SLK subfamily","TAIRE subfamily","NKF4 family","KH
S subfamily","MST subfamily","JNK subfamily","WEE family","YSK subfamily","QIK subfamily","TAO subfamily","STE20 subfamily","CHK1 subfamily","PAKA subfamily","NIMA (never in mitosis gene a)- related k
inase (NEK) family","CDK7 subfamily","Unc-51-like kinase (ULK) family","NuaK subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Fak family","Type XI RTKs: TAM (TYRO3
-","AXL- and MER-TK) receptor family","Type II RTKs: Insulin receptor family","GCN2 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial g
rowth factor) receptor family","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","MLK subfamily","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor famil
y","Src family","Abl family","LZK subfamily","Type XIII RTKs: Ephrin receptor family","Tec family","Csk family","Type XII RTKs: TIE family of angiopoietin receptors","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,Hemostasis,"Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Immune System","Vesicle-mediated transport",Metabolism,"Cell Cycle","Programmed Cell Death",
"Gene expression (Transcription)","Circadian Clock","DNA Repair","Neuronal System","Infectious disease","Cell surface interactions at the vascular wall","Intracellular signaling by second messengers",
"Cellular responses to stress","Nervous system development","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor recept
ors and second messengers","Membrane Trafficking","Signaling by Hippo","Cytokine Signaling in Immune system","Metabolism of lipids","Cell Cycle Checkpoints",Apoptosis,"RNA Polymerase II Transcription"
,Mitotic,"DNA Double-Strand Break Repair","MAPK family signaling cascades","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Leishmania infection","PIP3 activa
tes AKT signaling","Response of EIF2AK4 (GCN2) to amino acid deficiency","Cellular Senescence","Axon guidance","GPCR downstream signalling","Signaling by VEGF","Signaling by SCF-KIT","Signaling by Ins
ulin receptor","Toll-like Receptor Cascades","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Signaling by Interleukins","Sphingolipid metabolism","G2/M Che
ckpoints","Apoptotic execution phase","Signaling by NTRKs","Generic Transcription Pathway","HIV Infection","Fc epsilon receptor (FCERI) signaling","Mitotic G2-G2/M phases","Homology Directed Repair","
MAPK1/MAPK3 signaling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by MST1","Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metaboli
sm of steroids","Parasite infection","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","Semaphorin interactions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway
","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Golgi Associated Vesicle Biogenesis","Interleukin-1 family signaling","Leishmania parasite gro
wth and survival","Sphingolipid de novo biosynthesis","G2/M DNA damage checkpoint","Apoptotic cleavage of cellular proteins","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Transcription
al regulation by RUNX1","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Host Interactions of HIV factors","FCERI mediated Ca+2 mobilization","G2/M Transition","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","HIV Life Cycle","Transcriptional Regulation by VENTX","RAF/MAP kinase cascade","Activation of NMDA receptors and postsynaptic events","APC/C-mediated
 degradation of cell cycle proteins","Signaling by ROBO receptors","Platelet degranulation","Bile acid and bile salt metabolism","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signali
ng","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","CRMPs in Sema3A signaling","IRS-mediated signalling","MyD88 cascade initia
ted on plasma membrane","Signaling downstream of RAS mutants","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Chk1/Chk2(Cds1) mediated inactivation of C
yclin B:Cdk1 complex","Signalling to ERK5","Interleukin-2 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","EPHB-mediated forward signaling","Regulati
on of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Centrosome maturation","HDR through Homologous Recombination (HRR)","Late Phase of HIV Life Cycle","Post NMDA rece
ptor activation events","Interleukin-15 signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of RAC1","Synthesis of bile acids and bile salts","FCGR3A-
mediated phagocytosis","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","PI3K Cascade","MAP kinase activation","FCGR3A-mediated IL10 synthesis","Sema4D mediat
ed inhibition of cell attachment and migration","Prolonged ERK activation events","Signalling to RAS","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Nef-mediates down m
odulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand 
Exchange","Transcription of the HIV genome","Long-term potentiation","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of bile aci
ds and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-med
iated activation","p38MAPK events","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand ex
change","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","activated TAK1 mediates p38 MAPK activation","CREB pho
sphorylation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","Formation of HIV-1 elongation comple
x containing HIV-1 Tat"}

> <broad_targets>
{EGFR,ERBB2,KDR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"ERATINIB (HKI272",Q-101402,Q101402,Q6995920,Neratinib,698387-09-6,698387096,HKI-272,HKI272,"Neratinib (HKI-272)","Neratinib (HKI272)",Nerlynx,"HKI 272",Neratinib(HKI-272),Neratinib(HKI272),UNII-JJH9
4R3PWB,UNIIJJH94R3PWB,PB-272,PB272,JJH94R3PWB,CHEMBL180022,"698387-09-6 (free base)","698387096 (free base)",WAY-179272,WAY179272,C30H29ClN6O3,"Neratinib (USAN:INN)",18404,S2150,neratinib}

> <pdid>
PD003298

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{9915743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17828

> <plate>
PLATE 005

> <well>
A12

> <supplier_cmpd_name>
Cyclizine dihydrochloride

> <ctcr_id>
5599

> <supplier_cmpd_id>
T3037

> <smiles>
CN1CCN(CC1)C(c2ccccc2)c3ccccc3

> <pd_targets>
{ADRA1B,HRH1,CYP2D6,RORC,CHRM5,HTR2A,HTR2C,ADRA2A,SLC6A3,HTR2B,DRD3,ADRA1D,CHRM3,CHRM2,CHRM4,CHRM1,SULT1E1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor",Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor","Electrochemical transporter",Transferase,"Small molecule rece
ptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor 
subfamily 1 group F","SLC06 neurotransmitter transporter family","Adrenergic receptor","Histamine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine
 receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers",Adrenoceptors,"Histamine receptors","CYP2 family: drug 
metabolising subset","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","Monoami
ne transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)",Disease,"Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Disorders of transmembrane transporters","GPC
R ligand binding","Phase I - Functionalization of compounds","Generic Transcription Pathway","SLC transporter disorders","Phase II - Conjugation of compounds","Class A/1 (Rhodopsin-like receptors)","C
ytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytosolic sulfonation of small molecules","Amine l
igand-binding receptors",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration",Adrenoceptors,"Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","Serotonin recepto
rs","Dopamine receptors"}

> <broad_targets>
{HRH1,SULT1E1}

> <broad_moa>
{"histamine receptor modulator"}

> <synonyms>
{CYCLIZINE,Marezine,1-Benzhydryl-4-methylpiperazine,1Benzhydryl4methylpiperazine,Nautazine,82-92-8,82928,Ciclizina,Neo-devomit,Neodevomit,1-(Diphenylmethyl)-4-methylpiperazine,1(Diphenylmethyl)4methyl
piperazine,Valoid,N-Benzhydryl-N'-methylpiperazine,NBenzhydrylN'methylpiperazine,N-Methyl-N'-benzhydrylpiperazine,NMethylN'benzhydrylpiperazine,Cyclizinum,"Cyclizinum (INN-Latin)","Cyclizinum (INNLati
n)",Cicliz,T4056,T3037,1500211,"Cyclizine hydrochloride","Cyclizine dihydrochloride"}

> <pdid>
PD002402

> <targets>
{}

> <classes>
{"H1 antihistamine"}

> <pubchem_cids>
{6726}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 N   0  0
  -11.7502    0.8404    0.0000 C   0  0
  -12.7578    1.9516    0.0000 C   0  0
  -12.0123    3.2533    0.0000 C   0  0
  -10.5440    2.9465    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.7508   -7.4791    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 N   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -3.9570   -5.3730    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17829

> <plate>
PLATE 005

> <well>
A13

> <supplier_cmpd_name>
BX912

> <ctcr_id>
11409

> <supplier_cmpd_id>
T1837

> <smiles>
Brc1cnc(Nc2cc(NC(=O)N3CCCC3)ccc2)nc1NCCc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CDK2,CHEK1,GSK3B,KDR,PDK1,PDPK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{BRD-K49669041-001-01-9,BRDK49669041001019,Q27075611,BX-912,BX912,702674-56-4,702674564,"BX 912",C20H23BrN8O,"CID 11754511",cc-391,cc391,MLS006011015,GTPL8007,SCHEMBL3869633,CHEMBL3916849,SCHEMBL15825
412,BDBM17052,CHEBI:91357,AOB2905,DTXSID30471901,EX-A945,EXA945,SYN1027,BCPP000309,HMS3244G1,T1837}

> <pdid>

> <targets>
{CDK2/CyclinE,Chk1,PDK1,PKA,VEGFR2?(KDR)}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint","GPCR/G Protein","PI3K/Akt/mTOR signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11754511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   14.0825   -5.2598    0.0000 H   0  3
   11.5825   -5.2598    0.0000 Cl  0  5
    9.0819   -9.7710    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0187    0.0000 O   0  0
    6.4833   -9.7656    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  2  0
 27 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17830

> <plate>
PLATE 005

> <well>
A14

> <supplier_cmpd_name>
Roxatidine Acetate hydrochloride

> <ctcr_id>
5802

> <supplier_cmpd_id>
T0157

> <smiles>
[H+].[Cl-].CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1

> <pd_targets>
{HRH2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{AKOS026749808,AKOS005067597,"roxatidine acetate hydrochloride",93793-83-0,93793830,"ROXATIDINE ACETATE HCl",Roxit,Gastralgin,Altat,"HOE 760",TZU-0460,TZU0460,"Roxatidine (Acetate Hydrochloride)",Hoe-
760,Hoe760,UNII-60426GOR1E,UNII60426GOR1E,2-Acetoxy-N-(3-(3-(1-piperi,2AcetoxyN(3(3(1piperi,T0157,S1880,SAM001246547,Prestw-428,"Roxatidine Acetate hydrochloride","Roxatidine Acetate HCl",CPD000469144
}

> <pdid>
PD009203

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{67108342,16640927,10949026,56704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17831

> <plate>
PLATE 005

> <well>
A15

> <supplier_cmpd_name>
AG 1406

> <ctcr_id>
12244

> <supplier_cmpd_id>
T4554

> <smiles>
CC(C)c1cc(cc(c1O)C(C)C)C=C(C#N)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{71308-34-4,71308344,"AG 1406","Propanedinitrile, ((4-hydroxy-3,5-bis(1-methylethyl)phenyl)methylene)-","Propanedinitrile, ((4hydroxy3,5bis(1methylethyl)phenyl)methylene)","2-((4-hydroxy-3,5-di(propan
-2-yl)phenyl)methylidene)propanedinitrile","2((4hydroxy3,5di(propan2yl)phenyl)methylidene)propanedinitrile",DTXSID00433157,BCP32621,AG1406,ZINC138515792,"AG 1406;AG-1406","AG 1406;AG1406",T4554}

> <pdid>
PD087522

> <targets>
{VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{9943022}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17832

> <plate>
PLATE 005

> <well>
A16

> <supplier_cmpd_name>
Levodropropizine

> <ctcr_id>
7863

> <supplier_cmpd_id>
T0217L

> <smiles>
OC[C@H](O)CN1CCN(CC1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antitussive}

> <synonyms>
{+)DROPROPIZIN,(+)-Dropropizine,(+)Dropropizine,"(R)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol","(R)3(4Phenylpiperazin1yl)propane1,2diol",99291-24-4,99291244,UNII-FS5K818KA7,UNIIFS5K818KA7,"(2R)-3-(4
-phenylpiperazin-1-yl)propane-1,2-diol","(2R)3(4phenylpiperazin1yl)propane1,2diol","Dropropizine S-form","Dropropizine Sform",FS5K818KA7,Levdropropizina,"Levdropropizina (Latin,Spanish)","BRN 3592398"
,S4131,Levodropropizine}

> <pdid>
PD001510

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{688451}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    8.6552    9.4120    0.0000 F   0  0
    8.3576    7.9418    0.0000 C   0  0
    6.9355    7.4648    0.0000 F   0  0
    7.2333    8.9348    0.0000 F   0  0
    9.4820    6.9477    0.0000 O   0  0
    9.1843    5.4767    0.0000 C   0  0
   10.3067    4.4816    0.0000 C   0  0
   10.0061    3.0121    0.0000 C   0  0
    8.5831    2.5375    0.0000 C   0  0
    8.2794    1.0677    0.0000 N   0  0
    6.8550    0.5950    0.0000 C   0  0
    5.7343    1.5920    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0
    7.5554   -1.9869    0.0000 S   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4607    3.5327    0.0000 C   0  0
    7.7613    5.0023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17833

> <plate>
PLATE 005

> <well>
A17

> <supplier_cmpd_name>
OSI 930

> <ctcr_id>
6873

> <supplier_cmpd_id>
T2624

> <smiles>
FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc3ccnc4ccccc34)cc1

> <pd_targets>
{KIT,CYP3A4,RAF1,KDR,LCK,CSF1R,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 3A","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Cy
tochrome P450 3A4","TKL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","RAF family","Non-recep
tor tyrosine kinases (nRTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","MAPK family signa
ling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Signaling by KIT in disease","Biosynthesis of specialized proresolving mediators (SPMs)"
,"MAPK1/MAPK3 signaling","Signaling by VEGF","HIV Infection","Generic Transcription Pathway","Drug resistance of KIT mutants","Biosynthesis of DHA-derived SPMs","RAF/MAP kinase cascade","VEGFA-VEGFR2 
Pathway","Host Interactions of HIV factors","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","Negative regulation 
of MAPK pathway","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization","Biosynthesis of maresin-li
ke SPMs","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{FLT1,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","VEGFR inhibitor"}

> <synonyms>
{SI93,G1PEG5Q9Y2,CHEMBL1614710,C22H16F3N3O2S,cc-339,cc339,MLS006010277,SCHEMBL633719,GTPL9383,CHEBI:91433,DTXSID60993606,HMS3295O11,HMS3654H03,AOB87749,BCP02118,EX-A2118,EXA2118,ZINC3962535,BDBM503568
77,NSC766887,NSC800811,s1220,AKOS026750567,BCP9001037,CCG-264867,CCG264867,CS,T2624,S1220,"OSI 930",OSI-930}

> <pdid>
PD003487

> <targets>
{"c-Kit | VEGFR-PDGFR",CSF-1R,VEGFR,c-Kit,Apoptosis,c-Fms}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9868037}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17834

> <plate>
PLATE 005

> <well>
A18

> <supplier_cmpd_name>
(E/Z)-Endoxifen

> <ctcr_id>
11279

> <supplier_cmpd_id>
T4281

> <smiles>
CC/C(C1=CC=CC=C1)=C(C2=CC=C(O)C=C2)/C3=CC=C(OCCNC)C=C3

> <pd_targets>
{CYP19A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{E/Z)ENDOXIFE,Endoxifen,112093-28-4,112093284,Z-Endoxifen,ZEndoxifen,4-Hydroxy-N-desmethyltamoxifen,4HydroxyNdesmethyltamoxifen,(Z)-Endoxifen,(Z)Endoxifen,N-Desmethyl-4-hydroxytamoxifen,NDesmethyl4hyd
roxytamoxifen,110025-28-0,110025280,"Endoxifen free base",UNII-46AF8680RC,UNII46AF8680RC,4OHNDtam,"Endoxifen Z-Isomer","Endoxifen ZIsomer",(E/Z)-Endoxifen,(E/Z)Endoxifen,4-Hydroxy-N-desmethyl-tamoxife
n,C,T4281,T2280,"Endoxifen Z-isomer"}

> <pdid>
PD016536

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10090750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9134    8.2421    0.0000 O   0  0
   -6.5120    8.2384    0.0000 N   0  0
   -6.5150    9.7392    0.0000 C   0  0
   -7.8140   10.4893    0.0000 C   0  0
   -7.8140   11.9893    0.0000 C   0  0
   -6.5150   12.7393    0.0000 C   0  0
   -6.5150   14.2393    0.0000 Cl  0  0
   -5.2160   11.9893    0.0000 C   0  0
   -5.2160   10.4893    0.0000 C   0  0
   -3.9162   12.7397    0.0000 C   0  0
   -3.9153   14.2397    0.0000 F   0  0
   -2.6174   11.9893    0.0000 F   0  0
   -2.6168   13.4891    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  2  0
 30  9  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17835

> <plate>
PLATE 005

> <well>
A19

> <supplier_cmpd_name>
Regorafenib

> <ctcr_id>
4826

> <supplier_cmpd_id>
T1792

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

> <pd_targets>
{PDGFRB,RET,GLRA1,TEK,RAF1,KDR,KIT,BRAF,FLT4,EPHX2,FLT1,FGFR1,FLT3,PDGFRA,DDR2,FRK,FGFR2,MAPK11,ABL1,NTRK1,EPHA2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel",Protease,"Protein Kinase","Glycine receptor","Serine protease","TK protein kinase group","TKL protein kinase group","Serine protease SC clan","C
MGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase VEGF
R family","Serine protease S33 family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Tyrosine prote
in kinase Abl family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Eph family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Ligand-gated ion channels",Hydrolases,"Kinases (EC 2.7.x.x)","Receptor kinases","Glycine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","p38 su
bfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","
Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System",Disease,Metabolism,"Extracellular matrix organization","Immune System","Intracellular signaling by second messengers","Nervous system d
evelopment","Transmission across Chemical Synapses","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second mes
sengers","Metabolism of lipids","Non-integrin membrane-ECM interactions","Innate Immune System","Infectious disease","PIP3 activates AKT signaling","Axon guidance","Neurotransmitter receptors and post
synaptic signal transmission","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by KIT in disease","Signaling by NTRKs","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by F
GFR in disease","Signaling by Insulin receptor","Toll-like Receptor Cascades","Leishmania infection","Signaling by PDGFR in disease","Negative regulation of the PI3K/AKT network","RET signaling","RAF/
MAP kinase cascade","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","Biosynthesis of DHA-derived SPMs","Signaling by FGFR1 in di
sease","Insulin receptor signalling cascade","PTEN Regulation","Signaling by FGFR2 in disease","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Drug resistance of PDGFR mutants","EPH-Ephrin
 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Negative regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","VEGF bin
ds to VEGFR leading to receptor dimerization","Biosynthesis of maresins","FGFR1 mutant receptor activation","IRS-mediated signalling","Regulation of PTEN stability and activity","FGFR2 mutant receptor
 activation","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","Negative feedback regulation of MAPK pathwa
y","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","PI3K Cascade","Activated point mutants of FGFR2","MAP kinase activation","FCGR3A-mediated phagocytosis","ARMS-medi
ated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,BRAF,DDR2,EPHA2,FGFR1,FGFR2,FLT1,FLT4,FRK,KDR,KIT,MAPK11,NTRK1,PDGFRA,PDGFRB,RAF1,RET,TEK}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EGORAFENIB (BAY 734506",Regorafenib,755037-03-7,755037037,"BAY 73-4506","BAY 734506",Stivarga,Regorafenibum,"Regorafenib (BAY 73-4506)","Regorafenib (BAY 734506)",BAY73-4506,BAY734506,BAY-73-4506,UN
II-24T2A1DOYB,UNII24T2A1DOYB,24T2A1DOYB,CHEMBL1946170,CHEBI:68647,"Stivarga (TN)","BAY73-4506 hydrochloride","BAY734506 hydrochloride",1255386-16-3,1255386163,Regor,T1792,763932,S1178,regorafenib,"BAY
 73-4506(Regorafenib)"}

> <pdid>
PD003518

> <targets>
{VEGFR-PDGFR,c-Kit,Raf,VEGFR,c-RET}

> <classes>
{"Protein Tyrosine Kinase","Kinase inhibitor"}

> <pubchem_cids>
{11167602}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -0.0031    7.5008    0.0000 O   0  0
   -1.3040    8.2494    0.0000 C   0  0
   -2.6017    7.4971    0.0000 O   0  0
   -1.3070    9.7502    0.0000 C   0  0
   -2.6072   10.4984    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
   -0.7338   -4.0650    0.0000 O   0  0
   -2.1972   -3.7322    0.0000 C   0  0
   -2.6400   -2.2990    0.0000 O   0  0
   -3.2179   -4.8325    0.0000 C   0  0
   -4.6805   -4.4998    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  7  1  1
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  6
 17 18  1  0
 18 19  1  0
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 22  1  6
 20 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17836

> <plate>
PLATE 005

> <well>
A20

> <supplier_cmpd_name>
17-Beta-Estradiol-3,17-Dipropionate

> <ctcr_id>
10988

> <supplier_cmpd_id>
T2231

> <smiles>
[C@H]12[C@H]3[C@@H](c4c(CC3)cc(cc4)OC(=O)CC)CC[C@@]1([C@H](CC2)OC(=O)CC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7 BETA ESTRADIOL",CHEBI:31560,"estradiol dipropionate",113-38-2,113382,"113 38 2",Diovocyclin,Diovocylin,Diprostron,Estroici,Estronex,Nacyclyl,"Follicyclin P",Ovocyclin-P,OvocyclinP,"Ovocyclin P",Pr
ogynon-DP,ProgynonDP,"Progynon DP","Dimenformon dipropionate","Ovocyclin dipropionate","Oestradiol dipropionate",Endofolli,T2231,"17-Beta-Estradiol-3,17-Dipropionate"}

> <pdid>
PD001131

> <targets>
{ER,Estrogen Receptor/ERR,Progesterone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{8225}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.1663  -10.5034    0.0000 C   0  0
    6.4691   -9.7600    0.0000 C   0  0
    7.7644  -10.5165    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
   10.3776   -7.5297    0.0000 F   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4767   -8.2600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 22  2  0
  7 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17837

> <plate>
PLATE 005

> <well>
A21

> <supplier_cmpd_name>
Linifanib

> <ctcr_id>
2503

> <supplier_cmpd_id>
T2514

> <smiles>
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

> <pd_targets>
{TEK,CSNK1G1,MAPK11,FLT1,PDGFRB,CDK19,CDK8,AKT1,FRK,NTRK2,CAMK2B,CDK11B,MUSK,DDR1,SRMS,EPHA6,AURKA,EPHA3,STK10,EPHB6,EPHB2,LATS2,MYLK2,ABL1,STK26,STK33,PLK4,EPHB3,KDR,FLT3,KIT,FLT4,RET,PDGFRA,BLK,MST1
R,TAOK1,HIPK4,MAP2K5,MKNK2,RPS6KA5,RIPK1,GAK,DDR2,CSF1R,EPHB4,MAPK9,MAPK14,MAPK15,FER,PRKG1,RPS6KA4,MAP4K3,MET,CSNK1D,STK3,PRKACA,TIE1,NTRK3,NTRK1,EGFR,CLK1,SRC,SGK3,AURKC,CAMK1,CDK13,LIMK2,HIPK3,LATS
1,STK32B,FGFR1,FGFR2,FGFR3,FGFR4,CDK1,SLK,TNIK,CDK11A,MARK2,LTK,CDK16,AURKB,MAP4K5,MERTK,MINK1,BMPR2,AXL,CDK9,MYO3B,ALK,CDC42BPG,CYP19A1,MKNK1,MAPK10,EPHA2,EPHA5,EPHA7,MAP4K1,STK4,INSR,IRAK4,PLK3,STK3
2A,CSNK2A1,RPS6KB1,TAOK3,LYN,CAMK2D,INSRR,MAPK13,MAP4K2,CDK7,CLK4,EPHB1,BRSK1,SRPK1,MAP3K19,ROCK2,PBK,DYRK3,CSNK1G2,CAMK2G,MAP2K2,PTK2,MAP3K20,SMO,BMPR1B,IRAK1,ROCK1,HIPK2,MELK,MAPK12,FES,P2RY14}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 
19","Smoothened receptor (frizzled family GPCR)","Small molecule receptor (family A GPCR)","TK protein kinase group","CK1 protein kinase group","CMGC protein kinase group","AGC protein kinase group","
CAMK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","Tyrosine protein 
kinase Tie family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","AGC
 protein kinase AKT family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Musk family","Tyrosine protein kinase 
DDR family","Tyrosine protein kinase Eph family","Other protein kinase AUR family","STE protein kinase STE20 family","AGC protein kinase NDR family","CAMK protein kinase MLCK family","Tyrosine protein
 kinase Abl family","CAMK protein kinase unique family","Other protein kinase PLK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","S
TE protein kinase STE7 family","CAMK protein kinase MAPKAPK family","AGC protein kinase RSK family","TKL protein kinase RIPK family","Other protein kinase NAK family","Tyrosine protein kinase Fer fami
ly","AGC protein kinase PKG family","AGC protein kinase PKA family","Tyrosine protein kinase EGFR family","CMGC protein kinase CLK family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 fa
mily","TKL protein kinase LISK family","AGC protein kinase YANK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","TKL protein kin
ase STKR family","AGC protein kinase DMPK family","Cytochrome P450 19A1","Tyrosine protein kinase InsR family","TKL protein kinase IRAK family","Other protein kinase CK2 family","CMGC protein kinase S
RPK family","STE protein kinase STE11 family","Other protein kinase TOPK family","Tyrosine protein kinase Fak family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase p38 subfami
ly","CMGC protein kinase CDK8 subfamily","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase SLK subfamily","STE protein kinase YSK subfamily","STE protein kinase
 TAO subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase JNK subfamily","STE protein kinase KHS subfamily","STE 
protein kinase MST subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase TAIR
E subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase GEK sub
family","AGC protein kinase p70 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL prot
ein kinase MLK subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 
families","Class Frizzled GPCRs","P2Y receptors","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Akt (Pro
tein kinase B","PKB) family","CAMK2 family","Other protein kinases","STE20 family","NDR family","Myosin Light Chain Kinase (MLCK) family","CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphoryl
ation regulated kinase (DYRK) family","STE7 family","MAPK-Activated Protein Kinase (MAPKAPK) family","RSK family","TKL: Tyrosine kinase-like","Protein kinase G (PKG) family","Protein kinase A (PKA) fa
mily","CLK family","SGK family","CAMK1 family","YANK family","CAMK-like (CAMKL) family","DMPK family","SRPK family","Receptor tyrosine kinases (RTKs)","p38 subfamily","CDK8 subfamily","Non-receptor ty
rosine kinases (nRTKs)","PITSLRE subfamily","Aurora kinase (Aur) family","SLK subfamily","YSK subfamily","Polo-like kinase (PLK) family","TAO subfamily","HIPK subfamily","MKN subfamily","MSK subfamily
","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","JNK subfamily","Erk7 subfamily","KHS subfamily","MST subfamily","CRK7 subfamily","LIM domain kinase (LISK) 
family","CDK1 subfamily","MSN subfamily","MARK subfamily","TAIRE subfamily","Receptor serine/threonine kinase (RSTK) family","CDK9 subfamily","NinaC subfamily","GEK subfamily","Interleukin-1 receptor-
associated kinase (IRAK) family","Casein kinase 2 (CK2) family","p70 subfamily","CDK7 subfamily","BRSK subfamily","STE20 subfamily","Rho kinase","TOPK family","Dyrk2 subfamily","Mixed Lineage Kinase (
MLK) family","MELK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","Abl family","
Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fer family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type V RTKs: 
FGF (fibroblast growth factor) receptor family","Fak family","MLK subfamily","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Developmental Biology","Programmed Cell 
Death","Vesicle-mediated transport",Hemostasis,"Transport of small molecules","Cellular responses to external stimuli","Organelle biogenesis and maintenance","MAPK family signaling cascades","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second mess
engers","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"ECM proteoglycans","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Ner
vous system development","Signaling by Hippo","Infectious disease",Apoptosis,"Membrane Trafficking","Platelet homeostasis","Signaling by GPCR","Ion channel transport","Cellular responses to stress","C
ell surface interactions at the vascular wall","Signaling by TGFB family members","Biological oxidations","MTOR signalling","Cilium Assembly","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Sig
naling by VEGF","PIP3 activates AKT signaling","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Signaling by NTRKs","Neurotransmitter rece
ptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by PTK6","Axon guidance","Neutrophil degranulation","Leishmania infection","Apoptotic execution phase","Signaling by Ins
ulin receptor","Signaling by KIT in disease","Signaling by PDGFR in disease","Signaling by MST1","M Phase","trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","Nitric oxide stimulates guanyla
te cyclase","GPCR downstream signalling","Stimuli-sensing channels","Regulation of mitotic cell cycle","Cellular Senescence","Signaling by BMP","HIV Infection","Phase I - Functionalization of compound
s","Signaling by FGFR","Signaling by FGFR in disease","mTORC1-mediated signalling","Sphingolipid metabolism","Cargo trafficking to the periciliary membrane","GPCR ligand binding","RAF/MAP kinase casca
de","Toll Like Receptor 5 (TLR5) Cascade","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutant
s in Cancer","Transcriptional Regulation by TP53","PTEN Regulation","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","G2/M Transition","PTK6 Down-Regulation","EPH-Eph
rin signaling","Parasite infection","Apoptotic cleavage of cellular proteins","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","Drug resistance of KIT mutants","RET signaling","Drug resist
ance of PDGFR mutants","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by
 VENTX","cGMP effects","L1CAM interactions","Semaphorin interactions","Signaling by NTRK3 (TRKC)","G alpha (q) signalling events","APC/C-mediated degradation of cell cycle proteins","Oxidative Stress 
Induced Senescence","HIV Life Cycle","Cytochrome P450 - arranged by substrate type","Signaling by FGFR4","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","Leishmania parasite grow
th and survival","Sphingolipid de novo biosynthesis","Signaling by FGFR3 in disease","BBSome-mediated cargo-targeting to cilium","Class A/1 (Rhodopsin-like receptors)","MyD88 cascade initiated on plas
ma membrane","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activ
ity","Regulation of PTEN stability and activity","Activation of TRKA receptors","Post NMDA receptor activation events","Centrosome maturation","EPHA-mediated growth cone collapse","EPHB-mediated forwa
rd signaling","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcripti
on of genes involved in BCR signaling","Mitotic Anaphase","Signalling to ERK5","MyD88-independent TLR4 cascade","Recycling pathway of L1","Sema4D in semaphorin signaling","Activated NTRK3 signals thro
ugh PI3K","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","TP53 Regulates Transcription of DNA Repair Genes","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitoti
c proteins","Late Phase of HIV Life Cycle","Endogenous sterols","Negative regulation of FGFR4 signaling","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Anti-inflammatory re
sponse favouring Leishmania parasite infection","Signaling by FGFR3 point mutants in cancer","CRMPs in Sema3A signaling","Nucleotide-like (purinergic) receptors","MAP kinase activation","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Recruitment of mitotic centrosome proteins and c
omplexes","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","S
eparation of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D mediated inhibition of cell attachment and migration","Prolonged ERK activation events","EGFR Transactivation by Gastrin"
,"Signalling to RAS","Activation of RAC1 downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV
 genome","Spry regulation of FGF signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","FCGR3A-mediated IL10 synthesis","FGFR3 mutant recep
tor activation","P2Y receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitoti
c centrosomes","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle chec
kpoint","HIV Transcription Elongation","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transc
ription factors","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1
 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT869(LINIFANIB,Linifanib,796967-16-3,796967163,ABT-869,ABT869,"Linifanib (ABT-869)","Linifanib (ABT869)",1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea,1(4(3amino1Hindazol4yl)
phenyl)3(2fluoro5methylphenyl)urea,AL-39324,AL39324,"ABT 869",N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea,N(4(3amino1Hindazol4yl)phenyl)N'(2fluoro5methylphenyl)urea,UNII-CO9
3X137CW,UNIICO93X137CW,R,T2514,S1003,linifanib,ABT-869(Linifanib)}

> <pdid>
PD003290

> <targets>
{FLT-3,PDGFR,VEGFR,FLT3,Apoptosis,Autophagy,c-Fms,c-Kit}

> <classes>
{Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11485656}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.8011    1.4852    0.0000 O   0  0
    1.2984   -0.7513    0.0000 C   0  0
   -0.0026   -1.4980    0.0000 C   0  0
   -1.2998   -0.7448    0.0000 C   0  0
   -1.2961    0.7552    0.0000 C   0  0
    0.0048    1.5020    0.0000 C   0  0
    1.3020    0.7488    0.0000 C   0  0
   -2.5924    1.5115    0.0000 O   0  0
   -2.5866    3.0123    0.0000 C   0  0
   -3.8829    3.7686    0.0000 C   0  0
   -3.8771    5.2694    0.0000 N   0  0
   -5.1727    6.0253    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
   12.8893   -0.0017    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17838

> <plate>
PLATE 005

> <well>
A22

> <supplier_cmpd_name>
Endoxifen E-isomer hydrochloride

> <ctcr_id>
12245

> <supplier_cmpd_id>
T3645

> <smiles>
CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCNC)/c1ccccc1.Cl

> <pd_targets>
{CYP19A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{19719461,1197194-61-8,1197194618,"Endoxifen E-isomer HCl","Endoxifen Eisomer HCl","Endoxifen E-isomer hydrochloride","Endoxifen Eisomer hydrochloride","1197194-61-8 (HCl)","1197194618 (HCl)","Endoxif
en (E-isomer)","Endoxifen (Eisomer)","E-Endoxifen hydrochloride","EEndoxifen hydrochloride",AOB5063,"Endoxifen (E-isomer hydrochloride)","Endoxifen (Eisomer hydrochloride)",1032008-74-4,1032008744,BCP
18472,EX-A1161,EXA1161,A16343,T3645}

> <pdid>
PD016536

> <targets>
{ERR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{91885447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
   -2.5925   -6.0081    0.0000 N   0  0
   -2.5879   -7.5089    0.0000 C   0  0
   -3.8832   -8.2655    0.0000 C   0  0
   -3.8756   -9.7655    0.0000 C   0  0
   -2.5728  -10.5090    0.0000 C   0  0
   -1.2775   -9.7524    0.0000 C   0  0
   -1.2851   -8.2524    0.0000 C   0  0
    0.0275  -10.4936    0.0000 C   0  0
    1.3224   -9.7348    0.0000 S   0  0
    2.6267  -10.4755    0.0000 O   0  0
    1.3122   -8.2348    0.0000 O   0  0
    2.6162   -8.9758    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17839

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
LDC000067

> <ctcr_id>
11627

> <supplier_cmpd_id>
T6563

> <smiles>
COc1ccccc1c1cc(ncn1)Nc1cccc(c1)CS(=O)(=O)N

> <pd_targets>
{CDK5,CDK5R1,CCNT1,CDK9,CCND1,CDK4,CCNB1,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LDC000067,1073485-20-7,1073485207,(3-((6-(2-methoxyphenyl)pyrimidin-4-yl)amino)phenyl)methanesulfonamide,(3((6(2methoxyphenyl)pyrimidin4yl)amino)phenyl)methanesulfonamide,LDC067,CHEMBL3263773,(3-(6-(
2-Methoxyphenyl)pyrimidin-4-ylamino)phenyl)methanesulfonamide,(3(6(2Methoxyphenyl)pyrimidin4ylamino)phenyl)methanesulfonamide,3-((6-(2-Methoxyphenyl)-4-pyrimidinyl)amino)benzenemethanesul,3((6(2Methox
yphenyl)4pyrimidinyl)amino)benzenemethanesul,T6563}

> <pdid>
PD010305

> <targets>
{CDK,CDK1,CDK2,CDK4,CDK6,CDK9}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{25104564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.8001  -11.0647    0.0000 C   0  0
    3.9209   -9.8493    0.0000 C   0  0
    2.4288  -10.0030    0.0000 C   0  0
    1.5496   -8.7877    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    3.6547   -7.2649    0.0000 C   0  0
    4.5339   -8.4803    0.0000 C   0  0
    1.2830   -6.2026    0.0000 S   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    0.4032   -4.9877    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17840

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Gliclazide

> <ctcr_id>
2342

> <supplier_cmpd_id>
T1527

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CC3CCCC3C2

> <pd_targets>
{ALDH1A1,FFP,ALD,LMNA,ABCC8,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein",Oxidoreductase,Transferase,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Disorders of transmembrane transporters","RNA Polymerase II Transcription","Phase I - Functionalizat
ion of compounds","M Phase","ABC transporter disorders","Generic Transcription Pathway","Ethanol oxidation","Mitotic Metaphase and Anaphase","Defective ABCC8 can cause hypo- and hyper-glycemias","Tran
scriptional regulation by the AP-2 (TFAP2) family of transcription factors","Mitotic Anaphase","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue"}

> <synonyms>
{RESTW55,gliclazide,21187-98-4,21187984,Glimicron,1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea,1(3Azabicyclo(3.3.0)oct3yl)3(ptolylsulfonyl)urea,CHEBI:31654,1-(Hexahydrocyclopenta(c)pyrrol-2
(1H)-yl)-3-(p-tolylsulfonyl)urea,1(Hexahydrocyclopenta(c)pyrrol2(1H)yl)3(ptolylsulfonyl)urea,"Gliclazidum (INN-Latin)","Gliclazidum (INNLatin)","Gliclazida (INN-Spanish)","Gliclazida (INNSpanish)",MFC
D00409893,Gliclazida,S,T1527,1504145,Prestw-558,Gliclazide,GLICLAZIDE}

> <pdid>
PD001261

> <targets>
{Potassium Channel}

> <classes>
{adhesion inhibitor,antidiabetic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3475}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -2.1080   -7.6698    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 N   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  7  2  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17841

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
MK-8776

> <ctcr_id>
3051

> <supplier_cmpd_id>
T2517

> <smiles>
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)C4CCCNC4

> <pd_targets>
{CHEK1,CDK2,CCNA1,CCNA2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","CAMK protein kinase CAMK1 family","CMGC protein kinase CDK family","CAMK protein kinase CHK1 subfamily","CMGC p
rotein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","
CHK1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Homology Directed Repair","Generic Transcription Pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand E
xchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK2,CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{MK-8776,MK8776,"MK-8776 Racemate","MK8776 Racemate","MK-8776 S-isomer","MK8776 Sisomer","SCH900776 (Racemate)",CHEMBL1643208,891495-88-8,891495888,"SCH900776 S-isomer","SCH900776 Sisomer",GTPL7943,SC
HEMBL10380123,CHEBI:131165,HMS3656J19,BCP02883,BDBM50334854,NSC764659,AKOS026750519,"MK 8776",NSC-764659,NCGC003878,S2735,"MK-8776 (SCH 900776)","SCH 900776"}

> <pdid>
PD010691

> <targets>
{Chk,CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16224745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.2637    1.8997    0.0000 C   0  0
    1.7485    3.3085    0.0000 C   0  0
    2.7108    4.4591    0.0000 C   0  0
    4.1885    4.2009    0.0000 C   0  0
    4.7037    2.7922    0.0000 C   0  0
    3.7414    1.6416    0.0000 C   0  0
    3.7469    0.1408    0.0000 N   0  3
    2.4504   -0.6136    0.0000 O   0  5
    5.0483   -0.6052    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20  5  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  CHG  2  13   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17842

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
Nifedipine

> <ctcr_id>
549

> <supplier_cmpd_id>
T1146

> <smiles>
COC(/O)=C1/C(c2ccccc2[N+]([O-])=O)C(=C(C)N=C1C)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{nifedipine,21829-25-4,21829254,Adalat,Procardia,"Procardia XL","Adalat CC",Cordipin,Corinfar,Fenihidine,Citilat,Oxcord,Fenihidin,Bay-a-1040,Baya1040,Adalate,Nifediac,"Afeditab CR",Coracten,Hexadilat,
Introcar,Kordafen,Nifedical,Tibricol,Adapine,Anifed,Pidilat,S,SAM001246963,CPD000058291}

> <pdid>
PD003075

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4485}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
    0.8416    6.7626    0.0000 Cl  0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    7.4531    1.7338    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 16  1  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17843

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
XL413 hydrochloride

> <ctcr_id>
11942

> <supplier_cmpd_id>
T6735

> <smiles>
c1([nH]c2c(c(=O)n1)oc1c2cc(cc1)Cl)[C@H]1NCCC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1169562-71-3,1169562713,"BMS-863233 hydrochloride","BMS863233 hydrochloride","XL413 (hydrochloride)","XL413 hydrochloride",UNII-JG305JRH1Z,UNIIJG305JRH1Z,BMS-863233,BMS863233,"XL 413 hydrochloride","
Xl413 HCl",JG305JRH1Z,"BMS-863233 HCl salt","BMS863233 HCl salt","BMS-863233 HCl","BMS863233 HCl","1169562-71-3 (HCl)","1169562713 (HCl)","BMS-863233 (X","BMS863233 (X",T3352,T6735,XL413}

> <pdid>
PD056556

> <targets>
{CK2,Cdc7,Pim1}

> <classes>
{Chromatin/Epigenetic,Metabolism,"Cell Cycle/Checkpoint","JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{135564631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 N   0  0
   -5.3273    7.4917    0.0000 C   0  0
   -6.7945    7.8036    0.0000 C   0  0
   -7.5445    6.5046    0.0000 N   0  0
   -6.5408    5.3898    0.0000 C   0  0
   -5.1943    3.0089    0.0000 C   0  0
   -5.1950    1.5088    0.0000 C   0  0
   -6.4943    0.7593    0.0000 C   0  0
   -7.7931    1.5098    0.0000 C   0  0
   -9.0924    0.7603    0.0000 Cl  0  0
   -7.7925    3.0098    0.0000 C   0  0
   -6.4932    3.7593    0.0000 C   0  0
   -6.4929    4.7593    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17844

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Miconazole

> <ctcr_id>
4824

> <supplier_cmpd_id>
T0344

> <smiles>
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <pd_targets>
{MDH1,HIF1A,RECA,RECQL,CYP19A1,MAPT,CYP3A4,CYP2D6,CNR1,HTR1B,CYP51,PGR,CYP2J2,IDO1,ABCB1,AMPC,CYP1A2,AR,BCHE,CYP17A1,CYP2C19,CYP2C9,RORC,CYP121,HPL,ACHE,CYP8B1,LMNA,DNAB,KMT2A,MEN1,MAPK1,FFP,NPSR1,HTT
,USP2,TP53,GAA,GRM6,PTGS2,ABCB1B,ADORA1,ADORA3,ADRA2B,AGTR2,DRD2,MC3R,MC5R,OPRK1,FYN,SLC6A4,ABCB1A,CYP51A1,ADRA1D,DRD4,SLC6A3,CHRM1,HTR2A,ORAI1,CHRM4,HTR2B,ADRA2A,ADRB1,HRH2,CHRM2,CHRM3,OPRD1,EGFR,HTR
1A,HTR6,TBXAS1,IDO2,SLC6A2,MC4R,TACR2,ADRB3,OPRM1,DRD3,TACR1,CACNA1C,ADORA2A,ERBB2,HTR2C,TRPM2,TRPV5,ERG11,NOS3,NOS2,NR1I2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,KCNA1,KCNA10,KCNA2
,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8
,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,KCNJ12,KCNJ14,KCNJ2,KCNJ4,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome 
P450","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Hydrolase,Reader,Kinase,Transferase,Protease,"Family C G protein-coupled receptor","Electrochemical transpor
ter","Other ion channel","Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family
 51","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 1","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Peptide r
eceptor (family A GPCR)","Cysteine protease","Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","Miscellaneous ion channel","Cytochrome P450 family 5","Voltage-gated calciu
m channel","Transient receptor potential channel","Cytochrome P450 family 19A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Lipid-like ligand receptor (family A GPCR)","Monoamine receptor"
,"Cytochrome P450 family 51A","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 1A","Cytochrome P450 family 17A","Cytochrome P450 family 2C","Nuclear hormone rece
ptor subfamily 1 group F","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Neurotransmitter receptor (family C GPCR)","Nucleotide-like receptor (family
 A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Ca2+ release-activated Ca2+ channel family","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group I",
"Cytochrome P450 19A1","Cytochrome P450 3A4","Cytochrome P450 2D6","Cannabinoid receptor","Serotonin receptor","Cytochrome P450 51A1","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrom
e P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 17A1","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pr
otein kinase MAPK family","Neuropeptide receptor","Cysteine protease C19 family","Metabotropic glutamate receptor","Adenosine receptor","Adrenergic receptor","Angiotensin receptor","Dopamine receptor"
,"Melanocortin receptor","Opioid receptor","Tyrosine protein kinase Src family","Acetylcholine receptor","Histamine receptor","Tyrosine protein kinase EGFR family","Cytochrome P450 5A1","Neurokinin re
ceptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","Nuclear hormone receptors","Acetylcho
line turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinases","3.2.1.- Glycosidases","Eicosanoid turnover","Catalytic receptors","SLC superfamily of solute carriers","Other ion channels","Voltage
-gated ion channels","L-Arginine turnover",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset","Cannabinoid receptors","5-Hydroxytryptamine receptors","A
BCB subfamily","CYP1 family","Steroid hormone receptors","1F. Retinoic acid-related orphans",CYP5,"CYP7 and CYP8 families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CA
: Cysteine (C) Peptidases","Metabotropic glutamate receptors",Cyclooxygenase,"Adenosine receptors",Adrenoceptors,"Angiotensin receptors","Dopamine receptors","Melanocortin receptors","Opioid receptors
","Receptor kinases","SLC6 neurotransmitter transporter family",CYP39,"CYP46 and CYP51 families","Acetylcholine receptors (muscarinic)","Store-operated ion channels","Histamine receptors","Tachykinin 
receptors","Voltage-gated calcium channels","Transient Receptor Potential channels","Nitric oxide synthases","1I. Vitamin D receptor-like receptors","3C. 3-Ketosteroid receptors","Mitogen-activated pr
otein kinases (MAP kinases)","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Monoamine transporter subfamily","Orai channels","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Recepto
r tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Neuronal System","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Immune System",Disease,Hemostasis,"Developmental Biology","
Transport of small molecules","Metabolism of proteins","Metabolism of carbohydrates","Cellular responses to stress","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipid
s","Signaling by GPCR","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Infectious disease","Cell Cycle
 Checkpoints","Diseases of metabolism","Disorders of transmembrane transporters","Platelet homeostasis","Nervous system development","Ion channel transport","Signaling by Receptor Tyrosine Kinases","P
ost-translational protein modification","Glucose metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission"
,"Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","GPCR ligand binding","Tryptophan catabolism","Abacavir transmembrane transport","Generic Transcription Pathwa
y","Phospholipid metabolism","Metabolism of steroids","M Phase","Toll-like Receptor Cascades","Leishmania infection","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","HIV Infection"
,"Neurotransmitter clearance","SLC transporter disorders","Platelet calcium homeostasis","Axon guidance","Stimuli-sensing channels","Signaling by VEGF","Infection with Mycobacterium tuberculosis",SUMO
ylation,Gluconeogenesis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events"
,"Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Glycerophospholipid biosynthesis","Metabolism of stero
id hormones","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2
","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Host Interactions of HIV factors","Serotonin clearance
 from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Elevation of cytosolic Ca2+ levels","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic in
tolerance (OI)","NCAM signaling for neurite out-growth","Semaphorin interactions","TRP channels","VEGFA-VEGFR2 Pathway","Response of Mtb to phagocytosis","SUMO E3 ligases SUMOylate target proteins","E
ndogenous sterols","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Fatty acids","RUNX2 regulates bone development","Synthesis of PC","An
drogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infe
ction","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","p53-Dependent G1 DNA Damage Response","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Nucleo
tide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB sig
nalling pathway via PKC and MAPK",Eicosanoids,"Opioid Signalling","NCAM1 interactions","Sema4D in semaphorin signaling","VEGFR2 mediated vascular permeability","Suppression of phagosomal maturation","
SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Serotonin receptors","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2","RUNX2 regulates osteoblast differentiation","Sterols are 12-hydroxylated by CYP8B1","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflamm
atory cytokines production","Regulation of TP53 Expression and Degradation","Stabilization of p53","Adenosine P1 receptors",Adrenoceptors,"Dopamine receptors","Nef and signal transduction","Muscarinic
 acetylcholine receptors","EGFR Transactivation by Gastrin","Tachykinin receptors bind tachykinins","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Inhibition of nitri
c oxide production","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Autodegradation of the E3 ubiquitin ligas
e COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TRPM2,TRPV5}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW6,miconazole,22916-47-8,22916478,Monistat,"Monistat IV","Daktarin IV",Miconazol,Miconazolo,Miconazolum,Minostate,Monistat-Derm,MonistatDerm,"MJR 1762","Miconazolum (INN-Latin)","Miconazolum (INN
Latin)",Vusion,Florid(nitrate),1-(2-((2,1(2((2,4-Dichlorobenzyl)oxy)-2-(2,4Dichlorobenzyl)oxy)2(2,4-dichlorophenyl)ethyl)-1H-imida,4dichlorophenyl)ethyl)1Himida,T0344,Prestw-67,Miconazole}

> <pdid>
PD009802

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4189}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   10.2954    2.2466    0.0000 N   0  0
   10.2980    0.7466    0.0000 C   0  0
    8.9994   -0.0057    0.0000 S   0  0
    7.6981    0.7421    0.0000 C   0  0
    7.6981    2.2421    0.0000 C   0  0
    6.3990    2.9921    0.0000 C   0  0
    5.1000    2.2421    0.0000 C   0  0
    5.1000    0.7421    0.0000 C   0  0
    6.3990   -0.0079    0.0000 C   0  0
    6.3990   -1.5079    0.0000 N   0  0
   11.5993   -0.0011    0.0000 C   0  0
   11.6020   -1.5020    0.0000 C   0  0
   11.6046   -3.0020    0.0000 N   0  0
   12.8980    0.7511    0.0000 C   0  0
   12.8954    2.2520    0.0000 C   0  0
   12.8928    3.7520    0.0000 N   0  0
   14.1993    0.0034    0.0000 C   0  0
   14.2019   -1.4966    0.0000 N   0  0
   15.4980    0.7557    0.0000 S   0  0
   16.7993    0.0079    0.0000 C   0  0
   16.7994   -1.4921    0.0000 C   0  0
   18.0985   -2.2421    0.0000 C   0  0
   19.3975   -1.4921    0.0000 C   0  0
   19.3974    0.0079    0.0000 C   0  0
   18.0984    0.7579    0.0000 C   0  0
   18.0984    2.2579    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  5 14  2  3
 14 15  1  0
 15 16  3  0
 14 17  1  0
 17 18  1  0
 18 19  3  0
 17 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17845

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
U0126-EtOH

> <ctcr_id>
6954

> <supplier_cmpd_id>
T6223

> <smiles>
CCO.NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0126ETO,1173097-76-1,1173097761,"U0126 Ethanol",HMS3654G21,BCP05458,AK548481,T6223,S1102,U0126-EtOH}

> <pdid>
PD014850

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{91997702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -4.2373   -9.9695    0.0000 Cl  0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -5.1647   -7.1160    0.0000 S   0  0
   -5.6275   -5.6892    0.0000 N   0  0
   -6.1693   -8.2300    0.0000 O   0  0
   -6.6317   -6.8032    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17846

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
Indapamide

> <ctcr_id>
3898

> <supplier_cmpd_id>
T1498

> <smiles>
CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O

> <pd_targets>
{CA2,CA3,CA4,CA5A,CA5B,CA9,CA13,CA1,CA7,CA12,ALDH1A1,CA6,CA14,GAA,ALOX15,SLC12A3}

> <pathway_gtopdb>
{Enzyme,Transporter,Lyase,Oxidoreductase,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC12 family of cation-coupled chloride transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"Carbonic anhydrases","3.2.1.- Glycosidases","Eicosanoid turnover","SLC superfamily of solute carriers",Lipoxygenases,"SLC12 family of cation-coupled chloride transporters"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli","Immune System",Disease,"O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Cellular respons
es to stress","Cytokine Signaling in Immune system","Biological oxidations","Diseases of metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Erythrocytes take up carbon dioxi
de and release oxygen","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresol
ving mediators (SPMs)","SLC transporter disorders","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Ethanol oxidation","Glycogen storage diseases","Biosyn
thesis of DPA-derived SPMs","Defective SLC12A3 causes Gitelman syndrome (GS)","Interleukin-12 signaling","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Gene and protein expres
sion by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CA2,HTR3A,KCNQ1}

> <broad_moa>
{"thiazide diuretic"}

> <synonyms>
{680765,indapamide,26807-65-8,26807658,Noranat,Lozol,Tertensif,Veroxil,Indaflex,Arifon,Fludex,Indamol,Natrilix,Pressurai,Bajaten,Ipamix,Tandix,Indapamida,Damide,Indapamidum,"Indapamidum (INN-Latin)","
Indapamidum (INNLatin)","Indapamida (INN-Spanish)","Indapamida (INNSpanish)",SE-1520,SE1520,1-(4-Chloro-3-sulfamoylbenz,1(4Chloro3sulfamoylbenz,T1498,SAM002564214,1500349,Prestw-220,Indapamide,CPD0000
58829,INDAPAMIDE}

> <pdid>
PD002293

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{3702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8036   -3.1167    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -7.7890   -1.5185    0.0000 N   0  0
   -9.0920   -0.7751    0.0000 C   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 N   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 11 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17847

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Ribociclib

> <ctcr_id>
7904

> <supplier_cmpd_id>
T6199

> <smiles>
CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5

> <pd_targets>
{CCNA2,CDK2,CDK4,CDK6,CCNT1,CDK9,CCND3,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK4 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G1 Phase","Transcriptional Regulation 
by TP53","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Ribociclib,1211441-98-3,1211441983,LEE011,LEE-011,"Ribociclib (LEE011)",Kisqali,"LEE 011",UNII-TK8ERE8P56,UNIITK8ERE8P56,TK8ERE8P56,LEE011A,"Ribociclib Free Base","1211441-98-3 (free base)","12114419
83 (free base)",1328934-40-2,1328934402,Ribociclib(LEE011),"Ribociclib (USAN:INN)",Ribociclib-(d6),Ribociclib(d6),Tube013,T6199,778909,S7440}

> <pdid>
PD010313

> <targets>
{CDK}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{44631912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    2.2638   -1.8997    0.0000 C   0  0
    3.7416   -1.6386    0.0000 C   0  0
    4.7069   -2.7868    0.0000 O   0  0
    4.0830   -0.6987    0.0000 N   0  0
    1.7513   -3.3103    0.0000 C   0  0
    2.7163   -4.4588    0.0000 C   0  0
    2.2041   -5.8687    0.0000 C   0  0
    0.7271   -6.1301    0.0000 C   0  0
   -0.2378   -4.9816    0.0000 C   0  0
    0.2743   -3.5717    0.0000 C   0  0
    2.7768   -0.4894    0.0000 C   0  0
    4.2540   -0.2287    0.0000 C   0  0
    4.7668    1.1810    0.0000 C   0  0
    3.8024    2.3299    0.0000 C   0  0
    2.3253    2.0692    0.0000 C   0  0
    1.8124    0.6595    0.0000 C   0  0
    4.3152    3.7395    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17848

> <plate>
PLATE 005

> <well>
B12

> <supplier_cmpd_name>
Senicapoc

> <ctcr_id>
12246

> <supplier_cmpd_id>
T3528

> <smiles>
c1(ccc(cc1)F)C(C(=O)N)(c1ccccc1)c1ccc(cc1)F

> <pd_targets>
{KCNN4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
{KCNN4}

> <broad_moa>
{"intermediate conductance potassium channel blocker"}

> <synonyms>
{Senicapoc,289656-45-7,289656457,"2,2-bis(4-fluorophenyl)-2-phenylacetamide","2,2bis(4fluorophenyl)2phenylacetamide",ICA-17043,ICA17043,UNII-TS6G201A6Q,UNIITS6G201A6Q,TS6G201A6Q,"Benzeneacetamide, 4-f
luoro-alpha-(4-fluorophenyl)-alpha-phenyl-","Benzeneacetamide, 4fluoroalpha(4fluorophenyl)alphaphenyl","Senicapoc (USAN)",Bis(4-fluorophenyl)phenylacetamide,Bis(4fluorophenyl)phenylacetamide,"Senicapo
c (USAN:INN)",T3528}

> <pdid>
PD012234

> <targets>
{Gardos channel,Potassium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{216327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17849

> <plate>
PLATE 005

> <well>
B13

> <supplier_cmpd_name>
Abemaciclib

> <ctcr_id>
3149

> <supplier_cmpd_id>
T2381

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -7.7984   -1.4932    0.0000 C   0  0
   -9.0975   -0.7433    0.0000 C   0  0
  -10.3965   -1.4933    0.0000 C   0  0
  -10.3966   -2.9933    0.0000 C   0  0
   -9.0975   -3.7433    0.0000 C   0  0
   -7.7985   -2.9933    0.0000 C   0  0
  -11.6963   -3.7436    0.0000 S   0  0
  -11.6959   -5.2436    0.0000 O   0  0
  -12.9950   -4.4942    0.0000 O   0  0
  -12.9965   -2.9940    0.0000 N   0  0
  -14.2963   -3.7444    0.0000 C   0  0
  -14.2959   -5.2444    0.0000 O   0  0
  -15.5965   -2.9948    0.0000 N   0  0
  -16.8963   -3.7452    0.0000 C   0  0
  -18.1969   -2.9979    0.0000 C   0  0
  -19.4944   -3.7505    0.0000 C   0  0
  -19.4914   -5.2505    0.0000 C   0  0
  -18.1909   -5.9979    0.0000 C   0  0
  -16.8933   -5.2453    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35  6  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17850

> <plate>
PLATE 005

> <well>
B14

> <supplier_cmpd_name>
Gliquidone

> <ctcr_id>
5732

> <supplier_cmpd_id>
T0371

> <smiles>
COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)[S](=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C

> <pd_targets>
{HPGD,LMNA,HIF1A,ALD,CYP3A4,CYP2C9,HSD17B10,KDM4E,AMPC,ABCC3,ABCC4,ABCB11,ABCC8,KCNJ8}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator",Transporter,"Ion channel","Cytochrome P450",Oxidoreductase,Eraser,Hydrolase,"Primary active transporter","Voltage-gated io
n channel","Cytochrome P450 family 3","Cytochrome P450 family 2","Lysine demethylase","ATP-binding cassette","Potassium channels","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Jumonji domai
n-containing","ABCC subfamily","ABCB subfamily","Inwardly rectifying potassium channel","Cytochrome P450 3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","Voltage-gated ion channels","Prostaglandin synthas
es","CYP3 family","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","ABCC subfamily","ABCB subfamily","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli",Hemostasis,Disease,"Neuronal System","Metabolism of lipids",Mitotic,"Cellular responses to stress","Biological oxidations","Metabolism
 of amino acids and derivatives","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Potassium Channels","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+"
,"ABC transporter disorders","Inwardly rectifying K+ channels","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Platelet degranulation","Defective ABCC8 can cause hypo- and hyper-glycemias","ATP sensitive Potassium channe
ls","Biosynthesis of D-series resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Recycling of bile acids and salts","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) R
eassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ8}

> <broad_moa>
{sulfonylurea}

> <synonyms>
{Gliquidone,33342-05-1,33342051,Glurenorm,Gliquidonum,"ARDF 26",C27H33N3O6S,UNII-C7C2QDD75P,UNIIC7C2QDD75P,Beglynor,MFCD00631870,C7C2QDD75P,ARDF-26,ARDF26,NCGC00016819-01,NCGC0001681901,Gliquidona,CAS
-33342-05-1,CAS33342051,DSSTox_CID_3096,DSSToxCID3096,DSSTox-CID-3096,"DSSTox CID 3096",DSSTox_RID_76873,DSSToxRID76873,DSSTox-RID-76873,"DSSTox RID 76873",DSSTox_GSID_23096,DSSToxGSID23096,DSSTox-GSI
D-23096,"DSSTox GSID 23096","Gliquidonum (INN-Latin)","Gliquidonum (INNLatin)",G,T0371,Prestw-991}

> <pdid>
PD000480

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{91610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17851

> <plate>
PLATE 005

> <well>
B15

> <supplier_cmpd_name>
abemaciclib mesylate

> <ctcr_id>
3149

> <supplier_cmpd_id>
T3111

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.3978    0.1642    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  5
  -10.6554   -7.1717    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 15  1  0
 35 18  1  0
 35 36  1  6
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17852

> <plate>
PLATE 005

> <well>
B16

> <supplier_cmpd_name>
Taurocholic acid sodium salt hydrate

> <ctcr_id>
11008

> <supplier_cmpd_id>
T1138

> <smiles>
[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium taurocholate","Taurocholate sodium",145-42-6,145426,"Monosodium taurocholate","Taurocholate sodium salt",UNII-M6N3TH81NO,UNIIM6N3TH81NO,"Monosodium N-choloyltaurinate","Monosodium Ncholoyltau
rinate","Taurocholic acid sodium salt",M6N3TH81NO,"145-42-6 (Sodium)","145426 (Sodium)",CHEBI:36276,Sodi,T1138,TWA2417,"Taurocholic acid sodium salt hydrate","Sodium taurocholate hydrate"}

> <pdid>
PD017989

> <targets>
{Gastrotropin,"Bile salt-activated lipase"}

> <classes>
{"Membrane transporter/Ion channel",Others}

> <pubchem_cids>
{23666345}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    4.9573   -8.7775    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.9077   -5.5197    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -0.4306   -9.2556    0.0000 C   0  0
    0.1101  -10.6547    0.0000 O   0  0
   -1.9135   -9.0247    0.0000 N   0  0
   -2.8570  -10.1909    0.0000 C   0  0
   -4.3386   -9.9571    0.0000 C   0  0
   -4.8770   -8.5570    0.0000 C   0  0
   -3.9336   -7.3908    0.0000 C   0  0
   -2.4520   -7.6246    0.0000 C   0  0
   -6.3594   -8.3231    0.0000 N   0  0
   -7.3047   -9.4878    0.0000 C   0  0
   -8.7860   -9.2516    0.0000 C   0  0
   -9.3221   -7.8507    0.0000 N   0  0
  -10.8034   -7.6145    0.0000 C   0  0
   -8.3769   -6.6860    0.0000 C   0  0
   -6.8956   -6.9221    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 13  1  0
 26 27  2  0
 27 10  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17853

> <plate>
PLATE 005

> <well>
B17

> <supplier_cmpd_name>
LRRK2-IN-1

> <ctcr_id>
8329

> <supplier_cmpd_id>
T2246

> <smiles>
COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6

> <pd_targets>
{LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{LRRK2}

> <broad_moa>
{"leucine rich repeat kinase inhibitor"}

> <synonyms>
{RRK2IN,LRRK2-IN-1,LRRK2IN1,1234480-84-2,1234480842,LRRK-2IN1,LRRK2-IN1,CHEMBL2012582,CHEBI:78413,4K4,"LRRK2-IN 1","LRRK2IN 1",LRRK2-TN-1,LRRK2TN1,MLS003230940,SCHEMBL616761,GTPL9396,DTXSID70676751,EX
-A644,EXA644,C31H38N8O3,HMS3265O17,HMS3265O18,HMS3265P17,HMS3265P18,BCP14860,3787AH,ABP0010,T2246,4273}

> <pdid>
PD003580

> <targets>
{"RIP kinase family"}

> <classes>
{}

> <pubchem_cids>
{46843906}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4811    3.7652    0.0000 F   0  0
    5.1851    3.0099    0.0000 C   0  0
    3.8833    3.7550    0.0000 F   0  0
    5.1792    4.5099    0.0000 F   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 16  1  0
  9 22  2  0
 22  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17854

> <plate>
PLATE 005

> <well>
B18

> <supplier_cmpd_name>
NS6180

> <ctcr_id>
12247

> <supplier_cmpd_id>
T1752

> <smiles>
FC(F)(F)c1cccc(CN2C(=O)CSc3ccccc23)c1

> <pd_targets>
{KCNN4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ns6180,353262-04-1,353262041,NS-6180,NS6180,"4-(3-(trifluoromethyl)benzyl)-2H-benzo(b)(1,4)thiazin-3(4H)-one","4(3(trifluoromethyl)benzyl)2Hbenzo(b)(1,4)thiazin3(4H)one","NS 6180","4-((3-(trifluorome
thyl)phenyl)methyl)-1,4-benzothiazin-3-one","4((3(trifluoromethyl)phenyl)methyl)1,4benzothiazin3one","4-((3-(Trifluoromethyl)phenyl)methyl)-2H-1,4-benzothiazin-3(4H)-one","4((3(Trifluoromethyl)phenyl)
methyl)2H1,4benzothiazin3(4H)one",AI-204/31722,AI204/31722,T1752}

> <pdid>
PD012542

> <targets>
{"KCa3.1 channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{11837221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.7989   -4.5002    0.0000 C   0  0
    9.0981   -3.7506    0.0000 C   0  0
    9.0985   -2.2506    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7988    3.0002    0.0000 N   0  0
    9.0981    2.2506    0.0000 C   0  0
    9.0985    0.7506    0.0000 C   0  0
    5.2000    3.0000    0.0000 N   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.8990    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3010    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17855

> <plate>
PLATE 005

> <well>
B19

> <supplier_cmpd_name>
SB1317

> <ctcr_id>
12248

> <supplier_cmpd_id>
T2653

> <smiles>
CN1C/C=C/CCOc2cccc(c2)c2nc(ncc2)Nc2cccc(c2)C1

> <pd_targets>
{CSF1R,JAK1,CDK1,JAK2,CDK5,TYK2,FLT3,CDK3,CYP2D6,CDK9,CCNK,CCNE1,CDK2,CDK5R1,CCNA1,CCNA2,CCNB1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","CMGC protein kinase group","Cytochrome P450 family 2D","Tyrosine protein kinase PDGFR family","T
yrosine protein kinase JakA family","CMGC protein kinase CDK family","Cytochrome P450 2D6","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily
","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","TK: Tyrosi
ne kinase","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK7 subfamily","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cell Cycle","Signal Transduction",Metabolism,Disease,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Signaling by R
eceptor Tyrosine Kinases","Biological oxidations","Infectious disease","Generic Transcription Pathway","Interferon Signaling","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition",
"Signaling by Insulin receptor","Phase I - Functionalization of compounds","HIV Infection","Transcriptional Regulation by VENTX","Antiviral mechanism by IFN-stimulated genes","APC/C-mediated degradati
on of cell cycle proteins","G1 Phase","Transcriptional Regulation by TP53","Interferon alpha/beta signaling","Insulin receptor signalling cascade","Cytochrome P450 - arranged by substrate type","HIV L
ife Cycle","ISG15 antiviral mechanism","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of IF
NA signaling","IRS-mediated signalling",Xenobiotics,"Late Phase of HIV Life Cycle","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation","PI3K Ca
scade","CYP2E1 reactions","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint","HIV Transcription Elongation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV
-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK7,CDK9,FLT3,JAK2}

> <broad_moa>
{"CDK inhibitor","FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{B131,SB1317,TG02,937270-47-8,937270478,Zotiraciclib,TG-02,SB-1317,EX45,CHEMBL1944698,UNII-40D08182TT,UNII40D08182TT,1204918-72-8,1204918728,40D08182TT,"TG02 (SB1317)","Zotiraciclib (USAN)",C23H24N4O,
Tube011,"SB-1317 free base","SB1317 free base",SCHEMBL823947,"TG02 (WHO-DD)","TG02 (WHODD)",GTPL9095,SCHEMBL2298965,SCHEMBL1}

> <pdid>
PD012633

> <targets>
{CDKs,FLT3,JAK2}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint",Chromatin/Epigenetic,"Tyrosine Kinase/Adaptors","JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{16739650}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 S   0  0
   -2.5800    0.0304    0.0000 O   0  0
   -1.2638   -2.2496    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17856

> <plate>
PLATE 005

> <well>
B20

> <supplier_cmpd_name>
Diazoxide

> <ctcr_id>
5769

> <supplier_cmpd_id>
T0126

> <smiles>
CC1=Nc2ccc(Cl)cc2[S](=O)(=O)N1

> <pd_targets>
{RORC,LMNA,CYP2D6,AMPC,TSHR,CYP3A4,CYP1A2,ABCC8,KCNJ11,THRB,KCNJ8,CA1,CA2,ATP1A1,KCNMA1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Nuclear receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Voltage-gated
 ion channel",Lyase,"Primary active transporter","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family
 1","Potassium channels","P-type ATPase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Inw
ardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A","Sodium potassium ATPase","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F member 
3","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Carbonic anhydrases","P-type ATPases","1F. Reti
noic acid-related orphans","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","CYP3 family","CYP1 family","Potassium channels","1A. Thyroid hormone receptors","P2C P-type ATPases
","Inwardly rectifying potassium channels",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,Disease,"Metabolism of proteins","Neuronal System","Immune System","Transport of small molecules",Hemostasis,"RNA Polymerase II Transcription
",Mitotic,"Biological oxidations","Infectious disease","Metabolism of lipids","Disorders of transmembrane transporters","Post-translational protein modification","Potassium Channels","Cytokine Signali
ng in Immune system","O2/CO2 exchange in erythrocytes","Platelet homeostasis","Generic Transcription Pathway","M Phase","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis 
of specialized proresolving mediators (SPMs)","ABC transporter disorders",SUMOylation,"Inwardly rectifying K+ channels","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","SARS-CoV Infections","Nitric oxide stimulates guanylate cyclase","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Leishmania
 parasite growth and survival","Biosynthesis of DHA-derived SPMs","Defective ABCC8 can cause hypo- and hyper-glycemias","SUMO E3 ligases SUMOylate target proteins","ATP sensitive Potassium channels","
Interleukin-12 family signaling","Potential therapeutics for SARS","cGMP effects","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favour
ing Leishmania parasite infection","Biosynthesis of maresins","SUMOylation of intracellular receptors","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","ADORA2B mediate
d anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Gene and protein expression by JAK-STAT signaling afte
r Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ATP1A1,CA1,CA2,KCNJ11,KCNJ8,KCNMA1,SLC12A3}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{364-98-7,364987,Proglycem,Eudemine,Hyperstat,Hypertonalum,Proglicem,Dizoxide,Mutabase,"7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide","7Chloro3methyl2H1,2,4benzothiadiazine 1,1dioxide",Diaz
ossido,"Sch 6783",Sch-6783,Sch6783,Diazoxido,Diazoxidum,"SRG 95213",SRG-95213,SRG95213,C8H7ClN2O2S,2H-1,2H1,2,4-Be,4Be,SAM001246872,2300206,Prestw-87,CPD000058392,DIAZOXIDE,Diazoxide}

> <pdid>
PD000067

> <targets>
{Autophagy,Potassium Channel}

> <classes>
{antihypertensive,diuretic,activates K channels and AMPA receptors,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3019}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1013    3.7382    0.0000 C   0  0
   -9.1022    5.2382    0.0000 O   0  0
  -10.4001    2.9878    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17857

> <plate>
PLATE 005

> <well>
B21

> <supplier_cmpd_name>
NSC23005

> <ctcr_id>
11938

> <supplier_cmpd_id>
T3590

> <smiles>
C1CCC(CC1)NS(=O)(=O)c1ccc(cc1)C(=O)O

> <pd_targets>
{AMPC,LEF}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-(cyclohexylsulfamoyl)benzoic acid","4(cyclohexylsulfamoyl)benzoic acid",6314-70-1,6314701,NSC23005,"NSC 23005","4-((Cyclohexylamino)sulfonyl)benzoic acid","4((Cyclohexylamino)sulfonyl)benzoic acid
","4-Cyclohexylsulfamoyl-benzoic acid","4Cyclohexylsulfamoylbenzoic acid",Oprea1_448078,Oprea1448078,Oprea1-448078,"Oprea1 448078",MLS000070179,CHEMBL1537813,SCHEMBL16197620,DTXSID30281769,HMS2479F20,
p-(Cyclohexy,p(Cyclohexy,T3590}

> <pdid>
PD063782

> <targets>
{P18INK}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{229357}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17858

> <plate>
PLATE 005

> <well>
B22

> <supplier_cmpd_name>
Chenodeoxycholic acid

> <ctcr_id>
7788

> <supplier_cmpd_id>
T0847

> <smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{7425,474-25-9,474259,HMS3369J19,HMS3371K05,AS-13232,AS13232,H680,S1843,"Chenodeoxycholic Acid"}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44135443}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   11.5904    0.3824    0.0000 O   0  0
   12.8907    1.1301    0.0000 C   0  0
   12.8928    2.6309    0.0000 N   0  0
   11.5946    3.3840    0.0000 C   0  0
   11.5946    4.8840    0.0000 C   0  0
   10.2956    5.6340    0.0000 C   0  0
    8.9965    4.8840    0.0000 C   0  0
    8.9965    3.3840    0.0000 C   0  0
   10.2956    2.6340    0.0000 C   0  0
    7.6963    5.6345    0.0000 C   0  0
    8.9090    6.4540    0.0000 C   0  0
    8.4439    7.8801    0.0000 C   0  0
    6.9439    7.8784    0.0000 C   0  0
    6.4819    6.4513    0.0000 C   0  0
    6.3982    4.8813    0.0000 C   0  0
    5.1007    4.1286    0.0000 N   0  0
   14.1889    0.3770    0.0000 C   0  0
   15.4881    1.1270    0.0000 C   0  0
   16.7871    0.3769    0.0000 C   0  0
   16.7870   -1.1231    0.0000 C   0  0
   15.4880   -1.8730    0.0000 N   0  0
   14.1890   -1.1230    0.0000 C   0  0
   12.8908   -1.8761    0.0000 N   0  0
   12.8929   -3.3769    0.0000 C   0  0
   11.5947   -4.1300    0.0000 C   0  0
   11.5947   -5.6301    0.0000 C   0  0
   10.2957   -6.3801    0.0000 C   0  0
    8.9966   -5.6301    0.0000 N   0  0
    8.9965   -4.1301    0.0000 C   0  0
   10.2956   -3.3801    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 15 20  1  0
 20 21  3  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17859

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
Apatinib

> <ctcr_id>
4550

> <supplier_cmpd_id>
T2582

> <smiles>
CS(=O)(=O)O.O=C(Nc1ccc(cc1)C2(CCCC2)C#N)c3cccnc3NCc4ccncc4

> <pd_targets>
{KDR,KIT,RET,CSK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Cs
k family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type IV RTKs: VEGF (vascular endothelial growth fa
ctor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Csk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Nervous system devel
opment","Signaling by VEGF","Signaling by KIT in disease","Axon guidance","Oncogenic MAPK signaling","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","RET signaling","Signaling by RAS mutants",
"VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signaling downstream of RAS mutants"}

> <broad_targets>
{CSK,KDR,KIT,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor"}

> <synonyms>
{Apatinib,"Apatinib Mesylate",1218779-75-9,1218779759,"1218779 75 9","Rivoceranib mesylate",YN968D1,YN-968D1,"YN 968D1",UNII-TK02X14ASJ,UNIITK02X14ASJ,"UNII TK02X14ASJ",TK02X14ASJ,Apatinib?mesylate,"A
litan (TN)","Apatinib (YN968D1)","Apatinib - YN968D1","Apatinib  YN968D1","Apatinib   YN968D1","Rivoceranib mesylate (USAN)",cc-605,cc605,"cc 605",MLS006011286,CHEMB,T5153,T2582,S2221,"Apatinib mesyla
te"}

> <pdid>
PD057121

> <targets>
{VEGFR,c-RET}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{45139106}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    7.7938   -3.0152    0.0000 C   0  0
    6.4915   -3.7597    0.0000 N   0  0
    6.4856   -5.2597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.8141    2.0807    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.7758    3.1329    0.0000 C   0  0
   -0.2851    2.9666    0.0000 C   0  0
    1.1612    2.6174    0.0000 O   0  0
    2.2130    3.6880    0.0000 C   0  0
    1.8114    5.1333    0.0000 C   0  0
    3.6655    3.3136    0.0000 O   0  0
   -0.7499    4.3804    0.0000 C   0  0
   -2.2135    4.7091    0.0000 C   0  0
    0.2662    5.4838    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 34 35  2  3
 35 10  1  0
 35 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17860

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Ulipristal acetate

> <ctcr_id>
4972

> <supplier_cmpd_id>
T2527

> <smiles>
CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(OC(C)=O)C(C)=O)C4CCC5=CC(=O)CCC5=C24

> <pd_targets>
{PGR,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor antagonist"}

> <synonyms>
{MFCD00899035,"Ulipristal-d6 Acetate","Ulipristald6 Acetate",SCHEMBL21419209,1621894-64-1,1621894641,BCP04591,STL451076,SY028095,FT-0675731,FT0675731,"17-acetyl-11-(4-(dimethylamino)phenyl)-3-oxoestra
-4,9-dien-17-yl acetate","17acetyl11(4(dimethylamino)phenyl)3oxoestra4,9dien17yl acetate",T2527,S3081,"Ulipristal acetate",Ulipristal}

> <pdid>
PD008619

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13559282}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2835    9.7548    0.0000 N   0  0
    2.5817   10.5079    0.0000 C   0  0
    3.8821    9.7601    0.0000 O   0  0
    2.5796   12.0087    0.0000 C   0  0
    1.9430   13.2402    0.0000 C   0  0
    1.1951   11.9400    0.0000 C   0  0
    3.8784   12.7616    0.0000 C   0  0
    5.1785   12.0134    0.0000 O   0  0
    3.8768   14.2624    0.0000 N   0  0
    5.1752   15.0151    0.0000 C   0  0
    5.1758   16.5151    0.0000 C   0  0
    6.4751   17.2647    0.0000 C   0  0
    7.7739   16.5143    0.0000 C   0  0
    9.0732   17.2639    0.0000 F   0  0
    7.7734   15.0143    0.0000 C   0  0
    6.4741   14.2647    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  5  1  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17861

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
Foretinib

> <ctcr_id>
2909

> <supplier_cmpd_id>
T3113

> <smiles>
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6

> <pd_targets>
{PTK2B,MAP3K9,STK35,MAP2K5,HIPK1,FYN,TEC,TYK2,CDK13,DDR2,EPHA1,EPHA3,YES1,HIPK3,MAP3K12,CDK14,CDK9,CSNK1E,ERBB3,MAP3K10,FGFR1,CDK11B,MAPK9,HIPK4,CAMKK1,NEK9,MET,BMX,DDR1,KDR,MST1R,STK33,FLT3,EPHB4,MAP
3K13,FGFR3,INSR,KIT,ABL1,EGFR,FGR,TIE1,ITK,PTK6,CDK16,PDGFRA,STK4,TESK1,MAP4K5,INSRR,TAOK2,PRKAA1,FLT1,FLT4,PDGFRB,ROS1,ERBB2,MINK1,ERBB4,MAP4K1,EPHA6,MKNK1,MAP3K11,MAPK13,CDKL5,AURKA,CDC42BPA,RIPK1,R
IPK2,CDKL2,TNK1,EPHA4,JAK2,AXL,TEK,MAPK8,DYRK2,MAP4K3,EPHB6,SMO,CLK1,NTRK3,CSF1R,MAK,NTRK2,PLK4,TNIK,CDC42BPG,AURKC,AURKB,BTK,FER,LIMK2,MUSK,MAP3K4,PRKAA2,CAMKK2,HUNK,CHEK2,CDK8,CDK7,RET,RIPK4,FGFR2,P
IP4K2C,SRMS,MAP3K20,MAPK14,ULK3,MAP3K3,MAP2K2,SIK1,CDK18,MAP2K1,RAF1,RPS6KB1,ALK,BRAF,CSK,MAPK12,MERTK,ABL2,PRKD3,TYRO3,CIT,TBK1,EIF2AK1,SLK,MYO3A,MKNK2,TXK,CAMK1,EPHA2,MAP4K2,ROCK2,CDKL3,DAPK3,BLK,FE
S,CAMK1D,EPHA8,TAOK1,MYLK2,MAP3K7,LTK,STK25,STK36,PAK3,MAPK10,TTK,EPHB3,IGF1R,RPS6KA2,MYO3B,LIMK1,LYN,CLK4,CDK11A,MAP3K19,CDK15,MAP4K4,EPHA5,CDPK1,LCK,SRC,STK10,MAP3K2,IRAK3,IKBKE,CDK19,SIK2,TNNI3K,NL
K,EPHB2,TNK2,NTRK1,CHUK,CSNK2A2,FRK,HCK,HIPK2,MAPK15,PTK2,ANKK1,MYLK3,DSTYK,MAPK11,SYK,EPHA7,EPHB1,CDK17,CDC42BPB,MELK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor",Transferase,"Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase grou
p","TKL protein kinase group","Other protein kinase group","STE protein kinase group","CMGC protein kinase group","CK1 protein kinase group","CAMK protein kinase group","AGC protein kinase group","Tyr
osine protein kinase Fak family","TKL protein kinase MLK family","Other protein kinase NKF4 family","STE protein kinase STE7 family","CMGC protein kinase DYRK family","Tyrosine protein kinase Src fami
ly","Tyrosine protein kinase Tec family","Tyrosine protein kinase JakA family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Eph family","CMGC protein kinase CDK family","CK1 protein k
inase CK1 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase FGFR family","CMGC protein kinase MAPK family","Other protein kinase CAMKK family","Other protein kinase NEK family","T
yrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","CAMK protein kinase unique family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase InsR family","Tyrosine pro
tein kinase Abl family","Tyrosine protein kinase Tie family","STE protein kinase STE20 family","TKL protein kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Sev family",
"CAMK protein kinase MAPKAPK family","CMGC protein kinase CDKL family","Other protein kinase AUR family","AGC protein kinase DMPK family","TKL protein kinase RIPK family","Tyrosine protein kinase Ack 
family","Tyrosine protein kinase Axl family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","CMGC protein kinase RCK family","Other protein kinase PLK family","Tyrosine protein 
kinase Fer family","Tyrosine protein kinase Musk family","STE protein kinase STE11 family","CAMK protein kinase RAD53 family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","TK
L protein kinase RAF family","AGC protein kinase RSK family","TKL protein kinase STKR family","Tyrosine protein kinase Csk family","CAMK protein kinase PKD family","Other protein kinase IKK family","O
ther protein kinase PEK family","CAMK protein kinase DAPK family","CAMK protein kinase MLCK family","Tyrosine protein kinase Alk family","Other protein kinase TTK family","TKL protein kinase IRAK fami
ly","Other protein kinase CK2 family","Tyrosine protein kinase Syk family","TKL protein kinase MLK subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase P
FTAIRE","CMGC protein kinase CDK9 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase JNK subfamily","Other protein kinase Meta subfamily","TKL protein kinase LZK subfamily","CMGC 
protein kinase TAIRE subfamily","STE protein kinase MST subfamily","TKL protein kinase TESK subfamily","STE protein kinase KHS subfamily","STE protein kinase TAO subfamily","CAMK protein kinase AMPK s
ubfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC prot
ein kinase MAK","TKL protein kinase LIMK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE protein kinase MEKK2","CAMK protein kin
ase QIK subfamily","CMGC protein kinase PCTAIRE","AGC protein kinase p70 subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase CRIK subfamily","Other protein kinase HRI","STE prote
in kinase SLK subfamily","STE protein kinase NinaC subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase YSK subfamily","STE protein kinase PAKA subfam
ily","AGC protein kinase RSK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing 
CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","Class Frizzled GPCRs","Lipid modifying kinases","TK:
 Tyrosine kinase","TKL: Tyrosine kinase-like","Other protein kinases","STE7 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family
","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","CAMK-unique family","STE20 family","CAMK-like (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","DMPK family","CLK family","RCK family","STE11 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","RSK family","Protein kinase D
 (PKD) family","CAMK1 family","Death-associated kinase (DAPK) family","Myosin Light Chain Kinase (MLCK) family","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","NKF4 family
","HIPK subfamily","CRK7 subfamily","Receptor tyrosine kinases (RTKs)","TAIRE subfamily","CDK9 subfamily","PITSLRE subfamily","JNK subfamily","CAMKK family","NIMA (never in mitosis gene a)- related ki
nase (NEK) family","MST subfamily","LIM domain kinase (LISK) family","KHS subfamily","TAO subfamily","AMPK subfamily","MSN subfamily","MKN subfamily","p38 subfamily","Aurora kinase (Aur) family","GEK 
subfamily","Receptor interacting protein kinase (RIPK) family","Dyrk2 subfamily","Polo-like kinase (PLK) family","HUNK subfamily","CHK1 subfamily","CDK8 subfamily","CDK7 subfamily","Unc-51-like kinase
 (ULK) family","QIK subfamily","RAF family","p70 subfamily","Other DMPK family kinases","IKK family","PEK family","SLK subfamily","NinaC subfamily","Rho kinase","YSK subfamily","PAKA subfamily","TTK f
amily","RSK subfamily","STE20 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Casein kinase 2 (CK2) family","Erk7 subfamily","Other-unique family","MELK subfamily"
,"Fak family","MLK subfamily","Src family","Tec family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","LZK subfamily","Type I RT
Ks: ErbB (epidermal growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I
V RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family","Abl family","Type XII RTKs: TIE famil
y of angiopoietin receptors","TESK subfamily","Type XVII RTKs: ROS receptors","Ack family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type VII RTKs: Neurotrophin receptor/Trk fami
ly","Fer family","LIMK subfamily","Type IX RTKs: MuSK","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Csk family","Other PEK family kinases","TAK1 subfamily","H
H498 subfamily","Syk family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Gene expression (Transcription)",Disease,"Extracellular matrix organization","Developmental Biology","Cell Cycle","Neuronal System",Metabolism,"Cell-Cell commun
ication","Cellular responses to external stimuli","Organelle biogenesis and maintenance","Circadian Clock",Hemostasis,"Programmed Cell Death","Cytokine Signaling in Immune system","Signaling by Recept
or Tyrosine Kinases","RNA Polymerase II Transcription","Infectious disease","Non-integrin membrane-ECM interactions","Nervous system development",Mitotic,"Intracellular signaling by second messengers"
,"Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Transmission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Adaptive 
Immune System","Signaling by Hippo","Cell junction organization","Cellular responses to stress","MAPK family signaling cascades","Cilium Assembly","ECM proteoglycans","Signaling by Non-Receptor Tyrosi
ne Kinases","Signaling by Hedgehog","MTOR signalling","Cell surface interactions at the vascular wall","Signaling by Rho GTPases",Apoptosis,"Signaling by WNT","Signaling by Interleukins","Signaling by
 NTRKs","Generic Transcription Pathway","HIV Infection","Interferon Signaling","Axon guidance","Leishmania infection","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Phospholipid metabolism","Signaling by VEGF","Signaling by MST1","Signaling by Insulin r
eceptor","Signaling by KIT in disease","GPCR downstream signalling","TCR signaling","Mitotic G1 phase and G1/S transition","Signaling by PDGFR in disease","Cell-extracellular matrix interactions","Cel
lular Senescence","Signaling by FGFR","Oncogenic MAPK signaling","MAPK1/MAPK3 signaling","Cargo trafficking to the periciliary membrane","Signaling by SCF-KIT","Signaling by NOTCH1 in Cancer","Signali
ng by PTK6","Hedgehog 'on' state","mTORC1-mediated signalling","Sphingolipid metabolism","RHO GTPase Effectors","Response of EIF2AK1 (HRI) to heme deficiency","Fc epsilon receptor (FCERI) signaling","
Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Neutrophil degranulation","Regulation of lipid metabolism by PPARalp
ha","Beta-catenin independent WNT signaling","Interleukin-2 family signaling","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Host Interactions of HIV factors",Interleukin-3,"Interle
ukin-5 and GM-CSF signaling","Interferon alpha/beta signaling","EPH-Ephrin signaling","Leishmania parasite growth and survival","HIV Life Cycle","G2/M Transition","Negative regulation of the PI3K/AKT 
network","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Mitotic Prophase","Semaphorin interactions","PI Metabolism","VEGF
A-VEGFR2 Pathway","Insulin receptor signalling cascade","Signaling by FGFR3 in disease","Drug resistance of KIT mutants","Parasite infection","G alpha (q) signalling events","Generation of second mess
enger molecules","G1 Phase","Drug resistance of PDGFR mutants","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","VEGF ligand-receptor interactions","Oxidative Stres
s Induced Senescence","Signaling by FGFR4","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4) Cascade","RAF/MAP kinase cascade","BBSome-mediated cargo-targeting to cilium","Signaling by NTRK3 (TR
KC)","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RET signaling","Signaling by FGFR2 in disease","PTK6 Down-Regulation
","Interleukin-1 family signaling","Signaling by ROBO receptors","Sphingolipid de novo biosynthesis","RHO GTPases activate CIT","FCERI mediated Ca+2 mobilization","Caspase activation via Dependence Re
ceptors in the absence of ligand","Transcriptional regulation by RUNX1","IGF1R signaling cascade","Toll Like Receptor 2 (TLR2) Cascade","PPARA activates gene expression","Ca2+ pathway","PTEN Regulatio
n","Interleukin-2 signaling","Signalling to ERK5","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of IFNA signaling","TP53 Regulates Transcrip
tion of DNA Repair Genes","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV Life Cycle","Centrosome maturation",PI5P,"PP2A an
d IER3 Regulate PI3K/AKT Signaling","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Nuclear Envelope Breakdown","Sema4D in semap
horin signaling","Synthesis of PIPs at the plasma membrane","VEGFR2 mediated cell proliferation","IRS-mediated signalling","EPHB-mediated forward signaling","Signaling by FGFR3 point mutants in cancer
","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","Imatinib-resistant PDGFR mutants","VEGF binds to VE
GFR leading to receptor dimerization","Negative regulation of FGFR4 signaling","Signaling downstream of RAS mutants","Signalling to ERKs","MyD88-independent TLR4 cascade","Activated NTRK3 signals thro
ugh PI3K","Activation of TRKA receptors","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","FGFR2 mutant receptor activation","Interleukin-1 signaling","Negative regulation 
of MAPK pathway","Role of ABL in ROBO-SLIT signaling","RUNX1 regulates transcription of genes involved in BCR signaling","CRMPs in Sema3A signaling","Ephrin signaling","IRS-related events triggered by
 IGF1R","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of PTEN stability and activity","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","FCGR3A-mediated IL10 syn
thesis","Transcription of the HIV genome","Loss of proteins required for interphase microtubule organization from the centrosome","Signaling by activated point mutants of FGFR1","Recruitment of mitoti
c centrosome proteins and complexes","MAP kinase activation","Activation of RAC1 downstream of NMDARs","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Sema4D mediated inhibition of cell attachment and mi
gration","PI3K Cascade","FGFR3 mutant receptor activation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentia
tion","Spry regulation of FGF signaling","Signalling to RAS","TRIF(TICAM1)-mediated TLR4 signaling","NGF-independant TRKA activation","Separation of Sister Chromatids","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Activated point mutants of FGFR2","Regulation of TP53 Activity through Acetylation","Prolonged ERK activation events","Negative feedback regu
lation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","HIV Transcription Elon
gation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","p38MAPK events","IKK complex recruitment mediated
 by RIP1","activated TAK1 mediates p38 MAPK activation","Regulation of TP53 Degradation","PI5P Regulates TP53 Acetylation","Frs2-mediated activation","ARMS-mediated activation","Activation of IRF3/IRF
7 mediated by TBK1/IKK epsilon","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulation","Tat-mediated elongation of the HIV-1 transcript","Activation of the A
P-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{FLT1,FLT4,KDR,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Foretinib,849217-64-7,849217647,GSK1363089,XL880,"Foretinib (GSK1363089)",XL-880,EXEL-2880,EXEL2880,"GSK 1363089","XL 880",GSK089,"EXEL 2880",GSK-1363089,UNII-81FH7VK1C4,UNII81FH7VK1C4,81FH7VK1C4,GSK
-089,GSK1363089G,"Foretinib (XL-880)","Foretinib (XL880)",937176-80-2,937176802,C34H34F2N4O6,88Z,Foretinib(XL880),T3113,S1111,foretinib,XL880(GSK1363089)}

> <pdid>
PD003567

> <targets>
{"c-Met | VEGFR-PDGFR",VEGFR,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{42642645}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
   -3.8793   -5.2562    0.0000 O   0  0
   -2.5762   -6.0007    0.0000 C   0  0
   -2.5684   -7.5015    0.0000 C   0  0
   -1.2660   -8.2456    0.0000 O   0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17862

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Ospemifene

> <ctcr_id>
11220

> <supplier_cmpd_id>
T6620

> <smiles>
c1ccc(cc1)/C(=C(/c1ccccc1)\c1ccc(cc1)OCCO)/CCCl

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"selective estrogen receptor modulator (SERM)"}

> <synonyms>
{Ospemifene,128607-22-7,128607227,Osphena,FC-1271a,FC1271a,senshio,Deamino-hydroxytoremifene,Deaminohydroxytoremifene,"2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol","2(4(4chloro1,2diphenylbu
t1enyl)phenoxy)ethanol",Fc-1271,Fc1271,UNII-B0P231ILBK,UNIIB0P231ILBK,"2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol","2(p((Z)4Chloro1,2diphenyl1butenyl)phenoxy)ethanol","CCRIS 9205",B0P23
1ILBK,CHEBI,T6620}

> <pdid>
PD009346

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3036505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17863

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
Cabozantinib

> <ctcr_id>
3519

> <supplier_cmpd_id>
T2586

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

> <pd_targets>
{MST1R,MET,KDR,RET,KIT,FLT3,TEK,EGFR,FLT1,AXL,SRC,FGFR1,AURKA,FLT4,KIF5B,CCDC6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","Tyrosine pr
otein kinase FGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src fa
mily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growt
h factor receptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by MST1","Axon guidance","Signaling by VEGF","Signaling by K
IT in disease","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","GPCR downstream signalling","Signaling by NTRKs","Signaling by FGFR in disease","Generic Transcription Pathway","Semaphorin inte
ractions","VEGFA-VEGFR2 Pathway","RET signaling","Drug resistance of KIT mutants","Insulin receptor signalling cascade","RAF/MAP kinase cascade","G alpha (q) signalling events","VEGF ligand-receptor i
nteractions","Signaling by NTRK1 (TRKA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant
 KIT mutants","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Signalling to ERKs","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Signaling by activated point mutants
 of FGFR1","Regulation of TP53 Activity through Phosphorylation","p38MAPK events"}

> <broad_targets>
{KDR,MET,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{SB20062,Cabozantinib,849217-68-1,849217681,Cometriq,XL184,XL-184,BMS-907351,BMS907351,"XL 184","BMS 907351","Cabozantinib (XL184, BMS-907351)","Cabozantinib (XL184, BMS907351)",UNII-1C39JW444G,UNII1C
39JW444G,CHEBI:72317,"XL-184 free base","XL184 free base",1C39JW444G,MFCD20926324,"Cabometyx (TN)","Cometriq (TN)",Cabo,T2586,T5164,761068,S1119,"Cabozantinib hydrochloride (849217-68-1(free base))",c
abozantinib}

> <pdid>
PD003215

> <targets>
{VEGFR,c-Kit,Tie-2,Axl,FLT3,c-Met,Apoptosis,c-Met/HGFR,TAM Receptor}

> <classes>
{Tyrosine kinase inhibitor,Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25102847}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 C   0  0
    0.0129   -7.4996    0.0000 C   0  0
    1.3137   -8.2482    0.0000 C   0  0
    1.3168   -9.7490    0.0000 C   0  0
    2.6176  -10.4975    0.0000 C   0  0
    2.6207  -11.9984    0.0000 C   0  0
    3.9215  -12.7469    0.0000 S   0  0
    5.2192  -11.9946    0.0000 O   0  0
    3.9246  -14.2477    0.0000 C   0  0
    5.2254  -14.9963    0.0000 C   0  0
    5.2285  -16.4971    0.0000 C   0  0
    6.5293  -17.2457    0.0000 C   0  0
    6.5270  -15.7457    0.0000 F   0  0
    7.8271  -16.4934    0.0000 F   0  0
    6.5324  -18.7465    0.0000 C   0  0
    7.8325  -19.4946    0.0000 F   0  0
    6.5348  -20.2465    0.0000 F   0  0
    5.2347  -19.4988    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36  5  1  0
 36 30  1  0
  6 37  1  0
 37  2  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 40  2  1  0
 40 41  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17864

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
Fulvestrant

> <ctcr_id>
4559

> <supplier_cmpd_id>
T2146

> <smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{GPER1,ESR1,ESR2,NR1H4,EPHX2,BLA,PGR,NR1I2,ESRRA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfa
mily 3","Nuclear hormone receptor subfamily 1","Serine protease","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group
 H","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group B","Steroid-like ligand receptor
","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 1 group H member 4","Serine protease S33 family","
Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"G protein-coupled estrogen receptor","Steroid hormone receptors","1H. Liver X receptor-like receptors","1I. Vit
amin D receptor-like receptors","3B. Estrogen-related receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","Signaling by GPCR","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metab
olism of lipids","Post-translational protein modification","GPCR ligand binding","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of steroids","Biosynthesis of specialized pr
oresolving mediators (SPMs)",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism"
,"Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Peptide ligand-binding receptors","RUNX1 regulates estrogen receptor mediated tra
nscription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Synthesis of bile acids and bile salts","Biosynthesis of maresins","SUMOylation of intracellular receptors","Regulation of RUNX2 expressio
n and activity","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ESR1,ESR2,GPER1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{RESTW142,Fulvestrant,129453-61-8,129453618,Faslodex,"Ici 182780",ICI-182780,ICI182780,"ICI 182,780","ZM 182780",ZM-182780,ZM182780,ZD-9238,ZD9238,"ZD 182780","Fulvestrant (Faslodex)","ZD 9238",CHEMBL
1358,C32H47F5O3S,CHEBI:31638,DSSTox_CID_2369,DSSToxCID2369,DSSTox-CID-2369,"DSSTox CID 2369",DSSTox_RID_76561,DSSToxRID76561,DSSTox-RID-76561,"DSSTox RID 76561",DSSTox_GSID_22369,DSSToxGSID22369,DSSTo
x-GSID-22369,"DSSTox GSID 22369",F,T2146,719276,S1191,nan,Prestw-1424,"NSC 719276",fulvestrant}

> <pdid>
PD002815

> <targets>
{"","Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones","Estrogen Receptor Antagonists"}

> <pubchem_cids>
{104741}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0102    7.4994    0.0000 N   0  0
   -1.3118    8.2449    0.0000 C   0  0
   -1.3170    9.7449    0.0000 N   0  0
   -2.6083    7.4904    0.0000 N   0  0
   -2.6031    5.9904    0.0000 C   0  0
   -1.3014    5.2449    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    7.7913   -3.0067    0.0000 C   0  0
    9.0908   -3.7559    0.0000 F   0  0
    7.7908   -1.5067    0.0000 F   0  0
    9.0900   -2.2561    0.0000 F   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  2  0
 16 17  1  0
 17  4  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 31 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17865

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
BAW2881

> <ctcr_id>
12249

> <supplier_cmpd_id>
T3641

> <smiles>
O=C(c1c2ccc(Oc3nc(N)ncc3)cc2ccc1)Nc1cccc(C(F)(F)F)c1

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAW2881,861875-60-7,861875607,NVP-BAW2881,NVPBAW2881,CHEMBL4104297,6-((2-aminopyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide,6((2aminopyrimidin4yl)oxy)N(3(trifluoromethyl)phenyl)1nap
hthamide,"BAW2881 (NVP-BAW2881)","BAW2881 (NVPBAW2881)","NVP BAW2881",SCHEMBL2433509,BCP17232,EX-A1156,EXA1156,BDBM50270439,MFCD30343850,s8189,ZINC34865030,AKOS032945,T3641}

> <pdid>
PD044593

> <targets>
{VEGFR,Raf,c-RET,c-Abl,"B-Raf (V599E)",C-Raf-1,hVEGFR2}

> <classes>
{Angiogenesis,MAPK,"Cytoskeletal Signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{16004702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
    2.7105   -0.7713    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4975    3.7477    0.0000 O   0  0
   -7.7962    2.9954    0.0000 C   0  0
   -9.1497    3.6118    0.0000 C   0  0
  -10.1495    2.4936    0.0000 C   0  0
   -9.3950    1.1971    0.0000 C   0  0
   -7.9289    1.5141    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  3  0
 10 13  1  1
  6 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17866

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
Quinestrol

> <ctcr_id>
10939

> <supplier_cmpd_id>
T0040

> <smiles>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCc1c3ccc(c1)OC1CCCC1

> <pd_targets>
{NS1,LMNA,SKA,MAPT,GAA,MAPK1,ESR1,ESR2}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Other cytosolic protein","Transcription factor",Kinase,Hydrolase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 3","CMG
C protein kinase group","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Mitogen-activated protein kina
ses (MAP kinases)","3A. Estrogen receptors","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,"Immune System","Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Diseases of metabolism","Innate Immune System","RNA Polymeras
e II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Mit
otic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Mitotic Ana
phase","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Nuclear 
Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ER
K/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{QUINESTROL,152-43-2,152432,Estrovis,"Quinestrolo (DCIT)",Quinestrolum,"Quinestrolum (INN-Latin)","Quinestrolum (INNLatin)","Estradiol-17-beta 3-cyclopentyl ether","Estradiol17beta 3cyclopentyl ether"
,Estrovister,Plestrovis,Eston,"17alpha-Ethynylestradiol 3-cyclopentyl ether","17alphaEthynylestradiol 3cyclopentyl ether","17-alpha-Ethinylestradiol 3-cyclopent","17alphaEthinylestradiol 3cyclopent",T
0040,Quinestrol}

> <pdid>
PD001682

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9046}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5840   -8.2829    0.0000 C   0  0
    2.8570   -6.8080    0.0000 N   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8242   -5.7201    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5826    7.5048    0.0000 N   0  0
    3.8808    8.2579    0.0000 C   0  0
    5.1811    7.5101    0.0000 S   0  0
    3.8787    9.7587    0.0000 N   0  0
    5.1769   10.5118    0.0000 C   0  0
    6.4772    9.7640    0.0000 O   0  0
    5.1748   12.0126    0.0000 C   0  0
    6.4730   12.7657    0.0000 C   0  0
    6.4731   14.2657    0.0000 C   0  0
    7.7722   15.0157    0.0000 C   0  0
    9.0712   14.2657    0.0000 C   0  0
    9.0712   12.7657    0.0000 C   0  0
    7.7722   12.0157    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 36  1  0
 36  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17867

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
Glesatinib

> <ctcr_id>
5101

> <supplier_cmpd_id>
T6351

> <smiles>
Cn1cnc(c1)c2sc3c(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)ccnc3c2

> <pd_targets>
{MET,KDR,SMO,AURKA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor","Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase group","Other protein kinase group","Ty
rosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor kinases","Class Frizzled GPCRs","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase
 (Aur) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Organelle biogenesis and maintenance","Gene expression (Transcription)","Nervous system development","Signaling by Receptor Tyrosine Kinases","Cilium As
sembly","RNA Polymerase II Transcription","Axon guidance","Signaling by VEGF","Cargo trafficking to the periciliary membrane","Generic Transcription Pathway","Semaphorin interactions","VEGFA-VEGFR2 Pa
thway","BBSome-mediated cargo-targeting to cilium","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","Sema4D medi
ated inhibition of cell attachment and migration","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AXL,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{GCD26,MGCD-265,MGCD265,875337-44-3,875337443,"MGCD-265 analog","MGCD265 analog",mgcd-265-analog,mgcd265analog,"MGCD 265",UNII-93M6577H9D,UNII93M6577H9D,CHEMBL254760,93M6577H9D,"compound 10a (PMID: 18
434145)",cc-38,cc38,MLS006010962,GTPL9133,SCHEMBL3576588,C26H20FN5O2S2,MGCD-265/MGCD265,MGCD265/MGCD265,BDBM24498,CHEBI:91393,DTXS,T6351,S1361,Glesatinib}

> <pdid>
PD003416

> <targets>
{"c-Met | VEGFR-PDGFR",c-Met,VEGFR,Tie-2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{24901704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    2.6044   -4.4969    0.0000 C   0  0
    1.3070   -5.2494    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -3.8943    0.7516    0.0000 F   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1017   -3.7334    0.0000 C   0  0
  -10.3985   -2.9795    0.0000 O   0  0
   -9.1067   -5.2334    0.0000 O   0  0
   -1.3034   -3.7525    0.0000 F   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17868

> <plate>
PLATE 005

> <well>
C12

> <supplier_cmpd_name>
AZD9496

> <ctcr_id>
12250

> <supplier_cmpd_id>
T3975

> <smiles>
C[C@@H]1Cc2c([C@H](N1CC(C)(C)F)c1c(cc(cc1F)/C=C/C(=O)O)F)[nH]c1ccccc21

> <pd_targets>
{ESR1,NR3C1,PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone recepto
r subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX1","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription","FOXO-media
ted transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{AZD9496,1639042-08-2,1639042082,AZD-9496,UNII-DA9P7LN909,UNIIDA9P7LN909,DA9P7LN909,CHEMBL3623004,"AZD 9496","1639042-08-2 (free base)","1639042082 (free base)","AZD-9496 maleate","AZD9496 maleate",SC
HEMBL16266273,SCHEMBL16266275,AMY16579,EX-A1326,EXA1326,BDBM50125052,MFCD28902195,NSC786959,s8372,ZINC219669733,CCG-269153,CCG269153,DB,T3975}

> <pdid>
PD057092

> <targets>
{ER¦Á,ER¦Á,ER¦Á,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{86287635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -7.8093    5.9836    0.0000 C   0  0
   -9.1053    5.2269    0.0000 C   0  0
   -9.0975    3.7269    0.0000 O   0  0
  -10.4092    5.9701    0.0000 N   0  0
  -11.7053    5.2133    0.0000 C   0  0
  -13.0609    5.8249    0.0000 C   0  0
  -14.0569    4.7033    0.0000 N   0  0
  -13.2979    3.4095    0.0000 N   0  0
  -11.8328    3.7315    0.0000 C   0  0
  -15.5483    4.8464    0.0000 C   0  0
  -16.4197    3.6256    0.0000 C   0  0
  -16.1703    6.2114    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 14 27  1  0
 27 28  2  0
 28 11  1  0
  9 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32  8  1  0
 32 33  2  0
 33  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17869

> <plate>
PLATE 005

> <well>
C13

> <supplier_cmpd_name>
AZD2932

> <ctcr_id>
12251

> <supplier_cmpd_id>
T1836

> <smiles>
COc1c(OC)cc2c(Oc3ccc(CC(=O)Nc4cn(nc4)C(C)C)cc3)ncnc2c1

> <pd_targets>
{KDR,FLT3,CYP2C9,CSF1R,PDGFRB,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","Cytochrome P450 family 2C","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR
 family","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vasc
ular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Biological oxidations","RNA Polymerase II Transcription","Intracellular signaling by secon
d messengers","Signaling by VEGF","Signaling by Insulin receptor","Phase I - Functionalization of compounds","Generic Transcription Pathway","PIP3 activates AKT signaling","VEGFA-VEGFR2 Pathway","Insu
lin receptor signalling cascade","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by VENTX","Negative regulation of the PI3K/AKT network","VEGF ligand-receptor interactions",
"VEGFR2 mediated cell proliferation","IRS-mediated signalling",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGF binds to VEGFR leading to receptor dimerization","PI3K Cascade","CYP2E
1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD2932,883986-34-3,883986343,AZD-2932,UNII-SJ9PP5S9IM,UNIISJ9PP5S9IM,SJ9PP5S9IM,CHEMBL1940274,"AZD 2932",SCHEMBL1099958,EX-A998,EXA998,AOB87706,BCP07984,BDBM50362058,MFCD25977021,s7003,ZINC73224167,
AKOS026750228,CCG-269204,CCG269204,CS-3356,CS3356,NCGC00390637-02,NCGC0039063702,NCGC00481555-01,NCGC0048155501,AC-33005,AC33005,HY-181,HY181,T1836}

> <pdid>
PD012441

> <targets>
{c-Kit,FLT3,PDGFR¦Â,VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11517980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6076   -3.0213    0.0000 O   0  0
    7.3163   -5.0884    0.0000 C   0  0
    8.3343   -6.1901    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  3
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 22 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17870

> <plate>
PLATE 005

> <well>
C14

> <supplier_cmpd_name>
Danazol

> <ctcr_id>
2784

> <supplier_cmpd_id>
T1480

> <smiles>
CC12Cc3cnoc3C=C1CCC4C2CCC5(C)C4CCC5(O)C#C

> <pd_targets>
{PGR,AR,CYP2C8,CYP2J2,ABCB11,CYP2D6,SHBG,CYP2C9,ADRA2A,OPRM1,SLC6A4,ADORA3,ADRA2C,OPRK1,ADRA2B,DRD3,SLC6A3,NR3C1,HTR2A,SLC6A2,ESR1,ADRB3,CHRM3,TACR2,GNRHR,GNRHR2,CCL2,LMNA,MAPT,BLM,NPSR1,GMNN,FTL,PMP2
2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Secreted protein","Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Nuclear receptor","Cytochrome P450","Primary
 active transporter","Family A G protein-coupled receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","ATP-binding cassette","Small molecule recept
or (family A GPCR)","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","ABCB subfamily","Cytochrome P450
 family 2D","Monoamine receptor","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 g
roup A","Chemokine receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P45
0 2C9","Adrenergic receptor","Opioid receptor","Adenosine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 1","Serotonin receptor","Nuclear hormone receptor subfamily
 3 group A member 1","Acetylcholine receptor","Neurokinin receptor","GnRH receptor","CC chemokine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superfamily of solute carriers","Steroid horm
one receptors","CYP2 family: drug metabolising subset","ABCB subfamily",Adrenoceptors,"Opioid receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","Dopamine receptors","5-Hydrox
ytryptamine receptors","Acetylcholine receptors (muscarinic)","Tachykinin receptors","Gonadotrophin-releasing hormone receptors","Neuropeptide S receptor","3C. 3-Ketosteroid receptors","Monoamine tran
sporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Cell Cycle","DNA Repair","Vesicle-mediated transport","Developmental Biology","R
NA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Infectious disease
","Post-translational protein modification",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Nervous system development","Generic Transcription Pathway","Phase I - Functionalization of
 compounds","Metabolism of steroids","GPCR ligand binding","GPCR downstream signalling","Neurotransmitter clearance","SLC transporter disorders","Leishmania infection",SUMOylation,"M Phase","Neurotran
smitter receptors and postsynaptic signal transmission","Homology Directed Repair","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Transcriptional regulation by RUNX2","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","G alpha (i) s
ignalling events","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","FOXO-mediated transcription","D
efective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and 
Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Golgi Associated Vesicle Biogenesis","
RUNX2 regulates bone development",Xenobiotics,"Fatty acids","Synthesis of bile acids and bile salts","Amine ligand-binding receptors","Opioid Signalling","Nucleotide-like (purinergic) receptors","MECP
2 regulates neuronal receptors and channels","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX1 regulates estrogen receptor mediated transcription","Anti-inflammat
ory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Hormone ligand-binding receptors","Mitotic Anaphase","Post NMDA recep
tor activation events","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","RUNX2 regulates osteoblast differentiation","CYP2E1 reactions","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"G-protein activation","Adenosine P1 receptors","Dopamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines pr
oduction","Muscarinic acetylcholine receptors","Tachykinin receptors bind tachykinins","Chemokine receptors bind chemokines","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs
","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AR,CCL2,ESR1,GNRHR,GNRHR2,PGR}

> <broad_moa>
{"estrogen receptor antagonist","progesterone receptor agonist"}

> <synonyms>
{MLS003115428,LSM-1379,LSM1379,Danovaol,Bonzol,"Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol, (17.alpha.)-","Pregna2,4dien20yno(2,3d)isoxazol17ol, (17.alpha.)","WIN 17757",NSC270916,"NSC 270916",NSC-27
0916,Oprea1_249465,Oprea1249465,Oprea1-249465,"Oprea1 249465",SCHEMBL5021653,CHEMBL4296981,CHEBI:91575,HMS3266J13,BBL009933,MFCD04108703,STK801350,Danazol}

> <pdid>
PD002395

> <targets>
{Androgen Receptor}

> <classes>
{Others}

> <pubchem_cids>
{2949}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4997   -3.7409    0.0000 N   0  0
   -7.7962   -2.9865    0.0000 C   0  0
   -7.7910   -1.4865    0.0000 N   0  0
   -6.4894   -0.7410    0.0000 C   0  0
   -5.1929   -1.4954    0.0000 C   0  0
   -6.4811    0.7599    0.0000 C   0  0
   -5.1784    1.5035    0.0000 O   0  0
    9.0982   -0.7428    0.0000 C   0  0
   10.3977   -1.4919    0.0000 F   0  0
    9.0977    0.7572    0.0000 F   0  0
   10.3969    0.0079    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17871

> <plate>
PLATE 005

> <well>
C15

> <supplier_cmpd_name>
BFH772

> <ctcr_id>
12252

> <supplier_cmpd_id>
T3599

> <smiles>
c1cc(cc(c1)NC(=O)c1cccc2c1ccc(c2)Oc1ncnc(c1)CO)C(F)(F)F

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
{}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{BFH772,890128-81-1,890128811,BFH-772,BFH-722,BFH722,UNII-T1IV236CVP,UNIIT1IV236CVP,T1IV236CVP,CHEMBL4080062,"BFH 772",SCHEMBL987715,BCP18910,EX-A1157,EXA1157,BDBM50270425,MFCD30534392,s8188,ZINC11497
6148,CCG-269115,CCG269115,CS-6044,CS6044,AC-32955,AC32955,AK685741,BS-17877,BS17877,HY-100419,HY100419,A16342,Q27289542,T3599}

> <pdid>
PD053576

> <targets>
{VEGFR,VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{24756034}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   10.2796    5.1332    0.0000 C   0  0
    8.8124    4.8212    0.0000 C   0  0
    7.6981    5.8242    0.0000 C   0  0
    7.6981    7.3242    0.0000 C   0  0
    6.3990    8.0742    0.0000 C   0  0
    6.3990    9.5742    0.0000 O   0  0
    5.1000    7.3241    0.0000 C   0  0
    5.1000    5.8241    0.0000 C   0  0
    6.3990    5.0742    0.0000 C   0  0
    6.7105    3.6077    0.0000 N   0  0
    5.7100    2.4924    0.0000 C   0  0
    6.1756    1.0656    0.0000 C   0  0
    5.1756   -0.0525    0.0000 C   0  0
    5.6438   -1.4776    0.0000 C   0  0
    7.1120   -1.7846    0.0000 C   0  0
    7.5834   -3.2095    0.0000 O   0  0
    9.0529   -3.5146    0.0000 C   0  0
    9.5243   -4.9395    0.0000 C   0  0
   10.9938   -5.2446    0.0000 N   0  0
   11.3755   -6.7028    0.0000 C   0  0
   12.7407   -7.3242    0.0000 C   0  0
   14.0778   -6.6442    0.0000 C   0  0
   14.3798   -5.1749    0.0000 C   0  0
   13.4193   -4.0227    0.0000 C   0  0
   11.9197   -4.0552    0.0000 C   0  0
    8.1121   -0.6666    0.0000 C   0  0
    7.6439    0.7584    0.0000 C   0  0
    8.2023    3.4509    0.0000 C   0  0
    8.9526    2.1512    0.0000 C   0  0
    8.3039    0.8043    0.0000 C   0  0
    9.1495   -0.4347    0.0000 C   0  0
   10.6452   -0.3218    0.0000 C   0  0
   11.4908   -1.5607    0.0000 O   0  0
   11.2953    1.0300    0.0000 C   0  0
   10.4497    2.2689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 19 30  1  0
 30 31  2  0
 31 16  1  0
 14 32  1  0
 32  6  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17872

> <plate>
PLATE 005

> <well>
C16

> <supplier_cmpd_name>
Bazedoxifene acetate

> <ctcr_id>
1467

> <supplier_cmpd_id>
T2544

> <smiles>
CC(O)=O.Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bazedoxifene acetate",198481-33-3,198481333,Viviant,"Bazedoxifene (acetate)","Bazedoxifene  Acetate",WAY-140424,WAY140424,UNII-J70472UD3D,UNIIJ70472UD3D,J70472UD3D,"198481-33-3 (acetate)","198481333
 (acetate)",NCGC00182055-02,NCGC0018205502,Bazedoxifene-d4,Bazedoxifened4,DSSTox_CID_28583,DSSToxCID28583,DSSTox-CID-28583,"DSSTox CID 28583",DSSTox_RID_82854,DSSToxRID82854,DSSTox-RID-82854,"DSSTox R
ID 82854",DSSTox_GSID_48657,DSSToxGSID48657,DSSTox-GSID-48657,"DSSTox GSID 48657","TSE 424",B,T2544,S2167,"Bazedoxifene Acetate"}

> <pdid>

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{}

> <pubchem_cids>
{154256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2827   -8.2489    0.0000 Br  0  0
    6.4915   -5.2692    0.0000 O   0  0
    7.7869   -6.0256    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.6890    4.0818    0.0000 C   0  0
   -0.2235    5.5086    0.0000 C   0  0
   -1.2235    6.6267    0.0000 C   0  0
   -0.7553    8.0517    0.0000 C   0  0
    0.7130    8.3588    0.0000 N   0  0
    1.7130    7.2408    0.0000 C   0  0
    1.2448    5.8157    0.0000 C   0  0
   -1.7553    9.1697    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17873

> <plate>
PLATE 005

> <well>
C17

> <supplier_cmpd_name>
JI-101

> <ctcr_id>
12253

> <supplier_cmpd_id>
T3476

> <smiles>
N(C(=O)Nc1c(ccc(c1)Br)OC)c1c2ccn(c2ccc1)Cc1cc(ncc1)N

> <pd_targets>
{KDR,PDGFRB,EPHB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Nervous system development","Signaling by VEGF","PIP3 activates 
AKT signaling","Axon guidance","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Si
gnaling","EPHB-mediated forward signaling"}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{I10,JI-101,JI101,900573-88-8,900573888,CGI-1842,CGI1842,UNII-980M4N37DH,UNII980M4N37DH,980M4N37DH,SCHEMBL5585996,CHEMBL3545155,BCP16892,EX-A2371,EXA2371,"JI 101",MFCD26142530,NSC762381,NSC801003,ZINC
38255464,AKOS030526978,CS-5636,CS5636,DB12744,NSC-762381,NSC-801003,SB16904,AK548078,BS-17924,BS17924,HY-16265,HY16265,J3.5,T3476}

> <pdid>
PD052545

> <targets>
{Ephrin Receptor,PDGFR,VEGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11691242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
  1 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17874

> <plate>
PLATE 005

> <well>
C18

> <supplier_cmpd_name>
Bavachin

> <ctcr_id>
12254

> <supplier_cmpd_id>
T3846

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bavachin,19879-32-4,19879324,CORYFOLIN,(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)6(3methylbut2en1yl)chroman4one,CHEMBL469444,SCHEMBL4223610,
HY-N0233,HYN0233,MFCD11617359,s5469,ZINC15115057,AKOS032962062,CCG-267746,CCG267746,CS-6113,CS6113,W1593,879B324,T3846}

> <pdid>
PD044198

> <targets>
{ER¦Á,ER¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{14236566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3996    2.9813    0.0000 C   0  0
  -11.6999    3.7292    0.0000 C   0  0
  -13.0000    2.9793    0.0000 O   0  0
  -14.2999    3.7295    0.0000 C   0  0
  -15.6004    2.9819    0.0000 C   0  0
  -16.8980    3.7343    0.0000 C   0  0
  -16.8953    5.2343    0.0000 C   0  0
  -18.1952    5.9845    0.0000 N   0  0
  -19.4952    5.2346    0.0000 C   0  0
  -19.4954    3.7346    0.0000 O   0  0
  -20.7952    5.9847    0.0000 C   0  0
  -21.5452    7.1505    0.0000 C   0  0
  -20.0452    7.1506    0.0000 C   0  0
  -22.0953    5.2343    0.0000 C   0  0
  -22.0950    3.7343    0.0000 O   0  0
  -23.3955    5.9840    0.0000 N   0  0
  -24.6953    5.2337    0.0000 C   0  0
  -25.9959    5.9812    0.0000 C   0  0
  -27.2935    5.2287    0.0000 C   0  0
  -27.2906    3.7287    0.0000 C   0  0
  -28.5882    2.9761    0.0000 F   0  0
  -25.9901    2.9812    0.0000 C   0  0
  -24.6925    3.7337    0.0000 C   0  0
  -15.5948    5.9819    0.0000 C   0  0
  -15.5921    7.4819    0.0000 F   0  0
  -14.2972    5.2295    0.0000 C   0  0
  -11.7023    5.2292    0.0000 C   0  0
  -10.4045    5.9813    0.0000 C   0  0
   -9.1042    5.2334    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 34  1  0
 24 41  1  0
 41 42  1  0
 41 43  2  0
 43 21  1  0
 19 44  2  0
 44 45  1  0
 45 46  2  0
 46 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17875

> <plate>
PLATE 005

> <well>
C19

> <supplier_cmpd_name>
Golvatinib

> <ctcr_id>
2506

> <supplier_cmpd_id>
T6517

> <smiles>
CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3

> <pd_targets>
{KDR,MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF
 (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by VEGF","Axon guidance","VEGFA-VEGFR2 Pathway","Semaphorin interactions
","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{KDR,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Golvatinib,928037-13-2,928037132,"Golvatinib (E7050)",E-7050,E7050,UNII-516Z3YP58E,UNII516Z3YP58E,516Z3YP58E,"Golvatinib (USAN)","Golvatinib (USAN:INN)",E7050;Golvatinib,GolvatinibE7050),"E 7050",cc-
653,cc653,GTPL7956,SCHEMBL1727298,CHEMBL3039525,DTXSID40239155,EX-,EX,T6517,S2859}

> <pdid>
PD010544

> <targets>
{c-Met,VEGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{16118392}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  8  0  0  0  0            999 V2000
   12.7999   -0.3754    0.0000 Fe  0  2
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    6.4007    0.0004    0.0000 N   0  0
    7.7000    0.7500    0.0000 C   0  0
    9.0000    0.0000    0.0000 C   0  0
    9.0000   -1.5000    0.0000 O   0  5
   10.2992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  3   1   2   5  -1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17876

> <plate>
PLATE 005

> <well>
C20

> <supplier_cmpd_name>
Ferrous Bisglycinate

> <ctcr_id>
11373

> <supplier_cmpd_id>
T4505

> <smiles>
[Fe++].NCC([O-])=O.NCC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ferrous bisglycinate","Iron glycinate",20150-34-9,20150349,2-aminoacetate;iron(2+),2aminoacetate;iron(2+),34369-82-9,34369829,UNII-SFW1D987QV,UNIISFW1D987QV,"iron bisglycinate",SFW1D987QV,FERROUSBIS
GLYCINATE,"Bisglycine iron(II) salt",Bis(glycinato)iron,"Iron Bis-glycinate","Iron Bisglycinate",C4H8FeN2O4,S,T4512,T4505,"Magnesium glycinate","Ferrous Bisglycinate"}

> <pdid>
PD060983

> <targets>
{ER,PR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9837124}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  2  0
 28  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17877

> <plate>
PLATE 005

> <well>
C21

> <supplier_cmpd_name>
ENMD-2076

> <ctcr_id>
7085

> <supplier_cmpd_id>
T2358

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccccc4)n2

> <pd_targets>
{RET,CSF1R,AURKB,SRC,FLT3,PTK2,ABL1,KDR,AURKA,PDGFRA,KIT,FGFR1,FGFR3,MAP2K1,TBK1,PLK4,MAP4K4,LRRK2,LIMK1,CHEK1,NTRK1,MINK1,IRAK1,PRKCG,BTK,NTRK3,PRKAA1,RPS6KB1,HIPK2,DYRK1B,ROS1,PAK4,PTK6,NTRK2,FLT1,I
NSR,EPHA2,IKBKE,MAP2K2,MAP4K2,SLK,MAP4K5,STK3,GSK3A,GSK3B,FER,SYK,MST1R,TNK2,PDGFRB,TAOK1,TYK2,DAPK3,BLK,PAK1,JAK2,FRK,LCK,CLK4,CDK7,PDPK1,BRSK1,RPS6KA3,STK17A,MARK3,ITK,ACVR1,JAK3,HIPK4,IRAK4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","CAMK protein kinase group","AGC protein kinase group","CMG
C protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Fak 
family","Tyrosine protein kinase Abl family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family","STE protein kinase STE7 family","Other protein kinase IKK family","Other prot
ein kinase PLK family","STE protein kinase STE20 family","TKL protein kinase LRRK family","TKL protein kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Trk family","TKL 
protein kinase IRAK family","AGC protein kinase PKC family","Tyrosine protein kinase Tec family","AGC protein kinase RSK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Sev family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase Eph family","CMGC protein kinase GSK family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Syk family","Tyrosine protein 
kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase JakA family","CAMK protein kinase DAPK family","CMGC protein kinase CLK family","CMGC protein kinase CDK family","AGC p
rotein kinase PDK1 subfamily","TKL protein kinase STKR family","STE protein kinase MSN subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase PKC alpha
 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase PAKB subfamily","STE 
protein kinase KHS subfamily","STE protein kinase SLK subfamily","STE protein kinase MST subfamily","STE protein kinase TAO subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase CDK7 sub
family","CAMK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","STE7 family","STE20 family","TKL: Tyrosine kinase-like","CA
MK-like (CAMKL) family","Protein kinase C (PKC) family","RSK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Glycogen synthase kinase (GSK) family","Death-assoc
iated kinase (DAPK) family","CLK family","Cyclin-dependent kinase (CDK) family","PDK1 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","I
KK family","Polo-like kinase (PLK) family","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","LIM domain kinase (LISK) family","CHK1 subfamily","Interleukin-1 receptor-associated kinase (IRAK
) family","Alpha subfamily","AMPK subfamily","p70 subfamily","HIPK subfamily","Dyrk1 subfamily","PAKB subfamily","KHS subfamily","SLK subfamily","MST subfamily","GSK subfamily","TAO subfamily","PAKA s
ubfamily","CDK7 subfamily","BRSK subfamily","RSK subfamily","MARK subfamily","Receptor serine/threonine kinase (RSTK) family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family
","Src family","Fak family","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","LIMK subfamily","Type 
VII RTKs: Neurotrophin receptor/Trk family","Tec family","Type XVII RTKs: ROS receptors","Type II RTKs: Insulin receptor family","Type XIII RTKs: Ephrin receptor family","Fer family","Syk family","Typ
e X RTKs: HGF (hepatocyte growth factor) receptor family","Ack family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle","Signal Transduction",Disease,"Immune System","Cellular responses to external stimuli","DNA Repair","Neuronal System","Programme
d Cell Death","Nervous system development","RNA Polymerase II Transcription",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor rec
eptors and second messengers","Innate Immune System","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","DNA Double-Strand Break Repair","Transmission across Chemical Synapses
","MTOR signalling","Intracellular signaling by second messengers","Signaling by Hippo","Cytokine Signaling in Immune system",Apoptosis,"Adaptive Immune System","Axon guidance","Generic Transcription 
Pathway","M Phase","Signaling by NTRKs","Signaling by Insulin receptor","Leishmania infection","Signaling by VEGF","Signaling by PDGFR in disease","Signaling by KIT in disease","Signaling by FGFR in d
isease","Toll-like Receptor Cascades","Mitotic G2-G2/M phases","Cellular Senescence","Signaling by PTK6","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","m
TORC1-mediated signalling","Mitotic G1 phase and G1/S transition","PIP3 activates AKT signaling","SARS-CoV Infections","Signaling by SCF-KIT","Signaling by MST1","Interferon Signaling","Caspase activa
tion via extrinsic apoptotic signalling pathway","HIV Infection","Oncogenic MAPK signaling","TCR signaling","Signaling by Interleukins","RET signaling","Transcriptional Regulation by VENTX","Mitotic M
etaphase and Anaphase","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Parasite infection","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Drug resistance of PDGFR muta
nts","Drug resistance of KIT mutants","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","Toll Like Receptor 4 (TLR4) Cascade","G2/M Transition","Oxidative Stress Induced Senescence","PTK
6 promotes HIF1A stabilization","Semaphorin interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Glutamate binding","activ
ation of AMPA receptors and synaptic plasticity","Signaling by NTRK3 (TRKC)","Signaling by ROBO receptors","G1 Phase","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network",
"EPH-Ephrin signaling","SARS-CoV-1 Infection","Leishmania parasite growth and survival","Interferon alpha/beta signaling","Caspase activation via Dependence Receptors in the absence of ligand","Transc
riptional regulation by RUNX1","PTEN Regulation","Host Interactions of HIV factors","HIV Life Cycle","Signaling by RAS mutants","Generation of second messenger molecules","Interleukin-2 family signali
ng","Toll Like Receptor 2 (TLR2) Cascade","Mitotic Anaphase","Signalling to ERKs","IRS-mediated signalling","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity"
,"Imatinib-resistant PDGFR mutants","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","MyD88-independent TLR4 cascade","Centrosome matur
ation","Sema4D in semaphorin signaling","HDR through Homologous Recombination (HRR)","MyD88 cascade initiated on plasma membrane","Trafficking of AMPA receptors","Activated NTRK3 signals through PI3K"
,"Activation of RAC1","Cyclin D associated events in G1","Activation of TRKA receptors","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EPHA-me
diated growth cone collapse","SARS-CoV-1 Genome Replication and Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of IFNA signaling","RUNX1 regulates tran
scription of genes involved in BCR signaling","EPHB-mediated forward signaling","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Late Phase 
of HIV Life Cycle","Signaling downstream of RAS mutants","Interleukin-15 signaling","Toll Like Receptor TLR6:TLR2 Cascade","Separation of Sister Chromatids","Signalling to RAS","PI3K Cascade","FCGR3A-
mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation","Signaling by activated point mutants of FGFR1","FGFR3 mutant receptor activation","Prolonged ERK activation events","TRIF(
TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Sema4D induced cell migration and growth-cone collapse","Homologous DNA Pairin
g and Strand Exchange","MAP kinase activation","Trafficking of GluR2-containing AMPA receptors","NGF-independant TRKA activation","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis
","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","MyD88:MAL(TIRAP) c
ascade initiated on plasma membrane","p38MAPK events","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp fro
m mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HI
V Transcription Elongation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation 
of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ENMD-2076,ENMD2076,934353-76-1,934353761,"ENMD 2076",ENMD-981693,ENMD981693,UNII-J6U9WP10T7,UNIIJ6U9WP10T7,CHEMBL482968,J6U9WP10T7,"934353-76-1 (free base)","934353761 (free base)",ENND-2076,ENND2076
,1291074-87-7,1291074877,cc-471,cc471,MLS006011042,SCHEMBL596481,GTPL7885,SCHEMBL10122872,SCHEMBL15668060,DTXSID60239430,EX-A235,EXA235,AOB8715,T2358,S1181}

> <pdid>
PD011101

> <targets>
{Flt,VEGFR,"Aurora Kinase"}

> <classes>
{}

> <pubchem_cids>
{16041424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0  1  0  0  0
   -8.9965    2.2881    0.0000 C   0  0
  -10.4964    2.2977    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0566    4.9161    0.0000 O   0  0
   -8.5210    5.2447    0.0000 C   0  0
   -9.5369    4.1410    0.0000 C   0  0
   -8.9693    6.6761    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  3  0
 16 19  1  0
 19 12  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24  9  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  3
 28  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17878

> <plate>
PLATE 005

> <well>
C22

> <supplier_cmpd_name>
Ethynodiol diacetate

> <ctcr_id>
3028

> <supplier_cmpd_id>
T0996

> <smiles>
CC(=O)O[C@H]1CCC2C3CC[C@@]4(C)C(C[C@@H](C#C)[C@@H]4OC(C)=O)C3CCC2=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093J20,Pharmakon1600-01505979,Pharmakon160001505979,NSC759288,CCG-213586,CCG213586,NSC-759288,SBI-0206882.P001,SBI0206882.P001,AB01563338_01,AB0156333801,AB01563338-01,"AB01563338 01",SR-05000001
840,SR05000001840,SR-05000001840-1,SR050000018401,1505979,"ETHYNODIOL DIACETATE"}

> <pdid>

> <targets>
{}

> <classes>
{progestin}

> <pubchem_cids>
{45114155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
   11.4930   -3.3752    0.0000 Cl  0  5
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -3.8971   -5.2550    0.0000 Cl  0  0
    8.9930   -3.3752    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  6 10  1  6
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 16  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
M  CHG  2   1  -1  30   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17879

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
Flavopiridol hydrochloride

> <ctcr_id>
7591

> <supplier_cmpd_id>
T2615

> <smiles>
[Cl-].CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl.[H+]

> <pd_targets>
{PIP5K1C,DSTYK,EGFR,PYGM,CAMKK1,CDK16,CDK2,CAMK2A,RPS6KA2,MKNK2,CLK1,CAMK2B,CDK14,AXL,RPS6KA6,STK3,CIT,CSF1R,CDK3,NUAK2,EPHA1,CCNE1,CCNE2,CCNB1,CCNB2,CCNB3,CDK1,CCND1,CDK4,PRKCE,PRKCH,KIT,ACVR2B,ALK,A
CVRL1,MAP4K1,ULK2,IRAK4,CDK15,LRRK2,DYRK1A,PRKCD,PIM3,GSK3A,ABL1,PRKCQ,MAPK7,RPS6KA4,AAK1,EIF2AK2,STK32A,IRAK1,CDK6,CAMKK2,CRK2,GAK,EPHA5,STK17B,FLT3,CDK17,CDK18,PHKG1,CDK19,CDK8,MAP3K9,CDC42BPB,DCLK1
,DCLK3,CDK13,MAPK3,CDK7,CDK9,CCND2,CCND3,CDK5,CDK5R1,PIM1,CLK2,PHKG2,MAP3K10,SRMS,PKN1,TBK1,TAOK3,CCNT1,CCNA2,PRKCA,PRKCB,PRKCG,PRKCI,PRKCZ,PRKD1,PRKD3,LCK,PDGFRA,MERTK,TAOK2,TAOK1,MAP3K7,CSNK1A1L,DYR
K1B,MAP2K3,MAPK15,PRKD2,RPS6KA1,MINK1,IKBKE,ACVR1,MAPK10,GRK1,CDKL5,CCNA1,CAMK2G,DMPK,STK17A,HIPK2,GRK7,GSK3-BETA,CCNH,PIM2,EPHB1,PRKAA1,FRK,PTK2B,CDC42BPA,EPHA3,MAPK8,JAK3,RPS6KA3,CSNK1A1,MAP4K2,TYK2
,JAK2,MAP4K3,ROCK1,CILK1,STK35,PLK4,CAMK4,CSNK1G1,SRC,GSK3B,BMPR1B,MAP3K3,RPS6KB1,STK33,TNNI3K,LTK,MAP2K4,VRK2,EIF2AK1,PIP4K2C,HIPK4,MAP2K5,HIPK1,ERBB4,ERBB3,ROCK2,CLK3,RPS6KA5,CAMK2D,TGFBR2,EPHA2,LAR
P7,ERBB2,ACVR2A,HIPK3,MAK,MAP3K2,MNAT1,GRK5,MAPK13,CLK4,MATK,MAPK14,SRPK1,MAPK12,MAP4K5,PKN2,SYK,ROS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase gr
oup","STE protein kinase group","TKL protein kinase group","CK1 protein kinase group","Tyrosine protein kinase EGFR family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","CAMK p
rotein kinase CAMK2 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","Tyrosine protein kinase Axl family","STE protein kinase STE20 family"
,"AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family","AGC protein kinase PKC family","TKL protein kinase STK
R family","Other protein kinase ULK family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","CMGC protein kinase DYRK family","CAMK protein kinase PIM family","CMGC protein kinase GS
K family","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","Other protein kinase NAK family","Other protein kinase PEK family","AGC protein kinase YANK family","CAMK protein kina
se DAPK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Src family","AGC protein kinase PKN family","Other protein
 kinase IKK family","CK1 protein kinase CK1 family","STE protein kinase STE7 family","CAMK protein kinase PKD family","AGC protein kinase GRK family","CMGC protein kinase CDKL family","Tyrosine protei
n kinase Fak family","Tyrosine protein kinase JakA family","CMGC protein kinase RCK family","Other protein kinase NKF4 family","Other protein kinase PLK family","STE protein kinase STE11 family","CAMK
 protein kinase unique family","Tyrosine protein kinase Alk family","Other protein kinase Meta subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase
 RSK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MST subfamily","AGC protein kinase CRIK subfamily","CAMK protein kinase NuaK subfamily","AGC prote
in kinase PKC eta subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfamily","CMGC protein kinase Dyrk1 subfamily","AGC protein
 kinase PKC delta subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily","Other protein kinase PKR","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK8 subfamily","TKL protein ki
nase MLK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK5 subfamily","Tyrosi
ne protein kinase Srm","STE protein kinase TAO subfamily","AGC protein kinase PKC alpha subfamily","TKL protein kinase TAK1 subfamily","CK1 protein kinase CK1-a","STE protein kinase MSN subfamily","TK
L protein kinase STKR1","CMGC protein kinase JNK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfam
ily","CMGC protein kinase MAK","STE protein kinase MEKK2","AGC protein kinase p70 subfamily","TKL protein kinase HH498 subfamily","Other protein kinase HRI","Tyrosine protein kinase Csk family","CMGC 
protein kinase SRPK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Sev family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5
-kinase family)","Other protein kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","CAMK2 family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","STE20 f
amily","DMPK family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PIM family",
"Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (MAP kinases)","YANK family","Death-associated kinase (DAPK) family","Phosphorylase kinase (PHK) family","DCAMKL family","Pro
tein kinase N (PKN) family","Casein kinase 1 (CK1) family","STE7 family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase-like (CDKL) family","RCK f
amily","CAMK1 family","STE11 family","CAMK-unique family","Vaccina related kinase (VRK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Other-unique family","Recept
or tyrosine kinases (RTKs)","CAMKK family","TAIRE subfamily","CDK1 subfamily","RSK subfamily","MKN subfamily","MST subfamily","Other DMPK family kinases","NuaK subfamily","Eta subfamily","Receptor ser
ine/threonine kinase (RSTK) family","KHS subfamily","Unc-51-like kinase (ULK) family","Interleukin-1 receptor-associated kinase (IRAK) family","Leucine-rich repeat kinase (LRRK) family","Dyrk1 subfami
ly","CDK4 subfamily","Delta subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","MSK subfamily","NAK family","PEK family","Numb-associated kinase (NAK) family","CDK8 sub
family","Mixed Lineage Kinase (MLK) family","GEK subfamily","CRK7 subfamily","CDK7 subfamily","CDK9 subfamily","CDK5 subfamily","IKK family","TAO subfamily","Erk7 subfamily","MSN subfamily","JNK subfa
mily","Opsin/rhodopsin kinases","HIPK subfamily","AMPK subfamily","Rho kinase","NKF4 family","Polo-like kinase (PLK) family","p70 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Meta subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type II receptor ser
ine/threonine kinases","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","Abl family","Other PEK family kinases","MLK subfamily","Src family",
"TAK1 subfamily","Fak family","Janus kinase (JakA) family","HH498 subfamily","SRPK family","GRK4 subfamily","p38 subfamily","Csk family","Syk family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System",Disease,"Cell Cycle","Vesicle-mediated transport",Hemostasis,"Cellular res
ponses to external stimuli","Muscle contraction","Nervous system development","Signaling by GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","RNA Polymerase II Transcription
","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","Signaling by Rho GTPases","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinases",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Membrane Trafficking","Me
tabolism of lipids","Cell surface interactions at the vascular wall","Cellular responses to stress","Cardiac conduction","Cytokine Signaling in Immune system","Disorders of Developmental Biology","MTO
R signalling","Axon guidance","GPCR downstream signalling","Glycogen metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor C
ascades","Signaling by VEGF","RHO GTPase Effectors","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by KIT in disease","Regulation of signaling by NODAL","Signaling by BMP","Signaling by P
TK6","Mitotic G1 phase and G1/S transition","DAG and IP3 signaling","SARS-CoV Infections","Leishmania infection","Clathrin-mediated endocytosis","Influenza Infection","trans-Golgi Network Vesicle Budd
ing","Signaling by Insulin receptor","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","HIV Infection","FLT3 signaling in disease","Signaling by PDGFR in disease","M Phase"
,"Sphingolipid metabolism","Cellular Senescence","Regulation of mitotic cell cycle","Ion homeostasis","PIP3 activates AKT signaling","Signaling by Interleukins","Signaling by WNT in cancer","Interfero
n Signaling","Mitotic G2-G2/M phases","Disorders of Nervous System Development","Signaling by NTRKs","mTORC1-mediated signalling","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by TGF-beta 
Receptor Complex in Cancer","Semaphorin interactions","G alpha (q) signalling events","Glycogen breakdown (glycogenolysis)","Activation of NMDA receptors and postsynaptic events","Transcriptional Regu
lation by TP53","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","EPH-Ephrin signaling","Role of phospholipids in phagocyto
sis","G alpha (z) signalling events","Drug resistance of KIT mutants","Toll Like Receptor 2 (TLR2) Cascade","PTK6 promotes HIF1A stabilization","G0 and Early G1","G1 Phase","CaM pathway","SARS-CoV-1 I
nfection","Parasite infection","G alpha (i) signalling events","L1CAM interactions","Cargo recognition for clathrin-mediated endocytosis","NS1 Mediated Effects on Host Pathways","Golgi Associated Vesi
cle Biogenesis","Insulin receptor signalling cascade","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","HIV Life Cycle","Signaling by FLT3 ITD and TKD mutants",
"PTK6 Down-Regulation","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Mitotic Metaphase and Anaphase","Sphingo
lipid de novo biosynthesis","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","PTEN Regulation","Interleukin-2 family signaling","Signaling by AMER1 mutants","I
nterferon alpha/beta signaling","G2/M Transition","Pervasive developmental disorders","Signaling by NTRK1 (TRKA)","Interleukin-1 family signaling","Negative regulation of the PI3K/AKT network","Loss o
f Function of SMAD2/3 in Cancer","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","Regulati
on of TP53 Activity","MyD88 cascade initiated on plasma membrane","EPHA-mediated growth cone collapse","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated eve
nts in G1","Calmodulin induced events","SARS-CoV-1 Genome Replication and Transcription","Leishmania phagocytosis","Visual phototransduction","Recycling pathway of L1","Inhibition of PKR","IRS-mediate
d signalling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of DNA Repair Genes","Late Phase of HIV Life Cycle","STAT5 activation downstream of FLT3 ITD mutan
ts","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","
Imatinib-resistant PDGFR mutants","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","EPHB-mediated forward signaling","Regulation of PTEN stability and 
activity","Interleukin-2 signaling","Interleukin-15 signaling","Truncations of AMER1 destabilize the destruction complex","Regulation of IFNA signaling","Sema4D in semaphorin signaling","Centrosome ma
turation","Loss of function of MECP2 in Rett syndrome","Signalling to ERKs","Interleukin-1 signaling","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","SMAD2/3 Phosphorylation Mot
if Mutants in Cancer","EGFR Transactivation by Gastrin","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated 
activation of RAS signaling","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Replication of the SARS-CoV-1 genome","FCGR3A-mediated phagocytosis","The phototransductio
n cascade","Activation of AMPK downstream of NMDARs","PI3K Cascade","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated TLR4 signaling","Nef-
mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Sema4D induced cel
l migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Signalling to RAS","Nuclear En
velope (NE) Reassembly","Regulation of TP53 Activity through Acetylation","Long-term potentiation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK target
s/ Nuclear events mediated by MAP kinases","RSK activation",Inactivation,"recovery and regulation of the phototransduction cascade","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elo
ngation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","APC:Cdc20 mediated degradation of cel
l cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","p38MAPK events","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated h
uman TAK1","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","CREB phosphorylation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","Activation o
f the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by ERB
B2","Downregulation of ERBB2 signaling","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CDK6,CDK7,CDK8,CDK9,EGFR,PYGM}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{SCHEMBL1648766,"Flavopiridol hydrochloride",131740-09-5,131740095,"Alvocidib hydrochloride","Flavopiridol HCl","Alvocidib HCl","HL 275","HMR 1275",UNII-D48MS3A6N9,UNIID48MS3A6N9,"Flavopiridol (Alvoci
dib) HCl",D48MS3A6N9,"Alvocidib hydrochloride (USAN)",Flavopi,S2679}

> <pdid>
PD003362

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{67107845,9910986}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -3.2310   -1.9430    0.0000 C   0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 C   0  0
   -5.5470   -4.7092    0.0000 O   0  0
   -7.1319   -2.6499    0.0000 N   0  0
   -8.3218   -3.5645    0.0000 C   0  0
   -9.7093   -2.9945    0.0000 C   0  0
  -10.8968   -3.9110    0.0000 C   0  0
  -10.6968   -5.3976    0.0000 C   0  0
   -9.3094   -5.9677    0.0000 C   0  0
   -8.1219   -5.0512    0.0000 C   0  0
   -6.7345   -5.6213    0.0000 C   0  0
  -11.8842   -6.3141    0.0000 C   0  0
   -9.9094   -1.5079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  1  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17880

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
ML213

> <ctcr_id>
12255

> <supplier_cmpd_id>
T4030

> <smiles>
C12C(CC(CC1)C2)C(=O)Nc1c(cc(cc1C)C)C

> <pd_targets>
{KCNQ4,KCNQ3,KCNQ5,KCNQ2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Voltage gated Potassium channels"}

> <broad_targets>
{KCNQ4}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{ML213,489402-47-3,489402473,"ML 213",N-mesitylbicyclo(2.2.1)heptane-2-carboxamide,Nmesitylbicyclo(2.2.1)heptane2carboxamide,ML-213,C17H23NO,CHEMBL1703636,"N-(2,4,6-trimethylphenyl)bicyclo(2.2.1)hepta
ne-2-carboxamide","N(2,4,6trimethylphenyl)bicyclo(2.2.1)heptane2carboxamide","N-(2,4,6-trimethylphenyl)bicyclo(2.2.1)heptane-3-carboxamide","N(2,4,6trimethylphenyl)bicyclo(2.2.1)heptane3carboxamide",N
-(2,N(2,4,6-trimethylph,6trimethylph,T4030}

> <pdid>
PD015937

> <targets>
{"Kv7.2 (KCNQ2) channels","Kv7.4 (KCNQ4) channels"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{3111211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1969    1.5004    0.0000 C   0  0
   -6.4959    2.2504    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8102   -3.8625    0.0000 C   0  0
   -3.3444   -5.2884    0.0000 C   0  0
   -1.8444   -5.2860    0.0000 C   0  0
   -1.3832   -3.8587    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  3  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 23 29  1  0
 29 16  1  0
 29 30  2  3
 30 13  1  0
 11 31  1  0
 31 32  2  3
 32  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17881

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
ON123300

> <ctcr_id>
11657

> <supplier_cmpd_id>
T6920

> <smiles>
CN1CCN(CC1)C1=CC=C(NC2=NC=C3C=C(C#N)C(=O)N(C4CCCC4)C3=N2)C=C1

> <pd_targets>
{FLT3,FYN,CSF1R,NUAK1,ABL1,CCNA2,CDK2,CCND1,CDK4,FGFR1,PDGFRB,PIK3CD,CDK6,CCNE1,CCNT1,CDK9,CCNB1,CDK1,CDK5,CDK5R1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family
","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Abl family","CMGC protein kinase CDK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase SrcA","CAMK protein kinase Nua
K subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","TK: Tyrosine kinase","CAMK-like (CAMK
L) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Signaling by Insulin receptor","HIV Infection","Generi
c Transcription Pathway","Leishmania infection","Signaling by FGFR in disease","PIP3 activates AKT signaling","Signaling by Interleukins","Insulin receptor signalling cascade","Host Interactions of HI
V factors","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","Parasite infection","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network",Interleukin-3,"
Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Leishmania phagocytosis","FGFR1 mutant rece
ptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin receptor SHC signaling","PI3K Cascade","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation
","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{CDK4,NUAK1,PDGFRB}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{DB-100781,DB100781,A12584,Q27287291,ON123300,1357470-29-1,1357470291,ON-123300,UNII-QJ8RO3296G,UNIIQJ8RO3296G,QJ8RO3296G,CHEMBL3115681,"ON 123300",SCHEMBL10050883,BCP19186,EX-A1111,EXA1111,BDBM504475
12,MFCD28411414,NSC802100,s8161,AKOS030526450,ZINC103269269,CCG-268995,CCG268995,CS-5570,CS5570,NSC-802100,T6920}

> <pdid>
PD071531

> <targets>
{CDK,AMPK}

> <classes>
{Cell Cycle/Checkpoint,Cell Cycle/DNA Damage,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{56649281}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17882

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
4-Aminopyridine

> <ctcr_id>
4866

> <supplier_cmpd_id>
T0817

> <smiles>
Nc1ccncc1

> <pd_targets>
{TSHR,MAPT,LEF,KCNC2,KCNA1,KCNC1,LMNA,MAPK1,CYP2D6,KMT2A,MEN1,TRPV2,KCNB1,KCND2,KCNA5,KCNA7,KCNA2,KCNJ13,KCNA4,KCNC3,KCND1,KCND3,KCNB2,KCNA10,KCNA3,KCNA6,KCNC4,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH
2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Ion channel","Other nuclear protein","Epigenetic regulator",Protease,"Family A G protein-coupled receptor","Voltage-gated ion channel",Kinase,"Cy
tochrome P450",Reader,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Potassium channels","Protein Kinase","Cytochrome P450 family 2",Bromodomain,"Transient receptor potenti
al channel","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 2D","Inwardly rectifyi
ng potassium channel","Cysteine protease C1A family","Metallo protease M34 family","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Cytochrome P450","Glycoprotein hormone receptors","Potassium channels","CMGC: Conta
ining CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","Transient Receptor Potential channels","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)"
,"Inwardly rectifying potassium channels","ERK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Cell Cycle","Immune System","Transport of small molecules","Muscle contraction","Infectious disease","Transmission across Chemical Synapses","Integration of ener
gy metabolism","Potassium Channels",Mitotic,"Innate Immune System","Biological oxidations","Ion channel transport","Cardiac conduction","Leishmania infection","Neurotransmitter receptors and postsynap
tic signal transmission","Uptake and actions of bacterial toxins","Regulation of insulin secretion","Voltage gated Potassium channels","M Phase","Toll-like Receptor Cascades","Phase I - Functionalizat
ion of compounds","Stimuli-sensing channels","Phase 1 - inactivation of fast Na+ channels","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Uptake and 
function of anthrax toxins","Glucagon-like Peptide-1 (GLP1) regulates insulin secretion","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate
 type","TRP channels","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane",Xenobi
otics,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","MAP kinase activation","CYP2E1 reactions","Initiation of N
uclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNJ13,KCNJ5,KCNQ1
,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{4-aminopyridine,4aminopyridine,504-24-5,504245,pyridin-4-amine,pyridin4amine,Fampridine,4-Pyridinamine,4Pyridinamine,Dalfampridine,4-Pyridylamine,4Pyridylamine,p-Aminopyridine,pAminopyridine,Avitrol,
4-AP,4AP,gamma-Aminopyridine,gammaAminopyridine,Ampyra,"Avitrol 200","Pyridine, 4-amino-","Pyridine, 4amino","Amino-4 pyridine","Amino4 pyridine","Pimadin (free base)","Compound 1861",T0817,1501130,4-
Aminopyridine,FAMPRIDINE}

> <pdid>
PD001882

> <targets>
{}

> <classes>
{"K channel blocker; multiple sclerosis therapy"}

> <pubchem_cids>
{1727}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    4.6379    5.2745    0.0000 Br  0  0
    4.3480    3.8028    0.0000 C   0  0
    5.4777    2.8159    0.0000 C   0  0
    5.1878    1.3442    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    2.9286    3.3180    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 13  1  0
  8 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17883

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
KenPaullone

> <ctcr_id>
489

> <supplier_cmpd_id>
T2247

> <smiles>
Brc1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1

> <pd_targets>
{MARK3,CCNB1,CDK1,ALDH1A1,KMT2A,MEN1,TP53,HTT,CYP2D6,GMNN,CDC42BPA,PLK4,LIMK1,CDC7,FLT4,CDK2,GSK3B,SRC,AURKB,CCNA1,CCNA2,CHEK1,CDK5,CDK5R1,CSNK2A1,CHEK2,MAPT,CHRM1,CYP1A2,ABL1,MARK2,FLT1,LCK,MAPK3,NFK
B1,RAB9A,SMN1,NPC1,THPO,DYRK1A,LMNA,CCNB2,CCNB3,PFMRK,PIM1,PDPK1,STK3,KDR,TSHR,HIF1A,CYP3A4,AURKA,LYN,MAPK1,THRB,NFO,RORC,BLM,CSF1R,NIN,GSK3A,ROCK2,KDM4E,PYK,FYN,HSD17B10,PMP22,PKM,CYP2C9,FLT3,ROCK1,M
TOR,CCNT1,CDK9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Unclassified protein","Other cytosolic protein","Membrane receptor",Transporter,"Other nuclear protein",Kinase,Protease,Oxidoreductase,Reader,"Cy
tochrome P450","Family A G protein-coupled receptor",Hydrolase,"Nuclear receptor",Eraser,Transferase,"Protein Kinase","Cysteine protease",Bromodomain,"Cytochrome P450 family 2","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine deme
thylase","CAMK protein kinase group","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2D","AGC protein kinase group","Other protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Monoamine receptor","Cytochrome P450 family 1A","Tudor domain","STE protein kinase group","Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor s
ubfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK protein kinase CAMK1 family","CMGC prot
ein kinase CDK family","Cysteine protease C1A family","Cytochrome P450 2D6","AGC protein kinase DMPK family","Other protein kinase PLK family","TKL protein kinase LISK family","Other protein kinase CD
C7 family","Tyrosine protein kinase VEGFR family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Other protein kinase AUR family","Other protein kinase CK2 family","CAMK protei
n kinase RAD53 family","Acetylcholine receptor","Cytochrome P450 1A1","Tyrosine protein kinase Abl family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CAMK protein kinase PIM 
family","AGC protein kinase PDK1 subfamily","STE protein kinase STE20 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group 
F member 3","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C9","Atypical protein kinase PIKK family","CAMK protein kinase MARK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein ki
nase GEK subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily","CMGC protein kinase Dyrk1 subfamily","STE 
protein kinase MST subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase FRAP subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Nuclear hormone receptors","Chromatin
 modifying enzymes","2.7.1.40 Pyruvate kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP2 family: drug metabolising subset","AGC: Containing PKA",PKG,"PKC families","Receptor kinases"
,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP1 family","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases","Glycoprotein hormone receptors","CYP3 family","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases",Atypical,"CAMK-like (CAMKL) family","DM
PK family","Other protein kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (
MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","PIM family","PDK1 family","STE20 family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","
MARK subfamily","GEK subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","CDC7 family","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","GSK subfamily","Non-receptor tyrosi
ne kinases (nRTKs)","Aurora kinase (Aur) family","CHK1 subfamily","Casein kinase 2 (CK2) family","ERK subfamily","CDK5 subfamily","Dyrk1 subfamily","MST subfamily","Rho kinase","FRAP subfamily","LIMK 
subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Developmental Biology","Signal Transduction","DNA Repair","Neuronal System","Immune System","Metabolism of RNA","Transport of small 
molecules",Hemostasis,"Cellular responses to external stimuli","Metabolism of proteins","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Cell
 Cycle Checkpoints","RNA Polymerase II Transcription",Mitotic,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","DNA Double-Strand Break Repair","Transmission 
across Chemical Synapses","Signaling by GPCR","Innate Immune System","Cytokine Signaling in Immune system","Signaling by Rho GTPases","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remod
eling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Hippo","Cellular responses to stress","Metabolism of lipids","Post-translational protein modification","Metabolism
 of amino acids and derivatives","Metabolism of carbohydrates","Oncogenic MAPK signaling","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Mito
tic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Axon guidance","Signaling by VEGF","SARS-CoV Infections","Signaling by NTRKs","M Phase","Homology Directed Repair","Neurotransmitter recepto
rs and postsynaptic signal transmission","GPCR ligand binding","Leishmania infection","HIV Infection","Toll-like Receptor Cascades","Signaling by Interleukins","Rho GTPase cycle","snRNP Assembly","Pla
sma lipoprotein clearance","Platelet Aggregation (Plug Formation)","FLT3 signaling in disease","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"B
ranched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Glucose metabolism","Signaling by Insulin receptor","Regulation of mitotic cell cycle","Signaling
 by RAS mutants","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","G1/S Transition","G2/M Transition"
,"Semaphorin interactions","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Signaling by NTRK1 (TRKA)","Mitotic Metaphase and Anaphase","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Parasite infection","Host Interactions of H
IV factors","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","RHOBTB GTPase Cycle","LDL clearance","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway
","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","T
ranscriptional regulation by RUNX3","Transcriptional Regulation by VENTX",Glycolysis,"Insulin receptor signalling cascade","APC/C-mediated degradation of cell cycle proteins","Signaling downstream of 
RAS mutants","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity",Xenobiotics,"Activation of the pre-replicative complex","Centrosome maturation","Sema4D in semaphorin 
signaling","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","Signalling to ERKs","Mitotic Anaphase","HDR through H
omologous Recombination (HRR)","Post NMDA receptor activation events","Amine ligand-binding receptors","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 
cascade initiated on plasma membrane","Interleukin-1 signaling","RHOBTB3 ATPase cycle","STAT5 activation downstream of FLT3 ITD mutants","VEGFR2 mediated cell proliferation","Anti-inflammatory respons
e favouring Leishmania parasite infection","Biosynthesis of maresins","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","Activatio
n of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Stabilization of p53","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","
Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Signalling to RAS","Separation of Sister Chromatids","Ho
mologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Phosphorylation","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aromatic amines can be N
-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","MAP3K
8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","FCGR3A-mediated IL10 synthesis"
,"Nef and signal transduction","PI3K Cascade","APC/C:Cdc20 mediated degradation of mitotic proteins","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","Regulatio
n of TP53 Degradation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Ini
tiation of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated
 degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CCNB1,CDK1,CDK5,GSK3B}

> <broad_moa>
{"CDK inhibitor","glycogen synthase kinase inhibitor"}

> <synonyms>
{kenpaullone,142273-20-9,142273209,9-Bromopaullone,9Bromopaullone,"NSC 664704","9-Bromo-7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one","9Bromo7,12dihydroindolo(3,2d)(1)benzazepin6(5H)one",NSC-66470
4,NSC664704,9-Bromopaullone;NSC-664704,9Bromopaullone;NSC664704,"9-bromo-7,12-dihydrobenzo(2,3)azepino(4,5-b)indol-6(5H)-one","9bromo7,12dihydrobenzo(2,3)azepino(4,5b)indol6(5H)one",Indolo(3,2-d)(1)be
nz,2d)(1)benz,T2247,"EMD 422000",EI-310,KenPaullone,422000,Kenpaullone}

> <pdid>
PD002702

> <targets>
{CDK,GSK-3beta}

> <classes>
{}

> <pubchem_cids>
{3820}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 N   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.8799   -4.3364    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
  -10.2563   -5.3920    0.0000 O   0  0
  -11.7479   -5.2330    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    9.0967    0.7402    0.0000 O   0  0
    9.0945   -0.7598    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    9.0967    3.7463    0.0000 O   0  0
    9.0946    5.2463    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1963    5.9923    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 14  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  6
 24 23  1  1
 24  6  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
  4 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17884

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Reserpine

> <ctcr_id>
854

> <supplier_cmpd_id>
T0791

> <smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <pd_targets>
{ABCB1,SLC18A2,NORA,KDM4E,HSD17B10,ALDH1A1,PMP22,MAPK1,NPSR1,TSHR,NFO,CASP1,LMNA,KMT2A,MEN1,CHRM1,POLB,SLC18A1,ALOX15,GMNN,NS1,LEF,THPO,HBB,ABCB11,SCN1A,SCN2A,SCN3A,L3MBTL1,BLM,ABCG2,MAPT,CYP3A4,CASP7
,ABCB1B,ABCB1A,ABCC2,OPRM1,ALD}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Epigenetic regulator",Enzyme,"Membrane receptor","Other nuclear protein","Secreted protein","Ion channel","Other cytosolic protein","Primary active transporter","E
lectrochemical transporter",Eraser,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,Protease,Reader,"Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","SLC super
family of solute carriers","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Small molecule receptor (family A GPCR)","Metallo protease","Voltag
e-gated sodium channel","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","ABCB subfamily","SLC18 family of vesicular amine transporters","Jumonji domain-containing","CMGC protein ki
nase group","Short peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease CD clan","Monoamine receptor","Metallo protease MAE clan","MBT domain","ABCG subfamily","Cytochrome P450
 family 3A","ABCC subfamily","CMGC protein kinase MAPK family","Neuropeptide receptor","Cysteine protease C14 family","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Opio
id receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Pepti
dases and proteinases","Eicosanoid turnover","Cytochrome P450","ABCB subfamily","SLC18 family of vesicular amine transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","Acetylcholine receptors (muscarinic)",Lipoxygenases,"ABCG subfamily","CYP3 family","ABCC subfamily","O
pioid receptors","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","DNA Repair","Transport of small molecules",Hemostasi
s,"Programmed Cell Death","Abacavir transport and metabolism","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidations","Nervous system development","
Innate Immune System","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Signaling by GPCR","Base Excision Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Platelet 
activation","signaling and aggregation","DNA Double-Strand Break Repair",Apoptosis,"Disorders of transmembrane transporters","Abacavir transmembrane transport","Neurotransmitter release cycle","Branch
ed-chain amino acid catabolism","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Leishmania infection","Generi
c Transcription Pathway","M Phase","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of specializ
ed proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Metabolism of ster
oids","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apoptosis","ABC transporter disorders","GPCR downstream signalling","Dopamine 
Neurotransmitter Release Cycle","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DPA-derived S
PMs","G1/S Transition","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA re
ceptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Defective ABCC2 causes DJS","G alpha (i) signalling events","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Amine ligand-binding receptors","PCNA-Dependent L
ong Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","HDR through Homologous
 Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Opioid Signalling","MAP kinase activation","ADORA2B mediated anti-in
flammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Activation of caspases through apoptosome-mediated cleavage","G-protein activation","MAPK targets/ Nuclear events mediated by 
MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{reserpine,50-55-5,50555,Serpalan,Serpasil,Serpivite,Apoplon,Hypersil,Alserin,Elserpine,Hiserpia,Raunervil,Raupasil,Rausedil,Rausedyl,Rauwasedin,Reserpin,Serpanray,Resine,Rivasin,Sandril,Serpate,(-)-R
eserpine,()Reserpine,Rau-Sed,RauSed,Ascoserpina,Austrapine,Bioserpine,E,T0791,1500526,Prestw-875,Reserpine,RESERPINE}

> <pdid>
PD001766

> <targets>
{Autophagy,Monoamine Transporter}

> <classes>
{antihypertensive,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17885

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
2-Chloropyrazine

> <ctcr_id>
3099

> <supplier_cmpd_id>
T2193

> <smiles>
Clc1cnccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CHLOROPYRAZIN,2-Chloropyrazine,2Chloropyrazine,14508-49-7,14508497,Chloropyrazine,"Pyrazine, chloro-","Pyrazine, chloro","pyrazine, 2-chloro-","pyrazine, 2chloro",2-chloro-pyrazine,2chloropyrazine,"2
-chloro pyrazine","2chloro pyrazine",MFCD00006124,"2-Chloropyrazine, 98","2Chloropyrazine, 98",chioropyrazine,chloropyrazin,chloro-pyrazine,chloropyrazine,3-chloropyrazine,3chloropyrazine,5-chloropyra
zine,5chloropyrazine,T2193,Prestw-1087}

> <pdid>
PD045793

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73277}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4908   -3.7717    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 N   0  0
    1.2731   -8.2489    0.0000 S   0  0
   -0.0221   -7.4921    0.0000 C   0  0
    1.2648   -9.7488    0.0000 O   0  0
   -0.0300   -8.9919    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17886

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
Amsacrine

> <ctcr_id>
3071

> <supplier_cmpd_id>
T1206

> <smiles>
COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24

> <pd_targets>
{CYP3A4,HSD17B10,AOX1,CHRM1,CYP2D6,KCNH2,TOP2A,THPO,CASP1,CYP1A2,TOP2B,STAT6,CASP7,HIF1A,LEF,TSHR,TP53,LMNA,KDM4E,KMT2A,GLA,NFO,HPGD,GMNN,ALDH1A1,PMP22,BLM,RORC,GFER,MAPT,RAD52,RECQL,NPSR1,APEX1,ABCC4
,MTOR,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Unclassified protein","Transcription factor","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Transporter,"Cytochrome P450",Oxidoredu
ctase,"Family A G protein-coupled receptor","Voltage-gated ion channel",Isomerase,Protease,Eraser,Reader,Hydrolase,"Nuclear receptor","Primary active transporter",Kinase,"Electrochemical transporter",
"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Potassium channels","Cysteine protease","Cytochrome P450 family 1","Metallo protease","Peptide receptor
 (family A GPCR)","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Mono
amine receptor","Cytochrome P450 family 2D","Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 1A","Metallo protease MAE clan","Glycohormone receptor","Jumonji domai
n-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","ABCC subfamily","Atypical protein kinase group","SLC22 family of organic cation and anion transpo
rters","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 2D6","Cysteine protease C14 family","Cytochrome P450 1A1","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 gro
up F member 3","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","DNA topoisomerases","Peptidases and proteinases","T
ranscription factors","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","SLC superfamily of solute carrie
rs","CYP3 family","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Potassium channels","CD: Cysteine (C) Peptidases","CYP1 family","STAT transcription factors","Glycopro
tein hormone receptors","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","Prostaglandin synthases","1F. Retinoic acid-related orphans","Neuropeptide S receptor","ABCC subf
amily",Atypical,"SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels","C14: Caspase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic catio
n transporters (OCT)","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Muscle contraction","Cell Cycle",Hemostasis,"Gene expression (Transcription)","Metabolism of proteins","Immune System","Programmed Cell Death","Cellular responses to
 external stimuli",Disease,"Developmental Biology","DNA Repair","Protein localization","Neuronal System","Transport of small molecules","Metabolism of lipids","Metabolism of amino acids and derivative
s","Metabolism of vitamins and cofactors","Signaling by GPCR","Biological oxidations","Cardiac conduction",Mitotic,"Platelet activation","signaling and aggregation","RNA Polymerase II Transcription","
Post-translational protein modification","Innate Immune System",Apoptosis,"Cellular responses to stress","Infectious disease","Cell Cycle Checkpoints","Nervous system development","DNA Double-Strand B
reak Repair","Mitochondrial protein import","Transmission across Chemical Synapses","Base Excision Repair","SLC-mediated transmembrane transport","Biosynthesis of specialized proresolving mediators (S
PMs)","Branched-chain amino acid catabolism","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Phase I - Functionalization of compounds","Phase 3 - rapid repolarisation","Mit
otic G1 phase and G1/S transition","Platelet Aggregation (Plug Formation)","Generic Transcription Pathway",SUMOylation,"Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis",
"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Leishmania infection","G1/S DNA Damage Checkpoints","M Phase","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Response to elevated platelet cytosolic 
Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like recepto
rs)","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","STING mediated induction of host immune response
s","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","p5
3-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Glycosphingolipid metabolism","G1/S Transition","Ethanol oxidation","HDR through Homolog
ous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleoti
de patch replacement pathway","Platelet degranulation","Organic cation/anion/zwitterion transport","Biosynthesis of maresins","Amine ligand-binding receptors",Xenobiotics,"Transcription of E2F targets
 under negative control by DREAM complex","TP53 Regulates Transcription of Cell Death Genes","SUMOylation of DNA replication proteins","STAT6-mediated induction of chemokines","Cytochrome c-mediated a
poptotic response","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte diffe
rentiation and platelet function","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cel
l Migration","Post NMDA receptor activation events","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","Organic cation transport
","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Nuclear Envelope (NE) Reassem
bly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiatio
n of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{KCNH2,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{amsacrine,51264-14-3,51264143,m-AMSA,mAMSA,Amsidine,Amsidyl,Acridinylanisidide,Amsacrina,Amsacrinum,Lamasine,Amekrin,Amsine,"Acridinyl Anisidide",4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide,
4'(9Acridinylamino)3'methoxymethanesulfonanilide,4'-(9-Acridinylamino)methanesulfon-m-anisidide,4'(9Acridinylamino)methanesulfonmanisidide,SN-11841,SN11841,T1206,NSC249992,"NSC 249992",Amsacrine,M-AMS
A}

> <pdid>
PD001019

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2179}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    8.4409    8.0597    0.0000 C   0  0
    7.3462    7.0342    0.0000 N   0  0
    7.6873    5.5735    0.0000 C   0  0
    5.9097    7.4689    0.0000 C   0  0
    4.8143    6.4429    0.0000 C   0  0
    3.3778    6.8776    0.0000 C   0  0
    2.2825    5.8516    0.0000 C   0  0
    2.6236    4.3909    0.0000 O   0  0
    0.8460    6.2863    0.0000 N   0  0
   -0.2494    5.2602    0.0000 C   0  0
   -1.6857    5.6926    0.0000 C   0  0
   -2.7783    4.6650    0.0000 C   0  0
   -2.4347    3.2048    0.0000 C   0  0
   -0.9983    2.7725    0.0000 C   0  0
    0.0943    3.8002    0.0000 C   0  0
   -3.5259    2.1743    0.0000 C   0  0
   -4.9629    2.6043    0.0000 O   0  0
   -3.1799    0.7139    0.0000 N   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -6.7976   -0.9222    0.0000 C   0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1012   -5.9552    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 32  1  0
 40 35  1  0
 29 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17887

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
THZ1

> <ctcr_id>
11616

> <supplier_cmpd_id>
T3664

> <smiles>
CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1c[nH]c2ccccc12)Cl

> <pd_targets>
{CCNK,CDK12,CDK13,CDK7,CCNT1,CDK9,CCNH,MNAT1,IGF1R,INSR,MAP3K11,MAPK8,TBK1,TYK2,CDK5,CDK1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","Tyrosine protein kinase 
InsR family","TKL protein kinase MLK family","CMGC protein kinase MAPK family","Other protein kinase IKK family","Tyrosine protein kinase JakA family","CMGC protein kinase CDK7 subfamily","CMGC protei
n kinase CDK9 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Cyclin-dependent kinase (CDK) family","TK: Tyrosine kinase","TKL: Ty
rosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","CDK7 subfamily","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","JNK subfamily","I
KK family","Non-receptor tyrosine kinases (nRTKs)","Type II RTKs: Insulin receptor family","MLK subfamily","Janus kinase (JakA) family","CDK5 subfamily","CDK1 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Infectious disease","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Diseases of signal transduction by growth f
actor receptors and second messengers","Innate Immune System","Cytokine Signaling in Immune system","HIV Infection","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","PIP3 activates 
AKT signaling","Oncogenic MAPK signaling","Toll-like Receptor Cascades","Interferon Signaling","HIV Life Cycle","IGF1R signaling cascade","Negative regulation of the PI3K/AKT network","Signaling by RA
S mutants","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Interferon alpha/beta signaling","Late Phase of HIV Life Cycle","IRS-related events triggered by IGF1R",PI5P,"PP
2A and IER3 Regulate PI3K/AKT Signaling","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Regulation of IFNA signaling","Transcripti
on of the HIV genome","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 medi
ated by TBK1/IKK epsilon","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat","Gene 
expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","Regulation of mitotic cell cycle","Transcriptional Regulation by TP53","APC/C-mediat
ed degradation of cell cycle proteins","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation
","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle c
heckpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CDK7}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{THZ1,1604810-83-4,1604810834,THZ-1,HY-80013,HY80013,CHEMBL3603847,"1604810-83-4 (free base)","1604810834 (free base)","CDK7 inhibitor","THZ1 free base","THZ1 (free base or salt)",GTPL8052,SCHEMBL1497
9765,SCHEMBL18229934,AOB6457,EX-A802,EXA802,BCP10167,BDBM50110178,NSC825089,AKOS026674118,ZINC14998497,T3664}

> <pdid>
PD003262

> <targets>
{CDK,CDK7}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{73602827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   14.1698   -8.6406    0.0000 Br  0  5
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17888

> <plate>
PLATE 005

> <well>
D12

> <supplier_cmpd_name>
Domiphen Bromide

> <ctcr_id>
4320

> <supplier_cmpd_id>
T6477

> <smiles>
[Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1

> <pd_targets>
{ALDH1A1,MAPK1,CYP3A4,LMNA,HIF1A,HTT,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein",Oxidoreductase,Kinase,"Cytochrome P450",Protease,Transferase,"Protein Kinase","Cytochrome P450 family 3","Cysteine proteas
e","CMGC protein kinase group","Cytochrome P450 family 3A","Cysteine protease CA clan","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC protein kinase ERK1"
}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Biological oxidations","Innate Immune System","Metabolism of lipids",Mitotic,"Cellu
lar responses to stress","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase
","Cellular response to hypoxia","Generic Transcription Pathway","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Mitotic Anaphase","Regu
lation of MECP2 expression and activity","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiati
on of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"domiphen bromide",538-71-6,538716,"Domiphen (bromide)","Phenododecinium bromide","1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide","1Dodecanaminium, N,NdimethylN(2phenoxyethyl), bromide"
,"N,N-dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium bromide","N,NdimethylN(2phenoxyethyl)dodecan1aminium bromide",UNII-R4CY19YS7C,UNIIR4CY19YS7C,MFCD00011769,R4CY19YS7C,Bradasol,Fung,T6477,S4186,"Domip
hen Bromide"}

> <pdid>
PD013949

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17889

> <plate>
PLATE 005

> <well>
D13

> <supplier_cmpd_name>
NU2058

> <ctcr_id>
11617

> <supplier_cmpd_id>
T3186

> <smiles>
C1CCC(CC1)COc1nc(nc2c1[nH]cn2)N

> <pd_targets>
{CDK5,CCNB1,CDK1,CCNA1,CCNA2,CDK2,CCNB2,CCNB3,AMPC,DYRK1A,MAPK3,MAP3K5,CLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Hydrolase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","S
TE protein kinase STE11 family","CMGC protein kinase CLK family","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Cyclin-dependent kinase (CDK) family","Dual-specif
icity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinases (MAP kinases)","STE11 family","CLK family","CDK5 subfamily","CDK1 subfamily","Dyrk1 subfamily","ER
K subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System","Cellular responses to external stimuli","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Cellular responses to stress"
,"Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","Cellular Senescence","Transcriptional Regulation by TP53","G0 
and Early G1","APC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Oxidative Stress Induced Senescence","Regulation of TP53 Activity","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","A
PC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cy
cle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CCNA2,CDK2}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{nu2058,161058-83-9,161058839,"6-O-CYCLOHEXYLMETHYL GUANINE","6OCYCLOHEXYLMETHYL GUANINE",6-(cyclohexylmethoxy)-9H-purin-2-amine,6(cyclohexylmethoxy)9Hpurin2amine,2-amino-6-((cyclohexylmethyl)oxy)puri
ne,2amino6((cyclohexylmethyl)oxy)purine,NU-2058,NU2058,"NU 2058","9H-Purin-2-amine, 6-(cyclohexylmethoxy)-","9HPurin2amine, 6(cyclohexylmethoxy)",O6-Cyclohexylmethylguanine,O6Cyclohexylmethylguanine,C
HEMBL269881,MFCD05664734,2-ami,2ami,T3186}

> <pdid>
PD008359

> <targets>
{CDK1,CDK2,"Topo II"}

> <classes>
{"Cell Cycle/Checkpoint","DNA Damage/DNA Repair"}

> <pubchem_cids>
{4564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17890

> <plate>
PLATE 005

> <well>
D14

> <supplier_cmpd_name>
Propafenone

> <ctcr_id>
1674

> <supplier_cmpd_id>
T0866

> <smiles>
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

> <pd_targets>
{LMNA,CYP3A4,ADRB1,ADRB2,KCNA5,KCNH2,ABCB11,ABCB1,ADRA1B,ADRA1A,PMP22,KMT2A,MEN1,HTR1A,HTR2B,HTR2C,HTR6,KCNK3,SLC22A1,SLC6A2,CACNA1C,SLC6A3,SCN5A,CYP1A2,ADRB3,HTR2A,SIGMAR1,KCNK2,MTOR,CYP2D6,ABCC9,KCN
J11,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A,NPSR1,NFO,CHRM1,HIF1A,THPO,TSHR,TP53}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Unclassified protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion c
hannel","Primary active transporter",Reader,"Electrochemical transporter",Kinase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Potassium channels","ATP-binding cassette",Bromod
omain,"SLC superfamily of solute carriers","Voltage-gated calcium channel","Voltage-gated sodium channel","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family
 3A","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Two-pore domain potassium channel","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter transpo
rter family","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 family 2D","Inwardly rectifying potassium channel","Cytochrome P450 3A4","Adrenergic receptor","Serotonin rece
ptor","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor",Hydrolase,"Peptide receptor (family A GPCR)","Sh
ort peptide receptor (family A GPCR)","Glycohormone receptor","Neuropeptide receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","SLC super
family of solute carriers","Sigma receptors","Kinases (EC 2.7.x.x)","CYP3 family",Adrenoceptors,"Potassium channels","ABCB subfamily","5-Hydroxytryptamine receptors","SLC22 family of organic cation an
d anion transporters","SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Voltage-gated sodium channels","CYP1 family",Atypical,"CYP2 family: drug metabolising subset","Voltag
e-gated potassium channels","Two P domain potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRA
P subfamily","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Neuronal System","Muscle contraction","Signal Transduction","Developmental Biology","Transport of small molecules","Gene expression (Transcription)",Mitotic,"Metaboli
sm of lipids","Infectious disease","Potassium Channels","Cardiac conduction","Abacavir transport and metabolism","Signaling by GPCR","Nervous system development","SLC-mediated transmembrane transport"
,"Disorders of transmembrane transporters","Biological oxidations","RNA Polymerase II Transcription","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Volta
ge gated Potassium channels","Phase 3 - rapid repolarisation","Metabolism of steroids","Abacavir transmembrane transport","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myel
ination","Tandem pore domain potassium channels","Transport of bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","Axon guidance","Phase I - Functionalization o
f compounds","SARS-CoV Infections","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Bile acid and bile sal
t metabolism","Class A/1 (Rhodopsin-like receptors)","TWIK-releated acid-sensitive K+ channel (TASK)","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthostatic intolerance (OI)"
,"NCAM signaling for neurite out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Potential therapeutics f
or SARS","TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","Mitotic Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection"
,"Synthesis of bile acids and bile salts","Amine ligand-binding receptors","Organic cation transport","NCAM1 interactions","Interaction between L1 and Ankyrins",Xenobiotics,"Regulation of TP53 Activit
y","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholestero
l",Adrenoceptors,"Serotonin receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Initiation of Nuclear Enve
lope (NE) Reformation","Regulation of TP53 Degradation","Cellular responses to external stimuli",Hemostasis,"Cellular responses to stress","Platelet activation","signaling and aggregation","Cell Cycle
 Checkpoints","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Depen
dent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Muscarinic acetylcholine receptors","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADRB1,ADRB2,KCNA5,KCNH2}

> <broad_moa>
{antiarrhythmic}

> <synonyms>
{propafenone,54063-53-5,54063535,Rythmol,Propafenona,Propafenonum,"Propafenonum (INN-Latin)","Propafenonum (INNLatin)","Propafenona (INN-Spanish)","Propafenona (INNSpanish)",GNF-Pf-4594,GNFPf4594,1-(2
-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone,1(2(2Hydroxy3(propylamino)propoxy)phenyl)3phenyl1propanone,1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpro,1(2(2hydroxy3(prop
ylamino)propoxy)phenyl)3phenylpro,T0866,S2500,SAM002564228,Propafenone,"Propafenone HCl",CPD001453705}

> <pdid>
PD002872

> <targets>
{"Sodium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{4932}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    3.8788   -9.7579    0.0000 C   0  0
    3.8809   -8.2579    0.0000 N   0  0
    2.5826   -7.5048    0.0000 C   0  0
    1.2823   -8.2526    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 C   0  0
    2.6531    3.1237    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1884    2.6409    0.0000 C   0  0
   -4.6235    3.0601    0.0000 C   0  0
   -4.9782    4.5176    0.0000 C   0  0
   -3.8933    5.5535    0.0000 C   0  0
   -3.9375    7.0521    0.0000 N   0  0
   -2.5251    7.5572    0.0000 C   0  0
   -2.1035    8.9967    0.0000 C   0  0
   -1.6082    6.3700    0.0000 O   0  0
   -2.4538    5.1320    0.0000 C   0  0
   -2.0991    3.6745    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1954   -3.0153    0.0000 O   0  0
    6.4908   -3.7717    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 34 25  1  0
  8 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17891

> <plate>
PLATE 005

> <well>
D15

> <supplier_cmpd_name>
CC-671

> <ctcr_id>
12256

> <supplier_cmpd_id>
T4482

> <smiles>
CNC(=O)c6ccc(Nc2nc(OC1CCCC1)c5c(n2)ncc5c3ccc4nc(C)oc4c3)c(OC)c6

> <pd_targets>
{TTK,CAMKK2,DYRK1A,DYRK3,CLK2,MAPK10,MAPK8,MAPK9,PIP4K2C,PHKG1,DYRK1B,CLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Other protein kinase TTK family","Other protein kinase CAMKK family","
CMGC protein kinase DYRK family","CMGC protein kinase CLK family","CMGC protein kinase MAPK family","CAMK protein kinase PHk family","Other protein kinase Meta subfamily","CMGC protein kinase Dyrk1 su
bfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","CAMK: Calcium/calmodulin-dependent protein
 kinases","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)"
,"Phosphorylase kinase (PHK) family","TTK family","CAMKK family","Dyrk1 subfamily","Dyrk2 subfamily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Gene expression (Transcription)",Metabolism,"Transmission across Chemical Synapses",Mitotic,"RNA Polymerase II Transcription","Metabolism of carbohydrates","Neurotrans
mitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Glycogen metabolism","Activation of NMDA receptors and postsynaptic event
s","G0 and Early G1","Transcriptional Regulation by TP53","Glycogen breakdown (glycogenolysis)","Post NMDA receptor activation events","Regulation of TP53 Activity","Activation of AMPK downstream of N
MDARs","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C67,cc-671,cc671,1618658-88-0,1618658880,CC671,CHEMBL4062218,SCHEMBL16476100,"US9623028, Compound 38",BDBM317462,BCP29519,EX-A1868,EXA1868,NSC805746,"CC 671; CC671",CS-8218,CS8218,NSC-805746,HY-10870
9,HY108709,COC1=CC(C(=O)NC)=CC=C1NC1=NC(OC2CCCC2)=C(C(=CN2)C=3C=C4OC(C)=NC4=CC=3)C2=N1,CQ7,T4482,CC-671}

> <pdid>
PD088470

> <targets>
{CLK2,TTK}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{117881270}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 N   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 N   0  0
    0.0080   -6.0003    0.0000 C   0  0
    1.3071   -9.7503    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  4 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17892

> <plate>
PLATE 005

> <well>
D16

> <supplier_cmpd_name>
ICA069673

> <ctcr_id>
12257

> <supplier_cmpd_id>
T3959

> <smiles>
c1cc(c(cc1C(=O)Nc1cnc(nc1)Cl)F)F

> <pd_targets>
{KCNQ3,KCNQ5,KCNQ2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{KCNQ2,KCNQ3}

> <broad_moa>
{"voltage-gated potassium channel activator"}

> <synonyms>
{582323-16-8,582323168,"ICA 069673",ICA-069673,ICA069673,UNII-NCO5DC74G8,UNIINCO5DC74G8,"N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide","N(2chloropyrimidin5yl)3,4difluorobenzamide",NCO5DC74G8,CHEMB
L2047521,"N-(2-Chloro-5-pyrimidinyl)-3,4-difluorobenzamide","N(2Chloro5pyrimidinyl)3,4difluorobenzamide","N-(2-chloro-pyrimidin-5-yl)-3,4-difluoro-benzamide",N-,N,T3959}

> <pdid>
PD038694

> <targets>
{"KCNQ2/Q3 potassium channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{10149311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
   -7.7865   -6.0155    0.0000 S   0  0
   -7.7844   -7.5155    0.0000 O   0  0
   -9.0868   -5.2677    0.0000 O   0  0
   -9.0843   -6.7675    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 Cl  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  3
 23  3  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17893

> <plate>
PLATE 005

> <well>
D17

> <supplier_cmpd_name>
Indisulam

> <ctcr_id>
11865

> <supplier_cmpd_id>
T4321

> <smiles>
C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl

> <pd_targets>
{CA3,CA2,NCE103,CA12,CA1,CA4,CA9,CA5B,CYNT,MTCA1,MTCA2,CA7,CA6,CA5A,CA15,CA14,1272966}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Im
mune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA6,CA7,CA9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Indisulam,165668-41-7,165668417,E7070,E-7070,"N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N(3chloro1Hindol7yl)benzene1,4disulfonamide","N-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide",
"N(3Chloro1Hindol7yl)1,4benzenedisulfonamide",UNII-WJ98J3NM90,UNIIWJ98J3NM90,CHEMBL77517,"N1-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N1(3chloro1Hindol7yl)benzene1,4disulfonamide",WJ98J3NM9
0,4-N-(3-,4N(3,T4321}

> <pdid>
PD003513

> <targets>
{carbonic anhydrase,CDK,Carbonic Anhydrase}

> <classes>
{Metabolism,Cell Cycle/Checkpoint,Metabolic Enzyme/Protease}

> <pubchem_cids>
{216468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17894

> <plate>
PLATE 005

> <well>
D18

> <supplier_cmpd_name>
Hydrochlorothiazide

> <ctcr_id>
3072

> <supplier_cmpd_id>
T1449

> <smiles>
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl

> <pd_targets>
{CA14,CA4,CA13,CA7,CA5A,CA2,CA1,THRB,LMNA,CA12,1272966,CA9,CA5B,CA6,PMP22,APEX1,SLC12A3,KCNMA1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Lyase,"Nuclear receptor","Electrochemical transporter","Voltage-gated ion channel","Nuclear horm
one receptor subfamily 1","SLC superfamily of solute carriers","Potassium channels","Nuclear hormone receptor subfamily 1 group A","SLC12 family of cation-coupled chloride transporters","Calcium-activ
ated potassium channel","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Carbonic anhydrases","Nuclear hormone receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","1A. Thyroid hormone receptors","SLC1
2 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli","Developmental Biology","DNA Repair",Disease,Hemostasis,"Rever
sible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Post-translational protein modification",Mitotic,"Cellular responses to stress","Nervous sys
tem development","Base Excision Repair","Disorders of transmembrane transporters","Platelet homeostasis","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins",SUMOylatio
n,"M Phase","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","Nitric oxide stimulates
 guanylate cyclase","Interleukin-12 family signaling","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Resoluti
on of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 signaling","SUMOylation of intracellular receptor
s","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA9,KCNMA1,SLC12A3}

> <broad_moa>
{"thiazide diuretic"}

> <synonyms>
{hydrochlorothiazide,58-93-5,58935,HCTZ,Esidrix,Hypothiazide,Oretic,Dichlotiazid,Hidrotiazida,Hydrochlorothiazid,Hydrochlorthiazide,Hydrodiuretic,Hydrosaluric,Servithiazid,Aquarills,Aquarius,Dichlotri
de,Diclotride,Disalunil,Hypothiazid,Idrotiazide,M,T1449,SAM002554901,1500335,Prestw-9,Hydrochlorothiazide,CPD000035778,HYDROCHLOROTHIAZIDE}

> <pdid>
PD002304

> <targets>
{Potassium Channel,TGF-beta/Smad}

> <classes>
{diuretic,Membrane Transporter/Ion Channel,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{3639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -8.7009    3.2066    0.0000 O   0  0
   -9.0581    1.7498    0.0000 C   0  0
   -7.9742    0.7118    0.0000 N   0  0
   -6.5329    1.1306    0.0000 C   0  0
   -5.4481    0.0947    0.0000 C   0  0
   -4.0086    0.5162    0.0000 C   0  0
   -3.6538    1.9737    0.0000 C   0  0
   -2.2143    2.3984    0.0000 C   0  0
   -1.8614    3.8572    0.0000 N   0  0
   -0.4233    4.2837    0.0000 C   0  0
   -0.0736    5.7424    0.0000 C   0  0  2  0  0  0
    1.3661    6.1662    0.0000 N   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 N   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    5.7080    2.0239    0.0000 Cl  0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.0990    3.6745    0.0000 N   0  0
   -1.1621    6.7745    0.0000 C   0  0
   -2.6002    6.3480    0.0000 C   0  0
   -2.9498    4.8893    0.0000 C   0  0
   -1.1277    1.3643    0.0000 O   0  0
   -4.7387    3.0096    0.0000 C   0  0
   -6.1782    2.5880    0.0000 C   0  0
  -10.4993    1.3310    0.0000 C   0  0
  -11.5833    2.3690    0.0000 C   0  0
  -13.0245    1.9502    0.0000 C   0  0
  -14.1085    2.9882    0.0000 N   0  0
  -15.5489    2.5696    0.0000 C   0  0
  -13.7512    4.4451    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 19  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 18 28  2  3
 28 13  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31  9  1  0
  8 32  2  0
  7 33  1  0
 33 34  2  3
 34  4  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17895

> <plate>
PLATE 005

> <well>
D19

> <supplier_cmpd_name>
THZ531

> <ctcr_id>
11940

> <supplier_cmpd_id>
T4293

> <smiles>
O=C(NC1=CC=C(C(N2C[C@H](NC3=NC=C(Cl)C(C4=CNC5=C4C=CC=C5)=N3)CCC2)=O)C=C1)/C=C/CN(C)C

> <pd_targets>
{CCNT1,CDK9,CDK12,CCNK,CDK13,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CRK7 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Transcription of DNA Repair Genes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{THZ531,1702809-17-3,1702809173,THZ-531,CHEMBL4163879,"THZ531 HCl","THZ-531 HCl",SCHEMBL16655248,SCHEMBL16655252,CHEBI:143122,"THZ531; THZ 531",AMY16834,BCP28996,EX-A1532,EXA1532,BDBM50528813,NSC82165
6,s6595,NSC-821656,SB18810,AC-31604,AC31604,BS-16034,BS16034,HY-103618,HY103618,CS-0015451,CS0015451,J3,T4293}

> <pdid>
PD078419

> <targets>
{CDK12,CDK13}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{118025540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   10.0973   -2.4974    0.0000 O   0  0
    7.5973   -2.4974    0.0000 O   0  0
    5.0973   -2.4974    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.2543   -3.7682    0.0000 C   0  0
   -5.9566   -4.8723    0.0000 C   0  0
   -5.6210   -6.4853    0.0000 C   0  0
   -4.1837   -6.4949    0.0000 C   0  0
   -4.6196   -4.9421    0.0000 N   0  0
   -6.3787   -4.4464    0.0000 C   0  0
   -7.5325   -4.6595    0.0000 C   0  0
   -9.0161   -4.7852    0.0000 C   0  0
   -9.8720   -3.5533    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26  9  1  0
 26 27  2  0
 27  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17896

> <plate>
PLATE 005

> <well>
D20

> <supplier_cmpd_name>
Quinidine hydrochloride

> <ctcr_id>
690

> <supplier_cmpd_id>
T0266

> <smiles>
O.O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{6119-47-7,6119477,"Quinine hydrochloride dihydrate",CCG-208069,CCG208069,LS-14813,LS14813,DB-072905,DB072905,A833083,T4333,T0266,S2502,"Quinine dihydrochloride","Quinidine hydrochloride","Quinine HCl
 Dihydrate"}

> <pdid>
PD001767

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21954274,53395171}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17897

> <plate>
PLATE 005

> <well>
D21

> <supplier_cmpd_name>
TBB

> <ctcr_id>
1346

> <supplier_cmpd_id>
T2695

> <smiles>
Brc1c(Br)c(Br)c2nn[nH]c2c1Br

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B,FTL,LMNA,KDM4E,ALOX15,HPGD,CYP3A4,DYRK1A,NQO2,REP,KMT2A,MEN1,THPO,NS3,GMNN,RECQL,NFKB1,ALDH1A1,BLM,CSNK2A3,MAPT,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Kinase,Eraser,Oxidoreductase,"Cytochrome P450",Transferase,Reader,Protease,"Protein Kinase","Lys
ine demethylase","Cytochrome P450 family 3",Bromodomain,"Serine protease","Other protein kinase group","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Serine prote
ase PA clan","Other protein kinase CK2 family","Cytochrome P450 3A4","CMGC protein kinase DYRK family","Serine protease S29 family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Anti-infective targets","Receptor kinases
","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Other protein kinases","Dual-specifici
ty tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Casein kinase 2 (CK2) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","DNA Repair","Neuronal System","Membrane Trafficking","RNA Polymerase II Tran
scription",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","DNA Double-Strand Break 
Repair","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase","Biosynthesis of specialized
 proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","SARS-CoV Infections","Platelet Aggregation (Plug Formation)","Signaling by Interleuki
ns","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G0 and Early G1","SARS-CoV-2 Infection","G1/S Transition","Interleukin-1 family signa
ling","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Mitotic An
aphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription","Activation of the pre-replicative complex","Int
erleukin-1 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and
 Strand Exchange","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{17374-26-4,17374264,"4,5,6,7-tetrabromobenzotriazole","4,5,6,7tetrabromobenzotriazole",TBB,"4,5,6,7-Tetrabromo-1H-benzotriazole","4,5,6,7Tetrabromo1Hbenzotriazole",TBBt,"4,5,6,7-tetrabromo-2H-benzotr
iazole","4,5,6,7tetrabromo2Hbenzotriazole","4,5,6,7-Tetrabromo-1H-benzo(d)(1,2,3)triazole","4,5,6,7Tetrabromo1Hbenzo(d)(1,2,3)triazole",TETRABROMO-2-BENZOTRIAZOLE,TETRABROMO2BENZOTRIAZOLE,"4,5,6,7-Tet
rabromo-2-azabenzimidazole","4,5,6,7Tetrabromo2azabenzimidazole",Ca,2275,"EMD 218697",218697}

> <pdid>
PD002647

> <targets>
{"Casein Kinase II Inhibitor I",CK2}

> <classes>
{}

> <pubchem_cids>
{1694}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7537    0.0000 C   0  0
   10.3987   -1.5029    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    6.4990   -0.7516    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17898

> <plate>
PLATE 005

> <well>
D22

> <supplier_cmpd_name>
Tolbutamide

> <ctcr_id>
1355

> <supplier_cmpd_id>
T1054

> <smiles>
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1

> <pd_targets>
{ALB,TSHR,LEF,CHRM1,KCNJ11,CYP2C9,LMNA,ALDH1A1,SLC22A6,ABCC8,KCNJ8,KCNJ1}

> <pathway_gtopdb>
{"Secreted protein","Membrane receptor",Enzyme,"Ion channel","Other nuclear protein",Transporter,"Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel","Cytochrome P450",Oxidoreduc
tase,"Electrochemical transporter","Primary active transporter","Peptide receptor (family A GPCR)","Metallo protease","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 fa
mily 2","SLC superfamily of solute carriers","ATP-binding cassette","Glycohormone receptor","Metallo protease MAE clan","Monoamine receptor","Inwardly rectifying potassium channel","Cytochrome P450 fa
mily 2C","SLC22 family of organic cation and anion transporters","ABCC subfamily","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter famil
y","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","ABCC su
bfamily","Inwardly rectifying potassium channels","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Transport of small molecules","Neuronal System","Metabolism of lipids","Infectious disease","Signaling by GPCR","Disorders of transmembrane tran
sporters","Biological oxidations",Mitotic,"SLC-mediated transmembrane transport","Potassium Channels","Metabolism of steroids","Leishmania infection","Uptake and actions of bacterial toxins","GPCR lig
and binding","ABC transporter disorders","Phase I - Functionalization of compounds","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Inwardly rectifying K+ chann
els","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Defective ABCC8 can cause hypo- and 
hyper-glycemias","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Ethanol oxidation","Organic cation/anion/zwitterion transport","ATP sensitive Potassium channels","Pot
assium transport channels","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","Org
anic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ11,KCNJ8}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{RESTW19,tolbutamide,64-77-7,64777,Orinase,Artosin,1-Butyl-3-tosylurea,1Butyl3tosylurea,Tolbutamid,Aglicid,Arkozal,Diabetol,Dolipol,Rastinon,Tolumid,Diaben,Orabet,Tolylsulfonylbutylurea,Willbutamide,B
utamide,Diabetamid,Diabuton,Diasulfon,Dirastan,Glyconon,Ipoglicone,Pramidex,T1054,SAM002554936,1500581,Prestw-190,Tolbutamide,CPD000058363,TOLBUTAMIDE}

> <pdid>
PD001726

> <targets>
{Autophagy,Potassium Channel}

> <classes>
{antidiabetic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    7.3532    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 N   0  0
    6.3901    6.9977    0.0000 C   0  0
    7.3050    5.8090    0.0000 O   0  0
    6.9627    8.3849    0.0000 N   0  0
    8.4504    8.5835    0.0000 C   0  0
    9.0248    9.9692    0.0000 C   0  0
   10.5120   10.1647    0.0000 C   0  0
   11.4249    8.9745    0.0000 C   0  0
   10.8506    7.5888    0.0000 C   0  0
    9.3634    7.3933    0.0000 C   0  0
   11.7640    6.3979    0.0000 C   0  0
   13.2513    6.5925    0.0000 F   0  0
   11.1892    5.0124    0.0000 F   0  0
   12.6763    5.2073    0.0000 F   0  0
    8.1119   11.1595    0.0000 F   0  0
    1.9262    6.3982    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 O   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
 11 30  1  0
  7 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34  6  1  0
 31 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17899

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
ACTB-1003

> <ctcr_id>
12258

> <supplier_cmpd_id>
T4318

> <smiles>
COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KDR,TEK}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{CTB100,Q27258717,ACTB-1003,ACTB1003,939805-30-8,939805308,UNII-44750KD9OE,UNII44750KD9OE,EOC317,44750KD9OE,"ACTB 1003",SCHEMBL275751,CHEMBL3991934,EX-A536,EXA536,BCP13578,MFCD25976782,NSC799324,ZINC6
8247511,CS-3723,CS3723,NSC-799324,SB17196,NCGC00481611-02,NCGC0048161102,DA-40320,DA40320,HY-16025,HY16025,QC-11754,QC11754,FT-0700,FT0700,T4318}

> <pdid>
PD063390

> <targets>
{FGFR1,VEGFR2,Tie-2,FGFR,VEGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{23653175}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8887   -1.4031    0.0000 O   0  0
    4.9055   -2.5070    0.0000 C   0  0
    4.4576   -3.9386    0.0000 O   0  0
    6.3701   -2.1793    0.0000 C   0  0
    7.3869   -3.2832    0.0000 C   0  0
    8.8515   -2.9555    0.0000 C   0  0
    9.9576   -3.9498    0.0000 C   0  0
   11.2469   -3.1833    0.0000 C   0  0
   10.9164   -1.7201    0.0000 C   0  0
    9.4228   -1.5824    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17900

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
Depofemin

> <ctcr_id>
2717

> <supplier_cmpd_id>
T0168

> <smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CCC2OC(=O)CCC5CCCC5

> <pd_targets>
{RORC,POLB,SKA,MAPT,LMNA,KMT2A,ATM,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor",Kinase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kin
ase","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subf
amily 1 group F member 3","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Steroid h
ormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3A. Estrogen receptors","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Neuronal System","Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Base Excision Repair","Transmission across Chemical Synapses",Mi
totic,"Cell Cycle Checkpoints","Intracellular signaling by second messengers","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signa
l transmission","M Phase","G1/S DNA Damage Checkpoints","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Negative regulation of the
 PI3K/AKT network","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","p53-Dependent G1 DNA Damage Response","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin
 ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{"Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate","Estra1,3,5(10)triene3,17diol (17.beta.), 17cyclopentanepropanoate","B-estradiol 17-cypionate","Bestradiol 17cypionate",SCHEM
BL20130822,AKOS025401445,AC-1672,AC1672,MCULE-7555922943,MCULE7555922943,VA10688,FT-0603375,FT0603375,3-Hydroxyestra-1,3Hydroxyestra1,3,"5(10)-trien-17-yl 3-cyclopentylpropano","5(10)trien17yl 3cyclop
entylpropano",T0168,S4046,Depofemin,"Estradiol Cypionate"}

> <pdid>
PD002342

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{}

> <pubchem_cids>
{3263}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 N   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -7.4158    4.6569    0.0000 C   0  0
   -8.8869    4.9237    0.0000 C   0  0
   -9.3922    6.3361    0.0000 C   0  0
   -8.4217    7.4798    0.0000 C   0  0
   -6.9459    7.2112    0.0000 C   0  0
   -6.4406    5.7989    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17901

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
JK-P3

> <ctcr_id>
12259

> <supplier_cmpd_id>
T4425

> <smiles>
COc1c(cc(cc1)C(=O)Nc1n[nH]c(c1)c1ccccc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KP,JK-P3,JKP3,942655-44-9,942655449,"3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide","3,4dimethoxyN(5phenyl1Hpyrazol3yl)benzamide","3,4-dimethoxy-n-(5-phenyl-1h-pyrazol-3-yl)-benzamide","3,4dime
thoxyn(5phenyl1hpyrazol3yl)benzamide",BCP32785,MFCD22666405,ZINC28240588,MCULE-4064847103,MCULE4064847103,"JK-P3, >=98 (HPLC)","JKP3, >=98 (HPLC)",Q27455260,4Y0,T4425}

> <pdid>
PD040305

> <targets>
{VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{35532110}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 S   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 N   0  0
   -0.9508   -6.4988    0.0000 C   0  0
   -1.4503   -7.9079    0.0000 C   0  0
   -0.4759   -9.0482    0.0000 C   0  0
    0.9989   -8.7745    0.0000 N   0  0
    1.4993   -7.3604    0.0000 C   0  0
    0.5248   -6.2201    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  6 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17902

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
STF-62247

> <ctcr_id>
1441

> <supplier_cmpd_id>
T6683

> <smiles>
Cc1cccc(Nc2scc(n2)c3ccncc3)c1

> <pd_targets>
{MAPT,FTL,KMT2A,MEN1,RAB9A,HTT,MAPK1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Enzyme,Reader,Hydrolase,Kinase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC
 protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Signal Transduction","Gene expression (Transcription)","Immune System","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho
 GTPases","RNA Polymerase II Transcription","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Rho GTPase cycle","Generic T
ranscription Pathway","Toll-like Receptor Cascades","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","RHOBTB GTPase Cycle","Transcriptional Regulation by ME
CP2","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"autophagy inducer"}

> <synonyms>
{TF6224,STF-62247,STF62247,315702-99-9,315702999,"Autophagy Inducer, STF-62247","Autophagy Inducer, STF62247",4-(pyridin-4-yl)-N-m-tolylthiazol-2-amine,4(pyridin4yl)Nmtolylthiazol2amine,"N-(3-methylph
enyl)-4-pyridin-4-yl-1,3-thiazol-2-amine","N(3methylphenyl)4pyridin4yl1,3thiazol2amine","N-(3-methylphenyl)-4-(pyridin-4-yl)-1,3-thiazol-2-amine","N(3methylphenyl)4(pyridin4yl)1,3thiazol2amine",N-(3-m
ethylphenyl)-4-pyridin-4-yl-2-,N(3methylphenyl)4pyridin4yl2,T6683,S1041}

> <pdid>
PD021244

> <targets>
{"Inducer of autophagy"}

> <classes>
{}

> <pubchem_cids>
{704473}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
  -14.8054    1.5994    0.0000 C   0  0
  -14.3471    0.1711    0.0000 N   0  0
  -15.3549   -0.9399    0.0000 C   0  0
  -14.8966   -2.3682    0.0000 C   0  0
  -13.4306   -2.6856    0.0000 N   0  0
  -12.9691   -4.1137    0.0000 C   0  0
  -11.5018   -4.4291    0.0000 C   0  0
  -10.4979   -3.3146    0.0000 C   0  0
   -9.0307   -3.6268    0.0000 C   0  0
   -8.5674   -5.0535    0.0000 C   0  0
   -7.1001   -5.3688    0.0000 N   0  0
   -6.6386   -6.7970    0.0000 C   0  0
   -7.6445   -7.9097    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -0.7698   -8.0488    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -9.5715   -6.1680    0.0000 C   0  0
  -11.0386   -5.8558    0.0000 C   0  0
  -12.0431   -6.9709    0.0000 C   0  0
  -11.5808   -8.3979    0.0000 F   0  0
  -13.5102   -6.6582    0.0000 F   0  0
  -13.0476   -8.0849    0.0000 F   0  0
  -12.4228   -1.5745    0.0000 C   0  0
  -12.8811   -0.1462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 26  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17903

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
Ponatinib

> <ctcr_id>
2107

> <supplier_cmpd_id>
T2372

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1

> <pd_targets>
{FGFR3,FGFR4,FGFR2,PDGFRA,ABL1,KIT,SRC,BCR,FGFR1,RIPK2,KDR,RET,FLT1,ABL2,LYN,PDGFRB,CDK8,CDK19,RIPK1,GSK3B,RIPK3,CCDC6,FLT3,TEK,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein
 kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","TKL protein kinase RIPK family","Tyrosine protein kinase VEGFR fam
ily","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kinase Tie family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Cyclin-de
pendent kinase (CDK) family","Glycogen synthase kinase (GSK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK)
 family","CDK8 subfamily","GSK subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Src family","Type IV RTKs: 
VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Developmental Biology",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kin
ases","Infectious disease","Innate Immune System","Nervous system development","Intracellular signaling by second messengers","Metabolism of lipids","MAPK family signaling cascades","Signaling by FGFR
 in disease","Signaling by FGFR","Signaling by PDGFR in disease","Leishmania infection","Signaling by KIT in disease","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by VEGF","Axon guida
nce","PIP3 activates AKT signaling","Signaling by NOTCH1 in Cancer","Regulation of lipid metabolism by PPARalpha","SARS-CoV Infections","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","HIV Inf
ection","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Drug resistance of PDGFR mutants","Parasite infection","Drug resistance of KIT mutants","Signaling by NTRK
1 (TRKA)","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RET signaling","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Ne
gative regulation of the PI3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","PPARA activates gene expression","Toll Like Receptor 4 (TLR4) Cascade","SARS-CoV-1 Infection","Insuli
n receptor signalling cascade","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","FGFR2 mutant receptor
 activation","Imatinib-resistant PDGFR mutants","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Signalling to ERKs","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma m
embrane","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","MyD88-independent TLR4 cascade","SARS-CoV-1 Genome Replication and Transcription","IRS-mediated signalling","The role of N
ef in HIV-1 replication and disease pathogenesis","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis","Signalling to RAS
","Signaling by activated point mutants of FGFR1","MAP kinase activation","FCGR3A-mediated IL10 synthesis","TRIF(TICAM1)-mediated TLR4 signaling","Replication of the SARS-CoV-1 genome","PI3K Cascade",
"Signaling by cytosolic FGFR1 fusion mutants","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by activated point mutants of FGFR3","p38MAPK 
events","activated TAK1 mediates p38 MAPK activation","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{ABL1,BCR,FGFR1,FGFR2,FGFR3,FGFR4,FLT3,KDR,KIT,LCK,LYN,PDGFRA,RET,SRC,TEK}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{D09950,Q-4579,Q4579,AB01565847_03,AB0156584703,AB01565847-03,"AB01565847 03",Q198728,PONATINIB,943319-70-8,943319708,AP24534,"Ponatinib (AP24534)","AP 24534",Iclusig,AP-24534,UNII-4340891KFS,UNII4340
891KFS,AP24534(Ponatinib),CHEMBL1171837,CHEBI:78543,"943319-70-8 (free base)","943319708 (free base)",4340891KFS,C29H27F3N6O,"Ponatinib (USAN:INN)",T2372,758487,Ponatinib,S1490}

> <pdid>
PD004100

> <targets>
{"FGFR | FLT-3 | Src-bcr-Abl | VEGFR-",Flt,FGFR,VEGFR,Bcr-Abl,PDGFR,Autophagy,Src}

> <classes>
{Bcr-Abl inhibitor,Angiogenesis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24826799}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  6 31  1  6
  4 32  1  0
  4 33  1  0
  3 34  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17904

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
(20S)-Protopanaxatriol

> <ctcr_id>
11572

> <supplier_cmpd_id>
T2810

> <smiles>
C1C[C@@H](C([C@@H]2[C@H](C[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)O)(C)C)O

> <pd_targets>
{FDFT1}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARG}

> <broad_moa>
{}

> <synonyms>
{20S)PROTOPANAXATRIO,(20S)-Protopanaxatriol,(20S)Protopanaxatriol,34080-08-5,34080085,Protopanaxatriol,20(S)-protopanaxatriol,20(S)protopanaxatriol,20S-Protopanaxatriol,20SProtopanaxatriol,Protopanaxt
riol,UNII-ZMK19P3WMP,UNIIZMK19P3WMP,ZMK19P3WMP,CHEBI:75951,"dammar-24-ene-3beta,6alpha,12beta,20-tetrol","dammar24ene3beta,6alpha,12beta,20tetrol",C30H52O4,hemomex-s,hemomexs,Protopanaxatriol;,T2810}

> <pdid>
PD011938

> <targets>
{ER,Glucocorticoid Receptor,LXR,Apoptosis,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11468733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    4.4424    6.8195    0.0000 C   0  0
    3.5468    5.6162    0.0000 N   0  0
    3.9939    4.1844    0.0000 C   0  0
    2.7741    3.3419    0.0000 C   0  0
    1.5670    4.2123    0.0000 C   0  0
    2.0469    5.6335    0.0000 N   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3649   -2.9401    0.0000 C   0  0
    2.8542   -3.1192    0.0000 C   0  0
    3.7539   -1.9190    0.0000 C   0  0
    3.4469   -4.4980    0.0000 N   0  0
    4.9372   -4.6751    0.0000 C   0  0
    5.8349   -3.4733    0.0000 O   0  0
    5.5299   -6.0539    0.0000 C   0  0  1  0  0  0
    7.0203   -6.2310    0.0000 C   0  0
    7.6147   -7.6082    0.0000 C   0  0
    9.1046   -7.7821    0.0000 C   0  0
   10.0001   -6.5788    0.0000 C   0  0
    9.4058   -5.2016    0.0000 C   0  0
    7.9160   -5.0276    0.0000 C   0  0
    4.6323   -7.2557    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 24 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17905

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
PF-477736

> <ctcr_id>
11932

> <supplier_cmpd_id>
T6028

> <smiles>
Cn1cc(cn1)c1nc2c3c1c[nH][nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N

> <pd_targets>
{CHEK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F47773,MLS006011242,PF-477736,PF477736,952021-60-2,952021602,"PF 477736",PF-00477736,PF00477736,UNII-XO23PGZ0SM,UNIIXO23PGZ0SM,PF0477736,XO23PGZ0SM,CHEMBL3990456,"952021-60-2 (free base)","952021602 
(free base)","PF 00477736",1071848-28-6,1071848286,cc-269,cc269,SCHEMBL13599879,CHEBI:91385,AOB2260,SYN1174,BCP02213,EX-A2131,EXA2131,ABP0,T6028}

> <pdid>
PD003272

> <targets>
{c-Fms,Chk1,Chk2,Yes,VEGFR2}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{135565545}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -6.6088   -3.4865    0.0000 C   0  0  2  0  0  0
   -7.4982   -2.2786    0.0000 C   0  0
   -6.6243   -1.0595    0.0000 C   0  0
   -7.0506   -4.9180    0.0000 O   0  0
   -6.0312   -6.0183    0.0000 C   0  0
   -5.3399   -4.4931    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2570    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 11 17  1  1
 15 18  1  1
 18 19  1  0
 12 20  1  1
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17906

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Promestriene

> <ctcr_id>
12260

> <supplier_cmpd_id>
T1536

> <smiles>
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC)C)OCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Promestriene,39219-28-8,39219288,"3-Propoxy-17beta-methoxy-1,3,5(10)-estratriene","3Propoxy17betamethoxy1,3,5(10)estratriene",UNII-GXM4PER6WZ,UNIIGXM4PER6WZ,GXM4PER6WZ,Promestriano,Promestrienum,"Est
ra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17b)-","Estra1,3,5(10)triene, 17methoxy3propoxy, (17b)","Promestriene (INN:DCF)","Promestrienum (INN-Latin)","Promestrienum (INNLatin)",Prome,T1536}

> <pdid>
PD055666

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9883915}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    5.0987   -2.0203    0.0000 K   0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -4.0380   -5.2310    0.0000 N   0  5
   -5.5057   -5.5406    0.0000 N   0  0
   -6.2536   -4.2404    0.0000 N   0  0
   -5.2482   -3.1272    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17907

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Pemirolast potassium

> <ctcr_id>
11090

> <supplier_cmpd_id>
T1425

> <smiles>
[K+].Cc1cccn2c1ncc(c2=O)c1[n-]nnn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PEMIROLAST POTASSIUM",100299-08-9,100299089,Alamast,"Pemirolast potassium salt",Pemilaston,BMY-26517,BMY26517,UNII-497A17OUUE,UNII497A17OUUE,Alegysal,TWT-8152,TWT8152,497A17OUUE,TBX,"100299-08-9 (po
tassium)","100299089 (potassium)","potassium 5-(9-methyl-4-oxo-4H-pyrido(1","potassium 5(9methyl4oxo4Hpyrido(1",2-a)pyrimidin-3-yl)tetra,2a)pyrimidin3yl)tetra,T1425,"Pemirolast potassium"}

> <pdid>

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{443866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.0225   -1.9610    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    4.1682   -1.5404    0.0000 C   0  0
    5.1861   -0.4376    0.0000 C   0  0
    6.6496   -0.7666    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  1
  8 13  1  0
 13 14  1  0
  5 14  1  1
  6 15  1  6
 15 16  1  0
 16  3  1  0
  4 17  1  6
 17 18  1  0
 18  2  1  0
  3 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17908

> <plate>
PLATE 005

> <well>
E12

> <supplier_cmpd_name>
Allylestrenol

> <ctcr_id>
11143

> <supplier_cmpd_id>
T2559

> <smiles>
O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=CCCC4)CC3)CC2)CC1)C)CC=C

> <pd_targets>
{PGR,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX1","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ESR1,PGR,SLC6A9}

> <broad_moa>
{"steroidal progestin"}

> <synonyms>
{allylestrenol,432-60-0,432600,Gestanin,Gestanon,Gestanol,Orageston,Turinal,Organon,Gestanyn,Allyloestrenol,"Estrenol, allyl-","Estrenol, allyl",17alpha-Allyl-4-estren-17beta-ol,17alphaAllyl4estren17b
etaol,17-allylestr-4-en-17-beta-ol,17allylestr4en17betaol,17alpha-Allylestr-4-en-17beta-ol,17alphaAllylestr4en17betaol,UNII-I47VB5DZ8O,UNIII47VB5DZ8O,I47VB5DZ8O,T2559,Allylestrenol}

> <pdid>
PD000107

> <targets>
{ER,Others}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{235905}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 Cl  0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4012   -2.9095    0.0000 C   0  0
    0.4925   -4.1079    0.0000 C   0  0
    1.0734   -5.4909    0.0000 C   0  0
    2.5615   -5.6793    0.0000 N   0  0
    3.4687   -4.4848    0.0000 C   0  0
    2.8879   -3.1018    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  5  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  6 22  2  0
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17909

> <plate>
PLATE 005

> <well>
E13

> <supplier_cmpd_name>
Desloratadine

> <ctcr_id>
6488

> <supplier_cmpd_id>
T2520

> <smiles>
Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1

> <pd_targets>
{KMT2A,MEN1,GLRA1,GLRA2,GLRA3,GLRB,HRH1,HRH4,ADRA1B,LMNA,AMPC,TGR,SLC6A2,CHRM2,HTR2A,HRH2,CHRM4,CHRM5,SLC6A4,ABCB1,DRD3,CHRM3,HTR2C,ADRA2B,HTR2B,SLC6A3,CHRM1,HTR6}

> <pathway_gtopdb>
{"Epigenetic regulator","Ion channel","Membrane receptor","Other nuclear protein",Enzyme,Transporter,Reader,"Ligand-gated ion channel","Family A G protein-coupled receptor",Hydrolase,"Electrochemical 
transporter","Primary active transporter",Bromodomain,"Glycine receptor","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","SLC
06 neurotransmitter transporter family","ABCB subfamily","Histamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Histamine receptors",Adrenoceptors,"SLC6 neurotransmitter transpor
ter family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","ABCB subfamily","Dopamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle",Disease,"Neuronal System",Metabolism,"Signaling by GPCR",Mitotic,"Disorders of transmembrane transporters","Infectious disease","Transmission across Chemical Synaps
es","Abacavir transport and metabolism","GPCR ligand binding","M Phase","SLC transporter disorders","Leishmania infection","Neurotransmitter clearance","Abacavir transmembrane transport","Class A/1 (R
hodopsin-like receptors)","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft
","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Histamine 
receptors",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Desloratadine,100643-71-8,100643718,Clarinex,Descarboethoxyloratadine,Desloratidine,Neoclarityn,Sch-34117,Sch34117,Aerius,Azomyr,Denosin,"Sch 34117",Descarboethoxyoratidine,UNII-FVF865388R,UNIIFVF865
388R,MFCD00871949,CHEMBL1172,"Loratadine related compound a",C19H19ClN2,MLS000559042,S4012,SAM001246545,1505393,Prestw-1390,CPD000149358,DESLORATIDINE}

> <pdid>
PD000515

> <targets>
{"Histamine Receptor"}

> <classes>
{H1-antihistamine,"Neuronal Signaling"}

> <pubchem_cids>
{124087}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6076   -3.0213    0.0000 O   0  0
    7.3163   -5.0884    0.0000 C   0  0
    8.3343   -6.1901    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17910

> <plate>
PLATE 005

> <well>
E14

> <supplier_cmpd_name>
Ethisterone

> <ctcr_id>
5549

> <supplier_cmpd_id>
T0301

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C

> <pd_targets>
{KMT2A,MEN1,PGR,SHBG,AR,PPO2,LMNA,NR3C1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor","Secreted protein",Enzyme,"Other nuclear protein",Reader,"Nuclear receptor",Oxidoreductase,Bromodomain,"Nuclear hormone receptor subfamily 3","Nuclear ho
rmone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member
 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphas
e","FOXO-mediated transcription","RUNX2 regulates bone development","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast diff
erentiation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{ethisterone,434-03-7,434037,Aethisteron,17alpha-Ethynyltestosterone,17alphaEthynyltestosterone,Pregneninolone,Anhydrohydroxyprogesterone,Ethynyltestosterone,Aethisteronum,Ethisteronum,Etisterona,Nuge
storal,Progestoral,UNII-P201BVY1MJ,UNIIP201BVY1MJ,17alpha-Ethinyltestosterone,17alphaEthinyltestosterone,Anhydroxyprogest,Prestw-261,Ethisterone}

> <pdid>
PD001042

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5284557}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 60  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   16.7819   -1.1290    0.0000 O   0  0
   16.7793    0.3710    0.0000 C   0  0
   18.0773    1.1228    0.0000 O   0  0
   15.4780    1.1187    0.0000 C   0  0
   15.4780    2.6187    0.0000 C   0  0
   14.1790    3.3687    0.0000 C   0  0
   14.1790    4.8687    0.0000 C   0  0
   12.8799    5.6187    0.0000 C   0  0
   11.5809    4.8687    0.0000 C   0  0
   11.5809    3.3687    0.0000 C   0  0
   12.8799    2.6187    0.0000 C   0  0
   12.8799    1.1187    0.0000 C   0  0
   11.5817    0.3656    0.0000 C   0  0
   11.5839   -1.1352    0.0000 C   0  0
   12.8855   -1.8808    0.0000 C   0  0
   13.7498   -1.3778    0.0000 O   0  0
   12.8907   -3.3808    0.0000 C   0  0
   11.5943   -4.1353    0.0000 C   0  0
   10.2926   -3.3898    0.0000 C   0  0
    8.9962   -4.1442    0.0000 C   0  0
    7.6946   -3.3987    0.0000 C   0  0
    7.6894   -1.8987    0.0000 C   0  0
    8.9858   -1.1443    0.0000 C   0  0
   10.2875   -1.8898    0.0000 C   0  0
   14.1915   -4.1294    0.0000 C   0  0
   15.4893   -3.3771    0.0000 O   0  0
   14.1946   -5.6294    0.0000 O   0  0
   14.1790    0.3687    0.0000 C   0  0
   14.1790   -0.6313    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 40  1  0
 50 45  1  0
 43 51  1  0
 51 52  1  0
 51 53  2  0
 38 54  2  0
 54 30  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17911

> <plate>
PLATE 005

> <well>
E15

> <supplier_cmpd_name>
Hydroxyzine Pamoate

> <ctcr_id>
78

> <supplier_cmpd_id>
T0053

> <smiles>
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c4cc5ccccc5c(Cc6c(O)c(cc7ccccc67)C(O)=O)c4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{10246-75-0,10246750,"10246 75 0","Hydroxyzine (pamoate)","Hydroxyzine embonate",MLS000028605,Bobsule,Equipose,Masmoran,Paxisitil,SMR000058728,"Hydroxyzine pamoate salt","Atarax P",SR-01000003149,SR01
000003149,"SR 01000003149","EINECS 233-582-1","EINECS 2335821","EINECS 233 582 1","Hydroxyzine pamoat",T0053,1500345,"Hydroxyzine Pamoate","HYDROXYZINE PAMOATE"}

> <pdid>

> <targets>
{}

> <classes>
{anxiolytic,antihistaminic}

> <pubchem_cids>
{54740721,25096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
 14 17  1  0
 12 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17912

> <plate>
PLATE 005

> <well>
E16

> <supplier_cmpd_name>
WAY 200070

> <ctcr_id>
12261

> <supplier_cmpd_id>
T3958

> <smiles>
c1cc(O)ccc1c1nc2cc(cc(c2o1)Br)O

> <pd_targets>
{ESR2,ESR1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormon
e receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Intracellular signaling by second messengers","RNA Polymerase II Transcription","PIP3 activates AKT signaling","Generic Transcription Pathway"
,"Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ERBB2,ERBB3,ERBB4,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{WAY-200070,WAY200070,440122-66-7,440122667,"WAY 200070","7-BROMO-2-(4-HYDROXYPHENYL)-1,3-BENZOXAZOL-5-OL","7BROMO2(4HYDROXYPHENYL)1,3BENZOXAZOL5OL",CHEMBL188528,"4-(7-bromo-5-hydroxy-3H-1,3-benzoxazo
l-2-ylidene)cyclohexa-2,5-dien-1-one","4(7bromo5hydroxy3H1,3benzoxazol2ylidene)cyclohexa2,5dien1one",7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol,7Bromo2(4hydroxyphenyl)benzooxazol5ol,7-bromo-2-(,7br
omo2(,T3958}

> <pdid>
PD021747

> <targets>
{ERR¦Á,ERR¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{135418373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9038    5.2491    0.0000 C   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 C   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17913

> <plate>
PLATE 005

> <well>
E17

> <supplier_cmpd_name>
VUF10460

> <ctcr_id>
12262

> <supplier_cmpd_id>
T3963

> <smiles>
CN1CCN(CC1)c1cc(c2ccccc2)nc(N)n1

> <pd_targets>
{HRH4,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Histamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 
(Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{VUF10460,"VUF 10460",1028327-66-3,1028327663,4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine,4(4methylpiperazin1yl)6phenylpyrimidin2amine,4-(4-Methyl-1-piperazinyl)-6-phenyl-2-Pyrimidinamine,4(4
Methyl1piperazinyl)6phenyl2Pyrimidinamine,"6-aryl-2-aminopyrimidine, 3","6aryl2aminopyrimidine, 3",CHEMBL492884,SCHEMBL2167865,BDBM26390,BCP28979,MFCD13187037,s6569,ZINC361395,T3963}

> <pdid>
PD016426

> <targets>
{H4 receptor,Histamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{25129523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7872   -3.6508    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  8  7  1  1
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17914

> <plate>
PLATE 005

> <well>
E18

> <supplier_cmpd_name>
Epiandrosterone

> <ctcr_id>
4082

> <supplier_cmpd_id>
T2195

> <smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <pd_targets>
{AMPC,SHBG,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SERPINA6,HSD17B3,GPBAR1,G6PD,KMT2A,MEN1,CYP3A4,AR,SLCO1A1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Ion channel","Membrane receptor",Hydrolase,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (famil
y A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor","Epigenetic regulator","Other cytosolic protein",Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 3",
"Cytochrome P450 family 3A","Cytochrome P450 3A4","Transcription factor",Transporter,"Nuclear receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute 
carriers","Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor",Enzymes,"Cytochrome P450","CYP3 family","Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Fatty acid metabolism","Leishmania infection","Metabolism of steroid hormones","Fatty acyl-CoA biosynthesis","
Leishmania parasite growth and survival","Glucocorticoid biosynthesis","Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B medi
ated anti-inflammatory cytokines production","Gene expression (Transcription)","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Path
way","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","Biosynthesis of maresin-like SPMs","Transcriptional regulation
 by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HSD17B11,IGHG2,SULT2A1}

> <broad_moa>
{}

> <synonyms>
{EPIANDROSTERONE,481-29-8,481298,trans-Androsterone,transAndrosterone,Isoandrosterone,3Beta-hydroxy-5alpha-androstan-17-one,3Betahydroxy5alphaandrostan17one,3beta-Hydroxyetioallocholan-17-one,3betaHyd
roxyetioallocholan17one,epi-andosterone,epiandosterone,"(3beta,5alpha)-3-hydroxyandrostan-17-one","(3beta,5alpha)3hydroxyandrostan17one",5alpha-Androstan-3beta-ol-17-one,5alphaAndrostan3betaol17one,An
drostan-17-,Androstan17,Prestw-440,Epiandrosterone}

> <pdid>
PD000303

> <targets>
{Androgen Receptor,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{441302}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17915

> <plate>
PLATE 005

> <well>
E19

> <supplier_cmpd_name>
Chlorphenesin

> <ctcr_id>
11379

> <supplier_cmpd_id>
T4507

> <smiles>
OCC(O)COc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{AI3-24623,AI324623,chlorphenesin,104-29-0,104290,"3-(4-Chlorophenoxy)-1,2-propanediol","3(4Chlorophenoxy)1,2propanediol",Chlorophenesin,"3-(4-chlorophenoxy)propane-1,2-diol","3(4chlorophenoxy)propane
1,2diol",Adermykon,Gecophen,Demykon,Mycil,Chlorphenesinum,"p-Chlorophenyl glyceryl ether","pChlorophenyl glyceryl ether",Chlorphenesine,Clorfenesina,1,2-Pro,2Pro,T4507,Chlorphenesin}

> <pdid>
PD009685

> <targets>
{Histamine relase,Bacterial,Fungal}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{7697}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17916

> <plate>
PLATE 005

> <well>
E20

> <supplier_cmpd_name>
kaempferide

> <ctcr_id>
11497

> <supplier_cmpd_id>
T3806

> <smiles>
COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{ABCB1A,CYP1B1,ABCB1,CYP1A1,CYP1A2,MAPK14,MAPK10,MAOA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450",Kinase,Oxidoreductase,"ATP-binding cassette","Cytochrome P450 family 1","Protein Kinase","ABCB subfamily","Cytochrome P450 family 1B"
,"Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subf
amily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Catecholamine turnover","ABCB subfamily","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Abacavir transport and metabolism","Innate Immune System","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Toll-like 
Receptor Cascades","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma me
mbrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferide,491-54-3,491543,Kaempferid,4'-Methylkaempferol,4'Methylkaempferol,4'-O-Methylkaempferol,4'OMethylkaempferol,"Kaempferol 4'-methyl ether","Kaempferol 4'methyl ether",Campheride,"3,5,7-Trih
ydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(4methoxyphenyl)4Hchromen4one","Kaempferol 4'-O-methyl ether","Kaempferol 4'Omethyl ether",Kaemperide,Kampheride,Kempferide,5,7-Dihy,7Dihy
,T3806,kaempferide}

> <pdid>
PD012582

> <targets>
{ER,Autophagy,Bacterial,Estrogen Receptor/ERR,Influenza Virus}

> <classes>
{Endocrinology/Hormones,Anti-infection,Autophagy,Others}

> <pubchem_cids>
{5281666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.9922   -8.5946    0.0000 C   0  0
    4.4967   -8.4792    0.0000 N   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 N   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8825   -5.9149    0.0000 F   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    4.2942  -11.0717    0.0000 N   0  0
    3.4443  -12.3076    0.0000 C   0  0
    1.9490  -12.1896    0.0000 C   0  0
    1.3035  -10.8356    0.0000 C   0  0
   -0.1918  -10.7175    0.0000 O   0  0
    2.1534   -9.5996    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17917

> <plate>
PLATE 005

> <well>
E21

> <supplier_cmpd_name>
Mizolastine

> <ctcr_id>
3769

> <supplier_cmpd_id>
T0118

> <smiles>
CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mizolastine,108612-45-9,108612459,Mizollen,Zolistan,"SL 85.0324",UNII-244O1F90NA,UNII244O1F90NA,Mistamine,"Mizolastine (Mizollen)",MKC-431,MKC431,CHEMBL94454,Mistalin,244O1F90NA,NCGC00181013-01,NCGC0
018101301,Mizolastina,Mizolastinum,Mizolen,Zolim,DSSTox_CID_26801,DSSToxCID26801,DSSTox-CID-26801,"DSSTox CID 26801",DSSTox_RID_81916,DSSToxRID81916,DSSTox-RID-81916,"DSSTox RID 81916",DSSTox_G,DSSTox
G,DSSTox-G,"DSSTox G",Prestw-1506}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65906}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1013    3.7382    0.0000 C   0  0
   -9.1022    5.2382    0.0000 O   0  0
  -10.4001    2.9878    0.0000 O   0  5
    3.7990    1.8695    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
M  CHG  2  19  -1  20   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17919

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
NSC23005 Sodium

> <ctcr_id>
11936

> <supplier_cmpd_id>
T3589

> <smiles>
C1CCC(CC1)NS(=O)(=O)c1ccc(cc1)C(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC23005 Sodium",1796596-46-7,1796596467,"NSC 23005 sodium","sodium 4-(N-cyclohexylsulfamoyl)benzoate","sodium 4(Ncyclohexylsulfamoyl)benzoate","1796596-46-7 (sodium)","1796596467 (sodium)","NSC2300
5 (sodium)",EX-A1226,EXA1226,AKOS030210954,CS-6058,CS6058,AK684359,HY-100791,HY100791,"4-((Cyclohexylamino)sulfonyl)benzoic acid sodium","4((Cyclohexylamino)sulfonyl)benzoic acid sodium",T3589}

> <pdid>

> <targets>
{p18INK4C}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{122705986}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8869   -8.2595    0.0000 O   0  5
    5.1873   -7.5117    0.0000 N   0  3
    6.4848   -8.2644    0.0000 O   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17920

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
Nicorandil

> <ctcr_id>
4345

> <supplier_cmpd_id>
T0075

> <smiles>
[O-][N+](=O)OCCNC(=O)c1cccnc1

> <pd_targets>
{CYP2C19,KMT2A,MEN1,CYP2C9,ALOX15,LEF,KCNJ8,KCNJ11,ABCC9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Ion channel",Transporter,"Cytochrome P450",Reader,Oxidoreductase,Protease,"Voltage-gated ion channel","Primary active transporter","Cytochrome P450 family 2",Bromodomai
n,"Metallo protease","Potassium channels","ATP-binding cassette","Cytochrome P450 family 2C","Metallo protease MAE clan","Inwardly rectifying potassium channel","ABCC subfamily","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"Cytochrome P450","Eicosanoid turnover","Voltage-gated ion channels","ATP-binding cassette transporter family","CYP2 family: drug metabolising subset",Lipoxygenase
s,"Potassium channels","ABCC subfamily","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Biological oxidations","Metabolism of lipids","Infectious disease","Potassium Channels","Disorders of transmembrane transporters","Phase I - Functionalization of
 compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Inwardly rectifying K+ channels","ABC transporter disorders","Cytochrome P450 - arrang
ed by substrate type","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","ATP sensitive Potassium channels","Defective ABCC8 can cause hypo- and hyper-glycemias","Defective ABC
C9 causes CMD10","ATFB12 and Cantu syndrome",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{KCNJ11}

> <broad_moa>
{"nitric oxide donor","potassium channel activator"}

> <synonyms>
{NICORANDIL,65141-46-0,65141460,Ikorel,"2-Nicotinamidoethyl nitrate","2Nicotinamidoethyl nitrate",SG-75,SG75,Dancor,Adancor,Sigmart,Nicorandilum,"SG 75","2-(nicotinamido)ethyl nitrate","2(nicotinamido
)ethyl nitrate","N-(2-Hydroxyethyl)nicotinamide nitrate","N(2Hydroxyethyl)nicotinamide nitrate","2-(pyridine-3-carbonylamino)ethyl nitrate","2(pyridine3carbonylamino)ethyl nitrate",N-(2-Hydroxyeth,N(2
Hydroxyeth,T0075,SAM001246701,Prestw-106,Nicorandil,CPD000466365}

> <pdid>
PD000223

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{47528}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -3.6915   -7.4420    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2478   -4.6992    0.0000 O   0  0
    3.7156   -5.0084    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17921

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
IC261

> <ctcr_id>
4966

> <supplier_cmpd_id>
T2440

> <smiles>
COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1

> <pd_targets>
{LMNA,PMP22,THPO,CSNK1D,FTL,CYP2C19,NFO,LEF,BLM,HPGD,HIF1A,ALDH1A1,CYP2C9,CSNK1E,CHRM1,CYP3A4,CSNK1A1,MAPT,TP53,GMNN,CYP1A2,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Kinase,"Cytochrome P450",Hydrolase,Protease,Oxidoreductase,"Family A G prote
in-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","CK1 protein kinase 
group","Cytochrome P450 family 2C","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase CK1 family",
"Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CK1: Casein kinase 1","CYP2 family: drug metabolising subset","Prostaglandin synthases"
,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Hemostasis,"Vesicle-mediated transport",Metabolism,Disease,"DNA Repair","Cellular responses to external stimuli","Signal Transduction","Neuronal System","Immune S
ystem",Mitotic,"Nervous system development","Platelet activation","signaling and aggregation","Membrane Trafficking","Biological oxidations","Infectious disease","DNA Double-Strand Break Repair","Meta
bolism of lipids","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Cell Cy
cle Checkpoints","Innate Immune System","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Mitotic G2-G2/M phases","trans-Golgi Network
 Vesicle Budding","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular r
esponse to hypoxia","GPCR ligand binding","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transi
tion","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","G2/M Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Uptake and function of anth
rax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Signaling by AMER1 mutants","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","G1/S Transiti
on","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","Centrosome maturation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding
 receptors","Biosynthesis of maresins","Truncations of AMER1 destabilize the destruction complex","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of the pre-r
eplicative complex","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reac
tions","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologo
us DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK1A1,CSNK1D,CSNK1E,CSNK1G2}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{8661152,186611-52-9,186611529,"3-((2,4,6-trimethoxyphenyl)methylidene)-1H-indol-2-one","3((2,4,6trimethoxyphenyl)methylidene)1Hindol2one",IC-261,IC261,SU5607,"(E)-3-(2,4,6-trimethoxybenzylidene)indol
in-2-one","(E)3(2,4,6trimethoxybenzylidene)indolin2one","1,3-Dihydro-3-((2,4,6-trimethoxyphenyl)methylene)-2H-indol-2-one","1,3Dihydro3((2,4,6trimethoxyphenyl)methylene)2Hindol2one",Maybridge3_000754,
Maybridge3000754,Maybridge3-000754,"Maybridge3 000754",CHEMBL576349,GTPL5985,3,T2440,"EMD 400090",400090}

> <pdid>
PD002683

> <targets>
{"Casein Kinase"}

> <classes>
{}

> <pubchem_cids>
{3674}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7547    0.0000 C   0  0
    1.2938   -5.2548    0.0000 C   0  0
    2.5923   -6.0056    0.0000 C   0  0
    3.8918   -5.2565    0.0000 C   0  0
    3.8928   -3.7565    0.0000 C   0  0
    2.5943   -3.0056    0.0000 C   0  0
    5.1927   -6.0051    0.0000 O   0  0
    6.4918   -5.2536    0.0000 C   0  0
    7.7930   -5.9999    0.0000 C   0  0
    9.0900   -5.2463    0.0000 C   0  0
    9.0858   -3.7463    0.0000 C   0  0
    7.7846   -2.9999    0.0000 C   0  0
    6.4877   -3.7536    0.0000 C   0  0
    7.7773   -1.4991    0.0000 C   0  0
    6.4744   -0.7542    0.0000 C   0  0  2  0  0  0
    6.4649    0.7458    0.0000 C   0  0
    7.7592    1.5039    0.0000 C   0  0
    7.7498    3.0039    0.0000 C   0  0
    6.4461    3.7457    0.0000 C   0  0
    5.1518    2.9876    0.0000 C   0  0
    5.1612    1.4876    0.0000 C   0  0
    3.8669    0.7295    0.0000 C   0  0
    3.8763   -0.7705    0.0000 C   0  0
    5.1800   -1.5123    0.0000 N   0  0
    5.1894   -3.0123    0.0000 C   0  0
    6.4336    5.2465    0.0000 O   0  0
    5.1289    5.9865    0.0000 C   0  0
    9.0442    3.7620    0.0000 O   0  0
    7.7973   -7.4999    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 30 40  1  0
 21 41  1  0
  8 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17922

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Daurisoline

> <ctcr_id>
10896

> <supplier_cmpd_id>
T3054

> <smiles>
CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)Oc1c(ccc(c1)C[C@@H]1c2cc(c(cc2CCN1C)OC)O)O)OC)OC

> <pd_targets>
{KCNH2,KCNE1}

> <pathway_gtopdb>
{"Ion channel","Auxiliary transport protein","Voltage-gated ion channel","Slow voltage-gated potassium channel accessory protein family","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation","Phase 2 - plateau phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daurisoline,70553-76-3,70553763,CHEMBL2216904,"O(sup 7)-Demethyldauricine","O(sup 7)Demethyldauricine",Daruisoline,"D 610",DTXSID40220841,HY-N0221,HYN0221,8085AH,BDBM50403104,MFCD00221740,s9150,ZINC8
5492224,AKOS015897168,CCG-270233,CCG270233,CS-8095,CS8095,NCGC00482986-03,NCGC0048298603,553D763,Q-100785,Q100785,T3054}

> <pdid>
PD065436

> <targets>
{Others}

> <classes>
{Autophagy}

> <pubchem_cids>
{51106}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 18  1  0
 25 26  2  0
 26  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17923

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
Roscovitine

> <ctcr_id>
1691

> <supplier_cmpd_id>
T2095

> <smiles>
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1

> <pd_targets>
{LMNA,CCNE1,CDK2,CCNH,CDK7,MNAT1,CCNB1,CDK1,CCNA1,CCNA2,MAPK1,DYRK1B,GMNN,CLK1,DYRK1A,CDK5,CDK5R1,GSK3-BETA,GSK3A,CCNT1,CDK9,RPS6KA2,CSNK1G2,CCND1,CDK4,CCNE2,MAPK3,CSNK1D,CSNK1A1,CDK6,CDK16,CLK2,CSNK1
E,GSK3B,SMN1,CLK4,CCNB2,CCNB3,CSNK1G3,DYRK2,CSNK1G1,SYN1,THRB,PMP22,PAK4,ALK,TTK,CACNA1C,CACNA1B,SRPK1,HIPK4,CYP2D6,CYP1A2,NFKB1,HIF1A,CHRM1,CYP3A4,CYP2C9,TSHR}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel",Kinase,Reader,"Nuclear receptor","Voltage-gated ion channel
","Protein Kinase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","CMGC protein kinase group","AGC protein kinase group","CK1 protein k
inase group","Tudor domain","Nuclear hormone receptor subfamily 1 group A","STE protein kinase group","TKL protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","CMGC pro
tein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CK1 protein kinase CK1 family","Nuclear ho
rmone receptor subfamily 1 group A member 2","STE protein kinase STE20 family","TKL protein kinase STKR family","Other protein kinase TTK family","CMGC protein kinase CDC2 subfamily","CMGC protein kin
ase CDK7 subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","AGC protein kinase RSK subfamily","CMGC 
protein kinase TAIRE subfamily","CK1 protein kinase CK1-g","CMGC protein kinase Dyrk2 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase SRP
K family","CMGC protein kinase HIPK subfamily","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P4
50 family 2C","Glycohormone receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","CK1: Casein kinase 1","1A. Thyroid hormone receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","Voltage-gated calcium channels"
,"Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","RSK family","Case
in kinase 1 (CK1) family","STE20 family","TK: Tyrosine kinase","Other protein kinases","CDK1 subfamily","ERK subfamily","Dyrk1 subfamily","CDK5 subfamily","RSK subfamily","CDK9 subfamily","TAIRE subfa
mily","CDK4 subfamily","Dyrk2 subfamily","CDK7 subfamily","PAKB subfamily","Receptor tyrosine kinases (RTKs)","TTK family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","SRPK family
","HIPK subfamily","Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone rece
ptors"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Disease,"Metabolism of RNA","Neuronal System","Metabolism of proteins","Developmental Biology",Mitotic,"RNA Polymerase II Tra
nscription","Innate Immune System","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of non-coding RNA","Transm
ission across Chemical Synapses","Post-translational protein modification","Nervous system development","M Phase","Generic Transcription Pathway","Toll-like Receptor Cascades","Mitotic G1 phase and G1
/S transition","Sphingolipid metabolism","HIV Infection","Mitotic G2-G2/M phases","Signaling by WNT in cancer","snRNP Assembly","Regulation of mitotic cell cycle","Neurotransmitter release cycle",SUMO
ylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelination","Axon guidance","Presynaptic depolarization and calcium channel opening","Mitotic Metaphase and Anaphase","Transcriptional Regu
lation by TP53","Toll Like Receptor 5 (TLR5) Cascade","G1/S Transition","G0 and Early G1","Sphingolipid de novo biosynthesis","HIV Life Cycle","G2/M Transition","Signaling by AMER1 mutants","APC/C-med
iated degradation of cell cycle proteins","G1 Phase","Dopamine Neurotransmitter Release Cycle","SUMO E3 ligases SUMOylate target proteins","Signaling by ROBO receptors","NCAM signaling for neurite out
-growth","Mitotic Anaphase","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","Activation of the pre-replicative complex","Late Phase of HIV Life Cycle","Centrosome maturation
","Truncations of AMER1 destabilize the destruction complex","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SUMOylation of intracell
ular receptors","Activation of RAC1","NCAM1 interactions","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","MAP kinase activation","Regulation of TP53 Activity throug
h Phosphorylation","Transcription of the HIV genome","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Ini
tiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","HIV Transcription Elongation","Loss of Nlp from mitotic centrosom
es","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript
","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Cellular responses to external stimuli","Signal Transducti
on","Biological oxidations","Cytokine Signaling in Immune system","Cellular responses to stress","Signaling by GPCR","Phase I - Functionalization of compounds","Signaling by Interleukins","Cellular re
sponse to hypoxia","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signali
ng","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenob
iotics,"Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Aromatic amines ca
n be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammator
y cytokines production"}

> <broad_targets>
{CDK2,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{roscovitine,Seliciclib,186692-46-6,186692466,R-Roscovitine,RRoscovitine,(R)-roscovitine,(R)roscovitine,CYC202,CYC-202,"CYC 202","Roscovitine (Seliciclib,CYC202)",2-(R)-(1-Ethyl-2-hydroxyethylamino)-6
-benzylamino-9-isopropylpurine,2(R)(1Ethyl2hydroxyethylamino)6benzylamino9isopropylpurine,UNII-0ES1C2KQ94,UNII0ES1C2KQ94,(R)-2-((6-(Benzylamino)-9-isopropyl,(R)2((6(Benzylamino)9isopropyl,T2095,S1153,
CC-205,"EMD 557360",Roscovitine,Roscovitine(CYC202),557360,ROSCOVITINE}

> <pdid>
PD011113

> <targets>
{CDK,cdk5,cdc2,cdk2}

> <classes>
{}

> <pubchem_cids>
{160355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
   15.8466   -4.0599    0.0000 H   0  3
   13.3466   -4.0599    0.0000 O   0  0
   10.8466   -4.0599    0.0000 Cl  0  5
    8.6231   -5.3021    0.0000 C   0  0
    7.7381   -4.0910    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.9310   -2.6053    0.0000 C   0  0
    3.4463   -1.1957    0.0000 C   0  0
    2.4839   -0.0440    0.0000 N   0  0
    2.9970    1.3655    0.0000 C   0  0
    2.0328    2.5146    0.0000 C   0  0
    0.5556    2.2541    0.0000 O   0  0
    0.0426    0.8445    0.0000 C   0  0
    1.0067   -0.3045    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    5.9051   -6.4633    0.0000 O   0  0
    2.6260   -4.7492    0.0000 C   0  0
    1.4910   -5.7299    0.0000 C   0  0
    0.0742   -5.2373    0.0000 C   0  0
   -0.2076   -3.7640    0.0000 C   0  0
    0.9274   -2.7833    0.0000 C   0  0
    2.3442   -3.2759    0.0000 C   0  0
    4.3528   -6.6907    0.0000 C   0  0
    3.2466   -7.7038    0.0000 C   0  0
    3.5708   -9.1683    0.0000 C   0  0
    5.0013   -9.6198    0.0000 C   0  0
    6.1075   -8.6068    0.0000 C   0  0
    5.7833   -7.1422    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  8 17  1  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  2   1   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17924

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
Doxapram hydrochloride monohydrate

> <ctcr_id>
4636

> <supplier_cmpd_id>
T0038

> <smiles>
[H+].O.[Cl-].CCN1CC(CCN2CCOCC2)C(C1=O)(c3ccccc3)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{CHEBI:31520,"(+-)-doxapram hydrochloride monohydrate","(+)doxapram hydrochloride monohydrate",7081-53-0,7081530,"Doxapram hydrochloride monohydrate","Doxapram HCL","Doxapram hydrochloride hydrate","D
oxapram (hydrochloride hydrate)",AHR-619,AHR619,"Doxapram HCl H2O","AHR 619",NSC-170958,NSC170958,C24H30N2,T0038,S4037,"Doxapram HCl"}

> <pdid>
PD009963

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46878366,64648,74764369}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 25  4  1  0
 25  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17925

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Bohemine

> <ctcr_id>
1687

> <supplier_cmpd_id>
T2029

> <smiles>
CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12

> <pd_targets>
{CCNB1,CCNB2,CCNB3,CDK1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","Regulation of mitotic cell cycle","Transcriptional Regulation by TP53","APC/C
-mediated degradation of cell cycle proteins","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradatio
n","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cd
c20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bohemine,189232-42-6,189232426,3-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)propan-1-ol,3((6(Benzylamino)9isopropyl9Hpurin2yl)amino)propan1ol,3-((6-(benzylamino)-9-(propan-2-yl)-9h-purin-2-yl)
amino)propan-1-ol,3((6(benzylamino)9(propan2yl)9hpurin2yl)amino)propan1ol,CHEMBL83980,CHEBI:86007,2-((3-hydroxypropyl)amino)-6-benzylamino-9-isopropylpurine,2((3hydroxypropyl)amino)6benzylamino9isopro
pylpurine,3-((6-(ben,3((6(ben,T2029,"EMD 203600",Bohemine,203600}

> <pdid>
PD038901

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2422}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -5.1906    6.0085    0.0000 C   0  0
   -5.1854    7.5085    0.0000 C   0  0
   -3.8838    8.2540    0.0000 C   0  0
   -2.5874    7.4995    0.0000 C   0  0
   -2.5925    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17926

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Bendroflumethiazide

> <ctcr_id>
5931

> <supplier_cmpd_id>
T1204

> <smiles>
N[S](=O)(=O)c1cc2c(NC(Cc3ccccc3)N[S]2(=O)=O)cc1C(F)(F)F

> <pd_targets>
{LMNA,KDM4E,CYP3A4,ABCB11,ALDH1A1,SLC12A3,KCNMA1,CA1,CA2,CA4}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,"Ion channel",Eraser,"Cytochrome P450","Primary active transporter",Oxidoreductase,"Electrochemical transporter","Voltage-gated ion c
hannel",Lyase,"Lysine demethylase","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Potassium channels","Jumonji domain-containing","Cytochrome P450 family 3A","
ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Calcium-activated potassium channel","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Voltage-gated ion channels","Carbon
ic anhydrases","1.14.11.- Histone demethylases","CYP3 family","ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium chan
nels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","Transport of small molecules",Mitotic,"Metabolism of lipids","Biological oxidations","Disorders of transmembrane transporters","Platelet ho
meostasis","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Phase I - Functionali
zation of compounds","SLC transporter disorders","Nitric oxide stimulates guanylate cyclase","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Mitotic Metaphase and
 Anaphase","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Ethanol oxidation","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 family signaling
","Mitotic Anaphase","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Synthesis of
 bile acids and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC12A1,SLC12A3}

> <broad_moa>
{"sodium/potassium/chloride transporter inhibitor"}

> <synonyms>
{BENDROFLUMETHIAZIDE,Bendrofluazide,73-48-3,73483,Naturetin,Aprinox,Benzhydroflumethiazide,Benzylrodiuran,Berkozide,Centyl,Pluryl,Neo-naclex,Neonaclex,Bentride,Bristuric,Bristuron,Flumesil,Niagaril,Pl
usuril,Poliuron,Sinesalin,Sodiuretic,Thiazidico,Benuron,I,T1204,SAM002264598,1503104,Prestw-784,Bendroflumethiazide,CPD000058802}

> <pdid>
PD001076

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{2315}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 C   0  0
   -4.3452   -0.0184    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  9  1  0
 17 13  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17927

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
CVT-313

> <ctcr_id>
1248

> <supplier_cmpd_id>
T3195

> <smiles>
COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1

> <pd_targets>
{CCNA2,CDK2,CCNE1,CCNE2,CDK1,CCNB1,CCNH,CDK7,MNAT1,CCNT1,CDK9,CDK5,CDK5R1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Regulation of mitotic cell cycle","Generic Transcription Pathway","APC/C-mediated degradation of cell cycle p
roteins","Transcriptional Regulation by TP53","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","APC/C:Cdc20 mediated degradation of mitotic 
proteins","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cd
c20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT31,CVT-313,CVT313,199986-75-9,199986759,"Cdk2 Inhibitor III","CVT 313",UNII-T5490K8I7S,UNIIT5490K8I7S,CHEMBL80713,T5490K8I7S,2(bis-(Hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine,2
(bis(Hydroxyethyl)amino)6(4methoxybenzylamino)9isopropylpurine,AC1OCFD4,"NG 26",NG-36,NG36,GTPL5948,SCHEMBL1394958,DTXSID30173812,HMS3229E16,BCP17295,EX-A,EXA,T3195,"EMD 238803",238803}

> <pdid>
PD012597

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6918386}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 F   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   11.6003    2.2464    0.0000 O   0  0
   11.6003    0.7464    0.0000 C   0  0
   10.3010   -0.0032    0.0000 O   0  0
   12.9003   -0.0036    0.0000 C   0  0
   14.2003    0.7464    0.0000 C   0  0
   15.5003   -0.0036    0.0000 C   0  0
   15.5003   -1.5036    0.0000 O   0  0
   16.7995    0.7460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17928

> <plate>
PLATE 005

> <well>
F12

> <supplier_cmpd_name>
Flupirtine maleate

> <ctcr_id>
7105

> <supplier_cmpd_id>
T6504

> <smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D 9998",MLS006010189,SCHEMBL124708,SCHEMBL505668,HMS3884I11,s1334,AKOS015896217,CCG-268888,CCG268888,AS-11736,AS11736,SMR003875136,D9998,SW219388-1,SW2193881,S1334,"Flupirtine maleate"}

> <pdid>

> <targets>
{Antimetabolites}

> <classes>
{}

> <pubchem_cids>
{6536833}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0134    5.9950    0.0000 Cl  0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 24  4  1  0
 24  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17929

> <plate>
PLATE 005

> <well>
F13

> <supplier_cmpd_name>
NG-52

> <ctcr_id>
5888

> <supplier_cmpd_id>
T2028

> <smiles>
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12

> <pd_targets>
{SRC,CDK1,EIF2AK2,MERTK,CDC28,CCNB1,PHO85,GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","Tyrosine protein kinase Src family","CMGC protein kinase CDK family","Other protein 
kinase PEK family","Tyrosine protein kinase Axl family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily","Other protein kinase PKR","CMGC protein kinase CDK2","CMGC protein kinase
 CDK5 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Other p
rotein kinases","Glycogen synthase kinase (GSK) family","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","PEK family","Receptor tyrosine kinases (RTKs)","GSK subfamily","Src family","Other PEK
 family kinases","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle",Disease,Hemostasis,"Signaling by Receptor Tyrosine Kinases",Mitotic,"Infectious disease","Cell surface interactions at the vascular wall","Signaling by NTRKs","Regu
lation of mitotic cell cycle","Influenza Infection","SARS-CoV Infections","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","NS1 Mediated Effects on Host Pathways","SARS-
CoV-1 Infection","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Inhibition of PKR","SARS-CoV-1 Genome Replication and Transcription","Signalling t
o RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 genome","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the
 cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NG 52",212779-48-1,212779481,"compound 52",NG-52,NG52,2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE,2(2HYDROXYETHYLAMINO)6(3CHLOROANILINO)9ISOPROPYLPURINE,"compound 52 (PMID: 9677190
)",CHEMBL311228,C16H19ClN6O,OLP,2-((6-((3-chlorophenyl)amino)-9-isopropyl-9H-purin-2-yl)amino)ethan-1-ol,2((6((3chlorophenyl)amino)9isopropyl9Hpurin2yl)amino)ethan1ol,compound52,3b,T2028,"EMD 234503",
234503}

> <pdid>
PD004504

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2856}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 Cl  0  0
   -7.8059    2.9863    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 17 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17930

> <plate>
PLATE 005

> <well>
F14

> <supplier_cmpd_name>
ML335

> <ctcr_id>
12264

> <supplier_cmpd_id>
T4224

> <smiles>
CS(=O)(=O)Nc1ccc(cc1)C(=O)NCc1c(cc(cc1)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML335,825658-06-8,825658068,"N-((2,4-dichlorophenyl)methyl)-4-(methanesulfonamido)benzamide","N((2,4dichlorophenyl)methyl)4(methanesulfonamido)benzamide","N-((2,4-Dichlorophenyl)methyl)-4-((Methylsul
fonyl)amino)benzamide","N((2,4Dichlorophenyl)methyl)4((Methylsulfonyl)amino)benzamide","ML 335","N-(2,4-Dichlorobenzyl)-4-(methylsulfonamido)benzamide","N(2,4Dichlorobenzyl)4(methylsulfonamido)benzami
de",Q6F,SCHEMBL20287493,BCP28963,EX-A,EXA,T4224}

> <pdid>
PD078521

> <targets>
{TREK-1,TREK-2}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{1243054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 Cl  0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 19  1  0
 26 27  2  0
 27  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17931

> <plate>
PLATE 005

> <well>
F15

> <supplier_cmpd_name>
Purvalanol A

> <ctcr_id>
7683

> <supplier_cmpd_id>
T2059

> <smiles>
CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1

> <pd_targets>
{KMT2A,MEN1,STAT6,CDK1,MAPK3,SRC,CDK2,CDK4,CCNA1,CCNA2,CCND1,CDC28,CDK5,CDK5R1,MAPK1,MAPT,CYP1A2,PAK4,CCNE1,CCNE2,DYRK1A,LEF,CYP3A4,CYP2D6,INSR,KDM4E,HIF1A,CCNB1,TSHR,RORC,PFMRK,HSD17B10,CYP2C9,CCNB2,
CCNB3,PRKACA,PRKACB,PRKACG,CYP2C19,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,Kinase,"Cytochrome P450",Protease,Eraser,"Family A G protein-coupled receptor","Nuclear recep
tor",Oxidoreductase,Bromodomain,"Protein Kinase","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","Lysine demethylase","Peptide receptor (family A GP
CR)","Nuclear hormone receptor subfamily 1","Cysteine protease","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 1A","STE protein kinase group","Metallo protease MAE clan"
,"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Jumonji domain-containing","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","AGC protein kin
ase group","Cysteine protease CA clan","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","STE protein kinase STE20 family","
CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6","Tyrosine protein kinase InsR family","Nuclear hormone receptor subfamily 1 group F member 3"
,"Cytochrome P450 2C9","AGC protein kinase PKA family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK2",
"STE protein kinase PAKB subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Transcription factors","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear h
ormone receptors","STAT transcription factors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CYP1 family","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CY
P3 family","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","Cyclin-dependent kinase (CDK) family","Mitogen
-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CDK1 subfamily","ERK subfamily","Non-rece
ptor tyrosine kinases (nRTKs)","CDK4 subfamily","PAKB subfamily","Dyrk1 subfamily","CDK5 subfamily","Receptor tyrosine kinases (RTKs)","Src family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology",Disease,"Cellular responses to external stimuli","Innate Immu
ne System",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Nervous system development","Infectious d
isease","Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Metabolism of amino acids and derivatives","Cytosolic sensors of pathogen-associated DNA",
"Regulation of mitotic cell cycle","Toll-like Receptor Cascades","Signaling by NTRKs","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynapti
c signal transmission","Phase I - Functionalization of compounds","Axon guidance","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates A
KT signaling","Cellular response to hypoxia","Leishmania infection","Branched-chain amino acid catabolism","STING mediated induction of host immune responses","APC/C-mediated degradation of cell cycle
 proteins","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G1 Phase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - a
rranged by substrate type","Signaling by ROBO receptors","G0 and Early G1","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Oxy
gen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Ethanol oxidation","STAT6-mediated induction of 
chemokines","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","Regulation of TP53 Activity","Cyclin D ass
ociated events in G1","Post NMDA receptor activation events",Xenobiotics,"Activation of RAC1","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Signalling to RAS","Regulati
on of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the ce
ll cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets",
"ERKs are inactivated"}

> <broad_targets>
{CDK1,CDK2,CDK4,CDK5,CSNK1G3,RPS6KA1,SRC}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"purvalanol A",212844-53-6,212844536,Purv,2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine,2(1RIsopropyl2hydroxyethylamino)6(3chloroanilino)9isopropylpurine,6-((3-chloro)ani
lino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine,6((3chloro)anilino)2(isopropyl2hydroxyethylamino)9isopropylpurine,CHEMBL23327,UNII-YP483E75C4,UNIIYP483E75C4,NG-60,NG60,CHEBI:47600,"NG 60",YP
483E75,1580,"Purvalanol A"}

> <pdid>
PD006424

> <targets>
{cdk}

> <classes>
{}

> <pubchem_cids>
{456214}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   11.4855   -3.3824    0.0000 H   0  3
    8.9855   -3.3824    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 N   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17932

> <plate>
PLATE 005

> <well>
F16

> <supplier_cmpd_name>
Phenformin hydrochloride

> <ctcr_id>
4077

> <supplier_cmpd_id>
T1453

> <smiles>
[H+].[Cl-].NC(N)=NC(N)=NCCc1ccccc1

> <pd_targets>
{TSHR,CYP2D26,HIF1A,CYP2D6,LMNA,MAPT,SLC22A1,SLC22A2,PRKAA1,KCNJ8}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein",Transporter,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical 
transporter",Kinase,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Protein Kinase","Potassium channels","Glycohormone r
eceptor","Cytochrome P450 family 2D","SLC22 family of organic cation and anion transporters","CAMK protein kinase group","Inwardly rectifying potassium channel","Cytochrome P450 2D2","Cytochrome P450 
2D6","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Glycoprotein ho
rmone receptors","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","Organic cati
on transporters (OCT)","CAMK-like (CAMKL) family","Inwardly rectifying potassium channels","AMPK subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Gene expression (Transcription)","Infectious disease","Cellular responses to
 stress","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","Potassium Channels","Leishmania infection","C
ellular response to hypoxia","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic acids","metal i
ons and amine compounds","Generic Transcription Pathway","Inwardly rectifying K+ channels","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor
 Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Organic cation/anion/zwitterion transport","Transcriptio
nal Regulation by TP53","ATP sensitive Potassium channels","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","O
rganic cation transport","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of
 NMDARs","Regulation of TP53 Activity through Phosphorylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026750110,"PHENFORMIN HYDROCHLORIDE",834-28-6,834286,"Phenformin HCl","Phenethylbiguanide hydrochloride",Meltrol,Dipar,Meltrol-50,Meltrol50,"1-Phenethylbiguanide hydrochloride","1Phenethylbiguani
de hydrochloride","Phenformin (hydrochloride)","USAF VI-6","USAF VI6","Imidodicarbonimidic di",S2542,1505983,Prestw-179,"Phenformin hydrochloride"}

> <pdid>
PD009649

> <targets>
{AMPK}

> <classes>
{antidiabetic}

> <pubchem_cids>
{657277,13266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    5.2186    3.6345    0.0000 C   0  0
    6.1033    2.4232    0.0000 C   0  0
    7.5946    2.5841    0.0000 C   0  0
    6.7098    3.7951    0.0000 C   0  0
    5.4982    1.0526    0.0000 N   0  0
    4.0320    0.7358    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2519   -1.3615    0.0000 C   0  0
    5.7201   -2.7865    0.0000 C   0  0
    4.7201   -3.9046    0.0000 N   0  0
    7.1884   -3.0935    0.0000 N   0  0
    8.1884   -1.9755    0.0000 C   0  0
    7.7201   -0.5504    0.0000 N   0  0
    6.2519   -0.2434    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17933

> <plate>
PLATE 005

> <well>
F17

> <supplier_cmpd_name>
1 nM-PP1

> <ctcr_id>
3497

> <supplier_cmpd_id>
T2153

> <smiles>
CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14

> <pd_targets>
{CDK2,PRKACA,SRC,RIPK2,PRKD1,MAPK8,LCK,ABL1,CDPK1,FYN,CSK,CAMK2A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase CDK family"
,"AGC protein kinase PKA family","Tyrosine protein kinase Src family","TKL protein kinase RIPK family","CAMK protein kinase PKD family","CMGC protein kinase MAPK family","Tyrosine protein kinase Abl f
amily","Tyrosine protein kinase Csk family","CAMK protein kinase CAMK2 family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-de
pendent protein kinases","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated pro
tein kinases (MAP kinases)","CAMK2 family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK) family","JNK subfamily","Src family","Abl family","Csk f
amily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Immune System",Metabolism,Disease,"Neuronal System","RNA Polymerase II Transcription",Mitotic,"Signaling by Receptor Tyrosine Kin
ases","Innate Immune System","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Gen
eric Transcription Pathway","Mitotic G2-G2/M phases","Signaling by NTRKs","Toll-like Receptor Cascades","Sphingolipid metabolism","HIV Infection","Leishmania infection","Oncogenic MAPK signaling","Neu
rotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Sphingolipid de 
novo biosynthesis","Host Interactions of HIV factors","Parasite infection","Signaling by RAS mutants","Activation of NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Centrosome m
aturation","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Signaling downstream of RAS muta
nts","Post NMDA receptor activation events","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","Signalling to RAS",
"MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Nef and signal transduction","CREB1 phosphoryla
tion through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","p38MAPK events","activated TAK1 mediates p38 MAPK activation",
"MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","Activation of the AP-1 family of transcription factor
s"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NMPP,1-NM-PP1,1NMPP1,221244-14-0,221244140,"PP1 Analog II, 1NM-PP1","PP1 Analog II, 1NMPP1","1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine","1tertbutyl3(naphthalen1ylmeth
yl)1Hpyrazolo(3,4d)pyrimidin4amine","PP1 ANALOG II",NM-PP1,NMPP1,"Mutant Kinases Inhibitor II",1NM-PP1,"1 NM-PP1","1 NMPP1","1NM-PP1(PP1 Analog II)","1NMPP1(PP1 Analog II)",4-Amino-1-tert-butyl-3-(1,4
Amino1tertbutyl3(1,T2153,"EMD 529581","1 nM-PP1",529581}

> <pdid>
PD012664

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5154691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    6.5176  -10.3859    0.0000 C   0  0
    7.4010   -9.1736    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    9.0363   -6.3478    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0  1  0  0  0
   -5.2034    7.5029    0.0000 C   0  0
   -6.5039    8.2502    0.0000 C   0  0
   -7.8014    7.4976    0.0000 C   0  0  2  0  0  0
   -9.1020    8.2449    0.0000 C   0  0
   -7.7984    5.9976    0.0000 C   0  0
   -6.4978    5.2502    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    4.2066   -8.4888    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 26  1  0
  7 33  1  0
 33  3  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17934

> <plate>
PLATE 005

> <well>
F18

> <supplier_cmpd_name>
Glimepiride

> <ctcr_id>
4237

> <supplier_cmpd_id>
T0127

> <smiles>
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O

> <pd_targets>
{ABCB11,ALD,RORC,ABCC3,ABCC4,ABCC8,KCNJ11,KCNJ1,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Transporter,Enzyme,"Transcription factor","Ion channel","Primary active transporter","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","Nuclear hormone receptor 
subfamily 1","Potassium channels","Cytochrome P450 family 2","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Inwardly rectifying potassium channel","Cytochrome P450 f
amily 2C","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels",Enzymes,"ATP-binding cassette transporter family","Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","ABCB subfamily","1F. Retinoic acid-
related orphans","ABCC subfamily","Potassium channels","CYP2 family: drug metabolising subset","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,Disease,"Neuronal System","Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Platelet activatio
n","signaling and aggregation","Disorders of transmembrane transporters","Potassium Channels","Cellular responses to stress","Biological oxidations","Metabolism of steroids","Generic Transcription Pat
hway","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Inwardly rectifying K+ channels","Cellular response to hypoxia","Phase I - Functionalization of compounds","Bile acid 
and bile salt metabolism","Transcriptional regulation by RUNX3","Platelet degranulation","Defective ABCC8 can cause hypo- and hyper-glycemias","Potassium transport channels","Oxygen-dependent proline 
hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Recycling
 of bile acids and salts",Xenobiotics,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ11}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{AB00513874_11,AB0051387411,AB00513874-11,"AB00513874 11",glimepiride,93479-97-1,93479971,Amaryl,Glimepirid,Amarel,Glimepirida,Glimepiridum,Hoe-490,Hoe490,Glimepride,cis-Glimepiride,cisGlimepiride,"HO
E 490",UNII-24T6XIR2MZ,UNII24T6XIR2MZ,684286-46-2,684286462,CHEBI:5383,UNII-6KY687524K,UNII6KY687524K,Endial,24T6XIR2MZ,MFCD00878417,6KY687524K,NCGC00016960-,NCGC00016960,T0127,SAM001246710,Prestw-651
,Glimepiride,CPD000466368}

> <pdid>
PD000671

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3476}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.4289  -10.2253    0.0000 C   0  0
   11.1294  -10.9745    0.0000 C   0  0
   11.1290  -12.4745    0.0000 C   0  0
   12.4281  -11.7250    0.0000 C   0  0
    9.8319  -10.2254    0.0000 C   0  0
    9.6751   -8.7336    0.0000 O   0  0
    8.2168   -8.4417    0.0000 C   0  0
    7.6035   -7.0719    0.0000 C   0  0
    6.1107   -6.9172    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    7.4579   -9.7208    0.0000 N   0  0
    8.4616  -10.8355    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 12 22  2  0
 22 23  1  0
 23 10  2  0
  7 24  2  0
 24 25  1  0
 25  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17935

> <plate>
PLATE 005

> <well>
F19

> <supplier_cmpd_name>
SNS-032

> <ctcr_id>
2475

> <supplier_cmpd_id>
T6049

> <smiles>
CC(C)(C)c1oc(CSc2sc(NC(=O)C3CCNCC3)nc2)nc1

> <pd_targets>
{MAPK6,BRSK2,MAK,HIPK2,CDK1,CIT,CDK9,CCNB1,FLT3,CSNK1E,AURKA,CDKL2,MAP3K7,CCNE1,CDK2,MKNK1,CDK19,CDK8,AURKC,CLK1,CDK7,CLK2,CDK5,CDK3,CDK16,CDK14,DCLK3,DCLK1,STK17A,DYRK1B,MAPK4,CCNH,CSNK1D,DYRK2,DYRK1
A,MYLK3,CCND1,CDK4,IRAK3,CCNE2,PRKD1,CDKL5,HIPK3,RIOK2,PRKD3,GSK3A,MELK,MAPK10,CDK11A,CLK4,DCLK2,STK36,GAK,CDK17,PAK3,CDK15,HIPK1,PHKG2,MKNK2,MYLK2,COQ8B,TAOK3,NUAK2,MAPK15,PRKD2,TGFBR2,PHKG1,MYLK4,PR
KAA1,BRAF,CASK,TAOK2,MYLK,CSNK1A1,CCND2,CCND3,MAPK7,GSK3B,MAST1,TAOK1,RPS6KA5,CDK11B,CCNB2,CCNB3,CDKL3,CCNT1,ULK1,CILK1,CDK13,FLT1,CDK18,CCNA2,MNAT1,CDK5R1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Other protein kinase group","TK
L protein kinase group","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase RCK family","CMGC protein k
inase DYRK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","Tyrosine protein kinase PDGFR family","CK1 protein kinase CK1 family","Other protein kinase AUR family","CMGC prot
ein kinase CDKL family","TKL protein kinase MLK family","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase DAPK family","CAM
K protein kinase MLCK family","TKL protein kinase IRAK family","CAMK protein kinase PKD family","Atypical protein kinase RIO family","CMGC protein kinase GSK family","Other protein kinase ULK family",
"Other protein kinase NAK family","STE protein kinase STE20 family","CAMK protein kinase PHk family","Atypical protein kinase ABC1 family","TKL protein kinase STKR family","TKL protein kinase RAF fami
ly","AGC protein kinase MAST family","AGC protein kinase RSK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase ERK3","CAMK protein kinase BRSK subfamily","CMGC protein kinase MAK","C
MGC protein kinase HIPK subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CAMK protein kinas
e MNK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase PFTAIRE","CMG
C protein kinase Dyrk1 subfamily","CMGC protein kinase Dyrk2 subfamily","Atypical protein kinase RIO2 subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase JNK subfamily","CMGC protein 
kinase PITSLRE subfamily","CMGC protein kinase PCTAIRE","STE protein kinase PAKA subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase TAO subfamily","CAMK protein kinase NuaK subf
amily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase ERK5","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC fami
lies","Receptor kinases","CK1: Casein kinase 1",Atypical,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Mitogen-activated protein kinases (MAP kinases)","CAMK-like (CAMKL) famil
y","RCK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","DMPK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family"
,"Other protein kinases","Cyclin-dependent kinase-like (CDKL) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CLK family","DCAMKL family","Death-associated kinase
 (DAPK) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase D (PKD) family","RIO family","Glycogen synthase kinase (GSK) family","STE20 family","Phosphorylase kinase (PHK) family","ABC1 
family","CASK family","MAST family","RSK family","ERK subfamily","BRSK subfamily","HIPK subfamily","CDK1 subfamily","Other DMPK family kinases","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","Aur
ora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","MKN subfamily","CDK8 subfamily","CDK7 subfamily","CDK5 subfamily","TAIRE subfamily","Dyrk1 subfamily","Dyrk2 subfamily","Interleukin-1 rec
eptor-associated kinase (IRAK) family","CDK4 subfamily","RIO2 subfamily","GSK subfamily","MELK subfamily","JNK subfamily","PITSLRE subfamily","Unc-51-like kinase (ULK) family","Numb-associated kinase 
(NAK) family","PAKA subfamily","ABC1-B subfamily","TAO subfamily","NuaK subfamily","Erk7 subfamily","Receptor serine/threonine kinase (RSTK) family","AMPK subfamily","RAF family","MSK subfamily","CRK7
 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily","Type II receptor serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family
"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,"Immune System",Metabolism,"Metabolism of RNA","Vesicle-mediated transport","Developmental Biology","Neuronal System",Auto
phagy,"MAPK family signaling cascades","RNA Polymerase II Transcription",Mitotic,"Signaling by Rho GTPases","Infectious disease","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Metabo
lism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","rRNA processing","Membrane Trafficking","Nervous system development","Metabolism of carbohydrates","
Transmission across Chemical Synapses",Macroautophagy,"MAPK6/MAPK4 signaling","Generic Transcription Pathway","Regulation of mitotic cell cycle","RHO GTPase Effectors","HIV Infection","Signaling by In
sulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by FGFR","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Mitotic G1 phase and G1/S tran
sition","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Axon guidance","Glycogen metabolism","Signaling by TGF-beta 
Receptor Complex in Cancer","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by WNT in cancer","M Phase","Selective autophagy","Signaling by VEGF","Tra
nscriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","RHO GTPases activate CIT","HIV Life Cycle","Insulin receptor signalling cascade","G2/M Transition","Toll Like Rece
ptor 4 (TLR4) Cascade","Signaling by FGFR4","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","G0 and Early G1","Toll Like Receptor 2 (TLR2) Cascade","Sphingolip
id de novo biosynthesis","G1 Phase","Major pathway of rRNA processing in the nucleolus and cytosol","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","
EPH-Ephrin signaling","Glycogen breakdown (glycogenolysis)","Loss of Function of SMAD2/3 in Cancer","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","RHO GTPases acti
vate PAKs","Signaling by AMER1 mutants","Mitotic Metaphase and Anaphase",Mitophagy,"VEGF ligand-receptor interactions","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degra
dation of mitotic proteins","Late Phase of HIV Life Cycle","IRS-mediated signalling","Centrosome maturation","MyD88-independent TLR4 cascade","Negative regulation of FGFR4 signaling","Constitutive Sig
naling by NOTCH1 HD+PEST Domain Mutants","Toll Like Receptor TLR6:TLR2 Cascade","Cyclin D associated events in G1","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma 
membrane","Ephrin signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Truncations of AMER1 destabilize the des
truction complex","Mitotic Anaphase","Receptor Mediated Mitophagy","TP53 Regulates Transcription of DNA Repair Genes","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activit
y through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","PI3K Cascade","Loss of proteins required for interphase microtubule organization fr
om the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Spry regulation of FGF signaling","Regulation of TP53 Expression and Degradation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Re
plication of the SARS-CoV-1 genome","MAP kinase activation","Recruitment of mitotic centrosome proteins and complexes","Prolonged ERK activation events","Separation of Sister Chromatids","APC:Cdc20 me
diated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 com
plex within TLR4 complex","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat
-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1
 Tat","ERKs are inactivated"}

> <broad_targets>
{CDK2,CDK7,CDK9}

> <broad_moa>
{"CDK inhibitor","cell cycle inhibitor","MCL1 inhibitor"}

> <synonyms>
{MS38703,SNS-032,SNS032,345627-80-7,345627807,BMS-387032,BMS387032,"SNS 032","BMS 387032","SNS-032 (BMS-387032)","SNS032 (BMS387032)",UNII-9979I93686,UNII9979I93686,"SNS-032 (hydrochloride)","SNS032 (
hydrochloride)",CHEMBL296468,C17H24N4O2S2,"345627-80-7 (free base)","345627807 (free base)",9979I93686,BMS-387072,BMS387072,Kinome_3820,Kinome3820,Kinome-3820,"Kinome 3820",PubChem16670,Tube004,c,T604
9,S1145,SNS-032(BMS-387032)}

> <pdid>
PD003662

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3025986}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2933   -8.2481    0.0000 N   0  0
    2.5920   -7.4959    0.0000 C   0  0
    2.5894   -5.9959    0.0000 O   0  0
    3.8933   -8.2436    0.0000 C   0  0
    5.1924   -7.4937    0.0000 C   0  0
    6.4914   -8.2437    0.0000 C   0  0
    6.4914   -9.7437    0.0000 C   0  0
    5.1924  -10.4937    0.0000 C   0  0
    5.1924  -11.9937    0.0000 C   0  0
    3.8934   -9.7437    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
 16 27  2  0
 27 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17936

> <plate>
PLATE 005

> <well>
F20

> <supplier_cmpd_name>
ML365

> <ctcr_id>
12265

> <supplier_cmpd_id>
T4316

> <smiles>
COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1

> <pd_targets>
{KCNK9,KCNK3,GRM5}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family C G protein-coupled receptor","Potassium channels","Small molecule receptor (family C GPCR)","Two-pore domain potassium channel",
"Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Potassium channels","Metabotropic glutamate receptors","Two P domain potassium channels"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Potassium Channels","Signaling by GPCR","Tandem pore domain potassium channels","GPCR downstream signalling","TWIK-releated acid-sensitive K+ channel (TASK)",
"G alpha (q) signalling events"}

> <broad_targets>
{KCNK3,KCNK9}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{ML365,947914-18-3,947914183,ML-365,2-methoxy-N-(3-(3-methylbenzamido)phenyl)benzamide,2methoxyN(3(3methylbenzamido)phenyl)benzamide,2-methoxy-N-(3-((3-methylbenzoyl)amino)phenyl)benzamide,2methoxyN(3
((3methylbenzoyl)amino)phenyl)benzamide,CHEMBL1081188,"ML 365",2-Methoxy-N-(3-((3-methylbenzoyl)amino)phenyl)benzamide,2MethoxyN(3((3methylbenzoyl)amino)phenyl)benzamide,MLS004829579,SCHEMBL19642749,H
MS3741G0,T4316}

> <pdid>
PD015823

> <targets>
{TASK-1}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{46785920}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 C   0  0
    0.5656    5.1112    0.0000 S   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17937

> <plate>
PLATE 005

> <well>
F21

> <supplier_cmpd_name>
SC-514

> <ctcr_id>
1461

> <supplier_cmpd_id>
T2118

> <smiles>
NC(=O)c1sc(cc1N)c2cscc2

> <pd_targets>
{MAPT,IKBKB,ALDH1A1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Kinase,Oxidoreductase,"Protein Kinase","Other protein kinase group","Other protein kinase IKK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","IKK family"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Transmission across Chemical Synapses","Innate Immune System","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","
Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 4 (TLR4) Cascade","Ethanol oxidation","Post NMDA rece
ptor activation events","MyD88-independent TLR4 cascade","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{IKBKB}

> <broad_moa>
{"IKK inhibitor","SYK inhibitor"}

> <synonyms>
{C51,SC-514,SC514,354812-17-2,354812172,"Sc 514","4-Amino-(2,3'-bithiophene)-5-carboxamide","4Amino(2,3'bithiophene)5carboxamide",3-amino-5-thiophen-3-ylthiophene-2-carboxamide,3amino5thiophen3ylthiop
hene2carboxamide,3-amino-5-(thiophen-3-yl)thiophene-2-carboxamide,3amino5(thiophen3yl)thiophene2carboxamide,CHEMBL193093,3-amino-5-(3-thienyl)thiophene-2-carboxamide,3amino5(3thienyl)thiophene2carboxa
mide,3-amino-5-(3-thio,3amino5(3thio,T2118,3318,EI-343,S4907,"SC 514"}

> <pdid>
PD010663

> <targets>
{IKK,I??B/IKK,I?B/IKK,IKK2}

> <classes>
{NF-?B}

> <pubchem_cids>
{2807869}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    6.3028   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 O   0  0
   -3.8794   -3.7535    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 13 24  1  0
 24 25  2  0
 25 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17938

> <plate>
PLATE 005

> <well>
F22

> <supplier_cmpd_name>
AUT1

> <ctcr_id>
12266

> <supplier_cmpd_id>
T5183

> <smiles>
CC[C@H]1NC(=O)N(C1=O)c1ccc(Oc2ccc(C)c(OC)c2)nc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{AUT1,1311136-84-1,1311136841,AUT-1,SCHEMBL1982377,CHEMBL4081326,EX-A2994,EXA2994,ZB1521,HY-117639,HY117639,CS-0066686,CS0066686,T5183}

> <pdid>
PD117578

> <targets>
{"Kv3.1b channels","Kv3.2a channels"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{53230344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 31  0  0  0  0            999 V2000
   12.5987   -4.5184    0.0000 H   0  3
   10.0987   -4.5184    0.0000 H   0  3
    7.5987   -4.5184    0.0000 Cl  0  5
    5.0987   -4.5184    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5775   -7.5047    0.0000 C   0  0
   -1.2739   -8.2485    0.0000 C   0  0
    0.0229   -7.4945    0.0000 C   0  0
    1.3242   -8.2405    0.0000 C   0  0
    1.3289   -9.7405    0.0000 C   0  0
    0.0322  -10.4945    0.0000 C   0  0
   -1.2692   -9.7485    0.0000 C   0  0
   -3.8738   -8.2610    0.0000 C   0  0
   -5.1778   -7.5196    0.0000 C   0  0
   -6.4719   -8.2780    0.0000 C   0  0
   -6.4621   -9.7780    0.0000 C   0  0
   -7.7563  -10.5365    0.0000 Cl  0  0
   -5.1582  -10.5195    0.0000 C   0  0
   -3.8641   -9.7610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 10 32  2  0
 32  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17939

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Meclizine dihydrochloride

> <ctcr_id>
165

> <supplier_cmpd_id>
T1110

> <smiles>
[H+].[H+].[Cl-].[Cl-].Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1

> <pd_targets>
{HIF1A,GAA,NR1I3,HPN,KMT2A,MEN1,ALD,ALOX15,RORC,CYP3A4,LMNA,MAPK1,HRH1,CYP2D6,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other nuclear protein","Membrane receptor",Hydrolase,"Nuclear receptor",Protease,Reader,Oxidoreductase,"Cytochrome P450",Kinase,"Family A G prote
in-coupled receptor","Nuclear hormone receptor subfamily 1","Serine protease",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
2","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Monoamine receptor"
,"Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group I member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cy
tochrome P450 3A4","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1I. Vitamin D receptor-like receptor
s",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP2 family: drug metabolising subset","CYP1 family","Mitogen-
activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction",Metabolism,"Cell Cycle","Immune System","Cellular responses to stress","Diseases of metabolism
","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids",Mitotic,"Innate Immune System","Signaling by GPCR","Biological oxidations","Cellular response to hyp
oxia","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Signaling by MET","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Toll-like Receptor Cascades","GPCR
 ligand binding","Phase I - Functionalization of compounds","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Nuclear Receptor transcription pathw
ay","MET Receptor Activation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) 
Cascade","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins an
d resolvins","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{NR1I3}

> <broad_moa>
{"constitutive androstane receptor (CAR) agonist"}

> <synonyms>
{"Meclizine dihydrochloride",1104-22-9,1104229,"Meclozine dihydrochloride","Meclizine hydrochloride",Bonamine,Postafen,Diadril,Vertizine,Taizer,V-Cline,VCline,"meclizine diHCl","Meclizine (dihydrochlo
ride)","Ancolan dihydrochloride",Postafene,1500376,Prestw-457,"MECLIZINE HYDROCHLORIDE"}

> <pdid>
PD010049

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{64713,51358256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.5836   -4.3986    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  0
 20 21  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17940

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
Estriol

> <ctcr_id>
4883

> <supplier_cmpd_id>
T1571

> <smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O

> <pd_targets>
{SHBG,SERPINA6,ESR1,CYP51,ALOX15,ESR2,SLC6A4,NR3C1,OR51E2,SLCO1A1,AMPC,UGT1A10}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor",Enzyme,Transporter,"Unclassified protein","Nuclear receptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter",Hydrolase,"Nuclear hormone recept
or subfamily 3","Cytochrome P450 family 51","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 51A","SLC06 neurotransmitter transporter family"
,"Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 51A1","Nuclear h
ormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 1",Transferase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","SLC superfamily of solute carriers","Steroid hormone receptors",Lipoxygenases,"SLC6 neurotransmitter transporter fami
ly","3A. Estrogen receptors","Monoamine transporter subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Neuronal System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Metabolism of steroids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","N
eurotransmitter clearance","GPCR downstream signalling","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Biosynthesis of DPA-derived SPMs","Negative regulation of the PI3K/AKT n
etwork","Serotonin clearance from the synaptic cleft","FOXO-mediated transcription","G alpha (s) signalling events","Glucocorticoid biosynthesis","RUNX1 regulates estrogen receptor mediated transcript
ion","Biosynthesis of DPAn-3 SPMs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Olfactory Signaling Pathway","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biological oxidations","Phase II - Conjugation of compounds",Glucuronidation}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{SR-05000001622,SR05000001622,Spectrum_001054,Spectrum001054,Spectrum-001054,"Spectrum 001054",Spectrum2_000963,Spectrum2000963,Spectrum2-000963,"Spectrum2 000963",Spectrum3_000423,Spectrum3000423,Spe
ctrum3-000423,"Spectrum3 000423",Spectrum4_000542,Spectrum4000542,Spectrum4-000542,"Spectrum4 000542",Spectrum5_000676,Spectrum5000676,Spectrum5-000676,"Spectrum5 000676",BSPBio_002006,BSPBio002006,BS
PBio-002006,"BSPBio 002006",KBioGR_001203,KBioGR001203,KBioGR-001203,"KBioGR 001203",KBioSS_001534,KBioSS001534,KBioSS-001534,"KBioSS 001534",DivK1c_000605,DivK1c000605,DivK1c-000605,"DivK1c 000605",S
PECTRUM1500285,SPBio_000965,SPBio000965,SPBio-000965,"SPBio 000965",SCHEMBL13875387,BDBM25806,CHEBI:91566,HMS501O07,KBio1_000605,KBio1000605,KBio1-000605,"KBio1 000605",KB,T1571,1500285,Estriol,ESTRIO
L}

> <pdid>
PD001139

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{5317223}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17941

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
Chlorpheniramine maleate

> <ctcr_id>
6680

> <supplier_cmpd_id>
T1553

> <smiles>
CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chlorpheniramine maleate",113-92-8,113928,Piriton,"Chlorphenamine Maleate",Antagonate,Kloromin,"Chlorphenamine hydrogen maleate","Chlorpheniramine (maleate)",MFCD00069225,Polaronil,C16H19ClN2.C4H4O4
,"Chlorphenamine maleates","Chloropheniramine male",T1553,T0785,T0205,S1816,SAM001247022,Prestw-117,"Dexchlorpheniramine Maleate","Brompheniramine hydrogen maleate","Chlorpheniramine Maleate",CPD00046
6271}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5281068,5284366}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17942

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
Estradiol

> <ctcr_id>
390

> <supplier_cmpd_id>
T1048

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{ESR1,ESR2,AR,AOX1,SHBG,GPER1,LMNA,MAPT,PMP22,ALOX15,SULT1A1,TSHR,ESRRA,KCNMA1,CYP3A4,BLM,PGR,SERPINA6,HSD17B10,ALDH1A1,CYP1B1,RECQL,ESRRB,SMN1,SLC22A1,SLC6A4,SLC22A3,CACNA1C,GPBAR1,NR3C1,CYP2B6,STS,S
LC6A3,SLCO1A1,SLC22A2,NR1I2,CHRNA4,MT-ATP6,BECN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Ion channel","Epigenetic regulator",Transporter,"Nuclear
 receptor",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Cytochrome P450",Reader,"Electrochemical transporter",Hydrolase,"Ligand-gated ion channel","Nuc
lear hormone receptor subfamily 3","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","Cytochrome P450 family 1","Methyl-lysin
e/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","N
uclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 3 g
roup B","Calcium-activated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1B","Tudor domain","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter tra
nsporter family","Cytochrome P450 family 2B","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group I","Nicotinic acetylcholine receptor alpha subun
it","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Steroid-like ligand recepto
r","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 3 gro
up B member 2","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute
 carriers","Ligand-gated ion channels","F-type and V-type ATPases","Steroid hormone receptors","G protein-coupled estrogen receptor",Lipoxygenases,"Glycoprotein hormone receptors","3B. Estrogen-relate
d receptors","Potassium channels","CYP3 family","CYP1 family","SLC22 family of organic cation and anion transporters","SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Bile 
acid receptor","CYP2 family: drug metabolising subset","1I. Vitamin D receptor-like receptors","Nicotinic acetylcholine receptors","F-type ATPase","3A. Estrogen receptors","3C. 3-Ketosteroid receptors
","Calcium- and sodium-activated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Cell Cycle","Neuronal System","Developmental Biology",Disease,Hemostasis,"DNA Repair","Metabolism of RNA","Transport of small molec
ules","Metabolism of proteins","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of vitamins and cofactors","Signaling by GPCR",Mitotic,"Transmission across 
Chemical Synapses","Nervous system development","Metabolism of lipids","Biological oxidations","Infectious disease","Platelet homeostasis","DNA Double-Strand Break Repair","Metabolism of amino acids a
nd derivatives","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Post-translational protein modification","The citric acid (TCA) cycle a
nd respiratory electron transport","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of
 compounds","Leishmania infection","Nitric oxide stimulates guanylate cyclase","Homology Directed Repair","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization o
f compounds","snRNP Assembly","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","Axon guidance","Sphingolipid metabolism","SLC transporter disor
ders",SUMOylation,"Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","SARS-CoV Infections","Transcriptional regulation by RUNX1","N
egative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX2","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase
","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytosolic sulfonation of small molecules","Leishmania parasite growth and survival","cGMP effects","Biosynt
hesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones","Ethanol oxidation","Cytochrome P450 - arranged by substrate t
ype","Nuclear Receptor transcription pathway","Organic cation/anion/zwitterion transport","Serotonin clearance from the synaptic cleft","NCAM signaling for neurite out-growth","FOXO-mediated transcrip
tion","Glycosphingolipid metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","SUMO E3 ligases SUMOylate target proteins","Acetylcholine binding and downstream events","Format
ion of ATP by chemiosmotic coupling","SARS-CoV-1 Infection","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates bone developmen
t","Peptide ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Regu
lation of RUNX2 expression and activity","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Glucocorticoid biosynthesis","Endogenous sterols","Organic cation transport","NCAM1 in
teractions","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes",Xenobiotics,"SUMOylation of intracellular receptors","Postsynaptic nicotinic acetylcholine receptors","Tran
slation of Replicase and Assembly of the Replication Transcription Complex","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","B
iosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","CYP2
E1 reactions","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchan
ge"}

> <broad_targets>
{ESR1,ESR2,GPER1,KCNMA1,NR1I2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW44,estradiol,beta-Estradiol,betaEstradiol,17beta-Estradiol,17betaEstradiol,50-28-2,50282,Oestradiol,Dihydrofolliculin,Estrace,Ovocyclin,Vivelle,progynon,Dihydrotheelin,Dihydroxyestrin,Aquadiol,D
iogynets,Gynergon,Gynoestryl,Diogyn,Oestroglandol,Aerodiol,Corpagen,Dimenformon,Estrovite,T3378,T1048,SAM001247032,Prestw-441,17±-Estradiol,Estradiol,CPD000059126,"Estradiol-17 beta"}

> <pdid>
PD002343

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5757}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.3449   -4.1423    0.0000 H   0  3
    8.8449   -4.1423    0.0000 Cl  0  5
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.9200   -5.6276    0.0000 C   0  0
    6.3449   -5.1590    0.0000 C   0  0
    6.3397   -3.6591    0.0000 C   0  0
    4.9115   -3.2005    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17943

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
Clemizole hydrochloride

> <ctcr_id>
3218

> <supplier_cmpd_id>
T1822L

> <smiles>
[H+].[Cl-].Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <pd_targets>
{RORC,TRPC6,CYP2C19,PKM,CYP2C9,TRPC3,TRPC4,HMOX2,HIF1A,CYP2D6,CYP3A4,CYP1A2,TSHR,CHRM1,TRPC5,LMNA,HRH4,TRPC7}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytoch
rome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","2.7.1.40 Pyruvate kinases","Haem oxygenase","G protein-coupled receptors","1F. Retinoic ac
id-related orphans","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",
"Histamine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Immune System","Cellular responses to external stimuli",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcripti
on","Nervous system development","Biological oxidations","Metabolism of carbohydrates","Innate Immune System","Cellular responses to stress","Metabolism of lipids","Infectious disease","Signaling by G
PCR",Mitotic,"Generic Transcription Pathway","Axon guidance","Phase I - Functionalization of compounds","Glucose metabolism","Neutrophil degranulation","Cellular response to hypoxia","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","M Phase","Transcriptional regulation by RUNX3","Netrin-1 signaling","Cytochrome P450 - arranged by substrate ty
pe",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like recept
ors)","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Role of second messengers in netrin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Histamine receptors","Initiation of Nuclear E
nvelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"Clemizole hydrochloride",1163-36-6,1163366,"Clemizole HCl","Clemizole (hydrochloride)",UNII-85W6I13D8M,UNII85W6I13D8M,"1163-36-6 (HCl)","1163366 (HCl)","Clemizole hydrochloride (JAN)",MLS000120342,8
5W6I13D8M,Allercur,SMR000058430,DSSTox_CID_25136,DSSToxCID25136,DSSTox-CID-25136,"DSSTox CID 25136",DSSTox_RID_80695,DSSToxRID80695,DSSTox-RID-80695,"DSSTox RID 80695",DSS,T1822,T1822L,1505990,Prestw-
227,Clemizole,"CLEMIZOLE HYDROCHLORIDE"}

> <pdid>
PD013315

> <targets>
{HCV,HCV Protease,Histamine Receptor}

> <classes>
{H1-antihistamine,Anti-infection,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5309446,657327,14412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 Cl  0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
    8.9894   -0.0154    0.0000 O   0  0
    8.9894   -1.5154    0.0000 C   0  0
    7.6901   -2.2650    0.0000 O   0  0
   10.2894   -2.2654    0.0000 C   0  0
   11.5894   -1.5154    0.0000 C   0  0
   12.8879   -2.2662    0.0000 O   0  0
   11.5908   -0.0146    0.0000 C   0  0
   12.8908    0.7354    0.0000 C   0  0
   14.1894   -0.0154    0.0000 O   0  0
   12.8922    2.2354    0.0000 O   0  0
   11.5906   -3.0454    0.0000 C   0  0
   10.2919   -3.7960    0.0000 O   0  0
   12.8897   -3.7951    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17944

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
Clomifene citrate

> <ctcr_id>
7048

> <supplier_cmpd_id>
T1193

> <smiles>
CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CLOMIPHENE CITRATE",50-41-9,50419,"50 41 9","Clomifene citrate",Clomid,Chloramiphene,"Clomiphene citrate (1:1)",Milophene,Serophene,Clostilbegyt,Clomivid,Clomphid,Dyneric,Genozym,Ikaclomin,43054-45-
1,43054451,"43054 45 1",Omifin,MER-41,MER41,SAM002699904,CPD001317855}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60974,74388156}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    1.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 N   0  3
    5.2070    4.4994    0.0000 C   0  0
    6.5043    3.7469    0.0000 C   0  0
    6.0690    2.4979    0.0000 C   0  0
   11.5999    2.2501    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  1  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  12   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17945

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Propionyl-L-carnitine hydrochloride

> <ctcr_id>
12267

> <supplier_cmpd_id>
T1182

> <smiles>
C(C(=O)O)[C@@H](OC(=O)CC)C[N+](C)(C)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CRAT}

> <broad_moa>
{"carnitine palmitoyltransferase inhibitor"}

> <synonyms>
{1979366,"Levocarnitine propionate hydrochloride",119793-66-7,119793667,Dromos,"(R)-Propionyl Carnitine Chloride","(R)Propionyl Carnitine Chloride","Propionyl-L-Carnitine hydrochloride","PropionylLCar
nitine hydrochloride",UNII-12FW2YBF04,UNII12FW2YBF04,"ST 261","Levocarnitine propionate (hydrochloride)",12FW2YBF04,"Propionyl L-carnitine hydrochl","Propionyl Lcarnitine hydrochl",T1182,"Propionyl-L-
carnitine hydrochloride"}

> <pdid>
PD028732

> <targets>
{H1 receptor,Others}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Others}

> <pubchem_cids>
{157836}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 C   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 C   0  0
   -9.0895    8.2570    0.0000 C   0  0
  -10.3886    7.5071    0.0000 C   0  0
  -10.3886    6.0071    0.0000 C   0  0
   -9.0896    5.2570    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23  5  1  0
 23  9  1  0
  6 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17946

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
Estradiol benzoate

> <ctcr_id>
7539

> <supplier_cmpd_id>
T0384

> <smiles>
C[C@]12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CC[C@H]2O

> <pd_targets>
{LMNA,PGR,AR,SHBG,SKA,ATM,ADORA3,SLC6A4,ESR1,NR3C1,ADRA2C,HTR2B,SLC6A2,FYN,ESR2}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Secreted protein",Enzyme,"Membrane receptor",Transporter,"Nuclear receptor",Protease,Kinase,"Family A G protein-coupled receptor","Electrochemical tran
sporter","Nuclear hormone receptor subfamily 3","Cysteine protease","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 
3 group C","Cysteine protease CA clan","Atypical protein kinase group","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 3 grou
p A","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cysteine protease C1A family","Atyp
ical protein kinase PIKK family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Adrenergic receptor","Serotonin r
eceptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group A member 2","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors","Steroid hormone receptors",
Atypical,"Adenosine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"5-Hydroxytryptamine receptors","Receptor kinases","3C. 3-Ketosteroid receptors","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","Monoamine transporter subfamily","3A. Estrogen receptors","TK: Tyrosine kinase","Other PIKK family kinases","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Signal Transduction","Neuronal System",Disease,Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Signaling by GPCR","Transmission acr
oss Chemical Synapses","Disorders of transmembrane transporters","Infectious disease","Intracellular signaling by second messengers","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoi
nts","GPCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","HIV Infection","PIP3 activates AKT signaling","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2
","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","FOXO-mediated transcription","D
efective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Mitotic Anaphase","RUNX2 regulates bone development","p53-Depende
nt G1 DNA Damage Response","Nucleotide-like (purinergic) receptors","RUNX1 regulates estrogen receptor mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neuronal
 genes","Amine ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Nuclear Envelope (NE) Reassembly","RUNX2 regu
lates osteoblast differentiation","Stabilization of p53","Adenosine P1 receptors",Adrenoceptors,"Serotonin receptors","Nef and signal transduction","Initiation of Nuclear Envelope (NE) Reformation","A
utodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"contraceptive agent"}

> <synonyms>
{"Estradiol Benzoate",T0384,S4110,"Estradiol benzoate"}

> <pdid>
PD001466

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5748261}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0  2  0  0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1997    1.4920    0.0000 C   0  0
   -6.4964    0.7381    0.0000 C   0  0
   -6.4919   -0.7619    0.0000 C   0  0
   -5.1906   -1.5080    0.0000 C   0  0
   -3.8938   -0.7540    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9001    3.7500    0.0000 C   0  0
   -3.8996    5.2500    0.0000 C   0  0
   -2.6003    5.9996    0.0000 C   0  0
   -2.5999    7.4996    0.0000 Cl  0  0
   -1.3016    5.2491    0.0000 C   0  0
   -1.3020    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 14 11  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17947

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
Levocetirizine

> <ctcr_id>
382

> <supplier_cmpd_id>
T1469

> <smiles>
OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{HRH1,TEK,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Protease,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Protein Kinas
e","Potassium channels","Cysteine protease CA clan","Monoamine receptor","TK protein kinase group","Voltage-gated potassium channel","Cysteine protease C1A family","Histamine receptor","Tyrosine prote
in kinase Tie family"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Histamine receptors","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-
gated potassium channels","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","MAPK family signaling cascades","Cardiac conduction","GPCR ligand binding","MAPK1/MAPK3 signaling","Phase 3 - rapid repolarisation","Cl
ass A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{H230000000,Levocetirizine,130018-77-8,130018778,"130018 77 8",Xyzal,(R)-cetirizine,(R)cetirizine,"(R) cetirizine",(-)-Cetirizine,()Cetirizine,"( ) Cetirizine",UNII-6U5EA9RT2O,UNII6U5EA9RT2O,"UNII 6U5
EA9RT2O","(R)-Cetirizine dihydrochloride","(R)Cetirizine dihydrochloride","(R) Cetirizine dihydrochloride",6U5EA9RT2O,Xarlin,"(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic aci
d","(2(4((R)(4chlorophenyl)(phenyl)methyl)piperazin1yl)ethoxy)acetic acid","(2 (4 ((R) (4 chlorophenyl)(phenyl)methyl)piperazin 1 yl)ethoxy)acetic acid",SMR000466315,Vozet,R-,R,T1469,T0089,SAM00124657
5,"Cetirizine dihydrochloride",CPD000466315}

> <pdid>
PD003052

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1549000,28145931}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  2  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
   -0.2851   -7.4666    0.0000 C   0  0
    0.7319   -8.5693    0.0000 O   0  0
   -1.7758   -7.6330    0.0000 C   0  0
   -2.3947   -6.2666    0.0000 C   0  0
    1.2212   -6.8711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  1  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 12 19  1  1
 13 20  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17948

> <plate>
PLATE 005

> <well>
G12

> <supplier_cmpd_name>
Methyldienedione

> <ctcr_id>
12268

> <supplier_cmpd_id>
T1377

> <smiles>
C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"estra-4,9-diene-3,17-dione","estra4,9diene3,17dione",5173-46-6,5173466,"19-Norandrosta-4,9-diene-3,17-dione","19Norandrosta4,9diene3,17dione",UNII-32XW5U770B,UNII32XW5U770B,"4,9-Esteadine-3,17-dione
","4,9Esteadine3,17dione",Trena,32XW5U770B,Methyldienedione,Trenbolin,"EC 610-717-6","EC 6107176",SCHEMBL669087,"Estra-4,9-dien-3,17-dione","Estra4,9dien3,17dione",DTXSID10199676,BC,T1377}

> <pdid>
PD055637

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9835169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   10.3425    0.6544    0.0000 H   0  3
    7.8425    0.6544    0.0000 Cl  0  5
    0.4211    0.0478    0.0000 C   0  0
    0.4303   -1.4522    0.0000 N   0  0
    1.7211   -2.1872    0.0000 C   0  0
    3.0298   -1.4522    0.0000 C   0  0
    3.0119    0.0359    0.0000 C   0  0
    4.3206    0.7709    0.0000 C   0  0
    4.2310    2.4382    0.0000 C   0  0
    5.3425    3.1732    0.0000 O   0  0
    4.0158    5.1094    0.0000 C   0  0
    2.9222    4.3565    0.0000 O   0  0
    3.0119    3.0119    0.0000 C   0  0
    1.7211    2.2768    0.0000 C   0  0
    1.7211    0.7888    0.0000 C   0  0
    0.4303    0.0359    0.0000 C   0  0
    0.4336   -1.4641    0.0000 O   0  0
   -0.8426    0.7709    0.0000 C   0  0
   -2.1155    0.0179    0.0000 C   0  0
   -3.4063    0.7530    0.0000 C   0  0
   -4.6792    0.0179    0.0000 C   0  0
   -4.6792   -1.4522    0.0000 C   0  0
   -5.7907   -2.4382    0.0000 O   0  0
   -5.1991   -3.8007    0.0000 C   0  0
   -3.6931   -3.6214    0.0000 O   0  0
   -3.4063   -2.1872    0.0000 C   0  0
   -2.1155   -1.4701    0.0000 C   0  0
   -0.8247   -2.1872    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
 28  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17949

> <plate>
PLATE 005

> <well>
G13

> <supplier_cmpd_name>
Protopine

> <ctcr_id>
2225

> <supplier_cmpd_id>
T3429

> <smiles>
[H+].[Cl-].CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1

> <pd_targets>
{CYP2D6,CYP2C19,CYP3A4,KDM4E,TSHR,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 2D6","Cytochrome P450 2
C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","Glycoprotein ho
rmone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishman
ia infection","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory resp
onse favouring Leishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PROTOPINE HYDROCHLORIDE",6164-47-2,6164472,"Protopine HCl",UNII-96481YJ70G,UNII96481YJ70G,"Protopine (hydrochloride)",NSC11440,96481YJ70G,"HSDB 3556","EINECS 228-196-5","EINECS 2281965","NSC 11440",
C20H19NO5.HCl,"Fumarine hydrochloride","ARGEMONINE (PROTOPINE",SCHEMBL4456077,CHEMBL216,T3429,Protopine,PROTOPINE}

> <pdid>
PD056637

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{74765185,22543}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17950

> <plate>
PLATE 005

> <well>
G14

> <supplier_cmpd_name>
Kaempferol

> <ctcr_id>
4038

> <supplier_cmpd_id>
T2177

> <smiles>
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,APP,HPGD,LEF,CYP3A4,CYP1A2,CISD1,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,GSK3B,EGFR,CYP2C9,AHR,HSD17B2,CYP2D6,ABCB1,DYRK1A,CTDSP1,DPP4,NA,LMNA,CYP1A1,KDM4E,CYP2C19,POL,FABG,CYP1B1,KMT2A,MEN1,MAPT,MAPK10
,DAPK1,ACHE,BCHE,MAPK14,GLO1,XDH,CA7,FLT3,TYR,ALDH1A1,ABCB1A,CDK5,NANH,PIM1,ALOX5,MPO,CYP2A13,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,FABI,AKR1B1,ALOX15,GAA,CA12,CDK6,HSD17B10,BACE1,CA2,IP6K2,IPMK,GSK3A,AURKB,D
PP3,PSMB5,TRPC5,HSD17B1,ABCG2,ABCC1,NOX4,ESRRA,SLC2A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Ion channel",Protease,"Cytochrome P450",
Kinase,Oxidoreductase,"Primary active transporter",Phosphatase,Hydrolase,Eraser,Reader,Lyase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Electrochemical transporter","Metallo protease"
,"Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","ATP-binding cassette","Protein Phosphatase","Serine protease","Lysine demethylase",Bromodomain,"Cyst
eine protease","Aspartic protease","Threonine protease","Transient receptor potential channel","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Metallo protease MAE clan","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Other protein kinase group","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 2D","ABCB 
subfamily","Serine/threonine protein phosphatase","Serine protease SC clan","Jumonji domain-containing","Cytochrome P450 family 1B","Cysteine protease CA clan","CAMK protein kinase group","Cytochrome 
P450 family 2A","Aspartic protease AA clan","Threonine protease PBT clan","ABCG subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 3 group B","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group C","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Other protein kinase CK2 family","CMGC protein kinase GSK family","
Tyrosine protein kinase EGFR family","Cytochrome P450 2C9","Cytochrome P450 2D6","CMGC protein kinase DYRK family","Serine protease S9B subfamily","Cytochrome P450 2C19","Cytochrome P450 1B1","Cystein
e protease C1A family","CMGC protein kinase MAPK family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Asp
artic protease A1A subfamily","Other protein kinase AUR family","Metallo protease M49 family","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 3 group B member 1","Nuclear hormon
e receptor subfamily 3 group C member 4","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protei
n kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","Aryl hydrocarbon receptor","1.-.-.- Oxidore
ductases","ATP-binding cassette transporter family","Peptidases and proteinases","Chromatin modifying enzymes","Acetylcholine turnover","Carbonic anhydrases","3.2.1.- Glycosidases","Voltage-gated ion 
channels","NADPH oxidases","Nuclear hormone receptors","SLC superfamily of solute carriers","Prostaglandin synthases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recep
tor kinases","CYP2 family: drug metabolising subset","ABCB subfamily","SC: Serine (S) Peptidases","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"A
A: Aspartic (A) Peptidases","MA: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Transient Receptor Potential channels","ABCG subfamily","ABCC subfamily","3B. Estrogen-related receptors","SLC2
 family of hexose and sugar alcohol transporters","Steroid hormone receptors","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kin
ase (DYRK) family","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","PIM family","A1: Pepsin
","Other protein kinases","M49: Dipeptidyl-peptidase III","T1: Proteasome","Class I transporters","3C. 3-Ketosteroid receptors","GSK subfamily","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","JN
K subfamily","p38 subfamily","CDK5 subfamily","CDK4 subfamily","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor
 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Immune System",Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Gene expression (Tra
nscription)","Transport of small molecules","Developmental Biology","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Infectious disease","Biological oxidations","Signaling
 by GPCR","Abacavir transport and metabolism",Mitotic,"Peptide hormone metabolism","Transmission across Chemical Synapses",Apoptosis,"The citric acid (TCA) cycle and respiratory electron transport","M
etabolism of nucleotides","Reversible hydration of carbon dioxide","Signaling by Receptor Tyrosine Kinases","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of s
ignal transduction by growth factor receptors and second messengers","Diseases of metabolism","Amyloid fiber formation","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Inosito
l phosphate metabolism","Nervous system development","Disorders of transmembrane transporters","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving me
diators (SPMs)","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","SARS-CoV Infections","GPCR downstream signalling","Metabolism of steroids","Abacavir transmembrane 
transport","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Caspase activation via 
extrinsic apoptotic signalling pathway","Phospholipid metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Nucleobase catabolism","Signaling by Insulin receptor","Melanin biosynthesis","Gene
ric Transcription Pathway","FLT3 signaling in disease","ROS and RNS production in phagocytes","Diseases of carbohydrate metabolism","Influenza Infection","Branched-chain amino acid catabolism","Erythr
ocytes take up carbon dioxide and release oxygen","Interferon Signaling","Synthesis of IPs in the nucleus","Regulation of mitotic cell cycle","Axon guidance","Fatty acid metabolism","SLC transporter d
isorders","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","C
ytochrome P450 - arranged by substrate type","SARS-CoV-1 Infection","G alpha (q) signalling events","Metabolism of steroid hormones","G0 and Early G1",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","Glycerophospholipid biosy
nthesis","Pyruvate metabolism","Purine catabolism","Insulin receptor signalling cascade","Ethanol oxidation","Transcriptional Regulation by TP53","Signaling by FLT3 ITD and TKD mutants","Biosynthesis 
of DPA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Glycogen storage diseases","Virus Assembly and Release","G1 Phase","Interferon alpha/beta signaling","APC/C-mediated
 degradation of cell cycle proteins","Netrin-1 signaling","G alpha (i) signalling events","Arachidonic acid metabolism","Transcriptional regulation by RUNX2","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"SARS-CoV-1 Genome Replication and Transcription","Gastr
in-CREB signalling pathway via PKC and MAPK","Endogenous sterols","Estrogen biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of PC","IRS-mediated signalling","Regulat
ion of TP53 Activity","STAT5 activation downstream of FLT3 ITD mutants","Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Glycogen storage disease type II (GAA)","Assembly of Viral Components
 at the Budding Site","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Role of second messengers in netrin-1 signaling","Visual photot
ransduction","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Regulation of RUNX2 expression and activity","RUNX2 regulates bone development","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","CYP2E1 r
eactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Biosynthesis of DPA
n-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus",
"Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","RUNX2 regulates osteoblast differentiation","Initiati
on of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint
","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AKR1B1,ALOX15B,ALOX5,AR,CYP1B1,GLO1,HSD17B1,UGT3A1}

> <broad_moa>
{"bone resorption inhibitor","estrogen-related receptor inverse agonist"}

> <synonyms>
{"Indigo Yellow",kaempferol,520-18-3,520183,Kempferol,Robigenin,Kaempherol,Rhamnolutein,Populnetin,Trifolitin,"3,4',5,7-Tetrahydroxyflavone","3,4',5,7Tetrahydroxyflavone",Pelargidenolon,Rhamnolutin,Sw
artziol,Kampherol,Campherol,Kampferol,Kaemferol,Nimbecetin,3,5,7-Trihydroxy-2-(4-,7Trihydroxy2(4,T2177,S2314,Kaempferol}

> <pdid>
PD000231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280863}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    7.5987   -0.0061    0.0000 H   0  3
    5.0987   -0.0061    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17951

> <plate>
PLATE 005

> <well>
G15

> <supplier_cmpd_name>
Diphenylpyraline hydrochloride

> <ctcr_id>
1265

> <supplier_cmpd_id>
T0059

> <smiles>
[H+].[Cl-].CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

> <pd_targets>
{CYP2D6,SLC6A3,HRH1,AMPC,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Cytochrome P450","Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 2","SLC superfamily of solute car
riers","Small molecule receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Monoamine receptor","CMGC protein kinase group","Cytochrome P
450 2D6","Histamine receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","SLC6 neurotransmitt
er transporter family","Histamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Biological oxidations","Disorders of transmembrane transporters","Signaling by GPCR","Innate Immune System","Phase I - Functionalization of c
ompounds","SLC transporter disorders","GPCR ligand binding","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS
)","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Histamine 
receptors","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HRH1,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{CHEBI:31508,"4-(diphenylmethoxy)-1-methylpiperidine, chloride","4(diphenylmethoxy)1methylpiperidine, chloride","1-Methyl-4-piperidyl benzhydryl ether hydrochloride","1Methyl4piperidyl benzhydryl ethe
r hydrochloride","4-(Diphenylmethoxy)-1-methylpiperidine hydrochloride","4(Diphenylmethoxy)1methylpiperidine hydrochloride",SBB057419,AKOS025116945,MCULE-1496893365,MCULE1496893365,4-(diphe,4(diphe,15
00258,Prestw-707,"DIPHENYLPYRALINE HYDROCHLORIDE","Diphenylpyraline hydrochloride"}

> <pdid>
PD009779

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{43833355,66063,45382238}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4768    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  1  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 C   0  0
    0.9142    6.9599    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10  4  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25  2  1  0
 25 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17952

> <plate>
PLATE 005

> <well>
G16

> <supplier_cmpd_name>
Medroxyprogesterone

> <ctcr_id>
5035

> <supplier_cmpd_id>
T5040

> <smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(C)=O)[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{MAPT,HIF1A,PGR,KMT2A,MEN1,LMNA,AR,NR3C1,CYP2C19}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor","Epigenetic regulator","Other nuclear protein",Enzyme,"Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 3",Bromodomain,"
Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group
 C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Steroid hormone receptors","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System","Cellular responses to external stimuli","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)",Metabolism,"Transmission across Chemical Synapses","Cellular respons
es to stress","Post-translational protein modification",Mitotic,"RNA Polymerase II Transcription","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Cellular re
sponse to hypoxia",SUMOylation,"M Phase","Generic Transcription Pathway","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hyd
roxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Cytochro
me P450 - arranged by substrate type","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Mitotic Anaphase","RUNX2 regulates bone development","FOXO-mediated transcription
 of oxidative stress","metabolic and neuronal genes",Xenobiotics,"Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","RUNX2 regulates osteoblast differentiation","CYP2E1 react
ions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{medroxyprogesterone,520-85-4,520854,Medroxyprogesteron,Medroxiprogesteronum,Medroxiprogesterona,Medroxyprogesteronum,17-Hydroxy-6alpha-methylprogesterone,17Hydroxy6alphamethylprogesterone,Hydroxymeth
ylprogesterone,Medrossiprogesterone,17alpha-Hydroxy-6alpha-methylprogesterone,17alphaHydroxy6alphamethylprogesterone,6alpha,T5040,SAM001246906,Medroxyprogesterone,CPD000058769}

> <pdid>
PD003109

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17953

> <plate>
PLATE 005

> <well>
G17

> <supplier_cmpd_name>
Xylocaine

> <ctcr_id>
4905

> <supplier_cmpd_id>
T0468

> <smiles>
CCN(CC)CC(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN2A,AMPC,SCN1A,SCN3A,MAPK1,SCN9A,SCN5A,MAPT,LMNA,CHRM1,SCN4A,SCN10A,ALDH1A1,CYP3A4,GAA,BLM,SCN11A,SCN7A,SCN8A,EGFR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Voltage-gated ion channel",Hydrolase,Kinase,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrom
e P450","Voltage-gated sodium channel","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A
","TK protein kinase group","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Catalytic receptors","Voltage-gated sodium
 channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP3 family","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinas
e","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"DNA Repair","Nervous system development","Innate Immune System","Transmission across C
hemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Break Repair","Axon guidance","Toll-like Receptor Cascades","Ne
urotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","D
iseases of carbohydrate metabolism","Homology Directed Repair","GPCR downstream signalling","L1CAM interactions","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic ev
ents","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","G alpha (q) signalling events","Interaction between L1 and Ankyrins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Mitoti
c Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","HDR through Homologous Recombination (HRR)","Gastrin-CREB signalling pathway via PKC a
nd MAPK","MAP kinase activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA P
airing and Strand Exchange","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous 
DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,SCN10A,SCN5A,SCN9A}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{lidocaine,137-58-6,137586,Lignocaine,Xylocaine,"2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide","2(Diethylamino)N(2,6dimethylphenyl)acetamide",Lidoderm,Anestacon,Esracaine,Duncaine,Alphacaine,Cappi
caine,Gravocain,Isicaina,L-Caine,LCaine,Leostesin,Maricaine,Xylocain,Xylocitin,Solcain,Isicaine,Xylestes,T0468,S1357,SAM001247018,Lidocaine,CPD000058189}

> <pdid>
PD003120

> <targets>
{"Histamine Receptor",Apoptosis,ERK,MEK,NF-ºB,"Sodium Channel"}

> <classes>
{Neuronal Signaling,Apoptosis,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{3676}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17954

> <plate>
PLATE 005

> <well>
G18

> <supplier_cmpd_name>
Aquacrine

> <ctcr_id>
7976

> <supplier_cmpd_id>
T1009

> <smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O

> <pd_targets>
{MAPT,SERPINA6,HSD17B1,HIF1A,BLM,HSD17B10,CYP3A4,CYP1A2,PGR,ESR1,ESR2,LMNA,NFKB1,PMP22,STS,AR,NFO,CYP19A1,ALOX15,SHBG,HTR2B,SLC6A4,ABCG2,SLCO1A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Oxidoreductase,"Cytochrome P450","Nuclear rec
eptor",Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfam
ily 3","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclea
r hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 19A","Monoamine receptor","SLC06 neurotransmitter transporter family","ABCG subfamily","S
LC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 g
roup A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 19A1","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter
 family","CYP3 family","CYP1 family","Steroid hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Lipoxygenases,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","
ABCG subfamily","3A. Estrogen receptors","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Cellular responses to external stimuli","DNA Repair","Gene expression (Transcription)","Cell Cycle","Immune System","Developmental Biology","Transm
ission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Biological oxid
ations","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Cytokine Signaling in Immune system","Nervous system development","Abacavir transport and metabolism",
"Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","GPCR downstream signalling","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino 
acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","PIP3 activates AKT signaling","M Phase","Signal
ing by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Sphingolipid metabolism","GPCR ligand binding","Neurotransmitter clearance","Abacavir transmembrane transport","A
ctivation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","G alpha (i) signalling events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX1","Negative
 regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Glycosphingolipid metabolism","Transcriptional regulation by RUNX2","Biosynthesis of DPA-derived
 SPMs","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Post NMDA receptor activation events","Glucocorticoid biosynthesis","Visual phototransduction","HDR through
 Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","
Interleukin-1 signaling","RUNX2 regulates bone development","Endogenous sterols","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","The canonical
 retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear 
Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of DPAn-3-derived protectins and resolvins","Serotonin receptors","Pre
synaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{Estrone-d4,Estroned4,"Estrone d4",Estrona,"Menformon A",E1;Oestrone,"Unden (pharmaceutical)",Crinovaryl,Cristallovar,Endofolliculina,Follestrine,Follestrol,Hormofollin,Hormovarine,Ketodestrin,Sollicu
lin,Thelestrin,Thynestron,Aquacrine,Crystogen,De,NSC9699}

> <pdid>
PD002339

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 40  0  0  0  0            999 V2000
    8.8995    2.2439    0.0000 H   0  3
    6.3995    2.2439    0.0000 Cl  0  5
    3.8976   -0.7500    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    1.3009   -3.7516    0.0000 O   0  0
    3.8988   -3.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17955

> <plate>
PLATE 005

> <well>
G19

> <supplier_cmpd_name>
Fexofenadine hydrochloride

> <ctcr_id>
3216

> <supplier_cmpd_id>
T1470

> <smiles>
[H+].[Cl-].CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{BLM,HRH1,KCNH2,LMNA,APEX1,HSD17B10,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,"Small molecule receptor (family A GPCR)","Potassium 
channels","Monoamine receptor","Voltage-gated potassium channel","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","Histamine receptors","Potassium channels",Lipoxygenases,"Voltage-gated potassium cha
nnels"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Muscle contraction","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction",Mitotic,"Base Excision Repair","Metabolism of
 amino acids and derivatives","Metabolism of lipids","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","M Phase","Resolution of Abasic Sites (AP sites)","Branched-chain
 amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)"
,"Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR)","Amine 
ligand-binding receptors","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Nuclear 
Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{138452-21-8,138452218,"138452 21 8",AKOS015896119,AKOS015896444,A807389,"FEXOFENADINE HYDROCHLORIDE",153439-40-8,153439408,"153439 40 8","FEXOFENADINE HCL",Telfast,"Fexofenidine hydrochloride","MDL 1
6,455A","Fexofenadine (hydr",T1470L,T1470,S3208,SAM002700173,1504179,Prestw-1102,"Fexofenadine hydrochloride","Fexofenadine HCl",CPD000718798}

> <pdid>
PD002734

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","nonsedating H1-antihistamine"}

> <pubchem_cids>
{45108248,63002,16417045}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17956

> <plate>
PLATE 005

> <well>
G20

> <supplier_cmpd_name>
Equol

> <ctcr_id>
7209

> <supplier_cmpd_id>
T6491

> <smiles>
Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX2","Negative regulation of the PI3K/AKT network","RUNX2 regulates bone development",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast dif
ferentiation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Equol,531-95-3,531953,(S)-3-(4-Hydroxyphenyl)chroman-7-ol,(S)3(4Hydroxyphenyl)chroman7ol,(S)-Equol,(S)Equol,(-)-(S)-Equol,()(S)Equol,(-)-Equol,()Equol,S-Equol,SEquol,"(S)-3,4-Dihydro-3-(4-hydroxyphen
yl)-2H-1-benzopyran-7-ol","(S)3,4Dihydro3(4hydroxyphenyl)2H1benzopyran7ol","4',7-Isoflavandiol","4',7Isoflavandiol","4',7-Dihydroxyisoflavan","4',7Dihydroxyisoflavan",UNII-2T6D2HPX7Q,UNII2T6D2HPX7Q,2H
-1-Benzopyran-7-ol,2H1Benzopyran7ol,3,4-dihydro,4dihydro,S2450}

> <pdid>
PD010715

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{91469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.3882    2.1623    0.0000 N   0  0
    1.6774    3.4832    0.0000 C   0  0
    0.2015    3.2154    0.0000 C   0  0
   -0.8792    4.2531    0.0000 C   0  0
   -0.5213    5.7098    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 23  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17957

> <plate>
PLATE 005

> <well>
G21

> <supplier_cmpd_name>
Alcaftadine

> <ctcr_id>
11145

> <supplier_cmpd_id>
T2533

> <smiles>
CN1CCC(=C2c3ncc(C=O)n3CCc3ccccc23)CC1

> <pd_targets>
{HRH1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Alcaftadine,147084-10-4,147084104,Lastacaft,R89674,UNII-7Z8O94ECSX,UNII7Z8O94ECSX,R-89674,"R 89674",7Z8O94ECSX,CHEBI:71023,"Lastacaft (TN)","Alcaftadine (USAN:INN)",alcaftadina,alcaftadinum,1794775-8
0-6,1794775806,"Alcaftadine (JAN/USAN/INN)",GTPL7587,SCHEMBL1602418,CHEMBL120174,T2533}

> <pdid>
PD009235

> <targets>
{"H1 receptor","H2 receptor","H4 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{19371515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 17 16  1  6
 17  7  1  0
 17 11  1  0
  8 18  1  0
 18  3  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  1
 21 23  1  0
 23 24  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17958

> <plate>
PLATE 005

> <well>
G22

> <supplier_cmpd_name>
Etonogestrel

> <ctcr_id>
8216

> <supplier_cmpd_id>
T2567

> <smiles>
CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{SHBG,PGR}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member
 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{ESR1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{ETONOGESTREL,Implanon,54048-10-1,54048101,3-Oxodesogestrel,3Oxodesogestrel,nexplanon,3-Ketodesogestrel,3Ketodesogestrel,3-Keto-desogestrel,Org-3236,Org3236,UNII-304GTH6RNH,UNII304GTH6RNH,"ORG 3236",3
04GTH6RNH,CHEBI:50777,"18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-11-methylene-, (17a)-","18,19Dinorpregn4en20yn3one,13ethyl17hydroxy11methylene, (17a)",etonogestrelum,T2567,S4673,Etonogest
rel}

> <pdid>
PD010119

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{Endocrinology&Hormones}

> <pubchem_cids>
{6917715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 C   0  0
   -6.7433   -4.1499    0.0000 N   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17959

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
SU9516

> <ctcr_id>
7769

> <supplier_cmpd_id>
T6167

> <smiles>
COc1ccc2NC(=O)\C(=C/c3c[nH]cn3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SU9516,377090-84-1,377090841,"377090 84 1","SU 9516",SU-9516,(Z)-3-((1H-imidazol-5-yl)methylene)-5-methoxyindolin-2-one,(Z)3((1Himidazol5yl)methylene)5methoxyindolin2one,"(Z) 3 ((1H imidazol 5 yl)met
hylene) 5 methoxyindolin 2 one",666837-93-0,666837930,66683,"EMD 572650",572650}

> <pdid>

> <targets>
{Apoptosis,Autophagy,CDK}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5289419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  5 14  1  0
 14  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17960

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
SKA-31

> <ctcr_id>
12269

> <supplier_cmpd_id>
T5180

> <smiles>
Nc1nc2c(ccc3ccccc23)s1

> <pd_targets>
{KCNN2,KCNN3,KCNN4,KCNN1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
{KCNN4}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{KA3,"Naphtho(1,2-d)thiazol-2-amine","Naphtho(1,2d)thiazol2amine",40172-65-4,40172654,SKA-31,SKA31,2-Amino-beta-naphthothiazole,2Aminobetanaphthothiazole,"Naphtho(1,2-d)thiazol-2-ylamine","Naphtho(1,2
d)thiazol2ylamine",2-Aminonaphthiazole,2Aminonaphthiazole,"SKA 31","naphtho(1,2-d)(1,3)thiazol-2-amine","naphtho(1,2d)(1,3)thiazol2amine","benzo(e)(1,3)benzothiazol-2-amine","benzo(e)(1,3)benzothiazol
2amine","2-Aminonaphtho(1,2-d)thiazole","2Aminonaphtho(1,2d)thiazole",U,T5180}

> <pdid>
PD021666

> <targets>
{"KCa3.1 channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{94880}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 N   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    0.9498   -6.4949    0.0000 C   0  0
    1.5527   -7.8684    0.0000 O   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4322   -7.5380    0.0000 C   0  0
   -0.8317   -8.9126    0.0000 F   0  0
   -2.9229   -7.3709    0.0000 C   0  0
   -3.5234   -5.9963    0.0000 C   0  0
   -2.6333   -4.7890    0.0000 C   0  0
   -1.1427   -4.9561    0.0000 C   0  0
   -0.2526   -3.7487    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  4 16  2  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17961

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
JNJ-7706621

> <ctcr_id>
6196

> <supplier_cmpd_id>
T6126

> <smiles>
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F

> <pd_targets>
{STK26,MAP4K2,RIOK1,ALK,MYLK,RIOK3,SRPK1,ACVR1,CLK3,BRSK1,BRSK2,CSNK1G1,PAK4,PLK1,KIT,JAK2,JAK3,CLK1,TYK2,FLT3,FLT4,CSNK1G2,MARK3,MAP2K1,MAP2K2,ABL1,AURKA,CCNB1,CCNB2,CCNB3,CDK1,MAPK1,MAPK3,KDR,RET,FG
FR1,ROCK1,AURKB,DMPK,TEC,STK16,PRKCD,JAK1,TLK1,CDK16,PDGFRA,PDGFRB,MARK4,TNK1,MET,CLK4,EPHA7,MAPK7,PRKD3,CDK7,STK4,MAP4K1,TEK,MAPK10,SIK1,DCLK3,MAPK6,GSK3B,NUAK1,FGFR3,MARK2,MARK1,MAP2K4,CSF1R,TESK1,F
LT1,MAPK15,BMP2K,MERTK,STK3,TIE1,TNNI3K,CDK5,MAPK8,FGFR2,SYK,DCLK2,MAPK4,NUAK2,AAK1,PRKAA2,CDK2,TTK,LIMK1,MELK,GAK,ACVRL1,LIMK2,CDK18,TLK2,MAP2K3,PRKAA1,CCND1,CDK4,CSNK1D,MAP3K9,ACVR2A,COQ8A,PAK5,PDPK
1,EIF2AK2,RPS6KA1,RPS6KA3,RPS6KA4,PIP4K2B,PKN2,ACVR2B,BMX,MAP2K6,RPS6KA2,AXL,MAP4K5,CLK2,CDK9,RIPK1,PLK3,ANKK1,CAMKK1,CAMKK2,CSNK1E,PRKCQ,STK25,IKBKE,STK10,PRKD1,CDK11A,BMPR2,SLK,DCLK1,GSK3A,CSNK2A2,S
IK2,CCNA1,CCNA2,ROS1,MST1R,PIP5K1A,PAK6,PAK3,CDK17,CSNK1G3,TYRO3,EIF2AK4,CDK11B,CDK3,MAP3K12,CDK14,STK17A,LRRK2,ROCK2,AURKC,DAPK3,EPHA6,PLK4,FGR,CSNK1A1,IRAK3,LCK,STK24,NTRK2,GRK5,TAOK1,MAP4K3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","CK1 protein kinase group"
,"Other protein kinase group","TK protein kinase group","AGC protein kinase group","STE protein kinase STE20 family","Atypical protein kinase RIO family","TKL protein kinase STKR family","CAMK protein
 kinase MLCK family","CMGC protein kinase SRPK family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","CK1 protein kinase CK1 family","Other protein kinase PLK family","Tyrosine p
rotein kinase PDGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Other protein kinase AUR
 family","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","AGC protein kinase DMPK family","Tyrosine protei
n kinase Tec family","Other protein kinase NAK family","AGC protein kinase PKC family","Other protein kinase TLK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Met family","Tyro
sine protein kinase Eph family","CAMK protein kinase PKD family","Tyrosine protein kinase Tie family","CAMK protein kinase DCAMK1 family","CMGC protein kinase GSK family","TKL protein kinase LISK fami
ly","Tyrosine protein kinase Axl family","TKL protein kinase MLK family","Tyrosine protein kinase Syk family","Other protein kinase TTK family","AGC protein kinase PDK1 subfamily","Other protein kinas
e PEK family","AGC protein kinase RSK family","AGC protein kinase PKN family","TKL protein kinase RIPK family","Other protein kinase CAMKK family","Other protein kinase CK2 family","Tyrosine protein k
inase Sev family","CAMK protein kinase DAPK family","TKL protein kinase LRRK family","Tyrosine protein kinase Src family","TKL protein kinase IRAK family","Tyrosine protein kinase Trk family","AGC pro
tein kinase GRK family","STE protein kinase YSK subfamily","STE protein kinase KHS subfamily","Atypical protein kinase RIO1 subfamily","TKL protein kinase STKR Type 1 subfamily","Atypical protein kina
se RIO3 subfamily","TKL protein kinase STKR1","CAMK protein kinase BRSK subfamily","STE protein kinase PAKB subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase CDC2 subfamily","CMGC p
rotein kinase ERK1","AGC protein kinase ROCK subfamily","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase ERK5","CM
GC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","CAMK protein kinase NuaK subfam
ily","TKL protein kinase TESK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase CDK5 subfamily","CAMK protein kinase AMPK subfamily","TKL protein kinase LIMK subfamily","CAMK protei
n kinase MELK subfamily","CMGC protein kinase PCTAIRE","TKL protein kinase MLK subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","AGC protein kinase RSK subfamily","AGC 
protein kinase MSK subfamily","CMGC protein kinase CDK9 subfamily","Other protein kinase Meta subfamily","STE protein kinase SLK subfamily","CMGC protein kinase PITSLRE subfamily","STE protein kinase 
PAKA subfamily","CK1 protein kinase CK1-g","Other protein kinase GCN2 subfamily","CMGC protein kinase PFTAIRE","AGC protein kinase GRK subfamily","STE protein kinase TAO subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"Receptor kinases","CAMK: Calcium/calmodulin-dependent pro
tein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","STE20 family","RIO family","TK: Tyrosine kinase
","Myosin Light Chain Kinase (MLCK) family","SRPK family","TKL: Tyrosine kinase-like","CLK family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","Other protein kinases","STE7 family","DMPK
 family","Protein kinase C (PKC) family","Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase D (PKD) family","DCAMKL family","Glycogen synthase kin
ase (GSK) family","ABC1 family","PDK1 family","RSK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase N (PKN) family","Type I PIP kinases (1-phosphatidy
linositol-4-phosphate 5-kinase family)","Death-associated kinase (DAPK) family","G protein-coupled receptor kinases (GRKs)","YSK subfamily","KHS subfamily","RIO1 subfamily","Receptor tyrosine kinases 
(RTKs)","RIO3 subfamily","Receptor serine/threonine kinase (RSTK) family","BRSK subfamily","PAKB subfamily","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","Au
rora kinase (Aur) family","Rho kinase","GEK subfamily","NAK family","Delta subfamily","Tousled-like kinase (TLK) family","TAIRE subfamily","ERK subfamily","CDK7 subfamily","MST subfamily","JNK subfami
ly","QIK subfamily","GSK subfamily","NuaK subfamily","LIM domain kinase (LISK) family","Erk7 subfamily","Numb-associated kinase (NAK) family","Mixed Lineage Kinase (MLK) family","CDK5 subfamily","AMPK
 subfamily","CDK1 subfamily","TTK family","MELK subfamily","ABC1-B subfamily","PEK family","RSK subfamily","MSK subfamily","CDK9 subfamily","Receptor interacting protein kinase (RIPK) family","CAMKK f
amily","IKK family","SLK subfamily","PITSLRE subfamily","Casein kinase 2 (CK2) family","PAKA subfamily","Leucine-rich repeat kinase (LRRK) family","Interleukin-1 receptor-associated kinase (IRAK) fami
ly","GRK4 subfamily","TAO subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family",
"Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","
Tec family","Ack family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XII RTKs: TIE family of angiopoietin receptors","TESK subfamily","
Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","HH498 subfamily","Syk family","LIMK subfamily","MLK subfamily","Type II receptor serine/threonine kinases","Other PEK family kinases","Me
ta subfamily","Type XVII RTKs: ROS receptors","GCN2 subfamily","LZK subfamily","Src family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Programmed Cell Death","Metabolism of RNA","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Immune System",Metabolism,"Gene expression (Transcription)","Muscle contraction","Organ
elle biogenesis and maintenance","Circadian Clock","Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Neuronal System","Cellular responses to external stimuli",Apoptosis,"rRNA processi
ng","Signaling by Rho GTPases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Signaling 
by Receptor Tyrosine Kinases","Metabolism of lipids","Infectious disease","RNA Polymerase II Transcription","Cardiac conduction","Intracellular signaling by second messengers","Cilium Assembly","Innat
e Immune System","Signaling by Hippo","MAPK family signaling cascades","Cell junction organization","Cell surface interactions at the vascular wall","Membrane Trafficking","Signaling by TGFB family me
mbers","Signaling by NODAL","Transmission across Chemical Synapses","Signaling by GPCR","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Apoptotic execution phase","rRNA pr
ocessing in the nucleus and cytosol","RHO GTPase Effectors","Axon guidance","Mitotic G2-G2/M phases","Signaling by KIT in disease","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","I
nterferon Signaling","Signaling by Insulin receptor","Signaling by VEGF","Sphingolipid metabolism","Oncogenic MAPK signaling","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway
","Signaling by FGFR in disease","M Phase","Ion homeostasis","DAG and IP3 signaling","Signaling by PDGFR in disease","PIP3 activates AKT signaling","Anchoring of the basal body to the plasma membrane"
,"Toll-like Receptor Cascades","HIV Infection","MAPK1/MAPK3 signaling","MAPK6/MAPK4 signaling","SARS-CoV Infections","Cell-extracellular matrix interactions","Clathrin-mediated endocytosis","Regulatio
n of mitotic cell cycle","trans-Golgi Network Vesicle Budding","Signaling by BMP","Regulation of signaling by NODAL","Influenza Infection","Phospholipid metabolism","Neurotransmitter receptors and pos
tsynaptic signal transmission","GPCR downstream signalling","Neutrophil degranulation","Signaling by MST1","Response of EIF2AK4 (GCN2) to amino acid deficiency","Signaling by PTK6","Caspase activation
 via extrinsic apoptotic signalling pathway","Apoptotic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","RHO GTPases activate PAKs","Signaling by ROBO re
ceptors","G2/M Transition","Drug resistance of KIT mutants","G1 Phase","Interleukin-2 family signaling","Interferon alpha/beta signaling","Insulin receptor signalling cascade","VEGF ligand-receptor in
teractions","Sphingolipid de novo biosynthesis","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Parasite infection","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","RET signaling",
"Signaling by FGFR1 in disease","Semaphorin interactions","Mitotic Metaphase and Anaphase",Interleukin-3,"Interleukin-5 and GM-CSF signaling","CaM pathway","Antiviral mechanism by IFN-stimulated genes
","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","RAF/MAP kinase cascade","SARS-CoV-1 In
fection","Signaling by FGFR3 in disease","Transcriptional Regulation by VENTX","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Signaling by FGFR2 in disease","Lei
shmania parasite growth and survival","Cargo recognition for clathrin-mediated endocytosis","APC/C-mediated degradation of cell cycle proteins","Golgi Associated Vesicle Biogenesis","NS1 Mediated Effe
cts on Host Pathways","L1CAM interactions","RHO GTPases activate PKNs","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","G alpha (i) signall
ing events","PTK6 promotes HIF1A stabilization","Caspase activation via Dependence Receptors in the absence of ligand","Toll Like Receptor 2 (TLR2) Cascade","Host Interactions of HIV factors","G alpha
 (q) signalling events","Activation of RAC1","Centrosome maturation","Dasatinib-resistant KIT mutants","Cyclin D associated events in G1","Interleukin-15 signaling","Regulation of IFNA signaling","IRS
-mediated signalling","VEGF binds to VEGFR leading to receptor dimerization","Signaling downstream of RAS mutants","Signalling to ERKs","Leishmania phagocytosis","Regulation of TP53 Activity","VEGFR2 
mediated cell proliferation","FGFR1 mutant receptor activation","Sema4D in semaphorin signaling","Mitotic Anaphase","Calmodulin induced events","ISG15 antiviral mechanism","Imatinib-resistant PDGFR mu
tants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EPHA-mediated growth cone collapse","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","SARS-CoV-1 Genome Replication 
and Transcription","Signaling by FGFR3 point mutants in cancer","FGFR2 mutant receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Activation of APC/C and APC/C:C
dc20 mediated degradation of mitotic proteins","Inhibition of PKR","Recycling pathway of L1","Synthesis of PIPs at the plasma membrane","MyD88-independent TLR4 cascade","Post NMDA receptor activation 
events","Visual phototransduction","Ephrin signaling","Toll Like Receptor TLR6:TLR2 Cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Activation of TRKA receptors","Loss of pro
teins required for interphase microtubule organization from the centrosome","PI3K Cascade","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phospho
rylation","Signaling by activated point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and 
migration","MAP kinase activation","Transcription of the HIV genome","Replication of the SARS-CoV-1 genome","FGFR3 mutant receptor activation","Activated point mutants of FGFR2","FCGR3A-mediated IL10 
synthesis","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","TRIF(TICAM1)-mediated TLR4 signalin
g","Activation of RAC1 downstream of NMDARs","Activation of AMPK downstream of NMDARs","The phototransduction cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) casc
ade initiated on plasma membrane","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Loss of Nlp from mitotic centrosom
es","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","HIV Transcription Elongation","Signaling by activated point mutants of FGFR3","JNK (c-Jun kinases) phosphorylatio
n and  activation mediated by activated human TAK1","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","activate
d TAK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of
 IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors
","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{AURKA,AURKB,CDK1,CDK2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{JNJ-7706621,JNJ7706621,443797-96-4,443797964,UNII-74GK72DON8,UNII74GK72DON8,RWJ-387252,RWJ387252,74GK72DON8,CHEMBL191003,"JNJ 7706621","Aurora Kinase/Cdk Inhibitor",3ama,SKE,JNJ-770662,JNJ770662,Kino
me_3748,Kinome3748,Kinome-3748,"Kinome 3748",PubChem22455,cc-474,cc474,MLS006011037,BDBM6866,GTPL5932,SCHEMBL1060773,C15H12F2N6O3S,CHEBI:9,T6126,S1249}

> <pdid>
PD011042

> <targets>
{"Aurora / CDK",CDK,"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{5330790}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17962

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
Chlorzoxazone

> <ctcr_id>
1449

> <supplier_cmpd_id>
T1650

> <smiles>
Clc1ccc2OC(=O)Nc2c1

> <pd_targets>
{LMNA,TSHR,NOS2,THPO,CYP1A2,NOS1,KCNN2,KCNN4,NOS3,NPSR1,CMA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 1","Potassium channels","Glycohormone receptor","Cytochrome P450 family 1A","Calcium-activated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P
450 1A1","Neuropeptide receptor",Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","L-Arginine turnover","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Nitric oxide synthases","CYP1 fam
ily","Potassium channels","Neuropeptide S receptor","Calcium- and sodium-activated potassium channels","Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Hemostasis,Metabolism,"Neuronal System","Signal Transduction",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Biological oxidations","Platelet hom
eostasis","Potassium Channels","Signaling by Receptor Tyrosine Kinases","M Phase","Leishmania infection","Infection with Mycobacterium tuberculosis","Platelet Aggregation (Plug Formation)","Phase I - 
Functionalization of compounds","Nitric oxide stimulates guanylate cyclase","Ca2+ activated K+ channels","Signaling by VEGF","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival",
"Response of Mtb to phagocytosis","Cytochrome P450 - arranged by substrate type","VEGFA-VEGFR2 Pathway","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Suppres
sion of phagosomal maturation",Xenobiotics,"VEGFR2 mediated vascular permeability","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Inhibition of nitric ox
ide production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Extracellular matrix organization","Degradation of the extracellul
ar matrix","Activation of Matrix Metalloproteinases"}

> <broad_targets>
{KCNMA1,KCNN4}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{chlorzoxazone,95-25-0,95250,Paraflex,Chloroxazone,Chlorzoxazon,5-Chloro-2-benzoxazolone,5Chloro2benzoxazolone,5-Chloro-2-benzoxazolinone,5Chloro2benzoxazolinone,"2(3H)-Benzoxazolone, 5-chloro-","2(3H
)Benzoxazolone, 5chloro",Biomioran,Escoflex,Myoflexin,Myoflexine,Pathorysin,5-Chloro-2-hydroxybenzoxazole,5Chloro2hydroxybenzoxazole,Mioran,Miotran,Neo,T0577,T1650,SAM002554888,1500188,Prestw-163,Chlo
robenzothiazolinone,Chlorzoxazone,CPD000058269,CHLORZOXAZONE}

> <pdid>
PD002420

> <targets>
{Cytochrome P450}

> <classes>
{muscle relaxant (skeletal),Metabolic Enzyme/Protease}

> <pubchem_cids>
{2733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 N   0  0
   -1.4850   -6.3508    0.0000 C   0  0
   -1.6812   -7.8379    0.0000 C   0  0
   -3.0671   -8.4116    0.0000 C   0  0
   -4.2569   -7.4981    0.0000 C   0  0
   -4.0607   -6.0110    0.0000 C   0  0
   -2.6748   -5.4373    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -3.0159   -2.7826    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17963

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
Indirubin

> <ctcr_id>
7712

> <supplier_cmpd_id>
T6169

> <smiles>
O=C/1Nc2ccccc2C1=C/3Nc4ccccc4C3=O

> <pd_targets>
{SRC,SMN1,CCNA2,CDK2,CDC42,RAC1,GSK3B,CDK5,CDK5R1,GSK3A,PYK,MAPT,RAB9A,MAPK1,CDK1,CCND1,CDK4,RAB7A,CTRB1,RAB2A,CCNE1,KMT2A,MEN1,CCNB1,CCNB2,CCNB3,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18
,CDK19,CDK20,CDK3,CDK6,CDK7,CDK8,CDK9,CYP1A1,AHR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Kinase,Reader,Hydrolase,Transferase,Protease,"Cytochrome P450","Protein Kinase","Methyl-lysine/arginine binding protein"
,"Serine protease",Bromodomain,"Cytochrome P450 family 1","TK protein kinase group","Tudor domain","CMGC protein kinase group","Serine protease PA clan","Cytochrome P450 family 1A","Tyrosine protein k
inase Src family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","CMGC protein kinase MAPK family","Serine protease S1A subfamily","Cytochrome P450 1A1","CMGC protein kinase CDC2 su
bfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Aryl hydrocarbon receptor","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families"
,"CYP1 family","TK: Tyrosine kinase","Glycogen synthase kinase (GSK) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Non-receptor tyrosine kinases (nR
TKs)","GSK subfamily","ERK subfamily","CDK1 subfamily","Src family"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of RNA",Disease,"Developmental Biology","Neuronal System","Immune System","Cell Cycle","Gene expression (Transcription)",Metabolism,"Signaling by Receptor Tyrosine K
inases","Metabolism of non-coding RNA","Infectious disease","Nervous system development","Transmission across Chemical Synapses","Signaling by Rho GTPases","Innate Immune System",Mitotic,"RNA Polymera
se II Transcription","Metabolism of vitamins and cofactors","Biological oxidations","Signaling by NTRKs","snRNP Assembly","Leishmania infection","Axon guidance","SARS-CoV Infections","Neurotransmitter
 receptors and postsynaptic signal transmission","Rho GTPase cycle","Toll-like Receptor Cascades","Regulation of mitotic cell cycle","Infection with Mycobacterium tuberculosis","Generic Transcription 
Pathway","Metabolism of water-soluble vitamins and cofactors","M Phase","Phase I - Functionalization of compounds","Signaling by NTRK1 (TRKA)","Parasite infection","Semaphorin interactions","SARS-CoV-
1 Infection","Activation of NMDA receptors and postsynaptic events","RHOBTB GTPase Cycle","Toll Like Receptor 5 (TLR5) Cascade","APC/C-mediated degradation of cell cycle proteins","Response of Mtb to 
phagocytosis","Transcriptional Regulation by TP53","Cobalamin (Cbl","vitamin B12) transport and metabolism","Mitotic Prophase","Cytochrome P450 - arranged by substrate type","Signalling to ERKs","Leis
hmania phagocytosis","Sema4D in semaphorin signaling","SARS-CoV-1 Genome Replication and Transcription","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","MyD88 cascade initiated on plasma
 membrane","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Suppression of phagosomal maturation","Regulation of TP53 Activity","Golgi Cisternae Pericentriolar Stack Reo
rganization",Xenobiotics,"Endogenous sterols","Signalling to RAS","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","A
ctivation of AMPK downstream of NMDARs","MAP kinase activation","APC/C:Cdc20 mediated degradation of mitotic proteins","Prevention of phagosomal-lysosomal fusion","Regulation of TP53 Expression and De
gradation","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation
 of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CDK1,CDK5,GSK3A}

> <broad_moa>
{"CDK inhibitor","glycogen synthase kinase inhibitor"}

> <synonyms>
{Indirubin,CC-206}

> <pdid>
PD010731

> <targets>
{GSK-3,Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5318433}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.2997    2.2504    0.0000 C   0  0
    2.5993    1.5013    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8913    0.5721    0.0000 C   0  0
   -3.8040   -0.9254    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  6
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  6  1  0
 24 25  1  0
 25 17  2  0
 26 25  1  1
 26  8  1  0
 26 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17964

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
Vinpocetine

> <ctcr_id>
5817

> <supplier_cmpd_id>
T0167

> <smiles>
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

> <pd_targets>
{KMT2A,MEN1,BLM,HIF1A,KCNH2,PDE1A,PDE1B,RORC,LMNA,KDM4E,TGR,PDE1C,MAPT,ALDH1A1,PMP22,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Reader,"Voltage-gated ion channel",Phosphodiesterase,"Nucle
ar receptor",Eraser,Oxidoreductase,Transferase,Bromodomain,"Potassium channels","Phosphodiesterase 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","Voltage-gated potassium channel","Pho
sphodiesterase 1A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Phosphodiesterase 1C","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Potassium channels","1F. Retinoic acid
-related orphans",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethylases","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Cellular responses to external stimuli","Muscle contraction","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Neuronal System",Metabolism,"Developmental Biology","D
NA Double-Strand Break Repair","Cellular responses to stress","Cardiac conduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Transmission across Chemica
l Synapses","Biological oxidations","Nervous system development","Homology Directed Repair","Cellular response to hypoxia","Phase 3 - rapid repolarisation","Generic Transcription Pathway","DAG and IP3
 signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","CaM pathway"
,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migr
ation","Calmodulin induced events","Mitotic Anaphase","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Cam-PDE 1 activation","Nuclear Envelope (NE) Reassembly","Act
ivation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE1A,PDE1C}

> <broad_moa>
{"phosphodiesterase inhibitor","sodium channel blocker"}

> <synonyms>
{RESTW26,vinpocetine,42971-09-5,42971095,Cavinton,Ceractin,"Apovincaminic acid ethyl ester","Ethyl apovincamin-22-oate","Ethyl apovincamin22oate",TCV-3B,TCV3B,"Ethyl (+)-apovincaminate","Ethyl (+)apov
incaminate","cis-Apovincaminic acid ethyl ester","cisApovincaminic acid ethyl ester","RGH 4405","(+)-Apovincaminic acid ethyl ester","(+)Apovincaminic acid ethyl ester","Ethyl (+)-cis-apovinca","Ethyl
 (+)cisapovinca",T0167,1503115,Prestw-268,Vinpocetine,VINPOCETINE}

> <pdid>
PD001069

> <targets>
{IKK,Phosphodiesterase (PDE),Sodium Channel}

> <classes>
{antimotion,cerebral vasodilator,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{443955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.5513   -4.0107    0.0000 C   0  0
    3.1755   -4.6084    0.0000 O   0  0
    5.8480   -4.7648    0.0000 N   0  0
    6.9651   -3.7649    0.0000 C   0  0
    8.4564   -3.9264    0.0000 C   0  0
    9.3418   -2.7156    0.0000 C   0  0
    8.7360   -1.3434    0.0000 C   0  0
    7.2447   -1.1820    0.0000 N   0  0
    6.3593   -2.3927    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17965

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
GW 441756

> <ctcr_id>
7732

> <supplier_cmpd_id>
T6052

> <smiles>
Cn1cc(\C=C2/C(=O)Nc3cccnc23)c4ccccc14

> <pd_targets>
{FLT4,STK17A,MAP3K20,IRAK1,NEK4,CLK4,CSNK1A1,MAPK9,AURKA,MINK1,NTRK1,IRAK4,CAMK2G,FFP,CHEK2,IGF1R,RET,KMT2A,MEN1,PRKD2,SGK2,MARK2,ALK,LCK,CDK5,CLK2,MAP4K4,PHKG2,PIM1,PIM3,DYRK1A,MAP4K2,CSNK1D,NTRK2,NT
RK3,PKN2,MAP4K5,MAPT,RPS6KA3,BRSK1,INSR,LYN,SYK,ROCK1,PRKAA1,ITK,KDR,CDK1,AURKB,HIPK2,HIPK4,NEK2,STK3,PRKD3,ROCK2,MARK3,FER,FRK,SRC,GSK3B,SLK,BLK,FGFR1,CDK2,CSNK2A1,RPS6KB1,CAMK2D}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","Other 
protein kinase group","CMGC protein kinase group","CK1 protein kinase group","STE protein kinase group","AGC protein kinase group","Tyrosine protein kinase VEGFR family","CAMK protein kinase DAPK fami
ly","TKL protein kinase MLK family","TKL protein kinase IRAK family","Other protein kinase NEK family","CMGC protein kinase CLK family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family
","Other protein kinase AUR family","STE protein kinase STE20 family","Tyrosine protein kinase Trk family","CAMK protein kinase CAMK2 family","CAMK protein kinase RAD53 family","Tyrosine protein kinas
e InsR family","Tyrosine protein kinase Ret family","CAMK protein kinase PKD family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","Tyrosine prote
in kinase Src family","CMGC protein kinase CDK family","CAMK protein kinase PHk family","CAMK protein kinase PIM family","CMGC protein kinase DYRK family","AGC protein kinase PKN family","AGC protein 
kinase RSK family","Tyrosine protein kinase Syk family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein kinase GSK family","Tyr
osine protein kinase FGFR family","Other protein kinase CK2 family","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MARK 
subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase KHS subfamily","AGC protein kinase RSK subfamily","
CAMK protein kinase BRSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kina
se MST subfamily","STE protein kinase SLK subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kin
ase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase
-like","Other protein kinases","CLK family","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","STE20 family","CAMK2 family","CAMK-like (CAMKL) family","Protein kinase D 
(PKD) family","SGK family","Cyclin-dependent kinase (CDK) family","Phosphorylase kinase (PHK) family","PIM family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Prote
in kinase N (PKN) family","RSK family","DMPK family","Glycogen synthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Interleukin-1 receptor-associated k
inase (IRAK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","JNK subfamily","Aurora kinase (Aur) family","MSN subfamily","CHK1 subfamily","MARK subfamily","Non-receptor tyrosine
 kinases (nRTKs)","CDK5 subfamily","Dyrk1 subfamily","KHS subfamily","RSK subfamily","BRSK subfamily","Rho kinase","AMPK subfamily","CDK1 subfamily","HIPK subfamily","MST subfamily","GSK subfamily","S
LK subfamily","Casein kinase 2 (CK2) family","p70 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","Type VII RTKs: Neurotrophin receptor/Trk family"
,"Type II RTKs: Insulin receptor family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Syk family","Tec family","Fer family","Type V RTKs: FGF (fi
broblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Neuronal System","Developmental Biology",Metabolism,"Transport of small molec
ules","Cell Cycle","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription",
"Cellular responses to stress","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Ion channel transport","Infectious disease","Metabolism of carbohydrates",Mi
totic,"Signaling by Rho GTPases","Intracellular signaling by second messengers","Adaptive Immune System","Signaling by Hippo","MTOR signalling","Signaling by VEGF","Toll-like Receptor Cascades","Signa
ling by WNT in cancer","Generic Transcription Pathway","Cellular Senescence","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Type 1 Insulin-like Gr
owth Factor 1 Receptor (IGF1R)","Axon guidance","Sphingolipid metabolism","Stimuli-sensing channels","HIV Infection","Glycogen metabolism","FLT3 signaling in disease","Mitotic G1 phase and G1/S transi
tion","Mitotic G2-G2/M phases","RHO GTPase Effectors","PIP3 activates AKT signaling","Leishmania infection","TCR signaling","Regulation of mitotic cell cycle","M Phase","Oncogenic MAPK signaling","Sig
naling by SCF-KIT","SARS-CoV Infections","Signaling by FGFR in disease","mTORC1-mediated signalling","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Signaling by AMER1 mutan
ts","Transcriptional Regulation by TP53","Oxidative Stress Induced Senescence","Signaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","Activation of NMDA receptors and postsynaptic events",
"IGF1R signaling cascade","RET signaling","Sphingolipid de novo biosynthesis","Host Interactions of HIV factors","Glycogen breakdown (glycogenolysis)","Signaling by FLT3 ITD and TKD mutants","G0 and E
arly G1","G2/M Transition","Signaling by NTRK3 (TRKC)","RHO GTPases activate PKNs","Negative regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Semaphorin interactions","Ge
neration of second messenger molecules","VEGFA-VEGFR2 Pathway","APC/C-mediated degradation of cell cycle proteins","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","PTEN Regulation","SARS-C
oV-1 Infection","Transcriptional regulation by RUNX1","Signaling by FGFR1 in disease","VEGF binds to VEGFR leading to receptor dimerization","MyD88 cascade initiated on plasma membrane","Truncations o
f AMER1 destabilize the destruction complex","Regulation of TP53 Activity","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","Post NMDA receptor activation events","IRS-related events trigge
red by IGF1R","The role of Nef in HIV-1 replication and disease pathogenesis","STAT5 activation downstream of FLT3 ITD mutants","Centrosome maturation","Activation of TRKA receptors","Activated NTRK3 
signals through PI3K",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","VEGFR2 mediated cell proli
feration","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Mitotic Anaphase","Signaling downstream of RAS mutants","Regulation of PTEN stability and activity","SARS-CoV-
1 Genome Replication and Transcription","RUNX1 regulates transcription of genes involved in BCR signaling","FGFR1 mutant receptor activation","MAP kinase activation","Regulation of TP53 Activity throu
gh Phosphorylation","Prolonged ERK activation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regula
tion of TP53 Expression and Degradation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organiza
tion from the centrosome","NGF-independant TRKA activation","Activation of AMPK downstream of NMDARs","FCGR3A-mediated IL10 synthesis","Sema4D induced cell migration and growth-cone collapse","APC/C:C
dc20 mediated degradation of mitotic proteins","Separation of Sister Chromatids","Signalling to RAS","Replication of the SARS-CoV-1 genome","Signaling by activated point mutants of FGFR1","activated T
AK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradat
ion","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","p38MAPK events
","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{NTRK1}

> <broad_moa>
{"growth factor receptor inhibitor"}

> <synonyms>
{"GW 441756",504433-23-2,504433232,GW441756,GW-441756,CHEMBL176544,"(3Z)-3-((1-methylindol-3-yl)methylidene)-1H-pyrrolo(3,2-b)pyridin-2-one","(3Z)3((1methylindol3yl)methylidene)1Hpyrrolo(3,2b)pyridin2
one",C17H13N3O,QCR-77,QCR77,SCHEMBL5787769,CHEBI:92072,SYN1044,HMS3303P17,HMS3305D02,HMS3884D22,504433-24-3,504433243,EX-A1842,EXA1842,ZINC398,SY-GW441756}

> <pdid>
PD003852

> <targets>
{"Trk receptor"}

> <classes>
{}

> <pubchem_cids>
{9943465}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17966

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
Benzocaine

> <ctcr_id>
163

> <supplier_cmpd_id>
T0924

> <smiles>
CCOC(=O)c1ccc(N)cc1

> <pd_targets>
{LMNA,CYP3A4,RORC,CYP1A2,SCN10A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Ion channel","Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 1","Voltage-gated sodium channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 3A4","Nuclear hormone 
receptor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels","CYP3 family","1F. Retinoic acid-related orphans","CYP1 family","Voltage-gated sodium chann
els"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Developmental Biology",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Nervous system development"
,"M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Phase I - Functionalization of compounds","Axon guidance","Mitotic Metaphase and Anaphase","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Mitotic Anaphase","Biosynthesis of maresins","RUNX3 Regulates I
mmune Response and Cell Migration",Xenobiotics,"Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-
dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{MLS002153970,ARONIS27057,benzocaine,"Ethyl 4-aminobenzoate","Ethyl 4aminobenzoate",94-09-7,94097,"Ethyl aminobenzoate","Ethyl p-aminobenzoate","Ethyl paminobenzoate",Americaine,Anesthesin,Anaesthesin
,Ethoform,Norcaine,Orthesin,Parathesin,"4-Aminobenzoic acid ethyl ester","4Aminobenzoic acid ethyl ester","Amben ethyl ester",p-Ca,pCa,T0924,1500139,Prestw-712,Benzocaine,BENZOCAINE}

> <pdid>
PD002459

> <targets>
{}

> <classes>
{"anesthetic (topical)"}

> <pubchem_cids>
{2337}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 N   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4998    3.7409    0.0000 C   0  0
   -7.7962    2.9864    0.0000 C   0  0
   -7.7910    1.4864    0.0000 C   0  0
   -6.4894    0.7409    0.0000 C   0  0
   -5.1930    1.4954    0.0000 N   0  0
   -9.0881    0.7315    0.0000 N   0  0
  -10.3910    1.4749    0.0000 C   0  0
  -11.6862    0.7183    0.0000 C   0  0
  -11.6787   -0.7816    0.0000 N   0  0
  -10.3758   -1.5251    0.0000 C   0  0
   -9.0806   -0.7685    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 26 32  1  0
 32  4  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17967

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
Palbociclib

> <ctcr_id>
3109

> <supplier_cmpd_id>
T1785

> <smiles>
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O

> <pd_targets>
{DAPK3,CHEK1,CLK4,LRRK2,CCND1,CCND2,CCND3,CDK4,FLT3,CDK6,CDK9,PRKX,NEK2,PRKD3,MAP4K5,CCNT1,CDK2,JAK3,CLK2,MST1R,PRKAA1,MAP4K4,DYRK1A,DYRK1B,TAOK1,CDK5,RPS6KA3,MAPK9,CCNA2,MAP4K2,ROCK2,PAK4,ALK,RET,MET
,MAPK8,CCNB1,CDK1,CCNE1,TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","TKL protein kinase group","TK protein kinase group","AGC protein kinase group","Other protein kinase group","ST
E protein kinase group","CAMK protein kinase DAPK family","CAMK protein kinase CAMK1 family","CMGC protein kinase CLK family","TKL protein kinase LRRK family","Tyrosine protein kinase PDGFR family","C
MGC protein kinase CDK family","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase PKD family","STE protein kinase STE20 family","Tyrosine protein kinase JakA family
","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR fam
ily","Tyrosine protein kinase Ret family","Other protein kinase TTK family","CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase KHS subfamily","CMGC protein k
inase CDC2 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfami
ly","AGC protein kinase RSK subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","CAMK-like (CAMKL) family","CLK family","TKL: Tyrosine kinase-like
","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","Other protein kinases","Protein kinase D (PKD) family","STE20 family","Dual-specificity tyrosine-(Y)-pho
sphorylation regulated kinase (DYRK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","CHK1 subfamily","Leucine-rich repeat kinase (LRRK) family","Receptor tyrosine
 kinases (RTKs)","CDK4 subfamily","CDK9 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamil
y","MSN subfamily","Dyrk1 subfamily","TAO subfamily","CDK5 subfamily","RSK subfamily","JNK subfamily","Rho kinase","PAKB subfamily","TTK family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family",
"Janus kinase (JakA) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Programmed Cell Death","DNA Repair","Signal Transduction","Cell Cycle",Disease,Metabolism,"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli","Developmental Bi
ology",Apoptosis,"DNA Double-Strand Break Repair","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Receptor Tyrosine Kinases",Mitotic,"Infectious disease","Metabolism of lipids","RNA Polymer
ase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Innate Immune System","Nervous system development","Caspase activation via extrinsic apoptotic signalling pa
thway","Homology Directed Repair","Signaling by PTK6","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","HIV Infection","Leishmania infection","Regulation of mitotic cell cycle","
Sphingolipid metabolism","Generic Transcription Pathway","Signaling by Interleukins","Signaling by MST1","Cellular Senescence","M Phase","Toll-like Receptor Cascades","Axon guidance","Caspase activati
on via Dependence Receptors in the absence of ligand","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PTK6 promotes HIF1A stabilization","Insulin receptor signalling cas
cade","G1 Phase","HIV Life Cycle","Leishmania parasite growth and survival","APC/C-mediated degradation of cell cycle proteins","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53"
,"Interleukin-2 family signaling","Oxidative Stress Induced Senescence","G0 and Early G1","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by
 ROBO receptors","RET signaling","HDR through Homologous Recombination (HRR)","IRS-mediated signalling","Cyclin D associated events in G1","Late Phase of HIV Life Cycle","Anti-inflammatory response fa
vouring Leishmania parasite infection","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Interleukin-15 signaling","Mitotic Anaphase","MyD88
 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Activation of RAC1","Homologous DNA Pairing and Strand Exchange","PI3K Cascade","Transcription of the HIV genome","ADORA2B medi
ated anti-inflammatory cytokines production","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation
","Separation of Sister Chromatids","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of
 homologous DNA pairing and strand exchange","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP5
3 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","Activation of 
the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Palbociclib,571190-30-2,571190302,PD0332991,Ibrance,PD-0332991,"PD 0332991",UNII-G9ZF61LE7G,UNIIG9ZF61LE7G,"Palbociclib free base",Palbociclib-d8,Palbociclibd8,PD-332991,PD332991,"571190-30-2 (free b
ase)","571190302 (free base)",MFCD11840850,G9ZF61LE7G,Palbociclib(PD0332991),"PD 332991",CHEBI:85993,(d8)-Palbociclib,(d8)Palbociclib,T1785,T6239,758247,S1116,"Palbociclib hydrochloride"}

> <pdid>
PD003263

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{5330286}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 29  0  0  1  0            999 V2000
    5.6965   -2.0612    0.0000 C   0  0
    4.2689   -2.5217    0.0000 C   0  0
    3.1600   -1.5200    0.0000 C   0  0  2  0  0  0
    2.7800   -0.3500    0.0000 C   0  0  1  0  0  0
    3.8392    0.7121    0.0000 O   0  0
    1.6300    0.0200    0.0000 N   0  0
    0.7500   -0.9200    0.0000 C   0  0
    1.0300   -2.0400    0.0000 C   0  0
    1.9300   -1.2500    0.0000 C   0  0
    1.9600    2.4200    0.0000 C   0  0
   -0.6500    2.5000    0.0000 C   0  0
   -1.6235    3.6412    0.0000 O   0  0
   -0.8900    0.6300    0.0000 C   0  0  1  0  0  0
    0.0000    1.5900    0.0000 C   0  0
    1.2500    1.2800    0.0000 C   0  0  2  0  0  0
   -0.5100   -0.5900    0.0000 C   0  0  1  0  0  0
   -1.5800   -1.3600    0.0000 N   0  0
   -1.6039   -2.8598    0.0000 C   0  0
   -2.6200   -0.5600    0.0000 C   0  0
   -3.9200   -0.8600    0.0000 C   0  0
   -4.8400    0.1200    0.0000 C   0  0
   -4.4200    1.3400    0.0000 C   0  0
   -3.0900    1.6300    0.0000 C   0  0
   -2.2100    0.6300    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16  7  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17968

> <plate>
PLATE 005

> <well>
H12

> <supplier_cmpd_name>
Ajmaline

> <ctcr_id>
6783

> <supplier_cmpd_id>
T4550

> <smiles>
CC[C@@H]1[C@@H](O)N2C3CC1C4C(O)[C@@]5(C[C@H]24)[C@H]3N(C)c6ccccc56

> <pd_targets>
{SCN5A,AMPC,KMT2A,MEN1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A,KCNH2,CYP2D6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Voltage-gated ion channel",Hydrolase,Reader,"Cytochrome P450","Voltage-gated sodium channel",Bromodomain,"Voltage-gated calcium channel","Potassium channe
ls","Cytochrome P450 family 2","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Cytochrome P450","Voltage-gated sodium channels","Potassium channels","CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Vo
ltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Muscle contraction",Metabolism,"Nervous system development","Cardiac conduction","Biological oxidations","Axon guidance","Phase 3 - rapid repolarisation","Phase I - Functiona
lization of compounds","L1CAM interactions","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","Interaction between L1 and Ankyrins",Xenobiotics,"NCAM1 interactions
","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{LSM-21654,LSM21654,BSPBio_001720,BSPBio001720,BSPBio-001720,"BSPBio 001720",SPECTRUM1500656,MEGxp0_001517,MEGxp0001517,MEGxp0-001517,"MEGxp0 001517",CHEMBL3039338,ACon0_000526,ACon0000526,ACon0-00052
6,"ACon0 000526",ACon1_002121,ACon1002121,ACon1-002121,"ACon1 002121",CHEBI:110205,HMS1921O19,Pharmakon1600-01500656,Pharmakon160001500656,NSC757409,CCG-213770,CCG213770,NSC-757409,SBI-0207035.P001,SB
I0207035.P001,AB01563188_01,AB0156318801,AB01563188-01,"AB01563188 01",BRD-A48300215-001-03-0,BRDA48300215001030,Q27189586,T4550,1500656,Ajmaline,AJMALINE}

> <pdid>
PD001653

> <targets>
{}

> <classes>
{"& PAF blocker","antiarrhythmic (Class Ia): inhibits glucose uptake by mitochondria"}

> <pubchem_cids>
{16667686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -5.4357   -4.1102    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17969

> <plate>
PLATE 005

> <well>
H13

> <supplier_cmpd_name>
XL413

> <ctcr_id>
12270

> <supplier_cmpd_id>
T3352

> <smiles>
C1C[C@H](NC1)c1nc(=O)c2c([nH]1)c1c(o2)ccc(c1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L41,XL413,BMS-863233,BMS863233,1169558-38-6,1169558386,UNII-8QK62S7492,UNII8QK62S7492,XL-413,CHEMBL2030402,8QK62S7492,"8-chloro-2-((2S)-pyrrolidin-2-yl)-1H-(1)benzofuro(3,2-d)pyrimidin-4-one","8chlor
o2((2S)pyrrolidin2yl)1H(1)benzofuro(3,2d)pyrimidin4one","8-Chloro-2-((2s)-Pyrrolidin-2-Yl)(1)benzofuro(3,2-D)pyrimidin-4(3h)-One","8Chloro2((2s)Pyrrolidin2Yl)(1)benzofuro(3,2D)pyrimidin4(3h)One","BMS-
863233 (XL-413)","BMS863233 (XL413)",0}

> <pdid>
PD056556

> <targets>
{Cdc7}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{135564632}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 13  0  0  0  0            999 V2000
   10.1943   -1.8787    0.0000 H   0  3
    7.6943   -1.8787    0.0000 Cl  0  5
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17970

> <plate>
PLATE 005

> <well>
H14

> <supplier_cmpd_name>
Mexiletine hydrochloride

> <ctcr_id>
6844

> <supplier_cmpd_id>
T1046

> <smiles>
[H+].[Cl-].CC(N)COc1c(C)cccc1C

> <pd_targets>
{SCN4A,SCN5A,SCN1A,SCN9A,LMNA,SCN2A,SCN3A,SCN10A,KCNH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN11A,SCN7A,SCN8A,KCNK3,HTR2B,AHR}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Membrane receptor","Transcription factor","Voltage-gated ion channel","Family A G protein-coupled receptor","Voltage-gated sodium channel","Potassium channels",
"Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Voltage-gated potassium channel","Two-pore domain potassium channel","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Aryl hydrocarbon receptor","Voltage-gated sodium channels","Potassium channels","5-Hydroxy
tryptamine receptors","Voltage-gated potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Muscle contraction","Neuronal System","Signal Transduction",Metabolism,"Nervous system development",Mitotic,"Cardiac conduction","Potassium Channels","Signaling 
by GPCR","Biological oxidations","Axon guidance","M Phase","Phase 3 - rapid repolarisation","Tandem pore domain potassium channels","GPCR ligand binding","Phase I - Functionalization of compounds","L1
CAM interactions","Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Interaction b
etween L1 and Ankyrins","Mitotic Anaphase","Amine ligand-binding receptors","Endogenous sterols","Nuclear Envelope (NE) Reassembly","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{PLAU,SCN4A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{AKOS026750013,FT-0601136,FT0601136,Mexitil,CHEBI:6917,"1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride","1Methyl2(2,6xylyloxy)ethylamine hydrochloride","1-(2,6-Dimethylphenoxy)-2-aminopropane hydro
chloride","1(2,6Dimethylphenoxy)2aminopropane hydrochloride","(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride","(+)1Methyl2(2,6xylyloxy)ethylamine hydrochloride",1-(2,1(2,6-dimethylphen,6dimeth
ylphen,SAM002264606,1503929,Prestw-241,CPD000326711,"MEXILETINE HYDROCHLORIDE","Mexiletine hydrochloride"}

> <pdid>
PD006078

> <targets>
{}

> <classes>
{antiarrhythmic}

> <pubchem_cids>
{20148681,44724350,21467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -7.7880   -6.0128    0.0000 N   0  0
   -9.0883   -5.2632    0.0000 C   0  0
   -9.0888   -3.7632    0.0000 S   0  0
  -10.3880   -6.0136    0.0000 N   0  0
  -11.6883   -5.2640    0.0000 C   0  0
  -11.6887   -3.7640    0.0000 O   0  0
  -12.9880   -6.0144    0.0000 C   0  0
  -14.2882   -5.2649    0.0000 O   0  0
  -15.5880   -6.0153    0.0000 C   0  0
  -15.5850   -7.5153    0.0000 C   0  0
  -16.8825   -8.2680    0.0000 C   0  0
  -18.1831   -7.5206    0.0000 C   0  0
  -19.4806   -8.2733    0.0000 Br  0  0
  -18.1861   -6.0206    0.0000 C   0  0
  -16.8886   -5.2680    0.0000 C   0  0
  -16.8917   -3.7680    0.0000 Cl  0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
 15 32  1  0
 32 33  2  0
 33 12  1  0
  7 34  2  0
 34  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17971

> <plate>
PLATE 005

> <well>
H15

> <supplier_cmpd_name>
ZCL 278

> <ctcr_id>
6811

> <supplier_cmpd_id>
T1855

> <smiles>
Cc1cc(C)nc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CDC42}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{ZCL278,587841-73-4,587841734,"ZCL 278",ZCL-278,C21H19BrClN5O4S2,ARONIS004911,CHEMBL4303380,SCHEMBL14060769,EX-A216,EXA216,HMS3653A10,AMY24209,BCP08398,ZINC2135898,2816AH,MFCD03623090,s7293,STK125289,
AKOS000494749,CCG-270148,CCG270148,CS-1731,CS1731,MCULE-9739943358,MCULE9739943358,SB19477,NCGC0037,T1855,S7293}

> <pdid>
PD010361

> <targets>
{Rac,Rho}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{1791111}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    8.9990    0.3675    0.0000 Cl  0  5
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  3
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -7.8060    2.9895    0.0000 C   0  0
   -9.1074    3.7354    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17972

> <plate>
PLATE 005

> <well>
H16

> <supplier_cmpd_name>
Proparacaine hydrochloride

> <ctcr_id>
6833

> <supplier_cmpd_id>
T0222

> <smiles>
[Cl-].CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026749832,MCULE-8418206804,MCULE8418206804,"MCULE 8418206804","Proparacaine hydrochloride",5875-06-9,5875069,"5875 06 9","Proparacaine Hcl","Proxymetacaine hydrochloride","2-(Diethylamino)ethyl 3
-Amino-4-propoxybenzoate Hydrochloride","2(Diethylamino)ethyl 3Amino4propoxybenzoate Hydrochloride",2(,SAM002564232,1505688,Prestw-959,CPD000875264,"PROPARACAINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{"local anesthetic"}

> <pubchem_cids>
{22169,517321}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.1284    1.5817    0.0000 C   0  0
    4.2506    0.5865    0.0000 C   0  0
    5.6735    1.0612    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5048    0.0000 S   0  0
   -1.2776   -8.2499    0.0000 C   0  0
   -3.8755   -8.2601    0.0000 O   0  0
   -2.5736   -9.0048    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 14 26  2  0
 26 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17973

> <plate>
PLATE 005

> <well>
H17

> <supplier_cmpd_name>
AZD5438

> <ctcr_id>
3657

> <supplier_cmpd_id>
T2506

> <smiles>
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2

> <pd_targets>
{CCNT1,KCNH2,CDK1,CCNA2,CCND3,CDK4,CDK9,CCNE1,CDK2,CCNB1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK5,CDK6,CDK7,CDK8}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","CMGC protein kinase group","CMGC protein kin
ase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Cyclin-dependent ki
nase (CDK) family","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Muscle contraction","Cell Cycle","Gene expression (Transcription)","Infectious disease","Cardiac conduction",Mitotic,"RNA Polymerase II Transcription","HIV Infection","Phase 3 - rapid repola
risation","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","M Phase","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 P
hase","G1/S Transition","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Late Phase of HIV Life Cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protei
ns","Cyclin D associated events in G1","Cyclin E associated events during G1/S transition","Regulation of TP53 Activity","Mitotic Anaphase","Transcription of the HIV genome","APC/C:Cdc20 mediated degr
adation of mitotic proteins","Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassemb
ly","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Initiation of Nuclear Env
elope (NE) Reformation","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{602306-29-6,602306296,AZD5438,"AZD 5438",AZD-5438,CHEMBL488436,UNII-276Z913G29,UNII276Z913G29,MMV676604,276Z913G29,C18H21N5O2S,PubChem19336,cc-215,cc215,MLS006011033,GTPL8473,SCHEMBL5092360,CHEBI:914
19,AMY2766,AOB2219,EX-A069,EXA069,BCPP000368,HMS3295K15,HMS3656B05,HMS3750K15,ACT06825,T2506,S2621}

> <pdid>
PD010916

> <targets>
{CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{16747683}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    5.1000    3.2866    0.0000 C   0  0
    6.1594    4.3460    0.0000 C   0  0
    7.5769    3.9432    0.0000 C   0  0
    7.9500    2.4660    0.0000 N   0  0
    9.3675    2.4660    0.0000 C   0  0
   10.3523    1.4662    0.0000 C   0  0  2  0  0  0
    9.0989    0.6456    0.0000 C   0  0
    7.0099    0.0487    0.0000 C   0  0  2  0  0  0
    7.9500   -0.8764    0.0000 C   0  0
    9.3675   -0.8764    0.0000 N   0  0
    9.7107   -2.4282    0.0000 C   0  0
   11.1431   -2.8460    0.0000 C   0  0
   12.2175   -1.8015    0.0000 C   0  0
   11.8593   -0.3393    0.0000 C   0  0
   10.3523    0.0487    0.0000 C   0  0  1  0  0  0
    7.0099    1.4662    0.0000 C   0  0  1  0  0  0
    5.4879    1.8243    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 11  1  0
 20 15  1  0
 13 21  1  0
 21  9  1  0
 21 22  1  1
 22  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17974

> <plate>
PLATE 005

> <well>
H18

> <supplier_cmpd_name>
(-)-Sparteine sulfate pentahydrate

> <ctcr_id>
1847

> <supplier_cmpd_id>
T0792

> <smiles>
OS(=O)(=O)O.C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SPARTEINE SULFATE",SR-05000001541,SR05000001541,"Lupinidine sulfate salt",SPECTRUM300548,HMS1923G15,HMS2091A17,Pharmakon1600-00300548,Pharmakon160000300548,299-39-8,299398,NSC755834,CCG-212458,CCG21
2458,NSC-755834,SR-05000001541-1,SR050000015411,T0792,300548,"(-)-Sparteine sulfate pentahydrate"}

> <pdid>

> <targets>
{}

> <classes>
{oxytocic}

> <pubchem_cids>
{16667748}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.9915    0.2493    0.0000 Cl  0  0
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6982    0.7323    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  2  0
 28 29  1  0
 29  5  2  0
 29  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17975

> <plate>
PLATE 005

> <well>
H19

> <supplier_cmpd_name>
BS-181 HCl

> <ctcr_id>
6885

> <supplier_cmpd_id>
T6162

> <smiles>
Cl.CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12

> <pd_targets>
{CDK7,CDK2,CDK5,CDK1,CDK9,CDK4,CCNH,MNAT1,CDK5R1,CDK6,CCND1,CCNT1,CDK8,CCNB1,CCNE1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfami
ly","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK7 subfamily","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK4 subfami
ly","CDK8 subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers
","HIV Infection","Generic Transcription Pathway","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Signaling by NOTCH1 in Cancer","HIV Life Cycle","Transcriptional Regulation
 by TP53","APC/C-mediated degradation of cell cycle proteins","G1 Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Activation
 of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Transcription of the HIV genome","Regu
lation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","HIV Transcription Elongation","Regulation of TP
53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediate
d degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK7}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"S181 HC","BS-181 HCl","BS181 HCl","BS-181 hydrochloride","BS181 hydrochloride",1397219-81-6,1397219816,"BS-181 (hydrochloride)","BS181 (hydrochloride)",BS181,"1397219-81-6 (HCl)","1397219816 (HCl)",
C22H32N6,"BS 181","BS 181 hydrochloride",cc-578,cc578,MLS006011030,SCHEMBL15757472,AOB6697,BCPP000314,EX-A2036,EXA2036,HY-13266A,HY13266A,s1572,AKOS027422739,BCP900,T6162,S1572}

> <pdid>
PD017549

> <targets>
{CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{49867928}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.7036   -6.3609    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17976

> <plate>
PLATE 005

> <well>
H20

> <supplier_cmpd_name>
Rufinamide

> <ctcr_id>
2021

> <supplier_cmpd_id>
T2523

> <smiles>
NC(=O)c1cn(Cc2c(F)cccc2F)nn1

> <pd_targets>
{CA5A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GRM5}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family C GPCR)","Neurotransmi
tter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","G protein-coupled receptors","Voltage-gated ion channels","Metabotropic glutamate receptors","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Reversible hydration of carbon dioxide","Signaling by GPCR","Nervous system development","GPCR downstream signalling","Axon guidance","G alph
a (q) signalling events","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{GRM5,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{Rufinamide,106308-44-5,106308445,Inovelon,Banzel,"1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide","1(2,6Difluorobenzyl)1H1,2,3triazole4carboxamide","Cgp 33101",CGP-33101,CGP33101,"1-((2,6-dif
luorophenyl)methyl)-1H-1,2,3-Triazole-4-carboxamide","1((2,6difluorophenyl)methyl)1H1,2,3Triazole4carboxamide",Xilep,"RUF 331",RUF-331,RUF331,1-((2,1((2,6-difluorophenyl)methyl)triazole-4-,6difluoroph
enyl)methyl)triazole4,T2523,S1256}

> <pdid>
PD002724

> <targets>
{Sodium Channel,Others}

> <classes>
{Transmembrane Transporters,Others}

> <pubchem_cids>
{129228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7907   -1.5158    0.0000 N   0  0
   -9.0920   -0.7681    0.0000 C   0  0
   -9.0945    0.7319    0.0000 O   0  0
  -10.3907   -1.5203    0.0000 N   0  0
  -11.6919   -0.7725    0.0000 C   0  0
  -12.9910   -1.5225    0.0000 C   0  0
  -14.2901   -0.7725    0.0000 C   0  0
  -14.2901    0.7275    0.0000 C   0  0
  -15.5883    1.4806    0.0000 O   0  0
  -15.5861    2.9815    0.0000 C   0  0
  -16.8826    3.7360    0.0000 N   0  0
  -16.8774    5.2360    0.0000 C   0  0
  -18.1738    5.9905    0.0000 N   0  0
  -15.5758    5.9815    0.0000 N   0  0
  -14.2793    5.2270    0.0000 C   0  0
  -14.2845    3.7271    0.0000 C   0  0
  -12.9910    1.4775    0.0000 C   0  0
  -11.6920    0.7275    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -6.5071    3.7380    0.0000 F   0  0
   -3.9093    3.7458    0.0000 F   0  0
   -5.2105    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  2  3
 26 20  1  0
 18 27  1  0
 27 28  2  3
 28 15  1  0
 10 29  1  0
 29 30  2  3
 30  7  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  5 35  1  0
 35 36  1  0
 36  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17977

> <plate>
PLATE 005

> <well>
H21

> <supplier_cmpd_name>
K03861

> <ctcr_id>
12271

> <supplier_cmpd_id>
T6866

> <smiles>
CN1CCN(CC2=CC=C(NC(=O)NC3=CC=C(OC4=NC(N)=NC=C4)C=C3)C=C2C(F)(F)F)CC1

> <pd_targets>
{CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{853299-07-7,853299077,K03861,"AUZ 454",AUZ454,SCHEMBL3676641,CHEMBL4472486,BDBM154576,BCP24150,EX-A1910,EXA1910,s8100,ZINC139929867,CCG-269702,CCG269702,CS-5822,CS5822,BS-18180,BS18180,HY-15004,HY150
04,"K 03861;K-03861","K 03861;K03861",K-03861,Q27462668,"K03861 (1)",LQ5,T6866}

> <pdid>
PD071534

> <targets>
{CDK,CDK2(A144C),CDK2(C118L),CDK2(C118L/A144C),CDK2(WT)}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{11260561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 41  0  0  0  0            999 V2000
   13.9479   -7.6018    0.0000 H   0  3
   11.4479   -7.6018    0.0000 Cl  0  5
    8.9477  -16.7029    0.0000 C   0  0
    8.4765  -15.2788    0.0000 C   0  0
    7.0070  -14.9737    0.0000 C   0  0
    6.5356  -13.5488    0.0000 C   0  0
    5.0662  -13.2437    0.0000 N   0  0
    4.0652  -14.3620    0.0000 C   0  0
    2.5961  -14.0552    0.0000 C   0  0
    1.5951  -15.1735    0.0000 C   0  0
    0.1268  -14.8669    0.0000 C   0  0
    4.5948  -11.8188    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 34 40  1  0
 40 41  2  0
 41 24  1  0
 41 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17978

> <plate>
PLATE 005

> <well>
H22

> <supplier_cmpd_name>
Dronedarone

> <ctcr_id>
2252

> <supplier_cmpd_id>
T7056

> <smiles>
[H+].[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(N[S](C)(=O)=O)cc23

> <pd_targets>
{REP,KCNH2,ABCB11,KCNA5,CACNA1C,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNK2,SCN5A,KCNJ3,KCNQ1,KCNJ12,KCNJ14,KCNJ2,KCNJ4,SLC8A1,KCND3,THRA,
HCN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Auxiliary transport protein","Transcription factor",Transferase,"Voltage-gated ion channel","Primary active transporter","Family A G protein-coup
led receptor","Calcium channel auxiliary subunit beta family","Electrochemical transporter","Nuclear receptor","Potassium channels","ATP-binding cassette","Voltage-gated calcium channel","Small molecu
le receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Cyclic nucleotide-regulated channel","Voltage-gated potassium c
hannel","ABCB subfamily","Monoamine receptor","Two-pore domain potassium channel","Inwardly rectifying potassium channel","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfamil
y 1 group A","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group A member 1"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,Receptors,"Anti-infective targets","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superf
amily of solute carriers","Nuclear hormone receptors","Viral protein targets","Potassium channels","ABCB subfamily","Voltage-gated calcium channels",Adrenoceptors,"Voltage-gated sodium channels","SLC8
 family of sodium/calcium exchangers","1A. Thyroid hormone receptors","Cyclic nucleotide-regulated channels","Coronavirus (CoV) proteins","Voltage-gated potassium channels","Two P domain potassium cha
nnels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction",Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Hemostasis,"Metabolism of proteins","Infectious disease","Cardiac conduction","Metabolism of li
pids","Potassium Channels","Nervous system development","Signaling by GPCR","Transmission across Chemical Synapses","Platelet homeostasis","Post-translational protein modification","SARS-CoV Infection
s","Phase 3 - rapid repolarisation","Metabolism of steroids","Voltage gated Potassium channels","Axon guidance","GPCR ligand binding","Leishmania infection","Tandem pore domain potassium channels","Ne
urotransmitter receptors and postsynaptic signal transmission","Phase 2 - plateau phase","Platelet calcium homeostasis","Phase 1 - inactivation of fast Na+ channels",SUMOylation,"HCN channels","SARS-C
oV-2 Infection","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","TWIK related potassium ch
annel (TREK)","L1CAM interactions","GABA receptor activation","Reduction of cytosolic Ca++ levels","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Genome Replication and Transcription","Synthe
sis of bile acids and bile salts","NCAM1 interactions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","GABA
 B receptor activation","SUMOylation of intracellular receptors","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B me
diated anti-inflammatory cytokines production","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNA5,KCNH2,KCNK2,SCN1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{SCHEMBL22527644,AKOS015896704,A807785,"Dronedarone hydrochloride",141625-93-6,141625936,"141625 93 6","Dronedarone HCl","Dronedarone (Hydrochloride)",UNII-FA36DV299Q,UNIIFA36DV299Q,"UNII FA36DV299Q",
"Dronedarone HCl (Multaq)",FA36DV299Q,T1073,T7056,S2114,Dronedarone}

> <pdid>
PD009359

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46863909,219025}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    9.0023   -3.0060    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17979

> <plate>
PLATE 005

> <well>
I3

> <supplier_cmpd_name>
Diphenhydramine hydrochloride

> <ctcr_id>
10973

> <supplier_cmpd_id>
T0330

> <smiles>
CN(CCOC(c1ccccc1)c1ccccc1)C.Cl

> <pd_targets>
{PMP22,NFO,LMNA,MAPK1,KDM4E,KCNH2,HRH1,SLC22A2,CYP2D6,CHRM1,THPO,HRH4,ADRA1A,SCN1A,SCN2A,SCN3A,CYP1A2,CHRM4,CHRM3,HTT,CHRM5,TSHR,FFP,CHRM2,SLC6A2,HTR2B,HTR2A,SCN5A,HTR2C,SLC22A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Ion channel","Membrane receptor",Transporter,Hydrolase,Kinase,Eraser,"Voltage-gated ion channel","Family A G protein-coup
led receptor","Electrochemical transporter","Cytochrome P450",Transferase,"Protein Kinase","Lysine demethylase","Potassium channels","Small molecule receptor (family A GPCR)","SLC superfamily of solut
e carriers","Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","Voltage-gat
ed potassium channel","Monoamine receptor","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","SLC06 neurotransmitt
er transporter family","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 1A1","Serotonin receptor","CMGC prot
ein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,Transporters,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Voltage-gated ion channels","G protein-coupled receptors","SLC superfamily of solute carriers","Cyt
ochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Potassium channels","Histamine receptors","SLC22 family of organic cation and anion transporters","CYP2 
family: drug metabolising subset","Acetylcholine receptors (muscarinic)",Adrenoceptors,"CYP1 family","Glycoprotein hormone receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine re
ceptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily","ERK
 subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Immune System","Muscle contraction","Signal Transduction","Transport of small molecules",Metabolism,Hemostasis,"Gene expression (Transcription)",Disease,"Nervous
 system development",Mitotic,"Innate Immune System","Cardiac conduction","Signaling by GPCR","SLC-mediated transmembrane transport","Biological oxidations","Platelet activation","signaling and aggrega
tion","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Toll-like Receptor Ca
scades","Phase 3 - rapid repolarisation","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","Phase I - Functionalization of compounds","Platelet Aggrega
tion (Plug Formation)","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Axon guidance","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Class 
A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Leishmania parasite growth and surviva
l","Defective SLC6A2 causes orthostatic intolerance (OI)","L1CAM interactions","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Organic cation transpor
t",Xenobiotics,"Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembl
y","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B media
ted anti-inflammatory cytokines production","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"DIPHENHYDRAMINE HYDROCHLORIDE",147-24-0,147240,"Diphenhydramine HCl",Dimedrol,Carphenamine,Allergival,Bendylate,Carphenex,Cathejell,Denydryl,Diphamine,Eldadryl,Fenylhist,Noctomin,Paradryl,Restamin,A
mbenyl,Felben,Prodryl,Bena,Alle,T0330,"Diphenhydramine hydrochloride"}

> <pdid>
PD009823

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{8980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   10.2915   -1.5124    0.0000 O   0  0
   10.2915   -3.0124    0.0000 C   0  0
    8.9922   -3.7620    0.0000 O   0  0
   11.5915   -3.7624    0.0000 C   0  0
   12.8915   -3.0124    0.0000 C   0  0
   14.1900   -3.7632    0.0000 O   0  0
   12.8929   -1.5115    0.0000 C   0  0
   14.1929   -0.7615    0.0000 C   0  0
   15.4914   -1.5124    0.0000 O   0  0
   14.1943    0.7385    0.0000 O   0  0
   12.8927   -4.5423    0.0000 C   0  0
   11.5940   -5.2930    0.0000 O   0  0
   14.1918   -5.2921    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17980

> <plate>
PLATE 005

> <well>
I4

> <supplier_cmpd_name>
Tamoxifen Z-isomer citrate

> <ctcr_id>
5844

> <supplier_cmpd_id>
T0835

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RESTW 14",Tamoxan,Tamoxene,Tamoxin,Tamox,MLS001055370,"Tamoxifen citrate",54965-24-1,54965241,"54965 24 1",Istubal,"Tamoxifen (Citrate)","Tamoxifen citrate salt",UNII-7FRV7310N6,UNII7FRV7310N6,"UNII
 7FRV7310N6",C32H37NO8,"ICI 46474","ICI 46,474","Tamoxifen Citrate (Nolvadex)","54965-24-1 (citrate)","54965241 (citrate)","54965 24 1 (citrate)",7FRV7310N,T0835,180973,S1972,NSC180973,1500557,Prestw-
146,"NSC 180973
NSC 180973","Tamoxifen Z-isomer citrate","Tamoxifen Citrate","TAMOXIFEN CITRATE"}

> <pdid>

> <targets>
{Estrogen/progestogen Receptor,Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{antineoplastic,Endocrinology & Hormones,SERM,estrogen antagonist,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{25010734,2733525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    6.6910   -7.0166    0.0000 C   0  0
    7.4003   -5.6949    0.0000 N   0  3
    8.8853   -5.4831    0.0000 C   0  0
    9.1427   -4.0053    0.0000 C   0  0
    7.8169   -3.3038    0.0000 C   0  0
    6.7615   -4.3518    0.0000 C   0  0  2  0  0  0
    5.2835   -4.0912    0.0000 C   0  0
    4.7693   -2.6812    0.0000 C   0  0
    3.2913   -2.4206    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0  2  0  0  0
    3.7409    0.1388    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.8128   -2.1606    0.0000 C   0  0
    2.3262   -3.5699    0.0000 C   0  0
    1.3624   -4.7193    0.0000 C   0  0
   -0.1149   -4.4593    0.0000 C   0  0
   -1.0787   -5.6087    0.0000 Cl  0  0
   -0.6283   -3.0499    0.0000 C   0  0
    0.3355   -1.9006    0.0000 C   0  0
   11.3563   -1.6166    0.0000 O   0  0
   11.3563   -3.1166    0.0000 C   0  0
   10.0570   -3.8662    0.0000 O   0  0
   12.6563   -3.8666    0.0000 C   0  0
   13.9563   -3.1166    0.0000 C   0  0
   15.2563   -3.8666    0.0000 C   0  0
   15.2563   -5.3666    0.0000 O   0  5
   16.5556   -3.1171    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  CHG  2   2   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17981

> <plate>
PLATE 005

> <well>
I5

> <supplier_cmpd_name>
Clemastine fumarate

> <ctcr_id>
2907

> <supplier_cmpd_id>
T0147

> <smiles>
C[NH+]1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)/C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW30,"CLEMASTINE FUMARATE",14976-57-9,14976579,Tavist,Agasten,"Clemastine hydrogen fumarate","Meclastine fumarate",Tavegil,"Clemastine (fumarate)",UNII-19259EGQ3D,UNII19259EGQ3D,CHEBI:3739,Meclopr
odine,Aloginan,Xolamin,19259EGQ3D,"14976-57-9 (FUMARATE)","14976579 (FUMARATE)",Alphamin,Anhistan,C,S1847,1500191,Prestw-306,"Clemastine Fumarate",CLEMASTINE,"Clemastine fumarate"}

> <pdid>

> <targets>
{Histamine Receptor,Autophagy}

> <classes>
{antihistaminic,Neuronal Signaling,Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{5281069,6426695}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.1131   -4.3307    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.0957   -4.0166    0.0000 C   0  0
    0.4768   -5.3829    0.0000 C   0  0
   -1.0139   -5.2166    0.0000 C   0  0  2  0  0  0
   -1.9863   -4.9830    0.0000 O   0  0
   -0.5505   -6.6303    0.0000 C   0  0
   -0.1053   -8.0627    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
  5 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  6
 19 21  1  0
 21 22  3  0
 23 16  1  1
 23  2  1  0
 23 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17982

> <plate>
PLATE 005

> <well>
I6

> <supplier_cmpd_name>
Tibolone

> <ctcr_id>
1957

> <supplier_cmpd_id>
T4549

> <smiles>
C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13

> <pd_targets>
{PGR,AR,ESR1,SLC6A4,CYP2C19}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Nuclear receptor","Electrochemical transporter","Cytochrome P450","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Cytochrome P4
50 family 2","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Nuclear hormone rece
ptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","Steroid hormone receptors","SLC6 neurotransmitter transporter family","CYP2 family: 
drug metabolising subset","3C. 3-Ketosteroid receptors","3A. Estrogen receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Generic Transcription Pathway","Neuro
transmitter clearance","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Serotonin clearance from the synaptic cleft","Cytochrome 
P450 - arranged by substrate type","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription",Xenobiotics,"RUNX2 regulates osteoblast differentiation","CYP2E1 reacti
ons"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"androgen receptor agonist","estrogen receptor agonist","progesterone receptor agonist"}

> <synonyms>
{tibolone,5630-53-5,5630535,Liviella,Livial,Tibolona,Tibolonum,Xyvion,"Org OD 14",Boltin,UNII-FF9X0205V2,UNIIFF9X0205V2,17-Hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one,17Hydroxy7alp
hamethyl19nor17alphapregn5(10)en20yn3one,CHEBI:32223,FF9X0205V2,DSSTox_CID_3667,DSSToxCID3667,DSSTox-CID-3667,"DSSTox CID 3667",(7alpha,17alpha)-17-hydroxy-7-methyl-19-nor,17alpha)17hydroxy7methyl19no
r,T4549,SAM001246801,Prestw-1181,Tibolone,CPD000469219}

> <pdid>
PD001672

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{444008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 40  0  0  0  0            999 V2000
    8.8995    2.2439    0.0000 H   0  3
    6.3995    2.2439    0.0000 Cl  0  5
    3.8976   -0.7500    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    1.3009   -3.7516    0.0000 O   0  0
    3.8988   -3.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17983

> <plate>
PLATE 005

> <well>
I7

> <supplier_cmpd_name>
Fexofenadine hydrochloride

> <ctcr_id>
3216

> <supplier_cmpd_id>
T1470L

> <smiles>
[H+].[Cl-].CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{BLM,HRH1,KCNH2,LMNA,APEX1,HSD17B10,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,"Small molecule receptor (family A GPCR)","Potassium 
channels","Monoamine receptor","Voltage-gated potassium channel","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","Histamine receptors","Potassium channels",Lipoxygenases,"Voltage-gated potassium cha
nnels"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Muscle contraction","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction",Mitotic,"Base Excision Repair","Metabolism of
 amino acids and derivatives","Metabolism of lipids","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","M Phase","Resolution of Abasic Sites (AP sites)","Branched-chain
 amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)"
,"Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR)","Amine 
ligand-binding receptors","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Nuclear 
Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{138452-21-8,138452218,"138452 21 8",AKOS015896119,AKOS015896444,A807389,"FEXOFENADINE HYDROCHLORIDE",153439-40-8,153439408,"153439 40 8","FEXOFENADINE HCL",Telfast,"Fexofenidine hydrochloride","MDL 1
6,455A","Fexofenadine (hydr",T1470L,T1470,S3208,SAM002700173,1504179,Prestw-1102,"Fexofenadine hydrochloride","Fexofenadine HCl",CPD000718798}

> <pdid>
PD002734

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","nonsedating H1-antihistamine"}

> <pubchem_cids>
{45108248,63002,16417045}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17984

> <plate>
PLATE 005

> <well>
I8

> <supplier_cmpd_name>
Diethylstilbestrol

> <ctcr_id>
1555

> <supplier_cmpd_id>
T1216

> <smiles>
CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2

> <pd_targets>
{KMT2A,HSD17B10,ESRRA,ESRRG,ESR1,ESR2,LMNA,TSHR,USP2,GALE,ESRRB,MAPT,NPSR1,MAPK14,ATP2A1,CA1,AOX1,ADRA1A,RORC,LEF,ALOX15,PGR,AR,HIF1A,FTL,CA2,ALDH1A1,MAPK1,CYP3A4,SLC6A2,HTR6,SLC6A4,TBXAS1,ACHE,ADORA1
,ADORA2A,CHRM1,OPRD1,OPRK1,OPRM1,FYN,NR1I2,ADRA2B,ADRA2C,SLC6A3,NR3C1,HTR2A,HTR2C,ADRA1D,ADRA2A,ADRB1,DRD3,AVPR1A,ADORA3,CYSLTR1,HTR2B,DRD2,CHRM3,TACR2,ABCG2,PTGS1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,"Unclassified protein",Reader,Oxidoreductase,"Nuclear receptor",
"Family A G protein-coupled receptor",Protease,Isomerase,Kinase,"Primary active transporter",Lyase,"Cytochrome P450","Electrochemical transporter",Hydrolase,Bromodomain,"Nuclear hormone receptor subfa
mily 3","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","P-type ATPase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease","Cyt
ochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 5","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group
 A","Glycohormone receptor","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Calcium ATPase","Monoamine receptor","Nuclear hormone receptor subfamily 1
 group F","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 5A","Nucleotide-lik
e receptor (family A GPCR)","TK protein kinase group","Nuclear hormone receptor subfamily 1 group I","Lipid-like ligand receptor (family A GPCR)","ABCG subfamily","Nuclear hormone receptor subfamily 3
 group B member 1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cysteine pro
tease C19 family","Nuclear hormone receptor subfamily 3 group B member 2","Neuropeptide receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F 
member 3","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Serotonin receptor","Cyto
chrome P450 5A1","Adenosine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 3 group C member 1","Dopamine receptor","Vasopressin and oxytocin receptor","Leukotriene receptor","Neurokinin receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","P-type ATPases","Carbonic a
nhydrases","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Acetylcholine turnover","Catalytic receptors","ATP-binding cassette transporter family","2.1.1.43 Histone methy
ltransferases (HMTs)","3B. Estrogen-related receptors","Steroid hormone receptors","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",Adrenoceptors,"1F. Retinoic acid-related orphans",Lipoxygenases,"CYP3 family","SLC6 neurotransmitter transporter family","5-Hydroxytry
ptamine receptors",CYP5,"CYP7 and CYP8 families","Adenosine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Dopamine re
ceptors","Vasopressin and oxytocin receptors","Leukotriene receptors","Tachykinin receptors","ABCG subfamily",Cyclooxygenase,"3A. Estrogen receptors","C19: Ubiquitin-specific protease","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","TK: Tyrosine kinase","p38 subfamily","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src fa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Cell Cycle",Disease,"Neuronal System","Immune System",Hemostasis,"Cellular responses to external stimuli","Vesicle-mediated transpo
rt","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Intracellular signaling by second messengers",Mitotic,"Infect
ious disease","Diseases of metabolism","Transmission across Chemical Synapses","Innate Immune System","Platelet homeostasis","Cytokine Signaling in Immune system","Metabolism of vitamins and cofactors
","Signaling by GPCR","Metabolism of lipids","Cellular responses to stress","Membrane Trafficking","O2/CO2 exchange in erythrocytes","Biological oxidations","Disorders of transmembrane transporters","
Post-translational protein modification","Abacavir transport and metabolism","Generic Transcription Pathway","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","M Phase","Leishmania
 infection","Diseases of glycosylation","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Platelet calcium homeostasis","Signaling by Interleukins","Meta
bolism of water-soluble vitamins and cofactors","GPCR ligand binding","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia
","trans-Golgi Network Vesicle Budding","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter clearance","Ph
ospholipid metabolism","GPCR downstream signalling","HIV Infection",SUMOylation,"Abacavir transmembrane transport","Fatty acid metabolism","Transcriptional regulation by RUNX1","Transcriptional regula
tion by RUNX2","Nuclear Receptor transcription pathway","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regula
tion by TP53","Diseases associated with glycosylation precursor biosynthesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Reduction of cytosolic Ca++ 
levels","Interleukin-12 family signaling","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Uptake and function of anthrax t
oxins","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","Biosynthesis of DHA-deri
ved SPMs","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Transc
riptional Regulation by MECP2","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (
PKDYS)","FOXO-mediated transcription","Arachidonic acid metabolism","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of RUNX2 expression and activity
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","R
egulation of TP53 Activity","Defective GALE can cause Epimerase-deficiency galactosemia (EDG)","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Interleukin-12 signa
ling","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","RUNX2 regulates bone development","Biosynthesis of maresins",Eicosanoids,"Syn
thesis of PC","Nucleotide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","The role of Nef in HIV-1 replication an
d disease pathogenesis","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase ac
tivation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation",Adrenoceptors,"Biosynthesis of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast diffe
rentiation","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Muscarinic acetylcholine receptors","G-protein activation","Nef and signal transduction","Serotonin receptors","Dopamine recep
tors","Vasopressin-like receptors","LTC4-CYSLTR mediated IL4 production","Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAP
K targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ESR1,ESR2,ESRRB,ESRRG}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Palestrol,Stilbetin,diethylstilbestrol,56-53-1,56531,Stilbestrol,Stilboestrol,Distilbene,Agostilben,Estrobene,Estromenin,Stilboestroform,Antigestil,Synestrin,Vagestrol,Fonatol,Diethylstilbesterol,Men
ostilbeen,Oestrogenine,Oestromensyl,Oestromienin,St,T1216,1500244,Prestw-756,Diethylstilbestrol,DIETHYLSTILBESTROL}

> <pdid>
PD002375

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{estrogen,Others}

> <pubchem_cids>
{448537}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2636    2.2496    0.0000 O   0  0
   -2.5801   -0.0303    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.6943   -0.7539    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 19 14  1  0
  2 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17985

> <plate>
PLATE 005

> <well>
I9

> <supplier_cmpd_name>
Dioxopromethazine hydrochloride

> <ctcr_id>
12272

> <supplier_cmpd_id>
T3723

> <smiles>
CC(CN1c2ccccc2S(=O)(=O)c2ccccc12)N(C)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{537415,"Dioxopromethazine hydrochloride",15374-15-9,15374159,"Dioxopromethazine (hydrochloride)","1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine;hydrochloride","1(5,5dioxophenothiazin10yl
)N,Ndimethylpropan2amine;hydrochloride","Promethazine Sulfone Hydrochloride",13754-57-9,13754579,UNII-6XHO7GN8RH,UNII6XHO7GN8RH,6XHO7GN8RH,"Prothanon ge",T3723}

> <pdid>
PD056659

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{11416891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 Cl  0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2462    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -3.8793   -5.2562    0.0000 O   0  0
   -2.5769   -6.0003    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17986

> <plate>
PLATE 005

> <well>
I10

> <supplier_cmpd_name>
Chlorotrianisene

> <ctcr_id>
6579

> <supplier_cmpd_id>
T2569

> <smiles>
COc1ccc(cc1)C(Cl)=C(c2ccc(OC)cc2)c3ccc(OC)cc3

> <pd_targets>
{CYP2C19,HIF1A,LMNA,TSHR,LEF,NPSR1,KDM4E,MAPT,HSD17B10,ALDH1A1,HPGD,ESR2,ESR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,Oxid
oreductase,"Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 3","Cytochro
me P450 family 2C","Glycohormone receptor","Cysteine protease CA clan","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfam
ily 3 group A","Cytochrome P450 2C19","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone rece
ptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein
 hormone receptors","Neuropeptide S receptor","1.14.11.- Histone demethylases","Prostaglandin synthases","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Neuronal System","Signal Transduction","Gene expression (Transcription)","Biological oxidations","Cellular responses to stres
s",Mitotic,"Infectious disease","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymeras
e II Transcription","Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Neurotransmitter receptors and 
postsynaptic signal transmission","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Cyt
ochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake
 and function of anthrax toxins","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Transcript
ional regulation by RUNX1",Xenobiotics,"Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of D-series resolvin
s",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory
 cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogenic hormone"}

> <synonyms>
{chlorotrianisene,569-57-3,569573,Chlortrianizen,Chlortrianisestrol,TACE,Chlorotrianisine,Chlorestrolo,Chlorotrianizen,Chlortrianisen,Chloortrianisestrol,Clorotrisin,Hormonisene,Khlortrianizen,Clorest
rolo,Merbentul,Anisene,Metace,Rianil,Chlortrianisoestrolu,T2569,S4629,1500181,Prestw-757,Chlorotrianisene,CHLOROTRIANISENE}

> <pdid>
PD009120

> <targets>
{Estrogen/progestogen Receptor,COX,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,estrogen,Immunology/Inflammation,Others}

> <pubchem_cids>
{11289}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   11.4915   -2.2566    0.0000 H   0  3
    8.9915   -2.2566    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17987

> <plate>
PLATE 005

> <well>
I11

> <supplier_cmpd_name>
Tripelennamine hydrochloride

> <ctcr_id>
2401

> <supplier_cmpd_id>
T1269

> <smiles>
[H+].[Cl-].CN(C)CCN(Cc1ccccc1)c2ccccn2

> <pd_targets>
{LMNA,KDM4E,MAPK1,HRH1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Membrane receptor",Eraser,Kinase,"Family A G protein-coupled receptor","Lysine demethylase","Protein Kinase","Small molecule receptor (family A 
GPCR)","Jumonji domain-containing","CMGC protein kinase group","Monoamine receptor","CMGC protein kinase MAPK family","Histamine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine recept
ors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Mitotic,"Innate Immune System","Signaling by GPCR","M Phase","Toll-like Receptor Cascades","GPCR ligand binding","Mitotic Metaphase and Anaphase","T
oll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Nuclear Envelope (NE) Reass
embly","MAP kinase activation","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Tripelennamine hydrochloride",154-69-8,154698,"Tripelennamine Hcl",Ahistamin,Piristin,Pyrinamine,Stanzamine,"Tripelennamine (hydrochloride)","Pyribenzamine hydrochloride","AntiAllergicum Medivet","D
ehistin monohydrochloride",Dehis,T1269,SAM001247047,Prestw-1199,CPD000058623}

> <pdid>
PD009718

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9066,43833334,657216}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7105   -0.7713    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17988

> <plate>
PLATE 005

> <well>
I12

> <supplier_cmpd_name>
Ethynyl estradiol

> <ctcr_id>
908

> <supplier_cmpd_id>
T1424

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{AR,ESR1,CYP2B6,ESR2,HTR4,SULT1A1,AOX1,CYP3A4,SHBG,PGR,ALOX15,CYP2B1,SLC6A3,ADORA3,SLC6A2,NR1I3,ADORA2A,OPRK1,UGT1A1,NR3C1,SLC6A4,ABCB11,OPRM1,SLC47A1,SLC22A2,SLC47A2,NR1I2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Electrochemical
 transporter","Primary active transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","SLC superfamily of so
lute carriers","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 gro
up A","Cytochrome P450 family 2B","Monoamine receptor","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subf
amily 1 group I","Short peptide receptor (family A GPCR)","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Nuclear
 hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 3 group A member 2","Serotonin recepto
r","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 2B1","Adenosine receptor","Nuclear hormone receptor subfamily 1 group I member 3","Opioid receptor","N
uclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UG
T)","ATP-binding cassette transporter family","Steroid hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","CYP3 family",Lipoxygenases,"SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","1I. Vitamin D receptor-like receptors","Opioid receptors","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic
 cation and anion transporters","3C. 3-Ketosteroid receptors","3A. Estrogen receptors","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Biological oxid
ations","Intracellular signaling by second messengers","Infectious disease","Metabolism of vitamins and cofactors","Metabolism of lipids","Disorders of transmembrane transporters","Signaling by GPCR",
"Diseases of metabolism","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Post-translational protein modification","Generic Transcription Pathway","Phase I - Functionali
zation of compounds","PIP3 activates AKT signaling","Leishmania infection","Phase II - Conjugation of compounds","Metabolism of water-soluble vitamins and cofactors","Biosynthesis of specialized prore
solving mediators (SPMs)","SLC transporter disorders","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Neurotransmitter clearance","Metabolism of steroids","GPCR downstream
 signalling","Transport of bile salts and organic acids","metal ions and amine compounds",SUMOylation,"Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Cytochrome P450 - arr
anged by substrate type","Negative regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Cytosolic sulfonation of small molecules","Vitamins B6 activation to pyridoxal phospha
te","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Defective UGT1A1 causes hyperbilirubinemia","FOXO-mediated transcription","Serotonin c
learance from the synaptic cleft","Bile acid and bile salt metabolism","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","RUNX2 re
gulates bone development","RUNX1 regulates estrogen receptor mediated transcription",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","FOXO-mediated transcription of oxida
tive stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast
 differentiation","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Adenosine 
P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","G-protein activation"}

> <broad_targets>
{ESR1,ESR2,NR1I2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{"ethinyl estradiol",Ethynylestradiol,ETHINYLESTRADIOL,57-63-6,"Ethynyl estradiol",Ethinyloestradiol,Ginestrene,Estinyl,17-Ethinylestradiol,17alpha-Ethynylestradiol,"Progynon C",Ethinoral,Eticyclin,Et
icyclol,Etinestrol,Etinestryl,Etinoestryl,Etistradiol,Follicoral,Novestrol,Orestralyn,Spanestrin,Amenoron,Dyloform,Ertonyl,Estigyn,Estoral,Estorals,Ethidol,Inestra,Linoral,Lynoral,Menolyn,Oradiol,Prim
ogyn,Esteed,Neo-Estrone,"Primogyn C","Primogyn M",Nogest-S,Eston-E,Feminone,Palonyl,Perovex,17-Ethynylestradiol,"Diogyn E",Chee-O-Genf,Chee-O-Gen,"17-Ethinyl-3,17-estradiol",Ethynyloestradiol,"17-Ethi
nyl-3,17-oestradiol",17alpha-Ethinylestradiol,17-Ethynyloestradiol,"Estoral (Orion)","17alpha-Ethinyl estradiol",Etivex,Diognat-E,Diogyn-E,Ethinylestriol,Eticylol,Kolpolyn,Orestrayln,Ylestrol,Anovlar,
"Progynon M","Estradiol, 17-ethynyl-",17a-Ethynylestradiol,NSC-10973,"Ethinyl Estradiol (USP)",ethynyl-estradiol,17.alpha.-Ethinylestradiol,17.alpha.-Ethynylestradiol,17.alpha.-Ethynyloestradiol,Micro
follin,17a-Ethinylestradiol,UNII-423D2T571U,"17 alpha-ethinyestradiol","Ethinyl estradiol (USP)",MFCD00003690,Diprol,EE,CHEMBL691,"17-alpha-ethynyl estradiol",17.alpha.-Ethinyl-17.beta.-estradiol,Ethi
nyl-oestranol,17.alpha.-Ethynyl-17.beta.-oestradiol,Norinyl,MLS000028479,Aethinyloestradiolum,CHEBI:4903,EE2,EO,Estopherol,Prosexol,"Ethinyl E2",17.alpha.-Ethynylestradiol-l7.beta.,423D2T571U,17.alpha
.-Ethynyloestradiol-17.beta.,"Estoral (VAN)","(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol","Aethinyoestradiol (German)",NCGC00091533-04,Etinilestradiol,Certostat,"Ethinylestradiol, 98",SMR0000
58319,Etinilestradiolo,DSSTox_CID_576,Aethinyoestradiol,Ethinylestradiolum,"Etinilestradiol (INN-Spanish)","EE(sub 2)","Ethinylestradiolum (INN-Latin)","Etinilestradiolo (DCIT)",17alpha-Ethynyloestrad
iol,DSSTox_RID_75668,17-alpha-Ethynylestradiol,DSSTox_GSID_20576,"17alpha-Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol","17-Ethynyl-3,17-dihydroxy
-1,3,5-oestratriene","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17a)-",17alpha-Ethinylestradiol-17beta,"Ethinylestradiol (INN:BAN:JAN)",ethinyl-estradiol,17-alpha-Ethynylestradiol-17-beta,CAS-57
-63-6,17-alpha-Ethinyl-17-beta-estradiol,17-alpha-Ethynyl-17-beta-oestradiol,"component of Oracon","component of Ortrel","CCRIS 286","Estinyl (TN)","component of Demulen","HSDB 3587","EINECS 200-342-2
",OVULEN-21,OVULEN-28,"Estra-1,5(10)-triene-3,17.beta.-diol, 17-ethynyl-","BRN 2419975","Ethinyloestradiol (Steroidal oestrogens)",Ylestol,"19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yne-3,17-diol",AI3-
52941,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-",17alpha-Ethinyl-17beta-estradiol,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-","component of Ovral",3WF,"Levlen (Salt/
Mix)","Oracon (Salt/Mix)","Ortrel (Salt/Mix)","17-alpha-Ethynyl-1,3,5-oestratriene-3,17-beta-diol","Anovlar (Salt/Mix)","Desogen (Salt/Mix)",17a-Ethynyloestradiol,"Estoral ((Orion))","17alpha-ethinyle
stra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyloestra-1,3,5(10)-triene-3,17beta-diol","Nordette (Salt/Mix)","Secrovin (Salt/Mix)","17-alpha-Ethinylestra-1,3,5(10)-triene-3,17-beta-diol","17-alph
a-Ethynyl-1,3,5(10)-estratriene-3,17-beta-diol","Seasonale (Salt/Mix)","Triphasil (Salt/Mix)","17-alpha-Ethinyloestra-1,3,5(10)-triene-3,17-beta-diol","17-alpha-Ethynyl-1,3,5(10)-oestratriene-3,17-bet
a-diol","17alpha-Ethinyl-3,17-dihydroxy-delta(sup1,3,5)-estratriene","17alpha-ethinyl-3,17-dihydroxy-delta(sup1,3,5)oestratriene","3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-estratriene","3,17beta-D
ihydroxy-17alpha-ethynyl-1,3,5(10)-oestratriene","Estopherol (Salt/Mix)","Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl-","Seasonique (Salt/Mix)","17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3
,5)-estratriene","17-Ethynylestradiol ram","19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol","3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene","3,17-beta-Dihydroxy-17-alpha-ethynyl-1
,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl-","Ortho Evra (Salt/Mix)","Tri-Levlen (Salt/Mix)","(17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol","17alpha-et
hinyl-delta(sup1,3,5(10))oestratriene-3,17-beta -diol","17alpha-Ethynyloestradiol-17beta; 17beta-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-triene-20-yne-3,17-diol",Opera_ID_1808,17a-Et
hynylestradiol-l7b,"17-alpha-Ethinyl-delta(sup 1,3,5(10))oestratriene-3,17-beta-diol","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Ortho-Cyclen (Salt/Mix)",17a-Ethynyloestradiol-17b,SCHEMBL4071,17
a-Ethinyl-17b-estradiol,17a-Ethynyl-17b-oestradiol,MLS000758274,MLS001424011,BIDD:ER0162,"Ethinylestradiol (JP17/INN)",GTPL7071,SGCUT00127,DTXSID5020576,"17alpha-Ethynylestradiol solution",HMS2051I19,
HMS2235J09,HMS3715J09,"17alpha-Ethynylestradiol, >=98","17.beta.-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol",HY-B0216,NSC10973,to_000048,ZINC3812897,Tox21_111147,
Tox21_201291,Tox21_300413,BDBM50187243,LMST02010036,s1625,SBB066068,17|A-Ethynylestradiol;Ethynylestradiol,AKOS015894925,Tox21_111147_1,AC-2169,CCG-100819,DB00977,KS-5257,MCULE-5991854877,NC00069,"17.
alpha.-ethinyl-3,3,5)oestratriene","17.alpha.-Ethinyl-3,3,5)-estratriene",NCGC00091533-01,NCGC00091533-05,NCGC00091533-07,NCGC00091533-08,NCGC00091533-09,NCGC00091533-10,NCGC00254514-01,NCGC00258843-0
1,NCI60_000234,ST081364,392-EP2270017A1,392-EP2272846A1,392-EP2275422A1,392-EP2277622A1,392-EP2281816A1,392-EP2308866A1,392-EP2372017A1,392-EP2374791A1,"17-Ethynyl-3-17-dihydroxy-1,5-oestratriene","17
alpha-Ethynylestradiol, >=98.0 (HPLC)",C07534,D00554,"17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene",AB00441335-11,AB00441335_12,"WLN: L E5 B666TTT&J E1 FQ F1UU1 OQ",003E690,Q415563,SR-01000721903,"17-
Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17a-Ethinylestradiol 100 microg/mL in Acetonitrile",Q-201076,SR-01000721903-3,"17-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-est
ratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-oestratriene-3,17.beta.-diol","17alpha-Ethinyl-1,3,5(10)-estratriene-3,17-diol",BRD-K48195008-001-19-9,"17-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-di
ol","17.alpha.-Ethinyl-1,3,5(10)-estratriene-3,17-diol","17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol",Z1541638513,"17.alpha.-ethinylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinyloest
ra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinylestra-1,3,5(10)-triene-3,17.beta.-
diol","17.alpha.-ethinyloestra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-estratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-oestratriene-3,17.beta.-diol","17.alpha.-Ethynyl
estra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol","17alpha-Ethynylestradiol, VETRANAL(TM), analytical standard","19-Nor-1,3,5(10),17alpha-pregnatrien-2
0-yne-3,17-diol","19-nor-17.alpha.-Pregna-1,5(10)-trien-2-yne-3,17-diol","Estra-1,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-","17.alpha.-Ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)-estratriene","17
.alpha.-ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)oestratriene","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yn-3,17-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol","19-Norpregna-1,5(10)
-trien-20-yne-3,17-diol, (17.alpha.)-","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-estratriene","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17.beta.
-diol, 17.alpha.-ethynyl-","Ethinylestradiol, European Pharmacopoeia (EP) Reference Standard","17.alpha.-ethinyl-.delta.(sup1,3,5(10))oestratriene-3,17-.beta. -diol","17.alpha.-ethinyl-.delta.(sup1,5(
10))oestratriene-3,17-.beta.-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17.beta.-diol","Ethinyl estradiol, United States Pharmacopeia (USP) Reference Standard","(9beta,13alpha,14beta,17al
pha)-17-ethynylestra-1(10),2,4-triene-3,17-diol",1050678-65-3,SAM001247008,Prestw-1405,CPD000058319,Ethinylestradiol}

> <pdid>
PD002336

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5991}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  5  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17989

> <plate>
PLATE 005

> <well>
I13

> <supplier_cmpd_name>
Sodium butanoate

> <ctcr_id>
11566

> <supplier_cmpd_id>
T1393

> <smiles>
[Na+].CCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SODIUM BUTYRATE",156-54-7,156547,"Sodium butanoate","Butyric acid sodium salt","Butanoic acid, sodium salt","Butyrate sodium","Butyric acid, sodium salt","Sodium n-butyrate","Sodium nbutyrate","Sodi
um propanecarboxylate","Butanoic acid sodium salt",sodium;butan,T1393}

> <pdid>
PD012187

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5222465}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17990

> <plate>
PLATE 005

> <well>
I14

> <supplier_cmpd_name>
Progesterone

> <ctcr_id>
6536

> <supplier_cmpd_id>
T0478

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{RORC,PGR,CATSPER1,NR3C1,SRD5A1,SRD5A2,SOAT1,FABP1,FABP2,CATSPER4,AR,TSHR,HIF1A,SIGMAR1,FTL,ALDH1A1,CYP3A4,CYP2C9,NR3C2,CATSPER3,LMNA,THPO,CATSPER2,TRPC5,ABCB1,MAPT,MAPK1,CHRM1,NPSR1,PMP22,KMT2A,MEN1,
KDM4E,ERG2,SHBG,SERPINA6,ESR1,ESR2,ABCB11,SLC22A2,SLC22A3,P2RX3,GPBAR1,SLC22A1,CYP17A1,OPRK1,ORM1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Other nuclear protein",Transporter,"Other cytosolic protein","Epigenetic regulato
r","Secreted protein","Nuclear receptor","Voltage-gated ion channel",Oxidoreductase,Transferase,"Fatty acid binding protein family","Family A G protein-coupled receptor","Cytochrome P450","Primary act
ive transporter",Kinase,Reader,Eraser,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","CatSper and Two-
Pore channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Transient receptor potential channel","ATP-binding cassette","Protein Kinase","Small molecule r
eceptor (family A GPCR)",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","P2X receptor","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1 group F","Nuclear hormon
e receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","ABCB subfamily","CMGC protein kinase group","Monoamine receptor","Short peptide recepto
r (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Lipid-like ligand receptor (family A GPCR)","Cyto
chrome P450 family 17A","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C member 2","CMGC protein kinase MAPK family","Acetylcholine rec
eptor","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 1","Steroid-like ligand receptor","Cytochrome P450 17A1","Opioid receptor","Nuclear hormone receptor subfamily 3 gro
up A member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","Fatty acid-binding proteins","G protein-coupled receptors","Sigma recep
tors","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Ligand-gated ion channels","1F. Retinoic ac
id-related orphans","CatSper and Two-Pore channels","Steroid hormone receptors","Glycoprotein hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","Transient Receptor Potential cha
nnels","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","1.14.11.- Histone demethylases","SLC22 family of organic catio
n and anion transporters","P2X receptors","Bile acid receptor",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Opioid receptors","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kin
ases)","Organic cation transporters (OCT)","3A. Estrogen receptors","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Reproduction,"Metabolism of proteins","Transport of small molecules",Metabolism,Disease,"Cellular responses to external stimuli","Vesicle-mediated transport","Cell C
ycle",Hemostasis,"Developmental Biology","Neuronal System","Immune System","Signal Transduction","RNA Polymerase II Transcription",Fertilization,"Post-translational protein modification","Plasma lipop
rotein assembly",remodeling,"and clearance","Metabolism of lipids","Infectious disease","Cellular responses to stress","Membrane Trafficking","Biological oxidations",Mitotic,"Platelet activation","sig
naling and aggregation","Nervous system development","Abacavir transport and metabolism","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","SLC-mediated transmembrane 
transport","Platelet homeostasis","Intracellular signaling by second messengers","Generic Transcription Pathway","Sperm Motility And Taxes",SUMOylation,"Plasma lipoprotein clearance","Regulation of li
pid metabolism by PPARalpha","Triglyceride metabolism","Leishmania infection","Cellular response to hypoxia","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of
 compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Platelet Aggregation (Plug Formation)","Axon guidance","Abacavir transmembrane transport","Neurotransmitter receptors
 and postsynaptic signal transmission","Toll-like Receptor Cascades","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Transport of bile 
salts and organic acids","metal ions and amine compounds","Platelet calcium homeostasis","Response to elevated platelet cytosolic Ca2+","PIP3 activates AKT signaling","Transcriptional regulation by RU
NX3","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","LDL clearance","PPARA activates gene expression","Triglyceride catabolism","Transcriptional regulation by RUNX2","Leishm
ania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Golgi Associated Vesicle Biogenesis","Ethanol oxidation
","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Netrin-1 signaling","Activation of NMDA receptors and postsynaptic events","Toll L
ike Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Elevation of cy
tosolic Ca2+ levels","Transcriptional regulation by RUNX1","Transcriptional Regulation by MECP2","Platelet degranulation","Negative regulation of the PI3K/AKT network","RUNX3 Regulates Immune Response
 and Cell Migration","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Role of second messengers in netrin-1 signaling","Post NMDA receptor activation events","MyD88
 cascade initiated on plasma membrane","Amine ligand-binding receptors","Glucocorticoid biosynthesis","Synthesis of bile acids and bile salts","Organic cation transport","RUNX1 regulates estrogen rece
ptor mediated transcription","Androgen biosynthesis","MECP2 regulates neuronal receptors and channels",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast differentiation","AD
ORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase a
ctivation","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,CYP17A1,ESR1,NR3C2,OPRK1,PGR,TRPC5}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{progesterone,57-83-0,57830,"Pregn-4-ene-3,20-dione","Pregn4ene3,20dione",Agolutin,Luteohormone,Crinone,"4-Pregnene-3,20-dione","4Pregnene3,20dione","Corpus luteum hormone",Syngesterone,Utrogestan,Lut
eol,Glanducorpin,Pregnenedione,Progesterol,Syngestrets,Corlutin,Cyclogest,Gesterol,Gestone,SAM001247039,Prestw-477,CPD000058345,Progesterone}

> <pdid>
PD001781

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5994}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    6.6745   -6.6103    0.0000 C   0  0
    7.6412   -5.4633    0.0000 C   0  0
    9.1179   -5.7270    0.0000 C   0  0
   10.0845   -4.5800    0.0000 N   0  0
    9.5745   -3.1693    0.0000 C   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Cl  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.1312   -4.0527    0.0000 C   0  0
   13.8845    1.3531    0.0000 O   0  0
   13.8845   -0.1469    0.0000 C   0  0
   12.5852   -0.8965    0.0000 O   0  0
   15.1845   -0.8969    0.0000 C   0  0
   16.4845   -0.1469    0.0000 C   0  0
   17.7845   -0.8969    0.0000 C   0  0
   17.7845   -2.3969    0.0000 O   0  0
   19.0838   -0.1473    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 14  1  0
 29 24  1  0
  6 30  2  0
 30  2  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17991

> <plate>
PLATE 005

> <well>
I15

> <supplier_cmpd_name>
Rupatadine Fumarate

> <ctcr_id>
7268

> <supplier_cmpd_id>
T6242

> <smiles>
Cc1cncc(CN2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cccnc35)c1.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UR-12592 fumarate","UR12592 fumarate",Rupafin,"Rupatadin Fumarate","Rupatadine fumarate",182349-12-8,182349128,"Rupatadine (Fumarate)",UNII-XJ6OT32M93,UNIIXJ6OT32M93,Alergoliber,XJ6OT32M93,"182349-1
2-8 (fumarate)","182349128 (fumarate)",Rupax,MFCD00926499,Rupatall,Tamalis,Wystamm,Ralif,"Rinialer (T",S3052,"Rupatadine Fumarate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6449107}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
  2 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17992

> <plate>
PLATE 005

> <well>
I16

> <supplier_cmpd_name>
Liquiritigenin

> <ctcr_id>
12273

> <supplier_cmpd_id>
T3325

> <smiles>
C1[C@H](Oc2c(C1=O)ccc(c2)O)c1ccc(cc1)O

> <pd_targets>
{PSMB5,NA,XDH,CYP19A1,TRPM3,ESR2}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily",Hydrolase,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19
A","Cytochrome P450 19A1","Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome","1.-.-.- Oxidoreductases","Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Ion channels",Receptors,
"Voltage-gated ion channels","Nuclear hormone receptors","Transient Receptor Potential channels","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A",Metabolism,"Metabolism of nucleotides","Biological oxidations","Nucleobase catabolism","Phase I - Functionalization of compounds","Purine catabolism","Cytochrome P450 - arranged by substrate type"
,"Endogenous sterols","Transport of small molecules","Signal Transduction","Ion channel transport","Intracellular signaling by second messengers","Stimuli-sensing channels","PIP3 activates AKT signali
ng","TRP channels","Negative regulation of the PI3K/AKT network",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{CYP19A1,XDH}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Liquiritigenin,578-86-9,578869,(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)chroman4one,"4',7-Dihydroxyflavanone","4',7Dihydroxyflavanone",(2S)-liquiritigenin,(2S)liquir
itigenin,5-DEOXYFLAVANONE,5DEOXYFLAVANONE,LIQUIRTIGENIN,UNII-T194LKP9W6,UNIIT194LKP9W6,7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one,7hydroxy2(4hydroxyphenyl)chroman4one,CHEMBL252642,T194LKP9W6,CHEBI:2
,T3325}

> <pdid>
PD006779

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{114829}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   23.0529    0.0861    0.0000 O   0  0
   21.7526   -0.6617    0.0000 C   0  0
   21.7505   -2.1625    0.0000 C   0  0
   22.4962   -3.3728    0.0000 C   0  0
   20.9962   -3.3675    0.0000 C   0  0
   20.4544    0.0914    0.0000 C   0  0
   20.4544    1.5914    0.0000 C   0  0
   19.1553    2.3414    0.0000 C   0  0
   17.8563    1.5914    0.0000 C   0  0
   16.5550    2.3391    0.0000 O   0  0
   15.2563    1.5869    0.0000 C   0  0
   13.9550    2.3346    0.0000 C   0  0
   12.6563    1.5823    0.0000 C   0  0
   11.3550    2.3301    0.0000 C   0  0
   10.0037    1.7090    0.0000 C   0  0
    9.0000    2.8237    0.0000 N   0  0
    9.7499    4.1228    0.0000 C   0  0
   11.2172    3.8109    0.0000 N   0  0
   17.8563    0.0914    0.0000 C   0  0
   19.1553   -0.6586    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17993

> <plate>
PLATE 005

> <well>
I17

> <supplier_cmpd_name>
Ciproxifan

> <ctcr_id>
474

> <supplier_cmpd_id>
T6164

> <smiles>
OC(=O)C=CC(=O)O.O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FUB 359 maleate",HMS3651J13,BCP04664,AKOS026750305,AKOS030228320,FT-0697872,FT0697872,S2813,Ciproxifan}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53399088}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
   23.0529    0.0861    0.0000 O   0  0
   21.7526   -0.6617    0.0000 C   0  0
   21.7505   -2.1625    0.0000 C   0  0
   22.4962   -3.3728    0.0000 C   0  0
   20.9962   -3.3675    0.0000 C   0  0
   20.4544    0.0914    0.0000 C   0  0
   20.4544    1.5914    0.0000 C   0  0
   19.1553    2.3414    0.0000 C   0  0
   17.8563    1.5914    0.0000 C   0  0
   16.5550    2.3391    0.0000 O   0  0
   15.2563    1.5869    0.0000 C   0  0
   13.9550    2.3346    0.0000 C   0  0
   12.6563    1.5823    0.0000 C   0  0
   11.3550    2.3301    0.0000 C   0  0
   10.0037    1.7090    0.0000 C   0  0
    9.0000    2.8237    0.0000 N   0  0
    9.7499    4.1228    0.0000 C   0  0
   11.2172    3.8109    0.0000 N   0  0
   17.8563    0.0914    0.0000 C   0  0
   19.1553   -0.6586    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17995

> <plate>
PLATE 005

> <well>
I19

> <supplier_cmpd_name>
Ciproxifan maleate

> <ctcr_id>
7250

> <supplier_cmpd_id>
T2004

> <smiles>
OC(=O)\C=C/C(O)=O.O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ciproxifan maleate",184025-19-2,184025192,"184025 19 2","Ciproxifan (maleate)","FUB 359 maleate salt","(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone maleate","(4(3(1Himidazol5yl)prop
oxy)phenyl)(cyclopropyl)methanone maleate",(,S2813,Ciproxifan}

> <pdid>

> <targets>
{Histamine Receptor}

> <classes>
{Neuronal Signaling,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{16219152}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17996

> <plate>
PLATE 005

> <well>
I20

> <supplier_cmpd_name>
Megestrol acetate

> <ctcr_id>
5247

> <supplier_cmpd_id>
T1284

> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <pd_targets>
{POLB,AR,HIF1A,NPSR1,PGR,LMNA,NR3C1,ABCB11,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Transporter,Protease,"Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Cytochrome P450",
"Cysteine protease","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 2","Cysteine protease CA clan","Nuclear hormone receptor su
bfamily 3 group C","Short peptide receptor (family A GPCR)","ABCB subfamily","Cytochrome P450 family 2C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 4","Neurope
ptide receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette transporter family","Cytochrome P450","Steroid hormone receptors","Neuropeptide S recept
or","ABCB subfamily","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Cell Cycle",Metabolism,"Metabolism of proteins","Base Excision Repair","RNA Polymerase II Transcriptio
n","Cellular responses to stress","Infectious disease",Mitotic,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","Resolution of Abasic Sites (AP sites)","Generic
 Transcription Pathway","Cellular response to hypoxia","Leishmania infection","M Phase","Metabolism of steroids","Phase I - Functionalization of compounds",SUMOylation,"Resolution of AP sites via the 
multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","PCNA-D
ependent Long Patch Base Excision Repair","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","FOXO-mediated transcription of oxi
dative stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts",Xenobiotics,"SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation","ADORA2B mediat
ed anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{NR3C1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"MEGESTROL ACETATE",595-33-5,595335,Megace,"Megace ES",Magestin,Niagestin,"Megestryl acetate",Megeron,Megestat,Ovaban,Ovarid,Maygace,Pallace,"BDH 1298","SC 10363",Megestrol-17-acetate,Megestrol17acet
ate,NSC-71423,NSC71423,Volidan,SC10363,UNII-TJ2M0FR8ES,UNIITJ2M0FR8ES,17alpha-Hydroxy-6-methylpregn,17alphaHydroxy6methylpregn,T1284,71423,S1304,SAM001246722,Prestw-956,"NSC 71423","Megestrol acetate"
,"Megestrol Acetate",CPD000058691}

> <pdid>
PD001872

> <targets>
{"Androgen Receptor"}

> <classes>
{"synthetic progestin","Endocrinology & Hormones"}

> <pubchem_cids>
{11683}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 N   0  0
   11.5868   -3.3835    0.0000 O   0  0
   11.5872   -1.8835    0.0000 S   0  0
   12.8867   -1.1343    0.0000 O   0  0
   12.8859   -2.6341    0.0000 O   0  0
   10.2875   -1.1331    0.0000 C   0  0
   10.2875    0.3669    0.0000 C   0  0
    8.9884    1.1169    0.0000 C   0  0
    7.6894    0.3669    0.0000 C   0  0
    7.6894   -1.1331    0.0000 C   0  0
    8.9884   -1.8831    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 14 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17997

> <plate>
PLATE 005

> <well>
I21

> <supplier_cmpd_name>
Bepotastine Besilate

> <ctcr_id>
4888

> <supplier_cmpd_id>
T6405

> <smiles>
OC(=O)CCCN1CCC(CC1)OC(c2ccc(Cl)cc2)c3ccccn3.OS(=O)(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1415692-17-9,1415692179,BepotastineBesilate,HMS3651P14,BCP25978,CS-M3588,CSM3588,AK322015,LS-15188,LS15188,FT-0655883,FT0655883,FT-0701238,FT0701238,A813441,T6405,S3037,"Bepotastine Besilate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53394973}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  1
 18 19  2  3
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17998

> <plate>
PLATE 005

> <well>
I22

> <supplier_cmpd_name>
Gestodene

> <ctcr_id>
7133

> <supplier_cmpd_id>
T1490

> <smiles>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C

> <pd_targets>
{PGR,LMNA,FFP}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor su
bfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle","Post-translational protein modification",Mitotic,SUMOylation,"M Phase","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","SUMOylation
 of intracellular receptors","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"contraceptive agent"}

> <synonyms>
{GESTODENE,60282-87-3,60282873,Gestoden,"Gestodenum (INN-Latin)","Gestodenum (INNLatin)","Gestodeno (INN-Spanish)","Gestodeno (INNSpanish)","SH B 331",UNII-1664P6E6MI,UNII1664P6E6MI,1664P6E6MI,SH-B-33
1,SHB331,Gestinol,"18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17a)-","18,19Dinorpregna4,15dien20yn3one, 13ethyl17hydroxy, (17a)",DSSTox_CID_26478,DSSToxCID26478,DSSTox-CID-26478,"
DSSTox CID 26478",DSSTox_RID_81649,DSSToxRID81649,DSSTox-RID-81649,"DSSTox RID 81649",DS,T1490,S1376,Gestodene}

> <pdid>
PD000497

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{3033968}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0059   -1.5004    0.0000 C   0  0
    1.2903   -0.7456    0.0000 N   0  0
    2.4080   -1.7447    0.0000 C   0  0
    3.8992   -1.5823    0.0000 C   0  0
    4.7854   -2.7925    0.0000 C   0  0
    4.1805   -4.1651    0.0000 C   0  0
    2.6893   -4.3275    0.0000 C   0  0
    1.8030   -3.1173    0.0000 C   0  0
   -1.3792   -0.8952    0.0000 C   0  0
   -1.5574    0.5823    0.0000 C   0  0
   -0.4658    1.6111    0.0000 O   0  0
   -3.0334    0.8495    0.0000 N   0  0
   -3.7430   -0.4711    0.0000 C   0  0
   -5.2001   -0.8273    0.0000 C   0  0
   -5.6202   -2.2673    0.0000 C   0  0
   -4.5831   -3.3511    0.0000 C   0  0
   -3.1261   -2.9949    0.0000 C   0  0
   -2.7060   -1.5549    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
17999

> <plate>
PLATE 005

> <well>
J3

> <supplier_cmpd_name>
Indirubin-3'-monoxime

> <ctcr_id>
7713

> <supplier_cmpd_id>
T5200

> <smiles>
O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34

> <pd_targets>
{IGF1R,GSK3B,STK17B,CDK5,CDK1,CDK2,AHR,RAC1,CDC42,RAB2A,RAB7A}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Hydrolase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Tyrosine protein kinase InsR family","CMGC protein k
inase GSK family","CAMK protein kinase DAPK family","CMGC protein kinase CDK family","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Aryl hydrocarbon receptor","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/ca
lmodulin-dependent protein kinases","TK: Tyrosine kinase","Glycogen synthase kinase (GSK) family","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kina
ses (RTKs)","GSK subfamily","CDK5 subfamily","CDK1 subfamily","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Developmental Biology","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transc
ription",Mitotic,"Biological oxidations","Nervous system development","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","SARS-CoV Infections","Generic Transcription Pathway","Regulat
ion of mitotic cell cycle","Phase I - Functionalization of compounds","Axon guidance","Leishmania infection","M Phase","Infection with Mycobacterium tuberculosis","IGF1R signaling cascade","SARS-CoV-1
 Infection","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","Parasite infection","Mito
tic Prophase","Response of Mtb to phagocytosis","IRS-related events triggered by IGF1R","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","Activation of APC/C and APC/C:C
dc20 mediated degradation of mitotic proteins","Endogenous sterols","Sema4D in semaphorin signaling","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stack Reorganization","Suppression of pha
gosomal maturation","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression a
nd Degradation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CDK1,CDK2,CDK5,CDK5R1,GSK3B}

> <broad_moa>
{"CDK inhibitor","glycogen synthase kinase inhibitor"}

> <synonyms>
{NDIRUBIN3'MONOXIM,INDIRUBIN-3'-MONOXIME,INDIRUBIN3'MONOXIME,indirubin-3'-oxime,indirubin3'oxime,160807-49-8,160807498,Indirubin-3-monoxime,Indirubin3monoxime,indirubin-3-oxime,indirubin3oxime,Indirub
in-3monoxime,3-(3-(Hydroxyamino)-1H-indol-2-yl)indol-2-one,3(3(Hydroxyamino)1Hindol2yl)indol2one,CHEBI:43645,"Indirubin 3'-monoxime","Indirubin 3'monoxime",indirubin-3'-monooxime,indirubin3'monooxime,
(Z)-1H,(Z)1H,1'H-(2,1'H(2,3,"EMD 402085",CC-207,402085,Indirubin-3'-monooxime}

> <pdid>
PD002811

> <targets>
{GSK-3beta}

> <classes>
{}

> <pubchem_cids>
{3707}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -2.5627    0.0004    0.0000 O   0  0
   -3.8792    2.2803    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11  4  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18000

> <plate>
PLATE 005

> <well>
J4

> <supplier_cmpd_name>
Meticrane

> <ctcr_id>
1448

> <supplier_cmpd_id>
T0275

> <smiles>
Cc1cc2CCC[S](=O)(=O)c2cc1[S](N)(=O)=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{diuretic}

> <synonyms>
{RESTW1,meticrane,1084-65-7,1084657,"6-Methylthiochroman-7-sulfonamide 1,1-dioxide","6Methylthiochroman7sulfonamide 1,1dioxide",UNII-I7EKN1924Q,UNIII7EKN1924Q,"SD 17102",Arresten,I7EKN1924Q,Fontiliz,N
CGC00016561-01,NCGC0001656101,"6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide","6methyl1,1dioxo3,4dihydro2Hthiochromene7sulfonamide",CAS-1084-65-7,CAS1084657,2H-1-Benzothiopyran-7-sulfo,
2H1Benzothiopyran7sulfo,T0275,Prestw-11,Meticrane}

> <pdid>
PD000205

> <targets>
{Chloride Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4165}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18001

> <plate>
PLATE 005

> <well>
J5

> <supplier_cmpd_name>
Wogonin

> <ctcr_id>
11420

> <supplier_cmpd_id>
T2933

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PTGS2,CCNT1,CDK9,KDM1A,CCNA2,CDK2,NOS2,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,Kinase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CMGC protein kinase group","Lysine-specifi
c demethylase","CMGC protein kinase CDK family","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","L-Arginine turnover",Cyclooxygenase,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Nitric oxide synthases","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Infectious disease"
,"Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Infection with Mycobacterium tuberculosis","Biosynthesis of DPA-derived SPM
s","PTEN Regulation","Transcriptional Regulation by TP53","Response of Mtb to phagocytosis","Biosynthesis of DPAn-3 SPMs","Regulation of PTEN gene transcription","Regulation of TP53 Activity","Suppres
sion of phagosomal maturation","Regulation of TP53 Expression and Degradation","Inhibition of nitric oxide production","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD00017736,Wogonin,632-85-9,632859,"5,7-Dihydroxy-8-methoxyflavone","5,7Dihydroxy8methoxyflavone",Vogonin,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy
8methoxy2phenyl","Norwogonin 8-methyl ether","Norwogonin 8methyl ether",UNII-POK93PO28W,UNIIPOK93PO28W,"5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one","5,7dihydroxy8methoxy2phenyl4Hchromen4one",5,
7-dihydroxy-8-meth,7dihydroxy8meth,T2933}

> <pdid>
PD011960

> <targets>
{CDK}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{5281703}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 59  0  0  0  0            999 V2000
    9.0755  -14.2726    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   25.8534  -14.2726    0.0000 C   0  0
   25.8556  -12.7726    0.0000 C   0  0
   24.5573  -12.0195    0.0000 C   0  0
   24.5595  -10.5187    0.0000 C   0  0
   23.2613   -9.7656    0.0000 C   0  0
   23.2634   -8.2648    0.0000 C   0  0
   21.9652   -7.5117    0.0000 C   0  0
   21.9673   -6.0109    0.0000 N   0  0
   23.2669   -5.2601    0.0000 C   0  0
   23.2673   -3.7601    0.0000 C   0  0
   20.6691   -5.2578    0.0000 C   0  0
   20.6713   -3.7570    0.0000 C   0  0
   19.3731   -3.0039    0.0000 C   0  0
   19.3752   -1.5031    0.0000 C   0  0
   20.6755   -0.7553    0.0000 O   0  0
   18.0770   -0.7500    0.0000 C   0  0
   18.0770    0.7500    0.0000 C   0  0
   16.7779    1.5000    0.0000 C   0  0
   15.4789    0.7500    0.0000 C   0  0
   14.1776    1.4977    0.0000 N   0  0
   12.8789    0.7455    0.0000 S   0  0
   12.8815   -0.7545    0.0000 C   0  0
   11.5783    1.4928    0.0000 O   0  0
   11.5813   -0.0070    0.0000 O   0  0
   15.4789   -0.7500    0.0000 C   0  0
   16.7779   -1.5000    0.0000 C   0  0
   29.6555   -4.5117    0.0000 O   0  0
   29.6555   -6.0117    0.0000 C   0  0
   28.3563   -6.7613    0.0000 O   0  0
   30.9555   -6.7617    0.0000 C   0  0
   32.2555   -6.0117    0.0000 C   0  0
   33.5555   -6.7617    0.0000 C   0  0
   33.5555   -8.2617    0.0000 O   0  0
   34.8548   -6.0121    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 19 25  1  0
 25 26  2  0
 26 16  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 47 50  2  0
 45 51  1  0
 51 52  2  0
 52 42  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18002

> <plate>
PLATE 005

> <well>
J6

> <supplier_cmpd_name>
Ibutilide Fumarate

> <ctcr_id>
4332

> <supplier_cmpd_id>
T6541

> <smiles>
CCCCCCCN(CC)CCCC(O)c1ccc(N[S](C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c2ccc(N[S](C)(=O)=O)cc2.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW150,"Ibutilide hemifumarate","IBUTILIDE FUMARATE",122647-32-9,122647329,Corvert,"Ibutilide hemifumarate salt",U-70226E,U70226E,MFCD01715410,"Ibutilide Fumarate (USAN)",NCGC00181771-01,NCGC001817
7101,"U 70226E","HSDB 7926","Corvert (TN)",1807940-66-4,1807940664,"Ibutilide fumarate (USP)",DSS,T6541,Prestw-1508,"Ibutilide Fumarate","Ibutilide fumarate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24820163,5281065}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4401    0.0000 C   0  0
    4.9463   -3.2436    0.0000 O   0  0
    4.4672   -5.8785    0.0000 N   0  0
    3.2312   -6.7270    0.0000 C   0  0
    3.0348   -8.2141    0.0000 C   0  0
    1.6487   -8.7875    0.0000 C   0  0
    1.4524  -10.2746    0.0000 Br  0  0
    0.4591   -7.8739    0.0000 C   0  0
    0.6554   -6.3869    0.0000 C   0  0
    2.0415   -5.8134    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18003

> <plate>
PLATE 005

> <well>
J7

> <supplier_cmpd_name>
6-BIO

> <ctcr_id>
12

> <supplier_cmpd_id>
T1917

> <smiles>
ON=C1C(=C2C(=O)Nc3cc(Br)ccc23)Nc4ccccc14

> <pd_targets>
{AURKB,CDK5,CLK1,ALOX5,GSK3A,GSK3B,DYRK2,DYRK1A,GSK3-BETA,CDK5R1,CDK1,AURKA,EIF2AK2,CCNA2,CDK2,AURKC,CSNK1A1,NR1H4,CCNB1,CCNB2,CCNB3,CCND1,CDK4,CCNH,CDK7,MNAT1,CCNE1,CCNT1,CDK9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Oxidoreductase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Other protein kinase group","CMGC protein kinase group","CK1 protein ki
nase group","Nuclear hormone receptor subfamily 1 group H","Other protein kinase AUR family","CMGC protein kinase CDK family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","CMGC pr
otein kinase DYRK family","Other protein kinase PEK family","CK1 protein kinase CK1 family","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase CDK5 subfamily","CMGC protein k
inase Dyrk2 subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily","Other protein kinase PKR","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Nuclear hormone receptors","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"CK1:
 Casein kinase 1","1H. Liver X receptor-like receptors","Other protein kinases","Cyclin-dependent kinase (CDK) family","CLK family","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(
Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Aurora kinase (Aur) family","CDK5 subfamily","GSK subfamily","Dyrk2 subfamily","Dyrk1 subfamily","CDK1 subfamily","PE
K family","Other PEK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,Disease,Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease","Diseases of signal transduction by growth fact
or receptors and second messengers","M Phase","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","
Regulation of mitotic cell cycle","Influenza Infection","Signaling by WNT in cancer","Metabolism of steroids","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Biosynthesis of DPA
-derived SPMs","SARS-CoV-1 Infection","G0 and Early G1","APC/C-mediated degradation of cell cycle proteins","NS1 Mediated Effects on Host Pathways","Signaling by AMER1 mutants","Bile acid and bile sal
t metabolism","Mitotic Anaphase","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation
 of mitotic proteins","Inhibition of PKR","Truncations of AMER1 destabilize the destruction complex","Synthesis of bile acids and bile salts","Separation of Sister Chromatids","Regulation of TP53 Acti
vity through Phosphorylation","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of bile acid
s and bile salts via 27-hydroxycholesterol","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycli
n A"}

> <broad_targets>
{GSK3A,GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor","lipoxygenase inhibitor"}

> <synonyms>
{CHEMBL243555,667463-62-9,667463629,BIO,6-BROMOINDIRUBIN-3'-OXIME,6BROMOINDIRUBIN3'OXIME,"GSK-3 Inhibitor IX","GSK3 Inhibitor IX",6BIO,6-bromoindirubin-3-oxime,6bromoindirubin3oxime,6-BIO,"(2'Z,3'E)-6
-Bromoindirubin-3'-oxime","(2'Z,3'E)6Bromoindirubin3'oxime","GSK 3 Inhibitor IX","GSK-3 Inhibitor IX (BIO)","GSK3 Inhibitor IX (BIO)","GSK 3B Inhibitor IX",(2Z,3E)-6-Bromoindirubin-3'-,3E)6Bromoindiru
bin3',T1917,"EMD 361550",3194,S7198,361550}

> <pdid>
PD002727

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{448949}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7833   -6.0152    0.0000 F   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 F   0  0
    6.4818   -6.7605    0.0000 F   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6913    4.0797    0.0000 C   0  0
    0.2289    5.5067    0.0000 F   0  0
    2.1583    3.7671    0.0000 F   0  0
    1.6957    5.1938    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18004

> <plate>
PLATE 005

> <well>
J8

> <supplier_cmpd_name>
GS967

> <ctcr_id>
12276

> <supplier_cmpd_id>
T2049

> <smiles>
FC(F)(F)Oc1ccc(cc1)c1cn2c(cc1)nnc2C(F)(F)F

> <pd_targets>
{SCN1A,SCN2A,SCN5A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{GS967,1262618-39-2,1262618392,GS-967,CHEMBL3809595,GS-458967,GS458967,SCHEMBL937066,GTPL9858,EX-A652,EXA652,HMS3886A19,AOB87332,BCP14893,BDBM50173134,MFCD28385879,s5274,AKOS026750327,ZINC114879021,CC
G-267995,CCG267995,CS-3791,CS3791,NCGC00408812-01,NCGC0040881201,AK204881,AS-35319,AS35319,HY-12593,HY12593,GS967(GS-458967),GS967(GS458967),T2049}

> <pdid>
PD012832

> <targets>
{late?INa?,isolated hearts,late?INa?,ventricular myocytes,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{58118983}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.9039    3.7478    0.0000 C   0  0
   -3.9049    5.2478    0.0000 C   0  0
   -2.6064    5.9986    0.0000 C   0  0
   -1.3068    5.2495    0.0000 C   0  0
   -0.0060    5.9981    0.0000 N   0  0
    1.2932    5.2467    0.0000 C   0  0
    1.2915    3.7467    0.0000 O   0  0
    2.5940    5.9953    0.0000 N   0  0
    3.9458    5.3752    0.0000 C   0  0
    4.9487    6.4905    0.0000 C   0  0
    4.1979    7.7891    0.0000 C   0  0
    2.7309    7.4763    0.0000 C   0  0
   -1.3058    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.1283  -10.6088    0.0000 S   0  0
   -4.6648  -12.0354    0.0000 C   0  0
   -3.1648  -12.0354    0.0000 C   0  0
   -2.7012  -10.6088    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 11 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18005

> <plate>
PLATE 005

> <well>
J9

> <supplier_cmpd_name>
BX795

> <ctcr_id>
5248

> <supplier_cmpd_id>
T1830

> <smiles>
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4

> <pd_targets>
{IKBKE,PDPK1,GSK3B,CHEK1,KDR,CDK2,TBK1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,PDK1,CGAS,ULK1,ULK2}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TK protein kinase group","Atypical protein 
kinase group","AGC protein kinase PDK1 subfamily","CMGC protein kinase GSK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other pro
tein kinase IKK family","Atypical protein kinase PDHK subfamily","Other protein kinase ULK family","CAMK protein kinase CHK1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,"Cyclic GMP-AMP synthase","Other protein kinases","PDK1 family","Glycogen synthase kinase (GSK) family","CAMK-like (CAMKL) fam
ily","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family","PDHK family","IKK family","GSK subfamily","CHK1 subfamily","Receptor tyrosine kinases (RTKs)","CDK1 s
ubfamily","Unc-51-like kinase (ULK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"DNA Repair","Signal Transduction",Metabolism,Autophagy,"Innate Immune System","RNA Polymerase II Transcription","Infectious disease","DNA Do
uble-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","The citric acid (TCA) cycle and respiratory electron transport",Macroautophagy,"Toll-like Receptor Cascades","Generic Transcription 
Pathway","SARS-CoV Infections","Homology Directed Repair","Signaling by VEGF","Pyruvate metabolism and Citric Acid (TCA) cycle","Cytosolic sensors of pathogen-associated DNA","Selective autophagy","To
ll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","VEGFA-VEGFR2 Pathway","Pyr
uvate metabolism","STING mediated induction of host immune responses",Mitophagy,"MyD88-independent TLR4 cascade","Regulation of TP53 Activity","SARS-CoV-1 Genome Replication and Transcription","HDR th
rough Homologous Recombination (HRR)","VEGFR2 mediated cell proliferation","Regulation of pyruvate dehydrogenase (PDH) complex","Receptor Mediated Mitophagy","TRIF(TICAM1)-mediated TLR4 signaling","Re
gulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of T
P53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CDK2,CHEK1,GSK3B,KDR,PDK1,PDPK1}

> <broad_moa>
{"IKK inhibitor"}

> <synonyms>
{702675-74-9,702675749,BX795,BX-795,"BX 795",C23H26IN7O2S,BX7,"BX-795 hydrochloride","BX795 hydrochloride",cc-617,cc617,MLS006011190,CHEMBL577784,GTPL8006,SCHEMBL3865995,BDBM17051,CHEBI:91439,AOB2187,
DTXSID50435186,EX-A262,EXA262,SYN1026,BCPP000310,HMS3244G15,HMS3244G16,HMS3244H15,HMS3651A07,HM,T1830,SY-BX795}

> <pdid>
PD011033

> <targets>
{PDK1 TBK1,PDK1/TBK1,Autophagy,IKK,PDK-1}

> <classes>
{Autophagy,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{10077147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    9.0819   -9.7710    0.0000 C   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5873   -7.5027    0.0000 C   0  0
    1.2854   -8.2477    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7766  -13.5195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   10.3667  -16.5280    0.0000 C   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    7.7738  -15.0190    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18006

> <plate>
PLATE 005

> <well>
J10

> <supplier_cmpd_name>
Oxethazaine

> <ctcr_id>
2812

> <supplier_cmpd_id>
T0044

> <smiles>
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2

> <pd_targets>
{LMNA,CYP3A4,HIF1A,KMT2A,MEN1,SCN1A,SCN2A,SCN3A,CYP2C19,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Ion channel","Cytochrome P450",Reader,"Voltage-gated ion channel","Cytochrome P450 family 3",Bromodomain,"Voltage-gated s
odium channel","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","Cellular responses to stress","Biological oxidations","M Phase","Biosynthesis of specialized proresolv
ing mediators (SPMs)","Cellular response to hypoxia","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylat
ion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of mare
sin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{RESTW5,Oxethazaine,Oxetacaine,126-27-2,126272,Oxethacaine,Mucaine,Oxaethacainum,Betalgil,oxethazine,UNII-IP8QT76V17,UNIIIP8QT76V17,CHEMBL127592,IP8QT76V17,CHEBI:31947,Wy-806,Wy806,"Oxetacaine (INN)",
NCGC00016382-01,NCGC0001638201,CAS-126-27-2,CAS126272,DSSTox_CID_5818,DSSToxCID5818,DSSTox-CID-5818,"DSSTox CID 5818",DSSTox_RID_77936,DSSToxRID77936,DSSTox-RID-77936,"DSSTox RID 77936",DSSTox_GSID_25
818,DSSToxGSID25818,DSSTox-GSID-25818,"DSSTox GSID 25818",T0044,1503279,Prestw-58,OXETHAZAINE}

> <pdid>
PD001007

> <targets>
{HBV}

> <classes>
{anesthetic (local),Anti-infection}

> <pubchem_cids>
{4621}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18007

> <plate>
PLATE 005

> <well>
J11

> <supplier_cmpd_name>
ML141

> <ctcr_id>
7619

> <supplier_cmpd_id>
T2463

> <smiles>
COc1ccc(cc1)C2CC(=NN2c3ccc(cc3)[S](N)(=O)=O)c4ccccc4

> <pd_targets>
{MAPT,ATM,NPSR1,PDE5A,ALDH1A1,KDM4E,GLA,GAA,IMPA1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator",Kinase,"Family A G protein-coupled receptor",Phosphodiesterase,Oxidoreductase,Eraser,Hydrolase,"Protein Kinase","Peptide re
ceptor (family A GPCR)","Phosphodiesterase 5","Lysine demethylase","Atypical protein kinase group","Short peptide receptor (family A GPCR)","Phosphodiesterase 5A","Jumonji domain-containing","Atypical
 protein kinase PIKK family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","3.2.1.- Glycosidases","Inositol phosphate turnover",Atypi
cal,"Neuropeptide S receptor",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethylases","Inositol monophosphatase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) fa
mily","Other PIKK family kinases"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Disease,Hemostasis,Metabolism,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Infectious disease","Platelet homeostasis","Biological oxidations","Meta
bolism of lipids","Diseases of metabolism","Inositol phosphate metabolism","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Leishmania infection","Nitri
c oxide stimulates guanylate cyclase","Phase I - Functionalization of compounds","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Activat
ion of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","cGMP effects","Ethanol oxidation","Glycosphingolipid metabolism","G
lycogen storage diseases","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease t
ype II (GAA)","Activation of AMPK downstream of NMDARs","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines production","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{CDC42}

> <broad_moa>
{"GTPase inhibitor"}

> <synonyms>
{UNM-0000305822,UNM0000305822,71203-35-5,71203355,ML141,"ML 141",ML-141,"4-(3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide","4(3(4methoxyphenyl)5phenyl3,4dihydropyrazol2yl)ben
zenesulfonamide",CID-2950007,CID2950007,MLS000693334,MLS002699035,KUC103352N-2,KUC103352N2,SMR000299863,MLS006011906,CHEMBL1370630,SCHEMBL12494043,BDBM43220,CHEB,T2463,nan}

> <pdid>
PD010249

> <targets>
{"Cdc42 GTPase Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{2950007}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    5.0987    2.2533    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18008

> <plate>
PLATE 005

> <well>
J12

> <supplier_cmpd_name>
Phenazopyridine hydrochloride

> <ctcr_id>
2876

> <supplier_cmpd_id>
T1386

> <smiles>
Cl.Nc1ccc(\N=N\c2ccccc2)c(N)n1

> <pd_targets>
{REP,MAPT,FTL,KMT2A,MEN1,SMN1,HBB,ALOX15,MAPK1,CYP3A4,TSHR,HSD17B10,SCN1A,SCN10A,SCN11A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,AMPC,RORC,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Secreted protein","Membrane receptor","Ion channel","Transcription factor",Transferase,Reader,Oxidoreductase,Kinase,"Cy
tochrome P450",Protease,"Family A G protein-coupled receptor","Voltage-gated ion channel",Hydrolase,"Nuclear receptor",Eraser,Bromodomain,"Methyl-lysine/arginine binding protein","Protein Kinase","Cyt
ochrome P450 family 3","Cysteine protease","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Lysine demethylase","Tudor domain","CMGC protein ki
nase group","Cytochrome P450 family 3A","Cysteine protease CA clan","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase MAPK family"
,"Cytochrome P450 3A4","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion chann
els","Nuclear hormone receptors","Chromatin modifying enzymes","Viral protein targets",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Glycoprotein hormone receptors","Vol
tage-gated sodium channels","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Vesicle-mediated transport","Metabolism of RNA","Immune System",Metabolism,"Developmental Biology","Gene expression (Transcription)","Infectious disease","Transmission acro
ss Chemical Synapses","Membrane Trafficking","Metabolism of non-coding RNA","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Nervous system development","RNA 
Polymerase II Transcription","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","snRNP Assembly","Neutrophil degranulation","
Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Axon guidance","Generic Transcription Pathway","
SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesi
s of DHA-derived SPMs","Leishmania parasite growth and survival","L1CAM interactions","Transcriptional regulation by RUNX3","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activa
tion events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Interaction bet
ween L1 and Ankyrins","RUNX3 Regulates Immune Response and Cell Migration","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins a
nd resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK tar
gets","ERKs are inactivated"}

> <broad_targets>
{SCN1A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{"Phenazopyridine hydrochloride",136-40-3,136403,"Phenazopyridine HCl",Pyridium,Urodine,"3-Phenylazo-2,6-diaminopyridine hydrochloride","3Phenylazo2,6diaminopyridine hydrochloride",Pyripyridium,Bister
il,Diridone,Mallophene,Phenazodine,Pyrazodine,Suladyne,Azodyne,Azomine,Sedur,T1386,1500473,Prestw-752,"PHENAZOPYRIDINE HYDROCHLORIDE"}

> <pdid>
PD009491

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{8691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 N   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18009

> <plate>
PLATE 005

> <well>
J13

> <supplier_cmpd_name>
PF-562271

> <ctcr_id>
1494

> <supplier_cmpd_id>
T2465

> <smiles>
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O

> <pd_targets>
{MAPK1,ROS1,PTK2,PTK2B,MAP4K4,GRK5,LCK,TAOK1,SIK2,TYK2,PRKCG,MET,GSK3B,FLT1,FGFR3,PLK4,MAP2K2,MST1R,FRK,RPS6KA3,HCK,CSNK1G1,MELK,JAK3,PDPK1,CLK4,FYN,STK3,STK17A,SGK2,MAP3K20,PDGFRB,PAK4,MAP4K2,PAK1,HI
PK2,MARK2,ROCK1,MAPK12,MAP3K10,AXL,LTK,RET,BRSK1,CSNK1G2,RPS6KB1,TNK2,IRAK4,SRPK1,FLT3,BLK,EPHA2,ITK,TSSK1B,ROCK2,FLT4,BCL6,AURKA,PRKCD,CAMKK2,SRC,KDR,MINK1,DAPK3,CDK7,CDK9,CYP3A4,CAMK2G,MAPK10,MATK,P
RKAA1,CLK2,CSNK2A1,CDK5,IRAK1,PRKD3,CAMK2D,LRRK2,PRKACA,NTRK2,SLK,MAP4K5,CDC42BPA,MARK4,PRKCQ,JAK2,TBK1,PRKD2,MARK3,CDK2,FGFR1,CHEK2,PKN2,IGF1R,HIPK4,PRKX,LYN,NTRK1,GSK3A,AURKB,MAPK9,INSR,BTK,CDK1,ALK
}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase
 group","CAMK protein kinase group","Other protein kinase group","CK1 protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Tyrosine protein k
inase Sev family","Tyrosine protein kinase Fak family","STE protein kinase STE20 family","AGC protein kinase GRK family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Tyrosi
ne protein kinase JakA family","AGC protein kinase PKC family","Tyrosine protein kinase Met family","CMGC protein kinase GSK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGF
R family","Other protein kinase PLK family","STE protein kinase STE7 family","AGC protein kinase RSK family","CK1 protein kinase CK1 family","AGC protein kinase PDK1 subfamily","CMGC protein kinase CL
K family","CAMK protein kinase DAPK family","AGC protein kinase SGK family","TKL protein kinase MLK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase DYRK family","AGC protein kinase
 DMPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Ack family","TKL protein kinase IRAK family","CMGC
 protein kinase SRPK family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Tec family","CAMK protein kinase TSSK family","Other protein kinase AUR family","Other protein kinase CAMKK f
amily","CMGC protein kinase CDK family","Cytochrome P450 3A4","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Csk family","Other protein kinase CK2 family","CAMK protein kinase PKD family"
,"TKL protein kinase LRRK family","AGC protein kinase PKA family","Tyrosine protein kinase Trk family","Other protein kinase IKK family","CAMK protein kinase RAD53 family","AGC protein kinase PKN fami
ly","Tyrosine protein kinase InsR family","TKL protein kinase STKR family","CMGC protein kinase ERK1","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","STE protein kinase TAO subf
amily","CAMK protein kinase QIK subfamily","AGC protein kinase PKC alpha subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MELK subfamily","Tyrosine protein kinase SrcA","STE protein 
kinase MST subfamily","TKL protein kinase MLK subfamily","STE protein kinase PAKB subfamily","STE protein kinase KHS subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase HIPK subfamily"
,"CAMK protein kinase MARK subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinas
e PKC delta subfamily","Other protein kinase Meta subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase AMPK sub
family","CMGC protein kinase CDK5 subfamily","STE protein kinase SLK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Transcription factors","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","ST
E: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","BTB (POZ) domain
 containing TFs","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","STE20 family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","Protein ki
nase C (PKC) family","Glycogen synthase kinase (GSK) family","Other protein kinases","STE7 family","RSK family","Casein kinase 1 (CK1) family","PDK1 family","CLK family","Death-associated kinase (DAPK
) family","SGK family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","SRPK family","Testis specific kinase (TSSK) family","Cy
clin-dependent kinase (CDK) family","CAMK2 family","Protein kinase D (PKD) family","Protein kinase A (PKA) family","Protein kinase N (PKN) family","ERK subfamily","Receptor tyrosine kinases (RTKs)","N
on-receptor tyrosine kinases (nRTKs)","MSN subfamily","GRK4 subfamily","TAO subfamily","QIK subfamily","Alpha subfamily","GSK subfamily","Polo-like kinase (PLK) family","RSK subfamily","MELK subfamily
","MST subfamily","Mixed Lineage Kinase (MLK) family","PAKB subfamily","KHS subfamily","PAKA subfamily","HIPK subfamily","MARK subfamily","Rho kinase","p38 subfamily","BRSK subfamily","p70 subfamily",
"Interleukin-1 receptor-associated kinase (IRAK) family","Aurora kinase (Aur) family","Delta subfamily","CAMKK family","CDK7 subfamily","CDK9 subfamily","JNK subfamily","AMPK subfamily","Casein kinase
 2 (CK2) family","CDK5 subfamily","Leucine-rich repeat kinase (LRRK) family","SLK subfamily","GEK subfamily","IKK family","CDK1 subfamily","CHK1 subfamily","Type XVII RTKs: ROS receptors","Fak family"
,"Src family","Janus kinase (JakA) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fi
broblast growth factor) receptor family","MLK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte
 tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Ack family","Type XIII RTKs: Ephrin receptor family","Tec family","Meta subfamily","Csk family","Type VII RTKs: Neurotrophin receptor/Trk 
family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Transport of small mol
ecules",Metabolism,"Programmed Cell Death","Organelle biogenesis and maintenance","Innate Immune System","Infectious disease","Cytokine Signaling in Immune system","Cellular responses to stress","Sign
aling by GPCR",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Hippo","Ion channel transport","Metabolism of lipids","MTOR signalling","Adaptive Immune 
System",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Cilium Assembly","Signaling by Rho GTPases","Toll-like Receptor Cascades","Leishmania infection","Signaling by Interleukins","Cellular S
enescence","GPCR downstream signalling","HIV Infection","M Phase","Interferon Signaling","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","SARS-CoV Infections","Signal
ing by VEGF","Signaling by FGFR in disease","Mitotic G2-G2/M phases","Signaling by NTRKs","Signaling by MST1","PIP3 activates AKT signaling","Generic Transcription Pathway","Stimuli-sensing channels",
"Sphingolipid metabolism","mTORC1-mediated signalling","Signaling by Insulin receptor","TCR signaling","DAG and IP3 signaling","Caspase activation via extrinsic apoptotic signalling pathway","Biosynth
esis of specialized proresolving mediators (SPMs)","Signaling by ERBB2","Signaling by PTK6","Anchoring of the basal body to the plasma membrane","Mitotic G1 phase and G1/S transition","Oncogenic MAPK 
signaling","RHO GTPase Effectors","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Regulation of mitotic cell cycle","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Int
erleukin-2 family signaling","Oxidative Stress Induced Senescence","G alpha (q) signalling events","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","Interferon alpha/beta signaling"
,"Glutamate binding","activation of AMPA receptors and synaptic plasticity","Semaphorin interactions","SARS-CoV-1 Infection","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","G2/M T
ransition","Signaling by NTRK1 (TRKA)","PTEN Regulation","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Signaling by ROBO receptors","EPH-Ephrin signaling","VEGFA-
VEGFR2 Pathway","RET signaling","Sphingolipid de novo biosynthesis","Toll Like Receptor 2 (TLR2) Cascade","Insulin receptor signalling cascade","Transcriptional regulation by RUNX1","Generation of sec
ond messenger molecules","CaM pathway","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","HIV Life Cycle","Biosynthesis of D
HA-derived SPMs","Downregulation of ERBB2 signaling","PTK6 promotes HIF1A stabilization","G alpha (i) signalling events","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","Signaling by RAS mutants","Si
gnaling by FGFR1 in disease","RHO GTPases activate PKNs","IGF1R signaling cascade","Leishmania parasite growth and survival","APC/C-mediated degradation of cell cycle proteins","MyD88 cascade initiate
d on plasma membrane","Leishmania phagocytosis","Interleukin-2 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Regulation of IFNA signaling","Trafficking
 of AMPA receptors","Sema4D in semaphorin signaling","SARS-CoV-1 Genome Replication and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mutants in cance
r","Centrosome maturation","Signalling to ERKs","Regulation of PTEN stability and activity","Interleukin-15 signaling","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","A
ctivation of RAC1","EPHB-mediated forward signaling","Toll Like Receptor TLR6:TLR2 Cascade","IRS-mediated signalling","RUNX1 regulates transcription of genes involved in BCR signaling","EPHA-mediated 
growth cone collapse","TP53 Regulates Transcription of Cell Death Genes","Calmodulin induced events","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Late Phase of HIV Life
 Cycle","Biosynthesis of maresins","Activation of TRKA receptors","Visual phototransduction","Cyclin D associated events in G1","MyD88-independent TLR4 cascade","Signaling downstream of RAS mutants","
FGFR1 mutant receptor activation","IRS-related events triggered by IGF1R","Anti-inflammatory response favouring Leishmania parasite infection","Activation of APC/C and APC/C:Cdc20 mediated degradation
 of mitotic proteins","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chro
matids","Trafficking of GluR2-containing AMPA receptors","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","FGFR3 mutant receptor activation","Loss o
f proteins required for interphase microtubule organization from the centrosome","Prolonged ERK activation events","Nef and signal transduction","Regulation of TP53 Expression and Degradation","Regula
tion of TP53 Activity through Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","PI3K Cascade","TP53
 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain","Activation of AMPK downstream of NMDARs","Transcription of the HIV ge
nome","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","The phototransduction cascade","TRIF(TIC
AM1)-mediated TLR4 signaling","Signaling by activated point mutants of FGFR1","ADORA2B mediated anti-inflammatory cytokines production","FCGR3A-mediated IL10 synthesis","APC/C:Cdc20 mediated degradati
on of mitotic proteins","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","Loss of Nlp from mitotic centrosomes"
,"Frs2-mediated activation","Regulation of TP53 Degradation","p38MAPK events","HIV Transcription Elongation","Ras activation upon Ca2+ influx through NMDA receptor","activated TAK1 mediates p38 MAPK a
ctivation",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ARMS-mediated activation","APC:Cdc20 mediated degradation of 
cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of tra
nscription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PTK2,PTK2B}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{PF-562271,PF562271,717907-75-0,717907750,"PF-562271 free base","PF562271 free base",CHEMBL1084546,"PF 562271",UNII-K5BX8ZA7UF,UNIIK5BX8ZA7UF,"717907-75-0 (free base)","717907750 (free base)",K5BX8ZA7
UF,"PF562271 besylate;PF 562271 besylate","PF-562,271","PF562,271",C21H20F3N7O3S,"PF-00562271 free base","PF00562271 free base",Kinome_3857,Kinome3857,Kinome-3857,"Kinome 3857",3bz3,MLS0060112,T2465,S
Y-PF562271,S2890}

> <pdid>
PD010529

> <targets>
{"",FAK,RTKs}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11713159}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    7.6894   -1.5062    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0983    0.7368    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18010

> <plate>
PLATE 005

> <well>
J14

> <supplier_cmpd_name>
Tetracaine hydrochloride

> <ctcr_id>
1732

> <supplier_cmpd_id>
T1198

> <smiles>
Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C

> <pd_targets>
{SCN1A,SCN2A,SCN3A,CYP1A2,LMNA,CNGA1,MAPK1,CHRM1,BLM,GMNN,KDM4E,NFO,PMP22,AMPC,SCN9A,SIGMAR1,SCN5A,HTR2C,SCN8A,HTR2A,MAOA,SCN10A,SCN11A,SCN4A,SCN7A,RYR1,RYR2}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Voltage-gated ion channel","Cytochrome P450",Kinase,"Family A G protein-coupled recepto
r",Eraser,Hydrolase,Oxidoreductase,"Ligand-gated ion channel","Voltage-gated sodium channel","Cytochrome P450 family 1","Cyclic nucleotide-regulated channel","Protein Kinase","Small molecule receptor 
(family A GPCR)","Lysine demethylase","Ryanodine receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Monoamine receptor","Jumonji domain-containing","Cytochrome P450 1A1","CMGC protein 
kinase MAPK family","Acetylcholine receptor","Serotonin receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Cytochrome P450","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Chromatin modifying enzymes","Sigma recep
tors","Catecholamine turnover","CYP1 family","Cyclic nucleotide-regulated channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylas
es","Voltage-gated sodium channels","5-Hydroxytryptamine receptors","Ryanodine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Immune System","DNA Repair","Developmental Biology",Disease,"Muscle contraction","Biological oxidations",Mitotic,"Signaling by GPCR","Innate Immune Syst
em","DNA Double-Strand Break Repair","Nervous system development","Infectious disease","Cardiac conduction","Phase I - Functionalization of compounds","M Phase","GPCR downstream signalling","Toll-like
 Receptor Cascades","GPCR ligand binding","Homology Directed Repair","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Axon guidance","SARS-CoV I
nfections","Ion homeostasis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin
-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","L1CAM interactions","Potential therapeutics for SARS","Amine Oxidase reactions",Xenob
iotics,"Mitotic Anaphase","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Activation of the pre-r
eplicative complex","Interaction between L1 and Ankyrins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",
"Nuclear Envelope (NE) Reassembly","The phototransduction cascade","MAP kinase activation","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Serotonin receptors","Init
iation of Nuclear Envelope (NE) Reformation","Activation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and stran
d exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{RESTW57,AKOS026750057,"Tetracaine hydrochloride",136-47-0,136470,"Tetracaine HCl","Amethocaine hydrochloride","2-(dimethylamino)ethyl 4-(butylamino)benzoate hydrochloride","2(dimethylamino)ethyl 4(bu
tylamino)benzoate hydrochloride","Tetracaine (hydrochloride)",Butylocaine,UNII-5NF5D4OPCI,UNII5NF5D4OPCI,tetracainehydrochloride,5NF5D4,T1198,1500564,Prestw-571,"TETRACAINE HYDROCHLORIDE","Tetraca?ne 
hydrochloride"}

> <pdid>
PD009137

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{67109157,15939509,8695,16057735}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.3868   -4.3485    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 N   0  0
   -4.5990   -1.4976    0.0000 C   0  0
   -5.7155   -0.4959    0.0000 O   0  0
   -4.9089   -2.9661    0.0000 C   0  0
   -6.3339   -3.4347    0.0000 C   0  0
   -6.6406   -4.9030    0.0000 C   0  0
   -5.5224   -5.9028    0.0000 N   0  0
   -5.8292   -7.3711    0.0000 C   0  0
   -4.0975   -5.4343    0.0000 C   0  0
   -3.7907   -3.9660    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -2.0807    1.7558    0.0000 C   0  0
   -4.2009    0.2164    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 14 24  1  0
 24 11  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18011

> <plate>
PLATE 005

> <well>
J15

> <supplier_cmpd_name>
PHA-793887

> <ctcr_id>
579

> <supplier_cmpd_id>
T2113

> <smiles>
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C

> <pd_targets>
{CCNE1,CDK2,CCNH,CDK7,CCND1,CDK4,GSK3B,CCNT1,CDK9,CCNA1,CCNA2,CCNB1,CDK1,CDK5,CDK5R1,CDK10,CDK11B,CDK12,CDK13,CDK14,CDK15,CDK16,CDK17,CDK18,CDK19,CDK20,CDK3,CDK6,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA79388,DB12686,NSC-800851,NSC800851,PHA-793887,PHA793887,718630-59-2,718630592,UNII-MKS45S912B,UNIIMKS45S912B,MKS45S912B,CHEMBL1230607,"718630-59-2 (free base)","718630592 (free base)","PHA 793887",
C19H31N5O2,cc-404,cc404,MLS006010173,SCHEMBL5110328,CHEBI:91371,DTXSID50222134,BCPP000110,HMS3265M13,HMS3265M14,HMS3265N13,HMS32,T2113,S1487}

> <pdid>
PD003377

> <targets>
{CDK,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{46191454}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   10.5436   -2.0004    0.0000 N   0  0
   10.0263   -0.5924    0.0000 C   0  0
   10.9873    0.5593    0.0000 N   0  0
    8.5474   -0.3368    0.0000 N   0  0
    7.5858   -1.4891    0.0000 C   0  0
    8.1031   -2.8971    0.0000 O   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    5.6591   -3.7927    0.0000 N   0  0
    3.6667   -2.1252    0.0000 N   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 Cl  0  0
    5.5920    0.1754    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  3
 21  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18012

> <plate>
PLATE 005

> <well>
J16

> <supplier_cmpd_name>
Hexamethylene amiloride

> <ctcr_id>
12277

> <supplier_cmpd_id>
T4699

> <smiles>
NC(=N)NC(=O)C1=C(N)N=C(N2CCCCCC2)C(Cl)=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4699,"Hexamethylene amiloride"}

> <pdid>

> <targets>
{"NHE exchangers",TRPA1,ASIC3,P2X7}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{137321145}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 N   0  3
    7.7905    3.0072    0.0000 O   0  5
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 C   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  3  2  0
 20  6  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2  14   1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18013

> <plate>
PLATE 005

> <well>
J17

> <supplier_cmpd_name>
Dinaciclib

> <ctcr_id>
6449

> <supplier_cmpd_id>
T1912

> <smiles>
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N4CCCCC4CCO

> <pd_targets>
{CCND1,CDK4,CCNA2,CDK2,CDK1,CDK5,BRD4,CCNT1,CDK9,BRDT,CDK5R1,CCNH,CDK7,MNAT1,CCNB1,CCNE1,HSF1,CDK6,TAOK1,GSK3A,GSK3B,DYRK1B,CLK4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Kinase,Reader,"Protein Kinase",Bromodomain,"CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","C
MGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase group","STE protein kinase STE20 family","CMGC protein kinase GSK famil
y","CMGC protein kinase DYRK family","CMGC protein kinase CLK family","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Bromodomain-containing proteins","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodomain-containin
g proteins","Non-enzymatic BRD containing proteins","Cyclin-dependent kinase (CDK) family","Bromodomain kinase (BRDK) family","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK4 subfamily","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CL
K family","TAO subfamily","GSK subfamily","CDK7 subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Cellular responses to external stimuli",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Cellular responses to stress","Regulati
on of mitotic cell cycle","Generic Transcription Pathway","SARS-CoV Infections","HIV Infection","Mitotic G1 phase and G1/S transition","Cellular response to heat stress","APC/C-mediated degradation of
 cell cycle proteins","Transcriptional Regulation by TP53","Potential therapeutics for SARS","HIV Life Cycle","G1 Phase","HSF1-dependent transactivation","Activation of APC/C and APC/C:Cdc20 mediated 
degradation of mitotic proteins","Regulation of TP53 Activity","Late Phase of HIV Life Cycle","Cyclin D associated events in G1","Attenuation phase","APC/C:Cdc20 mediated degradation of mitotic protei
ns","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","Transcription of the HIV genome","APC:Cdc20 mediated degradation of cell cycle proteins prior
 to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV
-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat","M Phase","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Mitotic Anaphase","SARS-CoV-1 Genome Replication and Tran
scription","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CDK1,CDK2,CDK5,CDK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"SCH 727965",Kinome_3849,Kinome3849,Kinome-3849,"Kinome 3849",CHEMBL2006674,SCHEMBL15637863,HMS3656B06,HMS3672I09,BCP03473,AKOS026750260,NCGC00387827-02,NCGC0038782702,AK547961,LS-14909,LS14909,T1912
,S2768,Dinaciclib,"Dinaciclib (SCH727965)"}

> <pdid>
PD003528

> <targets>
{CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16048554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.0987   -3.3752    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2911   -5.2504    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18014

> <plate>
PLATE 005

> <well>
J18

> <supplier_cmpd_name>
Mepivacaine hydrochloride

> <ctcr_id>
11083

> <supplier_cmpd_id>
T0946

> <smiles>
Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker","sodium channel blocker"}

> <synonyms>
{"Mepivacaine hydrochloride",1722-62-9,1722629,"Mepivacaine HCL","N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride","N(2,6dimethylphenyl)1methylpiperidine2carboxamide hydrochlorid
e",Carbocain,"Mepivacaine (hydrochloride)",Polocaine-Mpf,PolocaineMpf,N-(2,N(2,6-Dimethylphenyl)-1-methyl-2-piperidine,6Dimethylphenyl)1methyl2piperidine,T0946}

> <pdid>
PD009616

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{66070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    5.4645  -11.7081    0.0000 C   0  0
    6.8795  -11.2101    0.0000 O   0  0
    7.1568   -9.7352    0.0000 C   0  0
    8.5725   -9.2369    0.0000 C   0  0
    8.8498   -7.7619    0.0000 N   0  0
   10.2640   -7.2619    0.0000 C   0  0
   10.5381   -5.7872    0.0000 C   0  0
    9.3981   -4.8123    0.0000 N   0  0
    7.9838   -5.3124    0.0000 C   0  0
    7.7097   -6.7872    0.0000 C   0  0
    9.6693   -3.3362    0.0000 C   0  0
    8.5272   -2.3625    0.0000 C   0  0
    8.7962   -0.8869    0.0000 C   0  0
    7.6528    0.0840    0.0000 C   0  0
    6.2453   -0.4201    0.0000 C   0  0
    5.9713   -1.8966    0.0000 C   0  0
    7.1147   -2.8674    0.0000 C   0  0
    5.0313    0.4623    0.0000 C   0  0
    5.0313    1.9623    0.0000 N   0  0
    3.6047    2.4258    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18015

> <plate>
PLATE 005

> <well>
J19

> <supplier_cmpd_name>
RGB-286638 free base

> <ctcr_id>
11923

> <supplier_cmpd_id>
T2378

> <smiles>
COCCN1CCN(CC1)Cc1ccc(cc1)c1n[nH]c2c1C(=O)c1c2cccc1NC(=O)NN1CCOCC1

> <pd_targets>
{CCND3,CDK6,CCNE1,CDK3,CDK7,GSK3B,CDK5,CDK5R1,CDK2,CCNB1,CDK1,FLT3,MAP3K7,JAK2,CCNT1,CDK9,CDK4,MAPK9,CCNH,CCND1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kin
ase PDGFR family","TKL protein kinase MLK family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMG
C protein kinase CDK5 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK
) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","CDK1 subfamily","CDK7 subfamily","GSK subfamily","CDK5 subfamily","Receptor tyrosine kina
ses (RTKs)","Mixed Lineage Kinase (MLK) family","Non-receptor tyrosine kinases (nRTKs)","CDK4 subfamily","CDK9 subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 s
ubfamily","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Immune System","Cell Cycle","Infectious disease","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Im
mune System",Mitotic,"HIV Infection","SARS-CoV Infections","Generic Transcription Pathway","Signaling by Insulin receptor","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","Regulat
ion of mitotic cell cycle","HIV Life Cycle","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Toll Like Receptor 4 (TLR4) Cascade","G1 Phase","APC/C-me
diated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Late Phase of HIV Life Cycle","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","IRS-med
iated signalling","MyD88-independent TLR4 cascade","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma 
membrane","Transcription of the HIV genome","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","APC/C:Cd
c20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Expression and Degradation","HIV Transcription Elongation","TRAF6-mediated induction of TAK1 complex within TL
R4 complex","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degrada
tion","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation c
omplex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK3,CDK4,CDK5,CDK6,CDK7,CDK9,FLT3,GSK3B,JAK2,MAP3K7,MAPK9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{"GB286638 FREE BAS","RGB-286638 free base","RGB286638 free base",784210-88-4,784210884,RGB-286638,RGB286638,UNII-1GAJ98SC2X,UNII1GAJ98SC2X,"784210-88-4 (free base)","784210884 (free base)",1GAJ98SC2X
,Tube008,"RGB 286638 free base",GTPL7744,CHEMBL3545083,SCHEMBL10087436,DTXSID00229072,EX-A557,EXA557,BCP14399,BDBM50193093,HY-15504,HY15504,T2378}

> <pdid>
PD051200

> <targets>
{CDK1/cyclinB1,CDK2/cyclinE,CDK3/cyclinE,CDK4/cyclinD1,CDK9/cyclinT1,p35-CDK5,CDK,GSK-3,JAK,MEK}

> <classes>
{Cell Cycle/Checkpoint,Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{11285002}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 15  0  0  0  0            999 V2000
   13.9990    0.0000    0.0000 O   0  0
   11.4990    0.0000    0.0000 O   0  0
    8.9990    0.0000    0.0000 Cl  0  0
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18016

> <plate>
PLATE 005

> <well>
J20

> <supplier_cmpd_name>
Amiloride hydrochloride dihydrate

> <ctcr_id>
1929

> <supplier_cmpd_id>
T0175L

> <smiles>
O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <pd_targets>
{SLC9A3,CYP1A2,KDM4E,GAA,LMNA,HSD17B10,ALDH1A1,TDP1,HPGD,GLA,RORC,PLAU,THRB,SLC9A5,ASIC2,ADORA1,AOC3,SLC9A1,SLC9A2,SCNN1A,CYP2D6,CYP2C19,PRSS1,TSHR,ASIC3,PRKD1,PLK1,SCN5A,ASIC1,BLM,HTT,DYRK1A,MAOA,SLC
22A1,ADORA2A,SLC22A2,SCNN1B,SCNN1G,TRPC7,TRPV2,PKD2L1,TRPA1,TRPC6,SCNN1D,AOC1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Membrane receptor","Unclassified protein","Electrochemical transporter","Cytochrome P450",Erase
r,Hydrolase,Protease,Oxidoreductase,"Nuclear receptor","Ligand-gated ion channel","Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","SLC superfamily of solute carriers","Cytochr
ome P450 family 1","Lysine demethylase","Serine protease","Nuclear hormone receptor subfamily 1","Acid-sensing ion channel","Small molecule receptor (family A GPCR)","Epithelial sodium channel","Cytoc
hrome P450 family 2","Peptide receptor (family A GPCR)","Protein Kinase","Voltage-gated sodium channel","Transient receptor potential channel","SLC09 family of sodium/hydrogen exchangers","Cytochrome 
P450 family 1A","Jumonji domain-containing","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nucleotide-like receptor (family A 
GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","CAMK protein kinase group","Other protein kinase group","CMGC protein kinase group","SLC22 family of organic cat
ion and anion transporters","Cytochrome P450 1A1","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Adeno
sine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","CAMK protein kinase PKD family","Other protein kinase PLK family","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone recept
ors","Peptidases and proteinases","Ligand-gated ion channels","G protein-coupled receptors","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","Catecho
lamine turnover","SLC9 family of sodium/hydrogen exchangers","CYP1 family","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","1
A. Thyroid hormone receptors","Acid-sensing (proton-gated) ion channels (ASICs)","Adenosine receptors","Epithelial sodium channel (ENaC)","CYP2 family: drug metabolising subset","Glycoprotein hormone 
receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Voltage-gated sodium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and a
nion transporters","Transient Receptor Potential channels","S1: Chymotrypsin","Protein kinase D (PKD) family","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","Organic cation transporters (OCT)","Polo-like kinase (PLK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Immune System","Metabolism of proteins","Signal Transduction","Developmental Biology","S
LC-mediated transmembrane transport","Biological oxidations","Diseases of metabolism",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System","Post-translational protein modification","Ion channel transport","Signaling by GPCR","Metabolism of carbohydrates","Metabolism of vitamins and cofac
tors","Infectious disease","Nervous system development","Transport of inorganic cations/anions and amino acids/oligopeptides","Phase I - Functionalization of compounds","Diseases of carbohydrate metab
olism","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Generic Transcription 
Pathway","Neutrophil degranulation",SUMOylation,"Stimuli-sensing channels","GPCR ligand binding","Glycosaminoglycan metabolism","Metabolism of water-soluble vitamins and cofactors","Leishmania infecti
on","Mitotic G2-G2/M phases","Axon guidance","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium/Prot
on exchangers","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycosphingolipid met
abolism","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Hyaluronan metabolism","Cobalamin (Cbl","vitamin B12) transport and m
etabolism","Leishmania parasite growth and survival","Sphingolipid de novo biosynthesis","G2/M Transition","L1CAM interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Transcriptional Regulation by MECP2","G0 and Early G1","Amine Oxidase reactions","Organic cation/anion/zwitterion transport","Netrin-1 signaling","TRP channels",Xenobiotics,"Glycogen storage di
sease type II (GAA)","Mitotic Anaphase","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors","Nucleotide-like (purinergic)
 receptors","Hyaluronan uptake and degradation","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Interaction between L1 and Ankyrins","HDR through Homologo
us Recombination (HRR)","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Organic cation transport","Role of second messengers i
n netrin-1 signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammat
ory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Refo
rmation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AOC1,ASIC1,ASIC2,ASIC3,PKD2,PKD2L1,PLAU,SCNN1A,SCNN1B,SCNN1D,SCNN1G,SLC9A1,TRPC7,TRPV2}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW,"Amiloride hydrochloride dihydrate",17440-83-4,17440834,"Amiloride HCl dihydrate",Modamide,"Amilorid hydrochlorid-2-wasser","Amilorid hydrochlorid2wasser","Amiloride hydrochloride (USAN:USP)",U
NII-FZJ37245UC,UNIIFZJ37245UC,CHEBI:2640,FZJ37245UC,N-Amidino-3,NAmidino3,"5-diamino-6-chloropyrazinecarboxamide hydro","5diamino6chloropyrazinecarboxamide hydro",T0175,T0175L,Prestw-7,"Amiloride hydr
ochloride"}

> <pdid>
PD009902

> <targets>
{Apoptosis,Sodium Channel,TRP Channel}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{68540,24906311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 N   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1905   -6.0085    0.0000 N   0  0
   -5.1853   -7.5085    0.0000 C   0  0
   -3.8837   -8.2540    0.0000 C   0  0
   -2.5873   -7.4995    0.0000 C   0  0
   -2.5925   -5.9995    0.0000 C   0  0
   -3.8785   -9.7548    0.0000 N   0  0
   -5.1738  -10.5114    0.0000 C   0  0
   -5.1662  -12.0114    0.0000 C   0  0
   -3.8634  -12.7548    0.0000 N   0  0
   -2.5681  -11.9983    0.0000 C   0  0
   -2.5757  -10.4983    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 C   0  0
   10.2982   -5.1075    0.0000 C   0  0
    8.9982   -5.8575    0.0000 C   0  0
    7.6982   -5.1075    0.0000 S   0  0
    6.3990   -5.8571    0.0000 O   0  0
    7.6982   -3.6075    0.0000 O   0  0
    6.3993   -4.3573    0.0000 O   0  0
   11.5975   -5.8571    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  2  0
 36 39  1  0
 34 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18017

> <plate>
PLATE 005

> <well>
J21

> <supplier_cmpd_name>
Palbociclib Isethionate

> <ctcr_id>
11164

> <supplier_cmpd_id>
T6240

> <smiles>
Cc1c(c(=O)n(c2nc(ncc12)Nc1ncc(cc1)N1CCNCC1)C1CCCC1)C(=O)C.C(CS(=O)(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Palbociclib Isethionate",827022-33-3,827022333,"PD0332991 Isethionate","PD 0332991 isethionate",UNII-W1NYL2IRDR,UNIIW1NYL2IRDR,"Palbociclib (PD0332991) Isethionate",W1NYL2IRDR,"Palbociclib (isethion
ate)","827022-33-3 (isethionate)","827022333 (isethionate)","Palbociclib Isethion",T6240}

> <pdid>

> <targets>
{CDK4/CyclinD1,CDK4/CyclinD3,CDK6/CyclinD2}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{11478676}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18018

> <plate>
PLATE 005

> <well>
J22

> <supplier_cmpd_name>
Riluzole

> <ctcr_id>
2916

> <supplier_cmpd_id>
T0349

> <smiles>
Nc1sc2cc(OC(F)(F)F)ccc2n1

> <pd_targets>
{KCNN3,RORC,CYP3A4,BLM,TP53,GMNN,TRPC5,LMNA,NFKB1,PTR1,KCNH2,KCNN4,CYP1A2,SCN2A,PKM,NPC1,GAA,PYK,SMN1,HTR1A,KCNN2,KCNN1,PMP22,RAB9A,ALOX15,HSD17B10,MAPK1,SLC6A2,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,S
CN7A,SCN8A,SCN9A,KCND3,KCND2,KCNK4,KCNK2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Membrane receptor","Voltage-gated ion channel"
,"Nuclear receptor","Cytochrome P450",Oxidoreductase,Hydrolase,Transferase,Reader,"Family A G protein-coupled receptor",Kinase,"Electrochemical transporter","Potassium channels","Nuclear hormone recep
tor subfamily 1","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 1","Voltage-gated sodium channel","Methyl-lysine/arginine binding protein","Small molecule re
ceptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Voltage-
gated potassium channel","Cytochrome P450 family 1A","Tudor domain","Monoamine receptor","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Two-pore domain potassium channel","SL
C03 and SLC07 families of heteromeric amino acid transporters (HATs)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","CMGC pro
tein kinase MAPK family","SLC07 Cationic amino acid transporter/glycoprotein-associated family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","3.2.1.- Glyc
osidases","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Potassium channels","1F. Retinoic acid-related orphans","CYP3 family","Transient Receptor Potential channels","CYP
1 family","Voltage-gated sodium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter
 transporter family","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","Two P domain potassium channels","SLC7 family","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"DNA Repair","Cell Cycle","Developmental Biology","Immune System","Muscle contraction","Transport of small molecules",Disease,"Metabolis
m of RNA","Signal Transduction","Potassium Channels","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Nervous system developm
ent","Cytokine Signaling in Immune system","Cardiac conduction","Biological oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism",
"Metabolism of non-coding RNA","Signaling by GPCR","Signaling by Rho GTPases","Metabolism of amino acids and derivatives","Innate Immune System","Disorders of transmembrane transporters","SLC-mediated
 transmembrane transport","Ca2+ activated K+ channels","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","G1/S DNA Damage Checkpoin
ts","Mitotic G1 phase and G1/S transition","Axon guidance","M Phase","Signaling by Interleukins","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Glucose metabolism","Plasm
a lipoprotein clearance","Diseases of carbohydrate metabolism","snRNP Assembly","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Rho GTPase cycle","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","SLC transporter disorders","Phase 1 - inactivation of fast Na+ channels","Tandem pore domain potassium channels","Transport of inorganic cations
/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Depen
dent G1/S DNA damage checkpoint","G1/S Transition","Netrin-1 signaling","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","L1CAM interact
ions",Glycolysis,"LDL clearance","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive SLC6A2 causes orthostatic intolerance (OI)","TWIK related potassium channel (TREK)","Amino acid transport across the plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosyn
thesis of maresins","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Role of second messengers in netrin-1 signaling","M
itotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Interaction between L1 and Ankyrins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Biosynthe
sis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Nuclear Envelope (NE) Reassemb
ly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP
 kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNK10,KCNK2,KCNK4,KCNN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SLC7A11}

> <broad_moa>
{"glutamate inhibitor"}

> <synonyms>
{riluzole,1744-22-5,1744225,Rilutek,2-Amino-6-(trifluoromethoxy)benzothiazole,2Amino6(trifluoromethoxy)benzothiazole,6-(trifluoromethoxy)benzo(d)thiazol-2-amine,6(trifluoromethoxy)benzo(d)thiazol2amin
e,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine","6(trifluoromethoxy)1,3benzothiazol2amine",RP-54274,RP54274,2-amino-6-trifluoromethoxybenzothiazole,2amino6trifluoromethoxybenzothiazole,2-Benzothiazo
lamine,2Benzothiazolamine,6-(trifluorome,6(trifluorome,T0349,1505348,Riluzole,RILUZOLE}

> <pdid>
PD000919

> <targets>
{GABA Receptor,Sodium Channel}

> <classes>
{anticonvulsant,glutamate release inhibitor,anti-ALS,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -1.7616   -9.1692    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 N   0  0
    5.0949   -8.1338    0.0000 C   0  0
    6.5913   -8.0187    0.0000 C   0  0
    7.4399   -9.2566    0.0000 C   0  0
    8.9357   -9.1438    0.0000 C   0  0
    9.7813  -10.3827    0.0000 C   0  0
    9.1313  -11.7345    0.0000 C   0  0
    7.6355  -11.8474    0.0000 C   0  0
    6.7899  -10.6085    0.0000 C   0  0
    9.9774  -12.9741    0.0000 C   0  0
    9.3269  -14.3257    0.0000 C   0  0
   10.8224  -14.2134    0.0000 C   0  0
   11.4740  -12.8620    0.0000 C   0  0
   12.1245  -11.5104    0.0000 O   0  0
   12.3197  -14.1009    0.0000 O   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 18 33  1  0
 33 34  1  0
 34 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18019

> <plate>
PLATE 005

> <well>
K3

> <supplier_cmpd_name>
Bilastine

> <ctcr_id>
11287

> <supplier_cmpd_id>
T4250

> <smiles>
CCOCCn1c(nc2ccccc12)C1CCN(CCc2ccc(cc2)C(C)(C)C(O)=O)CC1

> <pd_targets>
{HRH1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Bilastine,202189-78-4,202189784,UNII-PA1123N395,UNIIPA1123N395,C28H37N3O3,PA1123N395,Bilaxten,Ilaxten,"Bilastine (INN)",Bilastinum,Bilatex,"Bilanoa (TN)",Bilastine/Bilastinum,"Bilastine (JAN/INN)",DS
STox_CID_31467,DSSToxCID31467,DSSTox-CID-31467,"DSSTox CID 31467",DSSTox_RID_97352,DSSToxRID97352,DSSTox-RID-97352,"DSSTox RID 97352",DSSTox_GSID_57678,DSSToxGSID57678,DSSTox-GSID-57678,"DSSTox GSID 5
7678",SCHEMBL991810,CHEMBL1,T4250}

> <pdid>
PD012754

> <targets>
{H1 receptor,Histamine Receptor}

> <classes>
{Immunology/Inflammation,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{185460}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   17.8534   -2.6232    0.0000 Cl  0  0
   16.5544   -1.8732    0.0000 C   0  0
   16.5544   -0.3732    0.0000 C   0  0
   15.2554    0.3768    0.0000 C   0  0
   13.9563   -0.3732    0.0000 C   0  0
   12.6550    0.3745    0.0000 C   0  0
   11.3563   -0.3777    0.0000 C   0  0
   10.0550    0.3700    0.0000 C   0  0
    8.7564   -0.3823    0.0000 C   0  0
    8.7576   -1.8831    0.0000 N   0  0
    7.5465   -2.7464    0.0000 C   0  0
    8.0141   -4.1716    0.0000 C   0  0
    9.5141   -4.1673    0.0000 N   0  0
    9.9735   -2.7395    0.0000 C   0  0
   10.0493    1.8708    0.0000 S   0  0
    8.7472    2.6171    0.0000 C   0  0
    8.7393    4.1171    0.0000 C   0  0
   10.0344    4.8739    0.0000 Cl  0  0
    7.4364    4.8604    0.0000 C   0  0
    6.1413    4.1036    0.0000 C   0  0
    6.1491    2.6036    0.0000 C   0  0
    7.4520    1.8604    0.0000 C   0  0
    7.4598    0.3604    0.0000 Cl  0  0
   13.9563   -1.8732    0.0000 C   0  0
   15.2554   -2.6232    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18020

> <plate>
PLATE 005

> <well>
K4

> <supplier_cmpd_name>
Butoconazole nitrate

> <ctcr_id>
2471

> <supplier_cmpd_id>
T1438

> <smiles>
O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <pd_targets>
{L3MBTL1,AMPC,ERG11}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Hydrolase,"Cytochrome P450","Methyl-lysine/arginine binding protein","Cytochrome P450 family 51","MBT domain","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW40,"BUTOCONAZOLE NITRATE",64872-77-1,64872771,Femstat,Gynomyk,Gynazole-1,Gynazole1,RS-35887,RS35887,"Butoconazole (nitrate)","Butaconazole nitrate",CHEBI:3241,Mycelex-3,Mycelex3,RS-35887-00-10-3
,RS3588700103,Exelgyn,"Femstat One",1-(4-(4-chlorophenyl)-2-(2,1(4(4chlorophenyl)2(2,6-dichlorophenyl)sulfanylbutyl)imidazo,6dichlorophenyl)sulfanylbutyl)imidazo,T1438,Prestw-408,"Butoconazole nitrate
"}

> <pdid>
PD001266

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{47471}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 28  0  0  0  0            999 V2000
   15.1894   -0.0057    0.0000 H   0  3
   12.6894   -0.0057    0.0000 H   0  3
   10.1894   -0.0057    0.0000 Cl  0  5
    7.6894   -0.0057    0.0000 Cl  0  5
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18021

> <plate>
PLATE 005

> <well>
K5

> <supplier_cmpd_name>
Hydroxyzine dihydrochloride

> <ctcr_id>
4800

> <supplier_cmpd_id>
T2200

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{KMT2A,MEN1,NS1,CYP3A4,ENV,ALD,ALOX15,HIF1A,FFP,HSD17B10,MAPT,TGR,AMPC,HRH1,DRD2,ADRA1A,ADRA1B,ADRA1D,ABCB11,HTR2A,SLCO1B1,SLCO1B3,KCNH2,CYP2D6}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Enzyme,"Surface antigen","Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Ion channel",Reader,"Cytochrome P450",Oxidored
uctase,Protease,Transferase,Hydrolase,"Family A G protein-coupled receptor","Primary active transporter","Electrochemical transporter","Voltage-gated ion channel",Bromodomain,"Cytochrome P450 family 3
","Cysteine protease","Small molecule receptor (family A GPCR)","ATP-binding cassette","SLC superfamily of solute carriers","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3A",
"Cysteine protease CA clan","Monoamine receptor","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochro
me P450 3A4","Cysteine protease C1A family","Histamine receptor","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Vol
tage-gated ion channels","CYP3 family",Lipoxygenases,"Histamine receptors","Dopamine receptors","ABCB subfamily","5-Hydroxytryptamine receptors","SLCO family of organic anion transporting polypeptides
","Potassium channels","CYP2 family: drug metabolising subset","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Neuronal System","Signal Transduction","Muscle contraction","Metabolism of lipids","Cellular responses to stress","Metabolism of amino acids and d
erivatives","Transmission across Chemical Synapses","Signaling by GPCR","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to h
ypoxia","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Metabolism of steroids","Phase 3 - rapid repolarisation","Phase 
I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA
 receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Biosynthesis 
of DPAn-3 SPMs","Post NMDA receptor activation events","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile acids and salts",Xenobiotics,"Biosynthesis of maresi
n-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Histamine receptors","Dopamine receptors","Synthesis of bile acids and bile salts via 
7alpha-hydroxycholesterol","Serotonin receptors","CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{antihistamine}

> <synonyms>
{"Hydroxyzine dihydrochloride",2192-20-3,2192203,"Hydroxyzine hydrochloride","Hydroxyzine 2HCl",Orgatrax,"Hydroxyzine Hcl","Hydroxyzine (dihydrochloride)",MFCD00058200,UNII-5AQ4KXB9U4,UNII5AQ4KXB9U4,U
NII-GF8H55RPZ9,UNIIGF8H55RPZ9,5AQ4KXB9U4,GF8H55RPZ9,"2192-20-3 (2HCl)","2192203 (2HCl)",Arca,T2200,S4026,S4027,Prestw-133,"Flavoxate HCl"}

> <pdid>
PD009966

> <targets>
{AChR,"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{91513,24883432}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18022

> <plate>
PLATE 005

> <well>
K6

> <supplier_cmpd_name>
Norgestrel

> <ctcr_id>
619

> <supplier_cmpd_id>
T2597

> <smiles>
CC[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,6533-00-2,6533002,Spectrum_001019,Spectrum001019,Spectrum-001019,"Spectrum 001019",Spectrum2_001007,Spectrum2001007,Spectrum2-001007,"Spectrum2 001007",Spectrum3_000525,Spectrum3000525,Spe
ctrum3-000525,"Spectrum3 000525",Spectrum4_000454,Spectrum4000454,Spectrum4-000454,"Spectrum4 000454",Spectrum5_001236,Spectrum5001236,Spectrum5-001236,"Spectrum5 001236",BSPBio_002109,BSPBio002109,BS
PBio-002109,"BSPBio 002109",KBioGR_000868,KBioGR000868,KBioGR-000868,"KBioGR 000868",KBioSS_001499,KBioSS001499,KBioSS-001499,"KBioSS 001499",DivK1c_000608,DivK1c000608,DivK1c-000608,"DivK1c 000608",S
PECTRUM1500441,SPBio_001133,SPBio001133,SPBio-001133,"SPBio 001133",CHEMBL4571597,SCHEMBL14360765,CHEBI:91741,HMS501O10,KB,T1263,T2597,1500441,Levonorgestrel,Norgestrel,NORGESTREL}

> <pdid>
PD001660

> <targets>
{Reactive Oxygen Species}

> <classes>
{progestogen,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5702096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   10.1017   -3.0234    0.0000 H   0  3
    7.6017   -3.0234    0.0000 Cl  0  5
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
   -0.0047   -3.0016    0.0000 C   0  0
   -1.3041   -3.7511    0.0000 C   0  0
   -1.3046   -5.2511    0.0000 C   0  0
   -0.0059   -6.0016    0.0000 C   0  0
    1.2935   -5.2521    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  6 22  1  0
 22  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18023

> <plate>
PLATE 005

> <well>
K7

> <supplier_cmpd_name>
Antazoline hydrochloride

> <ctcr_id>
2294

> <supplier_cmpd_id>
T0092

> <smiles>
[H+].[Cl-].C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1

> <pd_targets>
{IMPA1,HRH1,TSHR,CYP1A2,LMNA,KMT2A,LEF,CYP2D6,TAAR1,HIF1A,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450",Reader,Protease,Eraser,"Small molecu
le receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Metallo protease","Cytochrome P450 family 2","Lysine demethylase","Monoamine receptor","Glycohor
mone receptor","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 2D","Jumonji domain-containing","Histamine receptor","Cytochrome P450 1A1","Metallo protease M34 family",
"Cytochrome P450 2D6","Trace amine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Inositol phosphate turnover","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Inositol monophosphatase","Histamine receptors","Glycoprotein hormone re
ceptors","CYP1 family","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","Trace amine receptor","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Inositol phosphate metabolism","Signaling by GPCR","Infectious diseas
e","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cellular responses to stress","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Leishmania infection","Phase I
 - Functionalization of compounds","M Phase","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Class A/1 (Rhodopsin-like receptors)","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","RUN
X1 regulates genes involved in megakaryocyte differentiation and platelet function","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{antihistamine}

> <synonyms>
{REGIDforCID17275,REGID-for-CID-17275,"REGID for CID 17275","Antazoline hydrochloride",2508-72-7,2508727,"Antazoline HCl","Antazoline (hydrochloride)","2-(N-Benzylanilinomethyl)-2-imidazoline hydrochl
oride","2(NBenzylanilinomethyl)2imidazoline hydrochloride",UNII-FP8Q8F72JH,UNIIFP8Q8F72JH,N-benzyl-N-(4,NbenzylN(4,5-dihydro-1H-imidazol-2-ylmethyl)anili,5dihydro1Himidazol2ylmethyl)anili,T0092,S4199,
Prestw-258}

> <pdid>
PD002471

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{17275,657291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    2.5261   -5.7047    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18024

> <plate>
PLATE 005

> <well>
K8

> <supplier_cmpd_name>
Dienogest

> <ctcr_id>
3140

> <supplier_cmpd_id>
T2577

> <smiles>
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N

> <pd_targets>
{PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"17-cyanomethyl-17-hydroxy-estra-4,9-dien-3-one","17cyanomethyl17hydroxyestra4,9dien3one","17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile","17Hydroxy3oxo19norpregna4,9diene21nitrile",STL451056,LS
-14797,LS14797,"(17-hydroxy-3-oxoestra-4,9-dien-17-yl)acetonitrile","(17hydroxy3oxoestra4,9dien17yl)acetonitrile","(17a)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile","(17a)17Hydroxy3oxo19norpre
gna4,9diene21nitrile",S1251,Dienogest}

> <pdid>
PD009046

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{13175121}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    5.1760   -2.6331    0.0000 C   0  0
    3.7495   -2.5262    0.0000 C   0  0
    2.9195   -3.5378    0.0000 N   0  0
    3.0587   -5.1795    0.0000 C   0  0
    4.4845   -5.3618    0.0000 C   0  0
    4.2384   -3.7678    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3806   -3.1372    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18025

> <plate>
PLATE 005

> <well>
K9

> <supplier_cmpd_name>
Mequitazine

> <ctcr_id>
3620

> <supplier_cmpd_id>
T4499

> <smiles>
C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35

> <pd_targets>
{RORC,NPSR1,MAPT,REP,HRH1,TPR,CYP2D6}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Nuclear receptor","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Nuclear hormone receptor subfamily 1",
"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Monoamine receptor","Nuclear hormo
ne receptor subfamily 1 group F member 3","Neuropeptide receptor","Histamine receptor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Anti-infective targets","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Viral protein targe
ts","Histamine receptors","Coronavirus (CoV) proteins",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Neuronal System","Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","G
eneric Transcription Pathway","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","GPCR ligand binding","Transcriptional regulation by RUNX3"
,"Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cel
l Migration","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","SARS-CoV-2 Genome Replication and Transcription","Amine ligand-binding recepto
rs","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-2 genome","Histamine receptors",Metabolism,"Biological oxidations",
"Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{mequitazine,29216-28-2,29216282,Metaplexan,Primalan,Virginan,Mircol,Instotal,Vigigan,(R)-(+)-Mequitazine,(R)(+)Mequitazine,"Mequitazina (Spanish)",Mequitazina,"Mequitazinum (INN-Latin)","Mequitazinum
 (INNLatin)","Mequitazina (INN-Spanish)","Mequitazina (INNSpanish)",10-(1-Azabicyclo(2.2.2)oct-3-ylmethyl)-10H-phenothiazin,10(1Azabicyclo(2.2.2)oct3ylmethyl)10Hphenothiazin,T4499,NSC303612,"NSC 30361
2",Mequitazine,"LM 209"}

> <pdid>
PD009826

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7105   -0.7713    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18026

> <plate>
PLATE 005

> <well>
K10

> <supplier_cmpd_name>
Norethindrone

> <ctcr_id>
3254

> <supplier_cmpd_id>
T1514

> <smiles>
C[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,ABCB11,SHBG,AR,ESR1,ESR2,SLC6A4,NR3C1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Secreted protein","Nuclear receptor","Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 3","ATP-binding cassette","SLC 
superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C
 member 1"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Steroid hormone receptors","ABCB subfamily","SLC6 neurotransmitter t
ransporter family","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Neuronal System","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription","Transmissio
n across Chemical Synapses",SUMOylation,"Metabolism of steroids","Generic Transcription Pathway","Neurotransmitter clearance","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metab
olism","Transcriptional regulation by RUNX2","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","FOXO-mediated transcription","SUMOylation of intracellular receptors",
"Synthesis of bile acids and bile salts","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and 
neuronal genes","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{C20H26O2,Spectrum_001011,Spectrum001011,Spectrum-001011,"Spectrum 001011",Spectrum2_001066,Spectrum2001066,Spectrum2-001066,"Spectrum2 001066",Spectrum3_000521,Spectrum3000521,Spectrum3-000521,"Spect
rum3 000521",Spectrum4_000079,Spectrum4000079,Spectrum4-000079,"Spectrum4 000079",Spectrum5_001198,Spectrum5001198,Spectrum5-001198,"Spectrum5 001198",delta-5(6)-Norethindrone,delta5(6)Norethindrone,B
SPBio_002101,BSPBio002101,BSPBio-002101,"BSPBio 002101",KBioGR_000637,KBioGR000637,KBioGR-000637,"KBioGR 000637",KBioSS_001491,KBioSS001491,KBioSS-001491,"KBioSS 001491",MLS001304093,DivK1c_000553,Div
K1c000553,DivK1c-000553,"DivK1c 000553",SPECTRUM1500437,SPBio_001052,SPBio001052,SPBio-001052,"SPBio 001052",CHEMBL2136460,CHEBI:91679,1500437,NORETHINDRONE}

> <pdid>
PD001834

> <targets>
{}

> <classes>
{progestogen}

> <pubchem_cids>
{5702093}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
   -0.0020    3.0008    0.0000 C   0  0
   -1.3030    3.7490    0.0000 C   0  0
   -2.6024    2.9995    0.0000 C   0  0
   -3.9012    3.7500    0.0000 C   0  0
   -3.9006    5.2500    0.0000 C   0  0
   -2.6013    5.9995    0.0000 C   0  0
   -1.3026    5.2491    0.0000 C   0  0
    1.2969    3.7525    0.0000 C   0  0
    2.5983    3.0066    0.0000 C   0  0
    3.8951    3.7606    0.0000 C   0  0
    3.8905    5.2606    0.0000 C   0  0
    2.5891    6.0066    0.0000 C   0  0
    1.2924    5.2526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18027

> <plate>
PLATE 005

> <well>
K11

> <supplier_cmpd_name>
Stugeron

> <ctcr_id>
3036

> <supplier_cmpd_id>
T0903

> <smiles>
C1CN(CCN1C\C=C\c2ccccc2)C(c3ccccc3)c4ccccc4

> <pd_targets>
{CHRM1,CYP3A4,MAPK1,ABCB11,ALDH1A1,ADRA1A,NPSR1,GAA,HRH4,ADRA1B,LMNA,HIF1A,GMNN,ESR2,SCN1A,SCN2A,SCN3A,NFO,ADRA2A,DRD3,HTR1A,HTR2B,SLC6A4,CHRM5,OPRM1,DRD2,SIGMAR1,CHRM3,ADRA2C,SLC6A2,HRH1,HTR2A,ADRA1D
,ADRA2B,CHRM4,SLC6A3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNA1G,CACNA1H,CACNA1I,DRD1,DRD5,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Other nuclear protein","Transcription factor","Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Primary acti
ve transporter",Oxidoreductase,Hydrolase,Protease,"Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Pro
tein Kinase","ATP-binding cassette","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 3","Voltage-gated sodium channel","SLC superfamily of solute carriers","V
oltage-gated calcium channel","Monoamine receptor","Cytochrome P450 family 3A","CMGC protein kinase group","ABCB subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Nuclea
r hormone receptor subfamily 3 group A","SLC06 neurotransmitter transporter family","Acetylcholine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Adrenergic receptor","Neuropeptide
 receptor","Histamine receptor","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","Dopamine receptor","Serotonin receptor","Opioid receptor","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","3.2.1.- Glycosi
dases","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","CYP3 family","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","ABCB subfamily",Adrenoceptors,"Neuropeptide S receptor","Histamine receptors","Steroid hormone receptors","Dopamine receptors","5-Hydroxytryptamine receptors","SLC6 neurotransmitt
er transporter family","Opioid receptors","Voltage-gated calcium channels","Mitogen-activated protein kinases (MAP kinases)","3A. Estrogen receptors","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Cell Cycle","Cellular responses to external stimuli","Neuronal System","Developmental Biology","Signaling by GPCR","Metabolism of lipids","In
nate Immune System","Biological oxidations","Infectious disease","Diseases of metabolism",Mitotic,"Cellular responses to stress","Intracellular signaling by second messengers","Transmission across Che
mical Synapses","Disorders of transmembrane transporters","Nervous system development","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","
Metabolism of steroids","Phase I - Functionalization of compounds","Leishmania infection","Diseases of carbohydrate metabolism","M Phase","Cellular response to hypoxia","Mitotic G1 phase and G1/S tran
sition","PIP3 activates AKT signaling","Neurotransmitter clearance","GPCR downstream signalling","SARS-CoV Infections","SLC transporter disorders","Axon guidance","Class A/1 (Rhodopsin-like receptors)
","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Ethanol oxidation","Leishmania parasite growth and survival","Glycogen storage diseases
","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","Negative regulation of the PI3K/AKT network","Serotonin clearance from 
the synaptic cleft","G alpha (i) signalling events","Potential therapeutics for SARS","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (P
KDYS)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile acids and bile salts","Anti-i
nflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Activation of the pre-replicative complex",PI5P,"PP2A and IER3 Regulate PI3K/
AKT Signaling","Opioid Signalling","NCAM1 interactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7al
pha-hydroxycholesterol",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Dopamine receptors","Serotonin receptors","G-p
rotein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{cinnarizine,Stugeron,298-57-7,298577,Dimitronal,Stutgin,Dimitron,Folcodal,Midronal,Mitronal,Stutgeron,Glanil,Labyrin,Lazeta,Marisan,Toliman,Sepan,Cinazyn,Cinnarizinum,Aplactan,Cinarizina,Cinnageron,C
erepar,Piperazine,1-(diphenylmethyl)-4-(3-phenyl-,1(diphenylmethyl)4(3phenyl,T0903,Prestw-278,Cinnarizine}

> <pdid>
PD002810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1547484}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18028

> <plate>
PLATE 005

> <well>
K12

> <supplier_cmpd_name>
Tamoxifen

> <ctcr_id>
8278

> <supplier_cmpd_id>
T6906

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3

> <pd_targets>
{KDM4E,RORC,TP53,CYP3A4,ESR2,NFKB1,HIF1A,CYP2C19,CYP2D6,GMNN,CYP1A2,TSHR,ALDH1A1,LEF,BLM,ESR1,HTT,THPO,NFO,PMP22,MAPK1,LMNA,HSD17B10,FFP,KMT2A,MEN1,L3MBTL1,CYP2C9,SKA,ADRA1A,ABCB1,CYP2B6,SIGMAR1,REP,G
PER1,EBP,AR,LUXR,MAPT,FTL,BDKRB2,EBPL,DHCR7,AMPC,KCNH2,PGR,ESRRG,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,PRKCI,PRKD1,PRKD3,ERG2,PPP3CA,AOX1,CYP2C8,TBXAS1,HTR1A,MTOR,ADORA1,ADORA3,MC3R,MC5R,CHR
M3,OPRK1,HTR6,ABCB11,SLC6A3,CHRM1,FYN,ERBB2,LCK,ADRA1D,ADRB3,PTGS1,CHRM2,CHRM5,OPRM1,SLC6A4,TACR2,ADORA2A,DRD3,DRD4,CHRM4,OPRD1,HTR2C,TACR1,ADRA2B,HTR2A,ADRA2A,ADRB1,HRH2,HTR2B,SLC6A2,MC4R,ESRRA,DRD2,
EGFR,SHBG,MAPK8}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Membrane receptor","Other nuclear protein",Transporter,"Ion channel","Secreted protein",Eraser,"
Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Protease,Hydrolase,Kinase,Transferase,Reader,"Primary active transporter",Isomerase,"Voltage-gated ion channel"
,Phosphatase,"Electrochemical transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Cyt
ochrome P450 family 1","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Cysteine protease",Bromodomain,"Methyl-lysine/arginine binding protein","Small molecule receptor (family 
A GPCR)","ATP-binding cassette","Potassium channels","Protein Phosphatase","Cytochrome P450 family 5","SLC superfamily of solute carriers","Jumonji domain-containing","Nuclear hormone receptor subfami
ly 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Me
tallo protease MAE clan","CMGC protein kinase group","Cysteine protease CA clan","MBT domain","Monoamine receptor","ABCB subfamily","Cytochrome P450 family 2B","Lipid-like ligand receptor (family A GP
CR)","Nuclear hormone receptor subfamily 3 group C","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 3 group B","AGC protein kinase group"
,"Serine/threonine protein phosphatase","Cytochrome P450 family 5A","Atypical protein kinase group","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein k
inase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochr
ome P450 1A1","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Cysteine protease C1A family","Cytochrome P450 2C9","Adrenergic r
eceptor","Cytochrome P450 2B6","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 3 group C member 4","Bradykinin receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuc
lear hormone receptor subfamily 3 group B member 3","AGC protein kinase PKC family","Cytochrome P450 2C8","Cytochrome P450 5A1","Serotonin receptor","Atypical protein kinase PIKK family","Adenosine re
ceptor","Melanocortin receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Neurokinin receptor","Dopamine receptor","Histami
ne receptor","Nuclear hormone receptor subfamily 3 group B member 1","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kina
se SrcA","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Ion channels","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)",
"ATP-binding cassette transporter family","Sigma receptors","Anti-infective targets","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","Eicosanoid turnover","1.14
.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"ABCB subfamily","Viral protein targets","G protein-coupled estrogen receptor","Bradykinin receptors","Potassium channels","3B. Estrogen-related 
receptors",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Adenosine receptors","Melanocortin receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","SLC6 neurotr
ansmitter transporter family","Receptor kinases",Cyclooxygenase,"Tachykinin receptors","Dopamine receptors","Histamine receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinas
es)","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK
: Tyrosine kinase","ERK subfamily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","JNK subfamily","Src family","Type I RTKs: ErbB (epidermal growth factor)
 receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,"Signal Transduction","Immune System","Cellular responses to external stimuli",Disease,"DNA Repair",Hemostasis,"Developmental Biology","Neuro
nal System","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Intracellular signaling by sec
ond messengers","Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Platelet activation","signal
ing and aggregation","Nervous system development","Innate Immune System","Metabolism of amino acids and derivatives","Signaling by GPCR","Abacavir transport and metabolism","Transmission across Chemic
al Synapses","Membrane Trafficking","Cardiac conduction","Metabolism of vitamins and cofactors","Disorders of transmembrane transporters","Post-translational protein modification","Generic Transcripti
on Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Signaling by Interleukins","Cellular response to hypoxia","Phase I
 - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Leishmania infection","Uptake and actions of bacterial toxins","Homology Directed Repair","Platelet Aggregation (Plug Formati
on)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","M Phase","Branched-chain amino acid catabolism","GPCR ligand binding","Abacavir transmembrane trans
port","SARS-CoV Infections","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Phase 3 - rapid repolarisation","GPCR down
stream signalling","Metabolism of water-soluble vitamins and cofactors","SLC transporter disorders","HIV Infection","Axon guidance","Fatty acid metabolism","Neurotransmitter clearance",SUMOylation,"Tr
anscriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Interleukin-1 family signaling","Oxygen-
dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","G1/S Transition","Leishmania parasite growth and survival","Ethanol oxidation","Uptak
e and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Transcriptional Regulation by MECP2","Toll Like R
eceptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Potential therapeutics for SARS","SARS-CoV-1 Infection","Cholest
erol biosynthesis","Transcriptional regulation by RUNX2","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Nuclear Receptor transcription pathway","G alpha 
(i) signalling events","Vitamins B6 activation to pyridoxal phosphate","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV 
factors","Semaphorin interactions","Arachidonic acid metabolism","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylate target proteins","Defective SLC6A2 causes orthostatic intolera
nce (OI)","G alpha (q) signalling events","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/AKT S
ignaling","Interleukin-1 signaling",Xenobiotics,"Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (
HRR)","RUNX1 regulates estrogen receptor mediated transcription","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Regulation of TP53 Activ
ity","Amine ligand-binding receptors","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Cholesterol biosynthesis via desmosterol","RUNX2 regulates bone development"
,"Post NMDA receptor activation events","Opioid Signalling",Eicosanoids,"Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Synthesis of bile acids and bile sal
ts","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SUMOylation of intracellular receptors","
Regulation of RUNX2 expression and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation",
"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","MAP kinase
 activation","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation",Adrenoceptors,"Replication of the SARS-CoV-1 genome","RUNX2 regulates osteoblast differentiation","Act
ivation of AMPK downstream of NMDARs","DARPP-32 events","Serotonin receptors","Regulation of TP53 Expression and Degradation","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Synthesis o
f bile acids and bile salts via 7alpha-hydroxycholesterol","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","G-protein activation","Tachykinin receptors bind tachykinins","Dopamine receptors","EGFR Transactivation by Gastrin","Autodegradation of the E3 ubiquitin li
gase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP5
3 Degradation","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{EBP,ESR1,ESR2,GPER1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCI,PRKCQ,PRKCZ}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{tamoxifen,10540-29-1,10540291,trans-Tamoxifen,transTamoxifen,Crisafeno,Diemon,Tamoxifene,Soltamox,Tamoxifeno,Tamoxifenum,"Tamoxifene (INN-French)","Tamoxifene (INNFrench)","Tamoxifenum (INN-Latin)","
Tamoxifenum (INNLatin)","Tamoxifeno (INN-Spanish)","Tamoxifeno (INNSpanish)","1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene","1pbetaDimethylaminoethoxyphenyltrans1,2diphenylbut1ene",1
-p,1p,T6906,T5648,"HY- 13757A",Tamoxifen,Tamoxifen}

> <pdid>
PD002854

> <targets>
{Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{2733526}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
   11.5023   -3.0060    0.0000 H   0  3
    9.0023   -3.0060    0.0000 Cl  0  5
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18029

> <plate>
PLATE 005

> <well>
K13

> <supplier_cmpd_name>
Orphenadrine hydrochloride

> <ctcr_id>
28

> <supplier_cmpd_id>
T1308

> <smiles>
[H+].[Cl-].CN(C)CCOC(c1ccccc1)c2ccccc2C

> <pd_targets>
{KCNH2,NPSR1,LMNA,PMP22,KDM4E,AMPC,HRH1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP2C19,CYP2D6,HRH2,CHRM1,CHRM3,HTR2A,HTR2B,HTR2C,SLC6A4,SLC22A2,SLC47A1,CHRM4,CHRM5,ADRA2A,SLC22A1,CHRM2,ADRA2B
,SLC6A2,HTR6,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other nuclear protein","Unclassified protein","Epigenetic regulator",Enzyme,Transporter,"Voltage-gated ion channel","Family A G protein-coupled receptor",Eraser,Hyd
rolase,"Ligand-gated ion channel","Cytochrome P450","Electrochemical transporter","Potassium channels","Peptide receptor (family A GPCR)","Lysine demethylase","Small molecule receptor (family A GPCR)"
,"Ionotropic glutamate receptor","Cytochrome P450 family 2","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cytochrome P450 family 3","Voltage-gated potassium channel","Short pept
ide receptor (family A GPCR)","Jumonji domain-containing","Monoamine receptor","NMDA receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","SLC2
2 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Cytochrome P450 family 3A","Neuropeptide receptor","Histamine receptor","Cytochrome P45
0 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","Ligand-g
ated ion channels","Potassium channels","Neuropeptide S receptor","1.14.11.- Histone demethylases","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)",
"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters",Adrenoce
ptors,"Ionotropic glutamate receptors","Voltage-gated sodium channels","CYP3 family","Voltage-gated potassium channels","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Cell Cycle","Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Transport of small molecules","Cardiac conduction","Infectious disease",Mitotic,"
Nervous system development","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Metabo
lism of lipids","Phase 3 - rapid repolarisation","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Phase I - Functionalization of
 compounds","Neurotransmitter clearance","Transport of bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)
","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthostatic intolerance (OI)","Activ
ation of NMDA receptors and postsynaptic events","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Amine 
ligand-binding receptors",Xenobiotics,"Organic cation transport","Post NMDA receptor activation events","Assembly and cell surface presentation of NMDA receptors","Interaction between L1 and Ankyrins"
,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","
Serotonin receptors",Adrenoceptors,"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformati
on","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{AKOS015909563,"Orphenadrine hydrochloride",341-69-5,341695,"Orphenadrine HCl",Disipal,Mephenamin,Mebedrol,Mephenamine,"Orphenadrine (hydrochloride)",Brocadisipal,"Mephenamin hydrochloride","Orfenadri
n hydrochloride","Mephenamine hydrochloride",Mefe,SAM002264628,Prestw-239,CPD000058999}

> <pdid>
PD009762

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657244,9568,49852363}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  2  0
 29 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18030

> <plate>
PLATE 005

> <well>
K14

> <supplier_cmpd_name>
4-Hydroxytamoxifen

> <ctcr_id>
8217

> <supplier_cmpd_id>
T6743

> <smiles>
CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3

> <pd_targets>
{FFP,NPSR1,MAPT,ESR1,ESR2,PGR,ESRRB,ESRRG,PLD2,AR,LMNA,KMT2A,MEN1,FTL,PLD1,RORC,KDM4E,ESRRA,TP53,CYP3A4,LEF,HIF1A,ALDH1A1,GPER1,REP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Other nuclear protein","Epigenetic regulator","Unclassified protein",Transferase,"Family A G protein-coupled receptor","Nu
clear receptor",Hydrolase,Reader,Eraser,"Cytochrome P450",Protease,Oxidoreductase,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3",Bromodomain,"Nuclear hormone receptor subfam
ily 1","Lysine demethylase","Cytochrome P450 family 3","Metallo protease","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group
 A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 3A"
,"Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A 
member 2","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone recep
tor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 3A4","Metallo protease M34 family","S
teroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Glycerophospholipid turnover","Chromatin modifying enzymes","Cytochrome P450","Neuropeptide S receptor","Steroid hormone r
eceptors","3B. Estrogen-related receptors","Phosphatidylcholine-specific phospholipase D","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","CYP3 family","G protein-coupled estrogen
 receptor","3A. Estrogen receptors","3C. 3-Ketosteroid receptors","Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Neuronal System","Gene expression (Transcription)","Signal Transduction","Metabolism of proteins",Metabolism,"Cell Cycle","Vesicle-mediated transport","Cellular responses to external stimuli
","Infectious disease","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Post-translational protein modification","Metabolism of
 lipids",Mitotic,"Membrane Trafficking","Cell Cycle Checkpoints","Cellular responses to stress","Biological oxidations","Signaling by GPCR","Leishmania infection","Neurotransmitter receptors and posts
ynaptic signal transmission","Generic Transcription Pathway","PIP3 activates AKT signaling",SUMOylation,"Phospholipid metabolism","M Phase","trans-Golgi Network Vesicle Budding","G1/S DNA Damage Check
points","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Phase I - Functionalization of compounds","GPCR ligand bind
ing","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","SUMO E3 ligas
es SUMOylate target proteins","Nuclear Receptor transcription pathway","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Golgi Associated Vesic
le Biogenesis","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Oxygen-dependent proline hyd
roxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activa
tion events","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","SUMOylation of intracellular receptors","Synthesis of PA","RUNX2 regulates bon
e development","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Regulation of RUNX2 expression and activity","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","
Peptide ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE
) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","SARS-CoV Infections","SARS
-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"selective estrogen receptor modulator (SERM)"}

> <synonyms>
{HYDROXYTAMOXIFE,Afimoxifene,68392-35-8,68392358,(Z)-4-(1-(4-(2-(Dimethylamino)ethoxy)-phenyl)-2-phenylbut-1-en-1-yl)phenol,(Z)4(1(4(2(Dimethylamino)ethoxy)phenyl)2phenylbut1en1yl)phenol,68047-06-3,68
047063,(Z)-4-(1-(4-(Dimethylaminoethoxy)phenyl)-2-phenyl-1-butenyl)phenol,(Z)4(1(4(Dimethylaminoethoxy)phenyl)2phenyl1butenyl)phenol,174592-47-3,174592473,(E/Z)-4-Hydroxytamoxifen,(E/Z)4Hydroxytamoxif
en,4-(1-(4-(2-(dimethylami,4(1(4(2(dimethylami,T6743,S7827,4-Hydroxytamoxifen}

> <pdid>
PD015621

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{63062}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 S   0  0
    0.0000   -3.8661    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.3852    1.9772    0.0000 O   0  0
   11.3852    0.4772    0.0000 C   0  0
   10.0859   -0.2724    0.0000 O   0  0
   12.6852   -0.2728    0.0000 C   0  0
   13.9852    0.4772    0.0000 C   0  0
   15.2851   -0.2728    0.0000 C   0  0
   15.2851   -1.7728    0.0000 O   0  0
   16.5844    0.4768    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  8  1  0
 22 18  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18031

> <plate>
PLATE 005

> <well>
K15

> <supplier_cmpd_name>
Ketotifen fumarate

> <ctcr_id>
4499

> <supplier_cmpd_id>
T0994

> <smiles>
CN1CCC(CC1)=C2c3ccccc3CC(=O)c4sccc24.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW37,"KETOTIFEN FUMARATE",34580-14-8,34580148,Zaditen,"Ketotifen hydrogen fumarate","HC 20,511 fumarate","Ketotifen (fumarate)","Ketotifen fumarate salt",UNII-HBD503WORO,UNIIHBD503WORO,"Ketotifen 
fumarate (Zaditor)",HBD503WORO,MLS000069701,C23H23NO5S,MFCD00079394,SMR000058,T0994,S2024,SAM001246984,1500668,Prestw-371,"Ketotifen fumarate","Ketotifen Fumarate",CPD000058462}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{antiasthmatic,"Neuronal Signaling"}

> <pubchem_cids>
{5282408}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -0.2670   -5.4825    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2133   -4.7099    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23  8  1  0
 23 24  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18032

> <plate>
PLATE 005

> <well>
K16

> <supplier_cmpd_name>
Hydroxyprogesterone

> <ctcr_id>
1348

> <supplier_cmpd_id>
T1429

> <smiles>
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{SERPINA6,LMNA,MAPT,PGR,BLM,AR,KMT2A,MEN1,SHBG,MAPK3,NFO,REP,SLC6A3,NR3C1,ADORA3}

> <pathway_gtopdb>
{"Secreted protein","Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Membrane receptor","Nuclear receptor",Reader,Kinase,Hydrolase,Tr
ansferase,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3",Bromodomain,"Protein Kinase","SLC superfamily of solute carriers","Small molecule r
eceptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear horm
one receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 1","Adenosine 
receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Anti-infective targets","SLC superfamily of solute carriers","G protein-coupled receptors","
Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","SLC6 neurotransmitter transporter family","Adenosine receptors","3C. 3-Ketosteroid receptors","Mitog
en-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","DNA Repair","Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Metabolism of lipids",Mitotic,"Transmission across Chemical Syn
apses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","Infectious disease","Disorders of transmembrane transporters","Signaling by GPCR","Metabolism of stero
ids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","SARS-CoV Infections","SLC tra
nsporter disorders","GPCR ligand binding","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination
 (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX2","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-2 Infection","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PK
DYS)","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","Glucocorticoid biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination
 (HRR)","RUNX2 regulates bone development","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","FOXO-mediated transcription of oxidative stress","metabolic a
nd neuronal genes","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","RUNX2 regulates o
steoblast differentiation","MAP kinase activation","Replication of the SARS-CoV-2 genome","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DN
A pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{17beta-Hydroxyprogesterone,17betaHydroxyprogesterone,17alpha-Hydroxyprogeoterone,17alphaHydroxyprogeoterone,604-09-1,604091,Spectrum_000380,Spectrum000380,Spectrum-000380,"Spectrum 000380",Spectrum2_
001219,Spectrum2001219,Spectrum2-001219,"Spectrum2 001219",Spectrum3_001758,Spectrum3001758,Spectrum3-001758,"Spectrum3 001758",Spectrum4_001785,Spectrum4001785,Spectrum4-001785,"Spectrum4 001785",Spe
ctrum5_000429,Spectrum5000429,Spectrum5-000429,"Spectrum5 000429",BSPBio_003496,BSPBio003496,BSPBio-003496,"BSPBio 003496",KBioGR_002331,KBioGR002331,KBioGR-002331,"KBioGR 002331",KBioSS_000860,KBioSS
000860,KBioSS-000860,"KBioSS 000860",SPECTRUM1701060,SPBio_001038,SPBio001038,SPBio-001038,"SPBio 001038",CHEMBL302529,MEG,T1429,1701060,Hydroxyprogesterone,HYDROXYPROGESTERONE}

> <pdid>
PD000437

> <targets>
{}

> <classes>
{progestagen}

> <pubchem_cids>
{6710628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -1.1309    0.0000 O   0  0
   10.3023   -2.6309    0.0000 C   0  0
    9.0030   -3.3804    0.0000 O   0  0
   11.6023   -3.3809    0.0000 C   0  0
   12.9023   -2.6309    0.0000 C   0  0
   12.9037   -1.1300    0.0000 C   0  0
   11.6051   -0.3792    0.0000 O   0  0
   14.2030   -0.3804    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18033

> <plate>
PLATE 005

> <well>
K17

> <supplier_cmpd_name>
Carbinoxamine Maleate Salt

> <ctcr_id>
1839

> <supplier_cmpd_id>
T2222

> <smiles>
CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3505-38-2,3505382,"3505 38 2","Carbinoxamine maleate salt",Lergefin,Ciberon,Clistin,Cliston,"p-Carbinoxamine maleate","pCarbinoxamine maleate","p Carbinoxamine maleate","Allergefon maleate","Paracarb
inoxamine maleate","Carbinoxamine hydrogen maleate",C20H23ClN2O5,CHEBI:31353,2,T2222,SAM002589920,1500161,Prestw-801,"Carbinoxamine Maleate Salt",CPD001496929,"CARBINOXAMINE MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{5282409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 48  0  0  1  0            999 V2000
    7.7794  -12.0195    0.0000 C   0  0
    6.9125  -12.5180    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0173    0.0000 C   0  0
    3.8845  -12.7677    0.0000 O   0  0
    6.0494  -12.5173    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    7.7880   -6.0101    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
   10.3802  -12.0271    0.0000 C   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9802  -12.0362    0.0000 C   0  0
   14.2776  -12.7907    0.0000 C   0  0
   15.5794  -12.0456    0.0000 N   0  0
    9.0755  -14.2734    0.0000 N   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
   10.3716  -16.5273    0.0000 C   0  0  2  0  0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   12.9637  -21.0352    0.0000 N   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2598  -23.2882    0.0000 N   0  0
   15.5622  -21.0405    0.0000 N   0  0
    9.0712  -17.2751    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18034

> <plate>
PLATE 005

> <well>
K18

> <supplier_cmpd_name>
Thymopentin

> <ctcr_id>
11311

> <supplier_cmpd_id>
T2598

> <smiles>
C(=O)(N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"immune response stimulator"}

> <synonyms>
{THYMOPENTIN,69558-55-0,69558550,TP-5,TP5,Arg-Lys-Asp-Val-Tyr,ArgLysAspValTyr,ORF-15244,ORF15244,"Thymopoietin 32-36","Thymopoietin 3236","L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-","LTyrosi
ne, LarginylLlysylLaaspartylLvalyl",UNII-O3Y80ZF13F,UNIIO3Y80ZF13F,Thymopoietin,Timunox,O3Y80ZF13F,Sintomodulina,"ORF 15244","Thymopentin,(S)",NCGC00166412-01,NCGC0016641201,RK,T2598,Thymopentin}

> <pdid>
PD014629

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{451417}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.3449   -4.1423    0.0000 H   0  3
    8.8449   -4.1423    0.0000 Cl  0  5
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.9200   -5.6276    0.0000 C   0  0
    6.3449   -5.1590    0.0000 C   0  0
    6.3397   -3.6591    0.0000 C   0  0
    4.9115   -3.2005    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18035

> <plate>
PLATE 005

> <well>
K19

> <supplier_cmpd_name>
Clemizole

> <ctcr_id>
3218

> <supplier_cmpd_id>
T1822

> <smiles>
[H+].[Cl-].Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <pd_targets>
{RORC,TRPC6,CYP2C19,PKM,CYP2C9,TRPC3,TRPC4,HMOX2,HIF1A,CYP2D6,CYP3A4,CYP1A2,TSHR,CHRM1,TRPC5,LMNA,HRH4,TRPC7}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytoch
rome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","2.7.1.40 Pyruvate kinases","Haem oxygenase","G protein-coupled receptors","1F. Retinoic ac
id-related orphans","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",
"Histamine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Immune System","Cellular responses to external stimuli",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcripti
on","Nervous system development","Biological oxidations","Metabolism of carbohydrates","Innate Immune System","Cellular responses to stress","Metabolism of lipids","Infectious disease","Signaling by G
PCR",Mitotic,"Generic Transcription Pathway","Axon guidance","Phase I - Functionalization of compounds","Glucose metabolism","Neutrophil degranulation","Cellular response to hypoxia","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","M Phase","Transcriptional regulation by RUNX3","Netrin-1 signaling","Cytochrome P450 - arranged by substrate ty
pe",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like recept
ors)","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Role of second messengers in netrin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Histamine receptors","Initiation of Nuclear E
nvelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"Clemizole hydrochloride",1163-36-6,1163366,"Clemizole HCl","Clemizole (hydrochloride)",UNII-85W6I13D8M,UNII85W6I13D8M,"1163-36-6 (HCl)","1163366 (HCl)","Clemizole hydrochloride (JAN)",MLS000120342,8
5W6I13D8M,Allercur,SMR000058430,DSSTox_CID_25136,DSSToxCID25136,DSSTox-CID-25136,"DSSTox CID 25136",DSSTox_RID_80695,DSSToxRID80695,DSSTox-RID-80695,"DSSTox RID 80695",DSS,T1822,T1822L,1505990,Prestw-
227,Clemizole,"CLEMIZOLE HYDROCHLORIDE"}

> <pdid>
PD013315

> <targets>
{HCV,HCV Protease,Histamine Receptor}

> <classes>
{H1-antihistamine,Anti-infection,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5309446,657327,14412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4768    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  1  0  0  0
   -2.4603    4.8674    0.0000 O   0  0
   -3.5120    5.9380    0.0000 C   0  0
   -3.1105    7.3833    0.0000 C   0  0
   -4.9646    5.5636    0.0000 O   0  0
   -0.5492    6.6304    0.0000 C   0  0
    0.9144    6.9591    0.0000 C   0  0
   -1.5653    7.7338    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10  4  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28  2  1  0
 28 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18036

> <plate>
PLATE 005

> <well>
K20

> <supplier_cmpd_name>
Farlutin

> <ctcr_id>
7024

> <supplier_cmpd_id>
T1261

> <smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{NR3C2,PGR,SHBG,AKR1C2,AR,NR3C1,ALDH1A1,ESR1,ESR2,AKR1C3,AKR1C1,LMNA,NPSR1,CYP3A4,ABCC4,ABCB11,HRH2,ABCB1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG
3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Other nuclear protein","Membrane receptor",Transporter,"Ion channel","Nuclear receptor",Protease,Oxidoreductase,"Family A G protein-coupled receptor"
,"Cytochrome P450","Primary active transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","ATP
-binding cassette","Small molecule receptor (family A GPCR)","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group A"
,"Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","ABCC subfamily","ABCB subfamily","Monoamine receptor","Nuclear hormone receptor subfamily 3 group C member 2","Cysteine protease 
C1A family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone rec
eptor subfamily 3 group A member 1","Neuropeptide receptor","Cytochrome P450 3A4","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Steroid hormone receptors",
"Prostaglandin synthases","Neuropeptide S receptor","CYP3 family","ABCC subfamily","ABCB subfamily","Histamine receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,Hemostasis,"Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription
","Biological oxidations",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Abacavir transport and metabolism",SUMOylation,"Metabolism of steroids","Generic Transcription
 Pathway","Phase I - Functionalization of compounds","M Phase","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Abacav
ir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Ethanol oxidation","Mi
totic Metaphase and Anaphase","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Platelet degranulation","Transcriptional regulation by RUNX1","SUMOylation of intracellular 
receptors","Synthesis of bile acids and bile salts","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Anti-inflamm
atory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates estrogen receptor mediated transcription","Synthesis of bile acids and bile salts via 24-hydroxychol
esterol","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Synthesis of bil
e acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"Medroxyprogesterone acetate",71-58-9,71589,"Medroxyprogesterone 17-acetate","Medroxyprogesterone 17acetate",Metigestrona,Provera,Farlutin,Gestapuran,Perlutex,Veramix,Methylacetoxyprogesterone,"Medro
xyacetate progesterone",Depo-Provera,DepoProvera,Depcorlutin,Deporone,Lutopolar,Nadigest,Prodasone,P,S2567,SAM002564220,CPD000653524}

> <pdid>
PD001874

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{6279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -0.4662   -9.6104    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18037

> <plate>
PLATE 005

> <well>
K21

> <supplier_cmpd_name>
JNJ-7777120

> <ctcr_id>
4407

> <supplier_cmpd_id>
T2232

> <smiles>
CN1CCN(CC1)C(=O)c2[nH]c3ccc(Cl)cc3c2

> <pd_targets>
{HRH4,HRH3,HRH1,HRH2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH4}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{NJ777712,JNJ-7777120,JNJ7777120,459168-41-3,459168413,"JNJ 7777120",1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine,1((5chloro1Hindol2yl)carbonyl)4methylpiperazine,UNII-4H1AU2V37X,UNII4H1AU2V
37X,(5-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone,(5chloro1Hindol2yl)(4methylpiperazin1yl)methanone,(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,4H1AU,T2232,S2905}

> <pdid>
PD010521

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{4908365}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.2920    3.9954    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -5.9204    4.2117    0.0000 O   0  0
   -8.0649    3.7919    0.0000 C   0  0
   -9.5280    4.1225    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 15 17  1  0
 17 18  3  0
 12 19  1  0
 19  7  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18038

> <plate>
PLATE 005

> <well>
K22

> <supplier_cmpd_name>
Mestranol

> <ctcr_id>
5063

> <supplier_cmpd_id>
T1579

> <smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1

> <pd_targets>
{PGR,LMNA,AR,RORC,CNR1,SLC6A4,ESR1,SLC6A2}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Membrane receptor",Transporter,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor sub
family 1 group F","Lipid-like ligand receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C 
member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 1 group F member 3","Cannabinoid receptor","Nuclear hormone receptor subfamily 3 group A member 1"
}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Steroid hormone receptors","1F. Retinoic acid-related orphans","Cannabinoid rece
ptors","SLC6 neurotransmitter transporter family","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Signal Transduction","Neuronal System",Disease,Mitotic,"RNA Polymerase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses","D
isorders of transmembrane transporters","M Phase","Generic Transcription Pathway","GPCR downstream signalling","Neurotransmitter clearance","SLC transporter disorders","Mitotic Metaphase and Anaphase"
,"Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","Defect
ive SLC6A2 causes orthostatic intolerance (OI)","Mitotic Anaphase","RUNX2 regulates bone development","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates estrogen receptor mediated t
ranscription","Nuclear Envelope (NE) Reassembly","RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW84,mestranol,72-33-3,72333,Norquen,Menophase,Devocin,Ovastol,"Ethynylestradiol 3-methyl ether","Ethynylestradiol 3methyl ether",Mestranolum,3-Methoxyethynylestradiol,3Methoxyethynylestradiol,EE(
sub3)ME,"Ethynylestradiol methyl ether",3-Methylethynylestradiol,3Methylethynylestradiol,EE3ME,3-O-Methylethynylestradiol,3OMethylethynylestradiol,"Compound 33355",In,SAM001246866,Prestw-846,CPD000059
128}

> <pdid>
PD001868

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0935   -6.1101    0.0000 C   0  0
    0.5570   -7.5366    0.0000 N   0  0
    2.0570   -7.5366    0.0000 N   0  0
    2.5205   -6.1100    0.0000 C   0  0
    3.9428   -5.6391    0.0000 C   0  0
    4.2459   -4.1700    0.0000 O   0  0
    5.0644   -6.6363    0.0000 N   0  0
    6.4891   -6.1645    0.0000 C   0  0
    7.6116   -7.1595    0.0000 C   0  0
    9.0346   -6.6851    0.0000 C   0  0
    9.3352   -5.2155    0.0000 N   0  0
    8.2128   -4.2204    0.0000 C   0  0
    6.7898   -4.6948    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18039

> <plate>
PLATE 005

> <well>
L3

> <supplier_cmpd_name>
AT7519

> <ctcr_id>
2199

> <supplier_cmpd_id>
T6205

> <smiles>
Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3

> <pd_targets>
{TLK1,TAOK2,TAOK3,CLK2,DYRK1B,CDK2,CDK7,CDK9,CCNA1,CCNA2,DMPK,CDK17,DCLK3,CDK16,TAOK1,CDK5,SLK,CDK3,DYRK2,DCLK2,CCND1,CDK4,CDK5R1,CDK11B,DYRK1A,CAMKK2,CILK1,CLK4,MAK,CDK14,CDK19,CDK13,MAPK7,GSK3B,CDK1
1A,MAPK15,CLK1,CDK18,CASK,CLK3,CCNY,CDKL2,GSK3A,CDKL5,CCND3,CDK6,CDK15,CCNB1,CDK1,CCNE1,CCNH,MNAT1,CDK10,CDK12,CDK20,CDK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","STE protein kinase group","CMGC protein kinase group","AGC protein kinase group","CAMK protein kinase group","Other protein kinase TLK fam
ily","STE protein kinase STE20 family","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","CAMK protein kinase DCAMK1 
family","Other protein kinase CAMKK family","CMGC protein kinase RCK family","CMGC protein kinase MAPK family","CMGC protein kinase GSK family","CMGC protein kinase CDKL family","STE protein kinase TA
O subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","AGC protein kinase GEK subfamily","CM
GC protein kinase PCTAIRE","CMGC protein kinase TAIRE subfamily","CMGC protein kinase CDK5 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase PITS
LRE subfamily","Other protein kinase Meta subfamily","CMGC protein kinase MAK","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","STE20 family","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulat
ed kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","DMPK family","DCAMKL family","RCK family","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","CA
SK family","Cyclin-dependent kinase-like (CDKL) family","Tousled-like kinase (TLK) family","TAO subfamily","Dyrk1 subfamily","CDK1 subfamily","CDK7 subfamily","CDK9 subfamily","GEK subfamily","TAIRE s
ubfamily","CDK5 subfamily","SLK subfamily","Dyrk2 subfamily","PITSLRE subfamily","CDK4 subfamily","CAMKK family","CDK8 subfamily","CRK7 subfamily","ERK subfamily","GSK subfamily","Erk7 subfamily","Met
a subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Muscle contraction","Cell Cycle","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription","Infectious disease","Cardiac conduction",Mi
totic,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","Generic Transcription Pathway","HIV Infection","Ion homeostasis","M Phase","Mitotic G2-G2/M phases","Mitoti
c G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of lipid metabolism by PPARalpha","Toll-like Receptor Cascades","SARS-CoV Infections","Reg
ulation of mitotic cell cycle","Transcriptional Regulation by TP53","HIV Life Cycle","Mitotic Metaphase and Anaphase","G2/M Transition","G1 Phase","G0 and Early G1","Activation of NMDA receptors and p
ostsynaptic events","PPARA activates gene expression","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","Regulation of TP53 Activity","La
te Phase of HIV Life Cycle","Mitotic Anaphase","Centrosome maturation","Cyclin D associated events in G1","Post NMDA receptor activation events","TP53 Regulates Transcription of DNA Repair Genes","MyD
88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Transcription","Assembly and cell surface presentation of NMDA receptors","Activation of APC/C and APC/C:Cdc20 mediated degr
adation of mitotic proteins","Regulation of TP53 Expression and Degradation","Transcription of the HIV genome","Separation of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","
Recruitment of mitotic centrosome proteins and complexes","Activation of AMPK downstream of NMDARs","MAP kinase activation","Replication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of 
mitotic proteins","Regulation of TP53 Degradation","HIV Transcription Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to
 satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation co
mplex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LZE,AT7519,844442-38-2,844442382,AT-7519,"AT 7519","4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide","4(2,6dichlorobenzamido)N(piperidin4yl)1Hpyrazole3carboxamide",UNII-X1BF92P
W9T,UNIIX1BF92PW9T,"N-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide","N(4Piperidinyl)4(2,6dichlorobenzoylamino)1Hpyrazole3carboxamide","AT-7519 free base","AT7519 free base",X
1BF92PW9T,4-((2,4((2,6-dic,6dic,S1524,SY-AT-7519}

> <pdid>
PD004706

> <targets>
{CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{11338033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
   12.9003   -0.7504    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18040

> <plate>
PLATE 005

> <well>
L4

> <supplier_cmpd_name>
Propitocaine hydrochloride

> <ctcr_id>
2267

> <supplier_cmpd_id>
T0796

> <smiles>
Cl.CCCNC(C)C(=O)Nc1ccccc1C

> <pd_targets>
{LMNA,GAA,HPGD,MAPT,SCN1A,SCN2A,SCN3A,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CHRM1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Membrane receptor",Hydrolase,"Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated
 sodium channel","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"3.2.1.- Glycosidases","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","Voltage-gated sod
ium channels","CYP1 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Mitotic,"Diseases of metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Nervou
s system development","Biological oxidations","Signaling by GPCR","M Phase","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Phase I - Functionalization of compounds","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Biosynthesis of D
HA-derived SPMs","Activation of NMDA receptors and postsynaptic events","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","G
lycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins",Xenobiotics,"Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{2-(Propylamino)-O-Propionotoluididmonohydrochloride,2(Propylamino)OPropionotoluididmonohydrochloride,AKOS026749949,Xylonest,CHEBI:32053,"2-(Propylamino)-o-propionotoluidide hydrochloride","2(Propylam
ino)opropionotoluidide hydrochloride","2-(Propylamino)-o-propionotoluidide monohydrochloride","2(Propylamino)opropionotoluidide monohydrochloride","alpha-Propylamine-2-methyl-propionanilide hydr","alp
haPropylamine2methylpropionanilide hydr",T0796,SAM002264640,1503270,Prestw-199,"Propitocaine hydrochloride",CPD000058506,"PRILOCAINE HYDROCHLORIDE","Prilocaine hydrochloride"}

> <pdid>
PD009832

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{68805528,53262280,92163}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0964    5.2395    0.0000 O   0  0
   -7.7956    5.9881    0.0000 P   0  0
   -7.7926    7.4881    0.0000 O   0  0
   -6.4979    5.2359    0.0000 O   0  0
   -6.4952    6.7357    0.0000 O   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9978    2.9845    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
  1 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18041

> <plate>
PLATE 005

> <well>
L5

> <supplier_cmpd_name>
Briciclib

> <ctcr_id>
11929

> <supplier_cmpd_id>
T3207

> <smiles>
c1(cc(c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC)OC)OC

> <pd_targets>
{CCND1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1 Phase","Cyclin D associated events in G1"}

> <broad_targets>
{CCND1}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{Briciclib,865783-99-9,865783999,ON-014185,ON014185,UNII-WG93X96336,UNIIWG93X96336,"Briciclib (ON-013105)","Briciclib (ON013105)","865783-99-9 (free acid)","865783999 (free acid)",WG93X96336,"ON 01418
5","Briciclib (USAN:INN)","Briciclib (USAN/INN)","Briciclib; ON 014185","Briciclib (ON-014185)","Briciclib (ON014185)",SCHEMBL1634579,SCHEMBL1634581,C,T3207}

> <pdid>
PD056487

> <targets>
{Cyclin D1,Autophagy,Eukaryotic Initiation Factor (eIF)}

> <classes>
{Cell Cycle/Checkpoint,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11248490}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9990   -3.3752    0.0000 Cl  0  5
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  3
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2911   -5.2504    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18042

> <plate>
PLATE 005

> <well>
L6

> <supplier_cmpd_name>
Bupivacaine hydrochloride

> <ctcr_id>
3392

> <supplier_cmpd_id>
T0030

> <smiles>
[Cl-].CCCCN1CCCCC1C(=O)[NH2+]c2c(C)cccc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bupivacaine HCL",18010-40-7,14252-80-3,Vivacaine,"Bupivacaine (hydrochloride)","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride",Marcain,AH-2250,"Win 11,318",CHEBI:31322,"1-Buty
l-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride",Bloqueina,LAC-43,"(S)-Bupivacaine hydrochloride",Bicain,"Marcaine Spinal","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hy
drochloride",SMR000058218,"(+-)-Bupivacaine hydrochloride","Bupivacaine hydrochloride (JAN)",WIN-11318,"MNarcaine hydrochloride","EINECS 241-917-8","14252-80-3 (HCl)","73360-54-0 (HCl.H2O)","Bupivacai
ne hydrochloride kit","LAC 43",SR-05000001874,"Bupivacaine hydrochloride anhydrous","levobupivacaine hydrochloride (anhydrous)","2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride","SKY 0302",Prestwick_8
94,"2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride","2',6'-Pipecoloxylidide, 1-butyl-, monohydrochloride","AH 2250","Marcaine hydrochloride preservation free","(S)-Bupivac
aine HCl","bupivacain hydrochloride","Bupivacaine hydrochloride preservation free","Bupivacaine hydrochloride rs","bupivacaine monohydrochloride","Win 11318 HCl",SCHEMBL34374,MLS001361336,MLS002154259
,SPECTRUM1503818,"Bupivacaine-(d9) Hydrochloride",CHEMBL1200396,DTXSID0030877,CHEBI:77441,HY-B0405A,AOB6341,HMS1568N12,HMS1922I12,Pharmakon1600-01503818,"Bupivacaine hydrochloride (Marcain)",ACT04725,
BCP22697,BCP22708,"bupivacaine hydrochloride (anhydrous)",CCG-39367,MFCD00078956,NSC119660,NSC758631,s2454,AKOS015889322,BCP9000461,FD-0235,MCULE-5414144502,NSC-119660,NSC-758631,NCGC00095072-01,NCGC0
0095072-02,H875,ST013772,B3925,FT-0607564,FT-0623287,FT-0658830,FT-0663897,FT-0663899,SW197015-3,52B803,K-4565,J-011502,Q-100158,SR-05000001874-3,Q27888209,"1-butyl-2-piperidylformo-2',6'-xylidide hyd
rochloride","2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride, (+-)-","2-Piperidinecarboxamide,6-dimethylphenyl)-, hydrochloride","1-butyl-2-((2,6-dimethylphenyl)carbamoyl)piperidinium chloride","N-(2,
6-dimethylphenyl)(1-butyl(2-piperidyl))carboxamide, chloride","rac-1-butyl-2-((2,6-dimethylphenyl)carbamoyl)piperidinium chloride","2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-,monohydroch
loride","rac-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride",15233-43-9,AKOS026749767,FT-0651247,S2454,1503818,Prestw-305,"Bupivacaine HCl","BUPIVACAINE HYDROCHLORIDE","Bupivacai
ne HCl","Bupivacaine hydrochloride"}

> <pdid>

> <targets>
{Others}

> <classes>
{"anesthetic (local)","GPCR & G Protein"}

> <pubchem_cids>
{49852290,43834309,64737,68509175}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -2.9180   -7.5171    0.0000 S   0  0
   -3.3865   -8.9421    0.0000 C   0  0
   -2.1761   -9.8280    0.0000 C   0  0
   -0.9594   -8.9505    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18043

> <plate>
PLATE 005

> <well>
L7

> <supplier_cmpd_name>
Ro 3306

> <ctcr_id>
7670

> <supplier_cmpd_id>
T2356

> <smiles>
O=C\1N=C(NCc2sccc2)SC1=C\c3ccc4ncccc4c3

> <pd_targets>
{CDK1,PRKCD,CLK2,CLK1,MAPK1,CDK2,DYRK1A,GSK3A,GSK3B,CCNA2,AURKA,CDK5,CDK5R1,CCNT1,CDK9,CCNB1,CCNE1,AURKB,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","AGC protein kinase PKC family","CMGC protein kinas
e CLK family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase CDC2 subfamily","AGC protein k
inase PKC delta subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamil
y"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Cyclin-dependent kinase (CD
K) family","Protein kinase C (PKC) family","CLK family","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Other protein 
kinases","CDK1 subfamily","Delta subfamily","ERK subfamily","Dyrk1 subfamily","Aurora kinase (Aur) family","CDK5 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Gene expression (Transcription)",Mitotic,"Intracellular signaling by second messengers","Innate Immune System","RNA Polymerase II Transcription","R
egulation of mitotic cell cycle","DAG and IP3 signaling","Toll-like Receptor Cascades","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","M Phase","APC/C-mediated degradation of c
ell cycle proteins","CaM pathway","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","G0 and Early G1","Mitotic Metaphase and Anaphase","Activation of APC/C and APC/C:Cdc20 med
iated degradation of mitotic proteins","Calmodulin induced events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Mitotic Anaphase","APC/C:Cdc20 mediated degradation of mi
totic proteins","MAP kinase activation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","APC:Cdc20 mediated degr
adation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated 
degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDK1}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{T2356,"EMD 217699","Ro 3306",217699}

> <pdid>
PD012836

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{11631681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18044

> <plate>
PLATE 005

> <well>
L8

> <supplier_cmpd_name>
Propofol

> <ctcr_id>
6555

> <supplier_cmpd_id>
T1300

> <smiles>
CC(C)c1cccc(C(C)C)c1O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,LMNA,HCN1,FAAH,HIF1A,CYP1A2,CA2,FTL,CYP3A4,CA1,ALOX15,TSHR,CHRM1,HPGD,HTR2B,PTGS1,HTR2C,SLC
6A2,SCN4A,SCN2A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor",Transporter,"Ligand-gated ion channel","Voltage-gated ion channel",Hydrolase,"Cytochrome
 P450",Lyase,Oxidoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","GABA-A receptor","Cyclic nucleotide-regulated channel","Cytochrome P450 family 1","Cytochrome P450 fami
ly 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cytochrome P450 family 1A","Cytochrome P450 fami
ly 3A","Glycohormone receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Endocannabinoid turnover","Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","G protein-coupled receptors","SLC 
superfamily of solute carriers","Ligand-gated ion channels","Cyclic nucleotide-regulated channels","<i>N</i>-Acylethanolamine turnover","CYP1 family","CYP3 family",Lipoxygenases,"Glycoprotein hormone 
receptors","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","5-Hydroxytryptamine receptors",Cyclooxygenase,"SLC6 neurotransmitter transporter family","GABA<sub>A</sub> receptors","Volt
age-gated sodium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Vesicle-mediated transport","Immune System",Disease,"Signal Transduction","Developme
ntal Biology",Mitotic,"Potassium Channels","Metabolism of lipids","Cellular responses to stress","Biological oxidations","O2/CO2 exchange in erythrocytes","Membrane Trafficking","Cytokine Signaling in
 Immune system","Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Nervous system development","M Phase","HCN channels","Fatty 
acid metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Biosynthesis 
of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Leishmania infection","GPCR ligand binding","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal t
ransmission","Axon guidance","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by su
bstrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","C
lass A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","L1CAM interactions","Mitotic Anaphase",Xenobiotics,"Biosynthesis of maresins","I
nterleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of D-series resolvins","Synth
esis of Prostaglandins (PG) and Thromboxanes (TX)","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynth
esis of maresin-like SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflamm
atory cytokines production","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FAAH,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SCN2A,SCN4A}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{propofol,"2,6-DIISOPROPYLPHENOL","2,6DIISOPROPYLPHENOL",2078-54-8,2078548,Diprivan,Disoprofol,Disoprivan,Diisopropylphenol,"2,6-Bis(1-methylethyl)phenol","2,6Bis(1methylethyl)phenol",Fresofol,Ampofol
,"Phenol, 2,6-bis(1-methylethyl)-","Phenol, 2,6bis(1methylethyl)",Rapinovet,Propofolum,Recofol,Ivofol,Propofol-Lipuro,PropofolLipuro,2,6-di(propan-2-yl),6di(propan2yl),T1300,SAM002264610,1505022,Prest
w-931,Propofol,CPD000059151,PROPOFOL}

> <pdid>
PD000647

> <targets>
{Endogenous Metabolite,GABA Receptor}

> <classes>
{anesthetic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{4943}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -2.1080   -7.6698    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 N   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  7  2  0
 17 10  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18045

> <plate>
PLATE 005

> <well>
L9

> <supplier_cmpd_name>
SCH900776 S-isomer

> <ctcr_id>
3051

> <supplier_cmpd_id>
T3700

> <smiles>
Cn1cc(cn1)c2cnn3c(N)c(Br)c(nc23)C4CCCNC4

> <pd_targets>
{CHEK1,CDK2,CCNA1,CCNA2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","CAMK protein kinase CAMK1 family","CMGC protein kinase CDK family","CAMK protein kinase CHK1 subfamily","CMGC p
rotein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","
CHK1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Homology Directed Repair","Generic Transcription Pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand E
xchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{CDK2,CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{MK-8776,MK8776,"MK-8776 Racemate","MK8776 Racemate","MK-8776 S-isomer","MK8776 Sisomer","SCH900776 (Racemate)",CHEMBL1643208,891495-88-8,891495888,"SCH900776 S-isomer","SCH900776 Sisomer",GTPL7943,SC
HEMBL10380123,CHEBI:131165,HMS3656J19,BCP02883,BDBM50334854,NSC764659,AKOS026750519,"MK 8776",NSC-764659,NCGC003878,S2735,"MK-8776 (SCH 900776)","SCH 900776"}

> <pdid>
PD010691

> <targets>
{Chk,CDK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16224745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.9606   -1.2012    0.0000 Cl  0  5
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 N   0  3
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 O   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4606    0.0000    0.0000 C   0  0
   -4.0948    1.3670    0.0000 C   0  0
   -5.5886    1.5028    0.0000 C   0  0
   -6.4532    0.2771    0.0000 C   0  0
   -5.8240   -1.0845    0.0000 C   0  0
   -4.3302   -1.2204    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20  3  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18046

> <plate>
PLATE 005

> <well>
L10

> <supplier_cmpd_name>
Nefopam hydrochloride

> <ctcr_id>
1849

> <supplier_cmpd_id>
T0470

> <smiles>
[Cl-].C[NH+]1CCOC(c2ccccc2)c3ccccc3C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nefopam hydrochloride",23327-57-3,23327573,"Nefopam HCl","Fenazoxine hydrochloride",Acupan,"Nefopam (hydrochloride)","5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride","5Methy
l1phenyl3,4,5,6tetrahydro1H2,5benzoxazocine hydrochloride","Nefopam hydrochloride (USAN)","23327-57-3 (HCl)","23327573 (HCl)",S4180,Prestw-229}

> <pdid>

> <targets>
{²-catenin}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{155290,57516081,31872}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 C   0  0
   -3.1149   -6.3519    0.0000 O   0  0
   -1.0080   -7.8729    0.0000 N   0  0
   -1.8857   -9.0903    0.0000 C   0  0  2  0  0  0
   -3.3785   -8.9354    0.0000 C   0  0
   -3.9912   -7.5662    0.0000 O   0  0
   -1.2711  -10.4596    0.0000 C   0  0
   -2.1465  -11.6776    0.0000 C   0  0
   -1.5295  -13.0448    0.0000 C   0  0
   -0.0369  -13.1940    0.0000 C   0  0
    0.8386  -11.9761    0.0000 C   0  0
    0.2215  -10.6089    0.0000 C   0  0
    2.3311  -12.1253    0.0000 Cl  0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 10 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 19 33  1  0
 33 34  1  0
 34 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18047

> <plate>
PLATE 005

> <well>
L11

> <supplier_cmpd_name>
VX-11e

> <ctcr_id>
11476

> <supplier_cmpd_id>
T3166

> <smiles>
Cc1cnc(Nc2ccc(cc2Cl)F)nc1c1cc(C(=O)N[C@H](CO)c2cccc(c2)Cl)[nH]c1

> <pd_targets>
{CDK2,AURKA,MAPK1,FLT3,MAP3K7,MAPK10,ROCK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","TKL protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family
","Other protein kinase AUR family","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","TKL protein kinase MLK family","AGC protein kinase DMPK family","CMGC protein kinase CDC2 
subfamily","CMGC protein kinase ERK1","TKL protein kinase TAK1 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CD
K) family","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","DMPK family","CDK1 subfamily","Aurora kinase (Aur) family","ERK 
subfamily","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","JNK subfamily","Rho kinase","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nerv
ous system development","Generic Transcription Pathway","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) 
Cascade","Insulin receptor signalling cascade","Toll Like Receptor 4 (TLR4) Cascade","Semaphorin interactions","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","IRS-mediated 
signalling","MyD88-independent TLR4 cascade","Sema4D in semaphorin signaling","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAP kinase activati
on","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinase
s","TRAF6-mediated induction of TAK1 complex within TLR4 complex","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{MAPK1}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{X11,VX-11e,VX11e,896720-20-0,896720200,VTX-11e,VTX11e,"VX 11e",NCGC00242487,Vertex-11e,Vertex11e,"TCS ERK 11e","pyrimidylpyrrole, 11e",C24H20Cl2FN5O2,CHEMBL583042,GTPL9375,SCHEMBL15859235,"VX-11e(TCS
 ERK 11e)","VX11e(TCS ERK 11e)",BDBM35657,CHEBI:95049,AOB6429,DTXSID00469774,EX-A1570,EXA1570,4157AH,s7709,ZINC3588,T3166}

> <pdid>
PD012648

> <targets>
{ERK,"Aurora A",CDK2,ERK2,FLT3,GSK-3}

> <classes>
{"Cell Cycle/Checkpoint","PI3K/Akt/mTOR signaling",Angiogenesis,MAPK,Chromatin/Epigenetic,"Stem Cells","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11634725}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.3993   -2.9127    0.0000 O   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   -0.9435   -4.0368    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
   -1.3032    3.9795    0.0000 O   0  0
    1.2947    3.9836    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18048

> <plate>
PLATE 005

> <well>
L12

> <supplier_cmpd_name>
Eslicarbazepine Acetate

> <ctcr_id>
11221

> <supplier_cmpd_id>
T3285

> <smiles>
c12c(cccc1)N(c1ccccc1C[C@@H]2OC(=O)C)C(=O)N

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,P2RX4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Eslicarbazepine acetate",236395-14-5,236395145,"BIA 2-093","BIA 2093",Aptiom,Zebinix,Exalief,Stedesa,BIA-2-093,BIA2093,Erelib,Pazzul,"Eslicarbazepine (acetate)",UNII-BEA68ZVB2K,UNIIBEA68ZVB2K,"(S)-5
-Carbamoyl-10,11-dihydro-5H-dibenzo(b,f)azepin-10-yl acetate","(S)5Carbamoyl10,11dihydro5Hdibenzo(b,f)azepin10yl acetate",BEA68ZVB2K,S,T3285,"Eslicarbazepine Acetate"}

> <pdid>
PD002613

> <targets>
{Beta-secretase,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{179344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    8.7484    4.8332    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 C   0  0
    5.4984    5.5498    0.0000 N   0  0
    6.2484    4.2507    0.0000 N   0  0
    5.2447    3.1360    0.0000 C   0  0
    2.9122    6.2341    0.0000 C   0  0
    1.4884    5.7621    0.0000 O   0  0
    3.2150    7.7041    0.0000 N   0  0
    2.0940    8.7020    0.0000 C   0  0
    2.3945   10.1716    0.0000 C   0  0
    1.2721   11.1667    0.0000 C   0  0
   -0.1509   10.6922    0.0000 N   0  0
   -0.4514    9.2227    0.0000 C   0  0
    0.6710    8.2276    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  4 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18049

> <plate>
PLATE 005

> <well>
L13

> <supplier_cmpd_name>
AT 7519 hydrochloride salt

> <ctcr_id>
11461

> <supplier_cmpd_id>
T1778

> <smiles>
Cl.Cc1c(C(=O)Nc2c([nH]nc2)C(=O)NC2CCNCC2)c(Cl)ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AT 7519 Hydrochloride","AT 7519 HCL",AKOS025117569,AC-29009,AC29009,135P915,T1778,"AT 7519 hydrochloride salt"}

> <pdid>
PD055796

> <targets>
{CDK2/CyclinA,CDK4/CyclinD1,CDK5/p35,CDK9/CyclinT,GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Cell Cycle/Checkpoint","Stem Cells"}

> <pubchem_cids>
{91669601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 Br  0  0
    3.9051   -8.2502    0.0000 Br  0  0
    3.9051   -5.2503    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    6.4058   -2.6250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18050

> <plate>
PLATE 005

> <well>
L14

> <supplier_cmpd_name>
Ambroxol hydrochloride

> <ctcr_id>
3944

> <supplier_cmpd_id>
T6234

> <smiles>
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

> <pd_targets>
{LMNA,GBA,ALOX15,AMPC,TDP1,TSHR,CYP3A4,CYP2D6,SLC6A4,HIF1A,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Transcription factor",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","P
eptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3
A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers",Lipoxygenases,"Glycoprotein hormone re
ceptors","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP1 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Infectious disease","Biologica
l oxidations","Transmission across Chemical Synapses","Cellular responses to stress","M Phase","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-
Joining (NHEJ)","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter clearance","Cellular response to hypoxia","Mitotic Metaphase and Anaphase","Glycosphingolipid metabo
lism","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synap
tic cleft","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW36,"Ambroxol hydrochloride",23828-92-4,23828924,"Ambroxol HCl",Mucoangin,Mucosolvan,Ambroxolhydrochloride,"trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","trans4((2Amino3,
5dibromobenzyl)amino)cyclohexanol hydrochloride","cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","cis4((2Amino3,5dibromobenzyl)amino)cyclohexanol hydrochloride",UNII-CC995,UNIICC9
95,T0920,T6234,S3064,Prestw-366,Ambroxol}

> <pdid>
PD012068

> <targets>
{Autophagy,Glucosidase}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{108013}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5891   -7.5025    0.0000 C   0  0
    2.5915   -6.0025    0.0000 C   0  0
    3.8919   -5.2533    0.0000 S   0  0
    5.1900   -6.0050    0.0000 O   0  0
    3.8903   -6.7533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    1.3070    9.7503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 N   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.8417   -6.7626    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 14 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
 36 12  1  0
 36 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18051

> <plate>
PLATE 005

> <well>
L15

> <supplier_cmpd_name>
TAK901

> <ctcr_id>
1061

> <supplier_cmpd_id>
T2709

> <smiles>
CC[S](=O)(=O)c1cccc(c1)c2cc(C(=O)NC3CCN(C)CC3)c(C)c4[nH]c5ncc(C)cc5c24

> <pd_targets>
{AURKA,TPX2,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKB}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{TAK-901,TAK901,934541-31-8,934541318,"TAK 901",UNII-DM9UIR23R7,UNIIDM9UIR23R7,DM9UIR23R7,C28H32N4O3S,cc-11,cc11,MLS006010174,SCHEMBL645679,CHEMBL3544932,DTXSID70583097,EX-A874,EXA874,HMS3656F17,TAK-9
01/TAK901/,TAK901/TAK901/,ABP000125,MFCD18782651,NSC762151,NSC803712,s2718,ZINC35310420,AKOS005266666,T2709,S2718}

> <pdid>
PD010873

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{16124208}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
    8.3882   -4.3644    0.0000 H   0  3
    5.8882   -4.3644    0.0000 Cl  0  5
    2.4293  -10.0042    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 N   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 O   0  0
   -4.0097   -3.2952    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18052

> <plate>
PLATE 005

> <well>
L16

> <supplier_cmpd_name>
Articaine HCl

> <ctcr_id>
1648

> <supplier_cmpd_id>
T2131

> <smiles>
[H+].[Cl-].CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC

> <pd_targets>
{SCN1A,SCN2A,SCN3A,AMPC,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Voltage-gated sodium channel","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 1A","Cytochro
me P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substra
te type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{AKOS015896265,"ARTICAINE HYDROCHLORIDE",23964-57-0,23964570,"Articaine HCl",Ultracaine,"Carticaine hydrochloride","Articaine (hydrochloride)","HOE 045",Ultracain,Hoe-045,Hoe045,"HOE 40045","Hoe-045 (
free base)","Hoe045 (free base)",MFCD00190157,Septanest,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T2131,Prestw-1032,"Articaine hydrochloride"}

> <pdid>
PD009409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46856326,32169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 N   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
   18.0995   -6.0026    0.0000 O   0  0
   18.0999   -4.5026    0.0000 S   0  0
   19.3995   -3.7534    0.0000 O   0  0
   19.3986   -5.2532    0.0000 O   0  0
   16.8002   -3.7522    0.0000 C   0  0
   16.8002   -2.2522    0.0000 C   0  0
   15.5011   -1.5022    0.0000 C   0  0
   14.2021   -2.2522    0.0000 C   0  0
   14.2021   -3.7522    0.0000 C   0  0
   15.5012   -4.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18053

> <plate>
PLATE 005

> <well>
L17

> <supplier_cmpd_name>
PF-562271 besylate

> <ctcr_id>
2470

> <supplier_cmpd_id>
T6177

> <smiles>
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O.O[S](=O)(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{939791-38-5,939791385,PF-00562271,PF00562271,"PF-562271 besylate","PF562271 besylate","PF-562271 (besylate)","PF562271 (besylate)","939791-38-5 (besylate)","939791385 (besylate)","PF 562271","PF-5622
71 benzenesulfonate","PF562271 benzenesulfonate",CHEMBL2430359,"PF-562271 (benzesulfonate salt)","PF562271 (benzesulfonate salt)",cc-23,cc23,UNII-FK2M84H8UI,UNIIFK2M84H8UI,FK2M84H8UI,"PF-562271 benzes
ulfonate","PF562271 benzesulfonate",SCHEMBL,T6177,S2672}

> <pdid>

> <targets>
{FAK,Pyk2}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{16118986}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18054

> <plate>
PLATE 005

> <well>
L18

> <supplier_cmpd_name>
Indazole

> <ctcr_id>
12278

> <supplier_cmpd_id>
T2192

> <smiles>
c1n[nH]c2ccccc12

> <pd_targets>
{IDO1,HSP90AA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Other protein targets","1.13.11.- Dioxygenases","Heat shock proteins"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Tryptophan catabolism","Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for i
nterphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1H-Indazole,1HIndazole,6945-EP2284920A1,6945EP2284920A1,6945-EP2285783A1,6945EP2285783A1,6945-EP2289890A1,6945EP2289890A1,6945-EP2292586A2,6945EP2292586A2,6945-EP2292592A1,6945EP2292592A1,6945-EP2292
604A2,6945EP2292604A2,6945-EP2292611A1,6945EP2292611A1,6945-EP2295412A1,6945EP2295412A1,6945-EP2295413A1,6945EP2295413A1,6945-EP2295429A1,6945EP2295429A1,6945-EP2295432A1,6945EP2295432A1,6945-EP229543
3A2,6945EP2295433A2,6945-EP2295550A2,6945EP2295550A2,6945-EP229873,6945EP229873,T2192,Indazole}

> <pdid>
PD055978

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{9221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 N   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18055

> <plate>
PLATE 005

> <well>
L19

> <supplier_cmpd_name>
PHA767491 HCl

> <ctcr_id>
2552

> <supplier_cmpd_id>
T6940

> <smiles>
O=C1NCCc2[nH]c(cc12)c3ccncc3

> <pd_targets>
{ROCK1,MAPK12,PRKCQ,PRKD2,PKN2,GSK3B,CDK2,PLK1,SLK,PRKCD,RPS6KB1,HIPK4,ACVR1,CDK8,CDK1,CDC7,RPS6KA4,MAPKAPK2,MAPK13,MAPKAPK3,RPS6KA5,CDK9,CHEK2,PRKACA,MKNK2,PRKG1,CSNK2A1,GSK3A,CDK5,CDC42BPA,PLK4,PASK
,DAPK3,MINK1,DYRK3,DYRK4,ROCK2,JAK3,MARK2,MKNK1,CSNK1G2,BRSK1,RPS6KA3,PRKG2,CLK2,TAOK1,CSNK1D,NEK4,CSNK1G1,CLK4,MAPK1,PRKCZ,CSNK1G3,PLK3,SGK2,LRRK2,STK17A,PRKX,IRAK4,PIM3,PBK,MAP4K2,PRKD3,HIPK2,MAPKAP
K5,AKT1,DYRK1A,DYRK1B,IRAK1,CSNK1A1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CMGC protein kinase group","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","T
K protein kinase group","CK1 protein kinase group","AGC protein kinase DMPK family","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CAMK protein kinase PKD family","AGC protein kina
se PKN family","CMGC protein kinase GSK family","CMGC protein kinase CDK family","Other protein kinase PLK family","STE protein kinase STE20 family","AGC protein kinase RSK family","CMGC protein kinas
e DYRK family","TKL protein kinase STKR family","Other protein kinase CDC7 family","CAMK protein kinase MAPKAPK family","CAMK protein kinase RAD53 family","AGC protein kinase PKA family","AGC protein 
kinase PKG family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK family","Tyrosine protein kinase JakA family","CK1 protein kinase CK1 family","CMGC pr
otein kinase CLK family","Other protein kinase NEK family","AGC protein kinase SGK family","TKL protein kinase LRRK family","TKL protein kinase IRAK family","CAMK protein kinase PIM family","Other pro
tein kinase TOPK family","AGC protein kinase AKT family","AGC protein kinase ROCK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDC2 subf
amily","STE protein kinase SLK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase HIPK subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK8 subfamily","AGC protein kinase MS
K subfamily","CAMK protein kinase MAPKAPK subfamily","CMGC protein kinase CDK9 subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase GEK subfamily","C
AMK protein kinase PASK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinas
e RSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily","CK1 protein kinase CK1-g","STE protein kinase KHS subfamily","CMGC protein kinas
e Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kin
ases","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","DMPK family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (
PKC) family","Protein kinase D (PKD) family","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","STE20 family","RSK 
family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein 
kinase A (PKA) family","Protein kinase G (PKG) family","Death-associated kinase (DAPK) family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","CLK family","SGK family","PIM family","Akt (Protein
 kinase B","PKB) family","Rho kinase","p38 subfamily","Delta subfamily","GSK subfamily","CDK1 subfamily","Polo-like kinase (PLK) family","SLK subfamily","p70 subfamily","HIPK subfamily","Receptor seri
ne/threonine kinase (RSTK) family","CDK8 subfamily","CDC7 family","MSK subfamily","MAPKAPK subfamily","CDK9 subfamily","CHK1 subfamily","MKN subfamily","Casein kinase 2 (CK2) family","CDK5 subfamily",
"GEK subfamily","PASK subfamily","MSN subfamily","Dyrk2 subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","BRSK subfamily","RSK subfamily","TAO subfamily","NIMA (ne
ver in mitosis gene a)- related kinase (NEK) family","ERK subfamily","Iota subfamily","Leucine-rich repeat kinase (LRRK) family","Interleukin-1 receptor-associated kinase (IRAK) family","TOPK family",
"KHS subfamily","Type I receptor serine/threonine kinases","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Immune System",Hemostasis,"Programmed Cell Death","Cellular responses to external stim
uli","Transport of small molecules","Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of lipids","Signaling by Rho GTPases","Infectious disease","RN
A Polymerase II Transcription",Mitotic,"Intracellular signaling by second messengers","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immun
e System","Platelet homeostasis",Apoptosis,"Cellular responses to stress","Cytokine Signaling in Immune system","MAPK family signaling cascades","Signaling by Nuclear Receptors","Ion channel transport
","Signaling by Non-Receptor Tyrosine Kinases","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Sphingolipid metabolism","RHO GTPase Effectors","SARS-CoV Infections","Generic Transcr
iption Pathway","Mitotic G2-G2/M phases","DAG and IP3 signaling","mTORC1-mediated signalling","Signaling by NOTCH1 in Cancer","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition",
"Toll-like Receptor Cascades","HIV Infection","Nitric oxide stimulates guanylate cyclase","Caspase activation via extrinsic apoptotic signalling pathway","Cellular Senescence","Signaling by Interleuki
ns","Signaling by FGFR","MAPK1/MAPK3 signaling","M Phase","ESR-mediated signaling","Stimuli-sensing channels","Signaling by PTK6","Leishmania infection","Signaling by WNT in cancer","Semaphorin intera
ctions","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","G2/M Tr
ansition","CaM pathway","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","APC/C-mediated degradation of cell cycle proteins","G1/S Transition","L1CAM interactions","Toll Like Receptor 5 (TLR5) C
ascade","HIV Life Cycle","cGMP effects","Caspase activation via Dependence Receptors in the absence of ligand","Oxidative Stress Induced Senescence","Interleukin-2 family signaling","Signaling by FGFR
4","RAF/MAP kinase cascade","Mitotic Metaphase and Anaphase","Extra-nuclear estrogen signaling","PTK6 promotes HIF1A stabilization","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR
2) Cascade","G0 and Early G1","Signaling by AMER1 mutants","Sema4D in semaphorin signaling","Signalling to ERKs","Visual phototransduction","SARS-CoV-1 Genome Replication and Transcription","Regulatio
n of TP53 Activity","Centrosome maturation","Calmodulin induced events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic p
roteins","Activation of the pre-replicative complex","Recycling pathway of L1","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","Interleukin-15 signaling","Negative regulati
on of FGFR4 signaling","RAS processing","Mitotic Anaphase","Estrogen-stimulated signaling through PRKCZ","Anti-inflammatory response favouring Leishmania parasite infection","Toll Like Receptor TLR6:T
LR2 Cascade","Truncations of AMER1 destabilize the destruction complex","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","The phototransduction cascade","Replication of the
 SARS-CoV-1 genome","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic
 proteins","MAP kinase activation","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","Spry regulation of FGF signaling","Separation of Sister Chromatids","ADORA2B
 mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","p38MAPK events",Inactivation,"recovery and regulation of the phototransduction cascade","Regu
lation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear even
ts mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation","Tat-mediated elo
ngation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{CDK1,RPS6KB1}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{PHA-767491,PHA767491,845714-00-3,845714003,CAY10572,"PHA 767491","compound 8 (PMID: 17480064)","2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo(3,2-c)pyridin-4-one","2pyridin4yl1,5,6,7tetrahydropyrrolo(3,2c
)pyridin4one",PHA-767491A,PHA767491A,CAY10572(PHA-767491),CAY10572(PHA767491),"1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo(3,2-c)pyridin-4-one","1,5,6,7Tetrahydro2(4pyridinyl)4Hpyrrolo(3,2c)pyridin4
one",2-(pyrid,2(pyrid,T6940,S2742,"EMD 217707","PHA767491 HCl",217707}

> <pdid>
PD010690

> <targets>
{CDK,"Cdc7/Cdk9 Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{11715767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9990   -3.3752    0.0000 Cl  0  0
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2911   -5.2504    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18056

> <plate>
PLATE 005

> <well>
L20

> <supplier_cmpd_name>
Levobupivacaine

> <ctcr_id>
10942

> <supplier_cmpd_id>
T1787

> <smiles>
Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C

> <pd_targets>
{KCNH2,IMPA1,CYP3A4,CYP2D6,CYP1A2,TSHR,SCN4A,SCN10A,KCND3,KCNA5,SCN1A,SCN2A,SCN3A,SCN5A,KCNK9,KCNK3,PTGER1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 3","Cytochrome P450
 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytoc
hrome P450 family 1A","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Small molecule receptor (family A GPCR)","Two-pore domain potassium channel","Lipid-lik
e ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Inositol phosphate turnover","Cytochrome P450","G protein-coupled receptors","Potassium channels","Inositol monophosphatase","CYP3 famil
y","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","Voltage-gated sodium channels","Voltage-gated potassium channels","Prostanoid receptors","Two P domain potass
ium channels"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,Disease,"Developmental Biology","Cardiac conduction","Inositol phosphate metabolism","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous syste
m development","Phase 3 - rapid repolarisation","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","L
eishmania infection","Axon guidance","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","L1CAM interactions","Biosynthesis of m
aresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Neuronal System","Signal Transduction","Potassium Channels","Signaling by GPCR","Phase 1 - 
inactivation of fast Na+ channels","Voltage gated Potassium channels","Tandem pore domain potassium channels","GPCR ligand binding","TWIK-releated acid-sensitive K+ channel (TASK)","Class A/1 (Rhodops
in-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{KCNA5,SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Bupivacaine hydrochloride","Bupivacaine HCL",18010-40-7,18010407,14252-80-3,14252803,Vivacaine,"Bupivacaine (hydrochloride)","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride","1
butylN(2,6dimethylphenyl)piperidine2carboxamide hydrochloride",Marcain,AH-2250,AH2250,"Win 11,318",CHEBI:31322,1-Buty,1Buty,T6566,T1787,T0030,"Levobupivacaine HCl",Levobupivacaine}

> <pdid>
PD009597

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{64737}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.7989   -4.5002    0.0000 C   0  0
    9.0981   -3.7506    0.0000 C   0  0
    9.0985   -2.2506    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7988    3.0002    0.0000 N   0  0
    9.0981    2.2506    0.0000 C   0  0
    9.0985    0.7506    0.0000 C   0  0
    5.2000    3.0000    0.0000 N   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.8990    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3010    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18057

> <plate>
PLATE 005

> <well>
L21

> <supplier_cmpd_name>
SB1317 hydrochloride (937270-47-8(free base))

> <ctcr_id>
11554

> <supplier_cmpd_id>
T4227

> <smiles>
CN1C/C=C/CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1

> <pd_targets>
{CSF1R,JAK1,CDK1,JAK2,CDK5,TYK2,FLT3,CDK3,CYP2D6,CDK9,CCNK,CCNE1,CDK2,CDK5R1,CCNA1,CCNA2,CCNB1,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","CMGC protein kinase group","Cytochrome P450 family 2D","Tyrosine protein kinase PDGFR family","T
yrosine protein kinase JakA family","CMGC protein kinase CDK family","Cytochrome P450 2D6","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK9 subfamily
","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","TK: Tyrosi
ne kinase","Cyclin-dependent kinase (CDK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","CDK5 subfamily","CDK9 subfamily","CDK7 subfamily","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cell Cycle","Signal Transduction",Metabolism,Disease,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Signaling by R
eceptor Tyrosine Kinases","Biological oxidations","Infectious disease","Generic Transcription Pathway","Interferon Signaling","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition",
"Signaling by Insulin receptor","Phase I - Functionalization of compounds","HIV Infection","Transcriptional Regulation by VENTX","Antiviral mechanism by IFN-stimulated genes","APC/C-mediated degradati
on of cell cycle proteins","G1 Phase","Transcriptional Regulation by TP53","Interferon alpha/beta signaling","Insulin receptor signalling cascade","Cytochrome P450 - arranged by substrate type","HIV L
ife Cycle","ISG15 antiviral mechanism","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","Regulation of TP53 Activity","Regulation of IF
NA signaling","IRS-mediated signalling",Xenobiotics,"Late Phase of HIV Life Cycle","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosphorylation","PI3K Ca
scade","CYP2E1 reactions","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint","HIV Transcription Elongation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV
-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK7,CDK9,FLT3,JAK2}

> <broad_moa>
{"CDK inhibitor","FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{SB1317,TG02,937270-47-8,937270478,Zotiraciclib,TG-02,SB-1317,EX45,CHEMBL1944698,UNII-40D08182TT,UNII40D08182TT,1204918-72-8,1204918728,40D08182TT,"TG02 (SB1317)","Zotiraciclib (USAN)",C23H24N4O,Tube0
11,"SB-1317 free base","SB1317 free base",SCHEMBL823947,"TG02 (WHO-DD)","TG02 (WHODD)",GTPL9095,SCHEMBL2298965,SCHEMBL1,T4227,T2653,"SB1317 hydrochloride (937270-47-8(free base))"}

> <pdid>
PD012633

> <targets>
{CDK2,FLT3,JAK2,CDK,JAK}

> <classes>
{Angiogenesis,Cell Cycle/Checkpoint,Chromatin/Epigenetic,Tyrosine Kinase/Adaptors,JAK/STAT signaling,Stem Cells,Cell Cycle/DNA Damage,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Ce
ll/Wnt}

> <pubchem_cids>
{16739650}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    8.9990   -3.3752    0.0000 Cl  0  0
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18058

> <plate>
PLATE 005

> <well>
L22

> <supplier_cmpd_name>
Levobupivacaine HCl

> <ctcr_id>
11188

> <supplier_cmpd_id>
T6566

> <smiles>
Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

> <pd_targets>
{KCNH2,IMPA1,CYP3A4,CYP2D6,CYP1A2,TSHR,SCN4A,SCN10A,KCND3,KCNA5,SCN1A,SCN2A,SCN3A,SCN5A,KCNK9,KCNK3,PTGER1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 3","Cytochrome P450
 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytoc
hrome P450 family 1A","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Small molecule receptor (family A GPCR)","Two-pore domain potassium channel","Lipid-lik
e ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Inositol phosphate turnover","Cytochrome P450","G protein-coupled receptors","Potassium channels","Inositol monophosphatase","CYP3 famil
y","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","Voltage-gated sodium channels","Voltage-gated potassium channels","Prostanoid receptors","Two P domain potass
ium channels"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,Disease,"Developmental Biology","Cardiac conduction","Inositol phosphate metabolism","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous syste
m development","Phase 3 - rapid repolarisation","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","L
eishmania infection","Axon guidance","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","L1CAM interactions","Biosynthesis of m
aresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Neuronal System","Signal Transduction","Potassium Channels","Signaling by GPCR","Phase 1 - 
inactivation of fast Na+ channels","Voltage gated Potassium channels","Tandem pore domain potassium channels","GPCR ligand binding","TWIK-releated acid-sensitive K+ channel (TASK)","Class A/1 (Rhodops
in-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{KCNA5,SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{EVOBUPIVACAIN,"Levobupivacaine HCl","Levobupivacaine hydrochloride",27262-48-2,27262482,Chirocaine,UNII-J998RDZ51I,UNIIJ998RDZ51I,"(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochlo
ride","(S)1ButylN(2,6dimethylphenyl)piperidine2carboxamide hydrochloride","Levobupivacaine (hydrochloride)","(S)-(-)-Bupivacaine hydrochloride","(S)()Bupivacaine hydrochloride",(}

> <pdid>
PD009597

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{117965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18059

> <plate>
PLATE 005

> <well>
M3

> <supplier_cmpd_name>
Osthole

> <ctcr_id>
6729

> <supplier_cmpd_id>
T2848

> <smiles>
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C

> <pd_targets>
{ALDH1A1,ALOX5,FTL,CYP3A4,PTGS1,TRPV3,GABRA1,GABRB2,GABRG2,ABCB1,PTGS2,XPO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","Primary active transporter","Cytochrome P450 family 3"
,"Transient receptor potential channel","GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Nuclear export proteins",Li
poxygenases,"CYP3 family",Cyclooxygenase,"Transient Receptor Potential channels","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Transport of small molecules","Cell Cycle","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Ion channel transport","Abacavir transport a
nd metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Fatty acid metabolism","Stimuli-sen
sing channels","Abacavir transmembrane transport","M Phase","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Arachidonic
 acid metabolism","TRP channels","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","
Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Osthole,Osthol,484-12-8,484128,Ostol,Ostole,7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one,7methoxy8(3methylbut2en1yl)2Hchromen2one,7-Methoxy-8-isopentenylcoumarin,7Methoxy8isopentenylcoumarin,
"2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-","2H1Benzopyran2one, 7methoxy8(3methyl2butenyl)",7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one,7methoxy8(3methylbut2enyl)chromen2one,"NSC 3186
8",8-(3-Meth,8(3Meth,T2848,S2337,1504165,OSTHOL}

> <pdid>
PD010781

> <targets>
{Apoptosis,HBV,Histamine Receptor,Parasite}

> <classes>
{Anti-infection,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{10228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2940   -3.7521    0.0000 C   0  0
    0.0063   -4.4998    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.3272   -7.4918    0.0000 N   0  0
   -6.7944   -7.8036    0.0000 N   0  0
   -7.5445   -6.5046    0.0000 C   0  0
   -6.5408   -5.3899    0.0000 S   0  0
   -9.0345   -6.3480    0.0000 C   0  0
   -9.9169   -7.5610    0.0000 F   0  0
   -9.6442   -4.9775    0.0000 F   0  0
  -10.5262   -6.1905    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7912    6.0076    0.0000 C   0  0
    7.7921    7.5076    0.0000 F   0  0
    9.0900    5.2572    0.0000 F   0  0
    9.0905    6.7570    0.0000 F   0  0
    2.5936    6.0075    0.0000 C   0  0
    1.2941    5.2583    0.0000 F   0  0
    2.5941    7.5075    0.0000 F   0  0
    1.2949    6.7581    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 28 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18060

> <plate>
PLATE 005

> <well>
M4

> <supplier_cmpd_name>
XCT790

> <ctcr_id>
11486

> <supplier_cmpd_id>
T0593

> <smiles>
COc1c(ccc(c1)/C=C(\C#N)/C(=O)Nc1nnc(s1)C(F)(F)F)OCc1c(cc(cc1)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESRRA,USP2,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Protease,Transferase,"Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 3 group B","Cysteine protease CA c
lan","Nuclear hormone receptor subfamily 3 group B member 1","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","3B. Estrogen-related receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Regulation of RUNX2 exp
ression and activity","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{725247-18-7,725247187,"XCT 790",XCT-790,CHEMBL189753,CHEBI:79999,MFCD08277031,796844-24-1,796844241,GTPL2832,C23H13F9N4O3S,DTXSID40426088,HMS3263N08,AMY40919,BCP08393,EX-A1708,EXA1708,Tox21_501263,To
x21501263,Tox21-501263,"Tox21 501263",BDBM50155833,FD5021,ZINC14191684,AKOS024457878,CCG-222567,CCG222567,LP01263,SDCCGS,T0593,XCT790}

> <pdid>
PD002627

> <targets>
{ERR¦Á}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{6918788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    7.5993   -1.6061    0.0000 C   0  0
    8.4849   -2.8168    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7644   -5.4025    0.0000 N   0  0
   10.2567   -5.2435    0.0000 C   0  0
   11.7483   -5.0845    0.0000 N   0  0
    6.3873   -4.3492    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18061

> <plate>
PLATE 005

> <well>
M5

> <supplier_cmpd_name>
Cimetidine

> <ctcr_id>
3832

> <supplier_cmpd_id>
T0797

> <smiles>
CNC(NC#N)=NCCSCc1nc[nH]c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cimetidine,51481-61-9,51481619,Tagamet,Eureceptor,Tametin,Dyspamet,Ulcedine,Acinil,Cimetag,Tratul,Ulcedin,Acibilin,Gastromet,Cimetum,Edalene,Ulcimet,Ulcomet,Cimal,Ulhys,"Tagamet Hb","Cimetidine Hcl",
"Tagamet Hb 200",SKF-92334,SKF92334,Cimetidina,Ulcomedina,Val,902,S1845,SAM002554892,1500684,Prestw-26,Cimetidine,Cimetidine,CPD001370748,CIMETIDINE}

> <pdid>

> <targets>
{""}

> <classes>
{antiulcer,"Neuronal Signaling"}

> <pubchem_cids>
{2756}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 S   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7897    6.0066    0.0000 O   0  0
   -6.4894    6.7539    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
    8.9888    1.0751    0.0000 C   0  0
    8.9888    2.5751    0.0000 C   0  0
    7.6898    3.3251    0.0000 N   0  0
    6.3908    2.5751    0.0000 C   0  0
    6.3908    1.0751    0.0000 C   0  0
    7.6898    0.3251    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  9  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18062

> <plate>
PLATE 005

> <well>
M6

> <supplier_cmpd_name>
Estropipate

> <ctcr_id>
1383

> <supplier_cmpd_id>
T0345

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O.C5CNCCN5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW68,"RESTW 68",Estropipate,7280-37-7,7280377,"7280 37 7","Piperazine estrone sulfate","Piperazine estronesulfate",Ogen,UNII-SVI38UY019,UNIISVI38UY019,"UNII SVI38UY019",SVI38UY019,Harmogen,Estra-1
,Estra1,3,5(10)-trien-17-one,5(10)trien17one,3-(sulfooxy)-,3(sulfooxy),compd.,Prestw-688}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5284555}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
   16.7076   -4.5060    0.0000 C   0  0
   15.4086   -3.7560    0.0000 N   0  0
   15.4085   -2.2560    0.0000 C   0  0
   16.7076   -1.5060    0.0000 O   0  0
   14.1095   -1.5060    0.0000 N   0  0
   14.1095   -0.0060    0.0000 C   0  0
   12.8105   -2.2560    0.0000 C   0  0
   11.3847   -1.7925    0.0000 N   0  0
   10.5031   -3.0061    0.0000 C   0  0
    9.0031   -3.0061    0.0000 Cl  0  0
   11.3847   -4.2196    0.0000 N   0  0
   12.8105   -3.7560    0.0000 C   0  0
   14.1095   -4.5060    0.0000 C   0  0
   14.1095   -6.0060    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 26  2  0
 31 32  1  0
 32 21  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18063

> <plate>
PLATE 005

> <well>
M7

> <supplier_cmpd_name>
Dimenhydrinate

> <ctcr_id>
3424

> <supplier_cmpd_id>
T0298

> <smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2.CN3C(=O)N(C)c4nc(Cl)[nH]c4C3=O

> <pd_targets>
{LMNA,CYP1A2,ALDH1A1,HSD17B10,CYP2D6,ADRA1D,ADRA2A,SLC6A2,HRH1,CHRM1,CHRM2,SLC6A3,HTR2B,SIGMAR1,HTR2A,HTR2C,CHRM5,CHRM3,CHRM4,ADRA2B}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","Cytochrome P450 family 1","Cytochr
ome P450 family 2","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","SLC06 neurotransmitter t
ransporter family","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Histamine receptor","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Sigma receptors","CYP1 family","CYP2 family: drug metaboli
sing subset",Adrenoceptors,"SLC6 neurotransmitter transporter family","Histamine receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction",Disease,Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Signaling by GPCR","Disorders of transmembrane transporters","Infect
ious disease","M Phase","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","SLC transporter disorders","SARS-CoV Infections","Mitotic Metaphase and
 Anaphase","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Par
kinsonism-dystonia infantile (PKDYS)","Potential therapeutics for SARS","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hyd
roxylated or N-dealkylated by CYP1A2","CYP2E1 reactions",Adrenoceptors,"Histamine receptors","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Dimenhydrinate,(S)",DIMENHYDRINATE,Dramamine,523-87-5,523875,Chloranautine,"Vomex A",Diphenhydrinate,Anautine,Travelin,Amosyt,Aviomarin,Gravol,Menhydrinate,Andramine,Antemin,Diamarin,Dimenest,Diment
abs,Dramalen,Dramamin,Dramarin,Dramilin,Eldodram,T0298,1500251,Prestw-265,Dimenhydrinate}

> <pdid>
PD002369

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{10660}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 C   0  0
   -7.0599   -6.1103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18064

> <plate>
PLATE 005

> <well>
M8

> <supplier_cmpd_name>
Melatonine

> <ctcr_id>
1534

> <supplier_cmpd_id>
T1659

> <smiles>
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,NQO2,HSD17B10,ALDH1A1,CYP1B1,HTR5B,HTR2B,MPO,BLM,HPGD,CYP2D6,CYP1A2,CYP3A4,CHRM1,KMT2A,MEN1,CYP1A1,KDM4E,HTR5A,HTR7,RAB9A,PMP22,HRH3,ESR1,RORB,EPX}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Reader,Eraser,Hydrolase,"Nuclear
 receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","Melatonin receptor","Cytochrome P450 1B1","Serotoni
n receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Histamine receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Catalytic receptors","Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Mela
tonin receptors","Receptor guanylyl cyclase (RGC) family","CYP1 family","5-Hydroxytryptamine receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine r
eceptors (muscarinic)","1.14.11.- Histone demethylases","Histamine receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","
3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Metabolism of amino acids 
and derivatives","Innate Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Signaling by Rho GTPases","Nervous system development","RNA Polymerase II Transcri
ption","GPCR downstream signalling","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","ROS and RNS production in phagocytes","Homology Directed Re
pair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Rho GTPase cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Path
way","Neutrophil degranulation","G alpha (i) signalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Events associated with phagoc
ytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","RHOBTB GTPas
e Cycle","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Endogenous sterols","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis
 of D-series resolvins",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","RHOBTB3 ATPase cycle","RUNX1 regulates estrogen receptor mediated t
ranscription","Serotonin receptors","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPM
s","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ASMT,CALM1,CALR,EPX,ESR1,HTR2B,MPO,MTNR1A,MTNR1B,NQO2,RORB}

> <broad_moa>
{"melatonin receptor agonist","nitric oxide synthase inhibitor"}

> <synonyms>
{Melatonin,73-31-4,73314,Melatonine,N-Acetyl-5-methoxytryptamine,NAcetyl5methoxytryptamine,Circadin,5-Methoxy-N-acetyltryptamine,5MethoxyNacetyltryptamine,N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide
,N(2(5Methoxy1Hindol3yl)ethyl)acetamide,Melatol,Melovine,"Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-","Acetamide, N(2(5methoxy1Hindol3yl)ethyl)",N-(2-(5-methoxyindol-3-yl)ethyl)ace,N(2(5methoxyi
ndol3yl)ethyl)ace,T1659,1500690,Prestw-458,MELATONIN}

> <pdid>
PD001629

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Melatonin Receptor,Mitophagy}

> <classes>
{sleep induction,modifies circadian rhythm,Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{896}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8781    1.4381    0.0000 C   0  0
   -4.3396    0.0100    0.0000 C   0  0
   -5.8056   -0.3074    0.0000 C   0  0
   -6.2639   -1.7357    0.0000 C   0  0
   -5.2561   -2.8467    0.0000 C   0  0
   -3.7901   -2.5294    0.0000 C   0  0
   -3.3318   -1.1011    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19  4  2  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18065

> <plate>
PLATE 005

> <well>
M9

> <supplier_cmpd_name>
Mebhydroline

> <ctcr_id>
11365

> <supplier_cmpd_id>
T7085

> <smiles>
CN3Cc4c1ccccc1n(Cc2ccccc2)c4CC3

> <pd_targets>
{LMNA,CYP2D6,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 1
A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic A
naphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antihistamine}

> <synonyms>
{Mebhydroline,524-81-2,524812,"5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole","5Benzyl2methyl2,3,4,5tetrahydro1Hpyrido(4,3b)indole",UNII-9SUK9B7XVY,UNII9SUK9B7XVY,9SUK9B7XVY,"5-benzyl-2-
methyl-3,4-dihydro-1H-pyrido(4,3-b)indole","5benzyl2methyl3,4dihydro1Hpyrido(4,3b)indole",1H-Pyrido(4,1HPyrido(4,3-b)indole,3b)indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylme,5tetrahydro2methyl5(phenyl
me,T7085}

> <pdid>
PD001894

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{22530}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 50  0  0  1  0            999 V2000
   -8.9475   -5.2084    0.0000 C   0  0
   -7.6200   -4.5100    0.0000 C   0  0
   -6.1600   -5.4700    0.0000 C   0  0
   -4.7900   -4.7900    0.0000 C   0  0
   -3.5100   -5.6100    0.0000 C   0  0
   -2.1900   -4.9100    0.0000 C   0  0
   -0.9300   -5.6900    0.0000 C   0  0
    0.3900   -4.9600    0.0000 C   0  0
    0.3900   -3.4500    0.0000 C   0  0
    1.6900   -2.7000    0.0000 C   0  0
    1.6900   -1.2100    0.0000 C   0  0
    3.1600    0.0200    0.0000 C   0  0
    3.1600    1.5200    0.0000 C   0  0
    1.8300    2.2900    0.0000 C   0  0
    0.5100    1.5100    0.0000 O   0  0
   -0.8300    2.2900    0.0000 C   0  0
   -2.1230    3.0503    0.0000 O   0  0
   -2.1600    1.5500    0.0000 C   0  0
   -3.4400    2.2900    0.0000 C   0  0
   -3.4262    3.7899    0.0000 O   0  0
   -4.7400    1.5700    0.0000 C   0  0
   -6.2600    2.2900    0.0000 C   0  0
   -7.5500    3.2000    0.0000 O   0  0
   -7.5500    1.7100    0.0000 C   0  0
   -7.5700    0.3300    0.0000 C   0  0
   -8.9400   -0.6300    0.0000 C   0  0
   -8.9700   -2.0600    0.0000 C   0  0
  -10.3116   -2.7310    0.0000 O   0  0
   -7.5900   -3.0500    0.0000 O   0  0
   -0.8300    3.8500    0.0000 C   0  0
    0.5100    4.6300    0.0000 C   0  0
    0.5149    6.1300    0.0000 O   0  0
    1.8300    3.8500    0.0000 C   0  0
    3.1282    4.6025    0.0000 C   0  0
    4.4284    3.8545    0.0000 O   0  0
    3.1264    6.1025    0.0000 O   0  0
    4.5675   -0.5018    0.0000 O   0  0
    5.7219    0.4573    0.0000 C   0  0  2  0  0  0
    5.4675    1.9357    0.0000 O   0  0
    6.6205    2.8952    0.0000 C   0  0  2  0  0  0
    6.3659    4.3735    0.0000 C   0  0
    8.0279    2.3765    0.0000 C   0  0  1  0  0  0
    9.1809    3.3361    0.0000 O   0  0
    8.2824    0.8983    0.0000 C   0  0  2  0  0  0
    9.6899    0.3796    0.0000 N   0  0
    7.1295   -0.0613    0.0000 C   0  0  2  0  0  0
    7.3841   -1.5395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 14  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 12 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 44 46  1  0
 46 38  1  0
 46 47  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18066

> <plate>
PLATE 005

> <well>
M10

> <supplier_cmpd_name>
Pimaricin

> <ctcr_id>
6173

> <supplier_cmpd_id>
T0709

> <smiles>
CC1C/C=C/C=C/C=C/C=C/C(CC2OC(O)(CC(O)CC3OC3\C=C\C(=O)O1)CC(O)C2C(O)=O)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O

> <pd_targets>
{KDM4E,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{NATAMYCIN,pimaricin,7681-93-8,7681938,MLS000069611,SCHEMBL3778170,CHEMBL3207725,HMS2093P07,Pharmakon1600-01505560,Pharmakon160001505560,NSC759167,NSC-759167,SMR000058788,SBI-0206801.P001,SBI0206801.P
001,AB00489999_02,AB0048999902,AB00489999-02,"AB00489999 02",SR-05000001736,SR05000001736,SR-05000001736-1,SR050000017361,1505560}

> <pdid>
PD007461

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9939594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 O   0  0
   -6.4983   -0.7414    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 11 18  2  0
 18  7  1  0
 18 19  1  0
  9 20  1  0
 20 21  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18067

> <plate>
PLATE 005

> <well>
M11

> <supplier_cmpd_name>
Lodoxamide

> <ctcr_id>
11390

> <supplier_cmpd_id>
T4566

> <smiles>
OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#N

> <pd_targets>
{GPR35}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Kynurenic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)"}

> <broad_targets>
{}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Lodoxamide,53882-12-5,53882125,UNII-SPU695OD73,UNIISPU695OD73,Alomide,"U-42585E (free acid)","U42585E (free acid)",SPU695OD73,Lodoxamidum,"Alomide (TN)","2,2'-((2-Chloro-5-cyano-1,3-phenylene)bis(aza
nediyl))bis(2-oxoacetic acid)","2,2'((2Chloro5cyano1,3phenylene)bis(azanediyl))bis(2oxoacetic acid)",Lodoxamida,"Lodoxamide (INN:BAN)","Lodoxamidum (INN-Latin)","Lodoxamidum (INNLatin)",T4566}

> <pdid>
PD009224

> <targets>
{"Histamine Receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{44564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18068

> <plate>
PLATE 005

> <well>
M12

> <supplier_cmpd_name>
Levonorgestrel

> <ctcr_id>
619

> <supplier_cmpd_id>
T1263

> <smiles>
CC[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,6533-00-2,6533002,Spectrum_001019,Spectrum001019,Spectrum-001019,"Spectrum 001019",Spectrum2_001007,Spectrum2001007,Spectrum2-001007,"Spectrum2 001007",Spectrum3_000525,Spectrum3000525,Spe
ctrum3-000525,"Spectrum3 000525",Spectrum4_000454,Spectrum4000454,Spectrum4-000454,"Spectrum4 000454",Spectrum5_001236,Spectrum5001236,Spectrum5-001236,"Spectrum5 001236",BSPBio_002109,BSPBio002109,BS
PBio-002109,"BSPBio 002109",KBioGR_000868,KBioGR000868,KBioGR-000868,"KBioGR 000868",KBioSS_001499,KBioSS001499,KBioSS-001499,"KBioSS 001499",DivK1c_000608,DivK1c000608,DivK1c-000608,"DivK1c 000608",S
PECTRUM1500441,SPBio_001133,SPBio001133,SPBio-001133,"SPBio 001133",CHEMBL4571597,SCHEMBL14360765,CHEBI:91741,HMS501O10,KB,T1263,T2597,1500441,Levonorgestrel,Norgestrel,NORGESTREL}

> <pdid>
PD001660

> <targets>
{Reactive Oxygen Species}

> <classes>
{progestogen,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5702096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 10  0  0  0  0            999 V2000
   13.8933   -1.8789    0.0000 H   0  3
   11.3933   -1.8789    0.0000 H   0  3
    8.8933   -1.8789    0.0000 Cl  0  5
    6.3933   -1.8789    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18069

> <plate>
PLATE 005

> <well>
M13

> <supplier_cmpd_name>
Betahistine dihydrochloride

> <ctcr_id>
3499

> <supplier_cmpd_id>
T0246

> <smiles>
[H+].[H+].[Cl-].[Cl-].CNCCc1ccccn1

> <pd_targets>
{ALOX15,ALDH1A1,HRH3,TAAR1,HRH1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor","Trace amine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,"Histamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","GPCR ligand binding","Leishmania infection","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth 
and survival","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH1,HRH3}

> <broad_moa>
{"histamine receptor agonist","histamine receptor antagonist"}

> <synonyms>
{"Betahistine dihydrochloride",5579-84-0,5579840,"Betahistine hydrochloride","Betahistine 2HCl",Serc,"Betahistine HCl",Betaserc,Microser,Antivom,"2-Pyridineethanamine, N-methyl-, dihydrochloride","2Py
ridineethanamine, Nmethyl, dihydrochloride","Betahistine (dihydrochloride)",UNII-49K,UNII49K,T4195,1500670,Betahistine,"BETAHISTINE HYDROCHLORIDE"}

> <pdid>
PD009287

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{68643,57515925}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 S   0  0
    0.1801   -6.9172    0.0000 C   0  0
   -0.8360   -8.0206    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18070

> <plate>
PLATE 005

> <well>
M14

> <supplier_cmpd_name>
Fluticasone propionate

> <ctcr_id>
7789

> <supplier_cmpd_id>
T0188

> <smiles>
CCC(=O)O[C@]1([C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)SCF

> <pd_targets>
{NR3C1,PGR,NR3C2,PLA2G4A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Glycerophospholipid turnover","Steroid hormone receptors","Phospholipase A<sub>2</sub>","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Signal Transduction","RNA Polymerase II Transcription","Post-translational protein modification","Signaling by GPCR","Generic Transcription
 Pathway",SUMOylation,"GPCR downstream signalling","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","G alpha (i) signalling events","FOXO-mediated transcription of oxidative s
tress","metabolic and neuronal genes","SUMOylation of intracellular receptors","Opioid Signalling","G-protein mediated events","PLC beta mediated events","Ca-dependent events","phospho-PLA2 pathway"}

> <broad_targets>
{NR3C1,NR3C2,PGR,PLA2G4A}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SW219965-1,BRD-K40517875-001-01-0,S1992,"Fluticasone propionate"}

> <pdid>
PD000354

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010019}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
    9.0991   -0.7603    0.0000 C   0  0
    7.7988   -1.5080    0.0000 N   0  0
    7.7966   -3.0080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 C   0  0
    3.8999   -0.7523    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 N   0  0
   12.8998   -0.3757    0.0000 O   0  0
   12.8998   -1.8757    0.0000 C   0  0
   11.6006   -2.6252    0.0000 O   0  0
   14.1998   -2.6257    0.0000 C   0  0
   15.4998   -1.8757    0.0000 C   0  0
   16.7998   -2.6257    0.0000 C   0  0
   16.7998   -4.1257    0.0000 O   0  0
   18.0991   -1.8761    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18071

> <plate>
PLATE 005

> <well>
M15

> <supplier_cmpd_name>
Doxylamine succinate

> <ctcr_id>
5924

> <supplier_cmpd_id>
T1115

> <smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxylamine succinate",562-10-7,562107,"562 10 7",Decapryn,"Doxylamine (succinate)","Doxylamine succinate salt","Evigoa D","A-H Injection","AH Injection","A H Injection","Decapryn Succinate",Unisom,"
Doxylamine hydrogen succinate",D,T1115,SAM001247030,1500267,Prestw-27,CPD000058436,"DOXYLAMINE SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{hypnotic,antihistaminic}

> <pubchem_cids>
{11224,43833352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  3
 15  7  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18072

> <plate>
PLATE 005

> <well>
M16

> <supplier_cmpd_name>
PHTPP

> <ctcr_id>
12279

> <supplier_cmpd_id>
T4388

> <smiles>
C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormon
e receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{ESR2}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{PHTPP,805239-56-9,805239569,"4-(2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)PHENOL","4(2PHENYL5,7BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5A)PYRIMIDIN3YL)PHENOL","4-(2-phenyl-5,7-bis(trifluo
romethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol","4(2phenyl5,7bis(trifluoromethyl)pyrazolo(1,5a)pyrimidin3yl)phenol",CHEMBL191066,GTPL3461,SCHEMBL15556029,BDBM19452,C20H11F6N3O,CHEBI:93344,Pyrazolo,T438
8}

> <pdid>
PD018081

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11201035}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 10  0  0  0  0            999 V2000
   13.8933   -1.8789    0.0000 H   0  3
   11.3933   -1.8789    0.0000 H   0  3
    8.8933   -1.8789    0.0000 Cl  0  5
    6.3933   -1.8789    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18073

> <plate>
PLATE 005

> <well>
M17

> <supplier_cmpd_name>
Betahistine

> <ctcr_id>
3499

> <supplier_cmpd_id>
T4195

> <smiles>
[H+].[H+].[Cl-].[Cl-].CNCCc1ccccn1

> <pd_targets>
{ALOX15,ALDH1A1,HRH3,TAAR1,HRH1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor","Trace amine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,"Histamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","GPCR ligand binding","Leishmania infection","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth 
and survival","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH1,HRH3}

> <broad_moa>
{"histamine receptor agonist","histamine receptor antagonist"}

> <synonyms>
{"Betahistine dihydrochloride",5579-84-0,5579840,"Betahistine hydrochloride","Betahistine 2HCl",Serc,"Betahistine HCl",Betaserc,Microser,Antivom,"2-Pyridineethanamine, N-methyl-, dihydrochloride","2Py
ridineethanamine, Nmethyl, dihydrochloride","Betahistine (dihydrochloride)",UNII-49K,UNII49K,T4195,1500670,Betahistine,"BETAHISTINE HYDROCHLORIDE"}

> <pdid>
PD009287

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{68643,57515925}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.4266    1.7302    0.0000 C   0  0  1  0  0  0
   -3.8884    1.4020    0.0000 C   0  0  2  0  0  0
   -4.9044    2.5055    0.0000 C   0  0
   -4.3365   -0.0295    0.0000 O   0  0
   -1.8253    3.1044    0.0000 C   0  0
   -0.3326    2.9571    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6640    0.1279    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    6.4952   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  5  9  1  1
  9 10  1  0
  3 10  1  1
  4 11  1  0
 11 12  1  0
  1 12  1  1
  4 13  1  1
  2 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 21 16  1  0
 21 22  1  1
 18 23  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18074

> <plate>
PLATE 005

> <well>
M18

> <supplier_cmpd_name>
5Beta-Pregnane-3Alpha,20alpha-Diol

> <ctcr_id>
12280

> <supplier_cmpd_id>
T1688

> <smiles>
[C@@H]12[C@H]([C@H]3[C@@]([C@@H]([C@H](C)O)CC3)(CC1)C)CC[C@@H]1C[C@@H](CC[C@]21C)O

> <pd_targets>
{LMNA,GPBAR1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETAPREGNANE3ALPH,pregnanediol,80-92-2,80922,Pregnandiol,"5beta-Pregnane-3alpha,20alpha-diol","5betaPregnane3alpha,20alphadiol",UNII-JR3JD1Y22C,UNIIJR3JD1Y22C,JR3JD1Y22C,"Pregnane-3,20-diol, (3a,5b,2
0S)-","Pregnane3,20diol, (3a,5b,20S)",CHEBI:8387,"NSC 1612","5.beta.-Pregnane,20.alpha.-dihydroxy-","5.beta.Pregnane,20.alpha.dihydroxy","Pregnandiol (JAN)",Pregnane-3,Pregnane3,(3.alp,T1688,"5Beta-Pr
egnane-3Alpha,20alpha-Diol"}

> <pdid>
PD014487

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{219833}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4978    0.0000 C   0  0
   -3.8991    0.7455    0.0000 N   0  0
   -3.8934   -0.7554    0.0000 C   0  0
   -2.5913   -1.5017    0.0000 C   0  0
   -2.5857   -3.0025    0.0000 N   0  0
   -1.2844   -3.7485    0.0000 C   0  0
   -3.8822   -3.7570    0.0000 C   0  0
   -5.2003    1.4933    0.0000 C   0  0
   -5.2076    2.9933    0.0000 C   0  0
   -6.5102    3.7370    0.0000 C   0  0
   -7.8056    2.9808    0.0000 C   0  0
   -7.7984    1.4808    0.0000 C   0  0
   -6.4958    0.7371    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18075

> <plate>
PLATE 005

> <well>
M19

> <supplier_cmpd_name>
Pyrilamine maleate

> <ctcr_id>
7330

> <supplier_cmpd_id>
T1232

> <smiles>
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1

> <pd_targets>
{HRH1,HRH4,CYP2C19,CHRM1,CYP2D6,ADORA3,KMT2A,MEN1,TSHR,LMNA,KCNH2,CYP3A4,CYP1A2,ALDH1A1,PMP22,BLM,AMPC,HTR2C,HTR2B,SLC6A4,HTR2A,ADRA2A,SIGMAR1,SLC6A3}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel","Unclassified protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Reader,"Voltage-gate
d ion channel",Oxidoreductase,Hydrolase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2",Bromodomain,"Peptide receptor (family A GPCR)","Potassium cha
nnels","Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nucleotide-like receptor
 (family A GPCR)","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Histamine receptor","Cy
tochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","SLC superfamily of solute carriers","Sigma receptor
s","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Adenosine receptors","Glycoprotein hormone receptors","Potassium channels","CYP3 family","CYP1 
family","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Voltage-gated potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Cell Cycle","Muscle contraction","Developmental Biology","DNA Repair","Neuronal System","Signaling by GPCR","Biological oxidations","Infectious disease",Mito
tic,"Cardiac conduction","Metabolism of lipids","Nervous system development","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Disorders of transmembrane transporters","GPCR li
gand binding","Phase I - Functionalization of compounds","Leishmania infection","M Phase","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-m
ediated initiation of Schwann cell myelination","Homology Directed Repair","Neurotransmitter clearance","SARS-CoV Infections","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Cytoch
rome P450 - arranged by substrate type","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR through Homologous Recomb
ination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine
 ligand-binding receptors",Xenobiotics,"Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR 
through Homologous Recombination (HRR)","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production"
,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Serotonin recep
tors",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{pyrilamine,Mepyramine,Pyranisamine,91-84-9,91849,Anthisan,Dorantamin,Mepiramine,Kriptin,Antalergan,Antallergan,Histapyran,Neoantergan,Anhistabs,Anhistol,Antamine,Copsamine,Coradon,Harvamine,Histacap,
Histalon,Histasan,Maranhist,Mepyren,Nyscaps,Paraminyl,Py,S4382,"Pyrilamine Maleate"}

> <pdid>
PD009551

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{4992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8807   -5.9176    0.0000 O   0  0
    7.4102   -7.3427    0.0000 C   0  0
    8.4085   -8.4634    0.0000 C   0  0
    7.9380   -9.8886    0.0000 N   0  0
    8.9341  -11.0101    0.0000 C   0  0
    8.4610  -12.4335    0.0000 C   0  0
    6.9917  -12.7355    0.0000 C   0  0
    5.9956  -11.6141    0.0000 C   0  0
    6.4687  -10.1906    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18076

> <plate>
PLATE 005

> <well>
M20

> <supplier_cmpd_name>
Raloxifene hydrochloride

> <ctcr_id>
4185

> <supplier_cmpd_id>
T1549

> <smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <pd_targets>
{ESR1,MAPT,FFP,ALOX15,TP53,UBE2N,ESR2,LMNA,ALDH1A1,AMPC,NPSR1,FTL,HTT,LEF,BLM,NFO,NS1,HSD17B10,RORC,PMP22,GMNN,KMT2A,CYP3A4,HLA-A,MEN1,AOX1,PLD1,CYP2D6,ADRA1A,C5,CYP2C19,CYP2C9,NFKB1,HTR1B,GPER1,EBP,T
HPO,SIGMAR1,ERG2,TSHR,CHRM1,PLD2,ADRA1B,RECQL,NR1H4,HTR2B,ADRA2B,DRD3,TACR2,MTOR,SLC6A3,OPRD1,FYN,SLC6A4,NR1I2,ACHE,ADRA1D,OPRK1,OPRM1,HTR2C,ADRA2A,ADRA2C,HTR2A,SLC6A2,DRD2,HTR6,ADORA2A}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Surface antigen","Secreted protein",Transporter,"Nuc
lear receptor",Transferase,Oxidoreductase,Aminoacyltransferase,Hydrolase,"Family A G protein-coupled receptor",Protease,Reader,"Cytochrome P450",Isomerase,Kinase,"Electrochemical transporter","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Short peptide receptor (family A GPCR)","Metal
lo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan
","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Atypical protein kinase group","SLC06 neurotransmitter transporter family","TK pr
otein kinase group","Nuclear hormone receptor subfamily 1 group I","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamil
y 3 group A member 2","Neuropeptide receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","C
ytochrome P450 2C19","Cytochrome P450 2C9","Cysteine protease C1A family","Serotonin receptor","Steroid-like ligand receptor","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group H mem
ber 4","Dopamine receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","A
denosine receptor","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Glycerophosphol
ipid turnover","Sigma receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Acetylcholine turnover","Steroid hormone receptors",Lipoxygenases,"Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Phosphatidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset",Adrenocept
ors,"5-Hydroxytryptamine receptors","G protein-coupled estrogen receptor","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","1H. Liver X receptor-like receptors","Dopamine recept
ors","Tachykinin receptors",Atypical,"SLC6 neurotransmitter transporter family","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Adenosine receptors","3A. Estrogen recept
ors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Immune System","Signal Transduction",Disease,"Vesicle-mediated transport","DNA Repair","Developmental Biology",Hemostasis,
"Metabolism of proteins","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Intracellular signaling by se
cond messengers",Mitotic,"Biological oxidations","Infectious disease","Membrane Trafficking","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Nervous system development","
Adaptive Immune System","Metabolism of vitamins and cofactors","Signaling by GPCR","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Disorders of transmembrane t
ransporters","Post-translational protein modification","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving media
tors (SPMs)","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Leishmania infection","trans-Golgi Network
 Vesicle Budding","Uptake and actions of bacterial toxins","Homology Directed Repair","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G
1 phase and G1/S transition","Class I MHC mediated antigen processing & presentation","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Signaling by
 Interleukins","Metabolism of steroids","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","SLC transporter disorders","HIV Infection","Neurotransmitter clearance",SUMOylation,"GPCR downstr
eam signalling","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenes
is","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","G
1/S Transition","Biosynthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Cytochrome P450 - arrange
d by substrate type","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cholesterol biosynthesis","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Transcri
ptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylat
e target proteins","G alpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","RUNX1 regulates estrogen receptor mediated transcription","Post NMDA receptor activation even
ts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88-independent TLR4 cascade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","Anti-inflammatory respons
e favouring Leishmania parasite infection","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Activation o
f the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","Endosomal/Vacuolar pathway","Synthesis of PA",Xenobio
tics,"Amine ligand-binding receptors","Peptide ligand-binding receptors","Interleukin-1 signaling","Cholesterol biosynthesis via desmosterol","Synthesis of bile acids and bile salts","Regulation of TP
53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Opioid Signal
ling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembl
y","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Serotonin receptors","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Dopamine receptors","Tachykinin receptors bind tachyk
inins","Regulation of TP53 Expression and Degradation","Nef and signal transduction","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"
,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{raloxifene,84449-90-1,84449901,Keoxifene,Evista,"Raloxifenum (Latin)","Raloxifeno (Spanish)",Raloxifenum,Raloxifeno,"LY 139481",LY-139481,LY139481,UNII-YX9162EO3I,UNIIYX9162EO3I,Optruma,CHEMBL81,"Keo
xifene; LY 139481;",CHEBI:8772,YX9162EO3I,RAL,"Raloxifene (INN:BAN)",T1549,747974,"NSC 747974","Raloxifene hydrochloride",Raloxifene}

> <pdid>
PD004108

> <targets>
{}

> <classes>
{SERM}

> <pubchem_cids>
{5035}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1965   -1.5076    0.0000 N   0  0
   -5.3353   -2.9884    0.0000 C   0  0
   -6.8027   -3.2993    0.0000 C   0  0
   -7.5519   -1.9998    0.0000 C   0  0
   -6.5475   -0.8857    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
    5.0987    2.2491    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18077

> <plate>
PLATE 005

> <well>
M21

> <supplier_cmpd_name>
Triprolidine hydrochloride

> <ctcr_id>
10993

> <supplier_cmpd_id>
T1030

> <smiles>
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1.Cl

> <pd_targets>
{NS1,PMP22,LMNA,BLM,NPSR1,GMNN,HRH1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short pep
tide receptor (family A GPCR)","Monoamine receptor","Neuropeptide receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide S receptor","Histamine receptors"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair",Disease,"Signal Transduction","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","Infectious disease","Signaling by GPCR","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","M Phase","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Mitotic Metaphase and
 Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Class A/1 (Rhodopsin-like receptors)","Mitotic Ana
phase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Initiation of Nuclear Envelope (NE) Refor
mation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Triprolidine hydrochloride","Triprolidine HCL",Venen,550-70-9,550709,Pro-Actidil,ProActidil,Pro-Entra,ProEntra,"trans-Triprolidine hydrochloride","transTriprolidine hydrochloride",6138-79-0,6138790,
UNII-NG7A104R3J,UNIING7A104R3J,"Triprolidine hydrochloride anhydrous",MLS000028751,NG7A104R3J,Actidilat,CHEBI:8,T1030}

> <pdid>
PD010033

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5702129}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18078

> <plate>
PLATE 005

> <well>
M22

> <supplier_cmpd_name>
Hexestrol

> <ctcr_id>
7504

> <supplier_cmpd_id>
T6533

> <smiles>
CC[C@@H]([C@@H](CC)c1ccc(O)cc1)c2ccc(O)cc2

> <pd_targets>
{CYP3A4,MAPT,AMPC,ALOX15,ESR1,FTL,CYP2C19,CYP2D6,CYP2C9,ESR2,LMNA,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein","Cytochrome P450",Hydrolase,Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 3","Nuclea
r hormone receptor subfamily 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 2C","Cytochrome
 P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrom
e P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","CYP3 family",Lipoxygenases,"Steroid hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","3A
. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Cell Cycle","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcriptio
n","Membrane Trafficking","Biological oxidations",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcr
iption Pathway","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","M Phase","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Bi
osynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesi
s of maresins","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","RUNX1 regulates estrogen receptor mediated transcription",Xenobiotics,"Mitotic Anaphase","Biosynthesis of maresin-l
ike SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AKR1C1,ESR1,ESR2}

> <broad_moa>
{"synthetic estrogen"}

> <synonyms>
{hexestrol,meso-Hexestrol,mesoHexestrol,84-16-2,84162,Hexoestrol,Hexanoestrol,Hexestrofen,Estra-Plex,EstraPlex,Cycloestrol,Mesohexestrol,Synestrol,Erythrohexestrol,Estrifar,Estronal,Extra-plex,Extrapl
ex,Hormoestrol,Dihydrostilbestrol,Sinestrol,Synthovo,Syntrogene,"meso hexestrol",me,S2473,Hexestrol}

> <pdid>
PD001710

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{192197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    8.9915    1.1470    0.0000 Cl  0  0
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5937    6.0074    0.0000 N   0  0
    1.2413    5.3885    0.0000 C   0  0
    0.2393    6.5048    0.0000 C   0  0
    0.9913    7.8027    0.0000 C   0  0
    2.4581    7.4885    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18079

> <plate>
PLATE 005

> <well>
N3

> <supplier_cmpd_name>
LDC-4297 HCl (1453834-21-3(free base))

> <ctcr_id>
12281

> <supplier_cmpd_id>
T4417

> <smiles>
Cl.CC(C)c1cnn2c(nc(nc12)OC3CCCNC3)NCc5ccccc5n4cccn4

> <pd_targets>
{CDK2,CDK1,CDK9,CDK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfami
ly"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK1 subfamily","CDK9 subfamily","CDK7 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Infectious disease","Generic Transcription Pathway","Regulation of mitotic cell cycle","HIV Infection
","Transcriptional Regulation by TP53","APC/C-mediated degradation of cell cycle proteins","HIV Life Cycle","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of m
itotic proteins","Late Phase of HIV Life Cycle","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Regulation of 
TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Cdc20:Phospho-APC/C mediated degradation of 
Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4417,"LDC-4297 HCl (1453834-21-3(free base))"}

> <pdid>
PD063673

> <targets>
{CDK,CDK7}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{137958370}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18080

> <plate>
PLATE 005

> <well>
N4

> <supplier_cmpd_name>
Oxcarbazepine

> <ctcr_id>
249

> <supplier_cmpd_id>
T0440

> <smiles>
NC(=O)N1c2ccccc2CC(=O)c3ccccc13

> <pd_targets>
{KMT2A,ALD,BLM,FFP,CYP3A4,MAPT,KDM4E,NS1,MEN1,ALDH1A1,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SCN1B,SCN2B,SCN3B,SCN4B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Reader,Transferase,"Cytochrome P450",Eraser,Oxidoreductase,"Voltage-gated ion channel",Bromodomain,"Cytoch
rome P450 family 3","Lysine demethylase","Voltage-gated sodium channel","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,"Neuronal System","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Metabolism of lipids","Transmission across Chemical Syn
apses","Biological oxidations","Generic Transcription Pathway","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signa
l transmission","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-deri
ved SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Rec
ombination (HRR)","Biosynthesis of maresins","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of N
MDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{OXCARBAZEPINE,28721-07-5,28721075,Trileptal,Oxcarbamazepine,Oxcarbazepina,Oxcarbazepinum,"10-Oxo-10,11-dihydro-5H-dibenzo(b,f)azepine-5-carboxamide","10Oxo10,11dihydro5Hdibenzo(b,f)azepine5carboxamid
e","GP 47680",5-oxo-6H-benzo(b)(1)benzazepine-11-carboxamide,5oxo6Hbenzo(b)(1)benzazepine11carboxamide,KIN-493,KIN493,GP-47680,GP47680,10,11-Dihydro-10-oxo-5H-d,11Dihydro10oxo5Hd,T0440,SAM001246754,15
04243,Prestw-1156,Oxcarbazepine,CPD000048684}

> <pdid>
PD001213

> <targets>
{Apoptosis,Sodium Channel}

> <classes>
{antipsychotic,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{34312}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 O   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -9.0879   -0.7692    0.0000 N   0  0
   -7.7819   -3.0157    0.0000 C   0  0
   -9.0789   -3.7708    0.0000 C   0  0
   -9.0766   -5.2708    0.0000 C   0  0
  -10.3744   -6.0229    0.0000 C   0  0
  -11.6746   -5.2750    0.0000 C   0  0
  -11.6770   -3.7750    0.0000 C   0  0
  -10.3792   -3.0229    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 27  2  0
 27 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18081

> <plate>
PLATE 005

> <well>
N5

> <supplier_cmpd_name>
A-674563 HCl (552325-73-2(free base))

> <ctcr_id>
50

> <supplier_cmpd_id>
T4444

> <smiles>
Cc1[nH]nc2ccc(cc12)c3cncc(OCC(N)Cc4ccccc4)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AKT1,PKIA,PRKACA}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Kinome_836,Kinome836,Kinome-836,"Kinome 836",SCHEMBL2191613,CHEMBL2002726,SCHEMBL19867535,HMS3656F11,T4444,S2670,"A-674563 HCl (552325-73-2(free base))",A-674563}

> <pdid>

> <targets>
{PKA,CDK,Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{20744853}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18082

> <plate>
PLATE 005

> <well>
N6

> <supplier_cmpd_name>
Carbamazepine

> <ctcr_id>
1568

> <supplier_cmpd_id>
T0943

> <smiles>
NC(=O)N1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{TSHR,ALB,FZD8,SCN9A,LMNA,SCN4A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN5A,SCN7A,SCN8A,NR1I2}

> <pathway_gtopdb>
{"Membrane receptor","Secreted protein","Ion channel","Other nuclear protein","Transcription factor","Family A G protein-coupled receptor","Frizzled family G protein-coupled receptor","Voltage-gated i
on channel","Nuclear receptor","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gr
oup I","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone receptors","Glycoprotein hormone receptors","Class Frizzled GPCRs","Voltage-gated sodium channels"
,"1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Developmental Biology","Cell Cycle","Metabolism of proteins","Infectious disease","Metabolism of lipids","Signaling by WNT","Nervous system development",Mito
tic,"Post-translational protein modification","Leishmania infection","Metabolism of steroids","Beta-catenin independent WNT signaling","Axon guidance","M Phase",SUMOylation,"Leishmania parasite growth
 and survival","Bile acid and bile salt metabolism","PCP/CE pathway","L1CAM interactions","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","Anti-inflammatory response favou
ring Leishmania parasite infection","Recycling of bile acids and salts","Asymmetric localization of PCP proteins","Interaction between L1 and Ankyrins","Mitotic Anaphase","SUMOylation of intracellular
 receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"carboxamide antiepileptic"}

> <synonyms>
{carbamazepine,298-46-4,298464,Tegretol,Carbamazepen,"5H-Dibenzo(b,f)azepine-5-carboxamide","5HDibenzo(b,f)azepine5carboxamide",Carbazepine,Finlepsin,Biston,Equetro,"5H-Dibenz(b,f)azepine-5-carboxamid
e","5HDibenz(b,f)azepine5carboxamide",Carbamezepine,Tegretal,Epitol,Karbamazepin,Carbatrol,Neurotol,Timonil,Carbamazepin,T0943,SAM002264603,1500159,Prestw-52,Carbamazepine,CPD001227191,CARBAMAZEPINE}

> <pdid>
PD002445

> <targets>
{}

> <classes>
{analgesic,anticonvulsant}

> <pubchem_cids>
{2554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 S   0  0
    2.5933   -4.5058    0.0000 O   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1863   -7.5109    0.0000 C   0  0
    6.4838   -8.2636    0.0000 C   0  0
    7.7844   -7.5162    0.0000 C   0  0
    7.7875   -6.0162    0.0000 C   0  0
    6.4900   -5.2636    0.0000 C   0  0
    9.0842   -8.2667    0.0000 C   0  0
    9.0837   -9.7667    0.0000 C   0  0
   10.3837   -7.5175    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18083

> <plate>
PLATE 005

> <well>
N7

> <supplier_cmpd_name>
Hydroxyhexamide

> <ctcr_id>
11370

> <supplier_cmpd_id>
T0150

> <smiles>
O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(cc2)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYHEXAMIDE,3168-01-2,3168012,(+/-)-Hydroxyhexamid,(+/)Hydroxyhexamid,"( inverted exclamation markA)-Hydroxyhexamid","( inverted exclamation markA)Hydroxyhexamid",CHEMBL2105052,SCHEMBL22120282,DT
XSID50953633,CHEBI:168619,BCP29980,HY-B1103,HYB1103,MFCD00871870,N-((Cyclohexylamino)carbonyl)-4-(1-hydroxyethyl)benzenes,N((Cyclohexylamino)carbonyl)4(1hydroxyethyl)benzenes,T0150,Hydroxyhexamide}

> <pdid>
PD055188

> <targets>
{"ATP-sensitive potassium (KATP) channels"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{18497}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 52  0  0  1  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0  2  0  0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0  2  0  0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0  1  0  0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0  2  0  0  0
    1.9854    1.8163    0.0000 O   0  0
    4.1059    3.2791    0.0000 C   0  0  1  0  0  0
    5.1381    4.3572    0.0000 O   0  0
    4.7255    5.7993    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0  2  0  0  0
    5.9156    1.6711    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0  2  0  0  0
    3.3223   -1.1613    0.0000 O   0  0
    4.8213   -1.0878    0.0000 C   0  0
    5.2780   -0.1982    0.0000 C   0  0
    5.6348   -2.3480    0.0000 O   0  0
    1.9058   -1.0650    0.0000 C   0  0  1  0  0  0
    0.6796   -1.2822    0.0000 C   0  0  2  0  0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0  1  0  0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0  1  0  0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4389    0.6181    0.0000 C   0  0
    3.4252   -0.4875    0.0000 O   0  0
    5.9039    0.2923    0.0000 C   0  0
    6.3571   -1.1376    0.0000 C   0  0
    7.8220   -1.4602    0.0000 C   0  0
    8.8338   -0.3529    0.0000 C   0  0
    8.3808    1.0770    0.0000 C   0  0
    6.9159    1.3997    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 12  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 25  1  1
 30 31  1  0
 31 32  1  6
 32 33  1  0
 31 34  1  0
 34  5  1  0
 34 15  1  0
 30 35  1  0
 35  3  1  6
 35 15  1  0
 25 36  1  0
 36 16  1  0
 36 37  1  0
 37 18  1  0
 37 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18084

> <plate>
PLATE 005

> <well>
N8

> <supplier_cmpd_name>
Aconitine

> <ctcr_id>
1305

> <supplier_cmpd_id>
T2135

> <smiles>
CCN1C[C@]2(COC)[C@H](O)CC(OC)[C@@]34C5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@H]([C@H](OC)C23)[C@@H]14)C5[C@H]6OC(=O)c7ccccc7

> <pd_targets>
{SCN2A,SCN5A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{aconitine,SR-05000002091,SR05000002091,Spectrum_000207,Spectrum000207,Spectrum-000207,"Spectrum 000207",Spectrum2_000637,Spectrum2000637,Spectrum2-000637,"Spectrum2 000637",Spectrum3_000269,Spectrum3
000269,Spectrum3-000269,"Spectrum3 000269",Spectrum4_001636,Spectrum4001636,Spectrum4-001636,"Spectrum4 001636",Spectrum5_000451,Spectrum5000451,Spectrum5-000451,"Spectrum5 000451",BSPBio_001718,BSPBi
o001718,BSPBio-001718,"BSPBio 001718",KBioGR_002071,KBioGR002071,KBioGR-002071,"KBioGR 002071",KBioSS_000687,KBioSS000687,KBioSS-000687,"KBioSS 000687",DivK1c_000122,DivK1c000122,DivK1c-000122,"DivK1c
 000122",SPECTRUM1500655,SPBio_000634,SPBio000634,SPBio-000634,"SPBio 000634",HMS500G04,KBio1_000122,KBio1000122,KBio1-000122,"KBio1 000122",KBio2_000687,KBio2000687,KBio2-000687,"KBio2 000687",KBio2_
003255,KBio2003255,KBio2-003255,"KBio2 003255",KB,1500655,ACONITINE}

> <pdid>
PD012058

> <targets>
{}

> <classes>
{"and cardiotoxin",antipyretic,"anesthetic (gastric)"}

> <pubchem_cids>
{6708463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.6110  -12.0005    0.0000 S   0  0
   -1.3117  -12.7501    0.0000 O   0  0
   -2.6103  -13.5005    0.0000 O   0  0
   -3.9102  -12.7517    0.0000 N   0  0
   -3.9103  -14.2526    0.0000 C   0  0
   -2.6110  -15.0022    0.0000 O   0  0
   -5.2096  -15.0038    0.0000 N   0  0
   -5.2096  -16.5046    0.0000 C   0  0
   -6.5071  -17.2573    0.0000 C   0  0
   -6.5041  -18.7573    0.0000 C   0  0
   -5.2035  -19.5047    0.0000 C   0  0
   -3.9060  -18.7521    0.0000 C   0  0
   -3.9090  -17.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18085

> <plate>
PLATE 005

> <well>
N9

> <supplier_cmpd_name>
Glyburide

> <ctcr_id>
6831

> <supplier_cmpd_id>
T1634

> <smiles>
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3

> <pd_targets>
{CYP2C19,BLM,RORC,CYP2C9,ABCB11,CISD1,KCNH2,LMNA,TSHR,HIF1A,PMP22,NS1,ALD,CYP3A4,PPARG,KCNK2,MAPT,KCNJ11,ABCC9,ALDH1A1,CYP2D6,NLRP3,CHRM1,CFTR,CYP1A2,SLC22A7,SLCO1B1,SLC22A6,ABCC3,ABCC8,SLC15A1,SLC15A
2,ABCC4,SLCO2B1,KCNJ8,ABCA1,CPT1A,TRPM4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Unclassified protein","Ion channel","Other nuclear protein","Membrane receptor","Other cytosolic protein","Cytochrome P450","Nuclear receptor","Primary acti
ve transporter","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Other ion channel","Electrochemical transporter",Transferase,"Cytochrome P450 family 2","Nuclear hormo
ne receptor subfamily 1","ATP-binding cassette","Potassium channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Chloride channel","Cytochr
ome P450 family 1","SLC superfamily of solute carriers","Transient receptor potential channel","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Voltage-gate
d potassium channel","Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Cyt
ochrome P450 family 2D","Monoamine receptor","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 1A","SLC22 family of organic cation and anion transporters","SLC21/SLCO famil
y of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","C
ytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","G protein-coupled receptors","Catal
ytic receptors","Other ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","ABCB subfamily","Potassium channels","Glycoprotei
n hormone receptors","CYP3 family","1C. Peroxisome proliferator-activated receptors","Pattern recognition receptors","Acetylcholine receptors (muscarinic)","Chloride channels","CYP1 family","SLC22 fam
ily of organic cation and anion transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Transient Receptor Pote
ntial channels","Voltage-gated potassium channels","Two P domain potassium channels","Inwardly rectifying potassium channels","NOD-like receptor family",CFTR,"Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Gene expression (Transcription)","Muscle contraction","Cell Cycle",Disease,"Cellular responses to external stimuli","Developmental Biology","Neuronal System","Signal Transduc
tion",Autophagy,"Transport of small molecules",Hemostasis,"Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Metabolism of lipids","Cardiac conduction",Mitotic
,"Infectious disease","Cellular responses to stress","Nervous system development","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Signaling by G
PCR",Macroautophagy,"SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Ion channel transport","Phase I - Functionalization of compounds","Homology Directed Repai
r","Generic Transcription Pathway","Metabolism of steroids","Phase 3 - rapid repolarisation","M Phase","Leishmania infection","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Tandem pore domain potassium channels","Neurotransmitter receptors and postsynaptic signal transmission","ABC transpo
rter disorders","GPCR ligand binding","Selective autophagy","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopep
tides","Response to elevated platelet cytosolic Ca2+","Transport of vitamins",nucleosides,"and related molecules","Inwardly rectifying K+ channels","Fatty acid metabolism","Stimuli-sensing channels","
Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Transcriptional
 Regulation by MECP2","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective ABCC8 can cause hypo- and hyper-glycemias","Ethanol oxidation","Cell rec
ruitment (pro-inflammatory response)","Class A/1 (Rhodopsin-like receptors)",Aggrephagy,"Organic cation/anion/zwitterion transport","Proton/oligopeptide cotransporters","Platelet degranulation","Trans
port of organic anions","ATP sensitive Potassium channels","Defective ABCC9 causes CMD10","ATFB12 and Cantu syndrome","Defective ABCA1 causes TGD","Carnitine metabolism","TRP channels",Xenobiotics,"HD
R through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresins","MECP2 regulates transcription factors","Post NMDA receptor activation events","Purinergic signaling in leishmaniasis infection","Amine ligand-bindin
g receptors","Organic anion transport","Recycling of bile acids and salts","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Muscarinic acetylc
holine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"
}

> <broad_targets>
{ABCA1,ABCB11,ABCC8,ABCC9,CFTR,CPT1A,KCNJ1,KCNJ11,KCNJ5,KCNJ8,SLCO2B1}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue",sulfonylurea}

> <synonyms>
{glyburide,Glibenclamide,10238-21-8,10238218,Glybenclamide,Glynase,Micronase,Diabeta,Daonil,Euglucon,Maninil,Semi-daonil,Semidaonil,Apo-Glibenclamide,ApoGlibenclamide,"Euglucon 5",Azuglucon,Bastiverit
,Benclamin,Betanase,Duraglucon,Euglucan,Euglykon,Glibenil,Glucolon,Orabetic,Prodiab,T1634,SAM002564212,2300229,Prestw-316,Glyburide,CPD000058229,GLYBURIDE}

> <pdid>
PD000061

> <targets>
{Autophagy,CFTR,P-glycoprotein,Potassium Channel}

> <classes>
{antihyperglycemic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3488}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    8.9894   -3.3824    0.0000 Cl  0  0
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 21 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18086

> <plate>
PLATE 005

> <well>
N10

> <supplier_cmpd_name>
Acecainide

> <ctcr_id>
5999

> <supplier_cmpd_id>
T0249

> <smiles>
Cl.CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1

> <pd_targets>
{BLM,POLB,CYP3A4,THRB,SMN1,KCNH2,NFKB1,ALDH1A1,CHRM1,SLC22A1,SLC22A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Ion channel","Other cytosolic protein","Membrane receptor",Transporter,"Cytochrome P450","Nuclear receptor",Reader,"Voltage-gated ion channel",Ox
idoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","Potassium c
hannels","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Tudor domain","Voltage-gated potassi
um channel","Monoamine receptor","SLC22 family of organic cation and anion transporters","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels","G protein-coupled receptors","SLC superfamily of solute carriers","CYP3 famil
y","1A. Thyroid hormone receptors","Potassium channels","Acetylcholine receptors (muscarinic)","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels","Organic catio
n transporters (OCT)"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Metabolism of proteins","Metabolism of RNA","Muscle contraction","Immune System","Signal Transduction","Transport of small molecules","DNA Double-Strand Break Repair","Base E
xcision Repair","Metabolism of lipids","Post-translational protein modification","Metabolism of non-coding RNA","Cardiac conduction","Cytokine Signaling in Immune system","Biological oxidations","Sign
aling by GPCR","SLC-mediated transmembrane transport","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"snRNP 
Assembly","Phase 3 - rapid repolarisation","Signaling by Interleukins","Phase I - Functionalization of compounds","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amin
e compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived S
PMs","SUMO E3 ligases SUMOylate target proteins","Interleukin-1 family signaling","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","HDR through Ho
mologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","SUMOylation of intracellular receptors","Interleukin-1 signaling","Amine ligand-binding recep
tors","Organic cation transport","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Pre
synaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"polarization inhibitor"}

> <synonyms>
{"Benzamide, 4-(acetylamino)-N-(2-(diethylamino)ethyl)-, monohydrochloride","Benzamide, 4(acetylamino)N(2(diethylamino)ethyl), monohydrochloride","Acecainide hydrochloride",34118-92-8,34118928,"N-ACET
YLPROCAINAMIDE HYDROCHLORIDE","NACETYLPROCAINAMIDE HYDROCHLORIDE","Acecainide HCl",NAPA,UNII-B9K738KX14,UNIIB9K738KX14,4-acetamido-N-(2-(diethylamino)ethyl)be,4acetamidoN(2(diethylamino)ethyl)be,T3575
,T0249,2300154,Acecainide,"ACECAINIDE HYDROCHLORIDE"}

> <pdid>
PD013603

> <targets>
{}

> <classes>
{antiarrhythmic}

> <pubchem_cids>
{71417,67108272}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -3.9096    3.7485    0.0000 O   0  0
   -6.5074    3.7399    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18087

> <plate>
PLATE 005

> <well>
N11

> <supplier_cmpd_name>
Nateglinide

> <ctcr_id>
1741

> <supplier_cmpd_id>
T1674

> <smiles>
CC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O

> <pd_targets>
{SLC15A2,SLC22A6,ABCC8,KCNJ11,PPARG,LMNA,ALD}

> <pathway_gtopdb>
{Transporter,"Ion channel","Transcription factor","Other nuclear protein",Enzyme,"Electrochemical transporter","Voltage-gated ion channel","Primary active transporter","Nuclear receptor",Protease,"SLC
 superfamily of solute carriers","Potassium channels","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Cysteine protease","SLC15 family of peptide transporters","SLC22 family of organic 
cation and anion transporters","Inwardly rectifying potassium channel","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1
 group C member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","ATP-binding cassette transporter family","Nuclear hormone receptors","SLC15 family of peptide transporters","SLC22 family of organic catio
n and anion transporters","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Cell Cycle","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","RNA Polymerase II Transcription
",Mitotic,"Transport of inorganic cations/anions and amino acids/oligopeptides","Transport of bile salts and organic acids","metal ions and amine compounds","ABC transporter disorders","Generic Transc
ription Pathway","M Phase","Proton/oligopeptide cotransporters","Organic cation/anion/zwitterion transport","Defective ABCC8 can cause hypo- and hyper-glycemias","Transcriptional Regulation by MECP2",
"Mitotic Metaphase and Anaphase","Organic anion transport","MECP2 regulates transcription factors","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ11,PPARG}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{nateglinide,105816-04-4,105816044,Starlix,Fastic,Starsis,Trazec,A-4166,A4166,AY-4166,AY4166,SDZ-DJN-608,SDZDJN608,"DJN 608",DJN-608,DJN608,UNII-41X3PWK4O2,UNII41X3PWK4O2,"SDZ-DJN 608","SDZDJN 608","A
Y 4166","A 4166",MFCD00875706,CHEMBL783,"SDZ DJN 608",41X3PWK4O2,N-((trans-4-Isopropylcyclohexyl)carbonyl,N((trans4Isopropylcyclohexyl)carbonyl,T1674,1504258,Nateglinide,NATEGLINIDE}

> <pdid>
PD001209

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{5311309}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18088

> <plate>
PLATE 005

> <well>
N12

> <supplier_cmpd_name>
Lappaconitine

> <ctcr_id>
635

> <supplier_cmpd_id>
T2806

> <smiles>
Br.CCN1CC2(CCC(OC)C34C2CC(C13)C5(O)CC(OC)C6CC4C5(O)C6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Lappaconitine hydrobromide",97792-45-5,97792455,"Lappaconite HBr","Lappaconite Hydrobromide","Lappaconitine hydrobromide;Allapinin",BCP27654,CA0154,DB-057685,DB057685,T2806,T6560,S2387,Lappaconitine
}

> <pdid>
PD050065

> <targets>
{Others,P2X Receptor}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{19429219}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3849  -10.5127    0.0000 N   0  0
   11.6836   -9.7604    0.0000 S   0  0
   11.6810   -8.2604    0.0000 C   0  0
   12.9842  -10.5078    0.0000 O   0  0
   12.9812   -9.0080    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 22 28  1  0
 28 29  2  0
 29 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18089

> <plate>
PLATE 005

> <well>
N13

> <supplier_cmpd_name>
Dofetilide

> <ctcr_id>
3554

> <supplier_cmpd_id>
T6476

> <smiles>
CN(CCOc1ccc(N[S](C)(=O)=O)cc1)CCc2ccc(N[S](C)(=O)=O)cc2

> <pd_targets>
{GSC2,KCNH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,KCNH1,KCNK2,KCNJ12}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated calcium channel","Voltage-gated potassium channel","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels","Two P domain potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Cardiac conduction","Potassium Channels","Transmission across Chemical Synapses","Phase 3 - rapid repolarisation","Voltage gated Potassium channels","Tandem po
re domain potassium channels","Neurotransmitter receptors and postsynaptic signal transmission","TWIK related potassium channel (TREK)","GABA receptor activation","GABA B receptor activation","Activat
ion of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{KCNH1,KCNH2,KCNJ12,KCNK2}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{Dofetilide,115256-11-6,115256116,Tikosyn,Dofetilida,Dofetilidum,"Dofetilidum (INN-Latin)","Dofetilidum (INNLatin)","Dofetilida (INN-Spanish)","Dofetilida (INNSpanish)","UK 68798","UK-68,798","UK68,79
8",UK-68798,UK68798,"Dofetilide (Tikosyn)",UNII-R4Z9X1N2ND,UNIIR4Z9X1N2ND,C19H27N3O5S2,CHEMBL473,R4Z9X1N2ND,CHEBI:4681,NCGC00164549-01,NCGC0016454901,DSSTo,T6476,SAM001246621,CPD000466333}

> <pdid>
PD003019

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71329}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    7.6943   -4.1293    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18090

> <plate>
PLATE 005

> <well>
N14

> <supplier_cmpd_name>
Tolperisone hydrochloride

> <ctcr_id>
6766

> <supplier_cmpd_id>
T0511

> <smiles>
Cl.CC(CN1CCCCC1)C(=O)c2ccc(C)cc2

> <pd_targets>
{LMNA,ADRA2B,SIGMAR1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors",Adrenoceptors}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,Mitotic,"Signaling by GPCR","Infectious disease","M Phase","GPCR ligand binding","SARS-CoV Infections","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsi
n-like receptors)","Potential therapeutics for SARS","Mitotic Anaphase","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{CYP2C19,CYP2D6}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{"Tolperisone hydrochloride",3644-61-9,3644619,"Tolperisone HCl","Tolperisone (hydrochloride)","2,4'-Dimethyl-3-piperidinopropiophenone hydrochloride","2,4'Dimethyl3piperidinopropiophenone hydrochlori
de","2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride","2Methyl3piperidino1ptolylpropan1one hydrochloride",Midocalm,Muscalm,3644-61,364461,T0511,1501194,"TOLPERISONE HYDROCHLORIDE"}

> <pdid>
PD014588

> <targets>
{Others}

> <classes>
{muscle relaxant (skeletal),Others}

> <pubchem_cids>
{92965,45489856}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   11.3405   -5.2758    0.0000 C   0  0
    9.8788   -4.9390    0.0000 C   0  0
    8.8563   -6.0365    0.0000 C   0  0
    7.3946   -5.6997    0.0000 C   0  0
    6.9554   -4.2655    0.0000 C   0  0
    7.9779   -3.1680    0.0000 C   0  0
    9.4396   -3.5047    0.0000 C   0  0
    5.4929   -3.9285    0.0000 S   0  0
    4.4707   -5.0263    0.0000 O   0  0
    4.0310   -3.5924    0.0000 O   0  0
    5.0525   -2.4938    0.0000 N   0  0
    3.5900   -2.1568    0.0000 C   0  0
    2.5679   -3.2546    0.0000 O   0  0
    3.1497   -0.7220    0.0000 N   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18091

> <plate>
PLATE 005

> <well>
N15

> <supplier_cmpd_name>
Tolazamide

> <ctcr_id>
3027

> <supplier_cmpd_id>
T1333

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2

> <pd_targets>
{CHRM1,GLA,KDM4E,GAA,ALOX15,ALD,CYP3A4,MAPT,ALOX12,NFO,NS1,NFKB1,FFP,ALDH1A1,ABCC8,KCNJ11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Ion channel","Family A G protein-coupled receptor",Hydrolase,Eraser,Oxidoreductase,"Cytochrome P450
",Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Potassium channels","Monoamine receptor","Jumonji domain-containing
","Cytochrome P450 family 3A","Inwardly rectifying potassium channel","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Cytochrome P450","Acetylcholine receptors (muscarinic)","1.14.11.- Histone 
demethylases",Lipoxygenases,"CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","Immune System","Signaling by GPCR","Metabolism of lipids","Diseases of metabolism","Transmission across Chemical Synapses","Cytokine Signal
ing in Immune system","Biological oxidations","GPCR ligand binding","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotr
ansmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","
Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Ethanol oxidat
ion","Amine ligand-binding receptors","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Post NMDA receptor activation events","Interleukin-1 signaling"
,"Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-de
rived maresins","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ10,KCNJ11}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{15619,tolazamide,1156-19-0,1156190,Tolinase,Norglycin,Tolanase,Diabewas,Tolazolamide,Tolazamida,Tolazamidum,1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea,1(Hexahydro1azepinyl)3ptolylsulfonylurea,N-(
p-Toluenesulfonyl)-N'-hexamethyleniminourea,N(pToluenesulfonyl)N'hexamethyleniminourea,U-17835,U17835,4-(p-Tolylsulfonyl)-1,4(pTolylsulfonyl)1,1-hexamethylenesemicarbazi,1hexamethylenesemicarbazi,T133
3,SAM002564236,1501201,Prestw-554,Tolazamide,CPD000058290,TOLAZAMIDE}

> <pdid>
PD001453

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{5503}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18092

> <plate>
PLATE 005

> <well>
N16

> <supplier_cmpd_name>
Ademine

> <ctcr_id>
1840

> <supplier_cmpd_id>
T0843

> <smiles>
Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1

> <pd_targets>
{GAA,ALOX12,SMN1,APEX1,HPGD,CHRM1,NS1,CASP1,CYP3A4,HSD17B10,KDM4E,NFO,RORC,ALDH1A1,PYK,NFKB1,CASP7,GLA,PMP22,TP53,LMNA,HIF1A,TSHR,CSNK1A1,IMPA1,GMNN,RMLC,CSNK1D,SCNN1A,SCNN1B,SCNN1G,PKM,JAK2,CSNK1E,LE
F,CYP1A2,PTR1,CTSG,MTOR,CYP2D6,SCNN1D}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein","Ion channel",Hydrolase,Reader,"Family A G protein-co
upled receptor",Protease,"Cytochrome P450",Oxidoreductase,Eraser,"Nuclear receptor",Transferase,Kinase,Isomerase,"Ligand-gated ion channel","Methyl-lysine/arginine binding protein","Small molecule rec
eptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Epithelial sodium
 channel","Metallo protease","Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 2","Tudor domain","Monoamine receptor","Cysteine protease CD clan","Cytochrome P450 family 3A","Jumonj
i domain-containing","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Glycohormone receptor","CK1 protein kinase group","TK protein kinase group","Metallo protease MAE clan"
,"Cytochrome P450 family 1A","Serine protease PA clan","Atypical protein kinase group","Cytochrome P450 family 2D","Acetylcholine receptor","Cysteine protease C14 family","Cytochrome P450 3A4","Nuclea
r hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","Metallo protease M34 family","Cytochrome P450 1A1
","Serine protease S1A subfamily","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormo
ne receptors","Kinases (EC 2.7.x.x)","Inositol phosphate turnover","Ligand-gated ion channels","2.7.1.40 Pyruvate kinases","Catalytic receptors",Lipoxygenases,"Prostaglandin synthases","Acetylcholine 
receptors (muscarinic)","CD: Cysteine (C) Peptidases","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CK1: Casein kinase 1","Inosit
ol monophosphatase","Epithelial sodium channel (ENaC)","Receptor kinases","CYP1 family","PA: Serine (S) Peptidases",Atypical,"CYP2 family: drug metabolising subset","C14: Caspase","Casein kinase 1 (CK
1) family","TK: Tyrosine kinase","S1: Chymotrypsin","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Janus kinase (JakA) family
"}

> <pathway_reactome>
{Disease,Metabolism,"Metabolism of RNA","DNA Repair","Signal Transduction","Gene expression (Transcription)","Immune System","Programmed Cell Death","Developmental Biology","Cell Cycle","Cellular resp
onses to external stimuli","Transport of small molecules","Diseases of metabolism","Metabolism of lipids","Metabolism of non-coding RNA","Base Excision Repair","Signaling by GPCR","RNA Polymerase II T
ranscription","Metabolism of amino acids and derivatives","Biological oxidations","Cytokine Signaling in Immune system",Apoptosis,"Nervous system development","Cell Cycle Checkpoints",Mitotic,"Cellula
r responses to stress","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Inositol phosphate metabolism","Metabolism of carbohydrates","Ion channe
l transport","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Generic T
ranscription Pathway","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Sphingolipid metabolism","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","M Phase","Cellular response to hypoxia","Leishmania infection","Signaling by WNT in cancer","Synthesis of IP2",I
P,"and Ins in the cytosol","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Glucose metabolism","Uptake and actions of bacterial toxins","Infection with Mycobacterium tuberculosis","St
imuli-sensing channels","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs"
,"Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Ethanol oxidation","Interleukin-1 family signaling","Apoptotic factor-mediated respo
nse","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania p
arasite growth and survival","Signaling by AMER1 mutants","G1/S Transition","G2/M Transition",Glycolysis,"G1 Phase","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate typ
e","Response of Mtb to phagocytosis","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Amine
 ligand-binding receptors","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Interleukin-1 signaling","Cytochrome c-me
diated apoptotic response","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Truncations of AMER1 destabilize the destruct
ion complex","Activation of the pre-replicative complex","Centrosome maturation","Cyclin D associated events in G1",Xenobiotics,"Suppression of apoptosis","Regulation of TP53 Activity","Biosynthesis o
f DPAn-3-derived maresins","Muscarinic acetylcholine receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 a
ctivation","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Loss of pr
oteins required for interphase microtubule organization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","CYP2E1 
reactions","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation"}

> <broad_targets>
{SCNN1A,SCNN1B,SCNN1D,SCNN1G}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{triamterene,396-01-0,396010,"6-phenylpteridine-2,4,7-triamine","6phenylpteridine2,4,7triamine","2,4,7-Triamino-6-phenylpteridine","2,4,7Triamino6phenylpteridine",Dyrenium,Dytac,Pterofen,Pterophene,Tr
iamteren,Triamteril,Triteren,Ademin,Ademine,Diurene,Noridil,Taturil,Teridin,Urocaudal,Jatropur,Noridyl,Triampur,Dir,T0843,SAM002554937,1500589,Prestw-34,CPD000059118,TRIAMTERENE,Triamterene}

> <pdid>
PD002107

> <targets>
{GPCR19,Sodium Channel}

> <classes>
{diuretic,GPCR/G Protein,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5546}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18093

> <plate>
PLATE 005

> <well>
N17

> <supplier_cmpd_name>
Loureirin B

> <ctcr_id>
11799

> <supplier_cmpd_id>
T3876

> <smiles>
COc1cc(c(c(c1)OC)CCC(=O)c1ccc(cc1)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin B",119425-90-0,119425900,"1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one","1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)propan1one",UNII-P47L69798O,UNIIP47L69798O,LOUREIRIN-B,LOURE
IRINB,P47L69798O,"1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-","1Propanone, 1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)",Propan-1-one,Propan1one,1-(4-hydroxyphenyl)-3-(2,1(4hydroxypheny
l)3(2,4,6-trimethoxyp,6trimethoxyp,T3876}

> <pdid>
PD065079

> <targets>
{ERK,JNK,PAI-1,Potassium Channel}

> <classes>
{MAPK,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{189670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.9359   -5.7181    0.0000 C   0  0
    4.6369   -6.4681    0.0000 C   0  0
    4.6749   -7.9676    0.0000 C   0  0
    3.1369   -6.4628    0.0000 C   0  0
    1.8310   -7.1813    0.0000 C   0  0
    0.5467   -6.4048    0.0000 C   0  0
   -0.7677   -7.1276    0.0000 Cl  0  0
    0.5774   -4.9051    0.0000 Cl  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18094

> <plate>
PLATE 005

> <well>
N18

> <supplier_cmpd_name>
Permethrin

> <ctcr_id>
11016

> <supplier_cmpd_id>
T1332

> <smiles>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cc(Oc2ccccc2)ccc1

> <pd_targets>
{ATM,LMNA,TDP1,VSSC,SCN1A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel",Kinase,Hydrolase,"Voltage-gated ion channel","Protein Kinase","Voltage-gated sodium channel","Atypical protein kinase group","Atypical protein kinase PIKK
 family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Atypical,"Voltage-gated sodium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family 
kinases"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Developmental Biology","Cell Cycle Checkpoints",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","G1/S DNA Damage Checkpoints","M Phase","Nonhomologous
 End-Joining (NHEJ)","Axon guidance","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","L1CAM interactions","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","Interac
tion between L1 and Ankyrins","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Permethrin,52645-53-1,52645531,Ambush,Transpermethrin,Pounce,Elimite,Imperator,UNII-509F88P9SZ,UNII509F88P9SZ,NRDC-143,NRDC143,(+)-trans-Permethrin,(+)transPermethrin,Permethrine,Permetrina,Acticin,A
mbushfog,Corsair,Dragnet,Ectiban,Kaleait,Kestrel,Outflank,Perigen,Permasect,Perthrine,Stomoxin,S,T1332}

> <pdid>
PD000663

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{40326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 C   0  0
  -10.3920   -6.0000    0.0000 O   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7928    6.0048    0.0000 N   0  3
   -9.0907    5.2530    0.0000 O   0  0
   -7.7954    7.5048    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  CHG  2  28   1  30  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18095

> <plate>
PLATE 005

> <well>
N19

> <supplier_cmpd_name>
KS176

> <ctcr_id>
12282

> <supplier_cmpd_id>
T3581

> <smiles>
c1ccc(c(c1)C(=O)Nc1ccc(cc1)CCO)NC(=O)c1ccc(cc1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ABCG2}

> <broad_moa>
{"BCRP inhibitor"}

> <synonyms>
{KS176,1253452-78-6,1253452786,"KS 176",KS-176,N-(4-(2-hydroxyethyl)phenyl)-2-((4-nitrobenzoyl)amino)benzamide,N(4(2hydroxyethyl)phenyl)2((4nitrobenzoyl)amino)benzamide,CHEMBL4303487,GTPL10006,EX-A807
,EXA807,BCP17744,MFCD22666402,ZINC86032128,AKOS024458013,CS-5435,CS5435,NCGC00379100-01,NCGC0037910001,AK546306,BS-15073,BS15073,HY-19753,HY19753,">=98 (HPL",T3581}

> <pdid>
PD016355

> <targets>
{BKCa-channel}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{49779726}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.5062    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18096

> <plate>
PLATE 005

> <well>
N20

> <supplier_cmpd_name>
Dyclonine hydrochloride

> <ctcr_id>
5

> <supplier_cmpd_id>
T1389

> <smiles>
Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

> <pd_targets>
{LMNA,CYP2D6,THRB,ALDH1A1,LEF,CYP2C9,CYP1A2,ACHE,RORC,IMPA1,TGR,FTL,CYP3A4,MAPT,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Other cytosolic protein","Ion channel","Cytochrome P450","Nuclear receptor",Oxidoreductase,Protease,Hydrolase,"Voltage-ga
ted ion channel","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Voltage-gated sodium channel","Cytochrome P
450 family 2D","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytoch
rome P450 family 3A","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Nuclear hormone receptor s
ubfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Acetylcholine turnover","Inositol phosphate turnover","Voltage-gated ion channels","CYP2 family: drug metabolising subs
et","1A. Thyroid hormone receptors","CYP1 family","1F. Retinoic acid-related orphans","Inositol monophosphatase","CYP3 family","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins",Disease,"Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System","Developmental Biology",Mitotic,"Biological oxidations","Post
-translational protein modification","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Inositol phosphate metabolism","Membrane Trafficking","Transmission across Chemical 
Synapses","Nervous system development","M Phase","Phase I - Functionalization of compounds",SUMOylation,"Uptake and actions of bacterial toxins","Phospholipid metabolism","Generic Transcription Pathwa
y","Synthesis of IP2",IP,"and Ins in the cytosol","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal 
transmission","Axon guidance","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Uptake and function of an
thrax toxins","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsy
naptic events","L1CAM interactions","Mitotic Anaphase",Xenobiotics,"SUMOylation of intracellular receptors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of mare
sins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1
A2","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{AKOS015915394,"1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride (1:1)","1(4butoxyphenyl)3(piperidin1yl)propan1one hydrochloride (1:1)","1-(3-(4-butoxyphenyl)-3-oxopropyl)piperidinium c
hloride","1(3(4butoxyphenyl)3oxopropyl)piperidinium chloride","4-n-Butoxy-beta-(1-piperidyl)propiophenone hydrochloride","4nButoxybeta(1piperidyl)propiophenone hydrochloride",1-(4-butoxyphenyl)-3-(pip
,1(4butoxyphenyl)3(pip,T1389,1500268,Prestw-264,"Dyclonine hydrochloride","DYCLONINE HYDROCHLORIDE"}

> <pdid>
PD009873

> <targets>
{}

> <classes>
{"anesthetic (topical)"}

> <pubchem_cids>
{657369,44657536,68304}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18097

> <plate>
PLATE 005

> <well>
N21

> <supplier_cmpd_name>
Ursodeoxycholic acid

> <ctcr_id>
2169

> <supplier_cmpd_id>
T0700

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{ursodiol,"URSODEOXYCHOLIC ACID",128-13-2,128132,Actigall,ursodeoxycholate,UDCA,Ursofalk,Ursolvan,Delursan,UrSO,"Urso Forte","Ursodesoxycholic acid",Destolit,Ursochol,Cholit-ursan,Cholitursan,Litursol
,Solutrat,Ursobilin,Ursodamor,Arsacol,Deursil,Lyeton,Ursacol,Urso,SAM002264653,Prestw-958,CPD000058403,Urosiol}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{31401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    6.4099   -1.1887    0.0000 O   0  0
    4.9183   -1.0302    0.0000 C   0  0
    4.1697    0.2696    0.0000 N   0  0
    2.7022   -0.0406    0.0000 C   0  0
    1.9481    0.6162    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    3.9134   -2.1439    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18098

> <plate>
PLATE 005

> <well>
N22

> <supplier_cmpd_name>
Phenytoin

> <ctcr_id>
11084

> <supplier_cmpd_id>
T0939

> <smiles>
O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1

> <pd_targets>
{BLM,RORC,CYP2C9,NS1,CHRM1,GLA,PMP22,LMNA,THRB,LEF,SCN1A,SCN2A,SCN3A,KCNH2,ALD,ALDH1A1,IMPA1,MAPT,NFO,SCN4A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN5A,SCN10A,SCN11A,SCN7A,SCN8A,SCN9A,CACNA1A,CACNB1,CACNB2,
CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Other nuclear protein","Ion channel","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,Protease,"Voltage-gated ion channel",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Metallo protease
","Voltage-gated sodium channel","Potassium channels","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Monoamine receptor","Nuclear hormone r
eceptor subfamily 1 group A","Metallo protease MAE clan","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Acetylcholine receptor","Nucle
ar hormone receptor subfamily 1 group A member 2","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Inositol phosphate turnover","1F. Retinoic acid-related orph
ans","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","1A. Thyroid hormone receptors","Potassium channels","Inositol monophosphatase","Voltage-gated sodium channels","Vol
tage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Metabolism,"Signal Transduction","Developmental Biology","Cell Cycle","Metabolism of proteins",Disease,"Muscle contraction","Neuronal System","DNA Doubl
e-Strand Break Repair","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Nervous system development",Mitotic,"Post-translational protein modificatio
n","Infectious disease","Cardiac conduction","Inositol phosphate metabolism","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Phase I - Functionaliza
tion of compounds","GPCR ligand binding","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase",SUMOylation,"Uptake and actions of bacterial toxins","Phas
e 3 - rapid repolarisation","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","HDR through Homologous Recombination (HRR)
 or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","Mitotic M
etaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","L1CAM interaction
s","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Amine ligand-binding receptors","Mitotic Anaphase","SUMOylation of intracellular recep
tors","Post NMDA receptor activation events","Interaction between L1 and Ankyrins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Muscarinic acetylcholine receptors","Nuclear Envelop
e (NE) Reassembly","Activation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"hydantoin antiepileptic"}

> <synonyms>
{phenytoin,"5,5-DIPHENYLHYDANTOIN","5,5DIPHENYLHYDANTOIN",57-41-0,57410,Diphenylhydantoin,Dilantin,"5,5-diphenylimidazolidine-2,4-dione","5,5diphenylimidazolidine2,4dione",Phenytoine,Dihydantoin,Alevi
atin,Dilabid,Diphantoin,Diphenylan,Zentropil,Epamin,Diphedan,Fenylepsin,Lepitoin,Phentytoin,Sodanton,Difenin,D,T0939,Phenytoin}

> <pdid>
PD002756

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{1775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
   11.4915   -2.2564    0.0000 H   0  3
    8.9915   -2.2564    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18099

> <plate>
PLATE 005

> <well>
O3

> <supplier_cmpd_name>
Chloropyramine hydrochloride

> <ctcr_id>
5654

> <supplier_cmpd_id>
T0263

> <smiles>
[H+].[Cl-].CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <pd_targets>
{CYP2C19,CYP2D6,CYP1A2,TSHR,KDM4E,FFP,PTK2,HRH1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Eraser,Transferase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide rece
ptor (family A GPCR)","Lysine demethylase","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone 
receptor","Jumonji domain-containing","TK protein kinase group","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Tyrosine protein kinase Fak family","Histamine 
receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Catalytic receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone recep
tors","1.14.11.- Histone demethylases","Receptor kinases","Histamine receptors","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Biological oxidations","Infectious disease","Signaling by GPCR","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Cyto
chrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Parasite infection","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Anti-inflammatory response favouring Leishm
ania parasite infection","Leishmania phagocytosis","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflamm
atory cytokines production","FCGR3A-mediated phagocytosis","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Chlorpyramin hydrochlorid (German)","Chlorpyramine HCl","Chlorpyramin hydrochlorid","N-p-Chlorobenzyl-N',N'-dimethyl-N-2-pyridylethylenediamine hydrochloride","NpChlorobenzylN',N'dimethylN2pyridylet
hylenediamine hydrochloride",N-p-Chlorbenzyl-N-alpha-pyridyl-N',NpChlorbenzylNalphapyridylN',N'-dimethyl-aethylendiamin-h,N'dimethylaethylendiaminh,T0263,Prestw-807,"Chloropyramine hydrochloride"}

> <pdid>
PD009208

> <targets>
{FAK,Histamine Receptor,VEGFR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25294,74764194,80311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5889   -3.0039    0.0000 C   0  0
    3.8823   -3.7637    0.0000 C   0  0
    3.8709   -5.2637    0.0000 C   0  0
    2.5662   -6.0038    0.0000 C   0  0
    2.5548   -7.5038    0.0000 O   0  0
    1.2729   -5.2440    0.0000 C   0  0
    1.2843   -3.7440    0.0000 C   0  0
    1.3022   -0.7447    0.0000 C   0  0
   -0.0004   -1.4901    0.0000 C   0  0
   -1.2971   -0.7360    0.0000 C   0  0
    1.3105    0.7561    0.0000 C   0  0
    0.0172    1.5160    0.0000 C   0  0
    0.0285    3.0160    0.0000 C   0  0
    1.3332    3.7561    0.0000 C   0  0
    1.3446    5.2561    0.0000 O   0  0
    2.6265    2.9963    0.0000 C   0  0
    2.6152    1.4964    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18100

> <plate>
PLATE 005

> <well>
O4

> <supplier_cmpd_name>
Dienestrol

> <ctcr_id>
4988

> <supplier_cmpd_id>
T0035

> <smiles>
C/C=C(c1ccc(O)cc1)/C(=C/C)c2ccc(O)cc2

> <pd_targets>
{CYP3A4,ALOX12,TIM10,MAPT,GAA,AMPC,FTL,ESR1,LMNA,ALOX15,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Hydrolase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450 family 3","Nuclea
r hormone receptor subfamily 3","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","3.2.1.- Glycosidases","Nuclear hormone receptors","CYP3 family",Lipoxygenases,"Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Cellular responses to external stimuli","Metabolism of lipids","Transmission across C
hemical Synapses","Diseases of metabolism","Membrane Trafficking","RNA Polymerase II Transcription",Mitotic,"Cellular responses to stress","Biosynthesis of specialized proresolving mediators (SPMs)","
Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase","Cellular respons
e to hypoxia","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Golgi Associated Vesicle Biogene
sis","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of maresins","Biosynthesis of DPAn-
3 SPMs","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Biosynthesis of maresin-like SPMs
","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW79,dienestrol,Dehydrostilbestrol,Dienoestrol,"(E,E)-Dienestrol","(E,E)Dienestrol",Cycladiene,Estraguard,Dienol,Estrodienol,Oestrodiene,84-17-3,84173,Oestrasid,Dehydrostilboestrol,Oestrodienol,Di
enesterol,Dinestrol,Estragard,Estroral,Follormon,Gynefollin,Hormofemin,Oestro,T0035,1500241,Prestw-798,Dienestrol,DIENESTROL}

> <pdid>
PD002378

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{667476}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 27  0  0  0  0            999 V2000
   24.1049   -1.8584    0.0000 H   0  3
   21.6049   -1.8584    0.0000 H   0  3
   19.1049   -1.8584    0.0000 O   0  0
   16.6049   -1.8584    0.0000 O   0  0
   14.1049   -1.8584    0.0000 Cl  0  5
   11.6049   -1.8584    0.0000 Cl  0  5
    9.1049   -5.2344    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5010   -3.7358    0.0000 C   0  0
    5.2018   -2.9862    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
M  CHG  4   1   1   2   1   5  -1   6  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18101

> <plate>
PLATE 005

> <well>
O5

> <supplier_cmpd_name>
Amodiaquine hydrochloride

> <ctcr_id>
364

> <supplier_cmpd_id>
T0381

> <smiles>
[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <pd_targets>
{HIF1A,LEF,CYP2D6,CYP2J2,CYP2C9,CYP3A4,CYP2C8,CYP2C19,CYP1A2,KCNH2,REP,ABCB11,HNMT,HPSE,GAA,APP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Membrane receptor",Protease,"Cytochrome P450","Voltage-gated ion channel",Transferase,"Primary active transporter",Hydrolase,"Metallo protease
","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","ATP-binding cassette","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 
family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Voltage-gated potassium channel","ABCB subfamily","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochr
ome P450 3A4","Cytochrome P450 2C8","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","3.2.1.- Glycosidases","C
YP2 family: drug metabolising subset","CYP3 family","CYP1 family","Potassium channels","Viral protein targets","ABCB subfamily","Voltage-gated potassium channels","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,Metabolism,"Muscle contraction","Immune System","Cellular responses to stress","Infectious disease","Biological oxidations","Metabolism of lipids","Ca
rdiac conduction","Metabolism of amino acids and derivatives","Metabolism of carbohydrates","Diseases of metabolism","Innate Immune System","Cellular response to hypoxia","Uptake and actions of bacter
ial toxins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","SARS-CoV Infections","Metabolism of steroids","Sele
noamino acid metabolism","Glycosaminoglycan metabolism","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","SARS-CoV-1 Infection","SARS-CoV-2 Infection","Bile acid and bile salt metaboli
sm","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Heparan sulfate/heparin (HS-GAG) metabolism","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Fatty acids","Bios
ynthesis of maresins","SARS-CoV-1 Genome Replication and Transcription","SARS-CoV-2 Genome Replication and Transcription","Synthesis of bile acids and bile salts","HS-GAG degradation","Glycogen storag
e disease type II (GAA)","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replica
tion of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex"}

> <broad_targets>
{HNMT}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{RESTW30,CHEBI:50652,AKOS026749883,"Amodiaquinium dihydrochloride dihydrate","Amodiaquin dihydrochloride dihydrate",6398-98-7,6398987,"Amodiaquine dihydrochloride dihydrate","Amodiaquine HCl",UNII-K6P
W2S574L,UNIIK6PW2S574L,"Amodiaquin HCl hydrate",K6PW2S574L,"Amodiaquine hydr",T0381,Prestw-309,"Amodiaquine hydrochloride"}

> <pdid>
PD009890

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24906321,517313,64646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    1.6391   -7.2459    0.0000 C   0  0
    1.1939   -5.8135    0.0000 C   0  0
    0.7485   -4.3803    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6873   -2.7330    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4916    3.7597    0.0000 N   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -7.7931    3.0140    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  8  1  0
 22 23  1  6
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18102

> <plate>
PLATE 005

> <well>
O6

> <supplier_cmpd_name>
Mifepristone

> <ctcr_id>
2079

> <supplier_cmpd_id>
T1102

> <smiles>
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

> <pd_targets>
{NR3C1,PGR,AR,NR3C2,ABCB1A,ESR1,FTL,BLM,GMNN,LMNA,MAPK1,RORC,NPSR1,CYP3A4,CYP2C8,HTT,NFO,MAPK14,PMP22,ESR2,ALOX15,CYP2C9,NR1I2,MTOR,ADRA2B,ABCB11,OPRM1,OPRK1,FYN,SIGMAR1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Nuclear receptor","Primary active transporter",Kinase,Protease,"Family A G protein-couple
d receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Nuclear hormone receptor subfamily 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","Cysteine protease","Peptid
e receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hor
mone receptor subfamily 3 group A","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Atypical protein kinase group","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 g
roup C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormon
e receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P4
50 3A4","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family
","Adrenergic receptor","Opioid receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein
 kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Ei
cosanoid turnover","Catalytic receptors","Sigma receptors","Steroid hormone receptors","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Neuropeptid
e S receptor","CYP3 family","CYP2 family: drug metabolising subset",Lipoxygenases,"1I. Vitamin D receptor-like receptors",Atypical,Adrenoceptors,"Opioid receptors","Receptor kinases","3C. 3-Ketosteroi
d receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","ERK subfamily","p38 subfa
mily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Vesicle-mediated transport","DNA Repair","Cell Cycle","Immune System",Disease,Metabolism,"Developmental Biology","Signal Transduction","RNA
 Polymerase II Transcription","Post-translational protein modification","Membrane Trafficking","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Infectious disease","Metabolism of lipid
s","Biological oxidations","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","Generic Transcription Pathway",SUMOylation,"trans-Golgi Network Vesicle Budd
ing","Homology Directed Repair","Mitotic G1 phase and G1/S transition","M Phase","Toll-like Receptor Cascades","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","PIP3 activates AKT signaling","GPCR ligand binding","Metabolism of steroids","GPCR downstream sig
nalling","HIV Infection","SARS-CoV Infections","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Go
lgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade
","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2
","Negative regulation of the PI3K/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","G a
lpha (i) signalling events","Host Interactions of HIV factors","Potential therapeutics for SARS","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intrac
ellular receptors","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex
","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesi
s of maresins",Xenobiotics,"Regulation of MECP2 expression and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Amine ligand-bind
ing receptors","Synthesis of bile acids and bile salts","Opioid Signalling","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 reg
ulates osteoblast differentiation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Bi
osynthesis of maresin-like SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation",Adrenoceptors,"Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","G-protein activation","Nef and signal transduction","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) R
eformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{AR,NR1I2,NR3C1,PGR}

> <broad_moa>
{"glucocorticoid receptor antagonist","progesterone receptor antagonist"}

> <synonyms>
{C29H35NO2,SCHEMBL13840946,VKHAHZOOUSRJNA-YYTJNDDGSA-,VKHAHZOOUSRJNAYYTJNDDGSA,Pharmakon1600-01505615,Pharmakon160001505615,NSC759862,AKOS015960588,AC-6214,AC6214,CCG-213496,CCG213496,NSC-759862,AS-12
458,AS12458,M1732,AB01563324_01,AB0156332401,AB01563324-01,"AB01563324 01",SR-05000001761,SR05000001761,SR-05000001761-1,SR050000017611,T1102,1505615,Mifepristone,MIFEPRISTONE}

> <pdid>
PD000351

> <targets>
{}

> <classes>
{"progesterone antagonist","abortion inducer"}

> <pubchem_cids>
{18649237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0228    0.0000 C   0  0
   -2.6017    2.7705    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    0.3254  -11.5292    0.0000 O   0  5
    2.6966  -12.5904    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16 17  1  0
 17  9  2  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18103

> <plate>
PLATE 005

> <well>
O7

> <supplier_cmpd_name>
Ranitidin

> <ctcr_id>
5883

> <supplier_cmpd_id>
T3610

> <smiles>
CNC(/NCCSCc1oc(CN(C)C)cc1)=C\[N+]([O-])=O

> <pd_targets>
{CA2,CA1,HRH2,RAD52,BLM,MAPT,AMPC,NFKB1,TSHR,ATP4A,ATP4B,HIF1A,KMT2A,MEN1,LMNA,CHRM1,ACHE,HSD17B10,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Transcription factor","Epigenetic regulator",Lyase,"Family A G protein-coupled receptor",Hydrolase,"Primary a
ctive transporter",Reader,Oxidoreductase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","P-type ATPase",Bromodomain,"SLC superfamily of solu
te carriers","Monoamine receptor","Glycohormone receptor","Hydrogen potassium ATPase","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors"
,"Acetylcholine receptors (muscarinic)","SLC47 family of multidrug and toxin extrusion transporters"}

> <pathway_reactome>
{"Transport of small molecules","Immune System",Disease,"DNA Repair","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Signal Transduction",Metabolism,"O2/CO2 exchange in erythr
ocytes","Cytokine Signaling in Immune system","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Cellular responses to stress",Mitotic,"Signaling by GPCR","
Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Leishmani
a infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","GPCR ligand binding","Phospholipid metabolism","Bran
ched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Interleukin-12 family signaling","Leishmania parasite growth and survival","HDR through 
Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Interleukin-12 signaling","Anti-inflammatory response favouring 
Leishmania parasite infection","HDR through Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Interleukin-1 signaling","Mitotic Anapha
se","Amine ligand-binding receptors","Synthesis of PC","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B mediated anti-inflammatory cytokines production","H
omologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors
","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ranitidine,"66357-35-5 (free base)","66357355 (free base)",AH-19065,AH19065,C13H22N4O3S,NCGC00015876-07,NCGC0001587607,DSSTox_CID_25191,DSSToxCID25191,DSSTox-CID-25191,"DSSTox CID 25191",DSSTox_RID_8
0738,DSSToxRID80738,DSSTox-RID-80738,"DSSTox RID 80738",DSSTox_GSID_45191,DSSToxGSID45191,DSSTox-GSID-45191,"DSSTox GSID 45191","Ranitidine (USAN:BAN:INN)",RND,"Ranitidine (TN)",CAS-66357-35-5,CAS6635
7355,"Ranitidine (USAN/INN)",Gavilast,SR-01000075288,SR01000075288,Ranit,T3610,1501151,Ranitidin,RANITIDINE}

> <pdid>
PD009680

> <targets>
{}

> <classes>
{"H2 antihistamine"}

> <pubchem_cids>
{3001055}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18104

> <plate>
PLATE 005

> <well>
O8

> <supplier_cmpd_name>
Astragaloside IV

> <ctcr_id>
6700

> <supplier_cmpd_id>
T2973

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
    7.6971   -3.7837    0.0000 H   0  3
    5.1971   -3.7837    0.0000 Cl  0  5
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0228    0.0000 C   0  0
   -2.6017    2.7705    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    3.9228   -9.8520    0.0000 N   0  3
    4.5362   -8.4832    0.0000 O   0  5
    4.8020  -11.0674    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 11  2  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  4   1   1   2  -1  21   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18105

> <plate>
PLATE 005

> <well>
O9

> <supplier_cmpd_name>
Ranitidine Hydrochloride

> <ctcr_id>
6057

> <supplier_cmpd_id>
T0865

> <smiles>
[H+].[Cl-].CNC(/NCCSCc1oc(CN(C)C)cc1)=C/[N+]([O-])=O

> <pd_targets>
{CA2,CA1,HRH2,RAD52,BLM,MAPT,AMPC,NFKB1,TSHR,ATP4A,ATP4B,HIF1A,KMT2A,MEN1,LMNA,CHRM1,ACHE,HSD17B10,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Transcription factor","Epigenetic regulator",Lyase,"Family A G protein-coupled receptor",Hydrolase,"Primary a
ctive transporter",Reader,Oxidoreductase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","P-type ATPase",Bromodomain,"SLC superfamily of solu
te carriers","Monoamine receptor","Glycohormone receptor","Hydrogen potassium ATPase","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors"
,"Acetylcholine receptors (muscarinic)","SLC47 family of multidrug and toxin extrusion transporters"}

> <pathway_reactome>
{"Transport of small molecules","Immune System",Disease,"DNA Repair","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Signal Transduction",Metabolism,"O2/CO2 exchange in erythr
ocytes","Cytokine Signaling in Immune system","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Cellular responses to stress",Mitotic,"Signaling by GPCR","
Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Leishmani
a infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","GPCR ligand binding","Phospholipid metabolism","Bran
ched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Interleukin-12 family signaling","Leishmania parasite growth and survival","HDR through 
Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Interleukin-12 signaling","Anti-inflammatory response favouring 
Leishmania parasite infection","HDR through Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Interleukin-1 signaling","Mitotic Anapha
se","Amine ligand-binding receptors","Synthesis of PC","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B mediated anti-inflammatory cytokines production","H
omologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors
","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ranitidine hydrochloride",Noctone,66357-59-3,66357593,MLS000069385,MFCD00069339,SMR000058545,71130-06-8,71130068,C13H22N4O3S.HCl,SR-01000000016,SR01000000016,Opera_ID_624,OperaID624,Opera-ID-624,"Op
era ID 624",SCHEMBL33298,MLS001333197,MLS001333198,MLS002153383,MLS002207038,ARONIS24523,Ranitidine,Prestw-201,"Ranitidine hydrochloride"}

> <pdid>
PD009680

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657344,6603542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18106

> <plate>
PLATE 005

> <well>
O10

> <supplier_cmpd_name>
Altrenogest

> <ctcr_id>
4894

> <supplier_cmpd_id>
T0870

> <smiles>
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PGR}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{850-52-2,850522,NCGC00183119-01,NCGC0018311901,SCHEMBL3875096,CHEMBL2138313,AKOS015896699,DB-056845,DB056845,FT-0661535,FT0661535,T0870,S3167,Altrenogest}

> <pdid>
PD000329

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{13324}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   16.0552   -4.3714    0.0000 C   0  0
   15.3025   -3.0739    0.0000 O   0  0
   13.8017   -3.0761    0.0000 C   0  0
   13.0471   -1.7797    0.0000 C   0  0
   11.5471   -1.7850    0.0000 C   0  0
   10.8016   -3.0866    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0
    8.5568   -4.3983    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 F   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   11.5562   -4.3830    0.0000 C   0  0
   13.0562   -4.3778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18107

> <plate>
PLATE 005

> <well>
O11

> <supplier_cmpd_name>
Astemizole

> <ctcr_id>
6533

> <supplier_cmpd_id>
T1278

> <smiles>
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1

> <pd_targets>
{KCNH1,KCNH2,CYP3A4,MAPT,RORC,KMT2A,MEN1,HTR1B,HRH1,CYP2C19,HLA-A,GSC2,EED,TMEM97,SIGMAR1,CYP1A2,ADRA1A,LMNA,FFP,HTT,TP53,CYP2D6,ADRA1B,ABCB1,GAA,REP,SSTR5,DRD2,DRD4,CHRM1,CHRM4,OPRD1,OPRM1,ERBB2,HTR2
C,SLC6A4,TACR1,ADORA3,ADRB3,MC3R,MC5R,CHRM3,OPRK1,EGFR,HTR1A,HTR2B,TACR2,ADRA1D,ADRA2A,DRD3,ABCB1A,ADRA2B,SLC6A2,HRH2,CHRM2,CHRM5,FYN,ABCB11,ADRB1,SLC6A3,MC4R,HTR2A,HTR6,GLRA1,ABCB1B,ADRA2C,SLC47A1,LC
K,HRH4,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator","Membrane receptor","Surface antigen","Unclassified protein","Other nuclear protein",Transporter,"Voltage-
gated ion channel","Cytochrome P450","Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Primary active transporter",Hydrolase,Kinase,"Electrochemical transporter","Ligand-gat
ed ion channel","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450
 family 1","ATP-binding cassette","Peptide receptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Glycine receptor","Voltage-gated calcium channel","Voltage-gated potassium c
hannel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfam
ily","Short peptide receptor (family A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","SLC47 family of multidrug and toxin extr
usion transporters","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Adrenergic rec
eptor","Cytochrome P450 2D6","Somatostatin receptor","Dopamine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase EGFR family","Neurokinin receptor","Adenosine receptor","Me
lanocortin receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","Ceramide turnover","Sig
ma receptors","ATP-binding cassette transporter family","3.2.1.- Glycosidases","Anti-infective targets","Catalytic receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Potassiu
m channels","CYP3 family","1F. Retinoic acid-related orphans","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","Neutral sphingomyelinase coupling factors",
"CYP1 family",Adrenoceptors,"ABCB subfamily","Viral protein targets","Somatostatin receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","SLC6 ne
urotransmitter transporter family","Tachykinin receptors","Adenosine receptors","Melanocortin receptors","Glycine receptors","SLC47 family of multidrug and toxin extrusion transporters","Voltage-gated
 potassium channels","Coronavirus (CoV) proteins","TK: Tyrosine kinase","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Cell Cycle","Developmental Biology","Transport of small molecules","
Potassium Channels","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Adaptive Immune S
ystem","Intracellular signaling by second messengers","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Abacavir transport and metabolism","Diseases of metabolism","Nervous system development","D
isorders of transmembrane transporters","SLC-mediated transmembrane transport","Voltage gated Potassium channels","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (
SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Phase I - Functionalization of compounds","Class I MHC mediated antigen 
processing & presentation","PIP3 activates AKT signaling","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","GPCR d
ownstream signalling","Axon guidance","Neurotransmitter clearance","Leishmania infection","SLC transporter disorders","HIV Infection","Metabolism of steroids","Transport of bile salts and organic acid
s","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors
)","Cytochrome P450 - arranged by substrate type","Antigen processing-Cross presentation","PTEN Regulation","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","Transcriptional Regulati
on by MECP2","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","SARS-CoV-1 Infection","G alpha (i) signalling events","Semaphorin interactions","Serotonin clearance from the synap
tic cleft","Leishmania parasite growth and survival","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Bile acid and bile salt 
metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Am
ine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Regulation of PTEN gene transcription","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Da
mage Response","Glycogen storage disease type II (GAA)","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Opioid Signalling","Sema4D in semaphorin signaling","Nucle
otide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and M
APK","The role of Nef in HIV-1 replication and disease pathogenesis","Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Serotonin r
eceptors","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replicati
on of the SARS-CoV-1 genome","Dopamine receptors","Muscarinic acetylcholine receptors","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachyk
inins","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivation by Gastrin","Nef and signal transduction","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{astemizole,68844-77-9,68844779,Hismanal,Histaminos,Paralergin,Laridal,Retolen,Astemison,Histamen,Kelp,Astemizol,Astemizolum,Alermizol,"R 42512",GNF-PF-2461,GNFPF2461,UNII-7HU6337315,UNII7HU6337315,As
temisan,MLS000028667,CHEBI:2896,CHEMBL296419,Hestazol,Histazol,Metodih,Wareezol,T1278,2300094,Prestw-136,Astemizole,ASTEMIZOLE}

> <pdid>
PD009877

> <targets>
{Histamine Receptor,Potassium Channel}

> <classes>
{H1 antihistamine (nonsedating),GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2247}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1981    1.4971    0.0000 C   0  0
   -5.1976    2.9979    0.0000 C   0  0
   -6.4959    3.7492    0.0000 Cl  0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18108

> <plate>
PLATE 005

> <well>
O12

> <supplier_cmpd_name>
Toremifene

> <ctcr_id>
4946

> <supplier_cmpd_id>
T0139

> <smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)c2ccccc2)c3ccccc3

> <pd_targets>
{SKA,PLIN5,LMNA,REP,PLIN1,GP,HNF4A,HTR6,ESR1,ESR2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Membrane receptor","Transcription factor",Kinase,Transferase,"Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (
family A GPCR)","Nuclear hormone receptor subfamily 3","Monoamine receptor","Nuclear hormone receptor subfamily 3 group A","Serotonin receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Anti-infective targets","Nuclear hormone receptors","G protein-coupled receptors","Viral protein targets","2A. Hepatocyte nuclear factor-4 receptors","5-Hydroxytryp
tamine receptors","Steroid hormone receptors","Coronavirus (CoV) proteins","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Gene expression (Transcription)",Mitotic,"Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","M Phase","SARS-CoV Infections","Triglyceride m
etabolism","Generic Transcription Pathway","Leishmania infection","Mitotic Metaphase and Anaphase","SARS-CoV-2 Infection","Triglyceride catabolism","Nuclear Receptor transcription pathway","SARS-CoV-1
 Infection","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Mitotic Anaphase","SARS-CoV-2 Genome Replication and Transcription","SARS-CoV-1 Genome Replication and Tran
scription","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates estrogen receptor mediated transcription","Nuclear Envelope (NE) Reassembly","Replication of the SARS-C
oV-2 genome","Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{"RESTW 119",toremifene,Farestone,89778-26-7,89778267,"89778 26 7",Toremifeno,Toremifenum,UNII-7NFE54O27T,UNII7NFE54O27T,"UNII 7NFE54O27T",GTx-006,GTx006,"GTx 006",Z-Toremifene,ZToremifene,"Z Toremife
ne","(2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)-phenoxy)-ethyl)-dimethyl-amine","(2(4(4Chloro1,2diphenylbut1enyl)phenoxy)ethyl)dimethylamine","(2 (4 (4 Chloro 1,2 diphenyl but 1 enyl) phenoxy) ethyl) di
methyl amine",7NFE54O27T,CHEBI:9635,"Toremifenum (Latin)","Toremifeno (Spanish)",89778-26-,8977826,"89778 26",T0139,Prestw-1197,Toremifene}

> <pdid>
PD009971

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3005573}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    1.8949   -4.8318    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 S   0  0
   -1.3071    5.0236    0.0000 C   0  0
   -2.6079    5.7721    0.0000 C   0  0
   -2.6111    7.2729    0.0000 C   0  0
   -3.9119    8.0215    0.0000 N   0  0
   -3.9150    9.5223    0.0000 S   0  0
   -5.2151   10.2704    0.0000 O   0  0
   -2.6173   10.2746    0.0000 O   0  0
   -3.9174   11.0223    0.0000 N   0  0
   -1.3133    8.0252    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.4763   -3.7706    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11 17  1  0
  6 18  2  0
 18 19  1  0
 19  4  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18109

> <plate>
PLATE 005

> <well>
O13

> <supplier_cmpd_name>
Famotidine

> <ctcr_id>
11116

> <supplier_cmpd_id>
T1627

> <smiles>
NC(=Nc1nc(CSCCC(=NS(=O)(=O)N)N)cs1)N

> <pd_targets>
{CA9,FFP,CA5B,CA2,PMP22,HRH2,TSHR,CA14,CA13,CA12,LMNA,POU5F1,CA6,CA1,CA5A,BLM,CA4,CA7,SLC22A2,SLC47A1,SLC22A3,SLC47A2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Transcription factor",Transporter,Lyase,Transferase,"Family A G protein-coupled receptor",Protease,"Electrochemical transpor
ter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cysteine protease","SLC superfamily of solute carriers","Monoamine receptor","Glycohormone receptor","Cysteine protea
se CA clan","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors","SLC22 family of organic
 cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Developmental Biology",Disease,"Cell Cycle","Immune System","DNA Repair","Cellular responses to stress","Reversible
 hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Nervous system development","Infectious disease",Mitotic,"Transcriptional regulation of pluripotent stem cells","Cytokine Signaling in 
Immune system","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","EGR2 and SOX10-mediated 
initiation of Schwann cell myelination","Leishmania infection","M Phase","POU5F1 (OCT4)",SOX2,"NANOG activate genes related to proliferation","Signaling by Interleukins","Homology Directed Repair","Tr
ansport of bile salts and organic acids","metal ions and amine compounds","Regulation of gene expression by Hypoxia-inducible Factor","Leishmania parasite growth and survival","Mitotic Metaphase and A
naphase","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Anti-inflammatory response favouri
ng Leishmania parasite infection","Mitotic Anaphase","Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines pr
oduction","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear En
velope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{76824-35-6,76824356,Famotidinum,Famotidina,Brolin,Gastro,PEPCID,Apogastine,Gastrodomina,Gastrosidin,Amfamox,Antodine,Bestidine,Blocacid,Confobos,Cuantin,Famocid,Famodar,Famodil,Famodin,Famodine,Famog
ard,Famonit,Famopsin,Famosan,Famotal,Famote,T1627,Famotidine}

> <pdid>
PD001511

> <targets>
{"H2 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1981    1.4971    0.0000 C   0  0
   -5.1976    2.9979    0.0000 C   0  0
   -6.4959    3.7492    0.0000 Cl  0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
    8.9894    0.7350    0.0000 O   0  0
    8.9894   -0.7650    0.0000 C   0  0
    7.6901   -1.5146    0.0000 O   0  0
   10.2894   -1.5150    0.0000 C   0  0
   11.5894   -0.7650    0.0000 C   0  0
   12.8879   -1.5158    0.0000 O   0  0
   11.5908    0.7358    0.0000 C   0  0
   12.8908    1.4858    0.0000 C   0  0
   14.1894    0.7350    0.0000 O   0  0
   12.8922    2.9858    0.0000 O   0  0
   11.5906   -2.2950    0.0000 C   0  0
   10.2919   -3.0456    0.0000 O   0  0
   12.8897   -3.0447    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18110

> <plate>
PLATE 005

> <well>
O14

> <supplier_cmpd_name>
Toremifene citrate

> <ctcr_id>
5611

> <supplier_cmpd_id>
T1464

> <smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)c2ccccc2)c3ccccc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TOREMIFENE CITRATE",89778-27-8,89778278,Fareston,"Toremifene (Citrate)",UNII-2498Y783QT,UNII2498Y783QT,"89778-27-8 (citrate)","89778278 (citrate)",NSC613680,2498Y783QT,NSC-613680,"Toremifene Citrate
 (Fareston, Acapodene)",DSSTox_CID_1367,DSSToxCID1367,DSSTox-CID-1367,"DSSTox CID 1367",DSSTox_RID_76113,DSSToxRID76113,DSSTox-RID-76113,"DSSTox RID 76113",DSSTox_GSID_21367,DSSToxGSID21367,DSSTox-GSI
D-21367,"DSSTox GSID 21367",FC,T1464,S1776,SAM001246774,1505682,"Toremifene citrate","Toremifene Citrate",CPD000469213,"TOREMIPHENE CITRATE"}

> <pdid>

> <targets>
{Others}

> <classes>
{antineoplastic,anti-estrogen,"Endocrinology & Hormones"}

> <pubchem_cids>
{3005572}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   10.9237    0.4742    0.0000 H   0  3
    8.4237    0.4742    0.0000 Cl  0  5
    5.9232   -5.0458    0.0000 C   0  0
    5.0802   -3.8051    0.0000 N   0  0
    5.8323   -2.5073    0.0000 C   0  0
    5.2865   -1.1101    0.0000 C   0  0
    3.8538   -0.6657    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.4987   -3.0043    0.0000 C   0  0
    3.5966   -4.0263    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Cl  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 11  1  0
 28 29  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18111

> <plate>
PLATE 005

> <well>
O15

> <supplier_cmpd_name>
Azelastine hydrochloride

> <ctcr_id>
6774

> <supplier_cmpd_id>
T0211L

> <smiles>
[H+].[Cl-].CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

> <pd_targets>
{LMNA,CYP3A4,CYP2D6,ADRA1B,ADRA1A,KCNH2,HRH1,CACNA1C,HRH3,HTR2B,ABCB1,CHRM1,HTR2C,HRH2,PLA2G1B,LTC4S}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel","Primary active transporter",Hydrolase
,Lyase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2D","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","Histamine receptor","Serot
onin receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","Glycerophospholipid turnover","Ei
cosanoid turnover","CYP3 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Potassium channels","Histamine receptors","Voltage-gated calcium channels","5-Hydroxytryptamine receptors","ABCB
 subfamily","Acetylcholine receptors (muscarinic)","Phospholipase A<sub>2</sub>","Leukotriene and lipoxin metabolism","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology",Disease,Mitotic,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Cardiac conduction","Ner
vous system development","Abacavir transport and metabolism","Infectious disease","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR
 ligand binding","Phase 3 - rapid repolarisation","Axon guidance","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of 
DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","Glycerophosph
olipid biosynthesis","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection
","Acyl chain remodelling of PC","Biosynthesis of DHA-derived sulfido conjugates","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"Histamine rec
eptors","Serotonin receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin conjugates in tissue regeneration (MCTR)","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"AZELASTINE HYDROCHLORIDE","AZELASTINE HCl",79307-93-0,79307930,Astelin,Optivar,Allergodil,Rhinolast,Azeptin,"Azelastine (hydrochloride)",Astepro,Optilast,W-2979M,W2979M,A-5610,A5610,E-0659,E0659,379
32-96-0,37932960,CHEBI:2951,MFCD00242783,NCGC00095173-01,NCGC0009517301,DSSTox_CID_25945,DSSToxCID25945,DSSTox-CID-25945,"DSSTox CID 25945",DSSTox_RID_81,DSSToxRID81,DSSTox-RID-81,"DSSTox RID 81",T021
1L,S2552,SAM001246645,1505340,Prestw-1130,"Azelastine hydrochloride","Azelastine HCl",CPD000469183}

> <pdid>
PD009611

> <targets>
{Histamine Receptor,SARS-CoV}

> <classes>
{H1 antihistamine (nonsedating),leucotriene synthesis blocker,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{54360,50986914}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18112

> <plate>
PLATE 005

> <well>
O16

> <supplier_cmpd_name>
(±)-Equol

> <ctcr_id>
6616

> <supplier_cmpd_id>
T4000

> <smiles>
Oc1ccc(cc1)C2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX2","Negative regulation of the PI3K/AKT network","RUNX2 regulates bone development",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast dif
ferentiation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{94105-90-5,94105905,3-(4-hydroxyphenyl)chroman-7-ol,3(4hydroxyphenyl)chroman7ol,Equol,(+/-)-Equol,(+/)Equol,"(R,S)-Equol","(R,S)Equol","7,4'-Homoisoflavane","7,4'Homoisoflavane","Equol (racemic)","4'
,7-Dihydroxyisoflavane","4',7Dihydroxyisoflavane",Rac-Equol,RacEquol,"4',7-Isoflavandiol","4',7Isoflavandiol","2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-","2H1Benzopyran7ol, 3,4dihydro3(4h
ydroxyphenyl)",(RS)-Equol,(RS)Equol,"( inver",T6491,T4000,S2450,(±)-Equol}

> <pdid>
PD010715

> <targets>
{Estrogen/progestogen Receptor,Drug Metabolite,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{382975}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   10.0885   -4.5769    0.0000 C   0  0
    9.5757   -3.1673    0.0000 C   0  0
    8.0979   -2.9056    0.0000 O   0  0
    7.5847   -1.4952    0.0000 C   0  0
    8.5494   -0.3466    0.0000 O   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Cl  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 12  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18113

> <plate>
PLATE 005

> <well>
O17

> <supplier_cmpd_name>
Loratadine

> <ctcr_id>
2087

> <supplier_cmpd_id>
T1097

> <smiles>
CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24

> <pd_targets>
{MAPK1,HRH1,CYP2C19,BLM,NPSR1,KCNH2,KMT2A,MEN1,LMNA,PMP22,TP53,CYP2C9,GMNN,CYP2C8,MAPT,ALOX15,THPO,TSHR,NR1H4,SLC6A15,CYP3A4,HIF1A,CHRM1,CYP2D6,RORC,NR1I2,ABCB1,MTOR,ABCB11,KCNK9,CACNA1C,CACNA1D,CACNA
1F,CACNA1S,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor","Other cytosolic protein",Transporter,Kinase,"Family A G protein-
coupled receptor",Protease,"Cytochrome P450","Voltage-gated ion channel",Reader,Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Primary active transporter","Protein Kinase","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Potassium channels",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfami
ly of solute carriers","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated calcium channel","CMGC protein kinase group","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 f
amily 2C","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","SLC06 neurotransmitter transporter family",
"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","ABCB subfamily","Atypical protein kinase group","
Two-pore domain potassium channel","CMGC protein kinase MAPK family","Histamine receptor","Cysteine protease C1A family","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrom
e P450 2C8","Nuclear hormone receptor subfamily 1 group H member 4","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Nuclea
r hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family","Serotonin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","Nuclear hormone receptors","SL
C superfamily of solute carriers","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP2 family: drug metabolising subset","Neuropeptide 
S receptor","Potassium channels",Lipoxygenases,"Glycoprotein hormone receptors","1H. Liver X receptor-like receptors","SLC6 neurotransmitter transporter family","CYP3 family","Acetylcholine receptors 
(muscarinic)","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors","ABCB subfamily",Atypical,"5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","V
oltage-gated potassium channels","Neutral amino acid transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","ERK subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,"DNA Repair",Disease,"Muscle contraction","Cell Cycle","Developmental Biology","Neuronal System",Hemostasis,"Transport of small molecules","Cellular r
esponses to external stimuli","Gene expression (Transcription)","Metabolism of proteins","Innate Immune System","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair","Infectious
 disease","Cardiac conduction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","Platelet activation","signaling and aggrega
tion","SLC-mediated transmembrane transport","Cellular responses to stress","RNA Polymerase II Transcription","Post-translational protein modification","Abacavir transport and metabolism","Potassium C
hannels","Toll-like Receptor Cascades","GPCR ligand binding","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","EG
R2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Bi
osynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","
Cellular response to hypoxia","Generic Transcription Pathway",SUMOylation,"Abacavir transmembrane transport","Tandem pore domain potassium channels","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (R
hodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitoti
c Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Bile acid and bile sal
t metabolism","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulatio
n by RUNX3","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP53","TWIK-releated acid-sensitive K+ channel (TASK)","MyD88 cascade initiated on plasma membrane","Amine ligand
-binding receptors",Xenobiotics,"HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Dependent G1 DNA Damage Respon
se","Activation of the pre-replicative complex","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Biosynthesis of maresins","RUNX3 Regulate
s Immune Response and Cell Migration","SUMOylation of intracellular receptors","Regulation of TP53 Activity","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Homologous DNA Pairing an
d Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3
-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Regulation of TP53 Expre
ssion and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are i
nactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{loratadine,79794-75-5,79794755,Claritin,Loratidine,Alavert,Clarityn,Lisino,Clarityne,Loracert,Loradex,Bonalerg,Claritine,Fristamin,Histaloran,Lertamine,Lorastine,Civeran,Loranox,Versal,"Sch 29851",An
hissen,Sch-29851,Sch29851,UNII-7AJO3BO7QN,UNII7AJO3BO7QN,MFCD00672869,C22H23Cl,T1097,S1358,SAM001246987,1503712,Prestw-1432,Loratadine,CPD000058255,LORATADINE}

> <pdid>
PD000883

> <targets>
{Histamine Receptor,Influenza Virus}

> <classes>
{H1 antihistamine,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3957}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0888   -8.2588    0.0000 N   0  0
   10.3875   -7.5065    0.0000 C   0  0
   11.6881   -8.2539    0.0000 C   0  0
    9.0945   -9.7596    0.0000 C   0  0
   10.3959  -10.5055    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18114

> <plate>
PLATE 005

> <well>
O18

> <supplier_cmpd_name>
DY-131

> <ctcr_id>
12283

> <supplier_cmpd_id>
T2250

> <smiles>
C(=O)(c1ccc(cc1)O)N/N=C/c1ccc(cc1)N(CC)CC

> <pd_targets>
{ESRRG,MAPT,RORC,KMT2A,MEN1,HSD17B10,TSHR,ALDH1A1,ALOX15,HPGD,CYP3A4,TP53,KDM4E,CASP1,ESRRB}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Nuclear receptor",Reader,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Era
ser,Protease,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lysine demethylase","Cysteine prot
ease","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease C
D clan","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","Nuclear hormone receptor s
ubfamily 3 group B member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","3B. Estrogen-related re
ceptors","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","C14:
 Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivative
s","Infectious disease","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Branc
hed-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Nuclear Re
ceptor transcription pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Ethanol oxidation","Biosynthesis o
f DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Post NMDA receptor activation events","RUNX3 Regulates Immune Re
sponse and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","p53-Depen
dent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPA
n-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin 
ligase COP1"}

> <broad_targets>
{ESRRB,ESRRG}

> <broad_moa>
{"estrogen-related receptor agonist"}

> <synonyms>
{Y13,DY-131,DY131,95167-41-2,95167412,GSK-9089,GSK9089,N-((E)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((E)(4(diethylamino)phenyl)methylideneamino)4hydroxybenzamide,(E)-N'-(4-(die
thylamino)benzylidene)-4-hydroxybenzohydrazide,(E)N'(4(diethylamino)benzylidene)4hydroxybenzohydrazide,N-((Z)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((Z)(4(diethylamino)phenyl)m
ethylideneamino)4hydroxybenzamide,Probes2_000175,Probes2000175,Probes2-000175,"Probes2 000175",N,T2250}

> <pdid>
PD012571

> <targets>
{ERR¦Â,ERR¦Ã,Estrogen Receptor/ERR,Smo}

> <classes>
{Endocrinology/Hormones,Others,Stem Cell/Wnt}

> <pubchem_cids>
{5410903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0  2  0  0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1997    1.4920    0.0000 C   0  0
   -6.4964    0.7381    0.0000 C   0  0
   -6.4919   -0.7619    0.0000 C   0  0
   -5.1906   -1.5080    0.0000 C   0  0
   -3.8938   -0.7540    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9001    3.7500    0.0000 C   0  0
   -3.8996    5.2500    0.0000 C   0  0
   -2.6003    5.9996    0.0000 C   0  0
   -2.5999    7.4996    0.0000 Cl  0  0
   -1.3016    5.2491    0.0000 C   0  0
   -1.3020    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 14 11  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18115

> <plate>
PLATE 005

> <well>
O19

> <supplier_cmpd_name>
Cetirizine dihydrochloride

> <ctcr_id>
382

> <supplier_cmpd_id>
T0089

> <smiles>
OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{HRH1,TEK,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Protease,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Protein Kinas
e","Potassium channels","Cysteine protease CA clan","Monoamine receptor","TK protein kinase group","Voltage-gated potassium channel","Cysteine protease C1A family","Histamine receptor","Tyrosine prote
in kinase Tie family"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Histamine receptors","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-
gated potassium channels","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","MAPK family signaling cascades","Cardiac conduction","GPCR ligand binding","MAPK1/MAPK3 signaling","Phase 3 - rapid repolarisation","Cl
ass A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{H230000000,Levocetirizine,130018-77-8,130018778,"130018 77 8",Xyzal,(R)-cetirizine,(R)cetirizine,"(R) cetirizine",(-)-Cetirizine,()Cetirizine,"( ) Cetirizine",UNII-6U5EA9RT2O,UNII6U5EA9RT2O,"UNII 6U5
EA9RT2O","(R)-Cetirizine dihydrochloride","(R)Cetirizine dihydrochloride","(R) Cetirizine dihydrochloride",6U5EA9RT2O,Xarlin,"(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic aci
d","(2(4((R)(4chlorophenyl)(phenyl)methyl)piperazin1yl)ethoxy)acetic acid","(2 (4 ((R) (4 chlorophenyl)(phenyl)methyl)piperazin 1 yl)ethoxy)acetic acid",SMR000466315,Vozet,R-,R,T1469,T0089,SAM00124657
5,"Cetirizine dihydrochloride",CPD000466315}

> <pdid>
PD003052

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1549000,28145931}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.4024   -1.7446    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    4.5957    0.0000    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    1.6999    2.3018    0.0000 O   0  0
    2.1157    3.7439    0.0000 C   0  0
    3.5718    4.1042    0.0000 C   0  0
    1.0760    4.8251    0.0000 O   0  0
    4.1738    1.5017    0.0000 C   0  0
    4.8435    0.7591    0.0000 C   0  0
    4.6366    2.9285    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    1.4024    1.7447    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.1651   -0.2500    0.0000 H   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -0.5000    0.0000 H   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.8660   -2.0000    0.0000 H   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14  2  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 30 18  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18116

> <plate>
PLATE 005

> <well>
O20

> <supplier_cmpd_name>
Nestoron

> <ctcr_id>
12284

> <supplier_cmpd_id>
T5174

> <smiles>
[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <pd_targets>
{PGR,AR,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcription of 
oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{Nestoron,Nestorone,Elcometrine,"Segesterone acetate",7759-35-5,7759355,ST-1435,ST1435,UNII-9AMX4Q13CC,UNII9AMX4Q13CC,"Segesterone acetate (USAN)",9AMX4Q13CC,"16-Methylene-17-alpha-acetoxy-19-nor-4-pr
egnene-3,20-dione","16Methylene17alphaacetoxy19nor4pregnene3,20dione",17-Hydroxy-16-methylene-19-norpregn-4-ene-3,17Hydroxy16methylene19norpregn4ene3,"20-dione acet","20dione acet",T5174}

> <pdid>
PD040282

> <targets>
{PR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{108059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    4.2028  -12.4296    0.0000 N   0  0
    4.8105  -11.0582    0.0000 C   0  0
    6.3021  -10.8994    0.0000 O   0  0
    3.9259   -9.8458    0.0000 C   0  0
    2.4341  -10.0026    0.0000 C   0  0
    1.5525   -8.7890    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    3.6545   -7.2620    0.0000 C   0  0
    4.5361   -8.4755    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 12  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18117

> <plate>
PLATE 005

> <well>
O21

> <supplier_cmpd_name>
S-38093

> <ctcr_id>
12285

> <supplier_cmpd_id>
T4099

> <smiles>
NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1

> <pd_targets>
{HRH1,HRH3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{3809,"S 38093",862896-30-8,862896308,"s38093 free","S38093 free base","4-(3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta(c)pyrrol-2-yl)propoxy)benzamide","4(3(3,3a,4,5,6,6ahexahydro1Hcyclopenta(c)pyrrol2yl
)propoxy)benzamide",S-38093,S38093,"862896-30-8 (free base)","862896308 (free base)",4-(3-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)propoxy)benzamide,4(3(hexahydrocyclopenta(c)pyrrol2(1H)yl)propoxy)benza
mide,SCHEMBL3348406,HMS,T4099}

> <pdid>
PD078291

> <targets>
{"Human H3 receptor","Mouse H3 receptor","Rat H3 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{11380684}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1913   -3.0079    0.0000 C   0  0
    5.1955   -1.5079    0.0000 C   0  0
    3.8983   -0.7531    0.0000 C   0  0
    2.5977   -1.5021    0.0000 C   0  0
    1.2983   -0.7512    0.0000 C   0  0
   -0.0027   -1.4980    0.0000 C   0  0
   -1.2999   -0.7448    0.0000 C   0  0
   -1.2962    0.7552    0.0000 C   0  0
    0.0046    1.5020    0.0000 C   0  0
    1.3018    0.7489    0.0000 C   0  0
   -2.5926    1.5114    0.0000 C   0  0
   -2.5868    3.0122    0.0000 C   0  0
   -3.8832    3.7685    0.0000 C   0  0
   -3.8774    5.2685    0.0000 O   0  0
   -5.1853    3.0239    0.0000 O   0  0
    2.5967   -3.0029    0.0000 C   0  0
    3.8942   -3.7556    0.0000 C   0  0
    3.8911   -5.2556    0.0000 C   0  0
    2.5905   -6.0029    0.0000 C   0  0
    1.2930   -5.2502    0.0000 C   0  0
    1.2961   -3.7502    0.0000 C   0  0
    2.8989   -7.4700    0.0000 N   0  0
    4.3903   -7.6299    0.0000 N   0  0
    5.0033   -6.2608    0.0000 C   0  0
    3.9008    0.7478    0.0000 C   0  0
    5.1995    1.4983    0.0000 C   0  0
    5.1989    2.9983    0.0000 C   0  0
    3.8996    3.7479    0.0000 C   0  0
    2.6009    2.9974    0.0000 C   0  0
    2.6014    1.4974    0.0000 C   0  0
    3.8991    5.2479    0.0000 F   0  0
    6.4988    0.7489    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  3
 24 18  1  0
  3 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 26 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18118

> <plate>
PLATE 005

> <well>
O22

> <supplier_cmpd_name>
GDC-0810

> <ctcr_id>
12286

> <supplier_cmpd_id>
T5118

> <smiles>
CC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl

> <pd_targets>
{CYP2C9,ESR1,ESR2,NR3C1,CYP2C19,SLC6A3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Cytochrome P450","Nuclear receptor","Electrochemical transporter","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3","SLC superfamily of solu
te carriers","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","SLC06 neurotransmitter transporter family","Cytochrome P450 2C9"
,"Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset","Steroid hormone receptors","SLC6 neurotransm
itter transporter family","3A. Estrogen receptors","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction",Disease,"Biological oxidations","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Disorders of trans
membrane transporters","Phase I - Functionalization of compounds","Generic Transcription Pathway","PIP3 activates AKT signaling","SLC transporter disorders","Cytochrome P450 - arranged by substrate ty
pe","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","FOXO-mediated transcription","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)",Xenobiotics,"RUN
X1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","CYP2E1 reactio
ns"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DC081,Brilanestrant,GDC-0810,GDC0810,1365888-06-7,1365888067,ARN-810,ARN810,"GDC 0810",UNII-9MM2R1A06R,UNII9MM2R1A06R,9MM2R1A06R,CHEMBL3581693,"Brilanestrant (USAN)","Brilanestrant (GDC-0810, ARN-810
)","Brilanestrant (GDC0810, ARN810)","Brilanestrant; ARN-810","Brilanestrant; ARN810","Brilanestrant (USAN/INN)",SCHEMBL766995,BCP24812,EX-A2378,EXA2378,T5118}

> <pdid>
PD058842

> <targets>
{ER¦Á}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{56941241}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6001   -3.0008    0.0000 C   0  0  2  0  0  0
   -3.9004   -3.7487    0.0000 O   0  0
   -1.3018   -3.7538    0.0000 C   0  0  1  0  0  0
    0.0504   -3.7772    0.0000 C   0  0
    0.7490   -4.8836    0.0000 C   0  0  2  0  0  0
    0.4079   -6.4955    0.0000 C   0  0
   -1.0295   -6.5002    0.0000 C   0  0
   -0.5882   -4.9489    0.0000 N   0  0
    1.1725   -4.4592    0.0000 C   0  0
    2.3256   -4.6763    0.0000 C   0  0  2  0  0  0
    3.8088   -4.8069    0.0000 C   0  0
    4.6688   -3.5780    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  2  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18119

> <plate>
PLATE 005

> <well>
P3

> <supplier_cmpd_name>
Quinine

> <ctcr_id>
7006

> <supplier_cmpd_id>
T0690

> <smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{quinidine,56-54-2,56542,(+)-Quinidine,(+)Quinidine,Conchinin,Chinidin,Pitayine,Quinidex,beta-Quinine,betaQuinine,"(8R,9S)-Quinidine","(8R,9S)Quinidine",(9S)-6'-Methoxycinchonan-9-ol,(9S)6'Methoxycinc
honan9ol,Cin-Quin,CinQuin,Conquinine,Kinidin,Conchinine,chinidinum,quinidina,Quiniduran,Chinidine,Cinchonan-9-ol,Cinchonan9ol,6'-methoxy-,6'methoxy,T0690,SAM002264644,Quinine,CPD000857275}

> <pdid>
PD001767

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441074}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4894   -3.3822    0.0000 H   0  3
    8.9894   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18120

> <plate>
PLATE 005

> <well>
P4

> <supplier_cmpd_name>
Procaine

> <ctcr_id>
3911

> <supplier_cmpd_id>
T0029

> <smiles>
[H+].[Cl-].CCN(CC)CCOC(=O)c1ccc(N)cc1

> <pd_targets>
{ALD,NFO,BLM,NPSR1,CYP2D6,CHRM1,TSHR,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,RYR2,RYR1,GRIN3A,HTR3A,SLC6A3,CHRNA2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,PLA2G
4A,ASPG,MAOA,MAOB,DNMT1,DNMT3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Epigenetic regulator",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","E
lectrochemical transporter",Oxidoreductase,Writer,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Ryanodi
ne receptor","Ionotropic glutamate receptor","5HT3 receptor","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","DNA methyltransferase","Methyl-lysine/arginine binding protein","S
hort peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamine receptor","Glycohormone receptor","NMDA receptor","SLC06 neurotransmitter transporter family","Nicotinic acetylcholine rec
eptor alpha subunit","PWWP domain","Neuropeptide receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Ligand-gated ion channels","SLC superfamily of solute carriers","Glyceropho
spholipid turnover","3.1.1.- Carboxylic Ester Hydrolases","2.1.1.- Methyltransferases","Neuropeptide S receptor","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycopr
otein hormone receptors","Ryanodine receptors","Voltage-gated sodium channels","Ionotropic glutamate receptors","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family","Nicotinic acety
lcholine receptors","Phospholipase A<sub>2</sub>","Monoamine transporter subfamily"}

> <pathway_reactome>
{"DNA Repair",Disease,Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology","Neuronal System","Metabolism of proteins","DNA Double-Strand Break Repair","Infectious disease","Bi
ological oxidations","Signaling by GPCR","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of amino acids 
and derivatives","Post-translational protein modification","Homology Directed Repair","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Ion homeostasis","Axon gu
idance","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","GPCR downstream signalling","Aspartate and asparagine metabolism",SUMOylation,"HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","L1CAM intera
ctions","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Acetylcholine binding and downstream events","G alpha (i) signalling e
vents","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding r
eceptors","Interaction between L1 and Ankyrins","Assembly and cell surface presentation of NMDA receptors","Postsynaptic nicotinic acetylcholine receptors","Opioid Signalling","SUMOylation of DNA meth
ylation proteins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Highly calcium permeab
le postsynaptic nicotinic acetylcholine receptors","G-protein mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","PLC beta mediated events","Ca-dependent events","phosp
ho-PLA2 pathway"}

> <broad_targets>
{CHRNA2,GRIN3A,HTR3A,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,MAOA,MAOB,RYR1,RYR2,SCN10A,SLC6A3}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{"PROCAINE HYDROCHLORIDE",51-05-8,51058,"Procaine Hcl","2-(diethylamino)ethyl 4-aminobenzoate hydrochloride","2(diethylamino)ethyl 4aminobenzoate hydrochloride","Procaine (hydrochloride)",Allocaine,Sc
urocaine,"Novocaine hydrochloride",UNII-95URV01IDQ,UNII95URV01IDQ,"Benzoic acid",4-amino-,4amino,"2-(diethylamino)ethyl est","2(diethylamino)ethyl est",T0029,SAM002554920,1500504,Prestw-41,Procaine,CP
D000718771,"Procaine hydrochloride"}

> <pdid>
PD010059

> <targets>
{DNA/RNA Synthesis,Histone Demethylase}

> <classes>
{anesthetic (local),Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5795,15939510,43833393,16057736,45489743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.1691    3.2479    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0  1  0  0  0
   -3.9047    5.2434    0.0000 C   0  0
   -3.9000    3.7426    0.0000 C   0  0
   -5.1962    2.9877    0.0000 C   0  0
   -3.0322    3.2456    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.3120    9.7497    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -5.2097    7.4993    0.0000 N   0  0
   -5.2121    5.9992    0.0000 C   0  0
   -6.5123    5.2512    0.0000 C   0  0
   -7.8102    6.0033    0.0000 C   0  0
   -7.8078    7.5033    0.0000 C   0  0
   -6.5076    8.2512    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  6 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18121

> <plate>
PLATE 005

> <well>
P5

> <supplier_cmpd_name>
Repaglinide

> <ctcr_id>
3695

> <supplier_cmpd_id>
T1088

> <smiles>
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O

> <pd_targets>
{CYP3A4,ABCC8,MAPK1,ALD,LMNA,RORC,ABCC2,SLC22A1,ABCC3,ABCC4,ABCB11,KCNJ11,PPARG}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Transcription factor","Ion channel","Cytochrome P450","Primary active transporter",Kinase,"Nuclear receptor","Electrochemical transporter","Voltage-gated i
on channel","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Potassium channels","Cytochrome P450 family 
3A","ABCC subfamily","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","ABCB subfamily","Inwardly rectifying potassium 
channel","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfam
ily 1 group C member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","SLC superfamily of solute carriers","CYP3 family","ABCC 
subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","SLC22 family of organic cation and anion transporters","ABCB subfamily","1C. Peroxisome proliferator-act
ivated receptors","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Cell Cycle","Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Metabolism of lipids","Disorders of transmembrane transporters","Innate Im
mune System",Mitotic,"RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPM
s)","ABC transporter disorders","Toll-like Receptor Cascades","M Phase","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-derived SPMs","Defective ABCC8 can cause hypo- and hyper-glycemias","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase a
nd Anaphase","Transcriptional regulation by RUNX3","Defective ABCC2 causes DJS","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","Platelet degranulation","Transcription
al Regulation by MECP2","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Organic cation transport","Recy
cling of bile acids and salts","Synthesis of bile acids and bile salts","MECP2 regulates transcription factors","Biosynthesis of maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reass
embly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets
","ERKs are inactivated"}

> <broad_targets>
{ABCC8,KCNJ11,PPARG}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{RESTW104,Prestwick1_001046,Prestwick1001046,Prestwick1-001046,"Prestwick1 001046",Prestwick2_001046,Prestwick2001046,Prestwick2-001046,"Prestwick2 001046",Repaglinide,135062-02-1,135062021,Prandin,No
voNorm,GlucoNorm,"AG-EE 623 ZW","AGEE 623 ZW","Repaglinidum (INN-Latin)","Repaglinidum (INNLatin)","Repaglinida (INN-Spanish)","Repaglinida (INNSpanish)","AG-EE 388 ZW","AGEE 388 ZW",AGEE-623ZW,AGEE62
3ZW,C27H36N2O4,"AG-EE 623ZW","AGEE 623ZW",UNII-668Z8C33LU,UNII668Z8C33LU,CHEMBL1272,AG-EE-3,AGEE3,T1088,SAM001246546,Prestw-1046,CPD000466305}

> <pdid>
PD000219

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65981}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 N   0  0
   -9.0947    5.2471    0.0000 C   0  0
   -7.7943    5.9948    0.0000 N   0  0
  -10.3922    5.9997    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2904    0.3677    0.0000 C   0  0
   10.2904   -1.1323    0.0000 S   0  0
   10.2904   -2.6323    0.0000 O   0  0
    8.9911   -1.8819    0.0000 O   0  0
   11.5897   -1.8819    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  2  0
 27 18  1  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18122

> <plate>
PLATE 005

> <well>
P6

> <supplier_cmpd_name>
Camostat mesilate

> <ctcr_id>
6275

> <supplier_cmpd_id>
T2391

> <smiles>
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1.C[S](O)(=O)=O

> <pd_targets>
{PLG,PRSS1,NGFG,F2,PRSS2,PRSS3,TMPRSS2,HGFAC,SLC47A2,SLC47A1,SLC22A2,HPN,ST14,CCK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Protease,"Electrochemical transporter","Serine protease","SLC superfamily of solute carriers","Serine protease PA clan","SLC47 family of m
ultidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organi
c cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Metabolism of proteins",Disease,"Signal Transduction","Transport of small molecules","Developmental Biology","Platelet activation","signaling and aggregation","Metabolism of vi
tamins and cofactors","Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)","Diseases of hemostasis","Infectious disease","Signa
ling by Receptor Tyrosine Kinases","SLC-mediated transmembrane transport",Keratinization,"Signaling by GPCR","Response to elevated platelet cytosolic Ca2+","Metabolism of water-soluble vitamins and co
factors","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","SARS-CoV Infections","Signaling by MET","Transport of bile salts and organic acids","metal ions and amine compo
unds","Formation of the cornified envelope","GPCR ligand binding","Platelet degranulation","Cobalamin (Cbl","vitamin B12) transport and metabolism","Defective factor VIII causes hemophilia A","SARS-Co
V-1 Infection","MET Receptor Activation","Organic cation/anion/zwitterion transport","Class A/1 (Rhodopsin-like receptors)","Defective F8 cleavage by thrombin","Attachment and Entry","Organic cation t
ransport","Peptide ligand-binding receptors"}

> <broad_targets>
{PRSS1}

> <broad_moa>
{"protease inhibitor"}

> <synonyms>
{"Camostat monomethanesulfonate",Foipan,"FOY 305",UNII-451M50A1EQ,UNII451M50A1EQ,"UNII 451M50A1EQ",451M50A1EQ,Camostatmesilate,"Camostat mesilate (JAN)",AKOS015909670,4-((4-((aminoiminomethyl)amino)be
nzoyl)oxy)-benzeneaceticaci2-(dimethylam,4((4((aminoiminomethyl)amino)benzoyl)oxy)benzeneaceticaci2(dimethylam,4((4((ami,S2874,"Camostat Mesilate"}

> <pdid>
PD014283

> <targets>
{"HCV Protease",Others}

> <classes>
{Others}

> <pubchem_cids>
{43071,5284360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2494    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2570    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18123

> <plate>
PLATE 005

> <well>
P7

> <supplier_cmpd_name>
GAL-021

> <ctcr_id>
12287

> <supplier_cmpd_id>
T3557

> <smiles>
n1c(nc(nc1N(OC)C)NCCC)NCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{AL02,GAL-021,GAL021,1380341-99-0,1380341990,"6-(Methoxy(methyl)amino)-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine","6(Methoxy(methyl)amino)N2,N4dipropyl1,3,5triazine2,4diamine",UNII-4RZ4OGT40Z,UNII4RZ4
OGT40Z,4RZ4OGT40Z,SCHEMBL9105353,"GAL 021",BCP20772,EX-A2726,EXA2726,AKOS030629509,CS-6340,CS6340,HY-101422,HY101422,Q20707338,C000593146,1,3,5-Triazine-2,5Triazine2,4,6-triam,6triam,T3557}

> <pdid>
PD063864

> <targets>
{BKCa-channel,Potassium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{57340959}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   10.3003    3.3775    0.0000 Cl  0  5
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 N   0  3
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7481    0.0000 C   0  0
   -1.3140    8.2549    0.0000 C   0  0
   -1.3188    9.7549    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
M  CHG  2   1  -1  19   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18124

> <plate>
PLATE 005

> <well>
P8

> <supplier_cmpd_name>
Oxybuprocaine hydrochloride

> <ctcr_id>
6589

> <supplier_cmpd_id>
T0378

> <smiles>
[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Benoxinate hydrochloride",5987-82-6,5987826,"oxybuprocaine hydrochloride","2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride","2(Diethylamino)ethyl 4amino3butoxybenzoate hydrochloride","O
xybuprocaine HCL","Benoxinate HCL",Cebesine,Conjuncain,Lacrimin,Novesin,Novesina,Novesine,UNII-0,UNII0,S4229,Prestw-57,"Oxybuprocaine HCl"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6420040,22304,74764738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    7.1053    4.1554    0.0000 C   0  0
    7.7034    2.7798    0.0000 C   0  0
    6.8176    1.5814    0.0000 C   0  0  1  0  0  0
    5.5330    0.9519    0.0000 C   0  0
    5.3289   -0.3406    0.0000 N   0  0
    6.2796   -1.6862    0.0000 C   0  0
    7.6017   -1.1221    0.0000 C   0  0
    6.5829    0.1283    0.0000 C   0  0
    4.7721   -0.1182    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18125

> <plate>
PLATE 005

> <well>
P9

> <supplier_cmpd_name>
Hydroquinidine

> <ctcr_id>
903

> <supplier_cmpd_id>
T1334

> <smiles>
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiarrhythmic}

> <synonyms>
{hydroquinidine,Dihydroquinidine,CHEBI:5792,1435-55-8,1435558,"Hydroquinidine (DCF)",Spectrum_000063,Spectrum000063,Spectrum-000063,"Spectrum 000063",Spectrum2_001339,Spectrum2001339,Spectrum2-001339,
"Spectrum2 001339",Spectrum3_000277,Spectrum3000277,Spectrum3-000277,"Spectrum3 000277",Spectrum4_000801,Spectrum4000801,Spectrum4-000801,"Spectrum4 000801",Spectrum5_001439,Spectrum5001439,Spectrum5-
001439,"Spectrum5 001439",BSPBio_001754,BSPBio001754,BSPBio-001754,"BSPBio 001754",KBioGR_001281,KBioGR001281,KBioGR-001281,"KBioGR 001281",KBioSS_000463,KBioSS000463,KBioSS-000463,"KBioSS 000463",Div
K1c_000424,DivK1c000424,DivK1c-000424,"DivK1c 000424",SPECTRUM1500657,SPBio_00,SPBio00,SPBio-00,"SPBio 00",T1334,1500657,Hydroquinidine,HYDROQUINIDINE}

> <pdid>
PD001652

> <targets>
{Others}

> <classes>
{antimalarial,antiarrhythmic,Others}

> <pubchem_cids>
{442912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.5948   -7.5040    0.0000 C   0  0
    2.5949   -6.0040    0.0000 C   0  0  1  0  0  0
    3.8940   -5.2541    0.0000 C   0  0
    3.8941   -3.7541    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2960   -3.7540    0.0000 N   0  0
    1.2959   -5.2540    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0  2  0  0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -5.0572    5.3930    0.0000 C   0  0
   -4.4471    6.7633    0.0000 C   0  0  2  0  0  0
   -2.9553    6.9201    0.0000 C   0  0
   -2.0736    5.7066    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0  2  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  1  0  0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.1920    4.4928    0.0000 C   0  0
   -5.3288    7.9769    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.1932   -3.0042    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  1
 26 12  1  0
 24 27  1  1
 21 28  1  1
 11 29  1  0
  4 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18126

> <plate>
PLATE 005

> <well>
P10

> <supplier_cmpd_name>
Veratramine

> <ctcr_id>
12288

> <supplier_cmpd_id>
T3364

> <smiles>
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)c1c(c2c(cc1)[C@@H]1CC=C3C[C@H](CC[C@@]3([C@H]1C2)C)O)C)O

> <pd_targets>
{BCHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VERATRAMINE,60-70-8,60708,UNII-RK363YG315,UNIIRK363YG315,"(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol","(3beta,23beta)14,15,16,17Tetradehydroveratraman3,23diol",NSC17821,CHEBI:9951,RK
363YG315,"(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol","(3beta,23R)14,15,16,17tetradehydroveratraman3,23diol",NSC23880,"NSC 17821","NSC 23880","HSDB 3545","BRN 00555",T3364,Veratramine}

> <pdid>
PD011936

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8993    0.7496    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18127

> <plate>
PLATE 005

> <well>
P11

> <supplier_cmpd_name>
Anestan

> <ctcr_id>
600

> <supplier_cmpd_id>
T0954

> <smiles>
FC(F)(F)C(Cl)Br

> <pd_targets>
{HSD17B10,ALDH1A1,KCNK5,KCNK12,KCNK10,KCNK9,KCNK2,KCNK13,KCNK18,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNMA1,GRIN3A,GRI
N3B,GRIN2A,RHO,KCNJ6,KCNJ3,MT-ND1,KCNN4,GNG2,NPSR1,ATP2B1,ATP2B2,ATP2B3,ATP2B4,KCNB1,KCNK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Membrane receptor",Oxidoreductase,Protease,"Voltage-gated ion channel","Ligand-gated ion channel","Family A G protein-coupled receptor","Cysteine protease
","Potassium channels","GABA-A receptor","Glycine receptor","Ionotropic glutamate receptor",Opsin,"Peptide receptor (family A GPCR)","Cysteine protease CA clan","Two-pore domain potassium channel","Ca
lcium-activated potassium channel","NMDA receptor",Rhodopsin,"Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Cysteine protease C1A f
amily","Neuropeptide receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Ligand-gated ion channels","G protein-coupled receptors","Potassium channels","Ionotropic glutamate receptors","Glycine receptors","Orphan and o
ther 7TM receptors","GABA<sub>A</sub> receptors","Neuropeptide S receptor","Two P domain potassium channels","Calcium- and sodium-activated potassium channels","Opsin receptors","Inwardly rectifying p
otassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Neuronal System",Hemostasis,"Signal Transduction",Disease,"Metabolism of amino acids and derivatives","Biological oxidations","Cardiac conduction","Potassium Channels
","Platelet homeostasis","Transmission across Chemical Synapses","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Infectious disease","Integration of energy metabo
lism","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Nitric oxide stimulates guanylat
e cyclase","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production
 by uncoupling proteins.","Ca2+ activated K+ channels","Leishmania infection","Regulation of insulin secretion","Ethanol oxidation","TWIK related potassium channel (TREK)","TWIK-releated acid-sensitiv
e K+ channel (TASK)","Tandem pore domain halothane-inhibited K+ channel (THIK)","TWIK-related spinal cord K+ channel (TRESK)","cGMP effects","Activation of NMDA receptors and postsynaptic events","G a
lpha (i) signalling events","GABA receptor activation","Leishmania parasite growth and survival","Glucagon-like Peptide-1 (GLP1) regulates insulin secretion","Assembly and cell surface presentation of
 NMDA receptors","Post NMDA receptor activation events","Visual phototransduction","GABA B receptor activation","Complex I biogenesis","Anti-inflammatory response favouring Leishmania parasite infecti
on","Long-term potentiation","The phototransduction cascade","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of the phototransduction cascade","In
hibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNK10,KCNK12,KCNK13,KCNK15,KCNK18,KCNK2,KCNK3,KCNK9}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{151-67-7,151677,Fluothane,"2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE","2BROMO2CHLORO1,1,1TRIFLUOROETHANE",Narcotane,Rhodialothan,Narcotan,Anestan,Bromochlorotrifluoroethane,Fluorotane,Ftuorotan,Phthorot
hanum,Ftorotan,Halothan,Narkotan,Fluktan,Halotan,Halsan,Halan,Chalothane,Halota,T0954,1505434,HALOTHANE}

> <pdid>
PD000413

> <targets>
{}

> <classes>
{anesthetic}

> <pubchem_cids>
{3562}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    8.9106   -2.2509    0.0000 Na  0  3
    6.4099   -1.1887    0.0000 O   0  0
    4.9183   -1.0302    0.0000 C   0  0
    4.1697    0.2696    0.0000 N   0  0
    2.7022   -0.0406    0.0000 C   0  0
    1.9481    0.6162    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    3.9134   -2.1439    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18128

> <plate>
PLATE 005

> <well>
P12

> <supplier_cmpd_name>
Phenytoin sodium

> <ctcr_id>
5183

> <supplier_cmpd_id>
T0008

> <smiles>
[Na+].O=C1NC(=O)C([N-]1)(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYTOIN SODIUM",630-93-3,630933,"5,5-Diphenylhydantoin sodium salt","5,5Diphenylhydantoin sodium salt","Diphenylhydantoin Sodium",Antisacer,Diphentoin,Epanutin,Solantoin,Solantyl,Eptoin,"Sodium ph
enytoin","Diphenylan sodium","sodium 2,5-dioxo-4,4-diphenylimidazolidin-1-ide","sodium 2,5dioxo4,4diphenylimidazolidin1ide",S2524,SAM002548966,1500485,"Phenytoin sodium",CPD000146393}

> <pdid>

> <targets>
{"Sodium Channel"}

> <classes>
{antieleptic,anticonvulsant,"Transmembrane Transporters"}

> <pubchem_cids>
{657302,23679632,13241308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.5307    1.1294    0.0000 O   0  0
    4.4481   -0.0574    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    6.8516   -1.0438    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    7.1996   -3.6192    0.0000 C   0  0
    8.6862   -3.4195    0.0000 F   0  0
    6.6296   -5.0067    0.0000 F   0  0
    8.1160   -4.8067    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 16 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18129

> <plate>
PLATE 005

> <well>
P13

> <supplier_cmpd_name>
NS 1619

> <ctcr_id>
12289

> <supplier_cmpd_id>
T3102

> <smiles>
Oc1ccc(cc1n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{NFKB1,MAPT,CYP3A4,KCNMA1,PMP22,CYP2C9,NPSR1,HSP90AA1,KMT2A,FTL,NFO,AMPC,CYP1A2,CYP2C19,BLM,KCNU1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor",Re
ader,Hydrolase,"Cytochrome P450 family 3","Potassium channels","Cytochrome P450 family 2","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 3A","Calcium
-activated potassium channel","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Neuropeptide receptor","Cyto
chrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","Heat shock proteins","Chromatin modifying enzymes","CYP3 family"
,"Potassium channels","CYP2 family: drug metabolising subset","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP1 family","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,Hemostasis,"Developmental Biology",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","DNA Repair",Reproduction,"Cytokine
 Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of lipids","Platelet homeostasis","Nervous system development","Biological oxidations","Infectious disease",Mitotic,"RN
A Polymerase II Transcription","Membrane Trafficking","DNA Double-Strand Break Repair",Fertilization,"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Bios
ynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of comp
ounds","Leishmania infection","Mitotic G2-G2/M phases","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Homology Directed Repair","Sperm Motility And Taxes","Interleukin-1 family
 signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","cGMP effects","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and surv
ival","G2/M Transition","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 signali
ng","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","RUNX1 regulates genes in
volved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{153587-01-0,153587010,NS-1619,NS1619,"NS 1619",CHEMBL384903,C15H8F6N2O2,CHEBI:34879,MFCD00928190,ACMC-20agb2,ACMC20agb2,"NS 1619, powder",Lopac-N-170,LopacN170,Lopac0_000892,Lopac0000892,Lopac0-00089
2,"Lopac0 000892",BSPBio_001425,BSPBio001425,BSPBio-001425,"BSPBio 001425",KBioGR_000145,KBioGR000145,KBioGR-000145,"KBioGR 000145",KBioSS_000145,KBioSS000145,KBioSS-000145,"KBioSS 000145",MLS00217248
5,GTPL4272,SCHEMBL2820871,BCBcMAP01_000241,BCBcMAP01000241,BCBcMAP01-000241,"BCBcMAP01 000241",KBio2_,KBio2,KBio2-,T3102}

> <pdid>
PD015139

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4552}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.1361    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  3
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 22  7  1  0
M  CHG  2   1  -1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18130

> <plate>
PLATE 005

> <well>
P14

> <supplier_cmpd_name>
Pramoxine hydrochloride

> <ctcr_id>
2926

> <supplier_cmpd_id>
T0460

> <smiles>
[Cl-].CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pramoxine hydrochloride",637-58-1,637581,"Pramoxine HCl","Pramocaine hydrochloride","Prax Lotion","Pramocaine (hydrochloride)","Morpholine, 4-(3-(4-butoxyphenoxy)propyl)-, hydrochloride","Morpholine
, 4(3(4butoxyphenoxy)propyl), hydrochloride",UNII-88AYB867L5,UNII88AYB867L5,4-(3-(4-butoxyphenoxy)propyl)mor,4(3(4butoxyphenoxy)propyl)mor,1501139,Prestw-716,"PRAMOXINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{Others}

> <classes>
{anesthetic (topical),Others}

> <pubchem_cids>
{73957,517298,657208,57425260}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
   18.1031   -1.8679    0.0000 Na  0  3
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  5
   -3.8941   -5.2531    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7637    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   12.9987   -1.4729    0.0000 O   0  0
   13.0039   -2.9729    0.0000 C   0  0
   11.7075   -3.7273    0.0000 C   0  0
   10.4059   -2.9818    0.0000 C   0  0
    9.1094   -3.7363    0.0000 O   0  0
   10.4007   -1.4818    0.0000 C   0  0
   14.3047   -3.7215    0.0000 C   0  0
   15.6025   -2.9692    0.0000 O   0  5
   14.3078   -5.2215    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  6  1  0
 16 10  2  0
 12 17  1  0
 17 18  1  0
 17 19  2  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 22  1  0
 32 26  2  0
 28 33  1  0
 33 34  1  0
 33 35  2  0
M  CHG  3   1   1  18  -1  34  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18131

> <plate>
PLATE 005

> <well>
P15

> <supplier_cmpd_name>
Sodium cromoglycate

> <ctcr_id>
7040

> <supplier_cmpd_id>
T1260

> <smiles>
[Na+].OC(COc1cccc2OC(=CC(=O)c12)C([O-])=O)COc3cccc4OC(=CC(=O)c34)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SMR000058721,MLS000028622,MLS006012006,HMS3259J03,NC00611,T1260,SAM002589934,"Sodium cromoglycate",CPD000058721}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657312}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 S   0  0
   -1.2250   -6.6252    0.0000 O   0  0
    0.2425   -6.9344    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18132

> <plate>
PLATE 005

> <well>
P16

> <supplier_cmpd_name>
Zonisamide

> <ctcr_id>
4313

> <supplier_cmpd_id>
T0267

> <smiles>
N[S](=O)(=O)Cc1noc2ccccc12

> <pd_targets>
{NFO,BLM,CA2,CA9,CA12,CA1,CA15,CA4,CA7,CA13,CA14,CYNT,CA5B,MAO,CA6,MTCA1,CA5A,CA3,NCE103,MAOB,LMNA,1272966,MTCA2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SCN1B,SCN2B,SCN3B,SCN4B,C
ACNA1G,CACNA1H,CACNA1I,CA8,CA10,CA11,MAOA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel","Unclassified protein",Hydrolase,Lyase,Oxidoreductase,"Voltage-gated ion channel","Voltage-gated sodium channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Catecholamine turnover","Voltage-gated ion channels","Voltage-gated sodium channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"DNA Repair","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Immune System","Cell Cycle","Developmental Biology","DNA Double-Strand Break Repair","O2/CO2 exchange 
in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Biological oxidations",Mitotic,"Nervous system development","Homology Di
rected Repair","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalization of compounds","M Phase","Axon guidance",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Amine Oxidase reactions","M
itotic Metaphase and Anaphase","L1CAM interactions","NCAM signaling for neurite out-growth","HDR through Homologous Recombination (HRR)","Interleukin-12 signaling","Biogenic amines are oxidatively dea
minated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Interaction between L1 and Ankyrins","NCAM1 interactions","Homologous DNA Pairing and Strand Exchange","Gene and protein expression by JAK-ST
AT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA10,CA11,CA12,CA13,CA14,CA2,CA3,CA4,CA5A,CA5B,CA6,CA7,CA8,CA9,CACNA1G,CACNA1H,CACNA1I,MAOA,MAOB,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker","T-type calcium channel blocker"}

> <synonyms>
{zonisamide,68291-97-4,68291974,Zonegran,"1,2-Benzisoxazole-3-methanesulfonamide","1,2Benzisoxazole3methanesulfonamide","1,2-benzoxazol-3-ylmethanesulfonamide","1,2benzoxazol3ylmethanesulfonamide",Exc
eglan,Excegram,"Zonisamidum (Latin)","Zonisamida (Spanish)",AD-810,AD810,Zonisamida,Zonisamidum,CI-912,CI912,3-(Sulfamoylmethyl)-1,3(Sulfamoylmethyl)1,2-benzi,2benzi,T0267,SAM002548957,Prestw-1162,Zon
isamide,CPD000596519}

> <pdid>
PD002942

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5734,11967800}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5490  -12.2198    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 F   0  0
   -3.8964   -0.7545    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2943   -8.3245    0.0000 O   0  0
   -0.4539   -9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 11  2  0
  7 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18133

> <plate>
PLATE 005

> <well>
P17

> <supplier_cmpd_name>
Pantoprazole Sodium Hydrate

> <ctcr_id>
6491

> <supplier_cmpd_id>
T0161

> <smiles>
COc1ccnc(C[S](=O)c2[nH]c3ccc(OC(F)F)cc3n2)c1OC

> <pd_targets>
{ATP4A,ATP4B,KDM4E,ALDH1A1,ALOX15,LMNA,FASN,HPGD,CYP3A4,MAPT,DDAH1,ABCB1,ABCG2,SLC47A1,IDO2,SLC22A2,SLC47A2}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein","Primary active transporter",Eraser,Oxidoreductase,Transferase,Protease,"Cytochrome P450",Hydrolase,"Electr
ochemical transporter","P-type ATPase","Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Hydrogen potassium ATPase","Jumo
nji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","ABCB subfamily","ABCG subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic c
ation and anion transporters","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","2.3.1.-  Acyltransferases","Cytochrome P450","L-Arginine turnover","ATP-binding cassette transporter family","SLC superfamily
 of solute carriers","1.13.11.- Dioxygenases","P-type ATPases","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","Dimethylarginine dimethylaminohydrolases","ABCB s
ubfamily","ABCG subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","P2C P-type ATPases","Organic cation transporters (OCT)"
,H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Biological oxidations","Metabolism of lipids",Mitotic,"Transmission across Chemical Synapses","Metabolism of nitric oxide: NO
S3 activation and regulation","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Ion channel transport","Phase I - Functionalizatio
n of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","eNOS activation","Abac
avir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Tryptophan catabolism","Ion transport by P-type ATPases","Ethanol oxidation","Biosynthesis o
f DPA-derived SPMs","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events"
,"Organic cation/anion/zwitterion transport","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Biosynthesis of mar
esins","Post NMDA receptor activation events","Organic cation transport","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs
","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pantoprazole,102625-70-7,102625707,Protonix,Pantozol,Pantoprazol,Pantoprazolum,BY-1023,BY1023,Pantoloc,SK&F-96022,SK&F96022,"BY 1023","SK&F 96022","Protonix I.V.",(R)-Pantoprazole,(R)Pantoprazole,"Pa
ntozol Control",SK-96022,SK96022,CHEMBL1502,CHEBI:7915,"Pantoprazole sodium hydrate",NCGC00095,1505818,PANTOPRAZOLE}

> <pdid>
PD000711

> <targets>
{}

> <classes>
{"proton pump inhibitor","gastric acid release inhibitor",antiulcer}

> <pubchem_cids>
{4679}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18134

> <plate>
PLATE 005

> <well>
P18

> <supplier_cmpd_name>
Prilocaine

> <ctcr_id>
6257

> <supplier_cmpd_id>
T6953

> <smiles>
CCCNC(C)C(=O)Nc1ccccc1C

> <pd_targets>
{LMNA,GAA,HPGD,MAPT,SCN1A,SCN2A,SCN3A,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CHRM1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Membrane receptor",Hydrolase,"Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated
 sodium channel","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"3.2.1.- Glycosidases","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","Voltage-gated sod
ium channels","CYP1 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Mitotic,"Diseases of metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Nervou
s system development","Biological oxidations","Signaling by GPCR","M Phase","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Phase I - Functionalization of compounds","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Biosynthesis of D
HA-derived SPMs","Activation of NMDA receptors and postsynaptic events","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","G
lycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins",Xenobiotics,"Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{prilocaine,721-50-6,721506,Propitocaine,Citanest,"Propanamide, N-(2-methylphenyl)-2-(propylamino)-","Propanamide, N(2methylphenyl)2(propylamino)",N-(2-Methylphenyl)-2-(propylamino)propanamide,N(2Meth
ylphenyl)2(propylamino)propanamide,Prilocainum,"Astra 1515",o-Methyl-2-propylaminopropionanilide,oMethyl2propylaminopropionanilide,Prilocaina,"prilocaine base",2-(Propylamino)-o-p,2(Propylamino)op,T69
53,S1619,Prilocaine}

> <pdid>
PD009832

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4906}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 10 11  2  3
 11 12  1  0
  6 13  2  0
 13  2  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18135

> <plate>
PLATE 005

> <well>
P19

> <supplier_cmpd_name>
NS309

> <ctcr_id>
12290

> <supplier_cmpd_id>
T4612

> <smiles>
Clc2ccc1c(NC(=O)C1=NO)c2Cl

> <pd_targets>
{KCNN4,RECQL,KCNN2,KCNN1,KCNN3}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
{KCNN1,KCNN2,KCNN3,KCNN4}

> <broad_moa>
{"calcium-activated potassium channel activator"}

> <synonyms>
{NS309,18711-16-5,18711165,NS-309,"(Z)-6,7-dichloro-3-(hydroxyimino)indolin-2-one","(Z)6,7dichloro3(hydroxyimino)indolin2one","6,7-dichloro-1H-indole-2,3-dione 3-oxime","6,7dichloro1Hindole2,3dione 3o
xime","NS 309","(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one","(3E)6,7dichloro3(hydroxyimino)1,3dihydro2Hindol2one","6,7-dichloro-3-(hydroxyamino)indol-2-one","6,7dichloro3(hydroxyami
no)indol2one",3-Oxime-6,3Oxime6,7-dich,7dich,T4612}

> <pdid>
PD012896

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{135502903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    7.6894   -3.0057    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18136

> <plate>
PLATE 005

> <well>
P20

> <supplier_cmpd_name>
Lidocaine hydrochloride

> <ctcr_id>
2126

> <supplier_cmpd_id>
T1144

> <smiles>
Cl.CCN(CC)CC(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN2A,AMPC,SCN1A,SCN3A,MAPK1,SCN9A,SCN5A,MAPT,LMNA,CHRM1,SCN4A,SCN10A,ALDH1A1,CYP3A4,GAA,BLM,SCN11A,SCN7A,SCN8A,EGFR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Voltage-gated ion channel",Hydrolase,Kinase,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrom
e P450","Voltage-gated sodium channel","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A
","TK protein kinase group","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Catalytic receptors","Voltage-gated sodium
 channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP3 family","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinas
e","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"DNA Repair","Nervous system development","Innate Immune System","Transmission across C
hemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Break Repair","Axon guidance","Toll-like Receptor Cascades","Ne
urotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","D
iseases of carbohydrate metabolism","Homology Directed Repair","GPCR downstream signalling","L1CAM interactions","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic ev
ents","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","G alpha (q) signalling events","Interaction between L1 and Ankyrins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Mitoti
c Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","HDR through Homologous Recombination (HRR)","Gastrin-CREB signalling pathway via PKC a
nd MAPK","MAP kinase activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA P
airing and Strand Exchange","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous 
DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,SCN10A,SCN5A,SCN9A}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{Lidocaton,LIDOPEN,"Lidocaine hydrochloride anhydrous",CHEBI:50512,"2-Diethylamino-2',6'-acetoxylidide hydrochloride","2Diethylamino2',6'acetoxylidide hydrochloride","alpha-Diethylamino-2,6-acetoxylid
ine hydrochloride","alphaDiethylamino2,6acetoxylidine hydrochloride","Alphacaine N","Alphacaine SP",omega-Diethylamino-2,omegaDiethylamino2,6-dime,6dime,T1144L,T1144,1500689,Prestw-50,"Lidocaine Hydro
chloride hydrate","Lidocaine hydrochloride","LIDOCAINE HYDROCHLORIDE"}

> <pdid>
PD003120

> <targets>
{}

> <classes>
{"anesthetic (local)",antiarrhythmic}

> <pubchem_cids>
{49852294,6314,657223}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 50  0  0  1  0            999 V2000
   36.5060    1.2051    0.0000 Ca  0  2
    8.1094    0.0102    0.0000 C   0  0
    9.6094    0.0150    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0  2  0  0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.7248    1.2135    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 C   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
    7.3640   -1.2914    0.0000 O   0  5
   34.0060    1.2051    0.0000 O   0  0
   24.5120    0.0102    0.0000 C   0  0
   26.0120    0.0150    0.0000 O   0  0
   23.7566    1.3071    0.0000 C   0  0  2  0  0  0
   22.2558    1.3040    0.0000 C   0  0
   21.5072    0.0031    0.0000 C   0  0
   22.2595   -1.2946    0.0000 O   0  0
   20.0090    0.0000    0.0000 N   0  0
   19.1273   -1.2135    0.0000 C   0  0
   17.7016   -0.7500    0.0000 C   0  0  2  0  0  0
   17.7016    0.7500    0.0000 C   0  0  2  0  0  0
   19.1273    1.2135    0.0000 C   0  0
   16.4025    1.5000    0.0000 C   0  0
   15.1035    0.7500    0.0000 C   0  0
   15.1035   -0.7500    0.0000 C   0  0
   16.4025   -1.5000    0.0000 C   0  0
   24.5051    2.6079    0.0000 C   0  0
   26.0059    2.6111    0.0000 C   0  0
   26.7560    3.9101    0.0000 C   0  0
   28.2560    3.9102    0.0000 C   0  0
   29.0060    2.6112    0.0000 C   0  0
   28.2561    1.3121    0.0000 C   0  0
   26.7561    1.3120    0.0000 C   0  0
   23.7665   -1.2914    0.0000 O   0  5
   31.5060    1.2051    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  1
 36 32  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 34  1  0
 28 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 26 48  1  0
M  CHG  3   1   2  24  -1  48  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18137

> <plate>
PLATE 005

> <well>
P21

> <supplier_cmpd_name>
Mitiglinide calcium

> <ctcr_id>
11100

> <supplier_cmpd_id>
T1530

> <smiles>
[Ca+2].C(=O)([C@H](CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1)[O-].O.C(=O)([C@H](CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1)[O-].O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mitiglinide calcium dihydrate","Mitiglinide calcium hydrate",Glufast,UNII-9651C21W3Z,UNII9651C21W3Z,9651C21W3Z,NCGC00167578-01,NCGC0016757801,207844-01-7,207844017,Kad-1229,Kad1229,Glinsuna,"Glufast
 (TN)",DSSTox_CID_26728,DSSToxCID26728,DSSTox-CID-26728,"DSSTox CID 26728",DSSTox_RID_81858,DSSToxRID81858,DSSTox-RID-81858,"DSSTox RID 81858",DSSTox_GSID_46728,DSSToxGSID46728,DSSTox-GSID-46728,"DSST
ox GSID 46728",CHEMBL1603301,DTXSID504,T1530,"Mitiglinide calcium"}

> <pdid>

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6918235}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    2.5986   -3.0053    0.0000 O   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5925   -6.0085    0.0000 C   0  0
    2.5873   -7.5085    0.0000 C   0  0
    1.2857   -8.2540    0.0000 C   0  0
   -0.0107   -7.4995    0.0000 N   0  0
   -0.0055   -5.9995    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 14  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18138

> <plate>
PLATE 005

> <well>
P22

> <supplier_cmpd_name>
Nicainoprol

> <ctcr_id>
12291

> <supplier_cmpd_id>
T4539

> <smiles>
CC(C)NCC(O)COc1cccc2CCCN(c12)C(=O)c3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{Nicainoprol,76252-06-7,76252067,RU-42924,RU42924,Nicainoprolum,"Nicainoprol (INN)","Nicainoprolum (INN-Latin)","Nicainoprolum (INNLatin)",Nicainoprolhe,"EINECS 278-403-8","EINECS 2784038",SCHEMBL1816
282,CHEMBL2106788,CAS-924,CAS924,BCP30068,EX-A1211,EXA1211,ZB0028,AKOS027378523,CS-6088,CS6088,AK385930,BS-17524,BS17524,HY-100572,HY100572,Q272,T4539}

> <pdid>
PD065681

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{71147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3891   -1.5230    0.0000 S   0  0
  -10.3834   -3.0230    0.0000 O   0  0
   -9.0873   -2.2683    0.0000 O   0  0
  -11.6919   -0.7780    0.0000 C   0  0
  -12.9879   -1.5333    0.0000 C   0  0
  -14.2900   -0.7886    0.0000 C   0  0
  -15.5859   -1.5439    0.0000 Cl  0  0
  -14.2961    0.7114    0.0000 C   0  0
  -13.0001    1.4667    0.0000 C   0  0
  -13.0063    2.9667    0.0000 Cl  0  0
  -11.6980    0.7220    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18139

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
BI 01383298

> <ctcr_id>
12292

> <supplier_cmpd_id>
T5324

> <smiles>
Fc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1

> <pd_targets>
{SLC13A5}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC13 family of sodium-dependent sulphate/carboxylate transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC13 family of sodium-dependent sulphate/carboxylate transporters"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium-coupled sulphate","di- and tri-carboxylate t
ransporters"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BI 01383298",2227549-00-8,2227549008,BI01383298,"1-((3,5-Dichlorophenyl)sulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide","1((3,5Dichlorophenyl)sulfonyl)N(4fluorobenzyl)piperidine4carboxamide",S
CHEMBL20258706,GTPL11242,BCP32582,EX-A3452,EXA3452,BS-16543,BS16543,HY-124738,HY124738,CS-0087520,CS0087520,BI-01383298,"BI01383298; BI-01383298","BI01383298; BI01383298",1-(3,1(3,5-Dichl,5Dichl,T5324
}

> <pdid>
PD076119

> <targets>
{SLC13A5,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{134604213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 O   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 C   0  0
  1  2  1  0
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  7  1  0
  5 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 17  1  0
  2 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31  1  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18140

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
Astilbin

> <ctcr_id>
12293

> <supplier_cmpd_id>
T2794

> <smiles>
O1[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1C

> <pd_targets>
{P4HB}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Astilbin,29838-67-3,29838673,Isoastilbin,"Taxifolin 3-O-rhamnoside","Taxifolin 3Orhamnoside",Neoisoastilbin,CHEBI:38200,Dihydroquercitrin,54081-48-0,54081480,CHEMBL486017,MEGxp0_000363,MEGxp0000363,M
EGxp0-000363,"MEGxp0 000363",ACon1_000616,ACon1000616,ACon1-000616,"ACon1 000616",dihydroquercetin-3-O-alpha-LRhap,dihydroquercetin3OalphaLRhap,DTXSID501019948,AMY22307,HY-N0509,HYN0509,s3932,ZINC3115
6118,AKOS0,T2794}

> <pdid>
PD087244

> <targets>
{Keap1-Nrf2,NF-¦ÊB,TNF-¦Á}

> <classes>
{Apoptosis,NF-¦ÊB}

> <pubchem_cids>
{119258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
   10.2003   -3.3752    0.0000 Cl  0  5
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 C   0  0
    7.7003   -3.3752    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18141

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
Ropivacaine

> <ctcr_id>
2795

> <supplier_cmpd_id>
T0386L

> <smiles>
[Cl-].CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.[H+]

> <pd_targets>
{SCN5A,LMNA,KCNK3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Nervous system development",Mitotic,"Potassium Channels","Axon guidance","M Phase","Tandem pore domain potassium channels","L1CAM interactions"
,"Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Interaction between L1 and Ankyrins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear En
velope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Ropivacaine hydrochloride",98717-15-8,98717158,"98717 15 8",AKOS015918210,"(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide hydrochloride","(2S)N(2,6dimethylphenyl)1propylpiperidine2car
boxamide hydrochloride","(2S) N (2,6 dimethylphenyl) 1 propyl piperidine 2 carboxamide hydrochloride","ROPIVACAINE HCl",132112-35-7,132112357,"132112 35 7",Naropin,"Ropivacaine monohydrochloride",UNII
-35504LBE2T,UNII35504LBE2T,"UNII 35504LBE2T",Ropivacai,T0386L,T0386,SAM001246524,Ropivacaine,CPD000469137}

> <pdid>
PD010117

> <targets>
{Potassium Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{46856340,175804,53262295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18142

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
Glucosamine

> <ctcr_id>
6285

> <supplier_cmpd_id>
T0429

> <smiles>
OCC(O)C(O)C(O)C(O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Mannose, D-","Mannose, D","2,3,4,5,6-pentahydroxyhexanal","2,3,4,5,6pentahydroxyhexanal",Aldohexose,L-(-)-Glucose,L()Glucose,"Galactose, L- (8CI)","Galactose, L (8CI)",50-99-7,50997,1990-29-0,199029
0,2595-97-3,2595973,CHEBI:33917,"Dextrose (polymer)",NSC406891,15572-79-9,15572799,93780-23-5,93780235,"D-(+) Glucose","D(+) Glucose",D-(-)-GULOSE,D()GULOSE,Sirup,"Glucose liquid",Sugar,gra,T0429,S212
3,Glucosamine,Dextrose}

> <pdid>
PD144372

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{24749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4948    0.7442    0.0000 Cl  0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 Cl  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18143

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
PF-01247324

> <ctcr_id>
12294

> <supplier_cmpd_id>
T4490

> <smiles>
CNC(=O)c1ccc(c(N)n1)-c1cc(Cl)cc(Cl)c1Cl

> <pd_targets>
{SCN10A,KCNH2,SCN2A,SCN9A,SCN1A,SCN5A,SCN3A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Muscle contraction","Nervous system development","Cardiac conduction","Axon guidance","Phase 3 - rapid repolarisation","L1CAM interactions","Interaction between L1 and Ankyri
ns"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F0124732,875051-72-2,875051722,PF-01247324,PF01247324,"6-amino-N-methyl-5-(2,3,5-trichlorophenyl)pyridine-2-carboxamide","6aminoNmethyl5(2,3,5trichlorophenyl)pyridine2carboxamide","6-amino-N-methyl-5
-(2,3,5-trichlorophenyl)picolinamide","6aminoNmethyl5(2,3,5trichlorophenyl)picolinamide","2-Pyridinecarboxamide, 6-amino-N-methyl-5-(2,3,5-trichlorophenyl)-","2Pyridinecarboxamide, 6aminoNmethyl5(2,3,
5trichlorophenyl)",CHEMBL3589894,GTPL8521,SCH,T4490}

> <pdid>
PD050121

> <targets>
{Na(V1.8) channel,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11659955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1931   -1.5078    0.0000 O   0  0
   -5.1901   -3.0078    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0257    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 14 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18144

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
Flavokawain A

> <ctcr_id>
12295

> <supplier_cmpd_id>
T3S0737

> <smiles>
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O

> <pd_targets>
{ABCG2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCG subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MCULE-8624027603,MCULE8624027603,"6'-hydroxy-2',4,4'-trimethoxychalcone","6'hydroxy2',4,4'trimethoxychalcone",FT-0612542,FT0612542,FT-0700037,FT0700037,T3S0737,"Flavokawain A"}

> <pdid>
PD087436

> <targets>
{p38}

> <classes>
{MAPK,NF-¦ÊB}

> <pubchem_cids>
{235736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.0533   -0.4702    0.0000 O   0  0
    7.3249   -3.0538    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  3 21  1  6
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18145

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
CNV-1014802

> <ctcr_id>
12296

> <supplier_cmpd_id>
T2342

> <smiles>
C1C[C@H](N[C@H]1c1ccc(cc1)OCc1ccccc1F)C(=O)N

> <pd_targets>
{SCN7A,SCN3A,SCN5A,SCN1A,SCN2A,SCN4A,SCN10A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{NV101480,Raxatrigine,934240-30-9,934240309,Vixotrigine,CNV-1014802,CNV1014802,GSK1014802,GSK-1014802,BIIB074,UNII-QQS4J85K6Y,UNIIQQS4J85K6Y,"CNV 1014802","GSK 1014802",QQS4J85K6Y,BIIB-074,"Raxatrigin
e (GSK1014802)",GSK1014802(CNV1014802),(2S,5R)-5-(4-((2-fluorobenzyl)oxy)phen,5R)5(4((2fluorobenzyl)oxy)phen,T2342}

> <pdid>
PD016525

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{16046068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 57  0  0  0  0            999 V2000
    6.1241   -2.1092    0.0000 C   0  0
    5.4145   -3.4308    0.0000 O   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9938   -6.0740    0.0000 O   0  0
    5.4939   -6.0278    0.0000 C   0  0
    6.2863   -7.3014    0.0000 C   0  0
    7.7855   -7.2522    0.0000 C   0  0
    8.4924   -5.9292    0.0000 C   0  0
    7.7001   -4.6555    0.0000 C   0  0
    6.2009   -4.7048    0.0000 O   0  0
    8.4047   -3.3303    0.0000 C   0  0
    7.6106   -2.0578    0.0000 O   0  0
    9.9916   -5.8799    0.0000 O   0  0
    8.5778   -8.5258    0.0000 O   0  0
    5.5794   -8.6244    0.0000 O   0  0
    0.9889   -6.1624    0.0000 O   0  0
   -0.5105   -6.2044    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -4.3434    4.5120    0.0000 O   0  0
   -4.8462    3.0988    0.0000 C   0  0
   -3.3363    7.3388    0.0000 O   0  0
   -4.8124    7.0675    0.0000 C   0  0
   -5.7873    8.2076    0.0000 C   0  0
   -7.2620    7.9335    0.0000 C   0  0
   -7.7620    6.5192    0.0000 C   0  0
   -6.7872    5.3791    0.0000 C   0  0
   -5.3125    5.6533    0.0000 O   0  0
   -7.2845    3.9631    0.0000 C   0  0
   -6.3082    2.8244    0.0000 O   0  0
   -9.2367    6.2451    0.0000 O   0  0
   -8.2368    9.0736    0.0000 O   0  0
   -5.2874    9.6218    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
 11 20  1  0
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 23  1  0
 27 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
 42 49  1  0
 41 50  1  0
 33 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18146

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
Eleutheroside E

> <ctcr_id>
13045

> <supplier_cmpd_id>
T3662

> <smiles>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YRINGARESINOL-DI-O-GLUCOSID,YRINGARESINOLDIOGLUCOSID,"Eleutheroside E",Liriodendrin,"Eleutheroside D",39432-56-9,39432569,Syringaresinol-di-O-glucoside,SyringaresinoldiOglucoside,"Syringaresinol digl
ucoside",79484-75-6,79484756,"Acanthoside D; Syringaresinol 4,4'-O-bis-beta-D-glucoside","Acanthoside D; Syringaresinol 4,4'ObisbetaDglucoside","Acanthoside D;Liriodendrin",HMS334}

> <pdid>
PD011964

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{226371}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18147

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
Butyl 4-aminobenzoate

> <ctcr_id>
1060

> <supplier_cmpd_id>
T0916

> <smiles>
CCCCOC(=O)c1ccc(N)cc1

> <pd_targets>
{AMPC,CYP3A4,FTL,TSHR,CYP2C19,RORC,CYP2C9,CYP1A2,LMNA,TRPA1,TRPV4,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACN
B3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Other nuclear protein","Ion channel",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Vo
ltage-gated ion channel","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Transient receptor 
potential channel","Voltage-gated calcium channel","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 famil
y 1A","Cytochrome P450 3A4","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","CYP3 family","Glycoprotein hormone receptors","CYP2 family: 
drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Cell Cycle","Transport of small molecules","Metabolism of lipids","Membrane Trafficking","Infectious disease","Biolo
gical oxidations","RNA Polymerase II Transcription",Mitotic,"Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Leishmania infect
ion","Phase I - Functionalization of compounds","Generic Transcription Pathway","M Phase","Stimuli-sensing channels","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Leishmani
a parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","TRP channels","Biosynthesis of maresins","Anti-in
flammatory response favouring Leishmania parasite infection",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","ADORA2B mediated a
nti-inflammatory cytokines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Ref
ormation"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{butamben,"Butyl 4-aminobenzoate","Butyl 4aminobenzoate",94-25-7,94257,Butesin,Butylcaine,"Butyl aminobenzoate",Butesine,Butoform,Planoform,Scuroform,Scuroforme,"Butyl keloform","Benzoic acid, 4-amino
-, butyl ester","Benzoic acid, 4amino, butyl ester","BUTYL P-AMINOBENZOATE","BUTYL PAMINOBENZOATE",4-(Butoxycarbonyl)aniline,4(Butoxycarbonyl)aniline,"N-Butyl p","NButyl p",T0916,1500767,Prestw-761,BU
TAMBEN,Butamben}

> <pdid>
PD001588

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{2482}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  3
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
    2.2393   -0.8534    0.0000 C   0  0
    4.7271   -1.1702    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  2 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18148

> <plate>
PLATE 006

> <well>
A12

> <supplier_cmpd_name>
Stachydrine Hydrochloride

> <ctcr_id>
12298

> <supplier_cmpd_id>
T3251

> <smiles>
C[N+]1(CCC[C@H]1C(=O)O)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Stachydrine hydrochloride",4136-37-2,4136372,UNII-19Z024IC5E,UNII19Z024IC5E,"Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-","Pyrrolidinium, 2carboxy1,1dimethyl, chloride, (S)",19Z024IC5E,"(
S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride","(S)2Carboxy1,1dimethylpyrrolidin1ium chloride","(S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride","(S)2Carboxy1,1dimethylpyrrolidinium chloride",T3
251,"Stachydrine Hydrochloride"}

> <pdid>
PD039753

> <targets>
{NF-¦ÊB,NF-ºB}

> <classes>
{NF-¦ÊB,NF-ºB}

> <pubchem_cids>
{44150282}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.5205    6.1100    0.0000 O   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 C   0  0
   -2.9392    8.7507    0.0000 C   0  0
   -4.4335    8.7059    0.0000 C   0  0
   -5.2214    9.9823    0.0000 C   0  0
   -4.5099   11.3028    0.0000 C   0  0
   -5.2978   12.5792    0.0000 Cl  0  0
   -3.0106   11.3469    0.0000 C   0  0
   -2.2227   10.0705    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18149

> <plate>
PLATE 006

> <well>
A13

> <supplier_cmpd_name>
A-803467

> <ctcr_id>
3533

> <supplier_cmpd_id>
T2024

> <smiles>
COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1

> <pd_targets>
{SCN10A,CNR1,HTR2A,ADORA2A,SCN5A,HTR1A,SCN3A,SCN2A,ADORA3,SCN9A,OPRM1}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Peptide receptor (family 
A GPCR)","Lipid-like ligand receptor (family A GPCR)","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cannabinoid receptor","Serotonin recepto
r","Adenosine receptor","Dopamine receptor","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Voltage-gated sodium channels","Cannabinoid receptors","5-Hydroxytryptamine receptors","Adenosine receptors","Dopa
mine receptors","Opioid receptors"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Nervous system development","Signaling by GPCR","Infectious disease","Axon guidance","GPCR downstream signalling","GPCR ligand binding","Leishma
nia infection","L1CAM interactions","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Interaction between L1 and Ankyrins","Amine ligand
-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Opioid Signalling","Serotonin receptors","ADORA2B mediated anti-infla
mmatory cytokines production","Adenosine P1 receptors","G-protein activation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{80346,A-803467,A803467,944261-79-4,944261794,"A 803467","5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide","5(4chlorophenyl)N(3,5dimethoxyphenyl)furan2carboxamide","5-(4-CHLOROPHENYL)-N-
(3,5-DIMETHOXYPHENYL)-2-FURANCARBOXAMIDE","5(4CHLOROPHENYL)N(3,5DIMETHOXYPHENYL)2FURANCARBOXAMIDE",UNII-339LBH1395,UNII339LBH1395,C19H16ClNO4,CHEMBL250699,MFCD10574689,339LBH1395,944261-74-9,944261749
,c,T2024,S2785}

> <pdid>
PD010573

> <targets>
{"Sodium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{16038374}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0  2  0  0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0  1  0  0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 16  1  0
 28 29  2  0
 29 12  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18150

> <plate>
PLATE 006

> <well>
A14

> <supplier_cmpd_name>
Mangiferin

> <ctcr_id>
3868

> <supplier_cmpd_id>
T3012

> <smiles>
OC[C@H]1OC([C@H](O)[C@H](O)[C@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O

> <pd_targets>
{NANH,AKR1B1,CASP1,ALPI,HPGD,HSD17B10,KDM4E,L3MBTL1,APEX1,ALDH1A1,CASP7,IMPA1,ALD,ALPG}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Oxidoreductase,Protease,Phosphatase,Eraser,Reader,"Cysteine protease","Lysine demethylase","Methyl-lysine/arginine binding protein","Cysteine protease CD clan"
,"Jumonji domain-containing","MBT domain","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Peptidases and proteinases","Eicosanoid turnover","Chromatin modifying enzymes","Inositol phosphate turnover","CD: Cysteine (C) Peptidases","Prostaglandin synthases
","1.14.11.- Histone demethylases","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Programmed Cell Death","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of amino acids and deri
vatives","Base Excision Repair","Biological oxidations",Apoptosis,"Inositol phosphate metabolism","Post-translational protein modification","Metabolism of steroids","Generic Transcription Pathway","Ph
ospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compou
nds","Intrinsic Pathway for Apoptosis","Synthesis of IP2",IP,"and Ins in the cytosol","Post-translational modification: synthesis of GPI-anchored proteins","Metabolism of steroid hormones","Transcript
ional Regulation by TP53","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Apop
totic factor-mediated response","Pregnenolone biosynthesis","TP53 Regulates Transcription of Cell Death Genes","Synthesis of PA","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","PCN
A-Dependent Long Patch Base Excision Repair","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Methylati
on","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1505134,SCHEMBL17131806,CCG-214063,CCG214063,BRD-A82440780-001-01-0,BRDA82440780001010,T3012,1505134,Mangiferin,MANGIFERIN}

> <pdid>
PD000607

> <targets>
{}

> <classes>
{"MAO inhibitor",immunostimulant}

> <pubchem_cids>
{16667719}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.3990   -7.8767    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 N   0  0
   -2.6079  -12.0005    0.0000 C   0  0
   -1.3071  -12.7491    0.0000 C   0  0
   -0.0093  -11.9969    0.0000 O   0  0
   -1.3040  -14.2499    0.0000 N   0  0
   -0.0032  -14.9985    0.0000 C   0  0
    0.0020  -16.4985    0.0000 C   0  0
   -1.2944  -17.2531    0.0000 C   0  0
    1.3037  -17.2441    0.0000 C   0  0
    2.6001  -16.4896    0.0000 C   0  0
    2.5950  -14.9896    0.0000 C   0  0
    1.2933  -14.2441    0.0000 C   0  0
    1.2882  -12.7441    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18151

> <plate>
PLATE 006

> <well>
A15

> <supplier_cmpd_name>
Ranolazine dihydrochloride

> <ctcr_id>
1814

> <supplier_cmpd_id>
T0207

> <smiles>
Cl.COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2

> <pd_targets>
{BLM,NPSR1,PMP22,LMNA,SCN5A,KCNH2,SCN4A,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4B,SCN7A,SCN8A,SCN9A,KCNJ12,KCNJ14,KCNJ2,KCNJ4,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,
ADRA1A,ADRA1B,ADRA1D,ADRB1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel",Kinase,"Peptide receptor (family A GPCR)","Vo
ltage-gated sodium channel","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","AGC protein kinase group","Voltage-gated potassium
 channel","Monoamine receptor","Neuropeptide receptor","AGC protein kinase PKC family","Adrenergic receptor","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Neuropeptide S receptor","Voltage-gated sodium channels","Potassium channels",Adrenoceptors,"Voltage-gated potassi
um channels"}

> <pathway_reactome>
{"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Muscle contraction","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Cardiac conduction","Homolog
y Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Axon guidance","Phase 3 - rapid repolarisation","HDR through Homologous Recombinat
ion (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","L1CAM interactions","HDR through Homologous Recombination (HRR)","Anti-inflammat
ory response favouring Leishmania parasite infection","Mitotic Anaphase","Interaction between L1 and Ankyrins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokine
s production","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{SMR000326795,MLS000859934,MLS001401403,SCHEMBL612077,CHEMBL537649,CCG-100990,CCG100990,NC00240,T0207,SAM001246534,"Ranolazine dihydrochloride",CPD000326795}

> <pdid>
PD010150

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581790}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.9002   -5.2509    0.0000 C   0  0
   -5.2003   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 20 19  1  1
 20 11  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18152

> <plate>
PLATE 006

> <well>
A16

> <supplier_cmpd_name>
Bengenin

> <ctcr_id>
1582

> <supplier_cmpd_id>
T0122

> <smiles>
COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O

> <pd_targets>
{IL6,TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-10 signali
ng","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{IL1B,TNF}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Spectrum_001129,Spectrum001129,Spectrum-001129,"Spectrum 001129",SpecPlus_000565,SpecPlus000565,SpecPlus-000565,"SpecPlus 000565",Spectrum2_000600,Spectrum2000600,Spectrum2-000600,"Spectrum2 000600",
Spectrum3_000623,Spectrum3000623,Spectrum3-000623,"Spectrum3 000623",Spectrum4_001880,Spectrum4001880,Spectrum4-001880,"Spectrum4 001880",Spectrum5_000480,Spectrum5000480,Spectrum5-000480,"Spectrum5 0
00480",BSPBio_002186,BSPBio002186,BSPBio-002186,"BSPBio 002186",KBioGR_002383,KBioGR002383,KBioGR-002383,"KBioGR 002383",KBioSS_001609,KBioSS001609,KBioSS-001609,"KBioSS 001609",DivK1c_006661,DivK1c00
6661,DivK1c-006661,"DivK1c 006661",SPECTRUM1500819,SPBio_000480,SPBio000480,SPBio-000480,"SPBio 000480",SCHEMBL17131822,CHEBI:95241,KBio1_001605,KBio1001605,KBio1-001605,"KBio1 001605",KBio2_001609,KB
io2001609,KBio2-001609,"KBio2 001609",KBio2_0,KBio20,KBio2-0,"KBio2 0",T0122,1500819,Bengenin,BERGENIN}

> <pdid>
PD001569

> <targets>
{Apoptosis,Autophagy,Bacterial,Fungal,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{6708706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
   10.2003   -3.3752    0.0000 Cl  0  5
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 C   0  0
    7.7003   -3.3752    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18153

> <plate>
PLATE 006

> <well>
A17

> <supplier_cmpd_name>
Ropivacaine hydrochloride

> <ctcr_id>
2795

> <supplier_cmpd_id>
T0386

> <smiles>
[Cl-].CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.[H+]

> <pd_targets>
{SCN5A,LMNA,KCNK3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Nervous system development",Mitotic,"Potassium Channels","Axon guidance","M Phase","Tandem pore domain potassium channels","L1CAM interactions"
,"Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Interaction between L1 and Ankyrins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear En
velope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Ropivacaine hydrochloride",98717-15-8,98717158,"98717 15 8",AKOS015918210,"(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide hydrochloride","(2S)N(2,6dimethylphenyl)1propylpiperidine2car
boxamide hydrochloride","(2S) N (2,6 dimethylphenyl) 1 propyl piperidine 2 carboxamide hydrochloride","ROPIVACAINE HCl",132112-35-7,132112357,"132112 35 7",Naropin,"Ropivacaine monohydrochloride",UNII
-35504LBE2T,UNII35504LBE2T,"UNII 35504LBE2T",Ropivacai,T0386L,T0386,SAM001246524,Ropivacaine,CPD000469137}

> <pdid>
PD010117

> <targets>
{Potassium Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{46856340,175804,53262295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847    6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  5  9  1  1
  9 10  1  0
 10 11  1  0
  7 12  1  6
  4 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 17 22  1  6
 16 23  1  1
 15 24  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18154

> <plate>
PLATE 006

> <well>
A18

> <supplier_cmpd_name>
Aucubin

> <ctcr_id>
12299

> <supplier_cmpd_id>
T3416

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aucubin,479-98-1,479981,rhinanthin,Aucuboside,Rhimantin,UNII-2G52GS8UML,UNII2G52GS8UML,2G52GS8UML,CHEBI:69796,MFCD00136026,"EINECS 207-540-8","EINECS 2075408","NSC 407293","Aucubin, analytical standa
rd",MLS002473252,SCHEMBL381032,CHEMBL514882,MEGxp0_001729,MEGxp0001729,MEGxp0-001729,"MEGxp0 001729",ACon1_002452,ACon1002452,ACon1-002452,"ACon1 002452",DTXSID60963965,H,T3416}

> <pdid>
PD052451

> <targets>
{IL-1¦Â,NF-¦ÊB,Bacterial}

> <classes>
{Immunology/Inflammation,NF-¦ªb,Anti-infection}

> <pubchem_cids>
{91458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    1.3123   -3.7277    0.0000 C   0  0
    0.0114   -2.9810    0.0000 N   0  0
    0.0075   -1.4810    0.0000 C   0  0
   -1.2934   -0.7343    0.0000 C   0  0
   -2.5905   -1.4876    0.0000 C   0  0
   -3.8915   -0.7410    0.0000 C   0  0
   -5.1886   -1.4943    0.0000 C   0  0
   -5.1848   -2.9943    0.0000 C   0  0
   -3.8838   -3.7409    0.0000 C   0  0
   -2.5867   -2.9876    0.0000 C   0  0
   -1.2858   -3.7343    0.0000 C   0  0
   -1.2789   -5.2352    0.0000 C   0  0
    0.0238   -5.9804    0.0000 C   0  0
    1.3215   -5.2280    0.0000 C   0  0
    2.6220   -5.9755    0.0000 C   0  0
    2.6249   -7.4755    0.0000 C   0  0
    1.3273   -8.2280    0.0000 C   0  0
    0.0268   -7.4805    0.0000 C   0  0
    3.9245   -8.2260    0.0000 O   0  0
    3.9253   -9.7260    0.0000 C   0  0
   -6.4811   -3.7506    0.0000 O   0  0
   -6.4751   -5.2515    0.0000 C   0  0
   -5.1747   -5.9990    0.0000 C   0  0
   -5.1718   -7.4990    0.0000 C   0  0
   -6.4693   -8.2515    0.0000 C   0  0
   -7.7698   -7.5041    0.0000 C   0  0
   -7.7727   -6.0041    0.0000 C   0  0
   -9.0697   -8.2543    0.0000 C   0  0
  -10.3698   -7.5046    0.0000 C   0  0
  -11.6701   -8.2525    0.0000 C   0  0
  -11.6724   -9.7525    0.0000 C   0  0
  -12.9725  -10.5005    0.0000 C   0  0
  -14.2704   -9.7486    0.0000 C   0  0
  -14.2681   -8.2486    0.0000 C   0  0
  -12.9680   -7.5005    0.0000 C   0  0
  -12.9657   -6.0005    0.0000 C   0  0
  -11.6655   -5.2525    0.0000 C   0  0
  -10.3676   -6.0045    0.0000 N   0  0
   -9.0674   -5.2565    0.0000 C   0  0
  -15.5729  -10.4943    0.0000 O   0  0
  -16.8697   -9.7405    0.0000 C   0  0
  -12.9717  -12.0014    0.0000 O   0  0
  -11.6728  -12.7515    0.0000 C   0  0
   -3.8770   -5.2466    0.0000 O   0  0
   -6.4887   -0.7445    0.0000 O   0  0
   -6.4904    0.7555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 29  1  0
 38 39  1  0
 33 40  1  0
 40 41  1  0
 32 42  1  0
 42 43  1  0
 23 44  1  0
  7 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18155

> <plate>
PLATE 006

> <well>
A19

> <supplier_cmpd_name>
Neferine

> <ctcr_id>
12300

> <supplier_cmpd_id>
T5S1097

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neferine,2292-16-2,2292162,Neferin,12'-O-Methylliensinine,12'OMethylliensinine,CHEMBL1986816,NSC708929,NSC-708929,NCI60_038489,NCI60038489,NCI60-038489,"NCI60 038489",T5S1097}

> <pdid>
PD040072

> <targets>
{Autophagy,NF-¦ÊB}

> <classes>
{Autophagy,NF-¦ÊB}

> <pubchem_cids>
{398793}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
  2 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18156

> <plate>
PLATE 006

> <well>
A20

> <supplier_cmpd_name>
Pinocembrin

> <ctcr_id>
11401

> <supplier_cmpd_id>
T2992

> <smiles>
C1[C@H](Oc2cc(cc(c2C1=O)O)O)c1ccccc1

> <pd_targets>
{CYP1A1,CYP1B1,CYP1A2,CYP19A1,HPD}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 family 19A","Cytochrome P450 1A
1","Cytochrome P450 1B1","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Pinocembrin,480-39-7,480397,(+)-Pinocembrin,(+)Pinocembrin,(2S)-pinocembrin,(2S)pinocembrin,"4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro5,7dihydr
oxy2phenyl, (2S)","(S)-5,7-dihydroxy-2-phenylchroman-4-one","(S)5,7dihydroxy2phenylchroman4one",UNII-8T7C8CH791,UNII8T7C8CH791,"(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one","(2s)5,7dihydr
oxy2phenyl2,3dihydro4hchromen4one",(S),T2992}

> <pdid>
PD056515

> <targets>
{NF-¦ÊB,Autophagy,Bacterial,Reactive Oxygen Species}

> <classes>
{NF-¦ªb,Anti-infection,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{68071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 77 84  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -1.3081    5.2609    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8610    0.0000 C   0  0  2  0  0  0
   -8.0944    3.7366    0.0000 C   0  0
   -6.1103    5.9879    0.0000 C   0  0
   -4.6386    5.6940    0.0000 C   0  0
   -3.6474    6.8210    0.0000 C   0  0
   -2.1757    6.5270    0.0000 C   0  0
   -1.1850    7.6534    0.0000 C   0  0
   -1.8553    5.5797    0.0000 C   0  0
   -8.5724    5.1592    0.0000 O   0  0
   -9.0504    6.5819    0.0000 C   0  0  1  0  0  0
  -10.5201    6.8822    0.0000 C   0  0  1  0  0  0
  -10.9949    8.3051    0.0000 C   0  0  2  0  0  0
  -10.0001    9.4277    0.0000 C   0  0  1  0  0  0
   -8.5305    9.1275    0.0000 C   0  0  2  0  0  0
   -8.0556    7.7047    0.0000 O   0  0
   -7.5374   10.2529    0.0000 C   0  0
   -8.0146   11.6758    0.0000 O   0  0
   -7.0215   12.8012    0.0000 C   0  0  1  0  0  0
   -7.4964   14.2241    0.0000 C   0  0  1  0  0  0
   -6.5016   15.3467    0.0000 C   0  0  2  0  0  0
   -5.0319   15.0466    0.0000 C   0  0  1  0  0  0
   -4.5570   13.6237    0.0000 C   0  0  2  0  0  0
   -5.5518   12.5011    0.0000 O   0  0
   -3.0859   13.3265    0.0000 C   0  0
   -2.0928   14.4506    0.0000 O   0  0
   -4.0371   16.1693    0.0000 O   0  0
   -6.9765   16.7696    0.0000 O   0  0
   -8.9660   14.5243    0.0000 O   0  0
  -10.4750   10.8506    0.0000 O   0  0
  -12.4646    8.6053    0.0000 O   0  0
  -11.5149    5.7596    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 59  1  1
 59 60  1  0
 61 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 65 67  1  1
 67 68  1  0
 64 69  1  6
 63 70  1  1
 62 71  1  6
 56 72  1  6
 55 73  1  1
 54 74  1  6
 35 75  1  1
 34 76  1  6
 27 77  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18157

> <plate>
PLATE 006

> <well>
A21

> <supplier_cmpd_name>
Ginsenoside Rb1

> <ctcr_id>
11891

> <supplier_cmpd_id>
T2822

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H
]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside rb1","Gynosaponin C",41753-43-9,41753439,ginsenoside-Rb1,ginsenosideRb1,"Sanchinoside E1","Panax saponin E","Arasaponin E1","Pseudoginsenoside D","Gypenoside III","Panaxsaponin E",UNII-7
413S0WMH6,UNII7413S0WMH6,"(20S)-ginsenoside Rb1","(20S)ginsenoside Rb1",CHEMBL501515,"GRb 1",CHEBI:6,T2822,"Ginsenoside Rb1"}

> <pdid>
PD012060

> <targets>
{Autophagy,IRAK,Mitophagy,(Na,K)-ATPase,NF-¦ÊB,HSV,Na+/K+ ATPase,NF-ºB}

> <classes>
{Autophagy,Immunology/Inflammation,Membrane Transporter/Ion Channel,NF-¦ÊB,Anti-infection,NF-ºB}

> <pubchem_cids>
{9898279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 O   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 11  1  0
 13 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18158

> <plate>
PLATE 006

> <well>
A22

> <supplier_cmpd_name>
yangonin

> <ctcr_id>
12301

> <supplier_cmpd_id>
T3S0738

> <smiles>
COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC

> <pd_targets>
{CASP7,TP53,ALDH1A1,SMN1,MAPT,HPGD,HSD17B10,CASP1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Protease,Oxidoreductase,Reader,"Cysteine protease","Methyl-lysine/arginine binding protein","Cysteine protease CD clan",
"Tudor domain","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Eicosanoid turnover","CD: Cysteine (C) Peptidases","Prostaglandin synthases","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death","Cell Cycle",Metabolism,"Metabolism of RNA","Neuronal System","Gene expression (Transcription)",Apoptosis,"Cell Cycle Checkpoints","Biological oxidations","Metabolism of non-c
oding RNA","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Intrinsic Pathway for Apoptosis","G1/S DNA Dama
ge Checkpoints","Phase I - Functionalization of compounds","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)
","Branched-chain amino acid catabolism","Generic Transcription Pathway","Apoptotic factor-mediated response","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Activation of NMDA recepto
rs and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Cytochrome c-mediated apoptotic response","p53-Dependent G1 DNA Damage Response","Post NMDA recepto
r activation events","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activ
ation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Demethoxyyangonin;5,6-Dehydrokavain","Demethoxyyangonin;5,6Dehydrokavain",Yan;nin,4-methoxy-6-(2-(4-methoxyphenyl)ethenyl)pyran-2-one,4methoxy6(2(4methoxyphenyl)ethenyl)pyran2one,NCI60_001788,NCI600
01788,NCI60-001788,"NCI60 001788",FT-0675885,FT0675885,6-(4-methoxystyryl)-4-methoxy-2h-pyran-2-one,6(4methoxystyryl)4methoxy2hpyran2one,T3S0738,yangonin}

> <pdid>
PD018279

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{10375}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5944   -6.0070    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18159

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
BG45

> <ctcr_id>
11581

> <supplier_cmpd_id>
T2294

> <smiles>
N(C(=O)c1nccnc1)c1ccccc1N

> <pd_targets>
{HDAC3,HDAC1,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss o
f MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BG45,926259-99-6,926259996,N-(2-aminophenyl)pyrazine-2-carboxamide,N(2aminophenyl)pyrazine2carboxamide,BG-45,N-(2-Aminophenyl)-2-pyrazinecarboxamide,N(2Aminophenyl)2pyrazinecarboxamide,UNII-12P6IK4ZU
X,UNII12P6IK4ZUX,12P6IK4ZUX,CHEMBL4283263,"BG45, HDAC3 Inhibitor",SCHEMBL18064956,AOB4907,SYN5062,CHEBI:125522,BCP15990,BDBM50470567,MFCD09046162,s7,T2294}

> <pdid>
PD012417

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{16773791}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 52  0  0  1  0            999 V2000
   -3.2929   -7.2170    0.0000 C   0  0
   -2.0030   -6.4513    0.0000 O   0  0
   -2.0200   -4.9500    0.0000 C   0  0
   -3.3000   -4.2300    0.0000 C   0  0
   -3.3000   -2.7600    0.0000 C   0  0
   -2.0200   -2.0200    0.0000 C   0  0
   -2.0200   -0.4500    0.0000 C   0  0
   -3.9500   -0.4700    0.0000 C   0  0  2  0  0  0
   -5.0000   -1.5400    0.0000 N   0  0
   -4.6118   -2.9889    0.0000 C   0  0
   -6.5100   -1.1200    0.0000 C   0  0
   -6.9200    0.2800    0.0000 C   0  0
   -5.8400    1.3800    0.0000 C   0  0
   -6.2600    2.8500    0.0000 C   0  0
   -5.2100    3.9300    0.0000 C   0  0
   -5.6275    5.3711    0.0000 O   0  0
   -7.0838    5.7305    0.0000 C   0  0
   -3.7000    3.5300    0.0000 C   0  0
   -2.6357    4.5878    0.0000 O   0  0
   -3.0181    6.0382    0.0000 C   0  0
   -3.3000    2.0800    0.0000 C   0  0
   -0.4000    1.1200    0.0000 O   0  0
    2.2900    1.7300    0.0000 C   0  0
    3.2900    0.5100    0.0000 C   0  0
    4.8600    0.7600    0.0000 C   0  0
    5.7900   -0.4200    0.0000 C   0  0  2  0  0  0
    5.5800   -2.1500    0.0000 C   0  0
    4.2600   -2.8700    0.0000 C   0  0
    3.0600   -2.1300    0.0000 C   0  0
    1.7700   -2.8300    0.0000 C   0  0
    1.7300   -4.2600    0.0000 C   0  0
    0.4800   -4.9800    0.0000 O   0  0
   -0.7800   -4.2300    0.0000 C   0  0
   -0.7800   -2.7600    0.0000 C   0  0
    2.9600   -5.0100    0.0000 C   0  0
    4.2400   -4.3200    0.0000 C   0  0
    7.3300   -0.1600    0.0000 N   0  0
    8.2718   -1.3275    0.0000 C   0  0
    7.8900    1.2400    0.0000 C   0  0
    6.8600    2.4600    0.0000 C   0  0
    5.4200    2.1700    0.0000 C   0  0
    4.4600    3.3900    0.0000 C   0  0
    2.9200    3.1100    0.0000 C   0  0
    1.9893    4.2884    0.0000 O   0  0
    2.5428    5.6825    0.0000 C   0  0
   -4.3700    0.9800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33  3  1  0
 33 34  2  0
 34  6  1  0
 31 35  1  0
 35 36  2  0
 36 28  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 25  2  0
 41 42  1  0
 42 43  2  0
 43 23  1  0
 43 44  1  0
 44 45  1  0
 21 46  2  0
 46  8  1  0
 46 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18160

> <plate>
PLATE 006

> <well>
B4

> <supplier_cmpd_name>
Tetrandrine

> <ctcr_id>
4926

> <supplier_cmpd_id>
T2996

> <smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34

> <pd_targets>
{RORC,CACNA1S,KMT2A,MEN1,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CACNA1C,CACNA1D,ADRA1A,ADRA1B,ADRA1D,TP53,REP,ABCB1,SLC6A3,LEF,TGR}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Nuclear receptor","Voltage-gated ion channel",Reader,"Family A G protein-coupled receptor",Transfer
ase,"Primary active transporter","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel",Bromodomain,"Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone re
ceptor subfamily 1 group F","Monoamine receptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Adrenergic receptor","Electrochemical transporter","
SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","1F. Retinoic
 acid-related orphans","Voltage-gated calcium channels","Viral protein targets","ABCB subfamily","Coronavirus (CoV) proteins","SLC superfamily of solute carriers","SLC6 neurotransmitter transporter fa
mily","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Cell Cycle",Disease,Metabolism,"RNA Polymerase II Transcription","Nervous system development","Cell Cycle Checkpoints","Infectious disease",
"Abacavir transport and metabolism","Generic Transcription Pathway","Axon guidance","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Abacavir transmembrane transport","Transcriptional regulation b
y RUNX3","NCAM signaling for neurite out-growth","p53-Dependent G1/S DNA damage checkpoint","SARS-CoV-2 Infection","RUNX3 Regulates Immune Response and Cell Migration","NCAM1 interactions","p53-Depend
ent G1 DNA Damage Response","SARS-CoV-2 Genome Replication and Transcription","Stabilization of p53","Replication of the SARS-CoV-2 genome","Autodegradation of the E3 ubiquitin ligase COP1","Disorders
 of transmembrane transporters","SLC transporter disorders","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Uptake and actions of bacterial toxins","Uptake and function of anthrax t
oxins"}

> <broad_targets>
{SLC6A3}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{tetrandrine,518-34-3,518343,D-Tetrandrine,DTetrandrine,(+)-Tetrandrine,(+)Tetrandrine,Fanchinine,Tetrandrin,"Sinomenine A",hanjisong,"(S,S)-Tetrandrine","(S,S)Tetrandrine",DL-Tetrandine,DLTetrandine,
"(S,S)-(+)-Tetrandrine","(S,S)(+)Tetrandrine","NSC 77037","Hanfangchin A",NSC-77037,NSC77037,(+-)-Tetrandine,(+)Tetrandine,d-Tetrandr,dTetrandr,CHEBI:49,UNII-29EX23D5,UNII29EX23D5,T2996,1504185,Tetran
drine,TETRANDRINE}

> <pdid>
PD001239

> <targets>
{}

> <classes>
{antihypertensive,antineoplastic,analgesic,lymphotoxin}

> <pubchem_cids>
{73078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    6.3090   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7616   -9.1692    0.0000 C   0  0
   -2.6947   -6.3191    0.0000 C   0  0
   -3.6951   -7.4368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  9 16  2  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18161

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
Pracinostat

> <ctcr_id>
7417

> <supplier_cmpd_id>
T1890

> <smiles>
CCCCc1nc2cc(\C=C\C(=O)NO)ccc2n1CCN(CC)CC

> <pd_targets>
{HDAC2,HDAC5,HDAC11,HDAC3,HDAC10,HDAC6,HDAC4,HDAC8,HDAC1,HDAC9,HDAC7}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IV","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST 
Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+
PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability
 to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC1,HDAC10,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Pracinostat,929016-96-6,929016966,SB939,"SB 939","Pracinostat (SB939)",SB-939,UNII-GPO2JN4UON,UNIIGPO2JN4UON,GPO2JN4UON,CHEMBL1851943,"Pracinostat (INN)",pracinostatum,"SB939,Pracinostat",Pracinostat
(SB939),"SB939 (Pracinostat)",cc-70,cc70,MLS006011217,SCHEMBL833,S1515}

> <pdid>
PD010994

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{49855250}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 B   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18162

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
2-APB

> <ctcr_id>
5447

> <supplier_cmpd_id>
T4693

> <smiles>
NCCOB(c1ccccc1)c2ccccc2

> <pd_targets>
{ALOX15,TRPV3,TRPM8,THRB,RORC,ALOX12,LEF,CYP3A4,TRPV2,TRPM2,TRPC5,KDM4E,MAPK1,CYP1A2,TDP1,ALDH1A1,HPGD,ATP2A1,TRPM3,KMT2A,MEN1,FFP,TRPC3,TSHR,TRPC2,TRPV1,TRPC4,TRPV6,TRPC7,TRPM6,TRPM7,TRPC6,TRPC1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein","Membrane receptor",Oxidoreductase,"Voltage-gated ion channel","Nuclear receptor",Protease,"Cytoc
hrome P450",Eraser,Kinase,Hydrolase,"Primary active transporter",Reader,Transferase,"Family A G protein-coupled receptor","Transient receptor potential channel","Nuclear hormone receptor subfamily 1",
"Cysteine protease","Metallo protease","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Cytochrome P450 family 1","P-type ATPase",Bromodomain,"Peptide receptor (family A GPCR)","Nucle
ar hormone receptor subfamily 1 group A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Jumonji domain-containing",
"CMGC protein kinase group","Cytochrome P450 family 1A","Calcium ATPase","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Nuclear hormone
 receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,Transporters,"Eicosanoid turnover","Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","P-
type ATPases","G protein-coupled receptors",Lipoxygenases,"Transient Receptor Potential channels","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans","CYP3 family","1.14.11.- Histone d
emethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Prostaglandin synthases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","Glycoprotein hormone receptors",Atypical,"Mitogen-ac
tivated protein kinases (MAP kinases)","Alpha kinase family","ERK subfamily","ChaK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of proteins","Gene expression (Transcription)",Disease,"Developmental Biology","Immune System","DNA Repair",Hemostasis,"Metabolism of lipids","Io
n channel transport","Post-translational protein modification","RNA Polymerase II Transcription","Infectious disease","Nervous system development","Innate Immune System","Biological oxidations","DNA D
ouble-Strand Break Repair","Platelet homeostasis","Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels",SUMOylation,"Generic Transcription Pathway","Uptake and actions
 of bacterial toxins","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Platelet calcium homeostasis","Leishmania infection",
"Biosynthesis of DPA-derived SPMs","TRP channels","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived
 SPMs","Netrin-1 signaling","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Reduction of cytosolic Ca++ levels","Leishmania parasite growth an
d survival","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Role of second messengers in netrin-
1 signaling","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-
derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A
2","ADORA2B mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TRPC1,TRPC3,TRPC4,TRPC5,TRPC6,TRPC7,TRPM2,TRPM3,TRPM6,TRPV1,TRPV6}

> <broad_moa>
{1,4,"5-trisphosphate inhibitor"}

> <synonyms>
{"2-Aminoethyl diphenylborinate","2Aminoethyl diphenylborinate",524-95-8,524958,2-APB,2APB,(2-Aminoethoxy)diphenylborane,(2Aminoethoxy)diphenylborane,2-Aminoethoxydiphenylborane,2Aminoethoxydiphenylbo
rane,2-Aminoethoxydiphenylborate,2Aminoethoxydiphenylborate,"2-aminoethoxydiphenyl borate","2aminoethoxydiphenyl borate",2-((Diphenylboryl)oxy)ethanamine,2((Diphenylboryl)oxy)ethanamine,2-diphenylbora
nyloxyethanamine,2diphenylboranyloxyethanamine,T4693,1505120,AMINOETHOXYDIPHENYLBORANE}

> <pdid>
PD000617

> <targets>
{}

> <classes>
{"Ca release inhibitor","angiogensin II inhibitor"}

> <pubchem_cids>
{1598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.1933   -1.5062    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18163

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
AR-42

> <ctcr_id>
5408

> <supplier_cmpd_id>
T6392

> <smiles>
CC(C)C(C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{R4,HDAC-42,HDAC42,CHEMBL191091,"HDAC-42; OSU-HDAC42","HDAC42; OSUHDAC42",N-hydroxy-4-((3-methyl-2-phenylbutanoyl)amino)benzamide,Nhydroxy4((3methyl2phenylbutanoyl)amino)benzamide,N-Hydroxy-4-(3-methy
l-2-phenyl-butyrylamino)-benzamide,NHydroxy4(3methyl2phenylbutyrylamino)benzamide,SCHEMBL675409,HMS3655B16,BDBM50475233,NSC-D-731438,NSCD731438,AKOS032947295,NSC-731438,NSC731438,AK-88132,AK88132,FT-0
689751,FT0689751,T6392,S2244,AR-42,"AR-42 (HDAC-42)"}

> <pdid>
PD038804

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{6918801}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18164

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
Praziquantel

> <ctcr_id>
6337

> <supplier_cmpd_id>
T1435

> <smiles>
O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4

> <pd_targets>
{BLM,TP53,ABCB11,LMNA,ALDH1A1,MAPK1,CHRM1,CYP3A4,NPSR1,TSHR,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Other nuclear protein","Membrane receptor","Auxiliary transport protein","Primary active transporter",Oxidoreductase,Kinase,"Family A G protein-coupled rece
ptor","Cytochrome P450","Calcium channel auxiliary subunit beta family","ATP-binding cassette","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (
family A GPCR)","ABCB subfamily","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","CMGC protein kinase MAPK family","Acetylcholine 
receptor","Cytochrome P450 3A4","Neuropeptide receptor","CMGC protein kinase ERK1","Cytochrome P450 family 2","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome
 P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families","Acetylcholine receptors (muscarinic)","CYP3 family","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Glycoprotein hormone receptors","CYP2 family
: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"Immune System","Signal Transduction",Disease,"DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Metabolism of lipids",Mitotic,"Biological oxidations","In
nate Immune System","Signaling by GPCR","Infectious disease","Homology Directed Repair","G1/S DNA Damage Checkpoints","Metabolism of steroids","M Phase","Phase I - Functionalization of compounds","Tol
l-like Receptor Cascades","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","HDR through Homologous Recombination (HRR) or Single Strand Annealin
g (SSA)","p53-Dependent G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsi
n-like receptors)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Synthesis of bile a
cids and bile salts","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasi
te infection","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","MAP kinase 
activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand e
xchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactiv
ated","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{RESTW26,cid_4891,cid4891,cid-4891,"cid 4891",Lopac0_000909,Lopac0000909,Lopac0-000909,"Lopac0 000909",Oprea1_163497,Oprea1163497,Oprea1-163497,"Oprea1 163497",praziquantel,55268-74-1,55268741,Biltric
ide,Droncit,Pyquiton,Cesol,"Embay 8440",Azinox,MLS000038419,"Praziquantel (Biltricide)",MFCD00058531,SMR000037139,"Cutter Tape Tabs",Praziquantelum,Distocide,Prazinon,DSSTox_CI,DSSToxCI,DSSTox-CI,"DSS
Tox CI",T1435,SAM002264632,1500494,Prestw-260,Praziquantel,CPD000037139,PRAZIQUANTEL}

> <pdid>
PD001793

> <targets>
{}

> <classes>
{anthelmintic}

> <pubchem_cids>
{4891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18165

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
Pimelic diphenylamide 106

> <ctcr_id>
11477

> <supplier_cmpd_id>
T3193

> <smiles>
Cc1ccc(cc1)NC(=O)CCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC2,HDAC10,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Di
sorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+
PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5m
C-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Pimelic Diphenylamide 106","TC-H 106","TCH 106",937039-45-7,937039457,N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide,N'(2aminophenyl)N(4methylphenyl)heptanediamide,N1-(2-aminophenyl)-N7-(4-meth
ylphenyl)-heptanediamide,N1(2aminophenyl)N7(4methylphenyl)heptanediamide,"RGFA-8;TC-H 106;Histone Deacetylase Inhibitor VII","RGFA8;TCH 106;Histone Deacetylase Inhibitor VII",RGFA-8,RGFA8,SCHEMBL1065,
T3193,"Pimelic diphenylamide 106"}

> <pdid>
PD012256

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16070100}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.7515   -3.3153    0.0000 N   0  3
   -1.7566   -1.8153    0.0000 O   0  5
   -3.0483   -4.0693    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5937   -3.0031    0.0000 O   0  0
   -3.8990   -0.7562    0.0000 O   0  0
   -5.1972   -1.5093    0.0000 C   0  0
   -6.4990   -0.7624    0.0000 C   0  0
   -7.7965   -1.5150    0.0000 C   0  0
   -6.5026    0.7376    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  9 28  1  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18166

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
Nisoldipine

> <ctcr_id>
4622

> <supplier_cmpd_id>
T0163

> <smiles>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OCC(C)C)C

> <pd_targets>
{CACNA1D,ABCB11,RORC,FFP,KCNH2,NR1I2,LMNA,CACNA1C,SCN1A,SCN2A,SCN3A,ADORA3,ADORA2A,ABCB1,CYP1A2,ABCC4,CACNA1F,CACNA1S,CACNA2D1,CACNB2}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Transcription factor",Enzyme,"Other nuclear protein","Membrane receptor","Auxiliary transport protein","Voltage-gated ion channel","Primary active transporter","Nuclear rec
eptor",Transferase,"Family A G protein-coupled receptor","Cytochrome P450","Calcium channel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family","Voltage-gated calcium
 channel","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Potassium channels","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","ABCB s
ubfamily","Nuclear hormone receptor subfamily 1 group F","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group I","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 fa
mily 1A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","Adenosine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Ion channels",Transporters,Receptors,Enzymes,"Voltage-gated ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Volta
ge-gated calcium channels","ABCB subfamily","1F. Retinoic acid-related orphans","Potassium channels","1I. Vitamin D receptor-like receptors","Adenosine receptors","CYP1 family","ABCC subfamily","Volta
ge-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Gene expression (Transcription)","Muscle contraction","Metabolism of proteins","Cell Cycle","Signal Transduction",Disease,Hemostasis,"Nervous system development","
Metabolism of lipids","RNA Polymerase II Transcription","Cardiac conduction","Post-translational protein modification",Mitotic,"Signaling by GPCR","Infectious disease","Abacavir transport and metaboli
sm","Biological oxidations","Platelet activation","signaling and aggregation","Axon guidance","Metabolism of steroids","Generic Transcription Pathway","Phase 3 - rapid repolarisation",SUMOylation,"M P
hase","GPCR ligand binding","Leishmania infection","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Response to elevated platelet cytosolic Ca2+","NCAM signaling for neur
ite out-growth","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like recep
tors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Platelet degranulation","NCAM1 interactions","Synthesis of bile acids and bile salts","RUNX3 Regulates 
Immune Response and Cell Migration","SUMOylation of intracellular receptors","Mitotic Anaphase","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infec
tion",Xenobiotics,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines produ
ction","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{nisoldipine,63675-72-9,63675729,Sular,Nisocor,Zadipina,"Bay k 5552",Nisoldipinum,Baymycard,Syscor,"Nisoldipinum (INN-Latin)","Nisoldipinum (INNLatin)","Nisoldipino (INN-Spanish)","Nisoldipino (INNSpa
nish)",Bay-k-5552,Bayk5552,"BAY-k 5552","BAYk 5552",CHEBI:76917,MFCD00478055,CHEMBL441428,Nisoldipin,Nisoldipino,NCGC00164633-0,NCGC001646330,T0163,1505390,Prestw-666,Nisoldipine,NISOLDIPINE}

> <pdid>
PD000517

> <targets>
{}

> <classes>
{"vasodilator (coronary)"}

> <pubchem_cids>
{4499}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18167

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
PCI-34051

> <ctcr_id>
909

> <supplier_cmpd_id>
T6325

> <smiles>
COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1

> <pd_targets>
{HDAC7,HDAC10,HDAC1,HDAC6,HDAC8,HDAC2,HDAC3,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental Biology","RNA Polymerase II Trans
cription",Mitotic,"Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive 
developmental disorders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of 
function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{CI3405,PCI-34051,PCI34051,950762-95-5,950762955,"PCI 34051",N-hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide,Nhydroxy1(4methoxybenzyl)1Hindole6carboxamide,UNII-PUI52VXV61,UNIIPUI52VXV61,N-hydrox
y-1-((4-methoxyphenyl)methyl)indole-6-carboxamide,Nhydroxy1((4methoxyphenyl)methyl)indole6carboxamide,PUI52VXV61,CHEMBL2170177,N-Hydroxy-1-((4-methoxyphenyl)methyl)-1H-indole-6,NHydroxy1((4methoxyphen
yl)methyl)1Hindole6,T6325,S2012}

> <pdid>
PD003631

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24753719}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    9.0983   -0.7689    0.0000 C   0  0
    7.7972   -1.5154    0.0000 O   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5937   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18168

> <plate>
PLATE 006

> <well>
B12

> <supplier_cmpd_name>
Nimodipine

> <ctcr_id>
6470

> <supplier_cmpd_id>
T0343

> <smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C

> <pd_targets>
{MAPT,CACNA1D,LMNA,NFO,BLM,CYP2C19,NR1H4,CYP2J2,ADORA1,ADORA2A,NPSR1,CYP1A2,PMP22,CNR1,ABCB11,FTL,CYP2C9,CACNA1C,NR3C2,CYP3A4,CYP2D6,TRPA1,NR1I2,CACNA1A,CACNA1B,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I
,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,ADORA3,CFTR,AHR,NFKB1,THPO,TSHR,KMT2A,MEN1,CHRM1,LEF}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Membrane receptor","Unclassified protein",Transporter,"Auxiliary transport protein","Epigenetic regulato
r","Voltage-gated ion channel",Protease,Hydrolase,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Other ion channel","Calcium channel auxiliary
 subunit beta family",Reader,"Voltage-gated calcium channel","Cysteine protease","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","Transient receptor potential channel","Chloride channel",Br
omodomain,"Metallo protease","Cysteine protease CA clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (
family A GPCR)","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cytochrome P450 fa
mily 2D","Nuclear hormone receptor subfamily 1 group I","Cystic fibrosis transmembrane conductance regulator","Glycohormone receptor","Monoamine receptor","Metallo protease MAE clan","Cysteine proteas
e C1A family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group H member 4","Adenosine receptor","Neuropeptide receptor","Cytochrome P450 1A1","Cannabinoid receptor","Cytochrome P450 
2C9","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group I member 2","Acetylcholine receptor","Metallo prote
ase M34 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Other protein targets","Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette tr
ansporter family","Other ion channels","Aryl hydrocarbon receptor","Voltage-gated calcium channels","CYP2 family: drug metabolising subset","1H. Liver X receptor-like receptors","Adenosine receptors",
"Neuropeptide S receptor","CYP1 family","Cannabinoid receptors","ABCB subfamily","Steroid hormone receptors","CYP3 family","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptor
s","Chloride channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","3C. 3-Ketosteroid receptors",CFTR}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","DNA Repair",Metabolism,"Signal Transduction",Disease,"Vesicle-mediated transport","Metabolism of proteins","Transport of small molecules",Autop
hagy,"Immune System",Hemostasis,"Transmission across Chemical Synapses","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Signaling 
by GPCR","Infectious disease","Membrane Trafficking","Post-translational protein modification","Ion channel transport",Macroautophagy,"Cytokine Signaling in Immune system","Platelet activation","signa
ling and aggregation","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","M Phase","Homology Directed Repair","Phase I - Functionalization of compounds","Metabolism of s
teroids","GPCR ligand binding","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","trans-Golgi Network Vesicle Budding",SUMOylation,"B
iosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","Selective autophagy","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Uptake and actions of ba
cterial toxins","Activation of NMDA receptors and postsynaptic events","NCAM signaling for neurite out-growth","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (i) 
signalling events","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","TRP channels",Aggrephagy,"Interleukin-1 family signaling","Upta
ke and function of anthrax toxins","Post NMDA receptor activation events","NCAM1 interactions","Mitotic Anaphase","HDR through Homologous Recombination (HRR)",Xenobiotics,"Synthesis of bile acids and 
bile salts","Fatty acids","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Biosynthesis of maresi
ns","Endogenous sterols","Interleukin-1 signaling","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exch
ange","CYP2E1 reactions","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N
-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musca
rinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,NR3C2}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{nimodipine,66085-59-4,66085594,Nimotop,Periplum,Nimodipino,"BAY e 9736",Nimodipinum,Admon,"Nimodipinum (INN-Latin)","Nimodipinum (INNLatin)","Nimodipino (INN-Spanish)","Nimodipino (INNSpanish)","Bay-
E 9736","BayE 9736",Bay-e-9736,Baye9736,Nimodipine-d7,Nimodipined7,CHEBI:7575,"Nimodipine (Nimotop)",C21H26N2O7,MLS000863294,Nymalize,MFCD0,T0343,1503600,Prestw-918,Nimodipine,NIMODIPINE}

> <pdid>
PD000982

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{4497}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18169

> <plate>
PLATE 006

> <well>
B13

> <supplier_cmpd_name>
Valproic Acid

> <ctcr_id>
5832

> <supplier_cmpd_id>
T7064

> <smiles>
CCCC(CCC)C(O)=O

> <pd_targets>
{AKR1B1,AKR1A1,HDAC2,HDAC1,AKR1B7,TSHR,NPSR1,CHRM1,CYP3A4,NFKB1,ALDH5A1,ACADSB,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Histone deacetylase","Peptide receptor (fami
ly A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","HDAC class I","Glycohormone receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 f
amily 3A","HDAC class IIa","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","GABA turnover","3.5.1.- Histone deacetylases (HDACs)","Glycoprotein hormone 
receptors","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Signal Transduction","Immune System","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Disorder
s of Developmental Biology","Infectious disease","Signaling by GPCR","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Diseases
 of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of steroids","Phase II - Conjugation of compounds
","Generic Transcription Pathway","Disorders of Nervous System Development","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Inter
leukins","Neurotransmitter release cycle","Branched-chain amino acid catabolism","Signaling by NOTCH1 in Cancer","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroid hormones","Glu
tathione conjugation","Transcriptional Regulation by TP53","Pervasive developmental disorders","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-der
ived SPMs","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Citric acid cycle (TCA cycle)","Pregnenolone bio
synthesis","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesi
s of maresins","Interleukin-1 signaling","Degradation of GABA","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding abilit
y to 5mC-DNA","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{ABAT,ACADSB,ALDH5A1,HDAC1,HDAC2,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"benzodiazepine receptor agonist","HDAC inhibitor"}

> <synonyms>
{"VALPROIC ACID","2-Propylpentanoic acid","2Propylpentanoic acid",99-66-1,99661,"2-Propylvaleric acid","2Propylvaleric acid","Dipropylacetic acid",Depakine,Depakene,Valproate,Ergenyl,"Di-n-propylaceti
c acid","Dinpropylacetic acid",Mylproin,"Pentanoic acid, 2-propyl-","Pentanoic acid, 2propyl","4-Heptanecarboxylic acid","4Heptanecarboxylic acid","n-Dipropylacetic ac","nDipropylacetic ac",T7064,SAM0
02564230,Prestw-1482,"Valproic Acid",CPD000499581,"Valproic acid"}

> <pdid>
PD003158

> <targets>
{Autophagy,HDAC,HIV,Mitophagy,Notch}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3121}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3033    3.5223    0.0000 O   0  0
    1.2946    3.5265    0.0000 O   0  0
    2.2267   -0.8531    0.0000 C   0  0
    2.8373    0.5169    0.0000 O   0  0
    3.1082   -2.0667    0.0000 O   0  0
    0.1183   -2.3928    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  6
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18170

> <plate>
PLATE 006

> <well>
B14

> <supplier_cmpd_name>
(±)-trans-ACPD

> <ctcr_id>
12302

> <supplier_cmpd_id>
T3484

> <smiles>
[C@@]1(C[C@H](CC1)C(=O)O)(C(=O)O)N

> <pd_targets>
{FFP,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transferase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{GRM2,GRM3,GRM6,GRM7,GRM8}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{¡À)TRANSACP,trans-ACPD,transACPD,"(1R,3S)-1-Aminocyclopentane-1,3-dicarboxylic acid","(1R,3S)1Aminocyclopentane1,3dicarboxylic acid",67684-64-4,67684644,CHEMBL36988,"trans-(+/-)-ACPD monohydrate","tr
ans(+/)ACPD monohydrate",(+/-)-trans-ACPD,(+/)transACPD,"(1R,3S)-ACPD","(1R,3S)ACPD","( inverted exclamation markA)-trans-ACPD","( inverted exclamation markA)transACPD","1-Amino-1,3-cyclopentanedicarb
oxylic acid","1Amino1,3cyclopentanedicarboxylic acid",t-A,tA,T3484,(±)-trans-ACPD}

> <pdid>
PD015448

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{73537}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7928    6.0048    0.0000 C   0  0
   -9.0915    5.2526    0.0000 N   0  0
  -10.3927    6.0003    0.0000 C   0  0
  -10.3953    7.5003    0.0000 O   0  0
  -11.6914    5.2481    0.0000 C   0  0
  -12.9927    5.9959    0.0000 C   0  0
  -14.2914    5.2436    0.0000 C   0  0
  -15.5931    5.9891    0.0000 C   0  0
  -16.8895    5.2346    0.0000 C   0  0
  -16.8844    3.7346    0.0000 C   0  0
  -15.5828    2.9891    0.0000 N   0  0
  -14.2863    3.7436    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18171

> <plate>
PLATE 006

> <well>
B15

> <supplier_cmpd_name>
Tucidinostat

> <ctcr_id>
12303

> <supplier_cmpd_id>
T4481

> <smiles>
Fc3ccc(NC(=O)c1ccc(cc1)CNC(=O)/C=C/c2cccnc2)c(N)c3

> <pd_targets>
{KCNH2,HDAC1,HDAC6,HDAC2,HDAC10,HDAC11,HDAC3,HDAC4,HDAC5,HDAC7,HDAC8,HDAC9,NCOR1,NCOR2,NAMPT}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Voltage-gated ion channel",Eraser,"Potassium channels","Histone deacetylase","Voltage-gated potassium channel","HDAC class I","HDAC class IIb",Enzyme,"HDAC class
 IV"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Chromatin modifying enzymes","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Gene expression (Transcription)","Cardiac conduction","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth f
actor receptors and second messengers","Phase 3 - rapid repolarisation","Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive development
al disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","RUNX2 regu
lates bone development","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation",
"Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Cell Cycle",Metabolism,Mitotic,"Metabolism of vitamins and cofactors","M Phase","Metabolism 
of water-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Nicotinate metabolism","Mitotic Anaphase","Nicotinamide salvaging","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{tucidinostat,Epidaza,1616493-44-7,1616493447,HBI-8000,HBI8000,CS-055,CS055,UNII-87CIC980Y0,UNII87CIC980Y0,87CIC980Y0,743438-44-0,743438440,"Epidaza in China","Epidaza (TN)","CS 055","Tucidinostat (US
AN)","Chidamide (WHO-DD)","Chidamide (WHODD)","Tucidinostat (JAN/USAN/INN)",CHEMBL3621988,SCHEMBL13815849,C,T4481,Tucidinostat}

> <pdid>
PD021168

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC10}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{12136798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18172

> <plate>
PLATE 006

> <well>
B16

> <supplier_cmpd_name>
5,5-Dimethyloxazolidine-2,4-dione

> <ctcr_id>
5345

> <supplier_cmpd_id>
T1234

> <smiles>
CC1(C)OC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"oxazolidine antiepileptic"}

> <synonyms>
{dimethadione,"5,5-Dimethyloxazolidine-2,4-dione","5,5Dimethyloxazolidine2,4dione",695-53-4,695534,"5,5-Dimethyl-2,4-oxazolidinedione","5,5Dimethyl2,4oxazolidinedione",Dimethadion,Propazone,Dimethylox
azolidinedione,Eupractone,"2,4-Oxazolidinedione, 5,5-dimethyl-","2,4Oxazolidinedione, 5,5dimethyl","5,5-Dimethyl-1,3-oxazolidine-2,4-dione","5,5Dimethyl1,3oxazolidine2,4dione","BAX 1400Z",T1234,150025
3,Prestw-829,DIMETHADIONE,Dimethadione}

> <pdid>
PD002367

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{3081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -1.3132   -8.2519    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18173

> <plate>
PLATE 006

> <well>
B17

> <supplier_cmpd_name>
Droxinostat

> <ctcr_id>
5475

> <supplier_cmpd_id>
T6481

> <smiles>
Cc1cc(Cl)ccc1OCCCC(=O)NO

> <pd_targets>
{HDAC3,ALD,HDAC6,ALOX15,TP53,KDM4E,HDAC8,DCLRE1C,TGR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Eraser,Oxidoreductase,Protease,"Histone deacetylase","Lysine demethylase","Metallo protease","HDAC class I","HDAC class IIb","Jumonji domain-conta
ining","Metallo protease MAE clan","Metallo protease M1 family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","3.5.1.- Histone deacetylases (HDACs)",Lipoxygenases,"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","DNA Repair","Disorders of Developmental Biology","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints",M
itotic,"DNA Double-Strand Break Repair","Disorders of Nervous System Development","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoin
ts","M Phase","Nonhomologous End-Joining (NHEJ)","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint"
,"Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase
","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Separation of 
Sister Chromatids","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Droxinostat,99873-43-5,99873435,4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide,4(4Chloro2methylphenoxy)Nhydroxybutanamide,"NS 41080",MLS000109046,SMR000104993,XCH,NS41080,NS-41080,CBMicro_030914,CB
Micro030914,CBMicro-030914,"CBMicro 030914",CBChromo1_000102,CBChromo1000102,CBChromo1-000102,"CBChromo1 000102",cc-490,cc490,MLS006011918,cid_568416,cid568416,cid-568416,"cid 568416",GTPL8464,SCHEMBL
2345192,CHEMBL1526649,BDBM53719,CHEBI:94,T6481,S1422}

> <pdid>
PD010999

> <targets>
{HDAC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{568416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.8961   -6.6203    0.0000 Cl  0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18174

> <plate>
PLATE 006

> <well>
B18

> <supplier_cmpd_name>
Felodipine

> <ctcr_id>
5436

> <supplier_cmpd_id>
T0145

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C

> <pd_targets>
{SCN1A,SCN2A,SCN3A,AURKB,LMNA,NPSR1,NS1,BLM,GMNN,NR1H4,CFTR,NFO,NR1I2,PMP22,KDM4E,MAPT,ABCB1,ADORA3,ABCB11,CYP2C9,MTOR,CACNA1C,CACNA1D,CACNA1F,CACNA1S,NR3C2,CACNA2D1,CACNB2,CACNA1H,CACNA2D2,CALM1,PDE1
B,PDE1A,TNNC2,TNNC1,HSD17B10,CYP2C19,ALDH1A1,LEF,CYP1A2,HIF1A,CYP3A4,HPGD}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Auxiliary transport protei
n","Voltage-gated ion channel",Protease,Kinase,"Family A G protein-coupled receptor","Nuclear receptor","Other ion channel",Hydrolase,Eraser,"Primary active transporter","Cytochrome P450","Calcium cha
nnel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family",Phosphodiesterase,Oxidoreductase,"Voltage-gated sodium channel","Cysteine protease","Protein Kinase","Peptide
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Chloride channel","Lysine demethylase","ATP-binding cassette","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","V
oltage-gated calcium channel","Nuclear hormone receptor subfamily 3","Phosphodiesterase 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease CA clan","Other p
rotein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor subfamily 1
 group I","Jumonji domain-containing","ABCB subfamily","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2C","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 grou
p C","Phosphodiesterase 1B","Phosphodiesterase 1A","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cysteine protease C1A family","Other protein kinase AUR family",
"Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group I member 2","Adenosine receptor","Cytochrome P450 2C9","Atypical protein kin
ase PIKK family","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Catalytic receptors","G protein-coupled receptors","Nuclear hormone receptors","Other ion channels","Chromatin modifying enzymes","ATP-binding cassette 
transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Cyclic nucleotide turnover/signalling","Eicosanoid turnover","Receptor kinases","Neuropeptide S receptor","1H
. Liver X receptor-like receptors","Chloride channels","1I. Vitamin D receptor-like receptors","1.14.11.- Histone demethylases","ABCB subfamily","Adenosine receptors","CYP2 family: drug metabolising s
ubset",Atypical,"Steroid hormone receptors","Voltage-gated calcium channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP1 family","CYP3 family","Prostaglandin synthases","Other protein ki
nases",CFTR,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3C. 3-Ketosteroid receptors","Aurora kinase (Aur) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair",Metabolism,Autophagy,"Metabolism of proteins","Developmental Biology","Neuronal System","Signal Transduction","Gene expression (Transcription)","Muscle contraction",
"Cellular responses to external stimuli",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids",Macroautophagy,"Post-translational protein modification","Nervous system d
evelopment","Transmission across Chemical Synapses","Abacavir transport and metabolism","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Integration of energy metabolism"
,"Intracellular signaling by second messengers","Striated Muscle Contraction","Metabolism of amino acids and derivatives","Cellular responses to stress","M Phase","Leishmania infection","Homology Dire
cted Repair","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Selective autophagy",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter recept
ors and postsynaptic signal transmission","Abacavir transmembrane transport","GPCR ligand binding","Phase I - Functionalization of compounds","Generic Transcription Pathway","Axon guidance","Regulatio
n of insulin secretion","DAG and IP3 signaling","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Biosynthesis of specialized proresolving
 mediators (SPMs)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Bile acid
 and bile salt metabolism",Aggrephagy,"SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arran
ged by substrate type","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth",Adrenaline,"noradrenaline inhibits insulin secretion","CaM pathway","Ethanol oxidation","Uptake and 
function of anthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","SUMOylation of intracellular receptors","Po
st NMDA receptor activation events","Nucleotide-like (purinergic) receptors",Xenobiotics,"Regulation of TP53 Activity","NCAM1 interactions","Calmodulin induced events","Biosynthesis of maresins","Bios
ynthesis of D-series resolvins","Separation of Sister Chromatids","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchan
ge","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Cam-PDE 1 activation","Aromatic amines c
an be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"
,"Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{felodipine,72509-76-3,72509763,Plendil,Flodil,Renedil,Feloday,Munobal,Splendil,dl-Felodipine,dlFelodipine,Perfudal,Prevex,Hydac,Modip,Agon,Felodipina,Felodipinum,"Felodipinum (INN-Latin)","Felodipinu
m (INNLatin)","Felodipina (INN-Spanish)","Felodipina (INNSpanish)",C18H19Cl2NO4,86189-69-7,86189697,"Felodipine (Plendil)","H 1",T0145,Prestw-478,Felodipine}

> <pdid>
PD000685

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3333}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 70  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
   -0.0030  -12.0008    0.0000 O   0  0
    1.2947  -12.7547    0.0000 C   0  0  2  0  0  0
    2.5944  -12.0056    0.0000 O   0  0
    3.8929  -12.7564    0.0000 C   0  0
    3.8919  -14.2564    0.0000 C   0  0  1  0  0  0
    2.5924  -15.0056    0.0000 C   0  0  1  0  0  0
    1.2939  -14.2548    0.0000 C   0  0  1  0  0  0
   -0.0048  -15.0070    0.0000 O   0  0
   -0.0036  -16.5079    0.0000 C   0  0  2  0  0  0
    1.2976  -17.2543    0.0000 O   0  0
    1.3019  -18.7543    0.0000 C   0  0  1  0  0  0
    0.0050  -19.5080    0.0000 C   0  0  2  0  0  0
   -1.2962  -18.7617    0.0000 C   0  0  1  0  0  0
   -1.3005  -17.2617    0.0000 C   0  0  1  0  0  0
   -2.6039  -16.5177    0.0000 O   0  0
   -3.9004  -17.2737    0.0000 C   0  0  2  0  0  0
   -3.8910  -18.7737    0.0000 O   0  0
   -5.1852  -19.5319    0.0000 C   0  0  2  0  0  0
   -6.4890  -18.7902    0.0000 C   0  0  1  0  0  0
   -6.4985  -17.2902    0.0000 C   0  0  2  0  0  0
   -5.2042  -16.5320    0.0000 C   0  0  1  0  0  0
   -5.2138  -15.0320    0.0000 O   0  0
   -7.8023  -16.5484    0.0000 O   0  0
   -7.7833  -19.5484    0.0000 O   0  0
   -5.1757  -21.0319    0.0000 C   0  0
   -2.5931  -19.5153    0.0000 O   0  0
    0.0092  -21.0079    0.0000 O   0  0
    2.6053  -19.4983    0.0000 C   0  0
    3.9011  -18.7428    0.0000 O   0  0
    2.5915  -16.5056    0.0000 O   0  0
    5.1905  -15.0073    0.0000 O   0  0
   -2.5800   -8.9696    0.0000 C   0  0
   -1.2637  -11.2496    0.0000 C   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -1.2990   -2.2508    0.0000 C   0  0
   -0.4333   -2.7514    0.0000 O   0  0
   -2.1652   -2.7506    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 14 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  1
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  1
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  1
 43 46  1  1
 42 47  1  6
 41 48  1  1
 36 49  1  6
 35 50  1  1
 34 51  1  6
 51 52  1  0
 29 53  1  6
 28 54  1  6
 13 55  1  0
 13 56  1  0
  9 57  1  6
  8 58  1  1
  5 59  1  6
 59 60  2  0
 59 61  1  0
  2 62  1  0
  2 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18175

> <plate>
PLATE 006

> <well>
B19

> <supplier_cmpd_name>
Raddeanin A

> <ctcr_id>
12304

> <supplier_cmpd_id>
T3878

> <smiles>
C1C(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC=C3[C@H]12)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O)O)(C)C)C)C
)C(=O)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Raddeanin A",89412-79-3,89412793,"RADDEANIN(ANEMODEANIN) A","Anemodeanin A",Raddeanin-A,RaddeaninA,"NSC 382873",HY-N0819,HYN0819,s9262,AKOS030573663,ZINC238809538,CCG-270563,CCG270563,CS-0009853,CS0
009853,X1216,Q-100879,Q100879,T3878}

> <pdid>
PD065173

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{174742}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8 26  1  0
  6 27  1  0
 27 28  3  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18176

> <plate>
PLATE 006

> <well>
B20

> <supplier_cmpd_name>
Nilvadipine

> <ctcr_id>
4100

> <supplier_cmpd_id>
T1422

> <smiles>
COC(=O)C1=C(NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C)C#N

> <pd_targets>
{NR1I2,CACNA1C,CACNA1D,CACNA1S,ABCB1,CACNA1F,CACNA2D1,CACNB2,CACNA2D3}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Transporter,"Auxiliary transport protein","Nuclear receptor","Voltage-gated ion channel","Primary active transporter","Calcium channel auxiliary subunit alpha2del
ta family","Calcium channel auxiliary subunit beta family","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I",
"ABCB subfamily","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","1I. Vitamin D receptor-like receptors","ABCB subfamily","Volt
age-gated calcium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Developmental Biology","Neuronal System","Post-translational protein modification","Abacavir transport and metabolism","Nervous system development","Transmission 
across Chemical Synapses",SUMOylation,"Abacavir transmembrane transport","Axon guidance","Presynaptic depolarization and calcium channel opening","SUMO E3 ligases SUMOylate target proteins","NCAM sign
aling for neurite out-growth","SUMOylation of intracellular receptors","NCAM1 interactions"}

> <broad_targets>
{CACNA1C,CACNA1D}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{75530-68-6,75530686,Escor,Nivadil,Nivadipine,FR-34235,FR34235,"FK 235","FR 34235","SK&F 102,362","CL 287,389","Nilvadipine (ARC029)",FK-235,FK235,CL-287389,CL287389,C19H19N3O6,SK&F-102362,SK&F102362,
NCGC00167435-01,NCGC0016743501,"CL-287,389","CL287,389","Nilvadipinum (Latin)","Nilvadipino (Spanish)",T1422,Prestw-1154,Nilvadipine}

> <pdid>
PD000500

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4494}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   -5.1640   -7.1308    0.0000 O   0  0
   -3.6957   -7.4374    0.0000 C   0  0
   -2.6947   -6.3191    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -4.7767  -12.5121    0.0000 C   0  0
   -6.2443  -12.1977    0.0000 C   0  0
   -7.2510  -13.3108    0.0000 C   0  0
   -6.7902  -14.7383    0.0000 O   0  0
   -8.7185  -12.9965    0.0000 N   0  0
   -9.7247  -14.1090    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18177

> <plate>
PLATE 006

> <well>
B21

> <supplier_cmpd_name>
Dacinostat

> <ctcr_id>
7452

> <supplier_cmpd_id>
T2454

> <smiles>
OCCN(CCc1c[nH]c2ccccc12)Cc3ccc(\C=C\C(=O)NO)cc3

> <pd_targets>
{HDAC1,HDAC7,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC8,HDAC9,KCNH2,CYP3A4}

> <pathway_gtopdb>
{"Epigenetic regulator","Ion channel",Enzyme,Eraser,"Voltage-gated ion channel","Cytochrome P450","Histone deacetylase","Potassium channels","Cytochrome P450 family 3","HDAC class I","HDAC class IIa",
"Voltage-gated potassium channel","HDAC class IIb","Cytochrome P450 family 3A","HDAC class IV","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels","Chromatin modifying enzymes","Voltage-gated ion channels","Cytochrome P450","3.5.1.- Histone deacetylases (HDACs)","Potassium channels","CYP3 family","Voltage-gated potassium 
channels"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","Cell Cycle",Metabolism,"Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second mess
engers","RNA Polymerase II Transcription","Cardiac conduction",Mitotic,"Metabolism of lipids","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway",
"Phase 3 - rapid repolarisation","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Trans
criptional Regulation by TP53","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Loss of function of MECP2 in Rett syndrome","Constitutive Sign
aling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","RUNX2 regulates bone development","Mitotic Anaphase","Biosynthesis of maresins","Loss of MECP2 binding ability to 5mC-DNA","Regul
ation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Biosynthesis of maresin
-like SPMs","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{SCHEMBL181782,GTPL7497,Dacinostat,404951-53-7,404951537,NVP-LAQ824,NVPLAQ824,LAQ824,LAQ-824,"LAQ824 (Dacinostat)",UNII-V10P524501,UNIIV10P524501,"LAQ824 (NVP-LAQ824,Dacinostat)","LAQ824 (NVPLAQ824,Da
cinostat)",CHEMBL356066,V10P524501,"Dacinostat (INN)","NVP-LAQ 824","NVPLAQ 824",SCHEMBL95240,MLS006010418,MLS0060,T2454,S1095,"LAQ824 (NVP-LAQ824, Dacinostat)"}

> <pdid>
PD011143

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{6445533}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8919   -5.2525    0.0000 C   0  0
    1.2971   -3.7515    0.0000 C   0  0
    0.4310   -3.2517    0.0000 O   0  0
    1.2969   -5.2523    0.0000 O   0  0
   -0.0025   -6.0034    0.0000 C   0  0
   -0.0026   -7.5034    0.0000 C   0  0
   -1.3016   -5.2537    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8984    0.7484    0.0000 C   0  0
    5.1974    1.4985    0.0000 O   0  0
    2.5988    1.4990    0.0000 O   0  0
    2.5982    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 19  1  0
 23 15  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18178

> <plate>
PLATE 006

> <well>
B22

> <supplier_cmpd_name>
Isradipine

> <ctcr_id>
5944

> <supplier_cmpd_id>
T0957

> <smiles>
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC

> <pd_targets>
{CACNA1F,CYP2C19,CYP3A4,CYP2C9,CACNA1C,ALOX15,CYP1A2,KMT2A,MEN1,CACNA1D,LEF,CYP2D6,CYP2C8,ABCB11,CACNA1S,CACNA2D1,CACNB2,CACNA1H,CACNA2D2}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator",Transporter,"Auxiliary transport protein","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,Protease,"Primary active transporter","Calciu
m channel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family","Voltage-gated calcium channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 f
amily 1",Bromodomain,"Metallo protease","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 2
D","ABCB subfamily","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C8"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Voltage-gated ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Voltage-gated calcium channels","CYP2 family: drug 
metabolising subset","CYP3 family",Lipoxygenases,"CYP1 family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Biological oxidations","Metabolism of lipids","Nervous system development","Infectious disease","Integration of energy metabolism","Phase I - Functionaliza
tion of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Uptake and actions of bacterial toxins","Metabolism of steroids","Regulation of insulin secretion","Cyto
chrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","NCAM signaling for neurite out-growth","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Bile ac
id and bile salt metabolism",Adrenaline,"noradrenaline inhibits insulin secretion",Xenobiotics,"Biosynthesis of maresins","NCAM1 interactions","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids an
d bile salts","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synth
esis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CACNA1D,CACNA1F,CACNA2D1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{KBio2_005834,KBio2005834,KBio2-005834,"KBio2 005834",isradipine,75695-93-1,75695931,DynaCirc,Isradipin,Lomir,Isrodipine,Prescal,Esradin,"Dynacirc CR",Clivoten,Dynacrine,"Isradipinum (Latin)","PN 200-
110","PN 200110","Isradipino (Spanish)",Rebriden,(+-)-Isradipine,(+)Isradipine,DynaCire,PN-200-110,PN200110,"DynaCire CR",(+/-)-I,(+/)I,SAM001246584,CPD000466320}

> <pdid>
PD010132

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3784}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18179

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
Dihydroartemisinin

> <ctcr_id>
6751

> <supplier_cmpd_id>
T0607

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <pd_targets>
{LMNA,TP53,ALDH1A1,HTT,CYP3A4,SERCA}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor",Enzyme,"Unclassified protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","M Phase","G1/S DNA Damage 
Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","p53-Dependent G1/S
 DNA damage checkpoint","Ethanol oxidation","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expr
ession and activity","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Autodeg
radation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{Artenimol,Dihydroartemisinin,CHEBI:207229,Cotecxin,CHEMBL25164,Dihydroqinghaosu,beta-Dihydroartemisinin,betaDihydroartemisinin,"Dihydroartemisinin (mixture of |A and |A isomers)",131175-87-6,13117587
6,"dihydroartemisinin group","dihydroartemisinin derivatives",SCHEMBL60968,BDBM,1504143,ARTENIMOL}

> <pdid>
PD001263

> <targets>
{Apoptosis,Autophagy,NF-ºB,Parasite}

> <classes>
{antimalarial,antiinflammatory,Anti-infection,Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{6918483}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 S   0  0
   -2.9539    2.3210    0.0000 S   0  5
    3.7135    0.6447    0.0000 N   0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   8  -1   9   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18180

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
Pyrrolidinedithiocarbamate ammonium

> <ctcr_id>
12305

> <supplier_cmpd_id>
T3147

> <smiles>
C1CCN(C1)C(=S)[S-].[NH4+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{10896,5108-96-3,5108963,"Ammonium pyrrolidine-1-carbodithioate","Ammonium pyrrolidine1carbodithioate","Pyrrolidinedithiocarbamate ammonium","Ammonium pyrrolidinedithiocarbamate",apdc,PDTC,"1-Pyrrolid
inecarbodithioic acid ammonium salt","1Pyrrolidinecarbodithioic acid ammonium salt","Ammonium 1-pyrrolidinecarbodithioate","Ammonium 1pyrrolidinecarbodithioate",1-Pyrrolidinecarbodit,1Pyrrolidinecarbo
dit,T3147}

> <pdid>

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{517348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18181

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
ALA hydrochloride

> <ctcr_id>
4887

> <supplier_cmpd_id>
T1662

> <smiles>
Cl.NCC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALAD}

> <broad_moa>
{"oxidizing agent"}

> <synonyms>
{AKOS026750168,FT-0601317,FT0601317,5-ALA,5ALA,"5-Aminolaevulinic acid hydrochloride","5Aminolaevulinic acid hydrochloride","5-Aminolevulinic acid hydrochloride","5Aminolevulinic acid hydrochloride",5
451-09-2,5451092,"Aminolevulinic acid hydrochloride","5-Amino-4-oxopentanoic acid hydrochloride","5Amino4oxopentanoic acid hydrochloride",Levulan,"Levulan Kerastick",5-Aminolevulinic,5Aminolevulinic,T
1662,18509,1504184,"NSC 18509","ALA hydrochloride","AMINOLEVULINIC ACID HYDROCHLORIDE"}

> <pdid>
PD003147

> <targets>
{}

> <classes>
{antineoplastic,"Photosensitizing Agents"}

> <pubchem_cids>
{71773380,9815326,123608}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
   -1.3065   -3.7452    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 C   0  0  1  0  0  0
   -2.6055   -5.9953    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9953    0.0000 O   0  0
   -5.2037   -2.9954    0.0000 C   0  0
   -5.2036   -5.9954    0.0000 O   0  0
   -2.6055   -7.4953    0.0000 O   0  0
   -0.4405   -5.7452    0.0000 O   0  0
   -0.0053   -2.9973    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    0.4206   -5.7465    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0  2  0  0  0
    3.9019    0.7463    0.0000 C   0  0  1  0  0  0
    2.6050    1.5000    0.0000 C   0  0
    2.6093    3.0000    0.0000 C   0  0  2  0  0  0
    3.9104    3.7463    0.0000 C   0  0
    5.2073    2.9926    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0  2  0  0  0
    6.4999    0.7389    0.0000 C   0  0  2  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  1  0  0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.7926   -1.5148    0.0000 C   0  0  2  0  0  0
    8.0735   -2.9822    0.0000 C   0  0
    9.5637   -3.1528    0.0000 C   0  0
   10.1865   -1.7882    0.0000 C   0  0  1  0  0  0
    9.0937   -0.7685    0.0000 C   0  0  1  0  0  0
    9.0980    0.7315    0.0000 C   0  0  1  0  0  0
    7.8011    1.4852    0.0000 C   0  0
   10.3992    1.4778    0.0000 O   0  0
   11.6560   -1.4954    0.0000 C   0  0  2  0  0  0
   11.1747   -2.9160    0.0000 C   0  0
   12.1404   -0.0749    0.0000 C   0  0
   11.1532    1.0555    0.0000 C   0  0
   11.6377    2.4760    0.0000 C   0  0
   10.6504    3.6065    0.0000 C   0  0
   11.1346    5.0262    0.0000 C   0  0
    9.6693    3.4131    0.0000 C   0  0
   12.6466   -2.6229    0.0000 O   0  0
   14.1185   -2.3297    0.0000 C   0  0  1  0  0  0
   15.1102   -3.4551    0.0000 C   0  0  1  0  0  0
   16.5807   -3.1591    0.0000 C   0  0  2  0  0  0
   17.0596   -1.7376    0.0000 C   0  0  1  0  0  0
   16.0680   -0.6122    0.0000 C   0  0  2  0  0  0
   14.5975   -0.9082    0.0000 O   0  0
   16.5501    0.8091    0.0000 C   0  0
   18.0210    1.1031    0.0000 O   0  0
   18.5301   -1.4416    0.0000 O   0  0
   17.5723   -4.2846    0.0000 O   0  0
   14.6313   -4.8767    0.0000 O   0  0
    6.9768   -2.0932    0.0000 C   0  0
    6.4928   -1.7611    0.0000 C   0  0
    6.5042    2.2389    0.0000 C   0  0
    1.3124    3.7537    0.0000 O   0  0
    2.6361    0.0003    0.0000 C   0  0
    1.3261    2.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  1
  3  9  1  6
  2 10  1  6
  1 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 16 19  1  1
 15 20  1  6
 20 21  1  0
 13 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 37 36  1  6
 37 33  1  0
 37 38  1  0
 38 39  1  0
 30 39  1  1
 38 40  1  1
 36 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 41 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  6
 56 57  1  0
 53 58  1  1
 52 59  1  6
 51 60  1  1
 33 61  1  6
 31 62  1  1
 29 63  1  1
 26 64  1  1
 25 65  1  0
 25 66  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18182

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
Ginsenoside Re

> <ctcr_id>
11892

> <supplier_cmpd_id>
T2872

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H
]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Ginsenoside Re","Ginsenoside B2",52286-59-6,52286596,ginsenoside-Re,ginsenosideRe,"Panaxoside RE",UNII-46F3R0BL3I,UNII46F3R0BL3I,"Chikusetsusaponin IVc",51542-56-4,51542564,"NSC 308877",46F3R0BL3I,C
HEMBL510095,CHEBI:77148,MFCD00133369,NSC-308877,NSC308877,"EINECS 257-814-6","EINECS 2578146",(20S)-ginsenoside,(20S)ginsenoside,T2872}

> <pdid>
PD018664

> <targets>
{Amyloid-¦Â,JNK,NF-¦ÊB,Amyloid-²,Endogenous Metabolite,NF-ºB}

> <classes>
{MAPK,Neuroscience,NF-¦ÊB,MAPK/ERK Pathway,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{441921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  6  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18183

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
Gimeracil

> <ctcr_id>
828

> <supplier_cmpd_id>
T0987

> <smiles>
OC1=CC(=O)C(=CN1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gimeracil,103766-25-2,103766252,"5-Chloro-2,4-dihydroxypyridine","5Chloro2,4dihydroxypyridine",gimestat,"5-chloropyridine-2,4-diol","5chloropyridine2,4diol",5-Chloro-4-hydroxy-2(1H)-pyridone,5Chloro4
hydroxy2(1H)pyridone,5-Chloro-4-hydroxy-2(1H)-pyridinone,5Chloro4hydroxy2(1H)pyridinone,5-Chloro-4-hydroxy-1H-pyridin-2-one,5Chloro4hydroxy1Hpyridin2one,UNII-UA8SE1325T,UNIIUA8SE1325T,5-chloro-2-hydro
xypyridin-4(1H),5chloro2hydroxypyridin4(1H),S2055}

> <pdid>

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{54679224}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.9095    2.9665    0.0000 O   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.2819    4.3363    0.0000 C   0  0
   -6.7736    4.1795    0.0000 C   0  0
   -7.3837    2.8092    0.0000 C   0  0
   -6.5020    1.5956    0.0000 C   0  0
   -5.0114    1.7529    0.0000 C   0  0
   -8.8755    2.6523    0.0000 O   0  0
   -7.6553    5.3930    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
  5 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18184

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
Wedelolactone

> <ctcr_id>
11955

> <supplier_cmpd_id>
T3384

> <smiles>
COc1cc(c2c(c1)oc(=O)c1c2oc2cc(c(cc12)O)O)O

> <pd_targets>
{KMT2A,MEN1,BLM,CBR1,THRB,RECQL,TDP1,RORC,FFP,REST,ALOX5,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,STX1,ALD,APEX1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Unclassified protein",Reader,Oxidoreductase,"Nuclear receptor",Hydrolase,Transferase,"Ligand-gated ion channel",Bromodomain,"Nuclea
r hormone receptor subfamily 1","GABA-A receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A member 2",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","DNA Double-Strand Break Repair","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II
 Transcription","Base Excision Repair","Homology Directed Repair","Fatty acid metabolism",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Arachidonic acid metabolism","SUMO E3 ligases SUMOyl
ate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Rec
ombination (HRR)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","
PCNA-Dependent Long Patch Base Excision Repair","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived 13-series resolvins","Presynaptic phase of homologous DNA pairing and stran
d exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wedelolactone,524-12-9,524129,"7-Methoxy-5,11,12-trihydroxy-coumestan","7Methoxy5,11,12trihydroxycoumestan",UNII-0K6L725GNS,UNII0K6L725GNS,"1,8,9-Trihydroxy-3-methoxycoumestan","1,8,9Trihydroxy3metho
xycoumestan",CHEMBL97453,0K6L725GNS,CHEBI:10037,MFCD07778564,"5,11,12-Trihydroxy-7-methoxycoumestan","5,11,12Trihydroxy7methoxycoumestan",1,8,9-trihydroxy-3-methoxy-(1)benz,9trihydroxy3methoxy(1)benz,
T3384}

> <pdid>
PD018300

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{5281813}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 S   0  0
   -5.5083    5.5410    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.2496    3.1278    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18185

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
Succinylsulfathiazole

> <ctcr_id>
3843

> <supplier_cmpd_id>
T0749

> <smiles>
OC(=O)CCC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2

> <pd_targets>
{LMNA,TSHR}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{succinylsulfathiazole,116-43-8,116438,Cremosuxidine,Sulfasuxidine,Colistatin,Succinylsulphathiazole,Sulfasuccidine,Sulfasuccinil,Sulfadigesin,Sulfasuccithiazole,Sulfasuccidin,Sulfenterone,Kaoxidin,Ka
oxidine,4'-(2-Thiazolylsulfamoyl)succina,4'(2Thiazolylsulfamoyl)succina,T0749,1502025,Prestw-702,Succinylsulfathiazole,SUCCINYLSULFATHIAZOLE}

> <pdid>
PD001424

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5315}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18186

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
beta-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
T4S1962

> <smiles>
C/C=C/c1cc(c(cc1OC)OC)OC

> <pd_targets>
{HMGCR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-d
erived SPMs","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"cytochrome P450 inhibitor","HMGCR inhibitor"}

> <synonyms>
{LPHAASARON,alpha-Asarone,alphaAsarone,Asarone,2883-98-9,2883989,TRANS-ASARONE,TRANSASARONE,trans-Isoasarone,transIsoasarone,Azaron,trans-Isoasaron,transIsoasaron,Asaron,"Asarum camphor","1,2,4-Trimet
hoxy-5-(1-propenyl)benzene","1,2,4Trimethoxy5(1propenyl)benzene",494-40-6,494406,"2,4,5-Trimethoxy-1-propenylbenzene","2,4,5Trimethoxy1propenylbenzene",UNII-DQY9PNE5FK,UNIIDQY9PNE5FK,alpha-Asaron,alph
aAsaron,(E)-1,(E)1,2,4-Trim,4Trim,T3698,T4S1962,beta-Asarone}

> <pdid>
PD017561

> <targets>
{HMGCR,CYP2D6,CYP3A4,GABA Receptor}

> <classes>
{Metabolism,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{636822}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 N   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4896    3.7585    0.0000 N   0  0
   -6.4844    5.2585    0.0000 C   0  0
   -5.1828    6.0040    0.0000 C   0  0
   -3.8864    5.2495    0.0000 C   0  0
   -3.8916    3.7495    0.0000 N   0  0
   -2.5825    5.9927    0.0000 N   0  0
   -1.2864    5.2360    0.0000 C   0  0
    0.0174    5.9792    0.0000 C   0  0
    1.3135    5.2225    0.0000 C   0  0
    2.6174    5.9657    0.0000 N   0  0
    3.9135    5.2090    0.0000 C   0  0
    3.9057    3.7090    0.0000 O   0  0
    5.2173    5.9522    0.0000 C   0  0
    6.6200    5.5333    0.0000 C   0  0
    7.0132    6.9809    0.0000 C   0  0
    5.5657    7.3741    0.0000 C   0  0
   -5.1776    7.5047    0.0000 C   0  0
   -5.9215    8.7161    0.0000 C   0  0
   -4.4216    8.7086    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18187

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
MRT68921

> <ctcr_id>
11499

> <supplier_cmpd_id>
T6899

> <smiles>
CN1CCc2c(C1)ccc(c2)Nc1ncc(c(n1)NCCCNC(=O)C1CCC1)C1CC1

> <pd_targets>
{ULK2,ULK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MRT68921,1190379-70-4,1190379704,CHEMBL4516990,Mrt68921(hcl),SCHEMBL13431972,BCP17106,BDBM50503137,"MRT 68921",MRT-68921,ZINC144077884,CS-6227,CS6227,DS-015862,DS015862,HY-100006,HY100006,HVH,T6899}

> <pdid>
PD053840

> <targets>
{ULK1,ULK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{59225335}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    3.9009   -8.2513    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18188

> <plate>
PLATE 006

> <well>
C12

> <supplier_cmpd_name>
Magnolol

> <ctcr_id>
3772

> <supplier_cmpd_id>
T3000

> <smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <pd_targets>
{MAPT,FTL,KDM4E,TIM10,RORC,KMT2A,MEN1,GAA,ALDH1A1,TGR,HPGD,NPSR1,CNR2,CNR1,GABRA1,GABRB2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Eraser,"Nuclear receptor",Reader,Hydrolase,Oxidoreductase,"Fami
ly A G protein-coupled receptor","Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family 
A GPCR)","GABA-A receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Nuclear hor
mone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","1.14.11.- Histone demethylases","1F. Retinoic a
cid-related orphans","Prostaglandin synthases","Neuropeptide S receptor","Cannabinoid receptors"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymeras
e II Transcription","Diseases of metabolism","Biological oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","
trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediator
s (SPMs)","Leishmania infection","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Glycog
en storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G alpha (i) signalling events","Post NMDA receptor activation events","RUNX3 Regu
lates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Activation
 of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABRA1,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Magnolol,528-43-8,528438,"5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol","5,5'Diallyl(1,1'biphenyl)2,2'diol","5,5'-Diallyl-2,2'-biphenyldiol","5,5'Diallyl2,2'biphenyldiol","2,2'-Bichavicol","2,2'Bichavicol"
,"5,5'-Diallyl-2,2'-dihydroxybiphenyl","5,5'Diallyl2,2'dihydroxybiphenyl","NSC 293099",Dehydrodichavicol,UNII-001E35HGVF,UNII001E35HGVF,4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol,4allyl2(5allyl2hydrox
yphenyl)phenol,MFCD0001,T3000,S2321}

> <pdid>
PD010789

> <targets>
{Others,Autophagy,Bacterial,PPAR,RAR/RXR}

> <classes>
{Others,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   -3.9066   -3.7313    0.0000 C   0  0
   -2.6048   -2.9861    0.0000 C   0  0
   -3.9011   -2.2315    0.0000 C   0  0
   -2.5997   -1.4861    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 O   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    0.0003   -1.4950    0.0000 O   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8934   -3.7569    0.0000 C   0  0
    3.8913   -5.2577    0.0000 C   0  0
    5.1019   -6.1217    0.0000 S   0  0
    4.6336   -7.5467    0.0000 C   0  0
    3.1336   -7.5416    0.0000 C   0  0
    2.6749   -6.1134    0.0000 C   0  0
    5.5076   -8.7636    0.0000 N   0  3
    7.0001   -8.6145    0.0000 O   0  5
    4.8908  -10.1309    0.0000 O   0  0
    2.5973   -1.5030    0.0000 C   0  0
    3.8977   -0.7537    0.0000 C   0  0
    3.9020    0.7463    0.0000 C   0  0
    5.2032    1.4925    0.0000 C   0  0
    6.5001    0.7388    0.0000 C   0  0
    7.8012    1.4851    0.0000 Cl  0  0
    6.4957   -0.7612    0.0000 C   0  0
    5.1946   -1.5074    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  CHG  2  16   1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18189

> <plate>
PLATE 006

> <well>
C13

> <supplier_cmpd_name>
GSK4112

> <ctcr_id>
8347

> <supplier_cmpd_id>
T5045

> <smiles>
CC(C)(C)OC(=O)CN(Cc1sc(cc1)[N+]([O-])=O)Cc2ccc(Cl)cc2

> <pd_targets>
{NR1D1,NR1H3}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group D","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone recepto
r subfamily 1 group D member 1","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1D. Rev-Erb receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Nuclear Receptor tr
anscription pathway","SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK4112,1216744-19-2,1216744192,SR6452,"GSK 4112",GSK-4112,CHEMBL1961795,MLS006010708,"Rev-erbalpha agonist GS4112","Reverbalpha agonist GS4112",GTPL2903,SCHEMBL1229706,HMS3740E07,BCP16467,BDBM503836
84,s5182,ZINC84559538,AKOS024457736,CS-5252,CS5252,"SR 6452",SR-6452,NCGC00242476-01,NCGC0024247601,NCGC002424,T5045,3663}

> <pdid>
PD003322

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50905018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2111   -7.4988    0.0000 C   0  0
   -6.5128   -8.2443    0.0000 C   0  0
   -7.8092   -7.4898    0.0000 C   0  0
   -9.1131   -8.2331    0.0000 O   0  0
  -10.4091   -7.4763    0.0000 C   0  0
  -11.7134   -8.2173    0.0000 C   0  0
  -13.0072   -7.4583    0.0000 C   0  0
  -12.9969   -5.9584    0.0000 C   0  0
  -11.6927   -5.2174    0.0000 C   0  0
  -10.3989   -5.9763    0.0000 C   0  0
   -7.8040   -5.9899    0.0000 C   0  0
   -6.5024   -5.2443    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
  9 26  1  0
 26  5  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18190

> <plate>
PLATE 006

> <well>
C14

> <supplier_cmpd_name>
QNZ

> <ctcr_id>
3604

> <supplier_cmpd_id>
T6204

> <smiles>
Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{545380-34-5,545380345,QNZ,EVP4593,6-Amino-4-(4-phenoxyphenylethylamino)quinazoline,6Amino4(4phenoxyphenylethylamino)quinazoline,"QNZ (EVP4593)","N4-(4-phenoxyphenethyl)quinazoline-4,6-diamine","N4(4p
henoxyphenethyl)quinazoline4,6diamine","NF-kB activation inhibitor","NFkB activation inhibitor",EVP-4593,"4-N-(2-(4-phenoxyphenyl)ethyl)quinazoline-4,6-diamine","4N(2(4phenoxyphenyl)ethyl)quinazoline4
,6diamine",N4-(2-(4-phenoxyph,N4(2(4phenoxyph,T6204,"EMD 481406",S4902,481406}

> <pdid>
PD010665

> <targets>
{NF-??B}

> <classes>
{}

> <pubchem_cids>
{509554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -7.8036    5.9914    0.0000 N   0  3
   -7.8092    7.4914    0.0000 O   0  5
   -9.1000    5.2370    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18191

> <plate>
PLATE 006

> <well>
C15

> <supplier_cmpd_name>
Sulfanitran

> <ctcr_id>
316

> <supplier_cmpd_id>
T1248

> <smiles>
CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N+]([O-])=O

> <pd_targets>
{RORC,ALDH1A1,CYP3A4,HPGD,KDM4E,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Oxidoreductase,"Cytochrome P450",Eraser,Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demeth
ylase",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","CYP3 family","Prostaglandin synthases","1.14.1
1.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","Generic Transcription Pathway","Phase I - Functionalization of compounds
","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Mig
ration","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{122-16-7,122167,122_16_7,"122 16 7",APNPS,N-(4-((4-nitrophenyl)sulfamoyl)phenyl)acetamide,N(4((4nitrophenyl)sulfamoyl)phenyl)acetamide,N_(4_((4_nitrophenyl)sulfamoyl)phenyl)acetamide,"N (4 ((4 nitrop
henyl)sulfamoyl)phenyl)acetamide",UNII-QT35T5T35Q,UNIIQT35T5T35Q,UNII_QT35T5T35Q,"UNII QT35T5T35Q","component of Novastat","component of Polystat","NSC 77120","NSC 217299",N(sup4)-Acetyl-4'-nitrosulfa
nilanilide,N(sup4)Acetyl4'nitrosulfanilanilide,N(sup4)_Acetyl_4'_nitrosulfanilanilide,"N(sup4) Acetyl 4' nitrosulfanilanilide",4'-((p-Nitrophenyl)sulfamoyl)acetanilide,4'((pNitrophenyl)sulfamoyl)aceta
nilide,4'_((p_Nitrophenyl)sulfamoyl)acetanilide,"4' ((p Nitrophenyl)sulfamoyl)acetanilide",T1248,1503339,Sulfanitran,SULFANITRAN}

> <pdid>
PD000996

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18192

> <plate>
PLATE 006

> <well>
C16

> <supplier_cmpd_name>
Galangin

> <ctcr_id>
11489

> <supplier_cmpd_id>
T3668

> <smiles>
c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{TIM23,CA4,CA7,BCHE,ACHE,CYP1A1,CYP2D6,ABCB1,LCK,XDH,DPP3,KMT2A,MEN1,ADORA1,CYP1B1,CYP1A2,MAPT,ABCB1A,FABG,CYP2C19,TIM10,TRPC5,CA12,MAOB,ADORA3,ADORA2A,CYP3A4,MAOA,ATP2A1,AURKB,CYP2C9,ADORA2B,CYP19A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Ion channel",Lyase,Hydrolase,"Cytochrome P450","Primary active transporter",Kinase,Oxid
oreductase,Protease,Reader,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450 family 1","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase","Metallo prot
ease",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","Cytochrome P450 family 3","P-type ATPase","Cytochrome P450 family 19","Cytochrome P450 family 1A","C
ytochrome P450 family 2D","ABCB subfamily","TK protein kinase group","Metallo protease MAE clan","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 1B","Cytochrome P450 family 2C","Cyt
ochrome P450 family 3A","Calcium ATPase","Other protein kinase group","Cytochrome P450 family 19A","Cytochrome P450 1A1","Cytochrome P450 2D6","Tyrosine protein kinase Src family","Metallo protease M4
9 family","Adenosine receptor","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 3A4","Other protein kinase AUR family","Cytochrome P450 2C9","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Carbonic anhydrases","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","Catalytic receptors","1.-.-.- Oxidoreductases
","Peptidases and proteinases","G protein-coupled receptors","Voltage-gated ion channels","Catecholamine turnover","P-type ATPases","CYP1 family","CYP2 family: drug metabolising subset","ABCB subfamil
y","Receptor kinases","MA: Metallo (M) Peptidases","Adenosine receptors","Transient Receptor Potential channels","CYP3 family","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",CYP11,CYP17,CYP19,"CYP20 an
d CYP21 families","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Src family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Signal Transduction","Neuronal System","Developmental Biology",Hemostasis,"Cell Cycle","O2/CO2 exchange in erythrocytes","Reversible hydration of ca
rbon dioxide","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Transmission across Chemical Syna
pses","Nervous system development","Platelet homeostasis",Mitotic,"Erythrocytes take up carbon dioxide and release oxygen","Phospholipid metabolism","Phase I - Functionalization of compounds","Abacavi
r transmembrane transport","HIV Infection","Nucleobase catabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Leishmania infection","Biosy
nthesis of specialized proresolving mediators (SPMs)","Platelet calcium homeostasis","M Phase","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Host Interactions of H
IV factors","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Netrin-1 signaling","Amine Oxidase reactions","Leishmania parasite growth
 and survival","Biosynthesis of DHA-derived SPMs","Reduction of cytosolic Ca++ levels","Mitotic Metaphase and Anaphase","Synthesis of PC",Xenobiotics,"The role of Nef in HIV-1 replication and disease 
pathogenesis","Nucleotide-like (purinergic) receptors","Endogenous sterols","Post NMDA receptor activation events","Role of second messengers in netrin-1 signaling","Biogenic amines are oxidatively de
aminated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMD
ARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Galangin,548-83-4,548834,Norizalpinin,"3,5,7-Trihydroxyflavone","3,5,7Trihydroxyflavone","3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one","3,5,7Trihydroxy2phenyl4Hchromen4one","3,5,7-triOH-Flavone","3,5,
7triOHFlavone","3,5,7-Trihydroxy-2-phenyl-4-benzopyrone","3,5,7Trihydroxy2phenyl4benzopyrone","4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-","4H1Benzopyran4one, 3,5,7trihydroxy2phenyl",3,5,7-trih
ydroxy-2-phenylch,7trihydroxy2phenylch,T3668}

> <pdid>
PD001197

> <targets>
{ERK,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{5281616}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 O   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -5.0909   -0.1941    0.0000 C   0  0
   -5.9828    1.0130    0.0000 C   0  0
   -5.3833    2.3879    0.0000 C   0  0
   -7.4734    0.8451    0.0000 O   0  0
   -5.6922   -1.5683    0.0000 C   0  0
   -7.1830   -1.7347    0.0000 O   0  0
   -4.8028   -2.7762    0.0000 C   0  0
   -5.4041   -4.1504    0.0000 C   0  0
   -3.3121   -2.6098    0.0000 C   0  0
   -2.4224   -3.8175    0.0000 O   0  0
   -2.7117   -1.2364    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.4428   -2.2431    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 10  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
 24  4  1  0
 24 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18193

> <plate>
PLATE 006

> <well>
C17

> <supplier_cmpd_name>
Usnic Acid

> <ctcr_id>
2010

> <supplier_cmpd_id>
T2731

> <smiles>
CC(=O)C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O

> <pd_targets>
{KMT2A,MEN1,ALDH1A1,CYP3A4,GAA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Oxidoreductase,"Cytochrome P450",Protease,Bromodomain,"Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 3A","Cysteine protease CA clan","Cyto
chrome P450 3A4","Cysteine protease C1A family",Hydrolase}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","3.2.1.- Glycosidases"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
HA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs",Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism","Glycogen storage diseases","Glycogen storage dis
ease type II (GAA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"usnic acid",125-46-2,125462,Usno,usnic-acid,usnicacid,"Usninic acid","1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-","1,3(2H,9bH)Dibenzofurandione, 2,6diacetyl7,9dihydroxy
8,9bdimethyl",7-Hydroxy-(S)-usnate,7Hydroxy(S)usnate,"L-Usnic acid","LUsnic acid","NSC 8517",NSC5890,2,6-Diacetyl-7,6Diacetyl7,9-dihydroxy-8,9dihydroxy8,9b-dimethyl-1,9bdimethyl1,3(2H,9bH)-dibenzo,9bH
)dibenzo,T2731,"NSC 5890","Usnic Acid","D-Usnic acid"}

> <pdid>
PD002025

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2623   -2.2495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8972   -0.6630    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.8507   -1.3779    0.0000 C   0  0
   -8.1539   -2.8469    0.0000 O   0  0
   -8.8544   -0.2632    0.0000 C   0  0
   -8.1045    1.0359    0.0000 O   0  0
   -6.6372    0.7240    0.0000 C   0  0
   -5.5166    1.7211    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18194

> <plate>
PLATE 006

> <well>
C18

> <supplier_cmpd_name>
Andrographolide

> <ctcr_id>
1541

> <supplier_cmpd_id>
T2898

> <smiles>
CC1(CO)C(O)CCC2(C)C(CC=C3C(O)COC3=O)C(=C)CCC12

> <pd_targets>
{RORC,KMT2A,MEN1,CYP3A4,NR1H4,NFKB1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone recepto
r subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Other cytosolic protein","Nuclear hormone receptor subfamily 1 group H
","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs","Immune System",
"Cytokine Signaling in Immune system","Metabolism of steroids","Signaling by Interleukins","Bile acid and bile salt metabolism","Interleukin-1 family signaling","Synthesis of bile acids and bile salts
","Interleukin-1 signaling","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{IL1B,IL6,NFKB1,NFKB2,TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{Andropanolide,5508-58-7,5508587,869807-57-8,869807578,BCP28277,MCULE-4379391397,MCULE4379391397,NCI60_003675,NCI60003675,NCI60-003675,"NCI60 003675",S2261,Andrographolide}

> <pdid>
PD002017

> <targets>
{Others,Autophagy,Influenza Virus,NF-ºB,SARS-CoV}

> <classes>
{Others,Anti-infection,Autophagy,NF-ºB}

> <pubchem_cids>
{343585}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    8.9990   -0.7508    0.0000 Na  0  3
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  5
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  CHG  2   1   1   5  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18195

> <plate>
PLATE 006

> <well>
C19

> <supplier_cmpd_name>
Sulfacetamide sodium

> <ctcr_id>
5581

> <supplier_cmpd_id>
T0087L

> <smiles>
[Na+].CC(=O)[N-][S](=O)(=O)c1ccc(N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sulfacetamide sodium",127-56-0,127560,"Sodium sulfacetamide","Sulfacetamide (Sodium)","Sulfacetamide sodium anhydrous","Sodium sulamyd","Sodium sulfanilylacetamide","Isopto cetamide","Sodium N-sulfa
nilylacetamide","Sodium Nsulfanilylacetamide","Sulphacetamide sodium",T0087,T0087L,S4081,"Sulfacetamide sodium salt hydrate","Sulfacetamide Sodium"}

> <pdid>

> <targets>
{Autophagy}

> <classes>
{Ubiquitin}

> <pubchem_cids>
{24883923,4022878,24883924,74344375}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.4516    2.4474    0.0000 O   0  0
    3.9008    2.0569    0.0000 C   0  0
    4.2865    0.6074    0.0000 O   0  0
    4.9642    3.1160    0.0000 C   0  0
    6.4131    2.7279    0.0000 C   0  0
    7.4738    3.7885    0.0000 C   0  0
    7.0855    5.2374    0.0000 C   0  0
    5.6366    5.6256    0.0000 C   0  0
    4.5760    4.5650    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    1.3246    2.6636    0.0000 C   0  0
   -1.3246    2.6637    0.0000 O   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.3548   -4.9282    0.0000 O   0  0
   -2.5710   -6.2071    0.0000 C   0  0
   -1.1125   -5.8569    0.0000 O   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.3027   -4.4617    0.0000 O   0  0
    0.9809   -5.9268    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.7307   -3.9650    0.0000 O   0  0
    2.6465   -5.1530    0.0000 C   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 22  1  0
 32 33  1  0
 33  5  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37  3  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18196

> <plate>
PLATE 006

> <well>
C20

> <supplier_cmpd_name>
Schisantherin A

> <ctcr_id>
6373

> <supplier_cmpd_id>
T2913

> <smiles>
COc1cc2C(OC(=O)c3ccccc3)C(C)(O)C(C)Cc4cc5OCOc5c(OC)c4c2c(OC)c1OC

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Schizantherin A","SCHISANTERIN A",NSC330516,"Schisantherin A,(S)",CHEMBL1704343,HMS3885I10,"Schisantherin A, >=98 (HPLC)",s3880,CCG-208608,CCG208608,NSC-330516,NCGC00163664-01,NCGC0016366401,"Gomisi
n, 98, from Schisandra chinensis",LS-15282,LS15282,NCI60_002892,NCI60002892,NCI60-002892,"NCI60 002892",FT-0686703,FT0686703,F,T2913,"NSC 330516","Schisantherin A"}

> <pdid>
PD011542

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{332607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    6.1212   -6.9101    0.0000 C   0  0
    5.5083   -5.5411    0.0000 C   0  0
    6.2556   -4.2405    0.0000 N   0  0
    5.2496   -3.1278    0.0000 O   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0404   -5.2322    0.0000 C   0  0
    2.9218   -6.2315    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18197

> <plate>
PLATE 006

> <well>
C21

> <supplier_cmpd_name>
Sulfisoxazole

> <ctcr_id>
4568

> <supplier_cmpd_id>
T0750

> <smiles>
Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C

> <pd_targets>
{KMT2A,MEN1,TSHR,EDNRA,CYP2C19,EDNRB,FOLP}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Reader,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2",
"Glycohormone receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Endothelin receptor","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors","Endothelin receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Anti-inflammatory response favouring Leishmania parasite infection","Peptide
 ligand-binding receptors",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{NSC-38588,NSC38588,NSC757343,sulfisoxazole,Sulfafurazole,127-69-5,127695,Sulphafurazole,Sulfisoxazol,Sulfafurazol,Sulfaisoxazole,Sulfofurazole,Sulfisoxasole,Sulphaisoxazole,Gantrisin,Sulfadimethyliso
xazole,Alphazole,Amidoxal,Sulfalar,Sulfoxol,Sulfisoxazole,T0750,SAM002554929,1500555,Prestw-334,CPD000037657,SULFISOXAZOLE}

> <pdid>
PD001741

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    5.0987    0.7518    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1   1  11  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18198

> <plate>
PLATE 006

> <well>
C22

> <supplier_cmpd_name>
Sodium 4-aminosalicylate dihydrate

> <ctcr_id>
3089

> <supplier_cmpd_id>
T0020

> <smiles>
[Na+].Nc1ccc(c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium 4-aminosalicylate","Sodium 4aminosalicylate",133-10-8,133108,"sodium 4-amino-2-hydroxybenzoate","sodium 4amino2hydroxybenzoate","Sodium p-aminosalicylate","Sodium paminosalicylate","AMINOSALI
CYLATE SODIUM","Sodium PAS",Bactylan,Sanipirol,Tubersan,Lepasen,"Pamisyl sodium","p-Aminosalicylic acid sodium salt","pAminosalicylic acid sodium salt",p-Am,pAm,T0020,1500116,"Sodium 4-aminosalicylate
 dihydrate"}

> <pdid>
PD002478

> <targets>
{}

> <classes>
{tuberculostatic,antibacterial}

> <pubchem_cids>
{2724368,102064255}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.3298    3.0388    0.0000 O   0  0
   -7.0504    0.4553    0.0000 N   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.1487   -1.0799    0.0000 C   0  0
  -10.6407   -1.2423    0.0000 C   0  0
  -11.2470   -2.6152    0.0000 C   0  0
  -12.7390   -2.7776    0.0000 C   0  0
  -13.3453   -4.1505    0.0000 C   0  0
  -14.8373   -4.3128    0.0000 C   0  0
  -15.7230   -3.1023    0.0000 O   0  0
  -15.4436   -5.6857    0.0000 N   0  0
  -16.9347   -5.8480    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18199

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
CAY10603

> <ctcr_id>
8255

> <supplier_cmpd_id>
T1983

> <smiles>
CC(C)(C)OC(=O)Nc1ccc(cc1)c2onc(c2)C(=O)NCCCCCCC(=O)NO

> <pd_targets>
{HDAC1,HDAC8,HDAC2,HDAC6,HDAC3,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Disorders of Developmental Biology",Mitotic,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and s
econd messengers","Disorders of Nervous System Development","M Phase","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Mitotic Metaphase and Anaphas
e","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","Re
gulation of TP53 Activity","RUNX2 regulates bone development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","Re
gulation of TP53 Activity through Acetylation","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1045792-66-2,1045792662,BML-281,BML281,CHEMBL511749,CAY-10603,ISOX,"HDAC6 Inhibitor",C22H30N4O6,"HDAC6 inhibitor ISOX",MLS006010316,GTPL9664,SCHEMBL1932723,CHEBI:94306,DTXSID70648059,HMS3648E12,BCP13
475,2306AH,BDBM50261816,MFCD17010286,s7596,ZINC40880490,AKOS026,T1983,S7596,13146,CAY10603,CAY10603}

> <pdid>
PD003360

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24951314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.7329    2.3666    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    3.5100    0.3100    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    2.3700   -2.2300    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    0.0087    4.2583    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
   -1.7117    6.2067    0.0000 C   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18200

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
Rhynchophylline

> <ctcr_id>
12307

> <supplier_cmpd_id>
T6S0659

> <smiles>
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhynchophylline,Isorhyncophylline,76-66-4,76664,6877-32-3,6877323,MCULE-6364622479,MCULE6364622479,DB-050096,DB050096,FT-0600219,FT0600219,FT-0775469,FT0775469,FT-0775797,FT0775797,T6S0657,T5S0658,T6
S0659,Corynoxine}

> <pdid>
PD011927

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{409518}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -3.7793  -11.3955    0.0000 O   0  0
   -4.2401   -9.9681    0.0000 C   0  0
   -5.7077   -9.6537    0.0000 N   0  0
   -6.7155  -10.7648    0.0000 C   0  0
   -8.1816  -10.4476    0.0000 C   0  0
   -8.6399   -9.0193    0.0000 N   0  0
   -7.6322   -7.9083    0.0000 C   0  0
   -6.1661   -8.2254    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18201

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
KW2449

> <ctcr_id>
7182

> <supplier_cmpd_id>
T2341

> <smiles>
O=C(N1CCNCC1)c2ccc(cc2)/C=C/c3n[nH]c4ccccc34

> <pd_targets>
{MERTK,INSR,KIT,TLK1,CILK1,TNIK,IRAK4,MAP3K19,STK35,CSNK1D,MAP2K5,HIPK1,FYN,PKN1,NUAK2,MAP3K7,BMP2K,FGFR4,MYLK4,SBK1,MINK1,ACVR1,ACVR2B,PIP5K1A,BMPR2,CSNK1E,MAP3K10,MST1R,PDPK1,SRPK1,TTK,PRPF4B,FLT3,A
LK,EPHA2,EPHB6,LATS1,ABL1,DYRK1B,FER,EGFR,PRKAA2,CAMK2A,MET,RPS6KA2,EPHA6,SRPK2,FGFR3,IRAK3,AAK1,DAPK1,STK4,ABL2,HIPK3,CAMK1,RIPK2,PIP4K2B,STK24,MAP2K4,NEK4,MAP3K2,SGK3,LATS2,CDK17,STK11,ERN1,FES,LYN,
MAPK8,CAMK1D,MAP2K2,RPS6KA4,PAK4,ULK3,DAPK3,ACVR2A,BMX,FRK,JAK1,MAP2K3,TXK,CDC42BPG,TYK2,AURKA,CDKL2,BRSK2,CIT,IKBKE,INSRR,AURKC,DDR2,IGF1R,CSNK1G2,DDR1,MAP3K3,MAPK6,CAMK1G,SIK3,MARK1,PAK5,HIPK2,STK33
,MAPK9,SBK3,CDPK1,STK38L,MKNK2,RIPK4,GRK7,SIK1,TEK,STK39,TBK1,SRPK3,SLK,RET,FGFR1,MYLK2,MAP3K9,MYLK3,ZAP70,DSTYK,NEK7,NIM1K,SIK2,GRK4,NEK5,LTK,CSK,MAP4K2,ROCK2,EPHA1,ITK,PKN2,RPS6KA6,CHEK1,LRRK2,RPS6K
A3,GAK,NTRK2,PRKG2,FGR,YES1,CDK16,STK25,MYLK,AURKB,PRKG1,MAP3K13,PRKX,EPHB4,SRC,NTRK1,MYO3B,BLK,CSNK1A1,KDR,MAP3K11,NEK3,PAK2,PDGFRB,MAPK7,MAPK10,RPS6KA1,SYK,RIOK3,TNK1,CLK2,PRKAA1,STK16,MAP4K1,MAP2K6
,EIF2AK2,NEK2,ULK2,MELK,TNK2,BMPR1B,CDK7,CSNK2A2,FLT4,PAK1,MAPK11,MAP2K1,MAP4K3,RIPK1,STK17B,STK38,BTK,MATK,JAK3,TAOK3,PLK4,TSSK1B,BRSK1,CDK15,PTK2B,WEE2,RIOK2,CSNK1G1,CAMKK1,DCLK3,MAPK15,HIPK4,ANKK1,
TLK2,CDK4,MARK2,RIOK1,NEK9,CLK4,DMPK,EPHA7,EPHB1,STK17A,CHUK,PHKG1,OXSR1,MUSK,BMPR1A,RPS6KA5,JAK2,MAP3K4,STK10,CAMKK2,MAP4K5,IKBKB,PAK3,WEE1,STK32A,AXL,PRKD1,EIF2AK4,CHEK2,PRKD2,FGFR2,MARK4,PKNB,SRMS,
MAP3K20,DYRK1A,TAOK1,IRAK1,CSNK2A1,FLT1,MARK3,NEK1,CDK14,CLK1,NTRK3,PTK2,STK26,DCLK1,CSF1R,MAP3K12,DAPK2,HUNK,MYO3A,PAK6,MAP4K4,RPS6KB1,DYRK2,MAPKAPK5,CSNK1G3,ULK1,NEK6,PHKG2,EPHA3,ROCK1,TIE1,PRKD3,CL
K3,LCK,PDGFRA,HCK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","STE protein kinase group","TKL protein kinase gro
up","CK1 protein kinase group","AGC protein kinase group","CAMK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase InsR family","Tyrosi
ne protein kinase PDGFR family","Other protein kinase TLK family","CMGC protein kinase RCK family","STE protein kinase STE20 family","TKL protein kinase IRAK family","STE protein kinase STE11 family",
"Other protein kinase NKF4 family","CK1 protein kinase CK1 family","STE protein kinase STE7 family","CMGC protein kinase DYRK family","Tyrosine protein kinase Src family","AGC protein kinase PKN famil
y","CAMK protein kinase CAMK1 family","TKL protein kinase MLK family","Other protein kinase NAK family","Tyrosine protein kinase FGFR family","CAMK protein kinase MLCK family","Other protein kinase NK
F1 family","TKL protein kinase STKR family","Tyrosine protein kinase Met family","AGC protein kinase PDK1 subfamily","CMGC protein kinase SRPK family","Other protein kinase TTK family","Tyrosine prote
in kinase Eph family","AGC protein kinase NDR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Fer family","Tyrosine protein kinase EGFR family","CAMK protein kinase CAMK2 family"
,"AGC protein kinase RSK family","CAMK protein kinase DAPK family","TKL protein kinase RIPK family","Other protein kinase NEK family","AGC protein kinase SGK family","CMGC protein kinase CDK family","
CMGC protein kinase MAPK family","Other protein kinase ULK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase JakA family","AGC protein kinase DMPK family","Other protein kinase AUR
 family","CMGC protein kinase CDKL family","Tyrosine protein kinase DDR family","CAMK protein kinase unique family","CAMK protein kinase MAPKAPK family","AGC protein kinase GRK family","Tyrosine prote
in kinase Tie family","Other protein kinase IKK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Csk fami
ly","TKL protein kinase LRRK family","Tyrosine protein kinase Trk family","AGC protein kinase PKG family","AGC protein kinase PKA family","Tyrosine protein kinase VEGFR family","Atypical protein kinas
e RIO family","Tyrosine protein kinase Ack family","CMGC protein kinase CLK family","Other protein kinase PEK family","Other protein kinase CK2 family","Other protein kinase PLK family","CAMK protein 
kinase TSSK family","Tyrosine protein kinase Fak family","Other protein kinase WEE family","Other protein kinase CAMKK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase PHk family","Tyr
osine protein kinase Musk family","AGC protein kinase YANK family","CAMK protein kinase PKD family","CAMK protein kinase RAD53 family","CMGC protein kinase MAK","STE protein kinase MSN subfamily","CMG
C protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase NuaK subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase STKR1","TKL protein kinase STKR Type 2 subf
amily","TKL protein kinase MLK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","STE 
protein kinase MST subfamily","STE protein kinase YSK subfamily","STE protein kinase MEKK2","CMGC protein kinase PCTAIRE","CAMK protein kinase LKB subfamily","CMGC protein kinase JNK subfamily","AGC p
rotein kinase MSK subfamily","STE protein kinase PAKB subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase ERK3",
"CAMK protein kinase QIK subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase GRK subfamily","STE protein kinase FRAY subfamily","STE protein kinase 
SLK subfamily","CAMK protein kinase NIM1 subfamily","STE protein kinase KHS subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase TAIRE subfamily","T
KL protein kinase LZK subfamily","STE protein kinase NinaC subfamily","Other protein kinase Nek1","STE protein kinase PAKA subfamily","CMGC protein kinase ERK5","Atypical protein kinase RIO3 subfamily
","Other protein kinase PKR","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase PFTAI
RE","Other protein kinase WEE1","Atypical protein kinase RIO2 subfamily","Other protein kinase Meta subfamily","Atypical protein kinase RIO1 subfamily","Other protein kinase GCN2 subfamily","Tyrosine 
protein kinase Srm","AGC protein kinase p70 subfamily","CMGC protein kinase Dyrk2 subfamily","CAMK protein kinase MAPKAPK subfamily","CK1 protein kinase CK1-g"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"TK: Tyrosine kinase","Other protein kinases","R
CK family","STE20 family","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","STE7 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Protein kinase N (PKN
) family","CAMK-like (CAMKL) family","Myosin Light Chain Kinase (MLCK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","PDK1 family","SRPK family","NDR family","CAMK2
 family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","STE11 family","SGK family","Cyclin-dependent ki
nase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","Cyclin-dependent kinase-like (CDKL) family","CAMK-unique family","MAPK-Activated Protein Kinase (MAPKAPK) family","G
 protein-coupled receptor kinases (GRKs)","Protein kinase G (PKG) family","Protein kinase A (PKA) family","RIO family","CLK family","Testis specific kinase (TSSK) family","DCAMKL family","Phosphorylas
e kinase (PHK) family","YANK family","Protein kinase D (PKD) family","Receptor tyrosine kinases (RTKs)","Tousled-like kinase (TLK) family","MSN subfamily","Interleukin-1 receptor-associated kinase (IR
AK) family","STE20 subfamily","NKF4 family","HIPK subfamily","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","NKF1 fa
mily","Receptor serine/threonine kinase (RSTK) family","TTK family","PRP4 subfamily","Dyrk1 subfamily","AMPK subfamily","RSK subfamily","NAK family","MST subfamily","Receptor interacting protein kinas
e (RIPK) family","YSK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TAIRE subfamily","LKB subfamily","IRE family","JNK subfamily","MSK subfamily","PAKB subfamily","Unc-51-l
ike kinase (ULK) family","GEK subfamily","Aurora kinase (Aur) family","BRSK subfamily","Other DMPK family kinases","IKK family","ERK subfamily","QIK subfamily","MARK subfamily","MKN subfamily","Opsin/
rhodopsin kinases","FRAY subfamily","SLK subfamily","Other-unique family","NIM1 subfamily","GRK4 subfamily","KHS subfamily","Rho kinase","CHK1 subfamily","Leucine-rich repeat kinase (LRRK) family","Ni
naC subfamily","PAKA subfamily","RIO3 subfamily","PEK family","MELK subfamily","CDK7 subfamily","Casein kinase 2 (CK2) family","p38 subfamily","TAO subfamily","Polo-like kinase (PLK) family","WEE fami
ly","RIO2 subfamily","CAMKK family","Erk7 subfamily","CDK4 subfamily","RIO1 subfamily","HUNK subfamily","p70 subfamily","Dyrk2 subfamily","MAPKAPK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-
TK) receptor family","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","TAK1 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor 
family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","MLK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte t
yrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","Abl family","Fer family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Janus kinase (JakA)
 family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","Type XIV RTKs: RET","Syk family","Csk family","Type VII RTKs: Neurotrophin receptor/Trk 
family","LZK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack family","Other PEK family kinases","Fak family","Meta subfamily","Type IX RTKs: MuSK","GCN2 subfa
mily"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction",Disease,"Cellular responses to external stimuli","Immune System","Cell Cycle","Gene expression (Transcription)","Developmental Biology",Metabolism,"Neuronal System","
Vesicle-mediated transport","Programmed Cell Death","Transport of small molecules","Metabolism of proteins","Extracellular matrix organization","Circadian Clock","DNA Repair","Metabolism of RNA","Musc
le contraction","Organelle biogenesis and maintenance",Autophagy,"Cell surface interactions at the vascular wall","Intracellular signaling by second messengers","Diseases of signal transduction by gro
wth factor receptors and second messengers","Cellular responses to stress","Innate Immune System",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Infectious disease
","Signaling by Rho GTPases","Signaling by NODAL","Metabolism of lipids","Signaling by TGFB family members","Nervous system development","Signaling by Hippo","Signaling by GPCR","Transmission across C
hemical Synapses","Membrane Trafficking",Apoptosis,"Ion channel transport","Unfolded Protein Response (UPR)","Signaling by Hedgehog","Cytokine Signaling in Immune system","Non-integrin membrane-ECM in
teractions","MAPK family signaling cascades","Adaptive Immune System","DNA Double-Strand Break Repair","Signaling by Non-Receptor Tyrosine Kinases","Platelet homeostasis","rRNA processing","Cardiac co
nduction","Metabolism of carbohydrates","ECM proteoglycans","Cell Cycle Checkpoints","Cilium Assembly","MTOR signalling",Macroautophagy,"PIP3 activates AKT signaling","Signaling by KIT in disease","Ce
llular Senescence","Toll-like Receptor Cascades","Mitotic G2-G2/M phases","Signaling by NTRKs","Generic Transcription Pathway","HIV Infection","RHO GTPase Effectors","Signaling by FGFR","Regulation of
 signaling by NODAL","Phospholipid metabolism","Signaling by BMP","Signaling by MST1","Signaling by Insulin receptor","Axon guidance","Leishmania infection","Signaling by SCF-KIT","GPCR downstream sig
nalling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by FGFR in disease","Clathrin-mediated endocytosis","Caspase activation via extrinsic apoptotic signalling pathway
","Apoptotic execution phase","Stimuli-sensing channels","IRE1alpha activates chaperones","Hedgehog 'on' state","Interferon Signaling","Fc epsilon receptor (FCERI) signaling","Signaling by Type 1 Insu
lin-like Growth Factor 1 Receptor (IGF1R)","Sphingolipid metabolism","Signaling by Interleukins","MAPK6/MAPK4 signaling","MAPK1/MAPK3 signaling","TCR signaling","M Phase","Oncogenic MAPK signaling","H
omology Directed Repair","Signaling by PTK6","trans-Golgi Network Vesicle Budding","Nitric oxide stimulates guanylate cyclase","Signaling by WNT in cancer","Signaling by VEGF","rRNA processing in the 
nucleus and cytosol","Influenza Infection","Regulation of mitotic cell cycle","Signaling by ERBB2","Mitotic G1 phase and G1/S transition","Ion homeostasis","Glycogen metabolism","Neutrophil degranulat
ion","G2/M Checkpoints","Response of EIF2AK4 (GCN2) to amino acid deficiency","Anchoring of the basal body to the plasma membrane","mTORC1-mediated signalling","Selective autophagy","Signaling by PDGF
R in disease","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","Oxidative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","G2/M Transition","Signaling by
 NTRK1 (TRKA)","Transcriptional Regulation by TP53","Host Interactions of HIV factors","RHO GTPases activate PKNs","Toll Like Receptor 4 (TLR4) Cascade","Signaling by FGFR4","PI Metabolism","Insulin r
eceptor signalling cascade","EPH-Ephrin signaling","Parasite infection","G alpha (q) signalling events","Activation of NMDA receptors and postsynaptic events","Semaphorin interactions","Toll Like Rece
ptor 5 (TLR5) Cascade","Signaling by FGFR3 in disease","Cargo recognition for clathrin-mediated endocytosis","Caspase activation via Dependence Receptors in the absence of ligand","Signaling by ROBO r
eceptors","Apoptotic cleavage of cellular proteins","Leishmania parasite growth and survival","L1CAM interactions","PTEN Regulation","Antiviral mechanism by IFN-stimulated genes","FCERI mediated Ca+2 
mobilization","Interferon alpha/beta signaling","RHO GTPases activate CIT","IGF1R signaling cascade","Sphingolipid de novo biosynthesis","Interleukin-1 family signaling","G alpha (i) signalling events
","RAF/MAP kinase cascade","RET signaling","Signaling by FGFR1 in disease","Generation of second messenger molecules","Mitotic Prophase","Signaling by RAS mutants","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","PTK6 promotes HIF1A stabilization","Golgi Associated Vesicle Biogenesis","RHO GTPases activate PAKs","Mitotic Metaphase and Anaphase","cGMP effects","Transcr
iptional regulation by RUNX1","Signaling by AMER1 mutants","VEGFA-VEGFR2 Pathway","Major pathway of rRNA processing in the nucleolus and cytosol","NS1 Mediated Effects on Host Pathways","APC/C-mediate
d degradation of cell cycle proteins","HIV Life Cycle","VEGF ligand-receptor interactions","Downregulation of ERBB2 signaling","Interleukin-2 family signaling","G1 Phase","Glycogen breakdown (glycogen
olysis)","G2/M DNA damage checkpoint","Signaling by FGFR2 in disease","PTK6 Down-Regulation","G0 and Early G1","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by VENTX",Mitophagy,"Drug resista
nce of PDGFR mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","Centrosome maturation","Signalling to ERK5","Regulation
 of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88-independent 
TLR4 cascade","Downstream signaling of activated FGFR4","Synthesis of PIPs at the plasma membrane","IRS-mediated signalling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Lei
shmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Post NMDA receptor activation events","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Signaling
 by FGFR3 point mutants in cancer","Role of ABL in ROBO-SLIT signaling","CRMPs in Sema3A signaling","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Recycling
 pathway of L1","Activation of RAC1","Regulation of PTEN stability and activity","ISG15 antiviral mechanism","Regulation of IFNA signaling","IRS-related events triggered by IGF1R","Interleukin-1 signa
ling","Visual phototransduction","FGFR1 mutant receptor activation","Nuclear Envelope Breakdown","Signaling downstream of RAS mutants","HDR through Homologous Recombination (HRR)","Activation of TRKA 
receptors","RAS processing","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Truncations of AMER1 destabilize the destruction complex","VEGFR2 mediated cell proli
feration","Inhibition of PKR","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Inte
rleukin-15 signaling","Interleukin-2 signaling","Cyclin D associated events in G1","Ephrin signaling","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","FGFR2 mutant receptor activation
","Activated NTRK3 signals through PI3K","Receptor Mediated Mitophagy","Imatinib-resistant PDGFR mutants","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Loss of proteins required for interph
ase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","TRIF(TICAM1)-mediated TLR4 signaling","FRS-mediated FGFR4 signali
ng","Regulation of TP53 Expression and Degradation","PI3K Cascade","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","CREB1 phosphorylation through NMDA receptor-mediated activation of 
RAS signaling","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","FGFR3 mutant receptor activation","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Ac
tivity through Acetylation","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","The phototransduction cascade","Signaling by activated point mutants of FGFR1","Activation of NIMA Kinas
es NEK9",NEK6,NEK7,"Sema4D induced cell migration and growth-cone collapse","Homologous DNA Pairing and Strand Exchange","NGF-independant TRKA activation","Separation of Sister Chromatids","ADORA2B me
diated anti-inflammatory cytokines production","Signalling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV genome","Activation of AMPK downstream of NMDARs","A
ctivated point mutants of FGFR2","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TA
K1 complex within TLR4 complex","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated 
point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Frs2-med
iated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","Presynaptic phase of homologous DNA p
airing and strand exchange","p38MAPK events","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elo
ngation","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation","CREB phosphorylation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","APC-Cdc20 med
iated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KW-2449,KW2449,1000669-72-6,1000669726,"KW 2449",(E)-(4-(2-(1H-indazol-3-yl)vinyl)phenyl)(piperazin-1-yl)methanone,(E)(4(2(1Hindazol3yl)vinyl)phenyl)(piperazin1yl)methanone,UNII-2D9N67F58G,UNII2D9N67
F58G,CHEMBL1908397,(4-((E)-2-(1H-indazol-3-yl)ethenyl)phenyl)-piperazin-1-ylmethanone,(4((E)2(1Hindazol3yl)ethenyl)phenyl)piperazin1ylmethanone,2D9N67F58G,"897016-82-9 (free base)","897016829 (free ba
se)",841258-76-2,841258762,T2341,S2158}

> <pdid>
PD003499

> <targets>
{FLT-3,Flt,Bcr-Abl,"Aurora Kinase",Apoptosis,FGFR,FLT3}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11427553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.8373    0.5169    0.0000 C   0  0
    2.2267   -0.8531    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    0.1183   -2.3928    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18202

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
Ethosuximide

> <ctcr_id>
2191

> <supplier_cmpd_id>
T0728

> <smiles>
CCC1(C)CC(=O)NC1=O

> <pd_targets>
{RORC,NPSR1,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Ion channel","Nuclear receptor","Family A G protein-coupled receptor","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Peptide receptor 
(family A GPCR)","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Neurop
eptide receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","G protein-coupled receptors","Voltage-gated ion channels","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Voltage-gated calcium ch
annels"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Developmental Biology","RNA Polymerase II Transcription","Infectious disease","Nervous system development","Generic Transcription Pathway","Leishmania infec
tion","Axon guidance","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","NCAM signaling for neurite out-growth","RUNX3 Regulates Immune Response and Cell Migration","Anti
-inflammatory response favouring Leishmania parasite infection","NCAM1 interactions","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"succinimide antiepileptic"}

> <synonyms>
{RESTW16,ethosuximide,77-67-8,77678,Zarontin,Etosuximida,2-Ethyl-2-methylsuccinimide,2Ethyl2methylsuccinimide,Ethosuxide,Ethosuccimide,Ethosuccinimide,Etosuximid,Petnidan,Suxinutin,Atysmal,Emeside,Eth
ymal,Suxilep,Pentinimid,Peptinimid,Petinimid,Pyknolepsinum,Succimitin,Zaraondan,Capi,T0728,1502196,Prestw-165,Ethosuximide,ETHOSUXIMIDE}

> <pdid>
PD001366

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{3291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -6.4667   -5.2605    0.0000 N   0  0
   -7.7607   -6.0192    0.0000 C   0  0
   -7.7507   -7.5192    0.0000 C   0  0
   -6.4467   -8.2605    0.0000 O   0  0
   -5.1527   -7.5019    0.0000 C   0  0
   -5.1627   -6.0019    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 17 31  2  0
 31 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18203

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
Momelotinib

> <ctcr_id>
6247

> <supplier_cmpd_id>
T1849

> <smiles>
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2

> <pd_targets>
{JAK2,JAK3,ACVR1,JAK1,BMPR1B,TGFBR1,BMPR1A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","TKL protein kinase STKR1","TKL protein kina
se STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor serine/threonine kinase (RSTK) family","Janus ki
nase (JakA) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Disease,Mitotic,"Cytokine Signaling in Immune system","Signaling by TGFB family members","Diseases of signal transduction by growth factor receptors
 and second messengers","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Interferon Signaling","Signaling by BMP","Signaling by TGF-beta Receptor Complex in Cancer","G1 Phase","Inte
rleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","Loss of Function of SMAD2/3 in Cancer","Cyclin D associated events in G1","Interleukin-15 signaling","ISG15 antiviral mechani
sm","SMAD2/3 Phosphorylation Motif Mutants in Cancer"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Cyt387,1056634-68-4,1056634684,MOMELOTINIB,Cyt-387,"CYT 387",N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide,N(Cyanomethyl)4(2((4morpholinophenyl)amino)pyrimidin4yl)benzamide
,"CYT 11387",UNII-6O01GMS00P,UNII6O01GMS00P,N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide,N(cyanomethyl)4(2(4morpholinophenylamino)pyrimidin4yl)benzamide,"Momelotinib free bas
",T1849,S2219,SY-CYT387,Momelotinib,momelotinib,CYT387}

> <pdid>
PD003635

> <targets>
{JAK2,JAK1,JAK,Apoptosis,Autophagy}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{25062766}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18204

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
Astragaloside A

> <ctcr_id>
6700

> <supplier_cmpd_id>
T6395

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 F   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 C   0  0
    7.7945   -3.0041    0.0000 N   0  0
    9.0950   -3.7516    0.0000 C   0  0
   10.3927   -2.9992    0.0000 C   0  0
   10.3899   -1.4992    0.0000 O   0  0
    9.0894   -0.7517    0.0000 C   0  0
    7.7918   -1.5041    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 C   0  0
   -2.0454   -7.5384    0.0000 N   0  0
   -0.5454   -7.5360    0.0000 N   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    0.3387   -8.7487    0.0000 C   0  0
   -0.1635  -10.1569    0.0000 C   0  0
    0.8088  -11.2991    0.0000 C   0  0
    2.2841  -11.0281    0.0000 N   0  0
    2.7871   -9.6150    0.0000 C   0  0
    1.8148   -8.4728    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18205

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
NVP-BSK805

> <ctcr_id>
8280

> <supplier_cmpd_id>
T5049

> <smiles>
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family","Abl family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Cytokine Signaling in Immune system",Mitotic,"Infectious disease","Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Leis
hmania infection","Interleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Parasite infection","Interleukin-15 signaling","ISG15 ant
iviral mechanism","Cyclin D associated events in G1","Regulation of IFNA signaling","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{VPBSK80,NVP-BSK805,NVPBSK805,1092499-93-8,1092499938,CHEMBL1092926,"BSK 805",DQX,"NVP-BSK 805 HCl","NVPBSK 805 HCl",C27H30Cl2F2N6O,"NVP-BSK 805","NVPBSK 805",SCHEMBL2800994,EX-A286,EXA286,BCP29570,BD
BM50315231,MFCD22419018,ZINC49070412,CS-1629,CS1629,NCGC00263202-01,NCGC0026320201,NCGC00263202-08,NCGC0026320208,AC-28460,AC28460,AK473881,HY-14722,HY14722,X7514,Q,T5049,T6294,HY-14722,"NVP-BSK805 2H
Cl (1092499-93-8(free base))",NVP-BSK805,"NVP BSK 805"}

> <pdid>
PD003577

> <targets>
{JAK}

> <classes>
{}

> <pubchem_cids>
{46398810}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1886    6.0105    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18206

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
Amlodipine

> <ctcr_id>
4538

> <supplier_cmpd_id>
T1385

> <smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C

> <pd_targets>
{CACNA1C,CACNA1D,CACNA1F,CACNA1S,NOS3,NOS2,FFP,NR1I2,RORC,CYP3A4,KCNK2,ABCB11,ADRA1B,ADRA1D,ADRA1A,ADRA2A,ADRA2C,HTR6,SLC6A3,ABCB1,CACNA1B,CACNB1,CACNA2D3,CA1,SMPD1,CACNA1I}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel","Voltage-gated calcium channel","Transcription factor",Transporter,"Membrane receptor",Transferase,"Nuclear receptor","Cytochrome P450","Primary activ
e transporter","Family A G protein-coupled receptor","Electrochemical transporter",Lyase,Hydrolase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Potassium channels","ATP-binding c
assette","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 f
amily 3A","Two-pore domain potassium channel","ABCB subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone
 receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","L-Arginine turnover","Voltage-gated calcium channels","Nitric oxide synthases",Receptors,Transporters,"Nuclear hormone receptors","Cytochrome P450
","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superfamily of solute carriers","Carbonic anhydrases","Ceramide turnover","1I. Vitamin D receptor-like receptors","1F. Re
tinoic acid-related orphans","CYP3 family","Potassium channels","ABCB subfamily",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Sphingomyelin phosphodiestera
se","Two P domain potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by VEGF","Infection with My
cobacterium tuberculosis","NCAM signaling for neurite out-growth","VEGFA-VEGFR2 Pathway","Response of Mtb to phagocytosis","NCAM1 interactions","VEGFR2 mediated vascular permeability","Suppression of 
phagosomal maturation","Inhibition of nitric oxide production","Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Neuronal System","Immune System","Post-translational protein modif
ication","RNA Polymerase II Transcription","Metabolism of lipids","Potassium Channels","Signaling by GPCR","Disorders of transmembrane transporters","Abacavir transport and metabolism","Transmission a
cross Chemical Synapses","Cytokine Signaling in Immune system",SUMOylation,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tandem pore domain potassium cha
nnels","Metabolism of steroids","GPCR ligand binding","Leishmania infection","SLC transporter disorders","Abacavir transmembrane transport","Presynaptic depolarization and calcium channel opening","Si
gnaling by Interleukins","Sphingolipid metabolism","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","TWIK related potassium channel 
(TREK)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Interle
ukin-12 family signaling","Glycosphingolipid metabolism","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Synthesis of bile aci
ds and bile salts","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","Biosynthesis of maresin-like SPMs","Synthesis of bi
le acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 s
timulation"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{RESTW121,amlodipine,88150-42-9,88150429,Norvasc,"AMLODIPINE BASE",Amlodipino,Amlodipinum,Caduet,Istin,"Amlodipine Free Base","Amlodipine besilate",Amvaz,Amlodis,CHEBI:2668,"Norvasc (TN)",Amlocard,Cor
oval,Lipinox,UK-4834011,UK4834011,Amlor,"Amlodipinum (Latin)",Amlodipin,T4284,T1385,S1905,Prestw-1219,"(S)-Amlodipine Besylate (103129-82-4(free base))",Amlodipine,Amlodipine,"Amlodipine (Norvasc)"}

> <pdid>
PD008989

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.4298   -5.7148    0.0000 C   0  0
    0.9385   -5.5534    0.0000 N   0  0
    3.9219   -5.8762    0.0000 C   0  0
    4.8085   -4.6653    0.0000 C   0  0  2  0  0  0
    6.3008   -4.8250    0.0000 C   0  0
    7.2881   -3.7128    0.0000 C   0  0
    8.6555   -4.3295    0.0000 C   0  0
    8.4915   -5.8205    0.0000 C   0  0
    7.0228   -6.1253    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   12.4555   -2.3127    0.0000 P   0  0
   11.1562   -3.0622    0.0000 O   0  0
   13.7548   -3.0622    0.0000 O   0  0
   12.4555   -0.8127    0.0000 O   0  0
   12.4555   -3.8127    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 24 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18207

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
Ruxolitinib (INCB-18424) phosphate

> <ctcr_id>
11041

> <supplier_cmpd_id>
T3043

> <smiles>
C(#N)C[C@H](C1CCCC1)n1ncc(c1)c1ncnc2c1cc[nH]2.P(=O)(O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ruxolitinib phosphate",1092939-17-7,1092939177,Jakafi,Jakavi,"Ruxolitinib (phosphate)","Ruxolitinib phosphate salt",UNII-436LRU32H5,UNII436LRU32H5,"INCB018424 SALT",CHEBI:66917,436LRU32H5,"1092939-1
7-7 (phosphate)","1092939177 (phosphate)",INC-424,INC424,INCB-18424,INCB18424,"INCB 018424 phosphate",T3043,"Ruxolitinib (INCB-18424) phosphate"}

> <pdid>

> <targets>
{JAK,JAK1,JAK2}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{25127112}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 N   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
   -9.0882   -8.2597    0.0000 C   0  0
  -10.3867   -7.5071    0.0000 C   0  0
  -10.3874   -6.0071    0.0000 C   0  0
  -11.6867   -5.2576    0.0000 C   0  0
  -12.9855   -6.0081    0.0000 C   0  0
  -12.9849   -7.5081    0.0000 C   0  0
  -11.6855   -8.2576    0.0000 C   0  0
   -9.0897   -9.7605    0.0000 C   0  0
   -7.7930  -10.5146    0.0000 C   0  0
   -7.7975  -12.0145    0.0000 C   0  0
   -9.0988  -12.7606    0.0000 C   0  0
  -10.3956  -12.0066    0.0000 C   0  0
  -10.3910  -10.5067    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
  9 45  1  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18208

> <plate>
PLATE 006

> <well>
D12

> <supplier_cmpd_name>
Manidipine

> <ctcr_id>
6604

> <supplier_cmpd_id>
T6577

> <smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5)C

> <pd_targets>
{RORC,ABCB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNA1A,CACNB1,CACNB2,CACNB3,CACNB4,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Ion channel","Nuclear receptor",Protease,"Primary active transporter","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Cysteine protease"
,"ATP-binding cassette","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member
 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Abacavir transport and metabolism","Generic Transcription Pathway","Abacavir transmembrane transport","Transcriptional 
regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{CACNA1C,CACNA1D}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{manidipine,89226-50-6,89226506,120092-68-4,120092684,"Manidipine 6300",Artedil,Iperten,"Manidipine (INN)","Manidipine (Manyper)",C35H38N4O6,Franidipine,"CV 4093",CHEMBL312176,MFCD00871291,SMR00350079
3,NCGC00167493-01,NCGC0016749301,NCGC00167493-04,NCGC0016749304,"Manidipine 6300 (INN)",Arted,T0193,T6577,S2481,"Manidipine dihydrochloride",Manidipine}

> <pdid>
PD001137

> <targets>
{"Calcium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{4008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -1.3092   -9.7517    0.0000 O   0  0
   -2.6105  -10.4978    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  8 25  1  0
  6 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18209

> <plate>
PLATE 006

> <well>
D13

> <supplier_cmpd_name>
Icaritin

> <ctcr_id>
11482

> <supplier_cmpd_id>
T3398

> <smiles>
CC(=CCc1c(cc(c2c1oc(c(c2=O)O)c1ccc(cc1)OC)O)O)C

> <pd_targets>
{KDM1A,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Intracellular signaling by second messengers","Platelet homeostasis","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","cG
MP effects","Regulation of PTEN gene transcription"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{Icaritin,118525-40-9,118525409,UNII-UFE666UELY,UNIIUFE666UELY,UFE666UELY,CHEMBL498485,"3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one","3,5,7trihydroxy2(4methoxyphenyl)8(3me
thylbut2enyl)chromen4one",Icartin,Anhydroicaritin;,Icaritin(Anhydroicaritin),MLS006010055,BIDD:ER0021,SCHEMBL4223542,SGN162,>,T3398}

> <pdid>
PD040280

> <targets>
{JAK2,STAT3,Apoptosis,Autophagy}

> <classes>
{Angiogenesis,JAK/STAT signaling,Chromatin/Epigenetic,Stem Cells,Apoptosis,Autophagy}

> <pubchem_cids>
{5318980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 N   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
   -9.0882   -8.2597    0.0000 C   0  0
  -10.3867   -7.5071    0.0000 C   0  0
  -10.3874   -6.0071    0.0000 C   0  0
  -11.6867   -5.2576    0.0000 C   0  0
  -12.9855   -6.0081    0.0000 C   0  0
  -12.9849   -7.5081    0.0000 C   0  0
  -11.6855   -8.2576    0.0000 C   0  0
   -9.0897   -9.7605    0.0000 C   0  0
   -7.7930  -10.5146    0.0000 C   0  0
   -7.7975  -12.0145    0.0000 C   0  0
   -9.0988  -12.7606    0.0000 C   0  0
  -10.3956  -12.0066    0.0000 C   0  0
  -10.3910  -10.5067    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
  9 45  1  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18210

> <plate>
PLATE 006

> <well>
D14

> <supplier_cmpd_name>
Manidipine dihydrochloride

> <ctcr_id>
6604

> <supplier_cmpd_id>
T0193

> <smiles>
COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5)C

> <pd_targets>
{RORC,ABCB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNA1A,CACNB1,CACNB2,CACNB3,CACNB4,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Ion channel","Nuclear receptor",Protease,"Primary active transporter","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Cysteine protease"
,"ATP-binding cassette","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member
 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Abacavir transport and metabolism","Generic Transcription Pathway","Abacavir transmembrane transport","Transcriptional 
regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{CACNA1C,CACNA1D}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{manidipine,89226-50-6,89226506,120092-68-4,120092684,"Manidipine 6300",Artedil,Iperten,"Manidipine (INN)","Manidipine (Manyper)",C35H38N4O6,Franidipine,"CV 4093",CHEMBL312176,MFCD00871291,SMR00350079
3,NCGC00167493-01,NCGC0016749301,NCGC00167493-04,NCGC0016749304,"Manidipine 6300 (INN)",Arted,T0193,T6577,S2481,"Manidipine dihydrochloride",Manidipine}

> <pdid>
PD001137

> <targets>
{"Calcium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{4008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    9.9949    2.8884    0.0000 C   0  0
    9.3803    1.5201    0.0000 C   0  0
    7.8873    1.3671    0.0000 S   0  0
    7.0092    2.5832    0.0000 O   0  0
    8.5012    2.7357    0.0000 O   0  0
    7.2749    0.0036    0.0000 N   0  0
    5.8727   -0.5294    0.0000 C   0  0
    6.4440   -1.8462    0.0000 C   0  0
    7.3224   -3.0632    0.0000 C   0  0
    8.8156   -2.9119    0.0000 C   0  0
   10.3080   -2.7606    0.0000 N   0  0
    7.8079   -1.3985    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  8 12  1  0
 12  6  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 18  1  0
 26 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18211

> <plate>
PLATE 006

> <well>
D15

> <supplier_cmpd_name>
Baricitinib

> <ctcr_id>
6687

> <supplier_cmpd_id>
T2485

> <smiles>
CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34

> <pd_targets>
{JAK2,TYK2,JAK3,AAK1,JAK1,BMP2K,GAK,PTK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase JakA family","Other protein kinase NAK family","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","NAK family","Numb-associated kinase (NAK) family","Janus kina
se (JakA) family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Vesicle-mediated transport",Mitotic,"Cytokine Signaling in Immune system","Membrane Trafficking","Mitotic G1 phase and G1/S transition","Interferon Signaling","Signaling
 by Interleukins","Clathrin-mediated endocytosis","trans-Golgi Network Vesicle Budding","G1 Phase","Interferon alpha/beta signaling","Interleukin-2 family signaling","Cargo recognition for clathrin-me
diated endocytosis","Antiviral mechanism by IFN-stimulated genes","Golgi Associated Vesicle Biogenesis","Cyclin D associated events in G1","Regulation of IFNA signaling","Interleukin-15 signaling","IS
G15 antiviral mechanism","Interleukin-2 signaling"}

> <broad_targets>
{JAK1,JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Baricitinib,1187594-09-7,1187594097,INCB028050,olumiant,LY3009104,"INCB 028050",INCB-028050,UNII-ISP4442I3Y,UNIIISP4442I3Y,"Baricitinib (LY3009104, INCB028050)",LY-3009104,ISP4442I3Y,"LY 3009104","11
87594-09-7 (free base)","1187594097 (free base)","LY3009104 (phosphate);INCB02805",T2485,S2851,"Baricitinib (LY3009104)"}

> <pdid>
PD010550

> <targets>
{JAK}

> <classes>
{}

> <pubchem_cids>
{44205240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18212

> <plate>
PLATE 006

> <well>
D16

> <supplier_cmpd_name>
Pulegone

> <ctcr_id>
12308

> <supplier_cmpd_id>
TCS0102

> <smiles>
CC1CCC(=C(C)C)C(=O)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pulegone,p-Menth-4(8)-en-3-one,pMenth4(8)en3one,(+-)-Pulegone,(+)Pulegone,4(8)-p-Menthen-3-one,4(8)pMenthen3one,89-82-7,89827,15932-80-6,15932806,5-Methyl-2-(1-methylethylidene)cyclohexanone,5Methyl2
(1methylethylidene)cyclohexanone,2-Isopropylidene-5-methylcyclohexanone,2Isopropylidene5methylcyclohexanone,"Cyclohexanone, 5-methyl-2-(1-methylethylidene)-","Cyclohexanone, 5methyl2(1methylethylidene
)",d-p-Menth-4(8)-en-3-one,dpMenth4(8)en3one,1-I,1I,TCS0102}

> <pdid>
PD085564

> <targets>
{L-type calcium channel,Endogenous Metabolite,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{6988}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    9.9949    2.8884    0.0000 C   0  0
    9.3803    1.5201    0.0000 C   0  0
    7.8873    1.3671    0.0000 S   0  0
    7.0092    2.5832    0.0000 O   0  0
    8.5012    2.7357    0.0000 O   0  0
    7.2749    0.0036    0.0000 N   0  0
    5.8727   -0.5294    0.0000 C   0  0
    6.4440   -1.8462    0.0000 C   0  0
    7.3224   -3.0632    0.0000 C   0  0
    8.8156   -2.9119    0.0000 C   0  0
   10.3080   -2.7606    0.0000 N   0  0
    7.8079   -1.3985    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8095   -0.9528    0.0000 O   0  0
   14.1088   -0.2033    0.0000 P   0  0
   15.4080   -0.9528    0.0000 O   0  0
   14.1088    1.2967    0.0000 O   0  0
   14.1088   -1.7033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  8 12  1  0
 12  6  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 18  1  0
 26 22  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18213

> <plate>
PLATE 006

> <well>
D17

> <supplier_cmpd_name>
Baricitinib Phosphate

> <ctcr_id>
202

> <supplier_cmpd_id>
T2360

> <smiles>
CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCB424ANALOGU,"Baricitinib phosphate",1187595-84-1,1187595841,"Baricitinib (phosphate)","Baricitinib phosphate salt","1187595-84-1 (phosphate)","1187595841 (phosphate)",UNII-XIB47S8NNB,UNIIXIB47S8NNB
,XIB47S8NNB,INCB-28050,INCB28050,SCHEMBL871037,DTXSID30657980,SYN1117,C16H17N7O2S.H3PO4,BCP15527,HY-1531,HY1531,T2360,SY-INCB424-Analogue,Baricitinib Phosphate,INCB424-Analogue}

> <pdid>

> <targets>
{JAK,JAK2,JAK1}

> <classes>
{}

> <pubchem_cids>
{44231848}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 N   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.6079  -12.0005    0.0000 C   0  0
   -1.3071  -12.7491    0.0000 C   0  0
   -0.0093  -11.9969    0.0000 O   0  0
   -1.3040  -14.2499    0.0000 N   0  0
   -0.0032  -14.9985    0.0000 C   0  0
    0.0020  -16.4985    0.0000 C   0  0
   -1.2944  -17.2531    0.0000 C   0  0
    1.3037  -17.2441    0.0000 C   0  0
    2.6001  -16.4896    0.0000 C   0  0
    2.5950  -14.9896    0.0000 C   0  0
    1.2933  -14.2441    0.0000 C   0  0
    1.2882  -12.7441    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18214

> <plate>
PLATE 006

> <well>
D18

> <supplier_cmpd_name>
Ranolazine

> <ctcr_id>
6856

> <supplier_cmpd_id>
T6633

> <smiles>
COc1ccccc1OCC(O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C

> <pd_targets>
{BLM,NPSR1,PMP22,LMNA,SCN5A,KCNH2,SCN4A,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4B,SCN7A,SCN8A,SCN9A,KCNJ12,KCNJ14,KCNJ2,KCNJ4,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,
ADRA1A,ADRA1B,ADRA1D,ADRB1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel",Kinase,"Peptide receptor (family A GPCR)","Vo
ltage-gated sodium channel","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","AGC protein kinase group","Voltage-gated potassium
 channel","Monoamine receptor","Neuropeptide receptor","AGC protein kinase PKC family","Adrenergic receptor","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Neuropeptide S receptor","Voltage-gated sodium channels","Potassium channels",Adrenoceptors,"Voltage-gated potassi
um channels"}

> <pathway_reactome>
{"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Muscle contraction","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Cardiac conduction","Homolog
y Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Axon guidance","Phase 3 - rapid repolarisation","HDR through Homologous Recombinat
ion (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","L1CAM interactions","HDR through Homologous Recombination (HRR)","Anti-inflammat
ory response favouring Leishmania parasite infection","Mitotic Anaphase","Interaction between L1 and Ankyrins","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokine
s production","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RANOLAZINE,95635-55-5,95635555,Ranexa,CVT-303,CVT303,"Ranolazine (Ranexa)",RS-43285-003,RS43285003,142387-99-3,142387993,CHEBI:87690,C24H33N3O4,"CVT 303",NCGC00015897-02,NCGC0001589702,DSSTox_CID_251
96,DSSToxCID25196,DSSTox-CID-25196,"DSSTox CID 25196",DSSTox_RID_80743,DSSToxRID80743,DSSTox-RID-80743,"DSSTox RID 80743",DSSTox_GSID_45196,DSSToxGSID45196,DSSTox-GSID-45196,"DSSTox GSID 45196",(-)-Ra
nolazine,()Ranolazine,Ran4,Latixa,"RAN D",(+-)-Ranolazine,(+)Ranolazine,CAS-9563,CAS9563,T6633,1505366,Prestw-1092,Ranolazine}

> <pdid>
PD010150

> <targets>
{}

> <classes>
{antiischemic,antianginal}

> <pubchem_cids>
{56959}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6873    0.7202    0.0000 C   0  0
  -12.9891    1.4654    0.0000 O   0  0
  -11.6824   -0.7798    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 N   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.0902   -2.7593    0.0000 C   0  0
   -6.3514   -1.4538    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 26 31  2  0
 31 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18215

> <plate>
PLATE 006

> <well>
D19

> <supplier_cmpd_name>
Cerdulatinib

> <ctcr_id>
11527

> <supplier_cmpd_id>
T2487

> <smiles>
CCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Nc1ncc(C(=O)N)c(NC2CC2)n1

> <pd_targets>
{CSF1R,JAK3,JAK2,JAK1,NUAK1,TYK2,SYK,MAP3K9,STK4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","STE protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kin
ase JakA family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","TKL protein kinase MLK family","STE protein kinase STE20 family","CAMK protein kinase NuaK subfamily","TKL pro
tein kinase MLK subfamily","STE protein kinase MST subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","TK: Tyrosine kinase","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","Mixed Line
age Kinase (MLK) family","MST subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","Syk family","MLK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"Signal Transduction","RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Infectious disease","Sign
aling by Hippo","Generic Transcription Pathway","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interferon Signaling","Leishmania infection","Transcriptional Regulation by VENTX","
Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Transcriptional Regulation by TP53","Interferon alpha/beta signaling","Leishmania parasite growth and survival
","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","Regulation of TP53 Activity","Regulation of IFNA signaling","Anti-inflammatory response favouring Leishmani
a parasite infection","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{SYK}

> <broad_moa>
{"JAK inhibitor","SYK inhibitor"}

> <synonyms>
{Cerdulatinib,1198300-79-6,1198300796,PRT062070,"Cerdulatinib (PRT062070)",UNII-D1LXQ45S1O,UNIID1LXQ45S1O,D1LXQ45S1O,CHEMBL4116008,"PRT 062070",PRT-062070,"Cerdulatinib (INN)",SCHEMBL736734,GTPL8957,B
CP10681,EX-A2143,EXA2143,PRT-2070,PRT2070,BDBM50468574,NSC800071,NSC825827,AKOS026750,T2487}

> <pdid>
PD012477

> <targets>
{JAK,JAK1,JAKs,Syk}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{44595079}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1886    6.0105    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18216

> <plate>
PLATE 006

> <well>
D20

> <supplier_cmpd_name>
(S)-Amlodipine Besylate (103129-82-4(free base))

> <ctcr_id>
4538

> <supplier_cmpd_id>
T4284

> <smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C

> <pd_targets>
{CACNA1C,CACNA1D,CACNA1F,CACNA1S,NOS3,NOS2,FFP,NR1I2,RORC,CYP3A4,KCNK2,ABCB11,ADRA1B,ADRA1D,ADRA1A,ADRA2A,ADRA2C,HTR6,SLC6A3,ABCB1,CACNA1B,CACNB1,CACNA2D3,CA1,SMPD1,CACNA1I}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel","Voltage-gated calcium channel","Transcription factor",Transporter,"Membrane receptor",Transferase,"Nuclear receptor","Cytochrome P450","Primary activ
e transporter","Family A G protein-coupled receptor","Electrochemical transporter",Lyase,Hydrolase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Potassium channels","ATP-binding c
assette","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 f
amily 3A","Two-pore domain potassium channel","ABCB subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone
 receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","L-Arginine turnover","Voltage-gated calcium channels","Nitric oxide synthases",Receptors,Transporters,"Nuclear hormone receptors","Cytochrome P450
","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superfamily of solute carriers","Carbonic anhydrases","Ceramide turnover","1I. Vitamin D receptor-like receptors","1F. Re
tinoic acid-related orphans","CYP3 family","Potassium channels","ABCB subfamily",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Sphingomyelin phosphodiestera
se","Two P domain potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by VEGF","Infection with My
cobacterium tuberculosis","NCAM signaling for neurite out-growth","VEGFA-VEGFR2 Pathway","Response of Mtb to phagocytosis","NCAM1 interactions","VEGFR2 mediated vascular permeability","Suppression of 
phagosomal maturation","Inhibition of nitric oxide production","Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Neuronal System","Immune System","Post-translational protein modif
ication","RNA Polymerase II Transcription","Metabolism of lipids","Potassium Channels","Signaling by GPCR","Disorders of transmembrane transporters","Abacavir transport and metabolism","Transmission a
cross Chemical Synapses","Cytokine Signaling in Immune system",SUMOylation,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tandem pore domain potassium cha
nnels","Metabolism of steroids","GPCR ligand binding","Leishmania infection","SLC transporter disorders","Abacavir transmembrane transport","Presynaptic depolarization and calcium channel opening","Si
gnaling by Interleukins","Sphingolipid metabolism","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","TWIK related potassium channel 
(TREK)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Interle
ukin-12 family signaling","Glycosphingolipid metabolism","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Synthesis of bile aci
ds and bile salts","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","Biosynthesis of maresin-like SPMs","Synthesis of bi
le acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 s
timulation"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{RESTW121,amlodipine,88150-42-9,88150429,Norvasc,"AMLODIPINE BASE",Amlodipino,Amlodipinum,Caduet,Istin,"Amlodipine Free Base","Amlodipine besilate",Amvaz,Amlodis,CHEBI:2668,"Norvasc (TN)",Amlocard,Cor
oval,Lipinox,UK-4834011,UK4834011,Amlor,"Amlodipinum (Latin)",Amlodipin,T4284,T1385,S1905,Prestw-1219,"(S)-Amlodipine Besylate (103129-82-4(free base))",Amlodipine,Amlodipine,"Amlodipine (Norvasc)"}

> <pdid>
PD008989

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    2.4994   -8.4432    0.0000 C   0  0
    3.7985   -7.6931    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2606    0.0000 C   0  0
    7.7840    6.0157    0.0000 C   0  0
    7.7817    7.5157    0.0000 C   0  0
    9.0795    8.2678    0.0000 C   0  0
   10.3797    7.5199    0.0000 C   0  0
   11.6783    8.2724    0.0000 C   0  0
   12.9761    9.0245    0.0000 N   0  0
   10.3822    6.0199    0.0000 N   0  0
    9.0843    5.2678    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
 10 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  9  1  0
 30 31  2  0
 31  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18217

> <plate>
PLATE 006

> <well>
D21

> <supplier_cmpd_name>
GLPG0634 analogue

> <ctcr_id>
12309

> <supplier_cmpd_id>
T3076

> <smiles>
O=C(C1CC1)Nc1nn2c(c3ccc(OCc4ccc(C#N)nc4)cc3)cccc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GLPG0634 analog","GLPG0634 analogue",GLPG0634-analogue,GLPG0634analogue,SCHEMBL2237596,EX-A682,EXA682,BDBM294916,AOB87726,BCP07939,2431AH,MFCD26406012,s7137,ZINC68200690,AKOS027322791,CS-3293,CS3293
,NCGC00386400-04,NCGC0038640004,"US10112907, Example 00027",AC-30937,AC30937,HY-13961,HY13961,J-69,J69,T3076}

> <pdid>
PD099061

> <targets>
{JAK1,JAK2,JAK3}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{44602526}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18218

> <plate>
PLATE 006

> <well>
D22

> <supplier_cmpd_name>
Fenofibrate

> <ctcr_id>
979

> <supplier_cmpd_id>
T1149

> <smiles>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <pd_targets>
{FABP1,LMNA,TSHR,MAPK1,CYP2C9,NFO,KMT2A,MEN1,BLM,CYP3A4,PPARA,PPARG,FTL,CYP2C19,ABCB11,FABP2,TDP1,FFP,MAPT,CHRM1,ATM,PMP22,RORC,HPGD,USP2,NPSR1,CYP1A2,ADRB3,MTOR,HTR2C,SLC6A3,HTR2A,ADORA3,SLC6A2,DRD3,
ACHE,MMP25,NR1I2}

> <pathway_gtopdb>
{"Auxiliary transport protein",Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,"Other cytosolic protein","Fatty acid
 binding protein family",Protease,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor","Primary active transporter",Transferase,"Electrochemical transport
er","Cysteine protease","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","ATP-binding casset
te","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinas
e group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","ABCB subfamily","Monoamine receptor","Atypical protein kinase group","Nuclear hormone r
eceptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Metallo protea
se MAM clan","Nuclear hormone receptor subfamily 1 group I","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfa
mily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfami
ly 1 group F member 3","Cysteine protease C19 family","Neuropeptide receptor","Cytochrome P450 1A1","Adrenergic receptor","Serotonin receptor","Adenosine receptor","Dopamine receptor","Metallo proteas
e M10A subfamily","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Fatty acid-binding proteins","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","ATP-binding ca
ssette transporter family","Eicosanoid turnover","Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK
,GSK3,"CLK families","CYP2 family: drug metabolising subset","CYP3 family","1C. Peroxisome proliferator-activated receptors","ABCB subfamily","Acetylcholine receptors (muscarinic)",Atypical,"1F. Retin
oic acid-related orphans","Prostaglandin synthases","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CYP1 family",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transport
er family","Adenosine receptors","Dopamine receptors","MA: Metallo (M) Peptidases","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' k
inase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","M10: Matrix metallopeptidase","ERK subfamily","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","DNA Repair","Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System","Signal Transduction","Developmental Biology","Extracellu
lar matrix organization","Metabolism of proteins","Metabolism of lipids",Mitotic,"Infectious disease","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II
 Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Signaling by GPCR","Cell Cycle Checkpoints","Nervous system development","Disorders of transmembrane transporters","Degr
adation of the extracellular matrix","Post-translational protein modification","Regulation of lipid metabolism by PPARalpha","M Phase","Leishmania infection","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesi
cle Budding","Triglyceride metabolism","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","G1/S DNA Damage Checkpoints","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","Phospholipid metabolism","Activation of Matrix Metalloproteinases",SUMOylation,"PPARA activates gene expression","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HR
R) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogen
esis","Bile acid and bile salt metabolism","Triglyceride catabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkp
oint","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)
","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on pla
sma membrane",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Synthesis of
 bile acids and bile salts","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","Biosynt
hesis of D-series resolvins","Regulation of TP53 Activity","Nucleotide-like (purinergic) receptors","Synthesis of PC","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","ADORA
2B mediated anti-inflammatory cytokines production","MAP kinase activation","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Regulation of TP53 Expression and Degradation","Ar
omatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Adenosine P1 receptors","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuc
lear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{MMP25,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{fenofibrate,49562-28-9,49562289,Procetofen,Lipantil,Tricor,Lipanthyl,Fenobrate,Lipidil,Secalip,Antara,Finofibrate,Lipoclar,Lipofene,Proctofene,Triglide,Fenogal,Lipirex,Sedufen,Elasterin,Fenoglide,Fen
otard,Protolipan,Ankebin,Lipidex,Lipifen,Lipofen,Lip,T1149,SAM002264613,1501010,Prestw-275,Fenofibrate,CPD000058299,FENOFIBRATE}

> <pdid>
PD001506

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{3339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -7.7858   -6.0150    0.0000 N   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18219

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
Sulfamerazine

> <ctcr_id>
2811

> <supplier_cmpd_id>
T0913

> <smiles>
Cc1ccnc(N[S](=O)(=O)c2ccc(N)cc2)n1

> <pd_targets>
{AMPC,MAPT,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfamerazine,127-79-7,127797,Sulphamerazine,Sulfamerazin,Sulfamethyldiazine,Cremomerazine,Methylsulfazine,Sulfameradine,Mebacid,Mesulfa,Metilsulfadiazin,2-Sulfa-4-methylpyrimidine,2Sulfa4methylpyrim
idine,Methylpyrimal,Metilsulfazin,Sulfamerazina,Sulfamerazinum,Kelamerazi,T0913,1500547,Prestw-694,Sulfamerazine,SULFAMERAZINE}

> <pdid>
PD001749

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18220

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
Sinomenine hydrochloride

> <ctcr_id>
3742

> <supplier_cmpd_id>
T2921

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1990   -1.5062    0.0000 C   0  0
   -5.3394   -2.9868    0.0000 C   0  0
   -6.8072   -3.2961    0.0000 N   0  0
   -7.5550   -1.9958    0.0000 C   0  0
   -6.5493   -0.8828    0.0000 C   0  0
   -7.4218   -4.6625    0.0000 C   0  0
   -6.5444   -5.8791    0.0000 O   0  0
   -8.9149   -4.8147    0.0000 N   0  0
   -9.5306   -6.1834    0.0000 C   0  0
  -11.0236   -6.3355    0.0000 C   0  0
  -11.6393   -7.7043    0.0000 C   0  0
  -13.1324   -7.8564    0.0000 C   0  0
  -13.7477   -9.2244    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2044    2.9940    0.0000 C   0  0
   -6.4184    3.8531    0.0000 S   0  0
   -5.9558    5.2799    0.0000 C   0  0
   -4.4558    5.2809    0.0000 C   0  0
   -3.9914    3.8546    0.0000 C   0  0
   -6.8347    6.4933    0.0000 N   0  3
   -6.2235    7.8631    0.0000 O   0  0
   -8.3267    6.3382    0.0000 O   0  5
    2.5981   -1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
  1 32  1  0
M  CHG  2  29   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18221

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
SR9011

> <ctcr_id>
11493

> <supplier_cmpd_id>
T3688

> <smiles>
c1(ccc(cc1)CN(CC1CN(CC1)C(=O)NCCCCC)Cc1sc(cc1)[N+](=O)[O-])Cl

> <pd_targets>
{NR1H3,NR1D1,NR1D2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group D","Nuclear hormone recepto
r subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group D member 1","Nuclear hormone receptor subfamily 1 group D member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1D. Rev-Erb receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR9011,SR-9011,1379686-29-9,1379686299,CHEMBL1961797,GTPL8900,BDBM50366239,CS-4668,CS4668,DB14014,SB19005,"SR 9011",NCGC00347956-01,NCGC0034795601,AK547296,AS-55867,AS55867,HY-16988,HY16988,Q15410183
,T3688}

> <pdid>
PD046925

> <targets>
{Rev-ErbB¦Á,Rev-ErbB¦Â,Others}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{57394021}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    3.8856   -8.2573    0.0000 O   0  0
    3.8804   -9.7573    0.0000 C   0  0  2  0  0  0
    5.1769  -10.5118    0.0000 C   0  0  1  0  0  0
    6.4785   -9.7663    0.0000 C   0  0  2  0  0  0
    6.4837   -8.2663    0.0000 C   0  0  2  0  0  0
    7.7853   -7.5208    0.0000 O   0  0
    7.7741  -10.5239    0.0000 O   0  0
    7.7668  -12.0247    0.0000 C   0  0  2  0  0  0
    6.4626  -12.7658    0.0000 O   0  0
    6.4522  -14.2657    0.0000 C   0  0  2  0  0  0
    7.7460  -15.0247    0.0000 C   0  0  1  0  0  0
    9.0502  -14.2837    0.0000 C   0  0  2  0  0  0
    9.0606  -12.7837    0.0000 C   0  0  1  0  0  0
   10.3648  -12.0427    0.0000 O   0  0
   10.3440  -15.0426    0.0000 O   0  0
    7.7357  -16.5247    0.0000 O   0  0
    5.1480  -15.0067    0.0000 C   0  0
    5.1717  -12.0118    0.0000 O   0  0
    2.5766  -10.5006    0.0000 O   0  0
    1.2805   -9.7438    0.0000 C   0  0
   -0.0234  -10.4871    0.0000 C   0  0
   -1.3195   -9.7303    0.0000 C   0  0
   -2.6237  -10.4713    0.0000 C   0  0
   -3.9175   -9.7123    0.0000 C   0  0
   -3.9072   -8.2123    0.0000 C   0  0
   -2.6030   -7.4713    0.0000 C   0  0
   -1.3092   -8.2303    0.0000 C   0  0
   -5.2010   -7.4534    0.0000 O   0  0
   -5.2217  -10.4533    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  1 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 19 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 27 30  1  6
 26 31  1  1
 25 32  1  6
 18 33  1  1
 17 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 39 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18222

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
Isoacteoside

> <ctcr_id>
12310

> <supplier_cmpd_id>
T3892

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)O)O

> <pd_targets>
{MMP2,MMP13,MMP12,MMP3,MMP9}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Extracellular matrix organization","Signal Transduction","Nervous system development","RNA Polymerase II Transcription","Degradation of the 
extracellular matrix","Signaling by GPCR","Axon guidance","Generic Transcription Pathway","Collagen degradation","GPCR downstream signalling","EPH-Ephrin signaling","Transcriptional regulation by RUNX
2","G alpha (q) signalling events","EPH-ephrin mediated repulsion of cells","RUNX2 regulates genes involved in cell migration","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation 
by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoacteoside,61303-13-7,61303137,isoverbascoside,UNII-588LJK42AP,UNII588LJK42AP,588LJK42AP,Isoacetoside,iso-acteoside,isoacteoside,"Acteoside isomer","Verbascoside,(S)",CHEMBL504873,EBD36820,HY-N0022
,HYN0022,BDBM50386896,MFCD06798947,NSC729649,s9128,ZINC49898792,AKOS037514697,CCG-270268,CCG270268,T3892}

> <pdid>
PD012065

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{6476333}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    6.8045   -9.6371    0.0000 C   0  0
    5.3133   -9.7986    0.0000 C   0  0
    4.4265   -8.5878    0.0000 O   0  0
    2.9344   -8.7494    0.0000 C   0  0
    2.3291  -10.1219    0.0000 O   0  0
    2.0491   -7.5407    0.0000 N   0  0
    0.5491   -7.5433    0.0000 C   0  0
    0.0831   -6.1175    0.0000 C   0  0
    1.2951   -5.2556    0.0000 C   0  0
    2.5102   -6.1133    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0035   -3.0031    0.0000 N   0  0
   -0.0046   -1.5023    0.0000 C   0  0
    1.2941   -0.7500    0.0000 C   0  0
    1.2950    0.7500    0.0000 C   0  0
    2.5945    1.4992    0.0000 C   0  0
    3.8931    0.7484    0.0000 C   0  0
    3.8921   -0.7516    0.0000 C   0  0
    2.5926   -1.5008    0.0000 C   0  0
    5.1926    1.4975    0.0000 Cl  0  0
   -1.3021   -3.7554    0.0000 C   0  0
   -2.6034   -3.0076    0.0000 C   0  0
   -3.9548   -3.6286    0.0000 C   0  0
   -4.9585   -2.5139    0.0000 C   0  0
   -4.2085   -1.2149    0.0000 C   0  0
   -2.7413   -1.5267    0.0000 S   0  0
   -4.8151    0.1551    0.0000 N   0  3
   -3.9317    1.3673    0.0000 O   0  0
   -6.3066    0.3145    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18223

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
SR9009

> <ctcr_id>
11492

> <supplier_cmpd_id>
T3685

> <smiles>
CCOC(=O)N1CCC(C1)CN(Cc1ccc(cc1)Cl)Cc1ccc(s1)[N+](=O)[O-]

> <pd_targets>
{NR1H3,NR1D2,NR1D1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group D","Nuclear hormone recepto
r subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group D member 2","Nuclear hormone receptor subfamily 1 group D member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1D. Rev-Erb receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR9009,1379686-30-2,1379686302,SR-9009,"Stenabolic (SR9009)","SR 9009",CHEMBL1961796,GTPL8901,EX-A726,EXA726,BCP16215,BDBM50366238,MFCD29472236,s8692,AKOS027470307,CCG-269102,CCG269102,CS-4669,CS4669
,DB14013,SB19006,NCGC00384202-01,NCGC0038420201,AC-30219,AC30219,AK547297,AS-55859,AS55859,HY-16989,HY16989,J-690150,J690150,Q15410,T3685}

> <pdid>
PD012389

> <targets>
{Rev-ErbB¦Á,Rev-ErbB¦Â}

> <classes>
{Autophagy}

> <pubchem_cids>
{57394020}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 64  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3496   -3.2072    0.0000 O   0  0
    1.3170   -2.2179    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  1  0  0  0
   -9.0940    2.2496    0.0000 C   0  0
   -9.0950    0.7496    0.0000 O   0  0
  -10.3928    3.0000    0.0000 O   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -7.7942    6.0000    0.0000 C   0  0  2  0  0  0
   -9.1113    6.7179    0.0000 C   0  0
   -6.4943    6.7084    0.0000 C   0  0
   -6.4945    8.2084    0.0000 O   0  0
   -5.1942    5.9585    0.0000 O   0  0
   -3.8950    6.7083    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2060   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7907    1.5158    0.0000 O   0  0
    9.0920    0.7680    0.0000 C   0  0  1  0  0  0
   10.3911    1.5180    0.0000 C   0  0  2  0  0  0
   10.3911    3.0180    0.0000 O   0  0
   11.6901    0.7680    0.0000 C   0  0  1  0  0  0
   12.9891    1.5180    0.0000 O   0  0
   11.6901   -0.7320    0.0000 C   0  0  2  0  0  0
   12.9891   -1.4820    0.0000 O   0  0
   10.3911   -1.4820    0.0000 C   0  0  2  0  0  0
    9.0920   -0.7320    0.0000 O   0  0
   10.3942   -2.9828    0.0000 C   0  0
   11.6943   -3.7310    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  6
  5 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 31 30  1  1
 31 18  1  0
 31 32  1  0
 32 14  1  0
 32 33  2  3
 33 34  1  0
 35 34  1  6
 35  4  1  0
 35 12  1  0
  4 36  1  6
  2 37  1  6
  1 38  1  6
 39 38  1  6
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 46 45  1  1
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 46  1  0
 53 55  1  1
 55 56  1  0
 44 57  1  0
 57 58  1  0
 58 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18224

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
Esculentoside A

> <ctcr_id>
12311

> <supplier_cmpd_id>
T3877

> <smiles>
[C@@H]1([C@H](C[C@]2([C@H]([C@@]1(CO)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CC[C@](C)(C(=O)OC)C[C@H]4C3=CC[C@H]21)C)O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL237885,HY-N0632,HYN0632,s9216,AKOS030528255,ZINC169362322,CCG-270513,CCG270513,CS-0009623,CS0009623,T3877,"Esculentoside A"}

> <pdid>
PD087904

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{11657924}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.1212   -6.9101    0.0000 C   0  0
    5.5083   -5.5410    0.0000 C   0  0
    4.0404   -5.2322    0.0000 S   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2496   -3.1278    0.0000 N   0  0
    6.2556   -4.2405    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  4 16  2  0
 16 17  1  0
 17  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18225

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
Sulfamethizole

> <ctcr_id>
633

> <supplier_cmpd_id>
T0754

> <smiles>
Cc1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1

> <pd_targets>
{LMNA,ALDH1A1,RECD,LEF,AMPC,FOLP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase,Protease,Hydrolase,Transferase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Mitotic,"Biological oxidations","Infectious disease","M Phase","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Mitotic Metaphase a
nd Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{RESTW74,sulfamethizole,144-82-1,144821,Sulfamethizol,Rufol,Sulphamethizole,Sulfamethylthiadiazole,Proklar,Sulfamethizolum,Sulfametizol,"4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide","
4AminoN(5methyl1,3,4thiadiazol2yl)benzenesulfonamide",Benzenesulfonamide,4-amino-N-(5-methyl-1,4aminoN(5methyl1,3,4-thiadiazol-2-y,4thiadiazol2y,T0754,1500549,Prestw-742,Sulfamethizole,SULFAMETHIZOLE}

> <pdid>
PD001747

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5328}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18226

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
Indole-3-carbinol

> <ctcr_id>
3059

> <supplier_cmpd_id>
T2947

> <smiles>
OCc1c[nH]c2ccccc12

> <pd_targets>
{AHR,TGR,LEF,AMPC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Protease,Hydrolase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{"Other protein targets","Aryl hydrocarbon receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Upt
ake and function of anthrax toxins","Endogenous sterols"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{NDOLE3CARBINO,Indole-3-carbinol,Indole3carbinol,700-06-1,700061,3-Indolemethanol,3Indolemethanol,INDOLE-3-METHANOL,INDOLE3METHANOL,(1H-Indol-3-yl)methanol,(1HIndol3yl)methanol,1H-indol-3-ylmethanol,1
Hindol3ylmethanol,3-Hydroxymethylindole,3Hydroxymethylindole,1H-Indole-3-methanol,1HIndole3methanol,3-Indolylcarbinol,3Indolylcarbinol,Indinol,3-(Hydroxymethyl)indole,3(Hydroxymethyl)indole,"3-Indole 
methanol","3Indole methanol","Indole 3 carbin",T2947,1505320,INDOLE-3-CARBINOL}

> <pdid>
PD000942

> <targets>
{Aryl Hydrocarbon Receptor,E1/E2/E3 Enzyme,Endogenous Metabolite,NF-ºB}

> <classes>
{antineoplastic,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18227

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
Sulfapyridine

> <ctcr_id>
1631

> <supplier_cmpd_id>
T0767

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2

> <pd_targets>
{CA3,FFP,CA1,CA2,SMN1,AMPC,CA6,NS1,FOLP,SULI}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Lyase,Transferase,Reader,Hydrolase,Protease,"Methyl-lysine/arginine binding protein","Cysteine protease","Tudor domain","Cysteine protease CA clan
","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Metabolism of RNA","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Metabol
ism of non-coding RNA","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","snRNP Assembly","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and prot
ein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"PABA antagonist"}

> <synonyms>
{sulfapyridine,144-83-2,144832,Sulphapyridine,2-Sulfapyridine,2Sulfapyridine,Sulfidin,2-Sulfanilamidopyridine,2Sulfanilamidopyridine,Sulfidine,2-Sulfanilylaminopyridine,2Sulfanilylaminopyridine,Strept
osilpyridine,Coccoclase,Eubasinum,Piridazol,Pyridazol,Eubasin,Haptocil,Plurazol,Relbapiridina,Pyriamid,Septipulm,T0767,1500551,Prestw-762,Sulfapyridine,SULFAPYRIDINE}

> <pdid>
PD001745

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  3
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    8.9978    1.8739    0.0000 Cl  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 13 17  1  0
 11 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
  4 31  1  0
  3 32  1  0
M  CHG  2  16   1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18228

> <plate>
PLATE 006

> <well>
E12

> <supplier_cmpd_name>
Kuromanin chloride

> <ctcr_id>
12312

> <supplier_cmpd_id>
T3406

> <smiles>
c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O.[Cl-]

> <pd_targets>
{DPP4,CD38}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Abscisic acid receptor complex","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of vitamins and cofactors","Incretin synthesis",secretion,"and inactivation","Metabolism of water-soluble vitamins and cof
actors",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Nicotinate metabolism"}

> <broad_targets>
{CD38}

> <broad_moa>
{"ribosyl cyclase inhibitor"}

> <synonyms>
{Asterin,7084-24-4,7084244,"Cyanidin 3-O-glucoside chloride","Cyanidin 3Oglucoside chloride","Kuromanin chloride",Chrysanthemin,"cyanidin-3-o-glucoside chloride","cyanidin3oglucoside chloride",C21H21C
lO11,cyanidin-3-O-glucoside,cyanidin3Oglucoside,"cyanidin 3-O--D-glucoside","cyanidin 3ODglucoside",SCHEMBL440823,HMS3886H22,CCG-269583,CCG269583,FT-0636352,FT0636352,FT-,FT,T3406}

> <pdid>
PD007619

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{12303221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 N   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18229

> <plate>
PLATE 006

> <well>
E13

> <supplier_cmpd_name>
Sulfalen

> <ctcr_id>
10941

> <supplier_cmpd_id>
T0026

> <smiles>
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1

> <pd_targets>
{KMT2A,MEN1,FOLP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"PABA antagonist"}

> <synonyms>
{SULFALENE,152-47-6,152476,Sulfametopyrazine,Sulfamethoxypyrazine,Sulfalen,Sulfamethopyrazine,4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide,4aminoN(3methoxypyrazin2yl)benzenesulfonamide,Kelfizin
e,Longum,Sulfapyrazinemethoxine,Sulfapyrazinemethoxyne,Kelfizin,Kelfizina,Polycidal,Dalysep,Sulfapyr,T0026}

> <pdid>
PD009861

> <targets>
{DHPS}

> <classes>
{Autophagy}

> <pubchem_cids>
{9047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18230

> <plate>
PLATE 006

> <well>
E14

> <supplier_cmpd_name>
JSH-23

> <ctcr_id>
1707

> <supplier_cmpd_id>
T1930

> <smiles>
Cc1ccc(NCCCc2ccccc2)c(N)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{RELA}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{SH2,JSH-23,JSH23,749886-87-1,749886871,"4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine","4MethylN1(3phenylpropyl)benzene1,2diamine","JSH 23","4-Methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine","4Meth
yl1N(3phenylpropyl)benzene1,2diamine","4-Methyl-N1-(3-phenylpropyl)-1,2-phenylenediamine","4MethylN1(3phenylpropyl)1,2phenylenediamine","NF-kappaB Activation Inhibitor II, JSH-23","NFkappaB Activation
 Inhibitor II, JSH23",NFKB-activation-i,NFKBactivationi,T1930,SY-JSH-23,S7351}

> <pdid>
PD010342

> <targets>
{"Nf-kappa nuclear translocation",NF-?B,NF-??B,NF-ºB}

> <classes>
{NF-?B,NF-ºB}

> <pubchem_cids>
{16760588}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 O   0  5
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 15 19  1  0
 19  2  1  0
 19  6  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18231

> <plate>
PLATE 006

> <well>
E15

> <supplier_cmpd_name>
Oxymatrine

> <ctcr_id>
2544

> <supplier_cmpd_id>
T2754

> <smiles>
[O-][N+]12CCCC3CN4C(CCCC4=O)C(CCC1)C23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Oxymatrine,Oxysophoridine,"Sophoridine N-oxide","Sophoridine Noxide",54809-74-4,54809744,16837-52-8,16837528,"Sophoridine, N-oxide","Sophoridine, Noxide",SCHEMBL12994027,NSC142988,NSC-142988,DB-05031
9,DB050319,FT-0690482,FT0690482,T2754,S2338}

> <pdid>
PD001185

> <targets>
{Others,Apoptosis,TGF-beta/Smad}

> <classes>
{Others,Apoptosis,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{285670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0  2  0  0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0  2  0  0  0
   -7.7930    2.9911    0.0000 C   0  0
   -7.7885    1.4911    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0  1  0  0  0
   -7.7986    5.9942    0.0000 O   0  0
   -5.2005    5.9983    0.0000 C   0  0  2  0  0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0  1  0  0  0
   -2.6033    6.0056    0.0000 O   0  0
   -2.6079    7.5064    0.0000 C   0  0  2  0  0  0
   -3.9108    8.2499    0.0000 O   0  0
   -3.9184    9.7499    0.0000 C   0  0  2  0  0  0
   -5.2235   10.4910    0.0000 C   0  0
   -6.5183    9.7321    0.0000 O   0  0
   -7.8234   10.4732    0.0000 C   0  0
   -7.8336   11.9732    0.0000 O   0  0
   -9.1182    9.7144    0.0000 C   0  0
  -10.4233   10.4555    0.0000 C   0  0
  -11.7182    9.6966    0.0000 C   0  0
  -13.0236   10.4354    0.0000 C   0  0
  -14.3162    9.6744    0.0000 C   0  0
  -14.3034    8.1744    0.0000 C   0  0
  -15.5960    7.4133    0.0000 O   0  0
  -12.9980    7.4355    0.0000 C   0  0
  -12.9821    5.9348    0.0000 O   0  0
  -11.6756    5.1978    0.0000 C   0  0
  -11.7054    8.1966    0.0000 C   0  0
   -2.6232   10.5065    0.0000 C   0  0  1  0  0  0
   -2.6308   12.0065    0.0000 O   0  0
   -1.3203    9.7631    0.0000 C   0  0  2  0  0  0
   -0.0251   10.5197    0.0000 O   0  0
   -1.3127    8.2631    0.0000 C   0  0  1  0  0  0
   -0.0098    7.5198    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  8  2  3
 22 15  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 22  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  2  0
 50 42  1  0
 35 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 33  1  0
 55 56  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18232

> <plate>
PLATE 006

> <well>
E16

> <supplier_cmpd_name>
6'''-Feruloylspinosin

> <ctcr_id>
12313

> <supplier_cmpd_id>
T5S2228

> <smiles>
Oc1ccc(cc1)C=3Oc2cc(OC)c(c(O)c2C(=O)C=3)[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]5O[C@H](COC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'''FERULOYLSPINOSI,6'''-Feruloylspinosin,6'''Feruloylspinosin,6?-Feruloylspinosin,6?Feruloylspinosin,77690-92-7,77690927,6''-Feruloylspinosin,6''Feruloylspinosin,"6'''- Feruloylspinosin","6''' Ferulo
ylspinosin",HY-N2160,HYN2160,ZINC95627961,AKOS037514914,CS-0019460,CS0019460,C17836,T5S2228}

> <pdid>
PD087602

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{21597353}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4855   -9.7649    0.0000 C   0  0
   -7.7845  -10.5149    0.0000 C   0  0
   -9.0836   -9.7649    0.0000 C   0  0
   -9.0836   -8.2649    0.0000 C   0  0
   -7.7846   -7.5149    0.0000 N   0  0
   -6.4920   -5.2655    0.0000 C   0  0
   -6.4986   -3.7646    0.0000 C   0  0
   -7.7994   -3.0177    0.0000 C   0  0
   -7.8030   -1.5177    0.0000 C   0  0
   -6.5058   -0.7646    0.0000 C   0  0
   -5.2050   -1.5114    0.0000 C   0  0
   -5.2014   -3.0114    0.0000 N   0  0
   -1.2956   -3.7547    0.0000 C   0  0
   -1.2951   -5.2556    0.0000 C   0  0
    0.0026   -6.0079    0.0000 C   0  0
    0.0001   -7.5079    0.0000 C   0  0
   -1.3003   -8.2557    0.0000 C   0  0
   -2.5980   -7.5034    0.0000 C   0  0
   -2.5954   -6.0034    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18233

> <plate>
PLATE 006

> <well>
E17

> <supplier_cmpd_name>
TPEN

> <ctcr_id>
12314

> <supplier_cmpd_id>
T3952

> <smiles>
c1ccnc(c1)CN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1

> <pd_targets>
{MAPT}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TPEN,16858-02-9,16858029,"N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine","N,N,N',N'Tetrakis(2pyridylmethyl)ethylenediamine",TPEDA,"N1,N1,N2,N2-Tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine","N1
,N1,N2,N2Tetrakis(pyridin2ylmethyl)ethane1,2diamine",UNII-R9PTU1U29I,UNIIR9PTU1U29I,"N,N,N',N'-tetrakis(2-pyridylmethyl)ethane-1,2-diamine","N,N,N',N'tetrakis(2pyridylmethyl)ethane1,2diamine",1,2-Etha
nediamine,2Ethanediamine,N,N',N'-tetrakis(2-p,N'tetrakis(2p,T3952}

> <pdid>
PD021426

> <targets>
{Autophagy,Apoptosis,Reactive Oxygen Species}

> <classes>
{Autophagy,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5519}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 58  0  0  0  0            999 V2000
    3.8919   -5.2525    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.6753   -1.2463    0.0000 C   0  0
    7.6396   -2.3953    0.0000 C   0  0
    9.1168   -2.1348    0.0000 C   0  0
    9.6298   -0.7253    0.0000 C   0  0
    8.6656    0.4238    0.0000 C   0  0
    7.1884    0.1633    0.0000 C   0  0
   11.1070   -0.4648    0.0000 O   0  0
    7.1266   -3.8049    0.0000 O   0  0
    3.9046    0.7483    0.0000 C   0  0
    2.6081    1.5027    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2143    2.9948    0.0000 C   0  0
    6.5172    3.7382    0.0000 C   0  0
    7.8124    2.9816    0.0000 C   0  0
    7.8047    1.4816    0.0000 C   0  0
    6.5019    0.7382    0.0000 C   0  0
    9.1152    3.7250    0.0000 O   0  0
    3.9191    3.7514    0.0000 O   0  0
    1.1208   -1.2398    0.0000 C   0  0
    0.6077    0.1698    0.0000 C   0  0
   -0.8695    0.4302    0.0000 C   0  0
   -1.8336   -0.7188    0.0000 C   0  0
   -1.3206   -2.1284    0.0000 C   0  0
    0.1566   -2.3888    0.0000 C   0  0
    0.6696   -3.7984    0.0000 O   0  0
   -2.2848   -3.2774    0.0000 C   0  0
   -1.7718   -4.6870    0.0000 O   0  0
   -3.7620   -3.0170    0.0000 C   0  0
   -4.2750   -1.6074    0.0000 C   0  0
   -3.3109   -0.4584    0.0000 O   0  0
   -5.7632   -1.6558    0.0000 C   0  0
   -6.1767   -3.0977    0.0000 C   0  0
   -4.9331   -3.9365    0.0000 O   0  0
   -7.6310   -3.4610    0.0000 C   0  0
   -8.6730   -2.3820    0.0000 C   0  0
   -8.2595   -0.9401    0.0000 C   0  0
   -6.8041   -0.5772    0.0000 C   0  0
  -10.1284   -2.7449    0.0000 O   0  0
   -4.8840   -0.2387    0.0000 C   0  0
   -6.3763   -0.0791    0.0000 C   0  0
   -6.9852    1.2927    0.0000 C   0  0
   -8.4767    1.4521    0.0000 C   0  0
   -6.1017    2.5049    0.0000 C   0  0
   -3.3974   -4.4720    0.0000 O   0  0
    1.5719    1.3188    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  9 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 19 25  1  0
  4 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 29  1  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 35  1  0
 39 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 38  1  0
 42 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 48 50  1  0
 35 51  1  0
 27 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18234

> <plate>
PLATE 006

> <well>
E18

> <supplier_cmpd_name>
Sanggenone C

> <ctcr_id>
12315

> <supplier_cmpd_id>
T4S1615

> <smiles>
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C5C(=C4O)C(=O)C6(C(O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O)O

> <pd_targets>
{PTPN1,EPAS1,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","RNA Polymerase II Transcription","Cellular responses to stress","Generic Transcription Pathway","Cellular response to hypox
ia","Transcriptional Regulation by MECP2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sanggenone C","Sanggenone D",80651-76-9,80651769,FT-0689371,FT0689371,T4S1615}

> <pdid>
PD098574

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{3519902}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.6003   -1.4977    0.0000 O   0  0
    3.8983   -0.7459    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6130    7.4957    0.0000 O   0  0
   -1.3147    8.2488    0.0000 C   0  0
   -1.3147    9.7488    0.0000 C   0  0
   -2.6128   10.5020    0.0000 C   0  0
   -3.9132    9.7543    0.0000 O   0  0
   -2.6107   12.0028    0.0000 N   0  0
   -3.9081   12.7555    0.0000 C   0  0
   -0.0156   10.4988    0.0000 C   0  0
    1.2834    9.7488    0.0000 C   0  0
    1.2834    8.2488    0.0000 C   0  0
   -0.0156    7.4988    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -5.2089    5.9859    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 21 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18235

> <plate>
PLATE 006

> <well>
E19

> <supplier_cmpd_name>
SBI-0206965

> <ctcr_id>
11412

> <supplier_cmpd_id>
T2128

> <smiles>
O(C)c1cc(Nc2nc(Oc3c(C(=O)NC)cccc3)c(cn2)Br)cc(c1OC)OC

> <pd_targets>
{ULK1,ULK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BI020696,SBI-0206965,SBI0206965,1884220-36-3,1884220363,Sbi0206965,"2-(5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl)oxy-N-methylbenzamide","2(5bromo2(3,4,5trimethoxyanilino)pyrimidin4yl)oxyNmeth
ylbenzamide",EDJ,CHEMBL4128069,SCHEMBL17544844,GTPL11339,EX-A747,EXA747,BDBM379177,BCP23859,BCP29511,"US10266549, Example 88",MFCD29472244,NSC784816,s,T2128}

> <pdid>
PD017271

> <targets>
{ULK1}

> <classes>
{Autophagy}

> <pubchem_cids>
{92044402}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 53 57  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -0.0934   -6.1101    0.0000 O   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 C   0  0  2  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  1  0  0  0
   -3.4697   -5.7954    0.0000 O   0  0
   -1.4252   -8.8971    0.0000 O   0  0
   -3.5336   -7.3575    0.0000 C   0  0
   -3.9407   -6.4441    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
  -11.6975   -0.7387    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8007    1.4864    0.0000 C   0  0
    9.0971    0.7320    0.0000 C   0  0
    9.0919   -0.7680    0.0000 C   0  0
    7.7903   -1.5135    0.0000 C   0  0
    6.4939   -0.7591    0.0000 C   0  0
   10.3884   -1.5225    0.0000 O   0  0
   10.3987    1.4775    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  1
 12 15  1  1
 12 16  1  0
 16 17  1  0
  5 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
  4 31  1  6
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  6
 36 39  1  6
 35 40  1  1
 34 41  1  6
  3 42  1  1
  2 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 48 53  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18236

> <plate>
PLATE 006

> <well>
E20

> <supplier_cmpd_name>
Forsythoside B

> <ctcr_id>
12316

> <supplier_cmpd_id>
T3893

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1OC[C@]([C@H]1O)(O)CO)OC(=O)/C=C/c1cc(c(cc1)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)O)O

> <pd_targets>
{TRPV3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Forsythoside B",81525-13-5,81525135,Forsythoside-B,ForsythosideB,MEGxp0_000314,MEGxp0000314,MEGxp0-000314,"MEGxp0 000314",ACon1_000521,ACon1000521,ACon1-000521,"ACon1 000521",GTPL10303,HMS3886D20,HY
-N0029,HYN0029,C34H44O19,s9184,ZINC85645325,AKOS027250812,CCG-270442,CCG270442,CS-6503,CS6503,MCULE-4364534872,MCULE4364534872,NCGC00169000-01,NCGC0016900001,AS-56592,AS56592,AT-36636,AT36636,N2495,Y0
083,T3893}

> <pdid>
PD065158

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{23928102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 69  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5829    3.7318    0.0000 C   0  0
  -13.0909    3.8866    0.0000 O   0  0
  -17.5676    3.4212    0.0000 O   0  0
  -16.9553    4.7914    0.0000 C   0  0
  -17.8327    6.0080    0.0000 C   0  0
  -17.2179    7.3762    0.0000 C   0  0
  -15.7256    7.5279    0.0000 C   0  0
  -14.8481    6.3114    0.0000 C   0  0
  -15.4629    4.9431    0.0000 O   0  0
  -13.3558    6.4630    0.0000 C   0  0
  -15.1108    8.8961    0.0000 O   0  0
  -18.0954    8.5928    0.0000 O   0  0
  -19.3250    5.8564    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0296   -1.7485    0.0000 O   0  0
  -18.5224   -1.9032    0.0000 C   0  0
  -19.1374   -3.2714    0.0000 C   0  0
  -20.6297   -3.4230    0.0000 C   0  0
  -21.5072   -2.2064    0.0000 C   0  0
  -20.8923   -0.8382    0.0000 C   0  0
  -19.4000   -0.6866    0.0000 O   0  0
  -21.7698    0.3784    0.0000 C   0  0
  -22.9995   -2.3580    0.0000 O   0  0
  -21.2446   -4.7912    0.0000 O   0  0
  -18.2600   -4.4880    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 36 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 48 56  1  0
 20 57  1  0
 12 58  1  0
  6 59  1  0
  5 60  1  0
 60 61  1  0
 61  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18237

> <plate>
PLATE 006

> <well>
E21

> <supplier_cmpd_name>
Dioscin

> <ctcr_id>
7827

> <supplier_cmpd_id>
T6473

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{905760,19057-60-4,19057604,CHEMBL4303704,SW222232-1,SW2222321,BRD-K37723606-001-01-5,BRDK37723606001015,T3895,T6473,S2379,"Polyphyllin I",Dioscin}

> <pdid>
PD012045

> <targets>
{Akt,Apoptosis,Autophagy,JNK,mTOR,PDK-1}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.1713    3.7525    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.0321    7.2358    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9671    7.8630    0.0000 O   0  0
    9.5094    5.3224    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    3.1758   -2.6407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 24  1  0
 30 31  1  0
 30 32  1  0
 25 33  1  0
 22 34  1  0
 16 35  1  0
 15 36  1  0
 14 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18238

> <plate>
PLATE 006

> <well>
E22

> <supplier_cmpd_name>
Ganoderic acid A

> <ctcr_id>
12317

> <supplier_cmpd_id>
T6S1141

> <smiles>
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O

> <pd_targets>
{TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"Ganoderic acid A",81907-62-2,81907622,GA?A,BCP13011,9436AF,"7beta,15alpha-Dihydroxy-3,11,23-trioxo-5alpha-lanost-8-en-26-oic acid","7beta,15alphaDihydroxy3,11,23trioxo5alphalanost8en26oic acid",T6S1
141}

> <pdid>
PD078307

> <targets>
{NF-¦ÊB,Apoptosis,Autophagy,Endogenous Metabolite}

> <classes>
{NF-¦ªb,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{14109402}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    5.1009    2.6017    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 N   0  0
    1.3199   -9.7482    0.0000 C   0  0
    2.6227  -10.4916    0.0000 C   0  0
    3.9180   -9.7351    0.0000 S   0  0
    3.8901  -11.2348    0.0000 O   0  0
    5.1951   -8.9483    0.0000 O   0  0
    3.9104   -8.2351    0.0000 C   0  0
    2.6076   -7.4917    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.5617    2.0571    0.0000 C   0  0
    8.5617    0.5571    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 17  1  0
 15 25  1  0
 25 26  2  0
 26 12  1  0
  7 27  2  0
 27  4  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18239

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
Filgotinib

> <ctcr_id>
11530

> <supplier_cmpd_id>
T1929

> <smiles>
O=C(Nc1nn2c(cccc2c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1)C1CC1

> <pd_targets>
{JAK1,GSC2,JAK2,TYK2,FLT4,CSF1R,JAK3,FLT3,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Voltage-gated potassium channel","Tyrosine 
protein kinase JakA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kin
ases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor f
amily"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Gene expression (Transcription)","Muscle contraction","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","Cardiac conduction","Interferon Signaling","Mitotic G1 phase and G1/S transition","Signaling by VEGF","Generic Transcription Pathway","Signaling by Interleukins","Signalin
g by Insulin receptor","Phase 3 - rapid repolarisation","Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","VEGF ligand-receptor interactions","Transcriptional 
Regulation by VENTX","Interleukin-2 family signaling","Insulin receptor signalling cascade","ISG15 antiviral mechanism","Cyclin D associated events in G1","Regulation of IFNA signaling","VEGF binds to
 VEGFR leading to receptor dimerization","Interleukin-15 signaling","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{JAK1,JAK2,JAK3,TYK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{SCHEMBL253559,"Filgotinib pound GLPG0643)","GS-6034 FREE BASE","GS6034 FREE BASE",1206101-20-3,1206101203,Filgotinib,GLPG0634,1206161-97-8,1206161978,GLPG-0634,UNII-3XVL385Q0M,UNII3XVL385Q0M,GPLG0634
,Filgotinib(GLPG0634),3XVL385Q0M,G146034,"Filgotinib (GLPG0634)","Filgotinib (USAN:INN)",Jyseleca,GL,T1929}

> <pdid>
PD010273

> <targets>
{JAK,JAK1,JAK2,JAK3,Tyk2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{49831257}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  5
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
    7.6950   -2.2546    0.0000 C   0  0
    8.9943   -1.5050    0.0000 N   0  3
    8.9943   -0.0050    0.0000 C   0  0
    7.6954   -0.7548    0.0000 C   0  0
   10.2943   -2.2550    0.0000 C   0  0
   11.5943   -1.5050    0.0000 C   0  0
   12.8936   -2.2546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   6  -1  24   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18240

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
Choline Fenofibrate

> <ctcr_id>
11254

> <supplier_cmpd_id>
T3941

> <smiles>
CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl.C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Fenofibrate;ABT-335","Choline Fenofibrate;ABT335",CHEMBL1201745,"Choline fenofibrate",856676-23-8,856676238,Trilipix,UNII-4BMH7IZT98,UNII4BMH7IZT98,ABT-335,ABT335,4BMH7IZT98,"ABT 335","Choli
ne fenofibrate (ABT-335)","Choline fenofibrate (ABT335)","Fenofibrate de choline","Fenofibric acid choline salt","Choline feno",T3941,"Choline Fenofibrate"}

> <pdid>

> <targets>
{P450,PPAR,COX}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Immunology/Inflammation}

> <pubchem_cids>
{11350701}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    7.7743   -8.0823    0.0000 C   0  0
    6.4765   -7.3301    0.0000 C   0  0
    7.5425   -6.2749    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.4212   -6.2641    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5496   -4.4224    0.0000 N   0  0
   -1.7973   -5.7210    0.0000 C   0  0
   -0.2973   -5.7184    0.0000 O   0  0
   -2.5450   -7.0224    0.0000 C   0  0
   -2.4994   -8.4432    0.0000 C   0  0
   -3.7984   -7.6931    0.0000 C   0  0
    5.1713   -8.0693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18241

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
Solcitinib

> <ctcr_id>
11534

> <supplier_cmpd_id>
T3620

> <smiles>
CC1(CN(C1)C(=O)c1ccc(cc1)c1cccc2nc(nn12)NC(=O)C1CC1)C

> <pd_targets>
{JAK3,JAK1,TYK2,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","
Antiviral mechanism by IFN-stimulated genes","Interferon alpha/beta signaling","G1 Phase","Interleukin-15 signaling","ISG15 antiviral mechanism","Regulation of IFNA signaling","Cyclin D associated eve
nts in G1"}

> <broad_targets>
{JAK1}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Solcitinib,1206163-45-2,1206163452,GLPG-0778,GLPG0778,UNII-3V7GQ1260K,UNII3V7GQ1260K,GSK2586184A,3V7GQ1260K,G154578,Solicitinib,GSK2586184,GSK-2586184,"GLPG 0778","Solcitinib (USAN:INN)","GSK 2586184
",GSK-2586184A,SolcitinibGLPG0778,"Solcitinib (USAN/INN)",GLPG-0778;Sol,GLPG0778;Sol,T3620}

> <pdid>
PD012396

> <targets>
{JAK1,JAK}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{44603362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0155   -7.4981    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -4.9928   -1.7666    0.0000 C   0  0  2  0  0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  5  9  1  6
  4 10  1  1
  3 11  1  6
  2 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 23 36  1  0
 36 37  1  0
 20 37  1  6
 36 38  1  6
 22 39  1  1
 21 40  1  0
 40 13  1  0
 21 41  1  6
 19 42  1  6
 16 43  1  6
 15 44  1  0
 15 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18242

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
Ginsenoside Rh1

> <ctcr_id>
11896

> <supplier_cmpd_id>
T2932

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@]([C@]3([C@@H]([C@H](CC3)[C@@](O)(CCC=C(C)C)C)[C@@H](C2)O)C)(C1)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Rh1",63223-86-9,63223869,"20(S)-Ginsenoside Rh1","20(S)Ginsenoside Rh1",UNII-XBR6F7G8FU,UNIIXBR6F7G8FU,XBR6F7G8FU,"Sanchinoside B2",MFCD09951797,ginsenoside-Rh1,ginsenosideRh1,"ginsenosi
de Rh(1)","ginsenoside G-Rh(1)","ginsenoside GRh(1)",C36H62O9,"GINSENOSIDE RH 1","(20S)-ginsenoside Rh1","(20S)ginsenoside Rh1",BIDD:ER0183,CHEM,T3793,T2932,"(20R)-Ginsenoside Rh1"}

> <pdid>
PD056340

> <targets>
{IL Receptor,PPAR,TNF Receptor,Endogenous Metabolite,Interleukin Related}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{12855920}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    9.0685    5.2795    0.0000 C   0  0
    9.0758    3.7795    0.0000 N   0  0
    7.7802    3.0220    0.0000 S   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7722    4.5219    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  1
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18243

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
Oclacitinib

> <ctcr_id>
11523

> <supplier_cmpd_id>
T2012

> <smiles>
CNS(=O)(=O)C[C@@H]1CC[C@H](CC1)N(C)c1ncnc2c1cc[nH]2

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","
Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Interleukin-15 signaling","ISG15 antiviral mechanism","Cyclin D associated events in G1","Regulation of IFNA 
signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OCLACITINIB,1208319-26-9,1208319269,PF-03394197,PF03394197,JAKI,PF-03394197(Oclacitinib),PF03394197(Oclacitinib),UNII-99GS5XTB51,UNII99GS5XTB51,99GS5XTB51,CHEMBL2103874,Apoquel,"Oclacitinib (USAN:INN
)","Oclacitinib (USAN)","Apoquel (veterinary use)",SCHEMBL261673,SCHEMBL261679,Oclacitinib,PF,T2012}

> <pdid>
PD017398

> <targets>
{JAKs}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{44631938}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.2459    3.1387    0.0000 C   0  0
    6.2473    4.2555    0.0000 S   0  0
    5.4946    5.5530    0.0000 C   0  0
    4.0280    5.2381    0.0000 C   0  0
    5.5522    1.6722    0.0000 C   0  0
    4.4335    0.6729    0.0000 O   0  0
    6.9776    1.2024    0.0000 O   0  0
    7.2841   -0.2660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18244

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
GSK0660

> <ctcr_id>
11574

> <supplier_cmpd_id>
T2674

> <smiles>
COc1c(ccc(c1)Nc1ccccc1)NS(=O)(=O)c1c(scc1)C(=O)OC

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK0660,1014691-61-2,1014691612,"GSK 0660",GSK-0660,"methyl 3-((4-anilino-2-methoxyphenyl)sulfamoyl)thiophene-2-carboxylate","methyl 3((4anilino2methoxyphenyl)sulfamoyl)thiophene2carboxylate",CHEMBL5
92652,MFCD12828770,C19H18N2O5S2,GTPL3441,SCHEMBL14970321,CHEBI:94813,AOB2503,DTXSID10673163,EX-A768,EXA768,QCR-147,QCR147,HMS3413N06,HMS3677,T2674}

> <pdid>
PD017478

> <targets>
{PPAR¦Â,PPAR¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{46233311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    0.0000 O   0  0
    2.5631    1.5224    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    5.1612    4.5261    0.0000 C   0  0
    5.1588    6.0261    0.0000 C   0  0
    3.8585    6.7740    0.0000 C   0  0
    3.8530    8.2748    0.0000 O   0  0
    2.5517    9.0209    0.0000 C   0  0
    2.5607    6.0219    0.0000 C   0  0
    2.5631    4.5219    0.0000 C   0  0
    6.4589    6.7759    0.0000 O   0  0
    7.7580    6.0262    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
   -0.0366   -2.9798    0.0000 O   0  0
    2.5620   -2.9817    0.0000 C   0  0
    2.5618   -4.4825    0.0000 C   0  0
    3.8610   -5.2339    0.0000 C   0  0
    3.8630   -6.7340    0.0000 C   0  0
    5.1630   -7.4823    0.0000 C   0  0
    6.4611   -6.7306    0.0000 C   0  0
    6.4592   -5.2306    0.0000 C   0  0
    5.1591   -4.4823    0.0000 C   0  0
    7.7634   -7.4767    0.0000 O   0  0
    9.0604   -6.7231    0.0000 C   0  0
    5.1619   -8.9831    0.0000 O   0  0
    3.8627   -9.7329    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 11  1  0
 13 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18245

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
FLLL32

> <ctcr_id>
11542

> <supplier_cmpd_id>
T6838

> <smiles>
C1(CCCCC1)(C(=O)/C=C/c1cc(c(OC)cc1)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLLL32,1226895-15-3,1226895153,CHEMBL2172012,"FLLL-32; FLLL 32","FLLL32; FLLL 32",SCHEMBL10054093,"(2E,2'E)-1,1'-cyclohexylidenebis(3-(3,4-dimethoxyphenyl)-2-propen-1-one)","(2E,2'E)1,1'cyclohexylide
nebis(3(3,4dimethoxyphenyl)2propen1one)",BCP28141,EX-A1096,EXA1096,MFCD27976793,s7259,ZINC95557239,CCG-269394,CCG269394,NCGC00481557-01,NCGC0048155701,AC-33050,AC33050,BS-14678,BS14678,QC-11753,QC1175
3,T6838}

> <pdid>
PD021528

> <targets>
{JAK,JAK2,Apoptosis,STAT}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,JAK/STAT signaling,Stem Cells,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{68019246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    5.1846    7.5097    0.0000 Cl  0  0
    5.1970    1.5097    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 16 22  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18246

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
FH535

> <ctcr_id>
11580

> <supplier_cmpd_id>
T2413

> <smiles>
Cc1c(ccc(c1)[N+](=O)[O-])NS(=O)(=O)c1c(ccc(c1)Cl)Cl

> <pd_targets>
{SLC9A3R1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PPARD,PPARG}

> <broad_moa>
{"PPAR receptor antagonist","WNT signaling inhibitor"}

> <synonyms>
{FH535,108409-83-2,108409832,"2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide","2,5dichloroN(2methyl4nitrophenyl)benzenesulfonamide","beta-Catenin/Tcf Inhibitor, FH535","betaCatenin/Tcf Inhi
bitor, FH535",FH-535,"N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide","N(2Methyl4nitrophenyl)2,5dichlorobenzenesulfonamide","FH 535",C13H10Cl2N2O4S,CHEMBL2363137,2,5-dichloro-N-(2-methyl-4-
ni,5dichloroN(2methyl4ni,T2413}

> <pdid>
PD010299

> <targets>
{PPAR¦Ã,PPAR¦Ä,Wnt/¦Â-catenin,PPAR,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{3463933}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 Cl  0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -4.1271   -5.4909    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 20 30  1  0
 30 16  1  0
 30 31  1  0
 31  6  2  0
  4 32  2  0
 32 33  1  0
 33  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18247

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
Gandotinib

> <ctcr_id>
5527

> <supplier_cmpd_id>
T2638

> <smiles>
Cc1cc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)n[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GANDOTINIB,LY2784544,1229236-86-5,1229236865,"LY 2784544",LY-2784544,"Gandotinib (LY2784544)",UNII-ANC71R916O,UNIIANC71R916O,ANC71R916O,C23H25ClFN7O,"Gandotinib (USAN:INN)",LY2784544(Gandotinib),"Gan
dotinib (USAN)",cc-18,cc18,LY2784544;Gandotinib,Gandotinib(LY2784544),Gandot,T2638,S2179,Gandotinib}

> <pdid>

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{46213929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18248

> <plate>
PLATE 006

> <well>
F12

> <supplier_cmpd_name>
Pioglitazone

> <ctcr_id>
2804

> <supplier_cmpd_id>
T0214

> <smiles>
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW131,Pioglitazone,111025-46-8,111025468,Actos,105355-27-9,105355279,Pioglitazona,Pioglitazonum,Glustin,"Pioglitazonum (INN-Latin)","Pioglitazonum (INNLatin)","Pioglitazona (INN-Spanish)","Pioglit
azona (INNSpanish)","5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)ethoxy)benzyl)thiazolidine2,4dione",Zactos,Duetact,"U 72107",AD-4833,AD4833,Pioglit,T021
4,S2590,Prestw-1314,Pioglitazone}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4829}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
   -6.4580   -6.9843    0.0000 C   0  0
   -4.9580   -6.9919    0.0000 N   0  0
   -4.2146   -8.2947    0.0000 C   0  0
   -2.7146   -8.3023    0.0000 C   0  0
   -1.9579   -7.0071    0.0000 N   0  0
   -2.7015   -5.7043    0.0000 C   0  0
   -4.2014   -5.6967    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4931    3.7571    0.0000 S   0  0
    7.7938    3.0100    0.0000 O   0  0
    6.4902    5.2571    0.0000 O   0  0
    7.7905    4.5098    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 14  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 12 33  2  0
 33  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18249

> <plate>
PLATE 006

> <well>
F13

> <supplier_cmpd_name>
CEP-33779

> <ctcr_id>
3263

> <supplier_cmpd_id>
T6122

> <smiles>
CN1CCN(CC1)c2cccc(Nc3nc4c(cccn4n3)c5ccc(cc5)S(=O)(=O)C)c2

> <pd_targets>
{JAK2,JAK3,PTK2,CYP3A4,JAK1,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Cytochrome P450","Primary active transporter","Protein Kinase","Cytochrome P450 family 3","ATP-binding cassette","TK protein kinase group","Cytochrome P450 family 3A","ABCB
 subfamily","Tyrosine protein kinase JakA family","Tyrosine protein kinase Fak family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CYP3 family","ABCB subfamily","TK: Tyrosine kinase","Non-receptor 
tyrosine kinases (nRTKs)","Janus kinase (JakA) family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Disease,Metabolism,Mitotic,"Cytokine Signaling in Immune system","Infectious disease","Metabolism of lipids","Abacavir transport and metabolism","Mitotic G1 phase and G1/
S transition","Signaling by Interleukins","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Signaling","Abacavir transmembrane transport","G1 Phase","Inter
leukin-2 family signaling","Parasite infection","Biosynthesis of DHA-derived SPMs","Antiviral mechanism by IFN-stimulated genes","Cyclin D associated events in G1","Interleukin-15 signaling","Leishman
ia phagocytosis","Biosynthesis of maresins","ISG15 antiviral mechanism","FCGR3A-mediated phagocytosis","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{CEP-33779,CEP33779,1257704-57-6,1257704576,CHEMBL2062804,C24H26N6O2S,1346168-57-7,1346168577,MLS006011248,GTPL9387,SCHEMBL2634485,BDBM99537,DTXSID30720926,SYN1156,HMS3651D13,BCP27756,EX-A1032,EXA1032
,2311AH,MFCD22683932,s2806,ZINC84727467,AKOS025404934,CCG-265001,CCG265001,CS-3439,CS3439,SB19,T6122,T2426,S2806}

> <pdid>
PD010563

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{57336812}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    5.0973   -2.5078    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18250

> <plate>
PLATE 006

> <well>
F14

> <supplier_cmpd_name>
Pioglitazone hydrochloride

> <ctcr_id>
1468

> <supplier_cmpd_id>
T0214L

> <smiles>
Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{"pioglitazone hydrochloride",112529-15-4,112529154,"Pioglitazone HCl","Pioglitazone (hydrochloride)",U-72107A,U72107A,MFCD04975446,C19H21ClN2O3S,"112529-15-4 (HCl)","112529154 (HCl)",Glustin,Zactos,N
CGC00095131-01,NCGC0009513101,"Pioditazone hydrochloride","Actos (TN)",DSSTox_,DSSTox,DSSTox-,T0214L,SAM001246600,1504401,"Pioglitazone hydrochloride",CPD000469167,"PIOGLITAZONE HYDROCHLORIDE"}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

> <classes>
{antidiabetic,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{60560,23137834,91810984}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    4.6580    2.9476    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2146    6.5095    0.0000 C   0  0
   -1.8372    5.2877    0.0000 N   0  0
   -0.9513    6.4982    0.0000 C   0  0
   -1.3786    3.8595    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1047   -0.0031    0.0000 C   0  0
    5.8570    1.2946    0.0000 O   0  0
    5.8532   -1.3039    0.0000 N   0  0
    7.3541   -1.3070    0.0000 C   0  0
    8.5617   -2.0570    0.0000 C   0  0
    8.5617   -0.5570    0.0000 C   0  0
    5.1006   -2.6023    0.0000 C   0  0
    5.1419   -4.0233    0.0000 C   0  0
    3.8452   -3.2693    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23  6  1  0
 23 18  2  0
  4 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 26 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18251

> <plate>
PLATE 006

> <well>
F15

> <supplier_cmpd_name>
BMS-911543

> <ctcr_id>
4090

> <supplier_cmpd_id>
T6790

> <smiles>
CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6

> <pd_targets>
{TYK2,JAK2,JAK1,JAK3,CYP3A4,CYP1A2,PDE4A,PDE4B,PDE4C,PDE4D}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450",Phosphodiesterase,"Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Phosphodiesterase 4","TK protein kinase group","Cytochrome P450 family 3A","C
ytochrome P450 family 1A","Phosphodiesterase 4A","Tyrosine protein kinase JakA family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","CYP1 family","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,"Cytokine Signaling in Immune system",Mitotic,"Metabolism of lipids","Biological oxidations","Interferon Signaling","Mitotic G1 phase and G1/S transition","Sig
naling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Interferon alpha/beta signaling","G1 Phase","Antiviral mechanism by IFN-
stimulated genes","Interleukin-2 family signaling","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Regulation of IFNA signaling","Cyclin D associated events in G1","
ISG15 antiviral mechanism","Interleukin-15 signaling","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{MS91154,BMS-911543,BMS911543,1271022-90-2,1271022902,"BMS 911543",UNII-7N03P021J8,UNII7N03P021J8,7N03P021J8,GTPL7954,SCHEMBL1512419,CHEMBL3545215,DTXSID00155403,HMS3747C07,AOB87390,BCP07258,EX-A1551,
EXA1551,BDBM50122318,MFCD22200575,NSC766821,NSC799366,s7144,AKOS027251175,"JAK2 INHIBIT",T6790,S7144}

> <pdid>
PD036139

> <targets>
{JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{50922691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6936    4.0776    0.0000 C   0  0
    2.1611    3.7632    0.0000 C   0  0
    3.1679    4.8762    0.0000 C   0  0
    4.6346    4.5620    0.0000 O   0  0
    2.7072    6.3037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18252

> <plate>
PLATE 006

> <well>
F16

> <supplier_cmpd_name>
Ramatroban

> <ctcr_id>
11203

> <supplier_cmpd_id>
T2396

> <smiles>
C1Cc2c(C[C@@H]1NS(=O)(=O)c1ccc(cc1)F)c1ccccc1n2CCC(=O)O

> <pd_targets>
{PTGDR2,CYP2C9,TBXA2R,PTGDR,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","ATP-b
inding cassette","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","ABCB subfamily","Prostanoid receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostanoid receptors","CYP2 family: drug metabolising subset","ABCB subfamily
"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt meta
bolism","Eicosanoid ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","C
YP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGDR2,TBXA2R}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{Ramatroban,116649-85-5,116649855,Baynas,"BAY u3405","Bay u 3405",Bay-u-3405,Bayu3405,"BAY-u 3405","BAYu 3405",UNII-P1ALI72U6C,UNIIP1ALI72U6C,P1ALI72U6C,CHEMBL361812,NCGC00167519-01,NCGC0016751901,"EN
 137774",EN-137774,EN137774,"Bay u 3406","Bay u-3405","Bay u3405",DSSTox_CID_26685,DSSToxCID26685,DSSTox-CID-26685,"DSSTox CID 26685",DSSTox_RID_81819,DSSToxRID81819,DSSTox-RID-81819,"DSSTox RID 81819
",DSSTox_GSID_46685,DSSToxGSID46685,DSSTox-GSID-46685,"DSSTox GSID 46685",(3H)ramat,T2396}

> <pdid>
PD012103

> <targets>
{CRTh2,TXA2R}

> <classes>
{Endocrinology/Hormones,Metabolism}

> <pubchem_cids>
{123879}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    0.8906   -7.7543    0.0000 C   0  0
    0.8403   -6.2551    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.6658   -3.1088    0.0000 C   0  0
   -9.1533   -3.3017    0.0000 F   0  0
   -8.5768   -1.9171    0.0000 F   0  0
   -7.0895   -1.7239    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 19 11  1  0
 19  8  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18253

> <plate>
PLATE 006

> <well>
F17

> <supplier_cmpd_name>
Upadacitinib

> <ctcr_id>
11536

> <supplier_cmpd_id>
T7503

> <smiles>
CC[C@@H]1CN(C[C@@H]1c4cnc3cnc2nccc2n34)C(=O)NCC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Upadacitinib,1310726-60-3,1310726603,ABT-494,ABT494,Rinvoq,UNII-4RA0KN46E0,UNII4RA0KN46E0,4RA0KN46E0,"1310726-60-3 (free base)","1310726603 (free base)",MFCD30502663,"Upadacitinib, ABT-494","Upadacit
inib, ABT494","Upadacitinib (USAN/INN)","Upadacitinib (USAN:INN)","Upadacitinib (ABT-494)","Upadacitinib (ABT494)",GTPL9246,SCHEMBL9991056,CHEMBL362,T7503}

> <pdid>

> <targets>
{JAK1,JAK2}

> <classes>
{"JAK/STAT signaling"}

> <pubchem_cids>
{58557659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18254

> <plate>
PLATE 006

> <well>
F18

> <supplier_cmpd_name>
Rosiglitazone

> <ctcr_id>
5579

> <supplier_cmpd_id>
T0334

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3

> <pd_targets>
{PPARD,TRPC5,PPARA,PPARG,FFAR1,MAOA,CISD2,MAOB,AGTR1A,ABCB11,CISD1,CYP3A4,HSD17B10,KDM4E,HPGD,LMNA,RXRA,RARG,ABCC4,KCNH2,SLC10A1,CA2,TBXAS1,TRPM3,ACSL4}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Famil
y A G protein-coupled receptor",Oxidoreductase,"Primary active transporter","Cytochrome P450",Eraser,"Electrochemical transporter",Lyase,"Nuclear hormone receptor subfamily 1","Transient receptor pote
ntial channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 2
","Potassium channels","SLC superfamily of solute carriers","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Short peptide recept
or (family A GPCR)","ABCB subfamily","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B","ABCC subfami
ly","Voltage-gated potassium channel","SLC10 family of sodium-bile acid co-transporters","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor s
ubfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Free fatty acid receptor","Angiotensin receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group
 B member 1","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 5A1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","G protein-coupled receptors","Catecholamine turnover","ATP-binding cassette transporter family"
,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","Carbonic anhydrases","1C. Peroxisome proliferator-activated receptors","Transient Receptor 
Potential channels","Free fatty acid receptors","Angiotensin receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","2B. Retinoid X receptors","1B. Retino
ic acid receptors","ABCC subfamily","Potassium channels","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Muscle contraction","Transport of small molecules","The citric acid (TCA) cycle and respiratory electron 
transport","Nervous system development","Metabolism of lipids","RNA Polymerase II Transcription","Integration of energy metabolism","Biological oxidations","Metabolism of amino acids and derivatives",
Mitotic,"Platelet activation","signaling and aggregation","Cardiac conduction","O2/CO2 exchange in erythrocytes","Ion channel transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidanc
e","Metabolism of steroids","Generic Transcription Pathway","Regulation of insulin secretion","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Br
anched-chain amino acid catabolism","M Phase","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing 
channels","Pyruvate metabolism","Netrin-1 signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Free fatty acids regulate insulin secretion","Amin
e Oxidase reactions","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Nuclear Receptor transcription pathway","Platelet degranulation","Cytochr
ome P450 - arranged by substrate type","TRP channels","Regulation of pyruvate dehydrogenase (PDH) complex","Role of second messengers in netrin-1 signaling","Activation of gene expression by SREBF (SR
EBP)","MECP2 regulates transcription factors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of b
ile acids and bile salts","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Mitotic Anaphase","Recycling of bile acids and salts",Eicosanoids,"Intracellular metabolism of fatty acids re
gulates insulin secretion","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bi
le salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FFAR1,PPARG,TRPC5,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{rosiglitazone,122320-73-4,122320734,Avandia,"5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(Methyl(pyridin2yl)amino)ethoxy)benzyl)thiazolidine2,4dione",Brl-49653,Brl4
9653,Rosiglizole,"Brl 49653","rosiglitazone (Avandia)",BRL49653,Avandaryl,"TDZ 01",Avandamet,C18H19N3O3S,CHEBI:50122,MFCD0087176,T0334,1504263,Rosiglitazone,ROSIGLITAZONE}

> <pdid>
PD010041

> <targets>
{Autophagy,Ferroptosis,PPAR,TRP Channel}

> <classes>
{antidiabetic,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{77999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    9.3884    1.2361    0.0000 C   0  0
   10.2445    2.4678    0.0000 C   0  0
    9.6058    3.8250    0.0000 N   0  0
    8.1110    3.9505    0.0000 C   0  0
    7.2550    2.7188    0.0000 C   0  0
    7.8897    1.3726    0.0000 C   0  0
    7.2749    0.0036    0.0000 N   0  0
    5.8727   -0.5294    0.0000 C   0  0
    6.4440   -1.8462    0.0000 C   0  0
    7.8079   -1.3985    0.0000 C   0  0
    7.3224   -3.0632    0.0000 C   0  0
    8.8156   -2.9119    0.0000 C   0  0
   10.3080   -2.7606    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   10.4598    5.0592    0.0000 C   0  0
   11.9547    4.9363    0.0000 O   0  0
    9.8188    6.4163    0.0000 C   0  0
   10.6706    7.6510    0.0000 C   0  0
   10.0272    9.0060    0.0000 C   0  0
    8.5320    9.1264    0.0000 N   0  0
    7.6802    7.8917    0.0000 C   0  0
    8.3236    6.5367    0.0000 C   0  0
   10.8794   10.2414    0.0000 C   0  0
   12.3747   10.1220    0.0000 F   0  0
   10.2356   11.5962    0.0000 F   0  0
   11.7306   11.4765    0.0000 F   0  0
   12.1657    7.5307    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  3 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 31 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18255

> <plate>
PLATE 006

> <well>
F19

> <supplier_cmpd_name>
Itacitinib

> <ctcr_id>
11543

> <supplier_cmpd_id>
T3998

> <smiles>
C1CN(CCC1N1CC(C1)(CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1)C(=O)c1c(c(ncc1)C(F)(F)F)F

> <pd_targets>
{AXL,JAK2,TYRO3,JAK1,MERTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recep
tor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System",Hemostasis,"Signaling by Receptor Tyrosine Kinases",Mitotic,"Cytokine Signaling in Immune system","Cell surface interactions at the vascular wall","
Signaling by VEGF","Mitotic G1 phase and G1/S transition","Interferon Signaling","VEGFA-VEGFR2 Pathway","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Cyclin D associated events in G1","ISG
15 antiviral mechanism"}

> <broad_targets>
{JAK1}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Itacitinib,1334298-90-6,1334298906,INCB039110,INCB-039110,UNII-19J3781LPM,UNII19J3781LPM,19J3781LPM,"Itacitinib (INCB39110)","Examlpe 294 (WO2011112662)","Itacitinib (USAN/INN)","Itacitinib (USAN:INN
)",Itacitinib(INCB039110),"Itacitinib; INCB039110",GTPL8364,SCHEMBL2396,T3998}

> <pdid>
PD049362

> <targets>
{JAK1}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{53380437}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 N   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2020   -2.2259    0.0000 N   0  0
    6.1361   -1.0512    0.0000 C   0  0
    5.5833    0.3433    0.0000 C   0  0
    6.5145    1.5193    0.0000 C   0  0
    7.9985    1.3008    0.0000 C   0  0
    8.9301    2.4774    0.0000 N   0  0
    8.3795    3.8728    0.0000 C   0  0
    9.3126    5.0473    0.0000 C   0  0
   10.7963    4.8265    0.0000 N   0  0
   11.7293    6.0010    0.0000 C   0  0
   11.3469    3.4312    0.0000 C   0  0
   10.4138    2.2567    0.0000 C   0  0
    8.5513   -0.0936    0.0000 C   0  0
    7.6201   -1.2695    0.0000 C   0  0
    8.1762   -2.6636    0.0000 O   0  0
    9.6605   -2.8798    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
  3 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33  1  1  0
 33 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18256

> <plate>
PLATE 006

> <well>
F20

> <supplier_cmpd_name>
XMD8-87

> <ctcr_id>
11781

> <supplier_cmpd_id>
T3709

> <smiles>
c1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2n(C)c3ccccc3c(=O)[nH]c12

> <pd_targets>
{TNK2,MAPK7,FRK,PTK6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Ack family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC 
protein kinase ERK5"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","Ack family","Src family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle","Innate Immune System","Intracellular signaling by second messengers",Mitotic,"Toll-like Receptor Cascades","PIP3 activates AKT signaling","Mitotic 
G1 phase and G1/S transition","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","G1 Phase","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Cyclin D asso
ciated events in G1","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MD88,XMD8-87,XMD887,1234480-46-6,1234480466,ACK1-B19,ACK1B19,CHEMBL1672987,LUN80466,"XMD 8-87","XMD 887","1234480-46-6 (free base)","1234480466 (free base)","Scaffold, B19",SCHEMBL619088,BCP19603,BCP
19604,EX-A1296,EXA1296,BDBM50337126,s8272,ZINC66066132,AKOS030632024,CCG-269185,CCG269185,CS-6438,CS6438,AC-32974,AC32974,BS-14733,BS14733,HY-15811,HY15811,T3709}

> <pdid>
PD064213

> <targets>
{ACK,TNK2}

> <classes>
{Metabolism}

> <pubchem_cids>
{53322923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    5.2111   -5.9837    0.0000 N   0  0
    6.5072   -5.2269    0.0000 C   0  0
    7.8629   -5.8385    0.0000 C   0  0
    8.8588   -4.7169    0.0000 N   0  0
    8.0998   -3.4231    0.0000 C   0  0
    6.6348   -3.7451    0.0000 O   0  0
    8.7007   -2.0479    0.0000 C   0  0
   10.1699   -1.7708    0.0000 C   0  0
   10.6653   -0.3550    0.0000 C   0  0
    9.6869    0.7820    0.0000 C   0  0
    8.2130    0.5031    0.0000 C   0  0
    7.7176   -0.9127    0.0000 C   0  0
    6.2442   -1.1938    0.0000 Cl  0  0
   11.1479   -2.9081    0.0000 F   0  0
    8.1763   -7.3036    0.0000 C   0  0
    9.6032   -7.7661    0.0000 O   0  0
    7.0626   -8.3083    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 22 28  1  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18257

> <plate>
PLATE 006

> <well>
F21

> <supplier_cmpd_name>
SAR-20347

> <ctcr_id>
11552

> <supplier_cmpd_id>
T4210

> <smiles>
C1COCCN1C(=O)c1ccc(cc1)Nc1c(nc(o1)c1c(cccc1Cl)F)C(=O)N

> <pd_targets>
{JAK2,JAK1,JAK3,TYK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Mitotic,"Cytokine Signaling in Immune system","Mitotic G1 phase and G1/S transition","Interferon Signaling","Signaling by Interleukins","G1 Phase","Antiviral mechanism by
 IFN-stimulated genes","Interleukin-2 family signaling","Interferon alpha/beta signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","Interleukin-15 signaling","Regulation of IFNA 
signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AR2034,SAR-20347,SAR20347,1450881-55-6,1450881556,CHEMBL4476770,GTPL9803,SCHEMBL15224662,AMY16796,BCP19857,EX-A1368,EXA1368,BDBM50507817,NSC798517,ZB1527,CS-7983,CS7983,NSC-798517,SB17052,"SAR20347;S
AR 20347",BS-15430,BS15430,HY-100895,HY100895,T4210}

> <pdid>
PD076501

> <targets>
{JAK1,JAK2,JAK3,TYK2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{71727668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.6074   12.9087    0.0000 O   0  0
    2.9485   11.4480    0.0000 C   0  0
    4.3841   11.0131    0.0000 C   0  0
    4.7253    9.5524    0.0000 C   0  0
    3.6309    8.5265    0.0000 N   0  0
    2.1953    8.9615    0.0000 C   0  0
    1.8541   10.4222    0.0000 C   0  0
    3.9699    7.0645    0.0000 C   0  0
    5.4048    6.6274    0.0000 C   0  0
    5.7436    5.1661    0.0000 C   0  0
    4.6476    4.1420    0.0000 C   0  0
    3.2127    4.5792    0.0000 C   0  0
    2.8739    6.0405    0.0000 C   0  0
    4.9837    2.6793    0.0000 N   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 N   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 N   0  0
    2.4522    2.0983    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 18  1  0
 19 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18258

> <plate>
PLATE 006

> <well>
F22

> <supplier_cmpd_name>
XMD16-5

> <ctcr_id>
11783

> <supplier_cmpd_id>
T3710

> <smiles>
OC1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n(C)c3ccccc3c(=O)[nH]2)n1

> <pd_targets>
{AURKA,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MD16,XMD16-5,XMD165,1345098-78-3,1345098783,SCHEMBL16065780,BDBM86612,BCP19605,EX-A1297,EXA1297,s8273,ZINC87723473,AKOS030632026,CCG-268843,CCG268843,CS-6440,CS6440,AK684353,BS-15213,BS15213,HY-10124
3,HY101243,"Benzo(e)pyrimido(5,4-b)(1,4)diazepin-6(11H)-one, 18","Benzo(e)pyrimido(5,4b)(1,4)diazepin6(11H)one, 18",T3710}

> <pdid>
PD063658

> <targets>
{ACK,TNK2,Tyrosinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{57340666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
   15.5868   -7.4980    0.0000 C   0  0
   14.2888   -8.2498    0.0000 C   0  0
   14.2914   -9.7498    0.0000 C   0  0
   12.9875   -7.5020    0.0000 C   0  0
   11.6888   -8.2543    0.0000 N   0  0
   10.3875   -7.5065    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
    9.0905   -9.2588    0.0000 O   0  0
    7.7875   -7.5110    0.0000 N   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1943   -3.0089    0.0000 C   0  0
    6.4911   -3.7628    0.0000 C   0  0
    7.7925   -3.0169    0.0000 C   0  0
    7.7971   -1.5169    0.0000 C   0  0
    9.0985   -0.7709    0.0000 Cl  0  0
    6.5004   -0.7628    0.0000 C   0  0
    5.1991   -1.5088    0.0000 C   0  0
    3.9024   -0.7547    0.0000 Cl  0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
   11.6883   -9.7551    0.0000 C   0  0
   10.3888  -10.5059    0.0000 C   0  0
   10.3883  -12.0059    0.0000 C   0  0
    9.5228  -10.0059    0.0000 C   0  0
   20.5875   -5.2534    0.0000 Cl  0  0
   18.0875   -5.2534    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 34 25  1  0
 12 35  1  0
 35 36  1  0
 36  9  1  0
  5 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18259

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
LYN-1604

> <ctcr_id>
11512

> <supplier_cmpd_id>
T4123

> <smiles>
CC(C)CN(CC(=O)N1CCN(CC(c2ccc(Cl)cc2Cl)OCc2ccc3ccccc3c2)CC1)CC(C)C.Cl.Cl

> <pd_targets>
{ULK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YN160,"LYN-1604 (dihydrochloride)","LYN1604 (dihydrochloride)","LYN-1604 2HCl","LYN1604 2HCl","2088939-99-3(free base)","2088939993(free base)",s8597,CCG-270336,CCG270336,HY-101923B,HY101923B,CS-0120
326,CS0120326,2310109-38-5,2310109385,T4123,LYN-1604}

> <pdid>
PD078896

> <targets>
{ULK1,Apoptosis,Autophagy,ULK}

> <classes>
{Autophagy,Apoptosis}

> <pubchem_cids>
{131954512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 73  0  0  0  0            999 V2000
    3.0467  -10.2449    0.0000 C   0  0
    3.9124   -9.7444    0.0000 C   0  0
    5.2119  -10.4935    0.0000 C   0  0
    6.5105   -9.7427    0.0000 C   0  0
    6.5095   -8.2427    0.0000 C   0  0
    5.2100   -7.4934    0.0000 C   0  0
    3.9114   -8.2444    0.0000 O   0  0
    5.2059   -5.9926    0.0000 O   0  0
    3.9046   -5.2449    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    3.9047   -3.7448    0.0000 C   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3170   -2.2179    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    1.3496   -3.2072    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -9.0933    3.7500    0.0000 C   0  0
  -10.3923    3.0000    0.0000 O   0  0
   -6.4779    6.7191    0.0000 C   0  0
   -9.1106    6.7192    0.0000 C   0  0
   -9.0933    2.2500    0.0000 C   0  0
   -5.1962    0.5000    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
    6.4772    3.7666    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.3649   -1.2334    0.0000 O   0  0
    0.0083   -2.9919    0.0000 C   0  0
   -0.8591   -3.4896    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    7.8081   -7.4918    0.0000 O   0  0
    7.8100  -10.4918    0.0000 O   0  0
    5.2129  -11.9935    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 26  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 47 48  1  0
 45 49  1  0
 45 50  1  0
 42 51  1  0
 39 52  1  0
 34 53  1  0
 26 54  1  0
 19 55  1  0
 55 56  2  0
 55 57  1  0
 18 58  1  0
 17 59  1  0
 12 60  1  0
 60 61  1  0
 11 62  1  0
 10 63  1  0
  5 64  1  0
  4 65  1  0
  3 66  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18260

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
Soyasaponin Bb

> <ctcr_id>
12318

> <supplier_cmpd_id>
T3S0335

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SCM 3B","Soybean saponin fraction B1","Oleanane, b-D-glucopyranosiduronic acid deriv.","Oleanane, bDglucopyranosiduronic acid deriv.",SCHEMBL14708557,FT-0698505,FT0698505,T3S0335,"Soyasaponin Bb"}

> <pdid>
PD080516

> <targets>
{Caspase-3,NF-¦ªb}

> <classes>
{Apoptosis,NF-¦ªb}

> <pubchem_cids>
{5087640}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
  4 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18261

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
Eupatilin

> <ctcr_id>
11235

> <supplier_cmpd_id>
T3362

> <smiles>
COc1c(cc(cc1)c1cc(=O)c2c(c(c(cc2o1)O)OC)O)OC

> <pd_targets>
{OPRM1,OPRD1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Opioid Signalling","Peptide ligand
-binding receptors","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{Eupatilin,22368-21-4,22368214,Euptailin,"5,7-Dihydroxy-3',4',6-trimethoxyflavone","5,7Dihydroxy3',4',6trimethoxyflavone",CHEBI:4932,UNII-4D58O05490,UNII4D58O05490,"2-(3,4-dimethoxyphenyl)-5,7-dihydro
xy-6-methoxychromen-4-one","2(3,4dimethoxyphenyl)5,7dihydroxy6methoxychromen4one",CHEMBL312750,4D58O05490,"NSC 122413",SCHEMBL1033509,"Eupatilin, >=98 (HPLC)",DTXSI,T3362}

> <pdid>
PD017172

> <targets>
{Autophagy,PPAR}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5273755}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -4.2584   -2.6371    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -2.0273    2.8238    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.4546    0.0574    0.0000 O   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    0.4517   -2.4259    0.0000 O   0  0
   -0.7330   -2.0072    0.0000 O   0  0
   -5.8763   -0.1694    0.0000 C   0  0
   -6.8412    0.9790    0.0000 O   0  0
   -5.5751    2.2964    0.0000 O   0  0
   -6.8918   -2.6373    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 10  1  0
 19 20  2  0
  9 21  1  0
  6 22  1  0
 22 23  1  0
  5 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18262

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
Kamebakaurine

> <ctcr_id>
12319

> <supplier_cmpd_id>
TWS1977

> <smiles>
CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{kamebakaurin,Kamebakaurine,73981-34-7,73981347,AKOS037514711,TWS1977}

> <pdid>
PD127152

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{3819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   16.0327   -4.1904    0.0000 Cl  0  0
   13.5319   -6.2214    0.0000 F   0  0
   12.0326   -6.2651    0.0000 C   0  0
   11.2451   -4.9884    0.0000 C   0  0
    9.7457   -5.0321    0.0000 C   0  0
    9.0370   -6.3485    0.0000 C   0  0
    9.8214   -7.6291    0.0000 C   0  0
   11.3207   -7.5854    0.0000 C   0  0
    7.5444   -6.5050    0.0000 N   0  0
    6.5409   -5.3901    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
    5.3272   -7.4910    0.0000 C   0  0
    4.3233   -8.6055    0.0000 C   0  0
    4.7866  -10.0322    0.0000 C   0  0
    6.2538  -10.3443    0.0000 C   0  0
    7.2577   -9.2297    0.0000 C   0  0
    6.7944   -7.8031    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 24  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18263

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
Siramesine hydrochloride

> <ctcr_id>
11464

> <supplier_cmpd_id>
T1885

> <smiles>
Cl.Fc1ccc(cc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc32)c2ccccc12

> <pd_targets>
{SIGMAR1,DRD2,TMEM97,HTR1A,HTR2A,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic re
ceptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Sigma receptors","G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Amine liga
nd-binding receptors","Dopamine receptors","Serotonin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"sigma receptor antagonist"}

> <synonyms>
{"Siramesine hydrochloride",224177-60-0,224177600,"Siramesine HCl","Siramesine (hydrochloride)",UNII-39CG1EG1SS,UNII39CG1EG1SS,39CG1EG1SS,"SiraMesine, Lu-28-179","SiraMesine, Lu28179","Lu 28-179 hydro
chloride","Lu 28179 hydrochloride",Siramesine-hydrochloride,Siramesinehydrochloride,"Siramesine (lu-28-179)","Siramesine (lu28179)",SCHEMBL7495013,B,T1885}

> <pdid>
PD062151

> <targets>
{"lysosome-destabilizing agent",¦Ò2}

> <classes>
{Autophagy,"GPCR/G Protein"}

> <pubchem_cids>
{9891778}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 12  1  0
 21 22  2  0
 19 23  1  0
 18 24  1  0
 24 25  1  0
 17 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18264

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
Irigenin

> <ctcr_id>
12320

> <supplier_cmpd_id>
T3862

> <smiles>
COc1cc(cc(c1OC)O)c1coc2cc(c(c(c2c1=O)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Irigenin,548-76-5,548765,UNII-6O4NX37350,UNII6O4NX37350,"5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone","5,7Dihydroxy3(3hydroxy4,5dimethoxyphenyl)6methoxy4benzopyrone",CHEBI
:81409,6O4NX37350,"5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one","5,7dihydroxy3(3hydroxy4,5dimethoxyphenyl)6methoxychromen4one",5,7,3'-Trimethoxy-6,3'Trimethoxy6,4',5'-trimet
hoxyisofl,5'trimethoxyisofl,T3862}

> <pdid>
PD002204

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{5464170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0  1  0  0  0
   -2.5993    5.9988    0.0000 O   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -3.9019    8.2467    0.0000 C   0  0
   -3.9043    9.7467    0.0000 C   0  0
   -5.2045   10.4947    0.0000 O   0  0
   -2.6065   10.4988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 C   0  0
   -0.0084   10.5029    0.0000 O   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2942    8.2550    0.0000 O   0  0
   -0.0012    6.0029    0.0000 C   0  0  2  0  0  0
    1.2990    5.2550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  5  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  1
 20 21  1  0
 22 14  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18265

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
Silibinin

> <ctcr_id>
2360

> <supplier_cmpd_id>
T1660

> <smiles>
COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{silibinin,Silybin,22888-70-6,22888706,"Silybin A","Silibinin A",SILYMARIN,"Silymarin I",Flavobin,Silibinine,Silliver,Silybine,Silibininum,Silibinina,"Silibinin (INN)",Silymarine,UNII-33X338MNE4,UNII3
3X338MNE4,"Flavobin Spofa","Silymarine I",CHEBI:9144,33X338MNE4,NSC651,T1660,1505256,Silibinin,SILIBININ}

> <pdid>
PD000541

> <targets>
{Autophagy,Reactive Oxygen Species}

> <classes>
{hepatoprotective agent,antioxidant,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{31553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1608    4.4996    0.0000 C   0  0
   -6.4772    2.2197    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.9015   -0.7475    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  8  1  0
 17 18  1  0
 18  5  1  0
 18 19  2  0
 16 20  1  0
 12 21  1  0
 12 22  1  0
  6 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 24 30  1  0
  2 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18266

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
Morusin

> <ctcr_id>
12321

> <supplier_cmpd_id>
T5S1607

> <smiles>
CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=C(C=C(C=C4)O)O)C

> <pd_targets>
{PTGS2,PTPA,SKA,PTBB,PTPN1,ALOX5,BACE1,ALOX12,ACHE,PDE4D,PTPN22,PTGS1,BCHE}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphatase,Kinase,Hydrolase,Protease,Phosphodiesterase,"Protein Phosphatase","Aspartic protease","Phosphodiesterase 4","Tyrosine protein phosphatase","Aspartic protease AA clan
","Phosphodiesterase 4D","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","Cyclic nucleotide turnover/signalling",Cyclooxygenase,"Protein tyrosine phosphatases non-receptor typ
e (PTPN)",Lipoxygenases,"AA: Aspartic (A) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","A1: Pepsin"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Signal Transduction","Immune System","Metabolism of lipids","Infectious disease","RNA Polymerase II Transcription","Amyl
oid fiber formation","Signaling by GPCR","Adaptive Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Infection with Mycobacterium tuberculosis","Generic Transcription Pathway
","Phospholipid metabolism","GPCR downstream signalling","TCR signaling","Fatty acid metabolism","Biosynthesis of DPA-derived SPMs","Response of Mtb to phagocytosis","Transcriptional Regulation by MEC
P2","Glycerophospholipid biosynthesis","G alpha (i) signalling events","Phosphorylation of CD3 and TCR zeta chains","Arachidonic acid metabolism","Biosynthesis of DPAn-3 SPMs","Suppression of phagosom
al maturation","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Opioid Signalling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Blockage of phagosome acidification","B
iosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived maresins","DARPP-32 events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Morusin,62596-29-6,62596296,Mulberrochromene,TCMDC-124149,TCMDC124149,UNII-T4VGD5NP9B,UNIIT4VGD5NP9B,NSC649220,T4VGD5NP9B,CHEBI:7005,CHEMBL464006,"Morusin, 3","NSC 649220",MLS000697591,MEGxp0_001039,
MEGxp0001039,MEGxp0-001039,"MEGxp0 001039",SCHEMBL2562778,ACon1_001205,ACon1001205,ACon1-001205,"ACon1 001205",cid_5281671,cid5281671,cid-5281671,"cid 5281671",DTXSID70211641,HMS2271K05,BCP16494,HY-N0
622,HYN0622,T5S1607}

> <pdid>
PD063648

> <targets>
{STAT3,NF-¦ªb}

> <classes>
{"JAK/STAT signaling",NF-¦ªb}

> <pubchem_cids>
{5281671}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 Cl  0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18267

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
Indole-3-Glyoxylyl Chloride

> <ctcr_id>
12322

> <supplier_cmpd_id>
T0618

> <smiles>
ClC(=O)C(=O)c1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NDOLE3GLYOXYLYL CHLORID",22980-09-2,22980092,"3-Indoleglyoxylyl chloride","3Indoleglyoxylyl chloride","2-(1H-indol-3-yl)-2-oxoacetyl chloride","2(1Hindol3yl)2oxoacetyl chloride","Indole-3-Glyoxylyl 
Chloride","Indole3Glyoxylyl Chloride","3-Indolylglyoxylyl chloride","3Indolylglyoxylyl chloride","Indole-3-glyoxyloyl chloride","Indole3glyoxyloyl chloride",UNII-34QT24PE76,UNII34QT24PE76,"2-(3-indoly
l)-2-oxoacetyl chloride","2(3indolyl)2oxoacetyl chloride",T0618}

> <pdid>
PD055428

> <targets>
{Lysozyme}

> <classes>
{Autophagy}

> <pubchem_cids>
{89952}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 46  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.9240   -8.3737    0.0000 C   0  0
    3.0387   -9.3774    0.0000 S   0  0
    4.3378   -8.6275    0.0000 C   0  0
    4.0260   -7.1602    0.0000 N   0  0
    5.7088   -9.2379    0.0000 C   0  0
    5.9756  -10.7089    0.0000 C   0  0
    7.3879  -11.2142    0.0000 C   0  0
    8.5317  -10.2438    0.0000 N   0  0
    8.2631   -8.7680    0.0000 C   0  0
    6.8508   -8.2627    0.0000 C   0  0
    9.9447  -10.7493    0.0000 C   0  0
   10.2157  -12.2247    0.0000 C   0  0
    9.3009  -13.4124    0.0000 S   0  0
   10.1484  -14.6500    0.0000 C   0  0
   11.5874  -14.2264    0.0000 C   0  0
   11.6288  -12.7278    0.0000 C   0  0
   12.7711  -11.7555    0.0000 N   0  0
   12.5002  -10.2801    0.0000 C   0  0
   11.0870   -9.7771    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  2 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 21  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 33  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18268

> <plate>
PLATE 006

> <well>
G12

> <supplier_cmpd_name>
SC75741

> <ctcr_id>
12323

> <supplier_cmpd_id>
T6661

> <smiles>
O=C(NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CC=C1)C1=CSC(=N1)C1CCN(CC1)C1=C2SC=CC2=NC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SC75741,913822-46-5,913822465,SC-75741,CHEMBL393574,SCHEMBL2136321,C29H23N7O2S2,HMS3653M06,BCP28754,EX-A1826,EXA1826,2710AH,s7273,ZINC28824700,CCG-270076,CCG270076,SB19538,NCGC00386335-01,NCGC0038633
501,AK685777,AS-74877,AS74877,SW220215-1,SW2202151,"SC-75741; SC 75741","SC75741; SC 75741",A14278,T6661}

> <pdid>
PD010370

> <targets>
{NF-¦ÊB,Influenza Virus,NF-ºB}

> <classes>
{Immunology/Inflammation,Anti-infection,NF-ºB}

> <pubchem_cids>
{23661638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -9.1020   -3.7352    0.0000 N   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18269

> <plate>
PLATE 006

> <well>
G13

> <supplier_cmpd_name>
Sulfadoxine

> <ctcr_id>
2230

> <supplier_cmpd_id>
T0836

> <smiles>
COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC

> <pd_targets>
{PPPK-DHPS}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Antimalarial targets","Folate biosynthesis enzymes"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthase inhibitor"}

> <synonyms>
{SULFADOXINE,2447-57-6,2447576,Sulphadoxine,Sulforthomidine,"4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide","4aminoN(5,6dimethoxypyrimidin4yl)benzenesulfonamide",Fanasil,Sulphormethoxine,S
ulfadoxin,Sulfadoxina,Sulfadoxinum,Fanzil,"Ro 4-4393","Ro 44393",Benzenesulfonamide,4-amino-N-(5,4aminoN(5,6-dimethoxy-4-pyri,6dimethoxy4pyri,T0836,Prestw-1094,Sulfadoxine}

> <pdid>
PD000200

> <targets>
{Antibiotic,HIV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{17134}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.5017    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  5
    5.2032    2.9990    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18270

> <plate>
PLATE 006

> <well>
G14

> <supplier_cmpd_name>
Valproic acid sodium salt

> <ctcr_id>
3725

> <supplier_cmpd_id>
T1602

> <smiles>
[Na+].CCCC(CCC)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium valproate","Sodium 2-propylpentanoate","Sodium 2propylpentanoate",1069-66-5,1069665,"Valproate sodium","Valproic acid sodium salt","Valproic acid sodium",Epilim,"Valproic Acid (sodium salt)",
"Pentanoic acid, 2-propyl-, sodium salt","Pentanoic acid, 2propyl, sodium salt","Sodium 2-propylvalerate","Sodium 2propylvalerate",2-Pr,2Pr,T1602,1500606,"VALPROATE SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{16760703}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18271

> <plate>
PLATE 006

> <well>
G15

> <supplier_cmpd_name>
SMER28

> <ctcr_id>
11488

> <supplier_cmpd_id>
T3155

> <smiles>
C=CCNc1ncnc2c1cc(cc2)Br

> <pd_targets>
{NCOA3,HTT,ALDH1A1,HPGD,LMNA,KDM4E,NS1,NCOA1,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Enzyme,"Other nuclear protein",Writer,Oxidoreductase,Eraser,Kinase,"Histone acetyltransferase","Lysine demethylase","Protein Kinase","SRC family","Jumonj
i domain-containing","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases",Atypical,"Ph
osphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations",Mitotic,"Regulation of lipid metabolism by PPARalpha","Gener
ic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Metabolism of steroids","PPARA activates gene expression","T
ranscriptional Regulation by MECP2","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcriptional Regulation by TP53","R
egulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","Nuclear Envelope (NE) Reasse
mbly","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradati
on"}

> <broad_targets>
{SNCA}

> <broad_moa>
{"autophagy inducer"}

> <synonyms>
{SMER28,307538-42-7,307538427,"SMER 28",N-Allyl-6-bromoquinazolin-4-amine,NAllyl6bromoquinazolin4amine,6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine,6bromoN(prop2en1yl)quinazolin4amine,SMER-28,6-Bromo-
N-2-propenyl-4-quinazolinamine,6BromoN2propenyl4quinazolinamine,6-bromo-N-prop-2-enylquinazolin-4-amine,6bromoNprop2enylquinazolin4amine,6-bromo-N-prop-2-enyl-4-quinazolinamine,6bromoNprop2enyl4quinaz
olinamine,CHEMBL494325,T3155}

> <pdid>
PD038696

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{1560402}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18272

> <plate>
PLATE 006

> <well>
G16

> <supplier_cmpd_name>
CI994

> <ctcr_id>
415

> <supplier_cmpd_id>
T1888

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N

> <pd_targets>
{HDAC1,HDAC3,HDAC2,HDAC10,HDAC11,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 bindin
g ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Tacedinaline,112522-64-2,112522642,ci-994,ci994,4-acetamido-N-(2-aminophenyl)benzamide,4acetamidoN(2aminophenyl)benzamide,Acetyldinaline,"CI 994",4-acetylamino-N-(2'-aminophenyl)benzamide,4acetylamin
oN(2'aminophenyl)benzamide,"CI994 (Tacedinaline)",Tacedinalina,"Goe 5549",Goe-5549,Goe5549,"PD 123654",N-acetyldinaline,Nacetyldinaline,PD-123654,PD123654,T1888,S2818,CI994}

> <pdid>
PD003432

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2746}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18273

> <plate>
PLATE 006

> <well>
G17

> <supplier_cmpd_name>
2-Aminobenzenesulfonamide

> <ctcr_id>
1473

> <supplier_cmpd_id>
T2187

> <smiles>
Nc1ccccc1[S](N)(=O)=O

> <pd_targets>
{CA1,CA2,CA9,CA4,CA6,MTCA2,CA5A,CA13,CYNT,NCE103,MTCA1,CA14,CA5B,CA12,CA7,CA15,AMPC}

> <pathway_gtopdb>
{Enzyme,Lyase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Cellular responses to stres
s","Reversible hydration of carbon dioxide","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA12,CA14,CA2,CA6,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW91,2-Aminobenzenesulfonamide,2Aminobenzenesulfonamide,3306-62-5,3306625,Orthanilamide,o-Aminobenzenesulfonamide,oAminobenzenesulfonamide,o-Sulfanilamide,oSulfanilamide,"Benzenesulfonamide, 2-ami
no-","Benzenesulfonamide, 2amino",2-Amino-benzenesulfonamide,"Benzenesulfonamide, o-amino-","Benzenesulfonamide, oamino",MFCD00007932,2-aminobenzene-1-sulfonamide,2aminobenzene1sulfonamide,CHEMBL6705,
o-Aminoben,oAminoben,T2187,Prestw-913}

> <pdid>
PD000695

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{72894}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   15.4421   -5.0414    0.0000 C   0  0
   13.9500   -5.1959    0.0000 N   0  0
   12.9481   -4.0796    0.0000 C   0  0
   11.5957   -4.6984    0.0000 C   0  0
   11.7312   -6.1795    0.0000 C   0  0
   13.1980   -6.4937    0.0000 N   0  0
   10.2960   -3.9481    0.0000 C   0  0
   10.2960   -2.4481    0.0000 C   0  0
    8.9970   -1.6981    0.0000 C   0  0
    7.6979   -2.4481    0.0000 C   0  0
    7.6979   -3.9481    0.0000 C   0  0
    8.9970   -4.6981    0.0000 C   0  0
    6.3982   -1.6977    0.0000 S   0  0
    5.0994   -2.4481    0.0000 O   0  0
    6.3984   -3.1977    0.0000 O   0  0
    6.3972   -0.1968    0.0000 N   0  0
    5.1831    0.6621    0.0000 C   0  0
    5.6458    2.0890    0.0000 C   0  0
    7.1458    2.0899    0.0000 C   0  0
    7.6102    0.6637    0.0000 C   0  0
    8.0282    3.3008    0.0000 C   0  0
    9.5206    3.1427    0.0000 C   0  0
   10.4045    4.3556    0.0000 C   0  0
    9.7960    5.7266    0.0000 O   0  0
   11.8970    4.1976    0.0000 N   0  0
   12.7809    5.4105    0.0000 C   0  0
   12.1700    6.7805    0.0000 C   0  0
   13.0510    7.9946    0.0000 C   0  0
   14.5429    7.8387    0.0000 C   0  0
   15.1538    6.4687    0.0000 C   0  0
   14.2728    5.2547    0.0000 C   0  0
   14.8838    3.8847    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 27  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 37  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18274

> <plate>
PLATE 006

> <well>
G18

> <supplier_cmpd_name>
4SC-202 tosylate

> <ctcr_id>
12324

> <supplier_cmpd_id>
T4477

> <smiles>
CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N

> <pd_targets>
{HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Disorders of Developmental Biology","Disorders of Nervous System Development","Pervasive developmental disorders","Loss of function of MECP2 in Rett syndrome","Loss of MECP2 binding ability 
to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"SC202 TOSYLAT",4SC-202,4SC202,1186222-89-8,1186222898,"domatinostat tosylate","Domatinostat (tosylate)",UNII-9PW28FR8VD,UNII9PW28FR8VD,9PW28FR8VD,910462-43-0,910462430,"4SC-202 tosylate","4SC202 tos
ylate","4SC 202",SCHEMBL1613945,SCHEMBL1613947,EX-A761,EXA761,AOB87342,BCP25159,EX-A3012,EXA3012,ZB1528,HY-16012,HY16012,T4477}

> <pdid>
PD012476

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC5,HDAC9,HDAC10,HDAC11}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{44217246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13  9  0  0  0  0            999 V2000
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 N   0  0
   19.1999    0.3750    0.0000 Cl  0  0
   16.6999    0.3750    0.0000 Cl  0  0
   14.1999    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18275

> <plate>
PLATE 006

> <well>
G19

> <supplier_cmpd_name>
Spermidine hydrochloride

> <ctcr_id>
12325

> <supplier_cmpd_id>
T5080

> <smiles>
C(CCNCCCN)CN.Cl.Cl.Cl

> <pd_targets>
{LMNA,FFP,KCNJ2,CA14,CA1,CA7,THPO,CYP2C9,CA12,CHRM1,CA2,CA3,CA5B,CA6,CA13,CA4,CA15,CA5A,CA9,CYP1A2,MTOR,KCNJ4}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Ion channel","Unclassified protein","Membrane receptor",Transferase,"Voltage-gated ion channel",Lyase,"Cytochrome P450","Family A G protein-coupled receptor",Kinase,"P
otassium channels","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Inwardly rectifying potassium channel","Cytochrome P450 family 2C",
"Monoamine receptor","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Carbonic anhydrases","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Potassium channels","CYP2 family: drug meta
bolising subset","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Immune System",Hemostasis,"Signal Transduction","Transport of small molecules","Cellular responses to external stimuli","Gene expression (Transcription)",Mi
totic,"Transmission across Chemical Synapses","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Biological oxidations","
Signaling by GPCR","O2/CO2 exchange in erythrocytes","Cellular responses to stress","RNA Polymerase II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Signa
ling by Interleukins","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","GPCR ligand binding","Erythrocytes take up carbon dioxide and release oxygen","Cellular respon
se to hypoxia","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","GABA receptor activation","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Class A/1 (
Rhodopsin-like receptors)","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Mitotic Anaphase","GABA B receptor activation","Interleukin-12 signaling",X
enobiotics,"Amine ligand-binding receptors","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of GABAB receptors","Gene and protein expression by JAK-STAT signaling after In
terleukin-12 stimulation","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","In
itiation of Nuclear Envelope (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{"Spermidine trihydrochloride",334-50-9,334509,"Spermidine hydrochloride","N1-(3-Aminopropyl)butane-1,4-diamine trihydrochloride","N1(3Aminopropyl)butane1,4diamine trihydrochloride","N-(3-Aminopropyl)
-1,4-butanediamine trihydrochloride","N(3Aminopropyl)1,4butanediamine trihydrochloride","Spermidine (trihydrochloride)",UNII-1O14BED398,UNII1O14BED398,1,T5080}

> <pdid>
PD000288

> <targets>
{"NMDA receptor",Autophagy}

> <classes>
{Neuroscience,Autophagy}

> <pubchem_cids>
{9539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8138    3.8602    0.0000 C   0  0
   -3.3512    5.2871    0.0000 C   0  0
   -1.8512    5.2880    0.0000 C   0  0
   -0.9688    6.4989    0.0000 C   0  0
    0.5237    6.3408    0.0000 C   0  0
    1.4076    7.5537    0.0000 C   0  0
    0.7990    8.9247    0.0000 O   0  0
    2.9000    7.3956    0.0000 N   0  0
    3.7835    8.6079    0.0000 O   0  0
   -1.3868    3.8617    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  2  0
 24 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18276

> <plate>
PLATE 006

> <well>
G20

> <supplier_cmpd_name>
Resminostat hydrochloride

> <ctcr_id>
7525

> <supplier_cmpd_id>
T4370

> <smiles>
CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2

> <pd_targets>
{HDAC8,HDAC3,HDAC1,HDAC6}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Disorders of Developmental Biology","RNA Polymerase II Transcription","M Phase","Disorders of Nervous System Development","Generic Tran
scription Pathway","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","RUNX2 reg
ulates bone development","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiati
on"}

> <broad_targets>
{HDAC1,HDAC3,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Resminostat,864814-88-0,864814880,4SC-201,4SC201,RAS2410,"Resminostat (RAS2410)",BYK408740,UNII-1578EUB98L,UNII1578EUB98L,RAS-2410,1578EUB98L,BYK-408740,"Resminostat (INN)",P7D,"4SC 201","Resminostat
 4SC-201","Resminostat 4SC201","Resminostat (4SC-201)","Resminostat (4SC201)",cc-349,cc349,SCHEMBL295540,SCHEMBL295541,GTPL7502,CHEM,T4370,S2693,"Resminostat hydrochloride"}

> <pdid>
PD010883

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{11609955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20  8  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18277

> <plate>
PLATE 006

> <well>
G21

> <supplier_cmpd_name>
Rheic Acid

> <ctcr_id>
12326

> <supplier_cmpd_id>
T2997

> <smiles>
OC(=O)c1cc(O)c2C(=O)c3c(cccc3O)C(=O)c2c1

> <pd_targets>
{MEX-5,PLEC,KMT2A,MEN1,RECQL,KDM4E,FFP,TXNRD1,THRB,ALD,CYP3A4,PTPN7,CDK2,HSP90AA1,HSP90AB1,CASP1,MAPT,RORC,TSHR,AMPC,HSD17B10,TDP1,HIF1A,POS-1,BCHE,LMNA,CASP7,ALDH1A1,ALOX15,ACHE,POLB,ALOX12,HPGD,BLM,
NR1H3,NR1H2,ALOX5}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Epigenetic regulator",Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein",Reader,Eraser,Transferase,Oxidoreductase,"Nuclear recep
tor","Cytochrome P450",Phosphatase,Kinase,Protease,"Family A G protein-coupled receptor",Hydrolase,Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","P
rotein Phosphatase","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Tyro
sine protein phosphatase","CMGC protein kinase group","Cysteine protease CD clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H",
"Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","CMGC protein kinase CDK family","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","N
uclear hormone receptor subfamily 1 group H member 3","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","G protein-coupled receptors"
,"Acetylcholine turnover","Eicosanoid turnover","Heat shock proteins","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CD
: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"Prostaglandin synthases","1H. Liver X receptor-like receptors","Cyclin-dependent kinase (
CDK) family","C14: Caspase","CDK1 subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Immune System","Neuronal System",Disease,"DNA Repair","Cellular responses to external stimuli","Cell Cyc
le",Apoptosis,"RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Infectio
us disease","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Cellular responses to stress",Mitotic,"Biological oxidations","Base Excision Repair","Apoptotic execution phas
e","Generic Transcription Pathway",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission"
,"Leishmania infection","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Cellular response to hypoxia","Phospholipid metabolism","M Phase","Intrinsic Pathway for Apoptosis","
Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Mitotic G2-G2/M phases","Apoptotic cleavage of cellular proteins","Transcriptional Regulat
ion by TP53","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Transcriptional reg
ulation by RUNX3","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphas
e","Apoptotic factor-mediated response","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","G2/M Transition","Caspase-mediated cleavage of cytoskeletal proteins","TP53 Regulates Metabolic Genes","SUMOylation of intracellular receptors","Bi
osynthesis of maresins","Interleukin-37 signaling","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events","RUNX3 Regulates Immune Respo
nse and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Mitotic Anaphase","Cytochrome c-mediated apoptotic response","Biosynthesis of DPAn-3 SPM
s","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Centrosome maturation","Biosynthesis of maresin-like SPMs","Regul
ation of TP53 Expression and Degradation","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived mares
ins","Homologous DNA Pairing and Strand Exchange","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulati
on of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{}

> <synonyms>
{DSSTox_GSID_26000,DSSToxGSID26000,DSSTox-GSID-26000,"DSSTox GSID 26000",Rhein,478-43-3,478433,Monorhein,"Rheic acid","Rhubarb Yellow","Cassic acid","4,5-Dihydroxyanthraquinone-2-carboxylic acid","4,5
Dihydroxyanthraquinone2carboxylic acid","4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid","4,5dihydroxy9,10dioxo9,10dihydroanthracene2carboxylic acid","Chrysazin-3-carboxylic acid","
Chrysazin3carboxylic acid","Rheinic a",T2997,"Rheic Acid"}

> <pdid>
PD012049

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{10168}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18278

> <plate>
PLATE 006

> <well>
G22

> <supplier_cmpd_name>
RG2833

> <ctcr_id>
93

> <supplier_cmpd_id>
T6639

> <smiles>
Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc2ccccc2N

> <pd_targets>
{HDAC3,HDAC1,HDAC2,NCOR2,HDAC8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Disorders of Nervous System Development","Generic Transcription 
Pathway","M Phase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity",
"Mitotic Anaphase","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatid
s"}

> <broad_targets>
{HDAC1,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RG2833,1215493-56-3,1215493563,RG-2833,"RGFP 109",RGFP109,"RG2833 (RGFP109)",N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide,N(6((2Aminophenyl)amino)6oxohexyl)4methylbenzamide,UNII-17V14R89
EU,UNII17V14R89EU,RGFP-109,N-(6-(2-Aminophenylamino)-6-oxohexyl)-4-methylbenzamide,N(6(2Aminophenylamino)6oxohexyl)4methylbenzamide,17V14R89EU,N-(6-(2-aminoanilino,N(6(2aminoanilino,T6639,S7292,RG2833
(RGF109)}

> <pdid>
PD010362

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{56654642}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 N   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
    6.4995    5.2440    0.0000 C   0  0
    7.7973    5.9962    0.0000 C   0  0
    7.7950    7.4962    0.0000 C   0  0
    6.4948    8.2442    0.0000 C   0  0
    5.1969    7.4921    0.0000 C   0  0
    5.1993    5.9921    0.0000 C   0  0
    9.0920    8.2513    0.0000 C   0  0
    9.0875    9.7521    0.0000 N   0  0
   10.3828   10.5088    0.0000 C   0  0
   10.3752   12.0087    0.0000 C   0  0
    9.0724   12.7522    0.0000 O   0  0
    7.7772   11.9957    0.0000 C   0  0
    7.7847   10.4957    0.0000 C   0  0
    6.4994   -0.7575    0.0000 N   0  0
    5.2016   -1.5096    0.0000 C   0  0
    5.2039   -3.0096    0.0000 C   0  0
    6.5042   -3.7576    0.0000 N   0  0
    7.8020   -3.0055    0.0000 C   0  0
    7.7996   -1.5055    0.0000 C   0  0
    6.5065   -5.2576    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18279

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
OICR-9429

> <ctcr_id>
11547

> <supplier_cmpd_id>
T6916

> <smiles>
c1c(c(cc(=O)[nH]1)C(F)(F)F)C(=O)Nc1c(ccc(c1)c1cc(ccc1)CN1CCOCC1)N1CCN(CC1)C

> <pd_targets>
{WDR5}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{"Other protein targets","WD repeat-containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{WDR5}

> <broad_moa>
{"WDR5/MLL interaction inhibitor"}

> <synonyms>
{ICR942,OICR-9429,OICR9429,1801787-56-3,1801787563,CHEMBL3798846,"OICR 9429",GTPL8231,SCHEMBL20896072,BCP18185,EX-A2417,EXA2417,BDBM50164794,MFCD28411621,NSC786093,NSC788992,s7833,AKOS025147341,ZINC23
1558892,CCG-270032,CCG270032,CS-5776,CS5776,NSC-786093,NSC-788992,SB19642,NCGC00371263-02,NCGC0037126302,T6916}

> <pdid>
PD000011

> <targets>
{WDR5}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{91623360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 Cl  0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -6.9296    6.1782    0.0000 C   0  0
   -8.3884    6.4678    0.0000 N   0  0
   -8.5476    7.9593    0.0000 N   0  0
   -7.1783    8.5716    0.0000 C   0  0
   -6.1728    7.4585    0.0000 O   0  0
   -6.8686   10.0401    0.0000 C   0  0
   -7.9036   11.1189    0.0000 C   0  0
   -7.4845   12.5592    0.0000 C   0  0
   -6.0277   12.9164    0.0000 C   0  0
   -4.9899   11.8334    0.0000 C   0  0
   -5.4090   10.3931    0.0000 C   0  0
   -5.6084   14.3575    0.0000 C   0  0
   -5.1893   15.7977    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18280

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
G007-LK

> <ctcr_id>
11868

> <supplier_cmpd_id>
T6842

> <smiles>
CS(=O)(=O)c1cnc(cc1)c1nnc(n1c1ccccc1Cl)/C=C/c1nnc(o1)c1ccc(cc1)C#N

> <pd_targets>
{TNKS2,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN stability and activity"}

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{007L,G007-LK,G007LK,1380672-07-0,1380672070,CHEMBL2325503,4hyf,C25H16ClN7O3S,SCHEMBL9904844,SCHEMBL9904845,AOB4444,EX-A656,EXA656,"G007 LK;G007LK",G-007-LK,3686AH,BDBM50427989,s7239,ZINC95582938,CCG-
269912,CCG269912,NCGC00390587-01,NCGC0039058701,AC-33045,AC33045,AS-75199,AS75199,B5830,A1-02247,A102247,J-690154,J690154,Q27451850,1AK,T6842}

> <pdid>
PD012851

> <targets>
{TNKS1,TNKS2}

> <classes>
{Metabolism}

> <pubchem_cids>
{67960134}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1965   -1.5089    0.0000 O   0  0
    5.1943   -3.0089    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 N   0  0
    2.5930   -4.5047    0.0000 C   0  0
    6.4932   -3.7607    0.0000 C   0  0
    7.7947   -3.0149    0.0000 C   0  0
    9.0914   -3.7690    0.0000 C   0  0
    9.0867   -5.2689    0.0000 C   0  0
    7.7853   -6.0149    0.0000 C   0  0
    6.4886   -5.2608    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18281

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
JAK2 Inhibitor V

> <ctcr_id>
11515

> <supplier_cmpd_id>
T3042

> <smiles>
O=C(C(CCc1ccccn1)(CCc1ccccn1)C)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{195371-52-9,195371529,"NSC 42834","JAK2 Inhibitor V, Z3","JAK2 Inhibitor V Z3",NSC42834,NSC-42834,2-methyl-1-phenyl-4-(pyridin-2-yl)-2-(2-(pyridin-2-yl)ethyl)butan-1-one,2methyl1phenyl4(pyridin2yl)2(
2(pyridin2yl)ethyl)butan1one,"JAK2 Inhibitor V;Z3",MLS002608474,2-methyl-1-phenyl-4-pyridin-2-yl-2-(2-pyri,2methyl1phenyl4pyridin2yl2(2pyri,T3042,"JAK2 Inhibitor V"}

> <pdid>
PD017736

> <targets>
{JAK2,"JAK2 (V617F)"}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{238484}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   14.2688   -3.7400    0.0000 C   0  0
   14.2761   -5.2400    0.0000 O   0  0
   12.9805   -5.9975    0.0000 C   0  0
   12.9857   -7.4975    0.0000 C   0  0
   11.6892   -8.2520    0.0000 C   0  0
   10.3875   -7.5065    0.0000 C   0  0
   10.3824   -6.0065    0.0000 C   0  0
   11.6789   -5.2520    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
    9.0914   -9.7587    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
   -1.4259   -3.0331    0.0000 C   0  0
   -0.6691   -1.7380    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 29 34  1  0
 34 24  1  0
 14 35  1  0
 35 36  1  0
 36 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18282

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
NVP-TNKS656

> <ctcr_id>
11604

> <supplier_cmpd_id>
T3261

> <smiles>
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc(=O)c3c(CCOC3)[nH]2)CC1

> <pd_targets>
{TNKS2,TNKS,PARP2,WNT3A}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Disease,"Intracellular signaling by second messengers","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","PI
P3 activates AKT signaling","Resolution of Abasic Sites (AP sites)","Signaling by WNT in cancer","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Signa
ling by RNF43 mutants","Regulation of PTEN stability and activity","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{VPTNKS65,NVP-TNKS656,NVPTNKS656,1419949-20-4,1419949204,TNKS656,NVP-TNKS-656,TNKS-656,CHEMBL2419706,TNK-S656,"TNKS 656",SCHEMBL14638273,SCHEMBL21843258,GTPL10674,BCP28685,EX-A2627,EXA2627,BDBM5043979
1,ZINC96283562,AKOS027323458,CCG-269654,CCG269654,"example 5 (WO2013012723A1)",co,T3261}

> <pdid>
PD071440

> <targets>
{TNKS2}

> <classes>
{Metabolism}

> <pubchem_cids>
{136237316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 O   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  9 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18283

> <plate>
PLATE 006

> <well>
H7

> <supplier_cmpd_name>
WHI-P131

> <ctcr_id>
6128

> <supplier_cmpd_id>
T2045

> <smiles>
COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC

> <pd_targets>
{RET,LCK,ALK,EGFR,KDR,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","TKL protein kinase STKR family","Tyrosin
e protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIV RTKs: RET","Src family","Type XIX RTKs: L
eukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (J
akA) family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Signal Transduction","Immune System","Nervous system development","Infectious disease","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cytokine Signalin
g in Immune system","Axon guidance","HIV Infection","GPCR downstream signalling","Signaling by VEGF","Signaling by Interleukins","RET signaling","Host Interactions of HIV factors","G alpha (q) signall
ing events","VEGFA-VEGFR2 Pathway","Interleukin-2 family signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated 
cell proliferation","Interleukin-15 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","EGFR Transactivation by Gastrin","Nef Mediated CD4 Down
-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HIP131 (JAK3 INHIBITOR 1",JANEX-1,JANEX1,202475-60-3,202475603,WHI-P131,WHIP131,"jak3 inhibitor i","4-(6,7-dimethoxyquinazolin-4-ylamino)phenol","4(6,7dimethoxyquinazolin4ylamino)phenol","4-((6,7-di
methoxyquinazolin-4-yl)amino)phenol","4((6,7dimethoxyquinazolin4yl)amino)phenol","Janex 1",CHEMBL405130,"4-((6,7-dimethoxy-4-quinazolinyl)amino)-phenol","4((6,7dimethoxy4quinazolinyl)amino)phenol",Phe
nol,4-,4,T2045,SY-WHI-P131,"WHI-P131 (JAK3 Inhibitor 1)"}

> <pdid>
PD012567

> <targets>
{JAK3,JAK}

> <classes>
{Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   16.8999    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18284

> <plate>
PLATE 006

> <well>
H8

> <supplier_cmpd_name>
PHYTOL

> <ctcr_id>
12327

> <supplier_cmpd_id>
T3254

> <smiles>
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Phytol,"3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL","3,7,11,15TETRAMETHYL2HEXADECEN1OL",7541-49-3,7541493,"3,7,11,15-Tetramethylhexadec-2-en-1-ol","3,7,11,15Tetramethylhexadec2en1ol",150-86-7,150867,"(E)
-3,7,11,15-tetramethylhexadec-2-en-1-ol","(E)3,7,11,15tetramethylhexadec2en1ol","2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-","2Hexadecen1ol, 3,7,11,15tetramethyl",MFCD00151280,2-Hexadecen-1-ol,2Hexadece
n1ol,3,7,11,15-tetramethy,15tetramethy,T3254,PHYTOL}

> <pdid>
PD001960

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{5366244}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 Br  0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Br  0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 22 11  1  0
 20 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18285

> <plate>
PLATE 006

> <well>
H9

> <supplier_cmpd_name>
WHI-P97

> <ctcr_id>
12328

> <supplier_cmpd_id>
T4657

> <smiles>
Brc1cc(cc(Br)c1O)Nc3ncnc2cc(OC)c(cc23)OC

> <pd_targets>
{MKNK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase MAPKAPK family","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","MAPK-Activated Protein Kinase (MAPKAPK) family","MKN subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR","Signaling by FGFR4","Negative regulation of FGFR4 signaling","Spry regulation of FGF signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HIP9,WHI-P97,WHIP97,211555-05-4,211555054,"2,6-dibromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","2,6dibromo4((6,7dimethoxyquinazolin4yl)amino)phenol",CHEMBL421942,"2,6-Dibromo-4-((6,7-dimethoxy
-4-quinazolinyl)amino)phenol","2,6Dibromo4((6,7dimethoxy4quinazolinyl)amino)phenol","2,6-Dibromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol","2,6Dibromo4((6,7dimethoxyquinazolin4yl)amino)phenol",Ph
enol,2,6-dibromo-4-((6,6dibromo4((6,7-dimet,7dimet,T4657}

> <pdid>
PD013031

> <targets>
{JAK3}

> <classes>
{"Angiogenesis/Chromatin/Epigenetic/Chromatin/Epigenetic/Stem Cells"}

> <pubchem_cids>
{3796}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
   11.5876   -0.8402    0.0000 O   0  0
   11.5876   -2.3402    0.0000 C   0  0
   10.2883   -3.0898    0.0000 O   0  0
   12.8875   -3.0902    0.0000 C   0  0
   14.1875   -2.3402    0.0000 C   0  0
   14.1890   -0.8394    0.0000 C   0  0
   12.8904   -0.0886    0.0000 O   0  0
   15.4882   -0.0898    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18286

> <plate>
PLATE 006

> <well>
H10

> <supplier_cmpd_name>
Rosiglitazone maleate

> <ctcr_id>
6132

> <supplier_cmpd_id>
T1622

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rosiglitazone maleate",155141-29-0,155141290,Avandia,"Rosiglitazone (maleate)","BRL 49653C",BRL-49653C,BRL49653C,Avandamet,BRL-49653-C,Nyracta,"Rosiglitazone XR","Rosiglitazone Maleate (USAN)",Venvi
a,CHEBI:8892,"BRL 49653-C",SMR000471612,"Avandia (TN)",SB-20684,SB20684,T1622,SAM001246610,CPD000471612}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281055,25058199,11328950}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    4.0524   -4.4217    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8019   -5.7196    0.0000 C   0  0
    3.3017   -5.7202    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 F   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22  7  1  0
 22 23  1  0
 23  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18287

> <plate>
PLATE 006

> <well>
H11

> <supplier_cmpd_name>
Pyridone 6

> <ctcr_id>
3888

> <supplier_cmpd_id>
T3080

> <smiles>
CC(C)(C)c1[nH]c2c3ccc(F)cc3c4C(=O)NC=Cc4c2n1

> <pd_targets>
{PDGFRA,PDGFRB,MAP2K2,MAPK9,JAK3,JAK2,CDK2,PRKCA,MAPK11,MAPK12,MAPK13,MAPK14,FGFR2,MST1R,NTRK3,MAPK8,PRKACA,ROCK1,TEK,TBK1,JAK1,TYK2,FYN,MAPK1,MAPK3,LTK,CHEK1,PTK2,AKT1,PDPK1,IKBKB,CSK,FLT1,FGFR1,FGFR
3,FGFR4,RPS6KA3,IKBKE,GRK5,PRKD3,LRRK2,CLK4,HCK,KDR,ALK,RET,AURKB,PIM1,NTRK2,FLT4,DAPK3,MAP4K2,MAP2K1,PRKCQ,PRKAA1,TNK2,MELK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","AGC protein kinase group","Other protein kinase group","CAMK protein kinase group","TK
L protein kinase group","Tyrosine protein kinase PDGFR family","STE protein kinase STE7 family","CMGC protein kinase MAPK family","Tyrosine protein kinase JakA family","CMGC protein kinase CDK family"
,"AGC protein kinase PKC family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Trk family","AGC protein kinase PKA family","AGC protein kinase DMP
K family","Tyrosine protein kinase Tie family","Other protein kinase IKK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Alk family","CAMK protein kinase CAMK1 family","Tyrosine 
protein kinase Fak family","AGC protein kinase AKT family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Csk family","Tyrosine protein kinase VEGFR family","AGC protein kinase RSK famil
y","AGC protein kinase GRK family","CAMK protein kinase PKD family","TKL protein kinase LRRK family","CMGC protein kinase CLK family","TKL protein kinase STKR family","Tyrosine protein kinase Ret fami
ly","Other protein kinase AUR family","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK
 subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subfamily","Tyrosine protein kinase SrcA","CMGC p
rotein kinase ERK1","CAMK protein kinase CHK1 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase GRK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfam
ily","AGC protein kinase PKC delta subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE7 family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Cyclin-dependent ki
nase (CDK) family","Protein kinase C (PKC) family","Protein kinase A (PKA) family","DMPK family","Other protein kinases","CAMK-like (CAMKL) family","Akt (Protein kinase B","PKB) family","PDK1 family",
"RSK family","G protein-coupled receptor kinases (GRKs)","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","CLK family","PIM family","Death-associated kinase (DAPK) family","STE20 family","J
NK subfamily","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","Rho kinase","IKK family","CHK1 subfamily","RSK subfamily","GRK4 subfamily",
"Leucine-rich repeat kinase (LRRK) family","Aurora kinase (Aur) family","KHS subfamily","AMPK subfamily","MELK subfamily","Janus kinase (JakA) family","Type V RTKs: FGF (fibroblast growth factor) rece
ptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XII RTKs: TIE family of angiopoietin receptors","Src family","Type XI
X RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family","Csk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Cell Cycle","Gene expression (Transcription)",Disease,"Developmental Biology","DNA Repair",Metabolism,"Programmed Cell Death","Signaling by Receptor Tyrosine Ki
nases","Innate Immune System","Cytokine Signaling in Immune system",Mitotic,"RNA Polymerase II Transcription","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second
 messengers","Nervous system development","MAPK family signaling cascades","Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases",Apo
ptosis,"Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","GPCR downstream signalling","Signaling by 
FGFR in disease","Signaling by MST1","Mitotic G2-G2/M phases","Axon guidance","MAPK1/MAPK3 signaling","Interferon Signaling","HIV Infection","Homology Directed Repair","Leishmania infection","Oncogeni
c MAPK signaling","Signaling by VEGF","Sphingolipid metabolism","Signaling by PTK6","M Phase","FLT3 signaling in disease","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by 
NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-2 family signaling","G1 Phase","Transcriptional Regulation by TP53","G alpha (i) signalling events","Signaling by FGFR2 in disease","Si
gnaling by NTRK3 (TRKC)","G2/M Transition","Semaphorin interactions","RAF/MAP kinase cascade","Toll Like Receptor 4 (TLR4) Cascade","Antiviral mechanism by IFN-stimulated genes","Interferon alpha/beta
 signaling","Host Interactions of HIV factors","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Parasite infection","Signaling by RAS mutants","VEGF ligand-receptor inter
actions","G alpha (q) signalling events","Sphingolipid de novo biosynthesis","PTK6 promotes HIF1A stabilization","VEGFA-VEGFR2 Pathway","RET signaling","Mitotic Metaphase and Anaphase","Signaling by F
LT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Interleukin-15 signaling","Cyclin D a
ssociated events in G1","Regulation of TP53 Activity","Visual phototransduction","FGFR2 mutant receptor activation","Activated NTRK3 signals through PI3K","Centrosome maturation","Sema4D in semaphorin
 signaling","MyD88-independent TLR4 cascade","ISG15 antiviral mechanism","Regulation of IFNA signaling","The role of Nef in HIV-1 replication and disease pathogenesis","HDR through Homologous Recombin
ation (HRR)","Leishmania phagocytosis","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","Mitotic Anaphase","STAT5 activ
ation downstream of FLT3 ITD mutants","Activation of TRKA receptors","Prolonged ERK activation events","MAP kinase activation","Regulation of TP53 Expression and Degradation","The phototransduction ca
scade","Activated point mutants of FGFR2","Loss of proteins required for interphase microtubule organization from the centrosome","Sema4D induced cell migration and growth-cone collapse","TRIF(TICAM1)
-mediated TLR4 signaling","Nef and signal transduction","Homologous DNA Pairing and Strand Exchange","FCGR3A-mediated phagocytosis","Separation of Sister Chromatids","NGF-independant TRKA activation",
"Regulation of TP53 Activity through Phosphorylation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation",Inactivation,"recovery and regu
lation of the phototransduction cascade","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Presynaptic phase of homologous DNA pairing and strand exchange"
,"IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyridone 6",457081-03-7,457081037,"JAK Inhibitor I",Merck-5,Merck5,"CMP 6","Merck 5",CMP-6,CMP6,"2-tert-butyl-9-fluoro-3H-benzo(h)imidazo(4,5-f)isoquinolin-7(6H)-one","2tertbutyl9fluoro3Hbenzo(h)imi
dazo(4,5f)isoquinolin7(6H)one",CHEMBL21156,CHEBI:87103,"Compound # 2",2-tert-butyl-9-fluoro-1,2tertbutyl9fluoro1,6-dihydrobenzo(h)imidazo(4,6dihydrobenzo(h)imidazo(4,5-f)isoq,5f)isoq,T3080,"EMD 420099
",420099}

> <pdid>
PD005877

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5494425}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
  -11.2883   -0.9251    0.0000 C   0  0
   -9.9029   -1.5001    0.0000 N   0  0
   -9.7080   -2.9873    0.0000 C   0  0
   -8.3225   -3.5622    0.0000 C   0  0
   -7.1319   -2.6499    0.0000 N   0  0
   -7.3268   -1.1626    0.0000 C   0  0
   -8.7122   -0.5877    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 C   0  0
   -5.5470   -4.7092    0.0000 O   0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0
   -3.2310    0.3930    0.0000 O   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2754   -0.1347    0.0000 O   0  0
   -4.2272    1.4632    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18288

> <plate>
PLATE 006

> <well>
H12

> <supplier_cmpd_name>
LB-100

> <ctcr_id>
11736

> <supplier_cmpd_id>
T4449

> <smiles>
CN1CCN(CC1)C(=O)C1C2CCC(O2)C1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein phosphatase inhibitor"}

> <synonyms>
{B10,LB-100,LB100,1026680-07-8,1026680078,1632032-53-1,1632032531,"LB 1",1113025-87-8,1113025878,EMPM,"LB 100",SCHEMBL2832350,EX-A2210,EXA2210,s7537,AKOS003795667,CCG-267133,CCG267133,SB17253,AC-32634
,AC32634,T4449,T2068}

> <pdid>
PD071504

> <targets>
{PP2A}

> <classes>
{Metabolism}

> <pubchem_cids>
{3578572}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5923    1.5001    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
   10.4019   -4.4826    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18289

> <plate>
PLATE 006

> <well>
H13

> <supplier_cmpd_name>
Tofacitinib

> <ctcr_id>
7403

> <supplier_cmpd_id>
T6321

> <smiles>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N

> <pd_targets>
{RPS6KA1,ULK3,CAMK2A,CAMK2D,JAK1,TYK2,JAK3,PKN1,JAK2,ROCK2,RPS6KA6,PRKCD,NUAK2,TNK1,CAMK1,ABL1,MAP4K2,DCLK3,RPS6KA2,FYN,LCK,PKNB,LRRK2,STK3,MKNK2,PKN2,GRK7,DMPK,DCLK1,CAMK1D,RET,ROCK1,BMP2K}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","Other protein kinase group","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","TKL protein kinase group","AGC
 protein kinase RSK family","Other protein kinase ULK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase JakA family","AGC protein kinase PKN family","AGC protein kinase DMPK family",
"AGC protein kinase PKC family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","CAMK protein kinase DCAM
K1 family","Tyrosine protein kinase Src family","TKL protein kinase LRRK family","CAMK protein kinase MAPKAPK family","AGC protein kinase GRK family","Tyrosine protein kinase Ret family","Other protei
n kinase NAK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase NuaK subfamily","STE protein kinase KHS subfam
ily","Tyrosine protein kinase SrcA","STE protein kinase MST subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","RSK family","Other protein kinases","CAMK2 family","TK: Tyrosine kinase","Protein kinase N (PKN) family","DMPK family","Protein kinase C (PKC) family","C
AMK-like (CAMKL) family","CAMK1 family","STE20 family","DCAMKL family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","G protein-coupled receptor kinases (GRKs)","RSK sub
family","Unc-51-like kinase (ULK) family","Non-receptor tyrosine kinases (nRTKs)","Rho kinase","Delta subfamily","NuaK subfamily","KHS subfamily","Leucine-rich repeat kinase (LRRK) family","MST subfam
ily","MKN subfamily","Opsin/rhodopsin kinases","GEK subfamily","Receptor tyrosine kinases (RTKs)","Numb-associated kinase (NAK) family","Janus kinase (JakA) family","Ack family","Abl family","Src fami
ly","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Neuronal System","Cell Cycle","Developmental Biology",Disease,"Muscle contraction","Innate Immune System","Signaling by Hedgehog","Transmission across Chemical 
Synapses","Cytokine Signaling in Immune system","Signaling by Rho GTPases",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Infectious disease","Signaling by Non-Re
ceptor Tyrosine Kinases","Signaling by Hippo","Signaling by GPCR","Cardiac conduction","Toll-like Receptor Cascades","Hedgehog 'on' state","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Interferon Signaling","Signaling by Interleukins","RHO GTPase Effectors","Mitotic G1 phase and G1/S transition","Axon guidance","DAG and IP3 signaling","Leishmania infection","HIV Infection","Si
gnaling by PTK6","GPCR downstream signalling","Ion homeostasis","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Antiviral mechanism by IFN-stimulated gene
s","Interferon alpha/beta signaling","Interleukin-2 family signaling","RHO GTPases activate PKNs","G1 Phase","Semaphorin interactions","CaM pathway","Parasite infection","Host Interactions of HIV fact
ors","PTK6 promotes HIF1A stabilization","G alpha (i) signalling events","RET signaling","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","ISG15 antiviral mechanism"
,"Regulation of IFNA signaling","Interleukin-15 signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Cyclin D associated events in G1","Sema4D 
in semaphorin signaling","Calmodulin induced events","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","Visual phototransduction","MAP kinase activation","CREB1
 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Sema4D induced cell migration and growth-cone collapse","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated phagocy
tosis","Nef and signal transduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","The phototransduction cascade","MAPK targets/ Nuclear events medi
ated by MAP kinases","Ras activation upon Ca2+ influx through NMDA receptor","RSK activation","Nef Mediated CD4 Down-regulation",Inactivation,"recovery and regulation of the phototransduction cascade"
,"CREB phosphorylation"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{EX-A205,EXA205,BCPP000274,Tofacitinib,Tasocitinib,477600-75-2,477600752,CP-690550,CP690550,"CP 690550",racemic-tofacitinib,racemictofacitinib,1259404-17-5,1259404175,rac-Tofacitinib,racTofacitinib,"C
P-690,550","CP690,550","Tofacitinib (CP-690550,Tasocitinib)","Tofacitinib (CP690550,Tasocitinib)",UNII-87LA6FU830,UNII87LA6FU830,CHEMBL221959,CHEBI:71200,87LA6FU830,"477600-75-2 (free b","477600752 (f
ree b",S2789}

> <pdid>
PD003234

> <targets>
{JAK3,JAK}

> <classes>
{}

> <pubchem_cids>
{9926791}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   11.6769   -9.7719    0.0000 C   0  0
   11.6793   -8.2719    0.0000 C   0  0  2  0  0  0
   10.3815   -7.5198    0.0000 C   0  0
   10.3837   -6.0198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
   11.6841   -5.2719    0.0000 C   0  0
   12.9819   -6.0239    0.0000 C   0  0  2  0  0  0
   14.2821   -5.2760    0.0000 C   0  0
   12.9795   -7.5239    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  2  0
 22 23  1  0
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18290

> <plate>
PLATE 006

> <well>
H14

> <supplier_cmpd_name>
AZ6102

> <ctcr_id>
11642

> <supplier_cmpd_id>
T6768

> <smiles>
C[C@@H]1CN(c2ncc(c3ccc(c4nc(=O)c5ccn(C)c5[nH]4)cc3)c(C)c2)C[C@H](C)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ6102,1645286-75-4,1645286754,AZ-6102,CHEMBL4101890,"AZ 6102",SCHEMBL20956858,BCP16242,EX-A2329,EXA2329,BDBM50232346,s7767,AKOS027470286,ZINC230478986,ACN-052939,ACN052939,CCG-268985,CCG268985,CS-56
10,CS5610,SB17458,"AZ 6102;AZ-6102","AZ 6102;AZ6102",AC-31438,AC31438,BS-16114,BS16114,HY-12975,HY12975,J3.659.362H,T6768}

> <pdid>

> <targets>
{TNKS1,TNKS2,PARP}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{135905416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -4.5899    0.7511    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -0.7500    0.0400    0.0000 C   0  0  1  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
   -0.7500    1.4800    0.0000 C   0  0  1  0  0  0
   -0.4900    0.5144    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.0000   -2.1700    0.0000 C   0  0
   -1.1900   -1.3200    0.0000 C   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18291

> <plate>
PLATE 006

> <well>
H15

> <supplier_cmpd_name>
Curcumol

> <ctcr_id>
7784

> <supplier_cmpd_id>
T2853

> <smiles>
CC(C)C1C[C@@]23O[C@]1(O)CC(=C)C2CCC3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{W219224,SW219224-1,SW2192241,S2407,Curcumol}

> <pdid>
PD012050

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{71545751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -6.4990    5.2524    0.0000 O   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1949   12.0038    0.0000 Cl  0  0
   -3.8990    9.7520    0.0000 C   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18292

> <plate>
PLATE 006

> <well>
H16

> <supplier_cmpd_name>
GSK3787

> <ctcr_id>
7446

> <supplier_cmpd_id>
T1941

> <smiles>
FC(F)(F)c1ccc(nc1)[S](=O)(=O)CCNC(=O)c2ccc(Cl)cc2

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK3787,188591-46-0,188591460,GSK-3787,"GSK 3787",4-Chloro-N-(2-((5-(trifluoromethyl)-2-pyridinyl)sulfonyl)ethyl)benzamide,4ChloroN(2((5(trifluoromethyl)2pyridinyl)sulfonyl)ethyl)benzamide,CHEMBL5986
08,4-chloro-N-(2-(5-(trifluoromethyl)pyridin-2-yl)sulfonylethyl)benzamide,4chloroN(2(5(trifluoromethyl)pyridin2yl)sulfonylethyl)benzamide,Benzamide,4-chloro-N-(2-((5-(trifluoromethyl)-2-py,4chloroN(2(
(5(trifluoromethyl)2py,T1941,S8025}

> <pdid>
PD010261

> <targets>
{PPAR}

> <classes>
{}

> <pubchem_cids>
{2800647}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    2.5923    1.5001    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
   10.4019   -4.4826    0.0000 N   0  0
   14.2026   -0.7458    0.0000 O   0  0
   14.2026   -2.2458    0.0000 C   0  0
   12.9033   -2.9954    0.0000 O   0  0
   15.5026   -2.9958    0.0000 C   0  0
   16.8026   -2.2458    0.0000 C   0  0
   18.1011   -2.9966    0.0000 O   0  0
   16.8040   -0.7450    0.0000 C   0  0
   18.1040    0.0050    0.0000 C   0  0
   19.4026   -0.7458    0.0000 O   0  0
   18.1054    1.5050    0.0000 O   0  0
   16.8038   -3.7758    0.0000 C   0  0
   15.5051   -4.5264    0.0000 O   0  0
   18.1029   -4.5256    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 28 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18293

> <plate>
PLATE 006

> <well>
H17

> <supplier_cmpd_name>
Tofacitinib Citrate

> <ctcr_id>
7436

> <supplier_cmpd_id>
T2398

> <smiles>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tofacitinib citrate",540737-29-9,540737299,"Tasocitinib citrate",Xeljanz,"Tofacitinib (citrate)","Tofacitinib (CP-690550) Citrate","Tofacitinib (CP690550) Citrate","CP-690550 citrate","CP690550 citr
ate",UNII-O1FF4DIV0D,UNIIO1FF4DIV0D,"540737-29-9 (citrate)","540737299 (citrate)","CP 690550 citrate",O1FF4DIV0D,"CP-690,550-10","CP690,55010",CHEBI:71197,CP-69055,CP69055,T2398,S5001,"Tofacitinib Cit
rate"}

> <pdid>

> <targets>
{JAK,Apoptosis,Bacterial,Fungal,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{10174505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
  1 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18294

> <plate>
PLATE 006

> <well>
H18

> <supplier_cmpd_name>
Bavachinin

> <ctcr_id>
12329

> <supplier_cmpd_id>
T3056

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)OC)c1ccc(cc1)O

> <pd_targets>
{CES2,RORC,PPARG,CES1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group C","Nuclea
r hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors",Hydrolases,"1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Transcriptional regu
lation by RUNX3","Transcriptional Regulation by MECP2","RUNX3 Regulates Immune Response and Cell Migration","MECP2 regulates transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bavachinin A",UNII-VL3EV483SZ,UNIIVL3EV483SZ,VL3EV483SZ,Bavachinin,19879-30-2,19879302,MFCD06858307,(S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)2(4Hydroxyphenyl)7meth
oxy6(3methylbut2en1yl)chroman4one,"BRN 3629340","5-18-04-00132 (Beilstein Handbook Reference)","5180400132 (Beilstein Handbook Reference)",SCHEMBL4220751,4'-Hydroxy-7-metho,4'Hydroxy7metho,T3056}

> <pdid>
PD053588

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{10337211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 O   0  0
   -3.9051    5.2494    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 14 20  1  0
  2 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18295

> <plate>
PLATE 006

> <well>
H19

> <supplier_cmpd_name>
Mollugin

> <ctcr_id>
11538

> <supplier_cmpd_id>
T3673

> <smiles>
CC1(C=Cc2c(O1)c1ccccc1c(c2C(=O)OC)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mollugin,Rubimaillin,55481-88-4,55481884,"Methyl 6-hydroxy-2,2-dimethyl-2H-benzo(h)chromene-5-carboxylate","Methyl 6hydroxy2,2dimethyl2Hbenzo(h)chromene5carboxylate","methyl 6-hydroxy-2,2-dimethylben
zo(h)chromene-5-carboxylate","methyl 6hydroxy2,2dimethylbenzo(h)chromene5carboxylate","CCRIS 6432",Rubimailin,"Mollugin,(S)",CHEMBL446008,SCHEMBL2115949,ZINC7267,T3673}

> <pdid>
PD056706

> <targets>
{HER2,JAK2}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Tyrosine Kinase/Adaptors","Stem Cells"}

> <pubchem_cids>
{124219}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5010   -3.7399    0.0000 C   0  0
    7.7998   -2.9895    0.0000 C   0  0
    7.8001   -4.4895    0.0000 C   0  0
    9.0989   -3.7395    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
 27 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18296

> <plate>
PLATE 006

> <well>
H20

> <supplier_cmpd_name>
SR-18292

> <ctcr_id>
11861

> <supplier_cmpd_id>
T4353

> <smiles>
CC(C)(C)N(Cc1ccc(C)cc1)CC(O)COc3cccc2nccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R1829,SR-18292,SR18292,2095432-55-4,2095432554,"SR 18292",1-((1H-indol-4-yl)oxy)-3-(tert-butyl(4-methylbenzyl)amino)propan-2-ol,1((1Hindol4yl)oxy)3(tertbutyl(4methylbenzyl)amino)propan2ol,SCHEMBL2051
0353,BCP29112,EX-A3384,EXA3384,s8528,CCG-268246,CCG268246,AK686239,BS-16567,BS16567,HY-101491,HY101491,"SR 18292;",SR-18292;,SR18292;,CS-0021545,CS0021545,T4353}

> <pdid>
PD060414

> <targets>
{PGC-1¦Á,Autophagy,PGC-1±}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{129896798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  6 15  1  0
 15 16  3  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18297

> <plate>
PLATE 006

> <well>
H21

> <supplier_cmpd_name>
WP1066

> <ctcr_id>
3556

> <supplier_cmpd_id>
T2156

> <smiles>
CC(NC(=O)C(=Cc1cccc(Br)n1)C#N)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{HMS3656L10,AKOS026750371,AK-99218,AK99218,"AK 99218",DA-41141,DA41141,"DA 41141",FT-0700378,FT0700378,"FT 0700378",S2796,WP1066}

> <pdid>
PD010567

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{72752238}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18298

> <plate>
PLATE 006

> <well>
H22

> <supplier_cmpd_name>
GW 9662

> <ctcr_id>
4491

> <supplier_cmpd_id>
T2260

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2

> <pd_targets>
{LMNA,MAPT,MAPK1,TP53,CYP2C9,PPARG,CYP3A4,FTL,TSHR,CYP2C19,FFP,KMT2A,MEN1,THPO,PKM,CHRM1,CYP2D6,PMP22,NFKB1,CYP1A2,PYK,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Epigenetic regulator",Kinase,"Cytochrome P450","Nuclear receptor","Family A
 G protein-coupled receptor",Transferase,Reader,"Protein Kinase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)",Bromodo
main,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","CMGC protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family
 3A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Atypical protein kinase group","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nucle
ar hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 
family: drug metabolising subset","1C. Peroxisome proliferator-activated receptors","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"Mitoge
n-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Immune System",Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,Hemostasis,"Signal Transduction","Developmental Biology",Mitotic,"Tran
smission across Chemical Synapses","Innate Immune System","Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","Infectious d
isease","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Signaling by GPCR","Nervous system development","Cytokine Signaling in Immune system","M Phase","Neurotransmitt
er receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis 
of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Leishmania infection","Platelet Aggregation (Plug Formation)","Glucose metabolism","GPCR ligand binding","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) 
Cascade","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Bi
ogenesis","Leishmania parasite growth and survival",Glycolysis,"Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Mitotic Anaphase","Post NMD
A receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response",Xenobiotics,"MECP2 regulates transcription factors","Biosynthesis of maresins","Anti-i
nflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interleukin-1 signaling","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of
 AMPK downstream of NMDARs","MAP kinase activation","Stabilization of p53","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic 
acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{NCOA2,PPARG,RXRA}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GW9662,22978-25-2,22978252,2-Chloro-5-nitro-N-phenylbenzamide,2Chloro5nitroNphenylbenzamide,"GW 9662",2-Chloro-5-nitrobenzanilide,2Chloro5nitrobenzanilide,GW-9662,UNII-UM18UZV2YD,UNIIUM18UZV2YD,MFCD0
1215270,UM18UZV2YD,"benzamide, 2-chloro-5-nitro-N-phenyl-","benzamide, 2chloro5nitroNphenyl",MLS001056751,CHEBI:79993,2-Chloro-5-nitro-N-phenyl-benzamide,2-Chlor,2Chlor,T2260,S2915}

> <pdid>
PD002723

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{644213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18299

> <plate>
PLATE 006

> <well>
I3

> <supplier_cmpd_name>
Oroxylin A

> <ctcr_id>
12330

> <supplier_cmpd_id>
T6S1315

> <smiles>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O

> <pd_targets>
{FLT3,PRSS1,PRSS2,PRSS3,CREB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Protease,"Protein Kinase","Serine protease","TK protein kinase group","Serine protease PA clan","Tyrosine protein kinase PDGFR family","Serine protease S1A subfam
ily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by Insulin receptor","Toll-like Receptor Cascades","Insulin receptor signalling cascad
e","Toll Like Receptor 5 (TLR5) Cascade","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","PI3K Cascade","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kin
ases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxylin A",480-11-5,480115,Oroxylin,"5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one","5,7dihydroxy6methoxy2phenylchromen4one","5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one","5,7dihydroxy6m
ethoxy2phenyl4H1benzopyran4one","4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy6methoxy2phenyl",UNII-53K24Z586G,UNII53K24Z586G,"Baicalein 6-methyl ether;6-M
ethox","Baicalein 6methyl ether;6Methox",T6S1315}

> <pdid>
PD040563

> <targets>
{Autophagy,HIF/HIF Prolyl-Hydroxylase,Virus Protease}

> <classes>
{Autophagy,Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320315}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    8.5691   -9.6077    0.0000 O   0  0
    9.3169   -8.3073    0.0000 C   0  0
   10.8177   -8.3052    0.0000 N   0  0
   11.5704   -9.6026    0.0000 O   0  0
    8.5637   -7.0091    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 Cl  0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18300

> <plate>
PLATE 006

> <well>
I4

> <supplier_cmpd_name>
Minomustine

> <ctcr_id>
11634

> <supplier_cmpd_id>
T3516

> <smiles>
O=C(NO)CCCCCCc1nc2cc(N(CCCl)CCCl)ccc2n1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{EDO-S101,EDOS101,Tinostamustine,1236199-60-2,1236199602,"Tinostamustine free base",UNII-29DKI2H2NY,UNII29DKI2H2NY,Tinostamustine(EDO-S101),Tinostamustine(EDOS101),29DKI2H2NY,"EDO-S 101","EDOS 101",ED
O-S-101,"1236199-60-2 (free base)","1236199602 (free base)",Minomustine,"Tinostamustine (USAN)","Tinostamustine (USAN/INN)",SCHEMBL7915449,T3516}

> <pdid>
PD064856

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{46836227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18301

> <plate>
PLATE 006

> <well>
I5

> <supplier_cmpd_name>
Fludrocortisone acetate

> <ctcr_id>
594

> <supplier_cmpd_id>
T1666

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{NR3C1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormon
e receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"FOXO-mediated trans
cription","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{}

> <synonyms>
{CHEMBL4303446,HMS3712J04,CCG-220281,CCG220281,"Fluorocortisone acetate|||9-Fluorohydrocortisone acetate","Fluorocortisone acetate|||9Fluorohydrocortisone acetate",T1666,Prestw-281,"Fludrocortisone ac
etate"}

> <pdid>
PD002331

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73440814}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    6.8594   -0.2862    0.0000 C   0  0
    5.8760    0.8464    0.0000 C   0  0
    4.4000    0.5600    0.0000 C   0  0
    4.2200   -1.1700    0.0000 N   0  0
    2.7300   -2.3100    0.0000 C   0  0
    3.3354   -3.6824    0.0000 O   0  0
    1.0600   -2.6100    0.0000 C   0  0  1  0  0  0
    0.5100   -1.7100    0.0000 C   0  0
    1.1200   -0.8600    0.0000 S   0  0
    1.1200    0.1700    0.0000 S   0  0
    0.1700    0.8900    0.0000 C   0  0
   -0.7300    0.2000    0.0000 C   0  0
   -2.2400    0.4400    0.0000 C   0  0
   -2.2400    1.3600    0.0000 C   0  0
   -3.5000    1.7400    0.0000 C   0  0  2  0  0  0
   -4.3000    0.3600    0.0000 C   0  0
   -3.0600   -0.8000    0.0000 C   0  0
   -1.5902   -0.5006    0.0000 O   0  0
   -3.6400   -2.1100    0.0000 N   0  0
   -2.7700   -3.5200    0.0000 C   0  0  2  0  0  0
   -3.7604   -4.6549    0.0000 C   0  0
   -5.2325   -4.3670    0.0000 C   0  0
   -3.2741   -6.0739    0.0000 C   0  0
   -1.3000   -4.2000    0.0000 C   0  0
   -1.5134   -5.6847    0.0000 O   0  0
    0.3800   -3.9500    0.0000 N   0  0
   -3.5000    2.9300    0.0000 O   0  0
   -1.6300    3.7800    0.0000 C   0  0
   -1.9475    5.2460    0.0000 O   0  0
    0.9600    3.7800    0.0000 C   0  0  1  0  0  0
    1.8200    2.1800    0.0000 N   0  0
    3.3500    2.1800    0.0000 C   0  0
    4.0663    3.4979    0.0000 O   0  0
    1.8359    4.9889    0.0000 C   0  0
    1.2289    6.3606    0.0000 C   0  0
    3.3274    4.8292    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 33  2  0
 30 34  1  6
 34 35  1  0
 34 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18302

> <plate>
PLATE 006

> <well>
I6

> <supplier_cmpd_name>
Romidepsin

> <ctcr_id>
723

> <supplier_cmpd_id>
T6006

> <smiles>
C/C=C/1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

> <pd_targets>
{HDAC8,HDAC6,BRD4,HDAC9,HDAC1,HDAC2,HDAC4,HDAC3,NCOR2,HDAC7,NCOR1,HDAC10,HDAC11,HDAC5}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers
","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Mitotic Metaphase and 
Anaphase","Transcriptional regulation by RUNX2","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation
 by TP53","Mitotic Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Se
paration of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte ma
turation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Romidepsin,FK228,Depsipeptide,Istodax,"Antibiotic FR 901228",FR901228,128517-07-7,128517077,Chromadax,FK-228,"FR 901228",FR-901228,NSC-630176,NSC630176,C24H36N4O6S2,"FK 228",CHEMBL343448,CHEBI:61080,
NSC754143,UNII-CX3T89XQBK,UNIICX3T89XQBK,"Istodax (TN)",CX3T89XQBK,H,T6006,754143,"NSC 754143"}

> <pdid>
PD054134

> <targets>
{Apoptosis,HDAC}

> <classes>
{HDAC inhibitor,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5352062}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    3.9120   -5.2157    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 25  1  0
 33 34  1  6
 22 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 20  1  0
 39 40  1  1
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18303

> <plate>
PLATE 006

> <well>
I7

> <supplier_cmpd_name>
Hesperidin

> <ctcr_id>
1646

> <supplier_cmpd_id>
T1035

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
{APBA1,CACNA1B,CTDSP1,CALM1,GSK3B,POLB,KDM1A,TDP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Unclassified protein","Epigenetic regulator","Voltage-gated ion channel",Phosphatase,Kinase,Eraser,Hydrolase,"Voltage-gated calcium channel","Protein Phosphatase","Protein Kinas
e","Lysine demethylase","Serine/threonine protein phosphatase","CMGC protein kinase group","Lysine-specific demethylase","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Voltage-gate
d calcium channels","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"DNA Repair","Signal Transduction","Transmission across Chemical Synapses","Infectious disease","Base Excision Repair","Intracellular signaling by second messengers","DNA Do
uble-Strand Break Repair","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Presynaptic de
polarization and calcium channel opening","Nonhomologous End-Joining (NHEJ)","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucl
eotide patch replacement pathway","PTEN Regulation","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","PCNA-Dependent Long Patch Base Excision Repair","Regulatio
n of PTEN gene transcription","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Replication of the SARS-CoV-1 genome","Ras activation upon Ca2+ influx through NMDA re
ceptor"}

> <broad_targets>
{AURKB,CACNA1B}

> <broad_moa>
{"flavanone glycoside"}

> <synonyms>
{RESTW40,"RESTW 40",hesperidin,520-26-3,520263,"520 26 3",Cirantin,Hesperidoside,"Hesper bitabs",Hesperetin-rutinosid,Hesperetinrutinosid,"Hesperetin rutinosid",Hesperidine,Ciratin,(S)-(-)-Hesperidin,
(S)()Hesperidin,"(S) ( ) Hesperidin","NSC 441",T1035,Prestw-400,Hesperidin}

> <pdid>
PD001967

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10621}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.8249    2.8874    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1845    2.6395    0.0000 C   0  0
   -2.1785    3.7532    0.0000 C   0  0
   -2.6367    5.1815    0.0000 C   0  0
   -1.6289    6.2925    0.0000 C   0  0
   -0.1628    5.9753    0.0000 C   0  0
    0.2955    4.5470    0.0000 C   0  0
   -0.7123    3.4360    0.0000 C   0  0
    0.8478    7.0848    0.0000 C   0  0
    0.3920    8.5139    0.0000 O   0  0
    2.3142    6.7653    0.0000 N   0  0
    3.3243    7.8743    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18304

> <plate>
PLATE 006

> <well>
I8

> <supplier_cmpd_name>
Tubastatin A HCl

> <ctcr_id>
726

> <supplier_cmpd_id>
T6161

> <smiles>
Cl.CN1CCc2c(C1)c3ccccc3n2Cc4ccc(cc4)C(=O)NO

> <pd_targets>
{HDAC1,HDAC9,HDAC3,HDAC8,NCOR2,HDAC6,HDAC11,HDAC10,HDAC2,HDAC7,HDAC5,HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase 
II Transcription","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","M Phase","Generic Transcription Pathway","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX2 regulates bone development","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the
 NCoR/SMRT complex","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Tubastatin A HCl","Tubastatin A hydrochloride",1310693-92-5,1310693925,"Tubastatin A (Hydrochloride)",UHCM2AYJVX,UNII-UHCM2AYJVX,UNIIUHCM2AYJVX,"1310693-92-5 (HCl)","1310693925 (HCl)",1239262-52-2,1
239262522,C20H22ClN3O2,"Tubastatin A HCl salt",cc-256,cc256,CHEMBL3770936,SCHEMBL18526698,AOB6360,E,T6161,S2627}

> <pdid>
PD003582

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{57336514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
   -1.1705   -4.4017    0.0000 C   0  0
   -0.6001   -3.0144    0.0000 O   0  0
    0.8873   -2.8137    0.0000 C   0  0
    1.4440   -1.4074    0.0000 C   0  0
    2.9458   -1.2253    0.0000 C   0  0
    3.5167    0.1618    0.0000 O   0  0
    0.1097   -0.7860    0.0000 N   0  0
   -1.3709   -1.4257    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    2.3739    0.9186    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13  4  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18305

> <plate>
PLATE 006

> <well>
I9

> <supplier_cmpd_name>
PRIMA-1Met

> <ctcr_id>
16113

> <supplier_cmpd_id>
T4414

> <smiles>
COCC1(CO)N2CCC(CC2)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APR-246,PRIMA-1Met,HY-19980,Eprenetapopt,Eprenetapopt}

> <pdid>
PD003445

> <targets>
{Apoptosis,Autophagy,Ferroptosis,MDM-2/p53}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4440   -1.8462    0.0000 C   0  0
    5.5492   -0.6679    0.0000 C   0  0
    6.1638    0.7004    0.0000 C   0  0
    7.6561    0.8524    0.0000 O   0  0
    8.5338   -0.3640    0.0000 C   0  0
    7.9192   -1.7323    0.0000 C   0  0
    7.3224   -3.0632    0.0000 C   0  0
    8.8156   -2.9119    0.0000 N   0  0
    9.6940   -4.1288    0.0000 C   0  0
    9.0792   -5.4970    0.0000 O   0  0
   11.1872   -3.9775    0.0000 C   0  0
   12.0669   -5.1925    0.0000 C   0  0
   13.5589   -5.0382    0.0000 C   0  0
   14.4390   -6.2538    0.0000 C   0  0
   13.9625   -7.6627    0.0000 N   0  0
   15.1759   -8.5445    0.0000 C   0  0
   15.1757  -10.0428    0.0000 C   0  0
   13.8771  -10.7934    0.0000 F   0  0
   16.4749  -10.7925    0.0000 F   0  0
   15.1763  -11.5428    0.0000 F   0  0
   16.3895   -7.6630    0.0000 O   0  0
   15.9262   -6.2363    0.0000 N   0  0
   14.1714   -3.6689    0.0000 C   0  0
   13.2917   -2.4539    0.0000 C   0  0
   11.7997   -2.6082    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 32 33  1  0
 33 25  2  0
 24 34  2  0
 34 35  1  0
 35 36  2  0
 36 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18306

> <plate>
PLATE 006

> <well>
I10

> <supplier_cmpd_name>
TMP269

> <ctcr_id>
12331

> <supplier_cmpd_id>
T1857

> <smiles>
c1(nc(cs1)c1ccccc1)C1(CCOCC1)CNC(=O)c1cc(c2nc(C(F)(F)F)on2)ccc1

> <pd_targets>
{HDAC6,HDAC9,HDAC4,HDAC7,HDAC5,HDAC8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class IIa","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Generic Transcript
ion Pathway","Signaling by NOTCH1 in Cancer","M Phase","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Mitotic Metaphase and Anaphase","RUNX2 regulates bo
ne development","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister
 Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMP269,1314890-29-3,1314890293,TMP-269,"TMP 269",CHEMBL3110004,C25H21F3N4O3S,TMFO1,"compound 1 (PMID: 23524983)",GTPL7491,SCHEMBL6976560,AOB6266,EX-A452,EXA452,HMS3653K12,HMS3744M05,KUC113561N,BCP099
93,2760AH,BDBM50446481,MFCD26522023,s7324,ZINC95828732,AKOS02540522,T1857}

> <pdid>
PD010352

> <targets>
{HDAC4,HDAC5,HDAC7,HDAC9}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{53344908}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18307

> <plate>
PLATE 006

> <well>
I11

> <supplier_cmpd_name>
Pterostilbene

> <ctcr_id>
6632

> <supplier_cmpd_id>
T2888

> <smiles>
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1

> <pd_targets>
{ALOX5,CYP1A1,PTGS2,RORC,PTGS1,MAPK1,NQO2,KMT2A,MEN1,CYP1B1,RAB9A,FFP,NPC1,KDM4E,MAPT,GAA,GFER,ABCB1,TRPA1,ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Ion channel",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Kinase,Reader,Hydrolase,Transferase,Eraser
,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Tr
ansient receptor potential channel","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1B","Jumonji domain-containing","ABCB
 subfamily","Atypical protein kinase group","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Atypical protein kina
se BCR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Chromatin modifying enzy
mes","3.2.1.- Glycosidases","ATP-binding cassette transporter family","Voltage-gated ion channels",Lipoxygenases,"CYP1 family",Cyclooxygenase,"1F. Retinoic acid-related orphans","CMGC: Containing CDK"
,MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","ABCB subfamily","Transient Receptor Potential channels","Mitogen-activated protein kinases (MAP ki
nases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Transport of small molecules","Neuronal System",Disease,"Protein localization","Metabolism of lipids","Biological o
xidations","RNA Polymerase II Transcription","Innate Immune System","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Disease
s of metabolism","Mitochondrial protein import","Abacavir transport and metabolism","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of 
compounds","Generic Transcription Pathway","Fatty acid metabolism","Toll-like Receptor Cascades","Rho GTPase cycle","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal t
ransmission","Diseases of carbohydrate metabolism","Abacavir transmembrane transport","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Tran
scriptional regulation by RUNX3","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade","RHOBTB GTPase Cycle","LDL clearance","Activation of NMDA receptors and postsynaptic events","Glyco
gen storage diseases","TRP channels","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 casc
ade initiated on plasma membrane","Endogenous sterols","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3-derived 13-series 
resolvins","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","PPAR receptor agonist"}

> <synonyms>
{Pterostilbene,537-42-8,537428,trans-pterostilbene,transpterostilbene,"4-(3,5-Dimethoxystyryl)phenol","4(3,5Dimethoxystyryl)phenol","(E)-4-(3,5-dimethoxystyryl)phenol","(E)4(3,5dimethoxystyryl)phenol"
,"3',5'-Dimethoxy-4-stilbenol","3',5'Dimethoxy4stilbenol","4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol","4((E)2(3,5dimethoxyphenyl)ethenyl)phenol","4-((E)-2-(3,5-dimethoxyphenyl)vinyl)phenol","4((E)2
(3,5dimethoxyphenyl)vinyl)phenol",pterostil,T2888,SAM001246605,CPD000440694}

> <pdid>
PD000962

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{5281727}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8082   -4.6653    0.0000 C   0  0
   -6.2996   -4.8255    0.0000 F   0  0
   -3.9242   -5.8772    0.0000 F   0  0
   -5.4155   -6.0369    0.0000 F   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3241   -7.4920    0.0000 C   0  0
    6.7907   -7.8069    0.0000 O   0  0
    7.5434   -6.5094    0.0000 C   0  0
    6.5420   -5.3926    0.0000 N   0  0
    9.0362   -6.3556    0.0000 C   0  0
   10.0005   -7.4981    0.0000 C   0  0
   11.4768   -7.2325    0.0000 C   0  0
   11.9850   -5.8212    0.0000 C   0  0
   11.0168   -4.6755    0.0000 C   0  0
    9.5405   -4.9411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18308

> <plate>
PLATE 006

> <well>
I12

> <supplier_cmpd_name>
TMP 195

> <ctcr_id>
11635

> <supplier_cmpd_id>
T3983

> <smiles>
CC(C)(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)c1coc(n1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMP195,1314891-22-9,1314891229,"TFMO 2",TMP-195,"TMP 195",SCHEMBL2226518,"TMP 195;TMP-195","TMP 195;TMP195",BCP24720,EX-A2571,EXA2571,s8502,ZINC95828733,AKOS030632667,CCG-269295,CCG269295,NCGC0038671
2-01,NCGC0038671201,AK685264,BS-15059,BS15059,HY-18361,HY18361,A14326,T3983}

> <pdid>
PD016549

> <targets>
{HDAC4,HDAC5,HDAC7,HDAC9}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{67324851}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 38  0  0  0  0            999 V2000
    8.9915   -2.2566    0.0000 Br  0  5
  -22.1064   -3.6690    0.0000 C   0  0
  -20.8046   -2.9239    0.0000 C   0  0
  -19.5071   -3.6783    0.0000 C   0  0
  -18.2046   -2.9328    0.0000 C   0  0
  -16.9072   -3.6872    0.0000 C   0  0
  -15.6046   -2.9417    0.0000 C   0  0
  -14.3072   -3.6961    0.0000 C   0  0
  -13.0047   -2.9506    0.0000 C   0  0
  -11.7072   -3.7050    0.0000 C   0  0
  -10.4047   -2.9595    0.0000 C   0  0
   -9.1073   -3.7139    0.0000 C   0  0
   -7.8047   -2.9683    0.0000 C   0  0
   -6.5073   -3.7228    0.0000 C   0  0
   -5.2048   -2.9772    0.0000 C   0  0
   -3.9073   -3.7317    0.0000 C   0  0
   -2.6048   -2.9861    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  3
   -2.6089   -4.4863    0.0000 C   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 N   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 25  1  0
 23 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18309

> <plate>
PLATE 006

> <well>
I13

> <supplier_cmpd_name>
Thonzonium Bromide

> <ctcr_id>
5700

> <supplier_cmpd_id>
T2188

> <smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2

> <pd_targets>
{CYP2D6,CYP2C9,APAF1,UBE2N,CASP9,FFP,FTL,STK33,BCL2A1,RORC,LMNA,CYP1A2,NR1I2,DYRK1A,HSP90AA1,USP2,AMPC,ATP6V1C1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Other nuclear protein","Other cytosolic protein","Cytochrome P450",Aminoacyltransferase,Protease,Transferase,Kinase,"Nuclear receptor",Hydrolase,
"Cytochrome P450 family 2","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine prot
ease CD clan","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Cystein
e protease CA clan","Cytochrome P450 2D6","Cytochrome P450 2C9","Cysteine protease C14 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P
450 1A1","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase DYRK family","Cysteine protease C19 family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Heat shock proteins","F-type and V-type ATPas
es","CYP2 family: drug metabolising subset","CD: Cysteine (C) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","CYP1 family","1I. Vitamin D receptor
-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","V-type ATPase","C14: Caspase","CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphorylation regula
ted kinase (DYRK) family","C19: Ubiquitin-specific protease","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death","Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","Signal Transduction","Biological oxidations",A
poptosis,"Innate Immune System","Membrane Trafficking","RNA Polymerase II Transcription",Mitotic,"Post-translational protein modification","Signaling by Receptor Tyrosine Kinases","Phase I - Functiona
lization of compounds","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase",SUMOylation,"Mitotic G1 phase and
 G1/S transition","Mitotic G2-G2/M phases","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate type","Apoptotic factor-mediated response","Toll Like Receptor 4 (TLR4) Cascade","Go
lgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","G0 and Early G1","G2/M Transition","Transcription
al Regulation by TP53","Insulin receptor recycling",Xenobiotics,"Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","RUNX3 Regulates Immune Response and Cell Migration","Mitoti
c Anaphase","SUMOylation of intracellular receptors","Centrosome maturation","Regulation of TP53 Activity","CYP2E1 reactions","Formation of apoptosome","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear 
Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53
 Expression and Degradation","Regulation of the apoptosome activity","IKK complex recruitment mediated by RIP1","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"
,"Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{"THONZONIUM BROMIDE",553-08-2,553082,"Thonzonium (bromide)","Tonzonium bromide",Thonzide,UNII-JI2B19CR0R,UNIIJI2B19CR0R,"NC 1264",JI2B19CR0R,MLS002154065,SMR001233380,"Tonzonium bromide (INN)",DSSTox
_CID_25326,DSSToxCID25326,DSSTox-CID-25326,"DSSTox CID 25326",DSSTox_RID_80805,DSSToxRID80805,DSSTox-RID-80805,"DSSTox RID 80805",DSSTox_GSID_45326,DSSToxGSID45326,DSSTox-GSID-45326,"DSSTox GSID 45326
","Tonzonii b",T2188,Prestw-925,"Thonzonium Bromide","Thonzonium bromide"}

> <pdid>
PD013344

> <targets>
{Bacterial,Proton Pump}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18310

> <plate>
PLATE 006

> <well>
I14

> <supplier_cmpd_name>
Rocilinostat

> <ctcr_id>
121

> <supplier_cmpd_id>
T2489

> <smiles>
ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3

> <pd_targets>
{HDAC1,HDAC2,HDAC6,HDAC8,HDAC7,HDAC10,HDAC4,HDAC3,HDAC5,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Pervasive developmental disorders","Transcriptional Regulation by
 TP53","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Ac
tivity","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through 
Acetylation","RUNX2 regulates osteoblast differentiation","Separation of Sister Chromatids","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{1316214-52-4,1316214524,ACY-1215,ACY1215,Ricolinostat,Rocilinostat,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide,2(Diphenylamino)N(7(hydroxyamino)7oxoheptyl)pyrimidine5ca
rboxamide,"Rocilinostat (ACY-1215)","Rocilinostat (ACY1215)",UNII-WKT909C62B,UNIIWKT909C62B,ACY-63,ACY63,WKT909C62B,MFCD22666356,2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)-5-,2(Diphenylamino)N
(7(hydroxyamino)7oxoheptyl)5,T2489,S8001}

> <pdid>
PD010271

> <targets>
{HDAC,Apoptosis}

> <classes>
{Epigenetics,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{53340666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 N   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18311

> <plate>
PLATE 006

> <well>
I15

> <supplier_cmpd_name>
Sulfaguanidine

> <ctcr_id>
3541

> <supplier_cmpd_id>
T0510

> <smiles>
NC(=N)N[S](=O)(=O)c1ccc(N)cc1

> <pd_targets>
{PRSS1,PRSS2,PRSS3,LMNA,F2,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Protease,Hydrolase,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Diseases of hemostasis","M Phase","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Mitotic Metaphase and Anaphase","Defective factor VIII 
causes hemophilia A","Mitotic Anaphase","Defective F8 cleavage by thrombin","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{57-67-0,57670,Sulfaguanidin,Sulphaguanidine,Sulfaguine,Guanicil,Sulfanilguanidine,Sulfoguanidine,Sulfaguanil,Sulfanilylguanidine,Sulfoguanil,Sulfoguanyl,Abiguanil,Guanidan,Sulfentidine,Aterian,Ganida
n,Guamide,Orgaguanidon,Sulfaguan,1501146,Prestw-10,SULFAGUANIDINE,Sulfaguanidine}

> <pdid>
PD001497

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5324}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 N   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
   -2.6016    7.4994    0.0000 C   0  0
   -3.8996    8.2512    0.0000 O   0  0
   -1.3011    8.2485    0.0000 N   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0020   10.4984    0.0000 C   0  0
    0.0045   11.9992    0.0000 C   0  0
    1.3050   12.7482    0.0000 C   0  0
    1.3076   14.2491    0.0000 C   0  0
    2.6081   14.9981    0.0000 C   0  0
    2.6106   16.4989    0.0000 C   0  0
    1.3126   17.2507    0.0000 O   0  0
    3.9111   17.2480    0.0000 N   0  0
    3.9137   18.7480    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
  7 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18312

> <plate>
PLATE 006

> <well>
I16

> <supplier_cmpd_name>
Citarinostat

> <ctcr_id>
11491

> <supplier_cmpd_id>
T3661

> <smiles>
C1=CC=C(C=C1)N(C2=CC=CC=C2Cl)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO

> <pd_targets>
{HDAC6,HDAC1,HDAC3,HDAC2,HDAC8}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Generic Transcription Pathway","Disorders of Nervous System Deve
lopment","M Phase","Transcriptional regulation by RUNX2","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","L
oss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 bindi
ng ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Citarinostat,ACN-030404,ACN030404,CCG-269430,CCG269430,CS-5140,CS5140,DB15449,SB18732,"Compound (I) (WO2016200919)",AC-33086,AC33086,AK160199,AS-74355,AS74355,HY-15994,HY15994,B5936,FT-0700440,FT0700
440,D10918,J-690128,J690128,J-690129,J690129,Q27258687,1316215-12-9,1316215129,HDAC-IN-2,HDACIN2,ACY-241,ACY241,UNII-441P620G3P,UNII441P620G3P,441P620G3P,T3661}

> <pdid>
PD053885

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{53340426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492    0.1949    0.0000 C   0  0
   -4.3623   -0.9952    0.0000 C   0  0
   -3.7883   -2.3810    0.0000 C   0  0
   -2.3011   -2.5768    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.8201   -0.9468    0.0000 C   0  0
    0.9469   -2.8202    0.0000 O   0  0
   -4.6995   -3.5736    0.0000 O   0  0
   -4.1235   -4.9586    0.0000 C   0  0
   -5.8507   -0.8023    0.0000 O   0  0
   -6.7622   -1.9937    0.0000 C   0  0
   -4.4663    1.2985    0.0000 O   0  0
   -5.9300    0.9707    0.0000 C   0  0
   -3.9626    1.7250    0.0000 O   0  0
   -5.1544    2.6358    0.0000 C   0  0
   -3.3548    4.9281    0.0000 O   0  0
   -2.5711    6.2071    0.0000 C   0  0
   -1.1125    5.8569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18313

> <plate>
PLATE 006

> <well>
I17

> <supplier_cmpd_name>
Gomisin A

> <ctcr_id>
12332

> <supplier_cmpd_id>
T6S1917

> <smiles>
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3

> <pd_targets>
{RECQL}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"lipid peroxidase inhibitor"}

> <synonyms>
{"Schisandrol B","Gomisin A","Schizandrol B",58546-54-6,58546546,"(+)-Gomisin A","(+)Gomisin A","Wuweizi alcohol B","Wuweizichun B","Gomisin-A;TJN-101;Wuweizi alcohol-B","GomisinA;TJN101;Wuweizi alcoh
olB","Schisantherinol B",NCGC00183134-01,NCGC0018313401,SCHEMBL2109595,"TJN 101",MFCD01941645,LS-15009,LS15009,AB0109732,W1799,54,T6S1917}

> <pdid>
PD011945

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{634470}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 N   0  0
   -1.8609   -9.7860    0.0000 N   0  0
   -0.9777  -10.9963    0.0000 C   0  0
    0.5147  -10.8373    0.0000 C   0  0
    1.3993  -12.0496    0.0000 C   0  0
    2.8917  -11.8906    0.0000 C   0  0
    3.7777  -13.1010    0.0000 C   0  0
    5.2689  -12.9391    0.0000 C   0  0
    5.8743  -11.5666    0.0000 C   0  0
    4.9884  -10.3562    0.0000 C   0  0
    3.4972  -10.5181    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18314

> <plate>
PLATE 006

> <well>
I18

> <supplier_cmpd_name>
RGFP 966

> <ctcr_id>
7889

> <supplier_cmpd_id>
T1762

> <smiles>
Nc1cc(F)ccc1NC(=O)\C=C\c2cnn(C\C=C\c3ccccc3)c2

> <pd_targets>
{HDAC3,HDAC2,NCOR2,HDAC1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regula
tion of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RGFP966,1357389-11-7,1357389117,"RGFP 966",RGFP-966,(E)-N-(2-amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,(E)N(2amino4fluorophenyl)3(1cinnamyl1Hpyrazol4yl)acrylamide,1396841-57-8,13
96841578,CHEMBL4078477,C21H19FN4O,"RGFP966 Racemate",GTPL7500,SCHEMBL12497867,SCHEMBL12497871,EX-A229,EXA229,CHEBI:131163,AMY10860,BCP081,S7229}

> <pdid>
PD010387

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{56650312}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
   12.7985   -0.3712    0.0000 H   0  3
   10.2985   -0.3712    0.0000 Cl  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18315

> <plate>
PLATE 006

> <well>
I19

> <supplier_cmpd_name>
Bromhexine hydrochloride

> <ctcr_id>
5914

> <supplier_cmpd_id>
T0828

> <smiles>
[H+].[Cl-].CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2

> <pd_targets>
{HTT,CYP3A4,LMNA,RORC,TMPRSS2,ABCB11,SIGMAR1,CYP2D6,SLC6A4}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Transcription factor",Transporter,"Membrane receptor","Cytochrome P450","Nuclear receptor",Protease,"Primary active transporter","Electrochemica
l transporter","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Serine protease","ATP-binding cassette","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P4
50 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4","Nuclear hormone receptor su
bfamily 1 group F member 3","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Nuclear hormone receptors","Peptidases and proteinases","ATP-binding cassette transporter family","Sigma receptors","SLC supe
rfamily of solute carriers","CYP3 family","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","ABCB subfamily","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter fa
mily","S1: Chymotrypsin","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle",Disease,"Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Infectious disease","Biological oxidations","Tran
smission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","SARS-CoV Infections","Metabolism of steroids","Phase I - Funct
ionalization of compounds","Neurotransmitter clearance","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3",
"SARS-CoV-1 Infection","Bile acid and bile salt metabolism","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Regulation o
f MECP2 expression and activity","Biosynthesis of maresins","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Attachment and Entry","Synthesis of bile acids and bile salts",Xeno
biotics,"Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope
 (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{RESTW124,SCHEMBL10704011,"N-Cyclohexyl- N-methyl-(2-amino-3,5-dibrombenzyl)-ammonium-chlorid","NCyclohexyl Nmethyl(2amino3,5dibrombenzyl)ammoniumchlorid","Bromhexine hydrochloride",611-75-6,611756,"B
romhexine HCl",Auxit,"Bromohexine hydrochloride","Bromhexine (hydrochloride)",Broncokin,Viscolyt,2,4-Dibromo-6-((cycloh,4Dibromo6((cycloh,T0828,1503107,Prestw-1246,"BROMHEXINE HYDROCHLORIDE"}

> <pdid>
PD009404

> <targets>
{Autophagy,HIV,SARS-CoV}

> <classes>
{expectorant,Anti-infection,Autophagy}

> <pubchem_cids>
{43833350,5702220}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8939   -3.7568    0.0000 C   0  0
    3.8941   -5.2568    0.0000 C   0  0
    5.1932   -6.0067    0.0000 C   0  0
    6.4922   -5.2566    0.0000 C   0  0
    6.4921   -3.7566    0.0000 C   0  0
    5.1930   -3.0067    0.0000 C   0  0
    1.9585   -4.2353    0.0000 C   0  0
    1.2106   -2.9351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18316

> <plate>
PLATE 006

> <well>
I20

> <supplier_cmpd_name>
ACY-738

> <ctcr_id>
11637

> <supplier_cmpd_id>
T3509

> <smiles>
C1(Nc2ncc(cn2)C(=O)NO)(c2ccccc2)CC1

> <pd_targets>
{HDAC3,HDAC6,HDAC1,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 A
ctivity","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylati
on"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CY73,ACY-738,ACY738,1375465-91-0,1375465910,N-hydroxy-2-((1-phenylcyclopropyl)amino)-5-pyrimidinecarboxamide,Nhydroxy2((1phenylcyclopropyl)amino)5pyrimidinecarboxamide,N-hydroxy-2-((1-phenylcycloprop
yl)amino)pyrimidine-5-carboxamide,Nhydroxy2((1phenylcyclopropyl)amino)pyrimidine5carboxamide,"5-Pyrimidinecarboxamide, N-hydroxy-2-((1-phenylcyclopropyl)amino)-","5Pyrimidinecarboxamide, Nhydroxy2((1p
henylcyclopropyl)amino)",N-Hydroxy-2-((1-phen,NHydroxy2((1phen,T3509}

> <pdid>
PD056982

> <targets>
{HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{57381425}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    8.9990   -0.7508    0.0000 O   0  0
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.8995    0.7492    0.0000 Na  0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18317

> <plate>
PLATE 006

> <well>
I21

> <supplier_cmpd_name>
Sulfacetamide sodium salt hydrate

> <ctcr_id>
1579

> <supplier_cmpd_id>
T0087

> <smiles>
O.CC(=O)N([Na])[S](=O)(=O)c1ccc(N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6209-17-2,6209172,"Sulfacetamide sodium monohydrate","Sulfacetamide sodium salt hydrate","Sulfacetamide sodic hydrate",UNII-4NRT660KJQ,UNII4NRT660KJQ,"sulfacetamide sodium hydrate","Sulfacetamide sod
ium (USP)","Isopto cetamide","Sulfair Forte",sodi,Prestw-14}

> <pdid>
PD010449

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419954,42615202,23675679}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   -2.6041   -2.9862    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18318

> <plate>
PLATE 006

> <well>
I22

> <supplier_cmpd_name>
Nexturastat A

> <ctcr_id>
1016

> <supplier_cmpd_id>
T1819

> <smiles>
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC10,HDAC4,HDAC2,HDAC5,HDAC1,HDAC9,HDAC7,HDAC8,HDAC11,HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class IIa","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST
 Domain Mutants in Cancer","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH
1 HD+PEST Domain Mutants","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte matura
tion","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1,HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"Nexturastat A",1403783-31-2,1403783312,4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide,4((1butyl3phenylureido)methyl)Nhydroxybenzamide,s7473,CHEMBL2179618,4-((butyl(phenylcarbamoyl)amino)methy
l)-N-hydroxybenzamide,4((butyl(phenylcarbamoyl)amino)methyl)Nhydroxybenzamide,nexturastat-a,nexturastata,"Benzamide, 4-((butyl((phenylamino)carbonyl)amino)methyl)-N-hydroxy-","Benzamide, 4((butyl((phe
nylamino)carbonyl)amino)methyl)Nhydroxy",Nex,T1819,S7473}

> <pdid>
PD010301

> <targets>
{"Nexturastat A",HDAC}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{71462653}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 O   0  0
   -9.1010    3.7329    0.0000 C   0  0
   -1.3042    3.7556    0.0000 N   0  0
   -1.3088    5.2565    0.0000 C   0  0
   -2.6104    6.0021    0.0000 O   0  0
   -0.0119    6.0117    0.0000 C   0  0
   -0.0143    7.5117    0.0000 C   0  0
    1.2835    8.2639    0.0000 C   0  0
    2.5838    7.5160    0.0000 C   0  0
    2.5863    6.0160    0.0000 C   0  0
    1.2885    5.2639    0.0000 C   0  0
    1.2841    9.7647    0.0000 O   0  0
    2.5830   10.5150    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18319

> <plate>
PLATE 006

> <well>
J3

> <supplier_cmpd_name>
WDR5-0103

> <ctcr_id>
11532

> <supplier_cmpd_id>
T3201

> <smiles>
CN1CCN(CC1)c1c(cc(cc1)C(=O)OC)NC(=O)c1cc(ccc1)OC

> <pd_targets>
{WDR5}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{"Other protein targets","WD repeat-containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{WDR5}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{DR5010,WDR5-0103,WDR50103,890190-22-4,890190224,"WDR5 0103","Methyl 3-((3-methoxybenzoyl)amino)-4-(4-methylpiperazin-1-yl)benzoate","Methyl 3((3methoxybenzoyl)amino)4(4methylpiperazin1yl)benzoate","M
ethyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate","Methyl 3(3methoxybenzamido)4(4methylpiperazin1yl)benzoate",CHEMBL3906778,"WD-Repeat Protein 5-0103","WDRepeat Protein 50103",SCHEMBL20
214096,EX-A918,EXA918,BCP2415,T3201}

> <pdid>
PD012264

> <targets>
{WDR5}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{6457069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 C   0  0
   -5.1922   -4.5109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2595    0.0000 O   0  0
   -6.4847   -8.2644    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18320

> <plate>
PLATE 006

> <well>
J4

> <supplier_cmpd_name>
Gemfibrozil

> <ctcr_id>
1112

> <supplier_cmpd_id>
T1415

> <smiles>
Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1

> <pd_targets>
{CYP2C9,CYP2C8,FABP1,RORC,PPARA,TTR,CISD1,TSHR,SMN1,CYP1A2,SLCO1B1,SLCO1B3,SLCO2B1,SLC22A8}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Transcription factor","Secreted protein","Unclassified protein","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450","Fatty acid binding prot
ein family","Nuclear receptor","Family A G protein-coupled receptor",Reader,"Electrochemical transporter","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A 
GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group C","Glycohormone receptor","Tudor domain","Cytochrome P450 family 1A","SLC21/SLCO family of organic anion transporting polypeptides","SLC22 family of organic cation and 
anion transporters","Cytochrome P450 2C9","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Fatty acid-binding proteins","Nuclear hormone receptors",Transthyretin,"G protein-coupled receptors","SLC superfamily of solu
te carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors","Glycoprotein hormone receptors","CYP1 family","SLCO family o
f organic anion transporting polypeptides","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction",Disease,"Metabolism of RNA","Transport of small molecules","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcr
iption","Signaling by GPCR","Infectious disease","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","Generic Transcription Pathway","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","snRNP Assembly","Transport of vitamins",nucleosides,"and related molecules","Trans
port of bile salts and organic acids","metal ions and amine compounds","Cytochrome P450 - arranged by substrate type","PPARA activates gene expression","Transcriptional regulation by RUNX3","Regulatio
n of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Transport of organic anions","Organic ca
tion/anion/zwitterion transport",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Anti-inflammatory respons
e favouring Leishmania parasite infection","Recycling of bile acids and salts","Organic anion transport","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated a
nti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{LPL,PPARA,SLCO1B1,SLCO1B3,SLCO2B1}

> <broad_moa>
{"lipoprotein lipase activator"}

> <synonyms>
{RESTW21,gemfibrozil,25812-30-0,25812300,"5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid","5(2,5Dimethylphenoxy)2,2dimethylpentanoic acid",Lopid,Jezil,Lipur,CI-719,CI719,Clearol,Gemfibrozilo,Gemfi
brozilum,Gen-Fibro,GenFibro,"2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid","2,2Dimethyl5(2,5xylyloxy)valeric acid","Pentanoic acid",5-(2,5(2,5-dimethylphenoxy)-2,5dimethylphenoxy)2,2-dimethyl-,2dimethyl,
T1415,SAM002564211,1500313,Prestw-214,Gemfibrozil,CPD000058393,GEMFIBROZIL}

> <pdid>
PD002321

> <targets>
{Cytochrome P450,PPAR}

> <classes>
{antihyperlipoproteinemic,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    6.8970   -5.5078    0.0000 O   0  0
    6.5365   -4.0517    0.0000 C   0  0
    7.6181   -3.0113    0.0000 N   0  0
    9.0603   -3.4268    0.0000 C   0  0
   10.4292   -3.0435    0.0000 C   0  0
   10.0108   -4.4839    0.0000 C   0  0
    5.0944   -3.6362    0.0000 N   0  0
    4.0146   -4.6747    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    2.8570   -6.8080    0.0000 N   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 28  1  0
 28 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18321

> <plate>
PLATE 006

> <well>
J5

> <supplier_cmpd_name>
AT9283

> <ctcr_id>
11442

> <supplier_cmpd_id>
T3068

> <smiles>
O=C(NC1CC1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BDBM27087,J-504568,J504568,GTPL7949,SCHEMBL15005492,SCHEMBL15005494,AT9283,896466-04-9,896466049,AT-9283,"AT 9283",UNII-XAV9KYN9WL,UNIIXAV9KYN9WL,"AT-9283 free base","AT9283 free base",XAV9KYN9WL,CHE
MBL495727,"896466-04-9 (free base)","896466049 (free base)","AT 9283, (2S)-2-hydroxy-propanoic acid salt","AT 9283, (2S)2hydroxypropanoic acid salt",C19H23N7O2,896466-7,8964667,T3068}

> <pdid>

> <targets>
{"Aurora | FLT-3 | JAK | Src-bcr-Abl","Aurora A","Aurora B","Abl1 (T315I)",JAK2,JAK3}

> <classes>
{Angiogenesis,"Cell Cycle/Checkpoint",Chromatin/Epigenetic,"Cytoskeletal Signaling","JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{135398495}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 S   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18322

> <plate>
PLATE 006

> <well>
J6

> <supplier_cmpd_name>
XAV-939

> <ctcr_id>
1039

> <supplier_cmpd_id>
T1878

> <smiles>
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F

> <pd_targets>
{PARP2,TNKS,TNKS2,PARP1,PARP14,PARP3,PARP4,WNT3A,AXIN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Disease,"Base Excision Repair","Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by WNT","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV Infections","Signaling by WNT in cancer","TCF dependent sign
aling in response to WNT","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","S
ignaling by RNF43 mutants","Formation of the beta-catenin:TCF transactivating complex","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","vRNA Synthesis","Tr
anslation of structural proteins","Binding of TCF/LEF:CTNNB1 to target gene promoters","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XAV939,XAV_939,"XAV 939",S1180,XAV-939}

> <pdid>
PD011102

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{2726824}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.5301    6.9047    0.0000 C   0  0
    3.6607    4.2349    0.0000 N   0  0
    2.6531    3.1237    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 F   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  8  2  0
  6 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  4  1  0
 17 18  1  0
 18 19  3  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18323

> <plate>
PLATE 006

> <well>
J7

> <supplier_cmpd_name>
AZ 960

> <ctcr_id>
5030

> <supplier_cmpd_id>
T6309

> <smiles>
CC(Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cc3

> <pd_targets>
{JAK3,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","G1 Phase","Interleukin-
15 signaling","Cyclin D associated events in G1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z96,SCHEMBL14840366,HMS3244K15,HMS3244K16,HMS3244L15,HMS3655L10,NCGC00389417-01,NCGC0038941701,AK471620,FT-0774424,FT0774424,SY-AZ-960,S2214,AZ-960,"AZ 960"}

> <pdid>
PD010824

> <targets>
{JAKS,JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{56965903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 S   0  0
  -11.6978    5.2390    0.0000 O   0  0
  -12.9970    4.4896    0.0000 O   0  0
  -12.9985    2.9894    0.0000 N   0  0
  -14.2982    3.7398    0.0000 C   0  0
  -14.2978    5.2398    0.0000 O   0  0
  -15.5984    2.9902    0.0000 N   0  0
  -16.8982    3.7405    0.0000 C   0  0
  -18.1988    2.9932    0.0000 C   0  0
  -19.4964    3.7458    0.0000 C   0  0
  -19.4934    5.2458    0.0000 C   0  0
  -18.1928    5.9932    0.0000 C   0  0
  -16.8953    5.2406    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18324

> <plate>
PLATE 006

> <well>
J8

> <supplier_cmpd_name>
Glipizide

> <ctcr_id>
1879

> <supplier_cmpd_id>
T1603

> <smiles>
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3

> <pd_targets>
{CYP3A4,MAPT,BLM,CYP2C9,NFKB1,TSHR,LMNA,AMPC,ABCC8,KCNJ11,PPARG}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein","Ion channel",Transporter,"Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Voltag
e-gated ion channel","Primary active transporter","Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Potassium channels","ATP-binding cassette
","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Inwardly rectifying potassium channel","ABCC subfamily","Nuclear hormone recep
tor subfamily 1 group C","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subs
et","Glycoprotein hormone receptors","ABCC subfamily","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Brea
k Repair","Biological oxidations","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Disorders of transmembrane transporters","RNA Polymerase II Transcription","Biosynthesis of specia
lized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Phase I - Functionalization of compounds","Signaling by Interleukins"
,"Leishmania infection","M Phase","ABC transporter disorders","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metapha
se and Anaphase","Defective ABCC8 can cause hypo- and hyper-glycemias","Transcriptional Regulation by MECP2","Biosynthesis of maresins","Post NMDA receptor activation events","HDR through Homologous R
ecombination (HRR)",Xenobiotics,"Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","MECP2 regulates transcription factors","Biosynthesis 
of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-infl
ammatory cytokines production","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ11,PPARG}

> <broad_moa>
{sulfonylurea}

> <synonyms>
{909461,glipizide,29094-61-9,29094619,Glucotrol,Glydiazinamide,Melizide,Glibenese,Glucozide,Glupizide,Sucrazide,Dipazide,Glupitel,Mindiab,Minidiab,Minodiab,Napizide,Ozidia,"Glucotrol XL",Glibetin,Gluc
olip,Aldiab,Digrin,Glican,Glidiab,Glipid,Minidab,Glyde,Gluco-,Gluco,T1603,SAM002564210,Prestw-131,Glipizide,CPD000058455}

> <pdid>
PD000414

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 Cl  0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18325

> <plate>
PLATE 006

> <well>
J9

> <supplier_cmpd_name>
AS1517499

> <ctcr_id>
12333

> <supplier_cmpd_id>
T4476

> <smiles>
NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1

> <pd_targets>
{STAT6}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Cytosolic sensors of pathogen-associated DNA","STING mediated induction of host immune responses","STAT6-mediated induction of chemokines"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{919486-40-1,919486401,AS-1517499,AS1517499,UNII-2H31HOT08T,UNII2H31HOT08T,2H31HOT08T,CHEMBL228192,"AS 1517499",AS-1571499,AS1571499,SCHEMBL2387000,DTXSID30238798,HMS3740O03,BCP13796,EX-A2470,EXA2470,
BDBM50197554,s8685,ZINC28641215,CCG-268628,CCG268628,CS-6099,CS6099,NCGC00386673-01,NCGC0038667301,AK128050,AS-73883,AS73883,HY-1,HY1,T4476}

> <pdid>
PD016621

> <targets>
{STAT6}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{10340781}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18326

> <plate>
PLATE 006

> <well>
J10

> <supplier_cmpd_name>
T0070907

> <ctcr_id>
2357

> <supplier_cmpd_id>
T6689

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2

> <pd_targets>
{PPARG,RORC,MAPK1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,"Cytochrome P450",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor s
ubfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone rece
ptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","CMG
C: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Metabolism,"RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids","Generic Transcription Pathway","Toll-like Receptor Cascad
es","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of DPA-derived SPMs","MECP2 regulates transcription factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis 
of maresins","Biosynthesis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events mediated 
by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PPARG}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{313516-66-4,313516664,T0070907,2-CHLORO-5-NITRO-N-4-PYRIDINYLBENZAMIDE,2CHLORO5NITRON4PYRIDINYLBENZAMIDE,2-chloro-5-nitro-N-(pyridin-4-yl)benzamide,2chloro5nitroN(pyridin4yl)benzamide,2-chloro-5-nitr
o-N-pyridin-4-ylbenzamide,2chloro5nitroNpyridin4ylbenzamide,"T 0070907",T-0070907,"Benzamide, 2-chloro-5-nitro-N-4-pyridinyl-","Benzamide, 2chloro5nitroN4pyridinyl",2-Chloro-5-nitro-N-(4-pyridyl)benza
mi,2Chloro5nitroN(4pyridyl)benzami,T6689,S2871}

> <pdid>
PD010536

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{2777391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -6.5549   14.2435    0.0000 C   0  0
   -6.5458   12.7435    0.0000 N   0  0
   -5.2423   12.0014    0.0000 C   0  0
   -5.2332   10.5014    0.0000 C   0  0
   -6.5277    9.7436    0.0000 N   0  0
   -7.8313   10.4858    0.0000 C   0  0
   -7.8403   11.9857    0.0000 C   0  0
   -6.5187    8.2429    0.0000 C   0  0
   -5.2163    7.4985    0.0000 C   0  0
   -5.2097    5.9985    0.0000 C   0  0
   -6.5054    5.2428    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6850    0.7179    0.0000 C   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 N   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.7589   -3.0117    0.0000 C   0  0
   -6.4535   -3.7506    0.0000 C   0  0
   -5.1609   -2.9896    0.0000 C   0  0
   -5.1737   -1.4897    0.0000 C   0  0
   -6.4790   -0.7508    0.0000 C   0  0
   -3.8804   -0.7282    0.0000 S   0  0
   -3.8936    0.7717    0.0000 O   0  0
   -2.5881    0.0334    0.0000 O   0  0
   -2.5738   -1.4667    0.0000 N   0  0
   -1.2805   -0.7053    0.0000 C   0  0
    0.0254   -1.4434    0.0000 C   0  0
   -1.2937    0.7947    0.0000 C   0  0
    0.0118    0.0563    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
   -7.8077    5.9870    0.0000 C   0  0
   -7.8144    7.4870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18 34  2  0
 34 13  1  0
 11 35  1  0
 35 36  2  0
 36  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18327

> <plate>
PLATE 006

> <well>
J11

> <supplier_cmpd_name>
TG101209

> <ctcr_id>
5042

> <supplier_cmpd_id>
T3065

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2

> <pd_targets>
{BRDT,BRD4,FLT3,JAK2,WEE1,ALK}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","TK protein kinase group","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Tyro
sine protein kinase JakA family","Other protein kinase WEE family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Bromodomain-containing proteins","Chromatin modifying enzymes","Catalytic receptors","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containi
ng proteins","Receptor kinases","Bromodomain kinase (BRDK) family","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by Receptor Tyrosine Kinases",Mitotic,"Cell Cycle Checkpoints","SARS-CoV Infections","Signaling by Insulin receptor","Mitoti
c G1 phase and G1/S transition","G2/M Checkpoints","Potential therapeutics for SARS","Insulin receptor signalling cascade","G1 Phase","G2/M DNA damage checkpoint","IRS-mediated signalling","Cyclin D a
ssociated events in G1","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","PI3K Cascade"}

> <broad_targets>
{JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{TG101209,936091-14-4,936091144,TG-101209,"TG 101209",CHEBI:90304,C26H35N7O2S,1M3,Kinome_702,Kinome702,Kinome-702,"Kinome 702",cc-108,cc108,MLS006011064,SCHEMBL265061,CHEMBL1995703,AMY9224,DTXSID80587
364,SYN1103,BDBM192755,HMS3656B15,AOB87369,BCP02514,EX-A1753,EXA1753,ABP000835,MFCD15528085,s2692,ZINC635398,T3065,SY-TG101209,S2692}

> <pdid>
PD010884

> <targets>
{JAK,Flt,JAK2,FLT3,c-RET,Apoptosis,Autophagy,RET}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{16722832}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18328

> <plate>
PLATE 006

> <well>
J12

> <supplier_cmpd_name>
Endurobol

> <ctcr_id>
6439

> <supplier_cmpd_id>
T6151

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{317318-70-0,317318700,GW501516,"GW 501516",Endurobol,GW-501516,GSK-516,GSK516,GW1516,UNII-7I2HA1NU22,UNII7I2HA1NU22,"GW 1516",GW-1516,GW-516,GW516,CHEMBL38943,7I2HA1NU22,CHEBI:73726,"GW501,516","GW 5
01,516","GW-501,516",Cardarine,"GSK 516",PubChem18349,"GW501516 (Cardarine)","GW501516 (",T6151,S1473}

> <pdid>
PD008609

> <targets>
{PPAR,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9803963}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -3.9039    3.7478    0.0000 C   0  0
   -3.9049    5.2478    0.0000 C   0  0
   -2.6064    5.9986    0.0000 C   0  0
   -2.6043    7.4995    0.0000 O   0  0
   -1.3039    8.2489    0.0000 C   0  0
   -1.3018    9.7497    0.0000 C   0  0
   -0.0015   10.4991    0.0000 N   0  0
    0.1405   11.9796    0.0000 C   0  0
    1.6086   12.2873    0.0000 C   0  0
    2.3550   10.9862    0.0000 C   0  0
    1.3481    9.8743    0.0000 C   0  0
   -1.3068    5.2495    0.0000 C   0  0
   -1.3058    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 S   0  0
   -5.1935   -1.4856    0.0000 O   0  0
   -6.4953   -2.2305    0.0000 O   0  0
   -6.5020   -3.7306    0.0000 N   0  0
   -7.7992   -2.9757    0.0000 C   0  0
   -9.1013   -3.7204    0.0000 C   0  0
   -7.7935   -1.4758    0.0000 C   0  0
   -9.0952   -2.2206    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 10 19  1  0
 19 20  2  0
 20  7  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18329

> <plate>
PLATE 006

> <well>
J13

> <supplier_cmpd_name>
Fedratinib

> <ctcr_id>
2863

> <supplier_cmpd_id>
T1995

> <smiles>
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C

> <pd_targets>
{DCLK1,ABL1,CSF1R,EGFR,EPHA3,MAP3K2,CIT,STK38,NEK6,RPS6KA6,ULK2,TAOK2,CDK4,FLT3,ROCK2,KIT,RET,IRAK3,CAMK2B,JAK1,TLK2,INSR,STK11,MYLK4,SBK1,DCLK2,ERBB4,BMPR2,ERN1,EPHB2,CAMK1D,FGFR2,CAMKK1,NEK9,CAMK2G,
LRRK2,WEE2,BRD4,BRDT,IRAK1,BLK,PAK2,MAPK8,RPS6KA1,NEK4,TTK,CLK2,PLK3,BRAF,EPHB1,EPHB6,JAK2,TLK1,LATS2,STK36,IRAK4,TAOK3,MAP3K9,TBK1,SRPK3,COQ8B,MAP3K19,MAP2K2,STK33,MUSK,SIK1,PRKG2,GAK,DAPK3,CDK7,MKNK
1,DDR1,FES,RIPK1,EPHB4,MAP3K13,MAP2K4,JAK3,AURKC,AURKB,STK16,ACVRL1,FGFR3,PHKG2,EIF2AK4,PAK4,STK26,BMP2K,PAK6,CAMK1G,RIOK1,TSSK1B,MYLK2,ZAP70,NTRK1,NEK3,PDGFRB,MAPK6,PIP4K2B,ULK1,PRPF4B,ALK,AURKA,YES1
,PLK4,CHEK1,PIK3CA,DMPK,MYLK,DYRK1B,STK17A,PLK1,SRC,CDK16,PHKG1,STK25,STK39,SIK2,CAMK2A,TNNI3K,MET,TYK2,HCK,LYN,MARK3,MAP3K3,CDK18,MAP4K2,INSRR,COQ8A,FGFR4,FGFR1,MAP3K20,ROCK1,NTRK2,MAPK9,HIPK4,NEK11,
HIPK1,ANKK1,NEK5,PRKAA2,NEK2,CDKL5,RPS6KB1,MAP4K3,TNK1,EPHA4,TAOK1,ITK,HIPK3,CDK15,MAP3K12,CDK17,CLK1,PRKAA1,TEK,IGF1R,MINK1,MAP4K1,ACVR1,BMPR1B,MARK1,MYLK3,CSNK2A1,TNK2,AXL,MAP3K11,ABL2,PI4KB,PIK3CG,
ACVR1B,CAMK1,TGFBR2,EPHA6,PAK5,EPHA8,RIPK4,HIPK2,MARK4,FYN,PKN1,SBK3,IKBKB,FLT1,LIMK1,FGR,SRPK1,WEE1,CASK,STK17B,RPS6KA3,ROS1,EIF2AK1,FLT4,RPS6KA4,EPHA1,RPS6KA5,TIE1,LIMK2,PTK6,STK10,CAMKK2,PLK2,CDK14
,BMX,MATK,MAPK10,CDKL2,NEK1,SLK,NUAK1,NEK7,GRK7,NIM1K,PTK2,CDPK1,ULK3,KDR,EPHA7,NTRK3,CAMK2D,BTK,RPS6KA2,CDK9,CLK4,PIP4K2C,NUAK2,MAP3K7,LTK,PAK1,FER,MAPK7,MAP2K1,RIPK2,PRKD3,PDGFRA,PTK2B,MERTK,DAPK2,A
AK1,PRKG1,SRPK2,DDR2,PIP5K1A,MARK2,MKNK2,PKNB,SRMS,MAP2K3,CSK,SYK,CSNK2A2,FRK,RIOK3,EPHA2,DCLK3,IKBKE,MELK,CILK1,MAP2K5,GRK4,PRKCE,MAP3K4,SGK3,DAPK1,MAPK15,DSTYK,TXK,LCK,TESK1,CHUK,EIF2AK2,SNRK,RIOK2,
MAP3K10,SIK3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Kinase,Transferase,Reader,"Protein Kinase",Bromodomain,"CAMK protein kinase group","TK protein kinase group","STE protein kinase group","AGC prote
in kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","Atypical protein kinase group","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Abl fa
mily","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","STE protein kinase STE11 family","AGC protein kinase DMPK family","AGC protein 
kinase NDR family","Other protein kinase NEK family","AGC protein kinase RSK family","Other protein kinase ULK family","STE protein kinase STE20 family","Tyrosine protein kinase Ret family","TKL prote
in kinase IRAK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase JakA family","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase CAMK1 famil
y","CAMK protein kinase MLCK family","Other protein kinase NKF1 family","TKL protein kinase STKR family","Tyrosine protein kinase FGFR family","Other protein kinase CAMKK family","TKL protein kinase L
RRK family","Other protein kinase WEE family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Other protein kinase TTK family","CMGC protein kinase CLK family","Other protein k
inase PLK family","TKL protein kinase RAF family","TKL protein kinase MLK family","Other protein kinase IKK family","CMGC protein kinase SRPK family","Atypical protein kinase ABC1 family","STE protein
 kinase STE7 family","CAMK protein kinase unique family","Tyrosine protein kinase Musk family","AGC protein kinase PKG family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC
 protein kinase CDK family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","TKL protein kinase RIPK family","Other protein kinase AUR fa
mily","CAMK protein kinase PHk family","Other protein kinase PEK family","Atypical protein kinase RIO family","CAMK protein kinase TSSK family","Tyrosine protein kinase Syk family","Tyrosine protein k
inase Trk family","CMGC protein kinase DYRK family","Tyrosine protein kinase Met family","CMGC protein kinase CDKL family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","Ty
rosine protein kinase Tie family","Other protein kinase CK2 family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase VEGFR family","TKL protein kinase LISK
 family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Csk family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Alk family","CAMK prote
in kinase PKD family","CMGC protein kinase RCK family","AGC protein kinase PKC family","AGC protein kinase SGK family","STE protein kinase MEKK2","AGC protein kinase CRIK subfamily","AGC protein kinas
e RSK subfamily","STE protein kinase TAO subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase LKB subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase Meta subfam
ily","Other protein kinase WEE1","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kin
ase QIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR Type 1 subfamily","Other protein kinase GCN2 sub
family","STE protein kinase PAKB subfamily","STE protein kinase YSK subfamily","Atypical protein kinase RIO1 subfamily","Other protein kinase Nek1","CMGC protein kinase ERK3","CAMK protein kinase CHK1
 subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase FRAY subfamily","TKL protein kinase HH498 subfamily","CAM
K protein kinase MARK subfamily","CMGC protein kinase PCTAIRE","STE protein kinase KHS subfamily","CMGC protein kinase HIPK subfamily","Other protein kinase Nek11","CAMK protein kinase AMPK subfamily"
,"AGC protein kinase p70 subfamily","CMGC protein kinase PFTAIRE","STE protein kinase MSN subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","TKL protein kinase LIMK subfamily","Othe
r protein kinase HRI","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","Other protein kinase PLK2","CAMK protein kinase NuaK subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase NIM1 subfamily","CMGC protein kinase CDK9 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase ERK5","Tyrosine protein kinase Srm","Atypical protein kinase RIO3 subfamily",
"CAMK protein kinase MELK subfamily","CMGC protein kinase MAK","AGC protein kinase PKC eta subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","Atypical protein kinase RIO2 subfa
mily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","CAMK: Calcium/calmodulin-dependent protein kina
ses","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Enzymatic bromodo
main-containing proteins","Non-enzymatic BRD containing proteins",Atypical,"Lipid modifying kinases","DCAMKL family","TK: Tyrosine kinase","STE11 family","DMPK family","NDR family","Other protein kina
ses","RSK family","STE20 family","Cyclin-dependent kinase (CDK) family","TKL: Tyrosine kinase-like","CAMK2 family","CAMK-like (CAMKL) family","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","
Bromodomain kinase (BRDK) family","Mitogen-activated protein kinases (MAP kinases)","CLK family","SRPK family","ABC1 family","STE7 family","CAMK-unique family","Protein kinase G (PKG) family","Death-a
ssociated kinase (DAPK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Phosphorylase kinase (PHK) family","RIO family","Testis specific kinase (TSSK) family","Type II PIP kinases (1-phospha
tidylinositol-5-phosphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Cyclin-dependent kin
ase-like (CDKL) family","1-phosphatidylinositol 4-kinase family","Protein kinase N (PKN) family","CASK family","G protein-coupled receptor kinases (GRKs)","Protein kinase D (PKD) family","Type I PIP k
inases (1-phosphatidylinositol-4-phosphate 5-kinase family)","RCK family","Protein kinase C (PKC) family","SGK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Other
 DMPK family kinases","NIMA (never in mitosis gene a)- related kinase (NEK) family","RSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK4 subfamily","Rho kinase","Interleukin-1 recep
tor-associated kinase (IRAK) family","Tousled-like kinase (TLK) family","LKB subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) family","IRE family","CAMKK family","Leucine-rich repeat 
kinase (LRRK) family","WEE family","PAKA subfamily","JNK subfamily","TTK family","Polo-like kinase (PLK) family","RAF family","Mixed Lineage Kinase (MLK) family","IKK family","ABC1-B subfamily","STE20
 subfamily","QIK subfamily","Numb-associated kinase (NAK) family","CDK7 subfamily","MKN subfamily","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","NAK family","PEK fa
mily","PAKB subfamily","YSK subfamily","RIO1 subfamily","ERK subfamily","PRP4 subfamily","CHK1 subfamily","GEK subfamily","Dyrk1 subfamily","TAIRE subfamily","FRAY subfamily","MARK subfamily","KHS sub
family","HIPK subfamily","AMPK subfamily","p70 subfamily","MSN subfamily","Casein kinase 2 (CK2) family","LIM domain kinase (LISK) family","MSK subfamily","SLK subfamily","NuaK subfamily","Opsin/rhodo
psin kinases","NIM1 subfamily","CDK9 subfamily","RIO3 subfamily","MELK subfamily","GRK4 subfamily","Eta subfamily","Erk7 subfamily","Other-unique family","SNRK subfamily","RIO2 subfamily","Abl family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RET","Janus kinase (JakA)
 family","Type II RTKs: Insulin receptor family","Type II receptor serine/threonine kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Src family","MLK subfamily"
,"Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Fer family","LZK subfamily","Type I receptor serine/threonine kinases","GCN2 subfamily","Syk family","Type VII RTKs: Neurotrophin
 receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack family","Tec family","Type X
II RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","LIMK subfamily"
,"Type XVII RTKs: ROS receptors","Other PEK family kinases","Csk family","Fak family","TAK1 subfamily","TESK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Developmental Biology","Cell Cycle","Neuronal System","Immune System","Metabolism of proteins","Extracellular matrix organization","Ci
rcadian Clock","Vesicle-mediated transport","Programmed Cell Death",Metabolism,"Cellular responses to external stimuli","Metabolism of RNA",Autophagy,"DNA Repair","Muscle contraction","Organelle bioge
nesis and maintenance",Hemostasis,"Transport of small molecules","Cell-Cell communication","Infectious disease","RNA Polymerase II Transcription","Signaling by GPCR","Nervous system development","Sign
aling by Rho GTPases",Mitotic,"Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Innat
e Immune System","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by TGFB family members","Unfolded Protein Response (UPR)","Signaling by Non-Receptor Ty
rosine Kinases","Signaling by Hippo","ECM proteoglycans","MAPK family signaling cascades","Membrane Trafficking",Apoptosis,"Non-integrin membrane-ECM interactions","Metabolism of carbohydrates","Cellu
lar responses to stress","rRNA processing","Adaptive Immune System",Macroautophagy,"DNA Double-Strand Break Repair","Cardiac conduction","MTOR signalling","Metabolism of lipids","Signaling by NODAL","
Cilium Assembly","Cell Cycle Checkpoints","Signaling by Hedgehog","Cell surface interactions at the vascular wall","Platelet homeostasis","Ion channel transport","Cell junction organization","Leishman
ia infection","Generic Transcription Pathway","GPCR downstream signalling","Axon guidance","RHO GTPase Effectors","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G
1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by KIT in disease","Toll-like Receptor Cascades","Interferon Signaling","PIP3 activates AKT signaling","Signaling by BMP","IRE1a
lpha activates chaperones","Signaling by FGFR in disease","Signaling by PTK6","SARS-CoV Infections","HIV Infection","Signaling by NTRKs","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","
Caspase activation via extrinsic apoptotic signalling pathway","Signaling by FGFR","Signaling by Interleukins","Glycogen metabolism","Response of EIF2AK4 (GCN2) to amino acid deficiency","Apoptotic ex
ecution phase","rRNA processing in the nucleus and cytosol","TCR signaling","MAPK6/MAPK4 signaling","Selective autophagy","Mitotic G2-G2/M phases","Homology Directed Repair","Ion homeostasis","Oncogen
ic MAPK signaling","Regulation of mitotic cell cycle","mTORC1-mediated signalling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Cellular Senescence","Signaling by VEGF","Phosph
olipid metabolism","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Response of EIF2AK1 (H
RI) to heme deficiency","Neutrophil degranulation","Signaling by ERBB2","Hedgehog 'on' state","Signaling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","Clathrin-mediated endocy
tosis","Nitric oxide stimulates guanylate cyclase","Fcgamma receptor (FCGR) dependent phagocytosis","Stimuli-sensing channels","Fc epsilon receptor (FCERI) signaling","Cell-extracellular matrix intera
ctions","Influenza Infection","Parasite infection","Transcriptional Regulation by VENTX","G alpha (q) signalling events","EPH-Ephrin signaling","RHO GTPases activate CIT","Mitotic Prophase","Activatio
n of NMDA receptors and postsynaptic events","G1 Phase","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of KIT mutants","RET signaling","Toll Like Receptor 2 (TLR2) Ca
scade","Antiviral mechanism by IFN-stimulated genes","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by TP53","Signaling by FGFR2 in disease","PTK6 promotes HIF1A stabilizati
on","Potential therapeutics for SARS","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (
TLR4) Cascade","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","Caspase activation via Dependence Receptors in the absence of ligand","HIV Life Cycle","Signaling by FGFR4","Interleukin-
2 family signaling","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","Glycogen breakdown (glycogenolysis)","Signaling by ROBO receptors","Apoptotic cleavage of cellular proteins","Majo
r pathway of rRNA processing in the nucleolus and cytosol","Generation of second messenger molecules",Mitophagy,"Leishmania parasite growth and survival","G2/M Transition","HDR through Homologous Reco
mbination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","RHO GTPases activate PAKs","Interferon alpha/beta signaling","Signaling by RAS mutants","Interleukin-1 family signali
ng","APC/C-mediated degradation of cell cycle proteins","IGF1R signaling cascade","Oxidative Stress Induced Senescence","VEGFA-VEGFR2 Pathway","PI Metabolism","Loss of Function of SMAD2/3 in Cancer","
RHO GTPases activate PKNs","VEGF ligand-receptor interactions","G2/M DNA damage checkpoint","L1CAM interactions","Downregulation of ERBB2 signaling","G alpha (i) signalling events","Signaling by NTRK3
 (TRKC)","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Cargo recognition for clathrin-mediated endocytosis","cGMP effects","PTK6 Down-Regulation","PTEN Regulation","Role of p
hospholipids in phagocytosis","FCERI mediated Ca+2 mobilization","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","NS1 Mediated Effects on Host Pathways","Leishmani
a phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated growth cone collapse","Nuclear Envelope Breakdown","Post NMDA receptor activation events","Cyclin D associated events 
in G1","IRS-mediated signalling","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Toll Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism",PI5P,"PP2A and IER3 Regulate PI3K
/AKT Signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","FGFR2 mutant receptor activation","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes 
involved in BCR signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","MyD88-independent TLR4 cascade","RAS processing","Late Phase of HIV Life Cycle","Negati
ve regulation of FGFR4 signaling","CRMPs in Sema3A signaling","Interleukin-15 signaling","Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","Activation of RAC1","Receptor Mediated Mitopha
gy","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","Regulation of IFNA sig
naling","Signaling downstream of RAS mutants","Interleukin-1 signaling","Downstream signaling of activated FGFR4","Activation of TRKA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradati
on of mitotic proteins","IRS-related events triggered by IGF1R","Role of ABL in ROBO-SLIT signaling","Synthesis of PIPs at the Golgi membrane","Synthesis of PIPs at the plasma membrane","SMAD2/3 Phosp
horylation Motif Mutants in Cancer","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","VEGF binds to VEGFR leading to receptor dimerization","Chk1/Chk2(
Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Assembly and cell surface presentation of NMDA receptors","Recycling pathway of L1","Visual phototransduction","VEGFR2 mediated cell proliferatio
n","Activated NTRK3 signals through PI3K","Imatinib-resistant PDGFR mutants","Interleukin-2 signaling","Regulation of PTEN stability and activity","Signalling to ERK5","Inhibition of PKR","FCGR3A-medi
ated phagocytosis","EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","PI3K Cascade","Sema
4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Activity through Phosphorylation","Long-term potentiation","Activated po
int mutants of FGFR2","Activation of RAC1 downstream of NMDARs","MAP kinase activation","Nef and signal transduction","Prolonged ERK activation events","TRIF(TICAM1)-mediated TLR4 signaling","Transcri
ption of the HIV genome","Spry regulation of FGF signaling","Separation of Sister Chromatids","FGFR3 mutant receptor activation","Regulation of TP53 Activity through Acetylation","FCGR3A-mediated IL10
 synthesis","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Signalli
ng to RAS","Sema4D mediated inhibition of cell attachment and migration","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","APC/C:Cdc20 m
ediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","CD163 mediating an anti-inflammatory response","The phototransduction cascade","Nef-mediates down modulation of cell
 surface receptors by recruiting them to clathrin adapters","RSK activation","Ras activation upon Ca2+ influx through NMDA receptor","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Frs2-mediated activation","HIV Transcription Elongation","IKK complex recruitment m
ediated by RIP1","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by activated point mutants of FGFR3","PI5P Regulates TP53 Acetylation","Loss of Nlp f
rom mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycl
e checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulation","Activation of t
he AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","Formation of HIV-1 elong
ation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRD4,JAK1,JAK2,JAK3,TYK2}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Fedratinib,936091-26-8,936091268,Tg-101348,Tg101348,TG101348,SAR302503,"TG 101348",SAR-302503,"Fedratinib (SAR302503, TG101348)",UNII-6L1XP550I6,UNII6L1XP550I6,"TG101348 (SAR302503)","SAR 302503",CHE
MBL1287853,C27H36N6O3S,6L1XP550I6,"936091-26-8 (free base)","936091268 (free base)",Inrebic,T1995,S2736,SY-TG101348,TG-101348}

> <pdid>
PD003532

> <targets>
{JAK,JAK2,Apoptosis}

> <classes>
{JAK/STAT,Apoptosis,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16722836}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3151   12.6675    0.0000 F   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18330

> <plate>
PLATE 006

> <well>
J14

> <supplier_cmpd_name>
GW0742

> <ctcr_id>
402

> <supplier_cmpd_id>
T6524

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{KMT2A,MEN1,PPARD,PPARG,PPARA,HSD17B10,ALDH1A1,CYP3A4,RORC,ALOX15,REP,MAPT,HPGD}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Transferase,Protease,Bromodomain,"Nuclear hormone receptor su
bfamily 1","Cytochrome P450 family 3","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C
A clan","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 3A4","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Anti-infective targets","1C. Peroxisome proliferator-activated receptors","CYP3 family",
"1F. Retinoic acid-related orphans",Lipoxygenases,"Viral protein targets","Prostaglandin synthases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Metabolism of lipids","Metab
olism of amino acids and derivatives","Biological oxidations","Infectious disease","Transmission across Chemical Synapses","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Path
way","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Neuro
transmitter receptors and postsynaptic signal transmission","Pyruvate metabolism","Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol oxidation","B
iosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Regulation of p
yruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migra
tion","Biosynthesis of DPAn-3 SPMs","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","B
iosynthesis of DPAn-3-derived protectins and resolvins","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{GW0742,317318-84-6,317318846,"GW 0742",GW-0742,GW0742X,GW610742,GW-0742X,CHEMBL38508,CHEBI:79991,SR-05000000447,SR05000000447,3tkm,"GW 0742X","GWdelta 0742","GW 610742",GW-610742,DSSTox_CID_20760,DSS
ToxCID20760,DSSTox-CID-20760,"DSSTox CID 20760",DSSTox_RID_79591,DSSToxRID79591,DSSTox-RID-79591,"DSSTox RID 79591",DSSTox_GSID_40760,DSSToxGSID40760,DSSTox-GSID-40760,"DSSTox GSID 40760",MLS006011159
,GTPL2686,SCHEMBL2064674,DTXSI,T6524,S8020}

> <pdid>
PD010263

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{9934458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -4.9623    7.9857    0.0000 C   0  0
   -4.2165    9.2871    0.0000 C   0  0
   -2.7483    8.9800    0.0000 C   0  0
   -2.6056    7.4996    0.0000 N   0  0
   -3.9550    6.8742    0.0000 C   0  0
   -1.3050    6.7507    0.0000 C   0  0
   -1.3022    5.2499    0.0000 C   0  0
   -0.0016    4.5011    0.0000 O   0  0
    0.0012    3.0002    0.0000 C   0  0
   -1.2981    2.2506    0.0000 C   0  0
   -1.2985    0.7506    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.5989   -1.4998    0.0000 N   0  0
    3.8981   -2.2494    0.0000 C   0  0
    3.8985   -3.7494    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    1.3000   -3.7500    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0
    3.9010   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.4990   -2.2500    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    5.2000   -4.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33  9  1  0
 33 34  2  0
 34 12  1  0
 24 35  2  0
 35 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18331

> <plate>
PLATE 006

> <well>
J15

> <supplier_cmpd_name>
Pacritinib

> <ctcr_id>
3986

> <supplier_cmpd_id>
T6020

> <smiles>
C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5

> <pd_targets>
{JAK3,JAK2,JAK1,FLT3,TYK2,CCNA1,CCNA2,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CMG
C protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type III RTKs: PDGFR"
,CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Signal Transduction","Cytokine Signaling in Immune system",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Interleukins","Mitotic G1 phase and G1/S transi
tion","Interferon Signaling","Signaling by Insulin receptor","Interleukin-2 family signaling","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Insulin receptor signalling cascade","Interferon
 alpha/beta signaling","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","IRS-mediated signalling","Regulation of IFNA signaling","PI3K Cascade"}

> <broad_targets>
{FLT3,JAK1,JAK2,JAK3}

> <broad_moa>
{"FLT3 inhibitor","JAK inhibitor"}

> <synonyms>
{Pacritinib(SB1518),CHEMBL2181330,HMS3653B08,HMS3673G03,ZINC43153645,ZINC95938301,AK311720,DA-40351,DA40351,FT-0701734,FT0701734,T6020,S8057,Pacritinib,"Pacritinib (SB1518)"}

> <pdid>
PD036192

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{73354318}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18332

> <plate>
PLATE 006

> <well>
J16

> <supplier_cmpd_name>
Triflusal

> <ctcr_id>
2160

> <supplier_cmpd_id>
T0705

> <smiles>
CC(=O)Oc1cc(ccc1C(O)=O)C(F)(F)F

> <pd_targets>
{CYP2C19,ALDH1A1,HSD17B10,KDM4E,HPGD,PTGS1,NFKB1,NOS2,PDE10A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,Eraser,Phosphodiesterase,"Cytochrome P450 family 2","Lysine demethylase","Phosphodiesterase 10","Cytochrome P4
50 family 2C","Jumonji domain-containing","Phosphodiesterase 10A","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","L-Arginine turnover","Cyclic nucleotide turnover/signalling","CYP2 family: drug metabolising subset","1.14.11.- Histone 
demethylases","Prostaglandin synthases",Cyclooxygenase,"Nitric oxide synthases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,Hemostasis,"Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Pl
atelet homeostasis","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Signaling by 
Interleukins","Infection with Mycobacterium tuberculosis","Nitric oxide stimulates guanylate cyclase","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SP
Ms","Arachidonic acid metabolism","Interleukin-1 family signaling","Response of Mtb to phagocytosis","cGMP effects",Xenobiotics,"Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)","Interleukin-1 signaling","Suppression of phagosomal maturation","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Inhibition of nitric oxide production"}

> <broad_targets>
{NFKB1,NOS2,PDE10A,PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor","platelet aggregation inhibitor","thromboxane synthase inhibitor"}

> <synonyms>
{RESTW52,Triflusal,322-79-2,322792,"2-Acetoxy-4-trifluoromethylbenzoic acid","2Acetoxy4trifluoromethylbenzoic acid",Disgren,"2-Acetoxy-4-(trifluoromethyl)benzoic Acid","2Acetoxy4(trifluoromethyl)benzo
ic Acid","2-acetyloxy-4-(trifluoromethyl)benzoic acid","2acetyloxy4(trifluoromethyl)benzoic acid","2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid","2(Acetyloxy)4(trifluoromethyl)benzoic acid",UNII-1Z0Y
FI05OO,UNII1Z0YFI05OO,DRISGEN,"Benzoic acid",T0705,Prestw-528}

> <pdid>
PD010761

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    6.0921   -5.7983    0.0000 N   0  0
    6.7064   -4.4299    0.0000 C   0  0
    7.3211   -3.0607    0.0000 C   0  0
    6.4434   -1.8433    0.0000 C   0  0  1  0  0  0
    7.0565   -0.4733    0.0000 C   0  0
    6.3038    0.8093    0.0000 C   0  0
    7.3128    1.9192    0.0000 C   0  0
    8.6802    1.3025    0.0000 C   0  0
    8.5162   -0.1885    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18333

> <plate>
PLATE 006

> <well>
J17

> <supplier_cmpd_name>
(R)-Ruxolitinib

> <ctcr_id>
7410

> <supplier_cmpd_id>
T1829

> <smiles>
N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34

> <pd_targets>
{IKBKE,ABL1,JAK2,RET,MAP4K4,LCK,GRK5,GSK3A,AURKB,JAK3,DYRK1B,FGFR1,CSNK1A1,CDK8,NTRK2,ALK,PRKAA1,DYRK1A,TAOK1,DAPK3,CLK2,LTK,PTK2,ROCK1,FYN,LRRK2,TNK2,PAK4,GSK3B,PRKACA,CAMK1D,CAMK2A,NTRK3,AURKA,PRKD3
,CLK4,MAP3K2,IKBKB,GRK7,CAMK2G,KIT,DCLK2,RPS6KA6,MKNK2,JAK1,PRKCE,VRK2,PLK4,PAK5,MAP3K19,TYK2,BMPR1B,CDK7,NEK7,MAP2K4,TTK,BRAF,ROCK2,BMPR2,STK26,RIPK4,RIOK1,BMP2K,MAP4K2,HDAC6,PI4KB,MAP2K1,CASK,CAMK2D
,SBK1,DCLK3,ANKK1,NTRK1,ULK3,CSNK2A1,PKNB,GAK,SRPK3,ULK2,MAST1,TAOK2,MARK2,TAOK3,RIOK3,PLK3,EPHB6,DCLK1,OXSR1,MAPK8,GRK1,CAMK1,STK17B,DMPK,CAMK2B,ERN1,CSNK2A2,NEK3,HIPK1,RIOK2,PAK6,AURKC,MAP3K15,RPS6K
A2,IRAK1,MAP2K3,ULK1,PLK1,EPHA3,NR1H2,HIPK3,MAP3K1,PHKG1,STK25,DAPK2,AAK1,CAMK1G,HIPK2,NUAK2,SIK3,PHKG2,MAP3K3,GRK4,PRKG2,PLK2,STK39,TBK1,MELK,MAP2K2,RPS6KA1,SRPK1,DYRK2,STK17A,RPS6KA5,DAPK1,STK16,RPS
6KA4,MYLK,MAP3K7,SBK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","CK1 protein kinase group","TKL
 protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","Ty
rosine protein kinase Src family","AGC protein kinase GRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase DYRK family","Tyrosine protein kinase FGFR fam
ily","CK1 protein kinase CK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fak family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","Tyrosine protein 
kinase Ack family","AGC protein kinase PKA family","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","CMGC prote
in kinase Dyrk1 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","AGC protein kinase R
OCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","Epigenetic regulator","Unclassified protein","Transcription factor",Eraser,Transferase,"Nuclear receptor","Histone de
acetylase","Nuclear hormone receptor subfamily 1","Atypical protein kinase group","HDAC class IIb","Nuclear hormone receptor subfamily 1 group H","STE protein kinase STE11 family","Other protein kinas
e IKK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase DCAMK1 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Other pro
tein kinase PLK family","Other protein kinase NEK family","STE protein kinase STE7 family","Other protein kinase TTK family","TKL protein kinase RAF family","TKL protein kinase RIPK family","Atypical 
protein kinase RIO family","Other protein kinase NAK family","Other protein kinase NKF1 family","Other protein kinase ULK family","Other protein kinase CK2 family","CMGC protein kinase SRPK family","A
GC protein kinase MAST family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group H member 3","CAMK pro
tein kinase PHk family","AGC protein kinase PKG family","CAMK protein kinase MLCK family","TKL protein kinase MLK family","STE protein kinase MEKK2","AGC protein kinase RSK subfamily","CAMK protein ki
nase MNK subfamily","AGC protein kinase PKC eta subfamily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase YSK subfamily","Atypical protein kinase R
IO1 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MARK subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase JNK subfamily",
"AGC protein kinase GEK subfamily","Other protein kinase Nek1","CMGC protein kinase HIPK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase ASK","CAMK protein kinase NuaK subfamil
y","CAMK protein kinase QIK subfamily","Other protein kinase PLK2","CAMK protein kinase MELK subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase MSK subfamily","TKL protein kinase TAK
1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","STE20 family","G protein-coupled rec
eptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Cyclin-dependent kinase (CD
K) family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","CAMK1 family","CAMK2 family","Prot
ein kinase D (PKD) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","MSN subfamily","GRK4 subfamily","GSK subfamily","Aurora kinase (Aur) family","Dyrk1 
subfamily","CDK8 subfamily","AMPK subfamily","TAO subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","PAKB subfamily","Abl family","Janus kinase (JakA) family","Type XIV RTKs: RET","Sr
c family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family",
"Ack family","Chromatin modifying enzymes","Nuclear hormone receptors",Atypical,"3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases","1H. Liver X receptor-like receptors","STE11 family","D
CAMKL family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","Vaccina related kinase (VRK) family","STE7 family","RIO family","1-phosphatidylinositol 4-k
inase family","CASK family","SRPK family","MAST family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","Protein kinase G (PKG) family","Myosin Light Chain Kinase
 (MLCK) family","Opsin/rhodopsin kinases","RSK subfamily","MKN subfamily","Eta subfamily","Polo-like kinase (PLK) family","STE20 subfamily","Receptor serine/threonine kinase (RSTK) family","CDK7 subfa
mily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TTK family","RAF family","YSK subfamily","Receptor interacting protein kinase (RIPK) family","RIO1 subfamily","Numb-associated kina
se (NAK) family","KHS subfamily","NKF1 family","Unc-51-like kinase (ULK) family","Casein kinase 2 (CK2) family","MARK subfamily","RIO3 subfamily","FRAY subfamily","JNK subfamily","GEK subfamily","IRE 
family","HIPK subfamily","RIO2 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","NAK family","NuaK subfamily","QIK subfamily","MELK subfamily","Dyrk2 subfamily","MSK subfamily","Mix
ed Lineage Kinase (MLK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XIII RTKs: Ephrin re
ceptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Immune System",Disease,"Cell Cycle","Developmental Biology","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","Programmed Cell Death","Neuronal System"
,Metabolism,"Innate Immune System","Infectious disease",Mitotic,"Nervous system development","Cellular responses to stress","Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signa
l transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Tran
smission across Chemical Synapses","Metabolism of lipids","Toll-like Receptor Cascades","Leishmania infection","Mitotic G1 phase and G1/S transition","Axon guidance","Cellular Senescence","HIV Infecti
on","GPCR downstream signalling","SARS-CoV Infections","M Phase","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by WNT in cancer","Signaling by NOTCH1 in Cancer","Signaling by N
TRKs","Generic Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by PTK6","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal t
ransmission","Sphingolipid metabolism","Toll Like Receptor 4 (TLR4) Cascade","Parasite infection","G1 Phase","RET signaling","Oxidative Stress Induced Senescence","Host Interactions of HIV factors","G
 alpha (q) signalling events","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Interleukin-2 family signaling","Signaling by FGFR1 in disease","Signaling by AMER1 mutants","Signaling by NOTCH1
 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G0 and Early G1","Caspase activation via Dependence Receptors in the absence of ligand","Semaphorin
 interactions","PTK6 promotes HIF1A stabilization","Signaling by ROBO receptors","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK3 (TRKC)","Sphingolipid de n
ovo biosynthesis","MyD88-independent TLR4 cascade","Leishmania phagocytosis","Cyclin D associated events in G1","The role of Nef in HIV-1 replication and disease pathogenesis","SARS-CoV-1 Genome Repli
cation and Transcription","Mitotic Anaphase","Interleukin-15 signaling","FGFR1 mutant receptor activation","Truncations of AMER1 destabilize the destruction complex","Constitutive Signaling by NOTCH1 
HD+PEST Domain Mutants","Activation of TRKA receptors","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Activation of RAC1","Centrosome maturation","Post NMDA receptor activation events
","Activated NTRK3 signals through PI3K","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Regulation of TP53 Activity through 
Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosom
es","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of RNA","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins",Autophagy,"Signaling by TGFB family members",
"rRNA processing","Signaling by Hedgehog","Membrane Trafficking","Cardiac conduction","Unfolded Protein Response (UPR)",Macroautophagy,"Post-translational protein modification","Metabolism of carbohyd
rates","MAPK family signaling cascades","Signaling by Rho GTPases","Signaling by KIT in disease","Interferon Signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by BMP","Apoptotic e
xecution phase","rRNA processing in the nucleus and cytosol","Phospholipid metabolism","Hedgehog 'on' state","trans-Golgi Network Vesicle Budding","Ion homeostasis","IRE1alpha activates chaperones","S
elective autophagy",SUMOylation,"Glycogen metabolism","Clathrin-mediated endocytosis","MAPK1/MAPK3 signaling","RHO GTPase Effectors","G alpha (i) signalling events","Drug resistance of KIT mutants","A
ntiviral mechanism by IFN-stimulated genes","Role of phospholipids in phagocytosis","Interferon alpha/beta signaling","HIV Life Cycle","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Apoptot
ic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional regulation by RUNX2","PI Metabolism","Golgi Associated Vesicle Biogenesis","EPH-Ephri
n signaling",Mitophagy,"SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 2 (TLR2) Cascade","Glycogen breakdown (glycogenolysis)","Cargo recognition for clathrin-mediated endocytosis","In
terleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survival","L1CAM interactions","RHO GTPases activate PAKs","Visual phototransduction","Dasatinib-resistant KIT mu
tants","ISG15 antiviral mechanism","Regulation of IFNA signaling","Late Phase of HIV Life Cycle","Nuclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","RUNX2 r
egulates bone development","Synthesis of PIPs at the Golgi membrane","Assembly and cell surface presentation of NMDA receptors","EPHB-mediated forward signaling","Receptor Mediated Mitophagy","EPHA-me
diated growth cone collapse","SUMOylation of intracellular receptors","Toll Like Receptor TLR6:TLR2 Cascade","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Leishmania
 parasite infection","Recycling pathway of L1","The phototransduction cascade","Nuclear Envelope (NE) Reassembly","Transcription of the HIV genome","Activation of NIMA Kinases NEK9",NEK6,NEK7,"MAP kin
ase activation","Prolonged ERK activation events","RUNX2 regulates osteoblast differentiation","Activation of RAC1 downstream of NMDARs","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CD163 
mediating an anti-inflammatory response","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","Initiation of Nuclear Enve
lope (NE) Reformation","HIV Transcription Elongation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Frs2-mediated activation","MAPK
 targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Tat-mediated elongation of the HIV-1 tra
nscript","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{JAK1,JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"RUXOLITINIB (INCB018424",S-Ruxolitinib,SRuxolitinib,941685-37-6,941685376,"S-Ruxolitinib (INCB018424)","SRuxolitinib (INCB018424)","Ruxolitinib (S enantiomer)",(R)-ruxolitinib,(R)ruxolitinib,"Ruxoli
tinib S enantiomer","INCB 18424",ruxolitinib-(S),ruxolitinib(S),PubChem19323,SCHEMBL99225,CHEMBL1287854,DTXSID30678918,BCP15524,EX-A40,EXA40,S2902}

> <pdid>
PD003235

> <targets>
{JAK1,JAK2,JAK}

> <classes>
{}

> <pubchem_cids>
{50878566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 Cl  0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  2 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18334

> <plate>
PLATE 006

> <well>
J18

> <supplier_cmpd_name>
Bezafibrate

> <ctcr_id>
1267

> <supplier_cmpd_id>
T0841

> <smiles>
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O

> <pd_targets>
{PPARG,PPARA,ALDH1A1,FABP2,FABP1,PPARD,NR1I2,RXRA,RXRB,RXRG}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Nuclear receptor",Oxidoreductase,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subf
amily 2","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C memb
er 3","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","2B. Retinoid X r
eceptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","The citric acid (TCA) cycle and respiratory ele
ctron transport","Post-translational protein modification","Generic Transcription Pathway","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Regulation of 
lipid metabolism by PPARalpha","Pyruvate metabolism and Citric Acid (TCA) cycle",SUMOylation,"Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol ox
idation","Triglyceride catabolism","PPARA activates gene expression","Pyruvate metabolism","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Nuclear Receptor transcript
ion pathway","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","SUMOylation of intracellular receptors","Syn
thesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"BM 15.075",bezafibrate,41859-67-0,41859670,Bezalip,Cedur,Bezafibrat,Befizal,Sklerofibrat,Azufibrat,Bezatol,Bezafibratum,Bezafibrato,"Bezafibratum (INN-Latin)","Bezafibratum (INNLatin)","Bezafibrato 
(INN-Spanish)","Bezafibrato (INNSpanish)","Bezatol SR (TN)",BM-15.075,BM15.075,2-(4-(2-((4-chlorobenzoyl)amino)eth,2(4(2((4chlorobenzoyl)amino)eth,T0841,1502046,Prestw-378,Bezafibrate,BEZAFIBRATE}

> <pdid>
PD001407

> <targets>
{PPAR}

> <classes>
{antihyperlipidemic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{39042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    6.0921   -5.7983    0.0000 N   0  0
    6.7064   -4.4299    0.0000 C   0  0
    7.3211   -3.0607    0.0000 C   0  0
    6.4434   -1.8433    0.0000 C   0  0  1  0  0  0
    7.0565   -0.4733    0.0000 C   0  0
    6.3038    0.8093    0.0000 C   0  0
    7.3128    1.9192    0.0000 C   0  0
    8.6802    1.3025    0.0000 C   0  0
    8.5162   -0.1885    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18335

> <plate>
PLATE 006

> <well>
J19

> <supplier_cmpd_name>
S-Ruxolitinib

> <ctcr_id>
7410

> <supplier_cmpd_id>
T6156

> <smiles>
N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34

> <pd_targets>
{IKBKE,ABL1,JAK2,RET,MAP4K4,LCK,GRK5,GSK3A,AURKB,JAK3,DYRK1B,FGFR1,CSNK1A1,CDK8,NTRK2,ALK,PRKAA1,DYRK1A,TAOK1,DAPK3,CLK2,LTK,PTK2,ROCK1,FYN,LRRK2,TNK2,PAK4,GSK3B,PRKACA,CAMK1D,CAMK2A,NTRK3,AURKA,PRKD3
,CLK4,MAP3K2,IKBKB,GRK7,CAMK2G,KIT,DCLK2,RPS6KA6,MKNK2,JAK1,PRKCE,VRK2,PLK4,PAK5,MAP3K19,TYK2,BMPR1B,CDK7,NEK7,MAP2K4,TTK,BRAF,ROCK2,BMPR2,STK26,RIPK4,RIOK1,BMP2K,MAP4K2,HDAC6,PI4KB,MAP2K1,CASK,CAMK2D
,SBK1,DCLK3,ANKK1,NTRK1,ULK3,CSNK2A1,PKNB,GAK,SRPK3,ULK2,MAST1,TAOK2,MARK2,TAOK3,RIOK3,PLK3,EPHB6,DCLK1,OXSR1,MAPK8,GRK1,CAMK1,STK17B,DMPK,CAMK2B,ERN1,CSNK2A2,NEK3,HIPK1,RIOK2,PAK6,AURKC,MAP3K15,RPS6K
A2,IRAK1,MAP2K3,ULK1,PLK1,EPHA3,NR1H2,HIPK3,MAP3K1,PHKG1,STK25,DAPK2,AAK1,CAMK1G,HIPK2,NUAK2,SIK3,PHKG2,MAP3K3,GRK4,PRKG2,PLK2,STK39,TBK1,MELK,MAP2K2,RPS6KA1,SRPK1,DYRK2,STK17A,RPS6KA5,DAPK1,STK16,RPS
6KA4,MYLK,MAP3K7,SBK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","CK1 protein kinase group","TKL
 protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","Ty
rosine protein kinase Src family","AGC protein kinase GRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase DYRK family","Tyrosine protein kinase FGFR fam
ily","CK1 protein kinase CK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fak family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","Tyrosine protein 
kinase Ack family","AGC protein kinase PKA family","CAMK protein kinase CAMK2 family","CAMK protein kinase PKD family","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","CMGC prote
in kinase Dyrk1 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","STE protein kinase TAO subfamily","AGC protein kinase R
OCK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","Epigenetic regulator","Unclassified protein","Transcription factor",Eraser,Transferase,"Nuclear receptor","Histone de
acetylase","Nuclear hormone receptor subfamily 1","Atypical protein kinase group","HDAC class IIb","Nuclear hormone receptor subfamily 1 group H","STE protein kinase STE11 family","Other protein kinas
e IKK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase DCAMK1 family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Other pro
tein kinase PLK family","Other protein kinase NEK family","STE protein kinase STE7 family","Other protein kinase TTK family","TKL protein kinase RAF family","TKL protein kinase RIPK family","Atypical 
protein kinase RIO family","Other protein kinase NAK family","Other protein kinase NKF1 family","Other protein kinase ULK family","Other protein kinase CK2 family","CMGC protein kinase SRPK family","A
GC protein kinase MAST family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group H member 3","CAMK pro
tein kinase PHk family","AGC protein kinase PKG family","CAMK protein kinase MLCK family","TKL protein kinase MLK family","STE protein kinase MEKK2","AGC protein kinase RSK subfamily","CAMK protein ki
nase MNK subfamily","AGC protein kinase PKC eta subfamily","CMGC protein kinase CDK7 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase YSK subfamily","Atypical protein kinase R
IO1 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase MARK subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase JNK subfamily",
"AGC protein kinase GEK subfamily","Other protein kinase Nek1","CMGC protein kinase HIPK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase ASK","CAMK protein kinase NuaK subfamil
y","CAMK protein kinase QIK subfamily","Other protein kinase PLK2","CAMK protein kinase MELK subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase MSK subfamily","TKL protein kinase TAK
1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","STE20 family","G protein-coupled rec
eptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Cyclin-dependent kinase (CD
K) family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CLK family","DMPK family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","CAMK1 family","CAMK2 family","Prot
ein kinase D (PKD) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","MSN subfamily","GRK4 subfamily","GSK subfamily","Aurora kinase (Aur) family","Dyrk1 
subfamily","CDK8 subfamily","AMPK subfamily","TAO subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","PAKB subfamily","Abl family","Janus kinase (JakA) family","Type XIV RTKs: RET","Sr
c family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family",
"Ack family","Chromatin modifying enzymes","Nuclear hormone receptors",Atypical,"3.5.1.- Histone deacetylases (HDACs)","Lipid modifying kinases","1H. Liver X receptor-like receptors","STE11 family","D
CAMKL family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","Vaccina related kinase (VRK) family","STE7 family","RIO family","1-phosphatidylinositol 4-k
inase family","CASK family","SRPK family","MAST family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","Protein kinase G (PKG) family","Myosin Light Chain Kinase
 (MLCK) family","Opsin/rhodopsin kinases","RSK subfamily","MKN subfamily","Eta subfamily","Polo-like kinase (PLK) family","STE20 subfamily","Receptor serine/threonine kinase (RSTK) family","CDK7 subfa
mily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TTK family","RAF family","YSK subfamily","Receptor interacting protein kinase (RIPK) family","RIO1 subfamily","Numb-associated kina
se (NAK) family","KHS subfamily","NKF1 family","Unc-51-like kinase (ULK) family","Casein kinase 2 (CK2) family","MARK subfamily","RIO3 subfamily","FRAY subfamily","JNK subfamily","GEK subfamily","IRE 
family","HIPK subfamily","RIO2 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","NAK family","NuaK subfamily","QIK subfamily","MELK subfamily","Dyrk2 subfamily","MSK subfamily","Mix
ed Lineage Kinase (MLK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XIII RTKs: Ephrin re
ceptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Immune System",Disease,"Cell Cycle","Developmental Biology","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","Programmed Cell Death","Neuronal System"
,Metabolism,"Innate Immune System","Infectious disease",Mitotic,"Nervous system development","Cellular responses to stress","Signaling by GPCR","Cytokine Signaling in Immune system","Diseases of signa
l transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Tran
smission across Chemical Synapses","Metabolism of lipids","Toll-like Receptor Cascades","Leishmania infection","Mitotic G1 phase and G1/S transition","Axon guidance","Cellular Senescence","HIV Infecti
on","GPCR downstream signalling","SARS-CoV Infections","M Phase","Signaling by Interleukins","Signaling by FGFR in disease","Signaling by WNT in cancer","Signaling by NOTCH1 in Cancer","Signaling by N
TRKs","Generic Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by PTK6","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal t
ransmission","Sphingolipid metabolism","Toll Like Receptor 4 (TLR4) Cascade","Parasite infection","G1 Phase","RET signaling","Oxidative Stress Induced Senescence","Host Interactions of HIV factors","G
 alpha (q) signalling events","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Interleukin-2 family signaling","Signaling by FGFR1 in disease","Signaling by AMER1 mutants","Signaling by NOTCH1
 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","G0 and Early G1","Caspase activation via Dependence Receptors in the absence of ligand","Semaphorin
 interactions","PTK6 promotes HIF1A stabilization","Signaling by ROBO receptors","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Signaling by NTRK3 (TRKC)","Sphingolipid de n
ovo biosynthesis","MyD88-independent TLR4 cascade","Leishmania phagocytosis","Cyclin D associated events in G1","The role of Nef in HIV-1 replication and disease pathogenesis","SARS-CoV-1 Genome Repli
cation and Transcription","Mitotic Anaphase","Interleukin-15 signaling","FGFR1 mutant receptor activation","Truncations of AMER1 destabilize the destruction complex","Constitutive Signaling by NOTCH1 
HD+PEST Domain Mutants","Activation of TRKA receptors","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Activation of RAC1","Centrosome maturation","Post NMDA receptor activation events
","Activated NTRK3 signals through PI3K","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Regulation of TP53 Activity through 
Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosom
es","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of RNA","Vesicle-mediated transport","Muscle contraction","Metabolism of proteins",Autophagy,"Signaling by TGFB family members",
"rRNA processing","Signaling by Hedgehog","Membrane Trafficking","Cardiac conduction","Unfolded Protein Response (UPR)",Macroautophagy,"Post-translational protein modification","Metabolism of carbohyd
rates","MAPK family signaling cascades","Signaling by Rho GTPases","Signaling by KIT in disease","Interferon Signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Signaling by BMP","Apoptotic e
xecution phase","rRNA processing in the nucleus and cytosol","Phospholipid metabolism","Hedgehog 'on' state","trans-Golgi Network Vesicle Budding","Ion homeostasis","IRE1alpha activates chaperones","S
elective autophagy",SUMOylation,"Glycogen metabolism","Clathrin-mediated endocytosis","MAPK1/MAPK3 signaling","RHO GTPase Effectors","G alpha (i) signalling events","Drug resistance of KIT mutants","A
ntiviral mechanism by IFN-stimulated genes","Role of phospholipids in phagocytosis","Interferon alpha/beta signaling","HIV Life Cycle","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Apoptot
ic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","Transcriptional regulation by RUNX2","PI Metabolism","Golgi Associated Vesicle Biogenesis","EPH-Ephri
n signaling",Mitophagy,"SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 2 (TLR2) Cascade","Glycogen breakdown (glycogenolysis)","Cargo recognition for clathrin-mediated endocytosis","In
terleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survival","L1CAM interactions","RHO GTPases activate PAKs","Visual phototransduction","Dasatinib-resistant KIT mu
tants","ISG15 antiviral mechanism","Regulation of IFNA signaling","Late Phase of HIV Life Cycle","Nuclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","RUNX2 r
egulates bone development","Synthesis of PIPs at the Golgi membrane","Assembly and cell surface presentation of NMDA receptors","EPHB-mediated forward signaling","Receptor Mediated Mitophagy","EPHA-me
diated growth cone collapse","SUMOylation of intracellular receptors","Toll Like Receptor TLR6:TLR2 Cascade","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Leishmania
 parasite infection","Recycling pathway of L1","The phototransduction cascade","Nuclear Envelope (NE) Reassembly","Transcription of the HIV genome","Activation of NIMA Kinases NEK9",NEK6,NEK7,"MAP kin
ase activation","Prolonged ERK activation events","RUNX2 regulates osteoblast differentiation","Activation of RAC1 downstream of NMDARs","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CD163 
mediating an anti-inflammatory response","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","Initiation of Nuclear Enve
lope (NE) Reformation","HIV Transcription Elongation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ARMS-mediated activation","Frs2-mediated activation","MAPK
 targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Tat-mediated elongation of the HIV-1 tra
nscript","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{JAK1,JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"RUXOLITINIB (INCB018424",S-Ruxolitinib,SRuxolitinib,941685-37-6,941685376,"S-Ruxolitinib (INCB018424)","SRuxolitinib (INCB018424)","Ruxolitinib (S enantiomer)",(R)-ruxolitinib,(R)ruxolitinib,"Ruxoli
tinib S enantiomer","INCB 18424",ruxolitinib-(S),ruxolitinib(S),PubChem19323,SCHEMBL99225,CHEMBL1287854,DTXSID30678918,BCP15524,EX-A40,EXA40,S2902}

> <pdid>
PD003235

> <targets>
{JAK1,JAK2,JAK}

> <classes>
{}

> <pubchem_cids>
{50878566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 C   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0380  -10.4933    0.0000 O   0  0
   -2.5598  -10.5064    0.0000 O   0  0
   -1.2806   -6.7489    0.0000 C   0  0
    0.0221   -7.4921    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18336

> <plate>
PLATE 006

> <well>
J20

> <supplier_cmpd_name>
Fenofibric acid

> <ctcr_id>
11088

> <supplier_cmpd_id>
T1402

> <smiles>
c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C)Cl

> <pd_targets>
{PPARA,FABP1,SLC22A12,FABP2,PPARG,CLCN1,NR1I2}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Transporter,"Unclassified protein","Nuclear receptor","Fatty acid binding protein family","Electrochemical transporter","Nuclear hormone receptor 
subfamily 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group C","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group I",
"Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"Ion channels","Nuclear hormone receptors","Fatty acid-binding proteins","SLC superfamily of solute carriers","Other ion channels","1C. Peroxisome proli
ferator-activated receptors","SLC22 family of organic cation and anion transporters","Chloride channels","1I. Vitamin D receptor-like receptors","Urate transporter","ClC family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","I
on channel transport","Post-translational protein modification","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Transport of bile salts and organic acids","metal ions and amine
 compounds","Triglyceride metabolism","Generic Transcription Pathway","Stimuli-sensing channels",SUMOylation,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","PPARA activates gene expression"
,"Organic cation/anion/zwitterion transport","Triglyceride catabolism","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Activation of gene expression by SREBF (SREBP)
","Organic anion transport","MECP2 regulates transcription factors","SUMOylation of intracellular receptors"}

> <broad_targets>
{CLCN1,PPARA}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"Fenofibric acid",42017-89-0,42017890,"Procetofenic acid","2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid","2(4(4Chlorobenzoyl)phenoxy)2methylpropanoic acid","2-(4-(4-chlorobenzoyl)phenoxy)-2-
methylpropanoic acid","2(4(4chlorobenzoyl)phenoxy)2methylpropanoic acid",Trilipix,"NSC 281318",C17H15ClO4,UNII-BGF9MN2HU1,UNIIBGF9MN2HU1,"LF 153",2-(4-(4-Chloroben,2(4(4Chloroben,T1402}

> <pdid>
PD001159

> <targets>
{MMP,PPAR¦Á}

> <classes>
{Metabolism,Proteases/Proteasome}

> <pubchem_cids>
{64929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    6.0344    8.8940    0.0000 C   0  0
    5.6832    7.4357    0.0000 C   0  0
    6.7704    6.4012    0.0000 C   0  0  2  0  0  0
    7.8571    5.3671    0.0000 C   0  0
    8.2099    6.8259    0.0000 C   0  0
    9.2965    5.7919    0.0000 O   0  0
    8.5627    8.2847    0.0000 N   0  0
   10.0022    8.7094    0.0000 C   0  0
   10.3550   10.1682    0.0000 C   0  0
   11.7936   10.5927    0.0000 F   0  0
   10.7069   11.6263    0.0000 F   0  0
    9.2683   11.2022    0.0000 F   0  0
    6.4176    4.9424    0.0000 N   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 N   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18337

> <plate>
PLATE 006

> <well>
J21

> <supplier_cmpd_name>
Decernotinib

> <ctcr_id>
11520

> <supplier_cmpd_id>
T2636

> <smiles>
CC[C@](C)(C(=O)NCC(F)(F)F)Nc1nc(ncc1)c1c[nH]c2c1cccn2

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","
Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Interleukin-15 signaling","ISG15 antiviral mechanism","Cyclin D associated events in G1","Regulation of IFNA 
signaling"}

> <broad_targets>
{JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Decernotinib,944842-54-0,944842540,"944842 54 0",Adelatinib,VX-509,VX509,"VX 509","Decernotinib (VX-509)","Decernotinib (VX509)","Decernotinib (VX 509)",UNII-MZK2GP0RHK,UNIIMZK2GP0RHK,"UNII MZK2GP0RH
K",Decernotinib(VX-509),Decernotinib(VX509),T2636}

> <pdid>
PD016973

> <targets>
{JAK,JAK1,JAK2,JAK3,Tyk2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{59422203}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 45  0  0  0  0            999 V2000
   16.8963    0.7772    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   20.8002   -1.4660    0.0000 C   0  0
   22.0989   -0.7138    0.0000 C   0  0
   22.0962    0.7862    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   24.6988   -0.7092    0.0000 C   0  0
   26.0001   -1.4570    0.0000 C   0  0
   26.0002   -2.9570    0.0000 C   0  0
   24.7012   -3.7071    0.0000 C   0  0
   27.2993   -3.7070    0.0000 C   0  0
   27.2993   -5.2070    0.0000 O   0  0
   28.5983   -2.9569    0.0000 C   0  0
   29.8974   -3.7069    0.0000 O   0  0
   28.5983   -1.4569    0.0000 C   0  0
   27.2992   -0.7070    0.0000 C   0  0
   25.9828    0.0121    0.0000 C   0  0
   28.6155    0.0123    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 34  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18338

> <plate>
PLATE 006

> <well>
J22

> <supplier_cmpd_name>
Astaxanthin

> <ctcr_id>
6674

> <supplier_cmpd_id>
T3138

> <smiles>
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C

> <pd_targets>
{MAPT,PMP22,GMNN,LMNA,FTL,NFO,APEX1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein",Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","Vesicle-mediated transport","DNA Repair","Transmission across Chemical Synapses","Nervous system development",Mitotic,"Membrane Trafficking","B
ase Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","M Phase"
,"trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","Golgi Associat
ed Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","Activation of the pre-replicative complex","Mitotic Anapha
se","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{NSC635689,7542-45-2,7542452,"beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-","beta,betaCarotene4,4'dione, 3,3'dihydroxy, (3S,3'S)",SMR000857136,Spectrum5_000658,Spectrum5000658,Spectrum5-0
00658,"Spectrum5 000658",SCHEMBL20046,BSPBio_002736,BSPBio002736,BSPBio-002736,"BSPBio 002736",MLS001332555,MLS001332556,MLS002153390,SPECTRUM1502235,CHEMBL1358053,SCHEMBL12390065,CCG-214054,CCG214054
,NSC-635689,T3138,1502235,Astaxanthin,ASTAXANTHIN}

> <pdid>
PD001346

> <targets>
{PPAR,Reactive Oxygen Species}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5368397}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 N   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18339

> <plate>
PLATE 006

> <well>
K3

> <supplier_cmpd_name>
Sulfanilamide

> <ctcr_id>
1592

> <supplier_cmpd_id>
T0123

> <smiles>
COc1cc(c(OC)cc1N)[S](N)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{54179101,"54179 10 1","4-amino-2,5-dimethoxybenzenesulfonamide","4amino2,5dimethoxybenzenesulfonamide","4 amino 2,5 dimethoxybenzenesulfonamide","4-amino-2,5-dimethoxybenzene-1-sulfonamide","4amino2,
5dimethoxybenzene1sulfonamide","4 amino 2,5 dimethoxybenzene 1 sulfonamide","4-Amino-2,5-dimethoxybenzenesulphonamide","4Amino2,5dimethoxybenzenesulphonamide","4 Amino 2,5 dimethoxybenzenesulphonamide
","2,5-dimethoxysulfanilamide","2,5dimethoxysulfanilamide","2,5 dimethoxysulfanilamide",MLS000736889,NSC89723,"EINECS 259-016-3","EINECS 2590163","EINECS 259 016 3",SCHEMBL8777777,Sulfanilamide,2,"NSC
 89723"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{96827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14  3  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18340

> <plate>
PLATE 006

> <well>
K4

> <supplier_cmpd_name>
HDAC8-IN-1

> <ctcr_id>
12334

> <supplier_cmpd_id>
T7082

> <smiles>
COc1cc(c(/C=C/C(=O)NO)cc1)c2ccc(cc2)c3ccccc3

> <pd_targets>
{HDAC8,HDAC3,HDAC1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Disorders of Developmental Biology","M Phase","Disorders of Nervous System Development","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Mitotic Ana
phase","Loss of function of MECP2 in Rett syndrome","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DAC8IN,HDAC8-IN-1,HDAC8IN1,1417997-93-3,1417997933,CHEMBL4078458,"(E)-N-hydroxy-3-(5-methoxy-(1,1':4',1''-terphenyl)-2-yl)acrylamide","(E)Nhydroxy3(5methoxy(1,1':4',1''terphenyl)2yl)acrylamide",VC-79
33,VC7933,"HDAC8 inhibitor 22d",SCHEMBL16516543,ABM-7933,ABM7933,BCP26192,EX-A1820,EXA1820,BDBM50246866,A17091,"MDK-7933; MDK 7933; MDK7933","MDK7933; MDK 7933; MDK7933",T7082}

> <pdid>
PD088288

> <targets>
{HDAC8}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{70676597}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3906   -1.5204    0.0000 O   0  0
  -11.6919   -0.7726    0.0000 C   0  0
  -12.9906   -1.5248    0.0000 C   0  0
  -14.2919   -0.7771    0.0000 C   0  0
  -15.5899   -1.5289    0.0000 C   0  0
  -14.2945    0.7229    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8090    2.9872    0.0000 O   0  0
   -9.1125    3.7312    0.0000 C   0  0
   -9.1208    5.2320    0.0000 C   0  0
   -7.8257    5.9888    0.0000 O   0  0
  -10.4235    5.9756    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18341

> <plate>
PLATE 006

> <well>
K5

> <supplier_cmpd_name>
Sofalcone

> <ctcr_id>
12335

> <supplier_cmpd_id>
T4977

> <smiles>
C\C(C)=C\COc1ccc(\C=C\C(=O)c2ccc(OC\C=C(\C)C)cc2OCC(O)=O)cc1

> <pd_targets>
{RORC,LMNA,HPGD,MAPT,BLM,FFP}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Other cytosolic protein","Nuclear receptor",Protease,Transferase,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone rec
eptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","1F. Retinoic acid-related orphans","Prostaglandin synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,"Neuronal System","DNA Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of lipids","Transmission across Chemical Synapses","DNA 
Double-Strand Break Repair","Generic Transcription Pathway","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Hom
ology Directed Repair","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of D-series resolvins","Post NMDA receptor activatio
n events","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear 
Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CBR1}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{sofalcone,64506-49-6,64506496,Solon,Sofalcona,Sofalconum,SU-88,SU88,"Sofalcone (INN:JAN)",UNII-2B668TJX8E,UNII2B668TJX8E,"Sofalcone (JAN)",2B668TJX8E,153175-87-2,153175872,NCGC00159481-02,NCGC0015948
102,DSSTox_CID_3586,DSSToxCID3586,DSSTox-CID-3586,"DSSTox CID 3586","Isoprenyl chalcone",DSSTox_RID_77093,DSSToxRID77093,DSSTox-RID-77093,"DSSTox RID 77093",DSSTox_GSID_23586,DSSToxGSID23586,DSSTox-GS
ID-23586,"DSSTox GSID 23586","Sofalconum (Latin)",So,T4977,Sofalcone}

> <pdid>
PD008640

> <targets>
{"Heme oxygenase-1"}

> <classes>
{Autophagy}

> <pubchem_cids>
{5282219}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -9.0818   -9.7710    0.0000 O   0  0
   -7.7793  -12.0196    0.0000 N   0  0
   -9.0768  -12.7723    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18342

> <plate>
PLATE 006

> <well>
K6

> <supplier_cmpd_name>
LMK-235

> <ctcr_id>
11468

> <supplier_cmpd_id>
T6061

> <smiles>
Cc1cc(cc(c1)C(=O)NOCCCCCC(=O)NO)C

> <pd_targets>
{HDAC4,HDAC2,HDAC1,HDAC8,HDAC5,HDAC11,HDAC6,HDAC10,HDAC3,HDAC7,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class I","HDAC class IV","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional regulation by RUNX2","Transcriptional Regulation 
by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RUNX2 regulates bone development","Regulation of TP53 Activity","L
oss of function of MECP2 in Rett syndrome","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates chondrocyte maturation","Regulation of TP53 Activity through Ac
etylation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HDAC4,HDAC5}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{MK23,LMK-235,LMK235,1418033-25-6,1418033256,"LMK 235","N-((6-(hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethylbenzamide","N((6(hydroxyamino)6oxohexyl)oxy)3,5dimethylbenzamide",CHEMBL2312168,"N-(6-(hydroxya
mino)-6-oxohexoxy)-3,5-dimethylbenzamide","N(6(hydroxyamino)6oxohexoxy)3,5dimethylbenzamide","N-((6-(Hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethyl-benzamide","N((6(Hydroxyamino)6oxohexyl)oxy)3,5dimethylb
enzamide",N-((6-(Hydroxyamino)-,N((6(Hydroxyamino),T6061}

> <pdid>
PD012268

> <targets>
{HDAC4,HDAC5}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71520717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18343

> <plate>
PLATE 006

> <well>
K7

> <supplier_cmpd_name>
Glucosamine hydrochloride

> <ctcr_id>
4298

> <supplier_cmpd_id>
T2941

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    6.4921   -0.7549    0.0000 O   0  0
    5.1933   -1.5053    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18344

> <plate>
PLATE 006

> <well>
K8

> <supplier_cmpd_name>
HPOB

> <ctcr_id>
11579

> <supplier_cmpd_id>
T2430

> <smiles>
OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c1ccccc1

> <pd_targets>
{HDAC10,HDAC1,HDAC2,HDAC8,HDAC6,HDAC3,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental Biology","RNA Polymerase II Trans
cription",Mitotic,"Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive 
developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of 
function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates bone development","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through 
Acetylation","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HPOB,1429651-50-2,1429651502,N-hydroxy-4-(2-(N-(2-hydroxyethyl)anilino)-2-oxoethyl)benzamide,Nhydroxy4(2(N(2hydroxyethyl)anilino)2oxoethyl)benzamide,4-((Hydroxyamino)carbonyl)-N-(2-hydroxyethyl)-N-ph
enylbenzeneacetamide,4((Hydroxyamino)carbonyl)N(2hydroxyethyl)Nphenylbenzeneacetamide,N-hydroxy-4-(2-((2-hydroxyethyl)(phenyl)amino)-2-oxoethyl)benzamide,Nhydroxy4(2((2hydroxyethyl)(phenyl)amino)2oxoe
thyl)benzamide,CHEMBL4066043,SCHEMBL14851795,T2430}

> <pdid>
PD017910

> <targets>
{HDAC1,HDAC10,HDAC3,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71532921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 N   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18345

> <plate>
PLATE 006

> <well>
K9

> <supplier_cmpd_name>
Sulfadiazine

> <ctcr_id>
5990

> <supplier_cmpd_id>
T0930

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2

> <pd_targets>
{CA2,LMNA,TSHR,AURKA,CA1,CA6,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Lyase,"Family A G protein-coupled receptor",Kinase,Transferase,"Peptide receptor (family A GPCR)","Protein Kinase","Glycohormone receptor","Other pr
otein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Catalytic receptors","Glycoprotein hormone receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Transport of small molecules","Cell Cycle",Disease,"Gene expression (Transcription)","Immune System",Metabolism,"O2/CO2 exchange in erythrocytes",Mitotic,"Infectious disease","RNA Polymerase II Tran
scription","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Leishmania infection","Generic Transcripti
on Pathway","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Mitotic Anaph
ase","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammator
y cytokines production","Regulation of TP53 Activity through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial antifolate"}

> <synonyms>
{sulfadiazine,68-35-9,68359,Sulphadiazine,Sulfapyrimidine,Sulfadiazin,Adiazine,Sulfazine,Sulfadiazene,Adiazin,Debenal,Liquadiazine,Sulfapyrimidin,Pyrimal,2-Sulfanilamidopyrimidine,2Sulfanilamidopyrimi
dine,Cremodiazine,Spofadrizine,Theradiazine,Cremotres,Deltazina,Diazolone,T0930,1500546,Prestw-23,Sulfadiazine,SULFADIAZINE}

> <pdid>
PD001750

> <targets>
{Antibiotic,Bacterial,Parasite}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{5215}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6997    0.7409    0.0000 C   0  0
  -11.7023   -0.7591    0.0000 O   0  0
  -12.9984    1.4931    0.0000 N   0  0
  -14.2990    0.7457    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18346

> <plate>
PLATE 006

> <well>
K10

> <supplier_cmpd_name>
BRD73954

> <ctcr_id>
11638

> <supplier_cmpd_id>
T6421

> <smiles>
c1ccc(cc1)CCNC(=O)c1cc(ccc1)C(=O)NO

> <pd_targets>
{HDAC3,HDAC7,HDAC8,HDAC6,HDAC1,HDAC10,HDAC11,HDAC2,HDAC4,HDAC5,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase 
II Transcription","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","M Phase","Generic Transcription Pathway","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX2 regulates bone development","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Sister C
hromatids","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRD73954,1440209-96-0,1440209960,BRD-73954,"N1-hydroxy-N3-(2-phenylethyl)-1,3-benzenedicarboxamide","N1hydroxyN3(2phenylethyl)1,3benzenedicarboxamide",CHEMBL2381517,"BRD 73954",N1-hydroxy-N3-phenethy
lisophthalamide,N1hydroxyN3phenethylisophthalamide,SCHEMBL17549783,"3-N-hydroxy-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide","3Nhydroxy1N(2phenylethyl)benzene1,3dicarboxamide",AOB4639,EX-A665,EXA665,
BC,T6421}

> <pdid>
PD012420

> <targets>
{HDAC2,HDAC4,HDAC6,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{71680913}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    5.7329    2.3666    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0  2  0  0  0
    3.5100    0.3100    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    2.3700   -2.2300    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0  1  0  0  0
    0.8900   -0.2100    0.0000 C   0  0  2  0  0  0
    0.5600    1.2800    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0  2  0  0  0
    1.4375    3.7817    0.0000 C   0  0
    2.5655    4.7717    0.0000 C   0  0
    3.9872    4.2907    0.0000 O   0  0
    5.1145    5.2802    0.0000 C   0  0
    0.0173    4.2669    0.0000 C   0  0
   -1.1121    3.2798    0.0000 O   0  0
   -0.2735    5.7393    0.0000 O   0  0
   -1.6930    6.2243    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9  5  1  0
  9 10  1  6
 10 11  1  0
 11  3  1  0
 11 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18347

> <plate>
PLATE 006

> <well>
K11

> <supplier_cmpd_name>
Corynoxine

> <ctcr_id>
12336

> <supplier_cmpd_id>
T5S0658

> <smiles>
CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ORYNOXIN,Corynoxine,6877-32-3,6877323,CHEBI:70072,76-66-4,76664,"Corynoxine A",CHEMBL1909424,HY-N0901,HYN0901,MFCD09953806,s9027,ZB1866,ZINC33830337,AKOS032948990,CCG-268458,CCG268458,CS-3802,CS3802,
X1112,Q-100772,Q100772,Q27138410,1443767-78-9,1443767789}

> <pdid>
PD011927

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{10475115}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    9.0755  -14.2726    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18348

> <plate>
PLATE 006

> <well>
K12

> <supplier_cmpd_name>
SantacruzaMate A

> <ctcr_id>
11583

> <supplier_cmpd_id>
T2266

> <smiles>
CCOC(=O)NCCCC(=O)NCCc1ccccc1

> <pd_targets>
{HDAC3,NCOR2,HDAC6,HDAC4,HDAC5,HDAC7,HDAC1,HDAC2,HDAC8,HDAC10,HDAC11,HDAC9}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Developmental
 Biology",Mitotic,"Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","M Phase","Transcriptional regulation by RUNX2","Signaling by NOTCH1 HD+PEST
 Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","RUNX2 regulates bone development","Constitutive Signaling by NOTCH
1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte matura
tion","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"santacruzamate A",1477949-42-0,1477949420,CAY10683,"Santacruzamate A (CAY10683)","CAY10683 (SantacruzaMate A)","Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate","Ethyl (4oxo4(phenethylamino)butyl)car
bamate","ethyl N-(4-oxo-4-(2-phenylethylamino)butyl)carbamate","ethyl N(4oxo4(2phenylethylamino)butyl)carbamate",CHEMBL3086767,"Carbamic acid",N-(4,N(4,T2266,"SantacruzaMate A"}

> <pdid>
PD010275

> <targets>
{HDAC2,HDAC4,HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{72946782}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    8.8990   -2.6202    0.0000 Cl  0  0
    6.3990   -2.6202    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7530    0.0000 O   0  0
   -6.4923    5.2530    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4944    0.7469    0.0000 O   0  0
   -6.4922   -0.7531    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 C   0  0
   -1.3195   -8.2494    0.0000 C   0  0
   -1.3278   -9.7502    0.0000 O   0  0
   -2.6305  -10.4939    0.0000 C   0  0
   -0.0179   -7.5039    0.0000 C   0  0
    1.2808   -8.2561    0.0000 O   0  0
    2.5814   -7.5087    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20  7  1  0
 20 21  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 24  1  0
 37 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18349

> <plate>
PLATE 006

> <well>
K13

> <supplier_cmpd_name>
(+)-Emetine dihydrochloride hydrate

> <ctcr_id>
5675

> <supplier_cmpd_id>
T0982

> <smiles>
Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45

> <pd_targets>
{ADRA1A,ADRA1B,NR5A1,SLC2A1,REP,HT1,LMGT2,KMT2A,MEN1,RORC,KDM4E,LMNA,BLM,GMNN,PMP22,MAPK1,NPSR1,ADRA2C,MTOR,ADRA2A,EPAS1,HIF1A,RBBP9,ABCB1,HSF1,HTT,MAPT}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Transcription factor",Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Nu
clear receptor","Electrochemical transporter",Reader,Eraser,Kinase,Hydrolase,"Primary active transporter","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 5","SLC superfam
ily of solute carriers",Bromodomain,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)","ATP-binding cassette","Monoamine receptor","Nuclear
 hormone receptor subfamily 5 group A","SLC02 family of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase group","S
hort peptide receptor (family A GPCR)","Atypical protein kinase group","ABCB subfamily","Adrenergic receptor","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamil
y 1 group F member 3","CMGC protein kinase MAPK family","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Anti-infective targets","Chromatin modifying enz
ymes","Kinases (EC 2.7.x.x)","3.1.1.- Carboxylic Ester Hydrolases","ATP-binding cassette transporter family",Adrenoceptors,"5A. Fushi tarazu F1-like receptors","SLC2 family of hexose and sugar alcohol
 transporters","Viral protein targets","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor",Atypical,"ABCB sub
family","Class I transporters","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Disease,"Gene expression (Transcription)","Cell Cycle","DNA Repair","Developmental Biology","Immune System",Metabolism,"Cellular responses to external s
timuli","Neuronal System","Signaling by GPCR","Post-translational protein modification","Disorders of transmembrane transporters","Infectious disease","RNA Polymerase II Transcription",Mitotic,"DNA Do
uble-Strand Break Repair","Nervous system development","Innate Immune System","Abacavir transport and metabolism","Cellular responses to stress","Transmission across Chemical Synapses","GPCR ligand bi
nding",SUMOylation,"SLC transporter disorders","SARS-CoV Infections","Generic Transcription Pathway","M Phase","Homology Directed Repair","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","Toll-like Receptor Cascades","Leishmania infection","Abacavir transmembrane transport","Cellular response to heat stress","Neurotransmitter receptors and pos
tsynaptic signal transmission","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","SARS-CoV-1 Infection
","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Toll Like Receptor 5 (TLR5) Ca
scade","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","HSF1-dependent transactivation","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsynap
tic events","Amine ligand-binding receptors","SUMOylation of intracellular receptors","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration","Mitotic An
aphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","Regulation of TP53 Activity","Attenuation phase","Regulation of MECP2 expression and activity","Post NMDA receptor activation events",Adrenoceptors,"Replication of the SARS-CoV-1 genome","
Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degr
adation","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events med
iated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RPS2}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{SR-05000001613,SR05000001613,SPECTRUM1500272,HMS1920K12,CCG-39913,CCG39913,SR-05000001613-2,SR050000016132,T0982,1500272,"(+)-Emetine dihydrochloride hydrate",EMETINE}

> <pdid>
PD010245

> <targets>
{}

> <classes>
{"DNA and protein synthesis","inhibits RNA"}

> <pubchem_cids>
{5702047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18350

> <plate>
PLATE 006

> <well>
K14

> <supplier_cmpd_name>
Vorinostat

> <ctcr_id>
1952

> <supplier_cmpd_id>
T1583

> <smiles>
ONC(=O)CCCCCCC(=O)Nc1ccccc1

> <pd_targets>
{GLI1,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,BRD4,HDA106,NCOR2,NCOR1,HDAH,LTA4H,KDM4E,NR0B1,NR1I2,HD1B,RCOR3,CYP3A4,CFTR,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Ion channel","Unclassified protein",Eraser,Reader,Hydrolase,Protease,"Nuclear receptor","Cytochrome P450","Other ion channel","Histone deacetylas
e",Bromodomain,"Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Chloride channel","HDAC class I","HDAC 
class IV","HDAC class IIb","HDAC class IIa","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I","Cytoc
hrome P450 family 3A","Cystic fibrosis transmembrane conductance regulator","Metallo protease M1 family","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 g
roup I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Other ion channels","Anti-infective 
targets","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","0B. DAX-like receptors","1I. Vitamin D recept
or-like receptors","CYP3 family","Chloride channels","Antimalarial targets","Bromodomain kinase (BRDK) family","M1: Aminopeptidase N",CFTR,"Histone deacetylases (HDACs) (<i>Plasmodium</i> spp.)"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,Metabolism,"Metabolism of proteins",Autophagy,"Signaling by Hedgehog","RNA Polymerase II Transcription",Mitotic,"Disorders
 of Developmental Biology","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational protein modification",Macr
oautophagy,"Hedgehog 'off' state","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized
 proresolving mediators (SPMs)",SUMOylation,"Selective autophagy","Degradation of GLI1 by the proteasome","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Pervasive developmental
 disorders","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcri
ption pathway","SUMO E3 ligases SUMOylate target proteins",Aggrephagy,"Regulation of TP53 Activity","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD
+PEST Domain Mutants","RUNX2 regulates bone development","Biosynthesis of aspirin-triggered D-series resolvins","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of TP53 
Activity through Acetylation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differen
tiation","RUNX2 regulates chondrocyte maturation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC5,HDAC6,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Vorinostat,149647-78-9,149647789,SAHA,"suberoylanilide hydroxamic acid",Zolinza,N-hydroxy-N'-phenyloctanediamide,NhydroxyN'phenyloctanediamide,"Suberanilohydroxamic acid",N1-hydroxy-N8-phenyloctanedi
amide,N1hydroxyN8phenyloctanediamide,MK-0683,MK0683,"Vorinostat (SAHA, MK0683)","Octanediamide, N-hydroxy-N'-phenyl-","Octanediamide, NhydroxyN'phenyl",N,T1583,701852,10009929,S1047,Prestw-1362,"NSC 7
01852",vorinostat,VORINOSTAT,"SAHA, Zolinza, Vorinostat"}

> <pdid>
PD001323

> <targets>
{HDAC Inhibitors,Autophagy,HDAC,Apoptosis,Filovirus,Mitophagy}

> <classes>
{Epigenetics,HDAC inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 S   0  0
   -5.5083    5.5410    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.2496    3.1278    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18351

> <plate>
PLATE 006

> <well>
K15

> <supplier_cmpd_name>
Sulfathiazole

> <ctcr_id>
4549

> <supplier_cmpd_id>
T0747

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2

> <pd_targets>
{KDM4E,ALDH1A1,LASR,RECD,FOLP,LMNA,EDNRA,PRMT6}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor",Eraser,Oxidoreductase,Transferase,"Family A G protein-coupled receptor",Writer,"Lysine demethylase","P
eptide receptor (family A GPCR)","Protein methyltransferase","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Protein arginine methyltransferase","Endothelin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","L-Arginine turnover","1.14.11.- Histone demethylases","Endothelin receptors","2.1.1.- Protein arginine N-methyltransfera
ses"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Biological oxidations",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Phase I - Functionalization of c
ompounds","M Phase","GPCR ligand binding","Generic Transcription Pathway","Ethanol oxidation","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUN
X1","Mitotic Anaphase","Peptide ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Nuclear Envelope (NE) Reassembly","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthase inhibitor"}

> <synonyms>
{sulfathiazole,72-14-0,72140,Sulphathiazole,Sulfathiazol,2-Sulfanilamidothiazole,2Sulfanilamidothiazole,Sulfanilamidothiazole,Thiazamide,Norsulfasol,Norsulfazole,2-Sulfonamidothiazole,2Sulfonamidothia
zole,4-Amino-N-(thiazol-2-yl)benzenesulfonamide,4AminoN(thiazol2yl)benzenesulfonamide,2-(Sulfanilylamino)thiazole,2(Sulfanilylamino)thiazole,Neostrepsan,Sulf,T0747,1500553,Prestw-16,Sulfathiazole,SULF
ATHIAZOLE}

> <pdid>
PD001743

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5340}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    7.6894   -2.2554    0.0000 Na  0  3
    2.5909   -6.0056    0.0000 O   0  5
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18352

> <plate>
PLATE 006

> <well>
K16

> <supplier_cmpd_name>
Sodium Phenylbutyrate

> <ctcr_id>
3284

> <supplier_cmpd_id>
T1535

> <smiles>
[Na+].[O-]C(=O)CCCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHENYLBUTYRAT,"Sodium 4-phenylbutyrate","Sodium 4phenylbutyrate","SODIUM PHENYLBUTYRATE",1716-12-7,1716127,"sodium 4-phenylbutanoate","sodium 4phenylbutanoate",Buphenyl,TriButyrate,Ammonaps,"Benzeneb
utanoic acid, sodium salt",sodium;4-phenylbutanoate,sodium;4phenylbutanoate,4PBA,"4-Phenylbutyric Acid Sodium Salt","4Phenylbutyric Acid Sodium Salt","4-phenylbutyric aci","4phenylbutyric aci",T1535,S
4125,1300040,"Sodium Phenylbutyrate",4-Phenylbutyrate}

> <pdid>

> <targets>
{HDAC}

> <classes>
{antihyperammonemic,"DNA Damage"}

> <pubchem_cids>
{5258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.7471   -4.0806    0.0000 C   0  0
    6.2556   -4.2405    0.0000 C   0  0
    5.5083   -5.5411    0.0000 O   0  0
    4.0404   -5.2322    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2496   -3.1278    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  1  0
 17  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18353

> <plate>
PLATE 006

> <well>
K17

> <supplier_cmpd_name>
Sulfamethoxazole

> <ctcr_id>
2756

> <supplier_cmpd_id>
T0885

> <smiles>
Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1

> <pd_targets>
{RECD,EDNRA,POL,FOLP,ALDH1A1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Oxidoreductase,"Family A G protein-coupled receptor",Protease,Transferase,"Peptide receptor (family A GPCR)","Aspartic protease","Short peptide re
ceptor (family A GPCR)","Aspartic protease AA clan","Endothelin receptor","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Endothelin receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Neuronal System","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","GPCR ligand binding","Phase I - Functionalization of compounds"
,"Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Peptide ligand-bin
ding receptors","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"PABA antagonist"}

> <synonyms>
{Sulpha-methoxizole,Sulphamethoxizole,Bactrim,Sulfamethalazole,sulfamethoxazole,723-46-6,723466,Sulphamethoxazole,Gantanol,Sulfisomezole,Sulfamethoxazol,Metoxal,4-Amino-N-(5-methyl-3-isoxazolyl)benzen
esulfonamide,4AminoN(5methyl3isoxazolyl)benzenesulfonamide,Sulfamethylisoxazole,Simsinomin,Radonil,Sinomin,Sul,T0885,SAM002554930,1500550,Prestw-177,Sulfamethoxazole,CPD000058223,SULFAMETHOXAZOLE}

> <pdid>
PD001746

> <targets>
{}

> <classes>
{antipneumocystis,antibacterial}

> <pubchem_cids>
{5329}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 C   0  0
    7.7930    3.0141    0.0000 O   0  0
    6.4870    5.2606    0.0000 N   0  0
    7.7840    6.0157    0.0000 N   0  0
    7.7795    7.5165    0.0000 C   0  0
    9.0765    8.2717    0.0000 C   0  0
    9.0719    9.7725    0.0000 C   0  0
   10.3682   10.5272    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18354

> <plate>
PLATE 006

> <well>
K18

> <supplier_cmpd_name>
SR-4370

> <ctcr_id>
12337

> <supplier_cmpd_id>
T4389

> <smiles>
Fc1c(cccc1F)c2ccc(cc2)C(=O)NNCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R437,SR-4370,SR4370,1816294-67-3,1816294673,"N'-butyl-2',3'-difluoro-(1,1'-biphenyl)-4-carbohydrazide","N'butyl2',3'difluoro(1,1'biphenyl)4carbohydrazide",SCHEMBL17141703,BCP29031,EX-A1827,EXA1827,s2
132,"SR 4370","SR 4370; SR4370",BS-16146,BS16146,SR-?4370,SR?4370,HY-111400,HY111400,CS-0040447,CS0040447,A16899,C(CCC)NNC(=O)C1=CC=C(C=C1)C1=C(C(=CC=C1)F)F,T4389}

> <pdid>
PD078567

> <targets>
{HDAC1,HDAC2,HDAC3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{118418385}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18355

> <plate>
PLATE 006

> <well>
K19

> <supplier_cmpd_name>
Omeprazole

> <ctcr_id>
1111

> <supplier_cmpd_id>
T0757

> <smiles>
COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C

> <pd_targets>
{FASN,CYP2C9,HPGD,DDAH1,CYP3A4,KDM4E,ALDH1A1,FFP,ALD,RORC,CYP1A2,ATP4A,ATP4B,HSD17B10,HTT,MCL1,ABCB1,CYP2C19,MAPT,PKM,ABCB11,GSTO1,ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,KMT2A,MEN1,ENG
ASE,BRS3,CLCN2,AHR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein","Membrane receptor","Ion channel",Transferase,"Cytochrome P450",Hydrolase,Eraser,Oxid
oreductase,"Nuclear receptor","Primary active transporter",Reader,"Family A G protein-coupled receptor","Other ion channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase","
Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","P-type ATPase","ATP-binding cassette",Bromodomain,"Peptide receptor (family A GPCR)","Chloride channel","Cytochrome P450 family 2C","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Hydrogen potassium ATPase","ABCB subfamily","Sodium potassium ATPase",
"Short peptide receptor (family A GPCR)","ClC chloride channel","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P4
50 2C19","GRP-related receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","2.3.1.-  Acyltransferases","Cytochrome P450","Eicosanoid turnover","L-Arginine turnover","Chromatin modifying enzymes","Nuclear 
hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family","ATP-binding cassette transporter family","2.7.1.40 Pyruvate kinases","2.5.1.18 Glutathione transferases","G protein-coupled receptors","P
-type ATPases","Other ion channels","Aryl hydrocarbon receptor","CYP2 family: drug metabolising subset","Prostaglandin synthases","Dimethylarginine dimethylaminohydrolases","CYP3 family","1.14.11.- Hi
stone demethylases","1F. Retinoic acid-related orphans","CYP1 family","ABCB subfamily","Orphan and other 7TM receptors","P2C P-type ATPases","Chloride channels","Class A Orphans",H<sup>+</sup>/K<sup>+
</sup>-ATPases,"ClC family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Neuronal System","Metabolism of proteins","Signal Transduction","Transport of small molecules","Metabolism of lipids","Biological oxidati
ons","Metabolism of nitric oxide: NOS3 activation and regulation","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Cytokine Signaling in Immune system","Abacavir transpor
t and metabolism","Transmission across Chemical Synapses","Metabolism of carbohydrates","Post-translational protein modification","Signaling by GPCR","Ion channel transport","Metabolism of steroids","
Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","eNOS activation","Generic Transcription Pathway","Branched-chain amino acid catabolism","Signalin
g by Interleukins","Abacavir transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Asparagine N-linked glycosylation","GPCR ligand binding","
Ion transport by P-type ATPases","Stimuli-sensing channels","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",
"Ethanol oxidation","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Interleukin-4 and Interleukin-13 signaling","Activation of NMDA receptors and postsynaptic events",Glyc
olysis,"Bile acid and bile salt metabolism","Interleukin-12 family signaling","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Class A/1 (Rhodopsin-like receptors)","Activation of gene e
xpression by SREBF (SREBP)",Xenobiotics,"Biosynthesis of D-series resolvins","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activit
y","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Interleukin-12 signaling","Peptide ligand-binding receptors","Endogenous sterols","CYP2E1 reactions","Biosynthesis o
f maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"
,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{ATP4A,CLCN2}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{SR-01000003003,SR01000003003,Omperazole,omeprazole,73590-58-6,73590586,Prilosec,Losec,Antra,Esomeprazole,Omeprazon,Audazol,Omapren,Omepral,Parizac,Zegerid,Mopral,Miol,Belmazol,Ceprandal,Dizprazol,Dud
encer,Emeproton,Epirazole,Gastrimut,Gastroloc,Gibancer,Indurgan,Inhi,SAM001246900,1505693,Prestw-493,CPD000058847,OMEPRAZOLE,Omeprazole}

> <pdid>
PD000331

> <targets>
{}

> <classes>
{"gastric acid depressant"}

> <pubchem_cids>
{4594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5954    3.5619    0.0000 C   0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -4.1272    5.4909    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 13 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18356

> <plate>
PLATE 006

> <well>
K20

> <supplier_cmpd_name>
ITSA1

> <ctcr_id>
11605

> <supplier_cmpd_id>
T3358

> <smiles>
c1ccc2c(c1)nnn2C(=O)c1c(cc(cc1)Cl)Cl

> <pd_targets>
{GLA,THRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2
"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of lipids","Post-translational protein modification","Sphingolipid metabolism",SUMOylation,"Glycosphingolipid metabolism","SUMO E3 ligases SUMOylate ta
rget proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ITSA-1,ITSA1,200626-61-5,200626615,"ITSA-1 (ITSA1)","ITSA1 (ITSA1)","N-(1H-Benzotriazol-1-yl)-2,4-dichlorobenzamide","N(1HBenzotriazol1yl)2,4dichlorobenzamide","benzotriazol-1-yl-(2,4-dichlorophenyl)
methanone","benzotriazol1yl(2,4dichlorophenyl)methanone","(1H-Benzo(d)(1,2,3)triazol-1-yl)(2,4-dichlorophenyl)methanone","(1HBenzo(d)(1,2,3)triazol1yl)(2,4dichlorophenyl)methanone",1-(2,1(2,4-dichloro
benzoyl)-1H-1,4dichlorobenzoyl)1H1,2,3-benzotriaz,3benzotriaz,T3358}

> <pdid>
PD015756

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{771910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0  1  0  0  0
    0.0000   -1.9598    0.0000 C   0  0  2  0  0  0
    1.3858   -1.3858    0.0000 C   0  0
    1.3247   -2.6636    0.0000 O   0  0
   -1.3246   -2.6637    0.0000 C   0  0
   -2.4465   -2.4465    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
    1.2985    4.4663    0.0000 O   0  0
    0.9707    5.9300    0.0000 C   0  0
   -0.7962    5.8499    0.0000 O   0  0
    0.5904    6.4220    0.0000 C   0  0
   -3.5736    4.6995    0.0000 O   0  0
   -4.9586    4.1235    0.0000 C   0  0
    2.3011    2.5768    0.0000 C   0  0
    3.7883    2.3810    0.0000 C   0  0
    4.3623    0.9952    0.0000 C   0  0
    3.4492   -0.1949    0.0000 C   0  0
    5.8499    0.7962    0.0000 O   0  0
    6.4220   -0.5904    0.0000 C   0  0
    4.7044    3.5698    0.0000 O   0  0
    6.1913    3.3719    0.0000 C   0  0
    1.7307    3.9650    0.0000 O   0  0
    2.6464    5.1530    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  6
  7 10  1  0
  6 11  1  1
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18357

> <plate>
PLATE 006

> <well>
K21

> <supplier_cmpd_name>
Schisandrin

> <ctcr_id>
11422

> <supplier_cmpd_id>
T2950

> <smiles>
c12c(c3c(C[C@@H]([C@](C1)(O)C)C)cc(c(c3OC)OC)OC)c(c(c(c2)OC)OC)OC

> <pd_targets>
{ABCC1}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Leukotrienes (LT) and Eoxins (EX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Schisandrin,Schizandrin,7432-28-2,7432282,"Schisandrol A","(9S,10S)-Schizandrin","(9S,10S)Schizandrin",UNII-G01BQC0879,UNIIG01BQC0879,G01BQC0879,hexamethoxy(dimethyl)(?)ol,Gomisins,Wuweizins,Omija,"M
agnolia Vine",MFCD00905761,Wu-wei-zi,Wuweizi,"Gomisins (Japanese)","Wuweizins (Chinese)",Schisan,T2950}

> <pdid>
PD011946

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{3001664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
   -1.2978  -12.7528    0.0000 O   0  0
    1.3007  -12.7491    0.0000 O   0  0
    1.3038  -14.2500    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6098  -16.4986    0.0000 C   0  0
    3.9114  -17.2441    0.0000 C   0  0
    5.2079  -16.4896    0.0000 C   0  0
    5.2027  -14.9896    0.0000 N   0  0
    3.9011  -14.2441    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 27  1  0
 27 28  2  0
 28 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18358

> <plate>
PLATE 006

> <well>
K22

> <supplier_cmpd_name>
Entinostat

> <ctcr_id>
4609

> <supplier_cmpd_id>
T6233

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2

> <pd_targets>
{CYP3A4,HDAC3,HDAC1,HDAC6,HDAC2,HDAC4,HDAC10,HDAC11,HDAC5,HDAC7,HDAC8,HDAC9,NCOR2,F3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Cytochrome P450 family 3","Histone deacetylase","Cytochrome P450 family 3A","HDAC class I","HDAC class IIb","HDAC class IIa
","HDAC class IV","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Metabolism of lipids","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases
 of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Biosynthesis of specialized proresolving mediators (SPMs)","Disorders of Nervous Sys
tem Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Signaling by NTRKs","Biosynthesis of DHA-derived SPMs","Pervasive developmental disorders","Transcriptional 
regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Signaling by NTRK1 (TRKA)","Biosynthesis of maresins"
,"Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Nuclear Eve
nts (kinase and transcription factor activation)","Biosynthesis of maresin-like SPMs","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulat
es osteoblast differentiation","Regulation of TP53 Activity through Acetylation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","NGF-stimulated transcription"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{S27,Entinostat,209783-80-2,209783802,ms-275,ms275,SNDX-275,SNDX275,"MS 275",MS-27-275,MS27275,"SNDX 275","Entinostat (MS-275)","Entinostat (MS275)",MS275,"MS 27-275","MS 27275","pyridin-3-ylmethyl 4-
((2-aminophenyl)carbamoyl)benzylcarbamate","pyridin3ylmethyl 4((2aminophenyl)carbamoyl)benzylcarbamate","pyridin-3-ylmethyl N-((4-((2-aminophenyl)carbamoyl)phenyl)methyl)carbamat","pyridin3ylmethyl N(
(4((2aminophenyl)carbamoyl)phenyl)methyl)carbamat",T6233,S1053,"Entinostat (MS-275, SNDX-275)",MS-275}

> <pdid>
PD003328

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{4261}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -6.4667   -5.2605    0.0000 N   0  0
   -7.7607   -6.0192    0.0000 C   0  0
   -7.7507   -7.5192    0.0000 C   0  0
   -6.4467   -8.2605    0.0000 O   0  0
   -5.1527   -7.5019    0.0000 C   0  0
   -5.1627   -6.0019    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 14 28  2  0
 28 10  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18359

> <plate>
PLATE 006

> <well>
L3

> <supplier_cmpd_name>
XL019

> <ctcr_id>
2143

> <supplier_cmpd_id>
T3072

> <smiles>
O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)C5CCCN5

> <pd_targets>
{JAK3,JAK2,JAK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Interferon Signaling","Interleukin-2 family signaling","
G1 Phase","Antiviral mechanism by IFN-stimulated genes","Interleukin-15 signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{XL-019,XL019,945750-13-0,945750130,SCHEMBL4379072,CHEMBL3545328,HMS3652B18,HMS3673G21,BCP07987,BCP29586,NSC772887,"XL019;XL 019",AKOS026750648,ACN-029574,ACN029574,NSC-772887,NCGC00389508-02,NCGC0038
950802,AK313372,DA-40240,DA40240,AB0213799,FT-0773898,FT0773898,T3072,S7036}

> <pdid>
PD010645

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{57990770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18360

> <plate>
PLATE 006

> <well>
L4

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
T1238

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{MAOA,MAOB,ESR1,ESR2,KDM4E,SMN1,FABZ,ALDH1A1,HPGD,TP53,CA4,MAPT,NPC1,CYP3A4,NA,HSD17B10,PMP22,THPO,CYP1A2,CA12,CA7,CYP2C19,BLM,CYP2D6,CYP2C9,PYK,ALDH2,LMNA,NFKB1,PKM,RAB9A,AKR1B10,CYP19A1,UGT1A1,CACNA
1C,TRPC5,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Unclassified protein","Other nuclear protein","Ion channel",Oxidoreductase,"Nuclear receptor",Eraser,Reader
,Lyase,"Cytochrome P450",Hydrolase,Transferase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 
3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 19","Voltage-gated calcium channel","Transient receptor potential channel","Nuclear hormone receptor subfamily 3 group 
A","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 19A","Nuclear horm
one receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrom
e P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear
 hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Carbonic anhydrases","SLC superfamily of solute carriers","Cytochrome P4
50","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Voltage-gated ion channels","Steroid hormone receptors","1.14.11.- Histone demethylases","Prostaglandin 
synthases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated calcium channels","
Transient Receptor Potential channels","3B. Estrogen-related receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Transport of small molecules","Neuronal System","Developmental Biology",Hemostasis,"DNA Repair","I
mmune System",Disease,"RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpo
ints","O2/CO2 exchange in erythrocytes","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of amino acids and derivatives","Nervous system dev
elopment","Platelet activation","signaling and aggregation","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Metabolism of carbo
hydrates","Infectious disease","Signaling by Rho GTPases","Metabolism of vitamins and cofactors","Diseases of metabolism","Generic Transcription Pathway","PIP3 activates AKT signaling","snRNP Assembly
","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Neurotr
ansmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platel
et Aggregation (Plug Formation)","Homology Directed Repair","Neurotransmitter clearance","M Phase","Signaling by Interleukins","Glucose metabolism","Influenza Infection","Rho GTPase cycle","Metabolism
 of fat-soluble vitamins","Metabolic disorders of biological oxidation enzymes","Axon guidance","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","LDL clearance","Cytochrome P450 - arranged by substrate type","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling",Glycolysis,"Vi
rus Assembly and Release","RHOBTB GTPase Cycle","Retinoid metabolism and transport","Defective UGT1A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Netrin-1 signaling","Nuclear R
eceptor transcription pathway","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-seri
es resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Metabolism of serotonin
","Mitotic Anaphase","Interleukin-1 signaling","Assembly of Viral Components at the Budding Site","RHOBTB3 ATPase cycle","Endogenous sterols","NCAM1 interactions","Role of second messengers in netrin-
1 signaling","Regulation of RUNX2 expression and activity","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA 
tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ini
tiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESRRA,ESRRB,ESRRG,TRPC5}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{daidzein,486-66-8,486668,"4',7-Dihydroxyisoflavone","4',7Dihydroxyisoflavone",Daidzeol,"7,4'-Dihydroxyisoflavone","7,4'Dihydroxyisoflavone",7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one,7hydroxy3(4h
ydroxyphenyl)4Hchromen4one,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,7hydroxy3(4hydroxyphenyl)chromen4one,7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7Hydroxy3(4hydroxyphenyl)4H1benzopyran4on
e,4H-1-Benzopyran-4-one,4H1Benzopyran4one,T1238,ST-110,200789,Daidzein,DAIDZEIN}

> <pdid>
PD002203

> <targets>
{"Negative control for Genistein."}

> <classes>
{phytoestrogen}

> <pubchem_cids>
{5281708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -0.8017  -12.2287    0.0000 C   0  0
   -0.5257  -10.7544    0.0000 N   0  0
   -1.6648   -9.7785    0.0000 C   0  0
    0.8897  -10.2551    0.0000 C   0  0
    2.0288  -11.2310    0.0000 O   0  0
    1.1659   -8.7799    0.0000 C   0  0
    2.5812   -8.2806    0.0000 C   0  0
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8242   -5.7201    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
    0.0261   -7.8035    0.0000 C   0  0
   -0.7333   -7.1528    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 19 28  1  0
 28 29  2  3
 29 30  1  0
 30 18  1  0
  6 31  1  0
 31 32  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18361

> <plate>
PLATE 006

> <well>
L5

> <supplier_cmpd_name>
FM381

> <ctcr_id>
12338

> <supplier_cmpd_id>
T5091

> <smiles>
CN(C)C(=O)/C(=C/C1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)/C#N

> <pd_targets>
{JAK2,JAK3,JAK1,TYK2,PIK3C2G,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase Tec family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Lipid modifying kinases","TK: Tyrosine kinase","Phosphatidylinositol-4-phosphate 3-kinase family","Non-receptor tyro
sine kinases (nRTKs)","Janus kinase (JakA) family","Tec family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Metabolism,Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Interferon Signaling",
"Phospholipid metabolism","G1 Phase","Interleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","Interferon alpha/beta signaling","PI Metabolism","Cyclin D associated events in G1"
,"Interleukin-15 signaling","ISG15 antiviral mechanism","Regulation of IFNA signaling","Synthesis of PIPs at the Golgi membrane",Disease,"Infectious disease","Leishmania infection","Parasite infection
","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FM-381,FM381,2226521-65-7,2226521657,CHEMBL4564280,SCHEMBL22511805,TQR1213,BDBM202553,BCP29350,EX-A1533,EXA1533,s8541,"FM 381; FM381",CCG-268983,CCG268983,BS-16099,BS16099,"FM-381, >=98 (HPLC)","FM38
1, >=98 (HPLC)",HY-102046,HY102046,CS-0022839,CS0022839,A16805,79T,T5091}

> <pdid>
PD056877

> <targets>
{JAK3}

> <classes>
{"JAK/STAT signaling"}

> <pubchem_cids>
{122197584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -7.7988   -1.4820    0.0000 Cl  0  0
   -6.4920    0.7635    0.0000 N   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -5.1821    3.0099    0.0000 S   0  0
   -3.8787    3.7539    0.0000 C   0  0
   -3.8704    5.2547    0.0000 C   0  0
   -5.1655    6.0115    0.0000 O   0  0
   -2.5677    5.9984    0.0000 O   0  0
   -3.8939    0.7546    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  2  0
 19  8  1  0
  6 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18362

> <plate>
PLATE 006

> <well>
L6

> <supplier_cmpd_name>
Pirinixic Acid

> <ctcr_id>
5004

> <supplier_cmpd_id>
T2269

> <smiles>
Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C

> <pd_targets>
{HPGD,AKR1B1,PPARG,SMN1,CYP3A4,RXRA,PPARA,KDM4E,ALDH1A1,PPARD,ALD,ABCB11,KMT2A,MEN1,RXRB,RXRG,CYP2D6,ALOX15,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Nuclear receptor",Reader,"Cytochrome P450",Eraser,"Primary active transporter","Nuclear hormone receptor subfamily 1",
"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 2","Lysine demethylase","ATP-binding cassette",Bromodomain,"Cytochrome P450 family 2","Nuclear h
ormone receptor subfamily 1 group C","Tudor domain","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 2 group B","Jumonji domain-containing","ABCB subfamily","Cytochrome P450 family 2D",
"ABCC subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","P
rostaglandin synthases","1C. Peroxisome proliferator-activated receptors","CYP3 family","2B. Retinoid X receptors","1.14.11.- Histone demethylases","ABCB subfamily","CYP2 family: drug metabolising sub
set",Lipoxygenases,"ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of RNA",Hemostasis,"Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Biological oxidations","The citric
 acid (TCA) cycle and respiratory electron transport","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Tr
anscription Pathway","snRNP Assembly","Phase I - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-d
erived SPMs","Metabolism of steroid hormones","Transcriptional Regulation by MECP2","Bile acid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol oxidation","
Pyruvate metabolism","Nuclear Receptor transcription pathway","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Platelet degranulation","Biosynthesis of D-series resol
vins","Pregnenolone biosynthesis","MECP2 regulates transcription factors","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Regulati
on of pyruvate dehydrogenase (PDH) complex",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis 
of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"Pirinixic acid",50892-23-4,50892234,WY-14643,WY14643,"(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid","(4Chloro6(2,3xylidino)2pyrimidinylthio)acetic acid","WY-14,643","WY14,643","Wy 14643"
,"WY-14643 (Pirinixic Acid)","WY14643 (Pirinixic Acid)","Wyeth 14,643",UNII-86C4MRT55A,UNII86C4MRT55A,NSC310038,NSC-310038,((4-Chloro-6-((2,((4Chloro6((2,3-dimethylphe,3dimethylphe,T2269,S8029,1505106
,"Pirinixic Acid","PIRINIXIC ACID"}

> <pdid>
PD000627

> <targets>
{}

> <classes>
{"agonist of peroxisome proliferator activator receptors"}

> <pubchem_cids>
{5694}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 N   0  0
   -3.3371   -5.2929    0.0000 N   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -0.9512   -6.4982    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 F   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 11  2  0
  9 17  2  0
 17  4  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18363

> <plate>
PLATE 006

> <well>
L7

> <supplier_cmpd_name>
AZD1480

> <ctcr_id>
6078

> <supplier_cmpd_id>
T3069

> <smiles>
CC(Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{SCHEMBL220400,CHEMBL2141865,CHEBI:91406,HMS3295G23,HMS3655D06,AKOS026750646,NCGC00389402-02,NCGC0038940202,AK313718,FT-0770690,FT0770690,BRD-A29009894-001-01-2,BRDA29009894001012,Q27163263,S2162,AZD1
480}

> <pdid>

> <targets>
{JAK}

> <classes>
{}

> <pubchem_cids>
{46861588}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -5.2142    4.4679    0.0000 C   0  0
   -2.9179    4.8603    0.0000 C   0  0
   -3.4311    6.2698    0.0000 O   0  0
   -1.4406    4.6005    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20  6  1  0
 20 21  1  6
 21 22  1  0
 22  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18364

> <plate>
PLATE 006

> <well>
L8

> <supplier_cmpd_name>
Abietic Acid

> <ctcr_id>
6551

> <supplier_cmpd_id>
T3090

> <smiles>
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1

> <pd_targets>
{LMNA,PDK1,PDK2,PDK3,PDK4,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","Atypical protein kinase group","SLC21/SLCO family of organic ani
on transporting polypeptides","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","M Phase","Metabolism of steroids","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile a
cids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABIETIC ACID",514-10-3,514103,"Sylvic acid",Abietate,"l-Abietic acid","lAbietic acid","Rosin Acid","7,13-Abietadien-18-oic acid","7,13Abietadien18oic acid","Kyselina abietova",MFCD03423567,"13-Isopr
opylpodocarpa-7,13-dien-15-oic acid","13Isopropylpodocarpa7,13dien15oic acid",UNII-V3DHX33184,UNIIV3DHX33184,"NSC 25149","Abieta-7,13-dien-18-oic acid","Abieta7,13dien18oic acid",C,T3090,NSC25149,"Abi
etic Acid"}

> <pdid>
PD001351

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.5637   -7.0185    0.0000 C   0  0
    1.8096   -5.7219    0.0000 C   0  0
    0.3096   -5.7271    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8036   -3.1167    0.0000 O   0  0
    4.8090   -5.7153    0.0000 N   0  0
    4.1880   -7.0667    0.0000 C   0  0
    5.3027   -8.0704    0.0000 C   0  0  2  0  0  0
    5.1460   -9.5621    0.0000 O   0  0
    6.6017   -7.3203    0.0000 C   0  0
    6.2898   -5.8531    0.0000 C   0  0  1  0  0  0
    7.2814   -4.7300    0.0000 C   0  0
    8.7515   -5.0279    0.0000 O   0  0
    6.8045   -3.3069    0.0000 N   0  0
    7.7978   -2.1818    0.0000 C   0  0
    7.3209   -0.7588    0.0000 C   0  0
    8.3120    0.3672    0.0000 C   0  0
    7.8325    1.7885    0.0000 C   0  0
    6.3618    2.0839    0.0000 C   0  0
    5.3707    0.9580    0.0000 C   0  0
    5.8502   -0.4633    0.0000 C   0  0
    5.8821    3.5059    0.0000 C   0  0
    4.4567    3.9305    0.0000 S   0  0
    4.4375    5.4303    0.0000 C   0  0
    5.8580    5.9121    0.0000 N   0  0
    6.7552    4.7100    0.0000 C   0  0
    8.2551    4.7203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  6
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18365

> <plate>
PLATE 006

> <well>
L9

> <supplier_cmpd_name>
VL285

> <ctcr_id>
12339

> <supplier_cmpd_id>
T5334

> <smiles>
CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{PROTAC}

> <synonyms>
{VL285,1448188-57-5,1448188575,SCHEMBL15126222,"US10730870, Example 6",BDBM454843,BCP30479,EX-A2978,EXA2978,VL-285,ZB1525,"US10730870, Example 110","VL-285; VL 285","VL285; VL 285",HY-111663,HY111663,
CS-0089450,CS0089450,T5334}

> <pdid>
PD117634

> <targets>
{VHL}

> <classes>
{PROTAC}

> <pubchem_cids>
{71667162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -1.9711    3.5001    0.0000 Cl  0  0
   -4.5497    3.5378    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18366

> <plate>
PLATE 006

> <well>
L10

> <supplier_cmpd_name>
Ciprofibrate

> <ctcr_id>
5959

> <supplier_cmpd_id>
T1264

> <smiles>
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O

> <pd_targets>
{AMPC,BLM,LMNA,PPARA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subf
amily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Homology Directed Repair","M Phase","Metabolism of steroids","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Ac
tivation of gene expression by SREBF (SREBP)","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW107,Ciprofibrate,52214-84-3,52214843,"2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Lipanor,Ciprofibratum,Ciprofibrato
,Modalim,"2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2Dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Win-35833,Win35833,"WIN 35833","Propanoic acid",2-(4-(2,2(4(2,2,T126
4,Prestw-1076}

> <pdid>
PD001436

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{2763}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 F   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 C   0  0
    7.7945   -3.0041    0.0000 N   0  0
    9.0950   -3.7516    0.0000 C   0  0
   10.3927   -2.9992    0.0000 C   0  0
   10.3899   -1.4992    0.0000 O   0  0
    9.0894   -0.7517    0.0000 C   0  0
    7.7918   -1.5041    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 C   0  0
   -2.0454   -7.5384    0.0000 N   0  0
   -0.5454   -7.5360    0.0000 N   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    0.3387   -8.7487    0.0000 C   0  0
   -0.1635  -10.1569    0.0000 C   0  0
    0.8088  -11.2991    0.0000 C   0  0
    2.2841  -11.0281    0.0000 N   0  0
    2.7871   -9.6150    0.0000 C   0  0
    1.8148   -8.4728    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18367

> <plate>
PLATE 006

> <well>
L11

> <supplier_cmpd_name>
NVP-BSK805 2HCl (1092499-93-8(free base))

> <ctcr_id>
8280

> <supplier_cmpd_id>
T6294

> <smiles>
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family","Abl family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Cytokine Signaling in Immune system",Mitotic,"Infectious disease","Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Leis
hmania infection","Interleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Parasite infection","Interleukin-15 signaling","ISG15 ant
iviral mechanism","Cyclin D associated events in G1","Regulation of IFNA signaling","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{VPBSK80,NVP-BSK805,NVPBSK805,1092499-93-8,1092499938,CHEMBL1092926,"BSK 805",DQX,"NVP-BSK 805 HCl","NVPBSK 805 HCl",C27H30Cl2F2N6O,"NVP-BSK 805","NVPBSK 805",SCHEMBL2800994,EX-A286,EXA286,BCP29570,BD
BM50315231,MFCD22419018,ZINC49070412,CS-1629,CS1629,NCGC00263202-01,NCGC0026320201,NCGC00263202-08,NCGC0026320208,AC-28460,AC28460,AK473881,HY-14722,HY14722,X7514,Q,T5049,T6294,HY-14722,"NVP-BSK805 2H
Cl (1092499-93-8(free base))",NVP-BSK805,"NVP BSK 805"}

> <pdid>
PD003577

> <targets>
{JAK}

> <classes>
{}

> <pubchem_cids>
{46398810}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18368

> <plate>
PLATE 006

> <well>
L12

> <supplier_cmpd_name>
Palmidrol

> <ctcr_id>
11810

> <supplier_cmpd_id>
T6926

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCCO

> <pd_targets>
{FAAH,NFKB1,CHRM1,LEF,CYP1A2,GPR55,AMPC,GPR119,CNR1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrom
e P450 family 1","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","Acetylcholine receptor","Metallo protease M34 family","Cytoc
hrome P450 1A1","Lysophosphatidylinositol receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Endocannabinoid turnover","G protein-coupled receptors","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","Acetylcholine receptors (muscarinic)","CYP1 family","Orphan and othe
r 7TM receptors","Class A Orphans","Cannabinoid receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Biological oxi
dations","Peptide hormone metabolism","Fatty acid metabolism","Signaling by Interleukins","GPCR ligand binding","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPC
R downstream signalling","Incretin synthesis",secretion,"and inactivation","Arachidonic acid metabolism","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Uptake and function of
 anthrax toxins","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Interleukin-1 signaling","Amine ligand-
binding receptors",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CNR2,GPR119,GPR55}

> <broad_moa>
{"cannabinoid receptor agonist"}

> <synonyms>
{Palmitoylethanolamide,Palmidrol,544-31-0,544310,N-(2-Hydroxyethyl)hexadecanamide,N(2Hydroxyethyl)hexadecanamide,Impulsin,"Palmitoyl ethanolamide",N-palmitoylethanolamine,Npalmitoylethanolamine,"Palmi
tamide MEA",Hydroxyethylpalmitamide,N-(2-Hydroxyethyl)palmitamide,N(2Hydroxyethyl)palmitamide,Palmitoyl-EA,PalmitoylEA,"Palmitic acid monoethanolam",T6926}

> <pdid>
PD000181

> <targets>
{PPAR¦Á,Endogenous Metabolite,Influenza Virus}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4671}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    3.9019   -5.2406    0.0000 O   0  0
    2.6101   -7.4945    0.0000 O   0  5
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -7.7815  -12.0188    0.0000 C   0  0
   -9.0806  -12.7688    0.0000 C   0  0
  -10.3796  -12.0189    0.0000 C   0  0
  -10.3797  -10.5189    0.0000 C   0  0
   -9.0806   -9.7688    0.0000 C   0  0
   -5.1823  -10.5138    0.0000 C   0  0
   -5.1775  -12.0138    0.0000 C   0  0
   -3.8762  -12.7598    0.0000 C   0  0
   -2.5795  -12.0058    0.0000 C   0  0
   -2.5841  -10.5058    0.0000 C   0  0
   -3.8855   -9.7598    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 C   0  0
   -3.8962   -2.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 29 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 26 42  1  0
 24 43  1  0
 24 44  1  0
  9 45  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18369

> <plate>
PLATE 006

> <well>
L13

> <supplier_cmpd_name>
Lercanidipine

> <ctcr_id>
11141

> <supplier_cmpd_id>
T2519

> <smiles>
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C

> <pd_targets>
{RORC,MTOR,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNG1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Nuclear receptor",Kinase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Protein Kinase","Voltage-gated calcium channel","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"
}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","RUNX3 Regulates Immune 
Response and Cell Migration","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CACNA2D1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Lercanidipine,100427-26-7,100427267,Lercanadipine,"Lercanil (TN)","Lercanidipine (INN)",C36H41N3O6,NCGC00167492-01,NCGC0016749201,"Lercanidipine (INN:BAN)",SCHEMBL25268,CHEMBL250270,SCHEMBL6846222,DT
XSID2048327,CHEBI:135930,HMS3604G05,BCP21318,EBD39590,HY-B0612,HYB0612,ABP0,T2519}

> <pdid>
PD009976

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{65866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18370

> <plate>
PLATE 006

> <well>
L14

> <supplier_cmpd_name>
Clofibrate

> <ctcr_id>
6490

> <supplier_cmpd_id>
T1298

> <smiles>
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

> <pd_targets>
{PPARA,FABP1,CYP1A2,CYP3A4,TSHR,PMP22,CHRM1,FTL,ABCB11,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Enzyme,"Membrane receptor","Unclassified protein",Transporter,"Nuclear receptor","Fatty acid binding protein family","Cytochrome P450","Family A G
 protein-coupled receptor","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small
 molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine rec
eptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Fatty acid-binding proteins","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter fami
ly","1C. Peroxisome proliferator-activated receptors","CYP1 family","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Signal Transduction","Vesicle-mediated transport","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous system development","Signali
ng by GPCR","Membrane Trafficking","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","trans-Golgi Network Vesicle Budding","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","PPARA activates gene expression","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like 
receptors)","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory respon
se favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis o
f maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{LPL,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{clofibrate,Sklero,"Dura clofibrat",Sklero-Tablinen,SkleroTablinen,neo-Atomid,neoAtomid,Neo-Atromid,NeoAtromid,"Atromid S","Claripex CPIB",Clobren-SF,ClobrenSF,ELPI,Cinnarizin,Cloberat,Misclerone,Norm
olipol,Robigram,Skerolip,Artevil,Negalip,Normet,Recolip,Scrobin,Yoclo,Sklero-tabuls,Sklerotabuls,Regela,T1298,1503429,Prestw-1383,Clofibrate,CLOFIBRATE}

> <pdid>
PD001476

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{2796}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6581    2.9476    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18371

> <plate>
PLATE 006

> <well>
L15

> <supplier_cmpd_name>
1-Ethyl-2-benzimidazolinone

> <ctcr_id>
11882

> <supplier_cmpd_id>
T2604

> <smiles>
c1ccc2c(c1)[nH]c(=O)n2CC

> <pd_targets>
{CYP1A2,KMT2A,MEN1,KCNN4,LEF,KCNN3,KCNN2,KCNN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Ion channel","Cytochrome P450",Reader,"Voltage-gated ion channel",Protease,"Cytochrome P450 family 1",Bromodomain,"Potassium channels","Metallo protease","Cytochrome P4
50 family 1A","Calcium-activated potassium channel","Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP1 family","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Biological oxidations","Potassium Channels","Infectious disease","Phase I - Functionalization of compounds","Ca2+ activated K+ channels","Uptake and actions of b
acterial toxins","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{KCNN1,KCNN2,KCNN3,KCNN4}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{ETHYL2BENZIMIDAZOLINON,10045-45-1,10045451,1-Ethyl-2-benzimidazolinone,1Ethyl2benzimidazolinone,1-EBIO,1EBIO,1-ethyl-1H-benzo(d)imidazol-2(3H)-one,1ethyl1Hbenzo(d)imidazol2(3H)one,1-Ethylbenzimidazol
inone,1Ethylbenzimidazolinone,3-ethyl-1H-benzimidazol-2-one,3ethyl1Hbenzimidazol2one,"1-ethyl-1,3-dihydro-2h-benzimidazol-2-one","1ethyl1,3dihydro2hbenzimidazol2one",1-Ethylbenzimidazolin-2-one,1Ethyl
benzimidazolin2one,2H-Benzimidazol,2HBenzimidazol,T2604}

> <pdid>
PD016751

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{82320}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6005    1.4982    0.0000 C   0  0
   -1.3027    2.2087    0.0000 C   0  0
   -1.3052    3.7087    0.0000 C   0  0
   -2.6055    4.4565    0.0000 O   0  0
   -3.9032    3.7044    0.0000 C   0  0
   -3.9007    2.2044    0.0000 C   0  0
   -3.8991    0.7459    0.0000 C   0  0
   -5.2005    1.4935    0.0000 N   0  0
   -6.4991    0.7411    0.0000 C   0  0
   -6.4964   -0.7589    0.0000 O   0  0
   -7.8005    1.4887    0.0000 C   0  0
   -9.0995    0.7387    0.0000 C   0  0
  -10.3986    1.4885    0.0000 C   0  0
  -10.3988    2.9885    0.0000 C   0  0
  -11.6971    3.7415    0.0000 N   0  0
  -11.6951    5.2423    0.0000 C   0  0
  -10.3948    5.9902    0.0000 O   0  0
  -12.9934    5.9953    0.0000 C   0  0
  -13.1314    7.4761    0.0000 O   0  0
  -14.5987    7.7878    0.0000 C   0  0
  -15.3485    6.4887    0.0000 C   0  0
  -14.3447    5.3741    0.0000 C   0  0
   -9.0998    3.7387    0.0000 C   0  0
   -7.8007    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18372

> <plate>
PLATE 006

> <well>
L16

> <supplier_cmpd_name>
JW55

> <ctcr_id>
8262

> <supplier_cmpd_id>
T1807

> <smiles>
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3

> <pd_targets>
{TNKS,TNKS2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN stability and activity"}

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{664993537,jw55,"JW 55",JW-55,JW55,CHEMBL3753077,C25H26N2O5,"JW55 Inhibitor",QCR-64,QCR64,SCHEMBL1896657,CHEBI:95068,AOB1062,DTXSID60387940,EX-A274,EXA274,SYN5186,HMS1591J12,HMS3426G05,BCP08451,ZINC94
58454,3754AH,BDBM50136777,MFCD03863265,s6745,STK774983,AKOS001733937,C,T1807,4514,16260}

> <pdid>
PD003429

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2946601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   13.8990    3.3937    0.0000 H   0  3
   11.3990    3.3937    0.0000 H   0  3
    8.8990    3.3937    0.0000 Cl  0  5
    6.3990    3.3937    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5775    7.5047    0.0000 C   0  0
   -1.2740    8.2485    0.0000 C   0  0
    0.0228    7.4945    0.0000 C   0  0
    1.3242    8.2405    0.0000 C   0  0
    1.3288    9.7405    0.0000 C   0  0
    2.6301   10.4865    0.0000 F   0  0
    0.0321   10.4945    0.0000 C   0  0
   -1.2693    9.7485    0.0000 C   0  0
   -3.8739    8.2610    0.0000 C   0  0
   -5.1779    7.5195    0.0000 C   0  0
   -6.4720    8.2780    0.0000 C   0  0
   -6.4622    9.7779    0.0000 C   0  0
   -7.7563   10.5364    0.0000 F   0  0
   -5.1583   10.5194    0.0000 C   0  0
   -3.8642    9.7610    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36  7  1  0
 36 37  1  0
 37 38  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18373

> <plate>
PLATE 006

> <well>
L17

> <supplier_cmpd_name>
Lomerizine hydrochloride

> <ctcr_id>
5751

> <supplier_cmpd_id>
T6571

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC

> <pd_targets>
{FFP,HTT,LMNA,RCE1,CACNA1B,CACNA2D1,CACNB1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Ion channel",Transporter,Transferase,"Voltage-gated ion channel","Primary active transporter","Voltage-gated calcium channel","ATP-binding casse
tte","ABCB subfamily"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated calcium channels","ABCB subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Neuronal System",Metabolism,"RNA Polymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Abacavir transport and metabolism","Gene
ric Transcription Pathway","M Phase","Presynaptic depolarization and calcium channel opening","Abacavir transmembrane transport","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase",
"Regulation of MECP2 expression and activity","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN5A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Lomerizine hydrochloride",101477-54-7,101477547,"Lomerizine dihydrochloride","Lomerizine HCl",KB-2796,KB2796,"LOMERIZINE 2HCL",UNII-3W473D5LIY,UNII3W473D5LIY,3W473D5LIY,MFCD01703867,Terranas,DSSTox_
CID_26427,DSSToxCID26427,DSSTox-CID-26427,"DSSTox CID 26427",DSSTox_RID_81605,DSSToxRID81605,DSSTox-RID-81605,"DSSTox RID 81605",DSSTox_GSID_46427,DSSToxGSID46427,DSSTox-GSID-46427,"DSSTox GSID 46427"
,"KB 2796",CAS-101477-54-7,CAS101477547,S4084}

> <pdid>
PD013067

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{67108292,122125}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    1.5200  -13.1808    0.0000 C   0  0
    1.0992  -11.7411    0.0000 O   0  0
    2.1355  -10.6554    0.0000 C   0  0
    1.7166   -9.2151    0.0000 C   0  0
    2.7546   -8.1322    0.0000 C   0  0
    4.2060   -8.4893    0.0000 C   0  0
    4.6302   -9.9300    0.0000 C   0  0
    3.5922  -11.0129    0.0000 C   0  0
    5.3273   -7.4917    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.5445   -6.5046    0.0000 N   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.4049   -9.1746    0.0000 C   0  0
    8.8759   -9.4415    0.0000 C   0  0
    9.3812  -10.8538    0.0000 C   0  0
    8.4107  -11.9975    0.0000 N   0  0
    6.9349  -11.7289    0.0000 C   0  0
    6.4297  -10.3166    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 15  1  0
 28 29  2  0
 10 30  2  0
 30 31  1  0
 31 32  2  0
 32  9  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18374

> <plate>
PLATE 006

> <well>
L18

> <supplier_cmpd_name>
WIKI4

> <ctcr_id>
12340

> <supplier_cmpd_id>
T3062

> <smiles>
COc1ccc(cc1)n1c(SCCCn2c(=O)c3cccc4c3c(ccc4)c2=O)nnc1c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNKS2}

> <broad_moa>
{"tankyrase inhibitor","WNT pathway inhibitor"}

> <synonyms>
{WIKI4,838818-26-1,838818261,WIKI-4,C29H23N5O3S,4bfp,CBKinase1_012189,CBKinase1012189,CBKinase1-012189,"CBKinase1 012189",CBKinase1_024589,CBKinase1024589,CBKinase1-024589,"CBKinase1 024589","WIKI 4; 
WIKI-4","WIKI 4; WIKI4",CHEMBL4303453,SCHEMBL17189791,AOB4208,SYN5246,HMS3653D09,BCP15357,EX-A1452,EXA1452,2802AH,MFCD05885187,s7490,STK807778,ZINC16474687,AKOS002318597,CCG-269866,CCG269866,MCULE-7,M
CULE7,T3062}

> <pdid>
PD010296

> <targets>
{TNKS2,PARP,²-catenin}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics,Stem Cell/Wnt}

> <pubchem_cids>
{2984337}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.9135   -4.8267    0.0000 C   0  0
    1.0280   -3.6160    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 N   0  0
    4.0097   -3.2952    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18375

> <plate>
PLATE 006

> <well>
L19

> <supplier_cmpd_name>
Levetiracetam

> <ctcr_id>
3019

> <supplier_cmpd_id>
T0192

> <smiles>
CC[C@H](N1CCCC1=O)C(N)=O

> <pd_targets>
{SV2A,CACNA1B,LMNA}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Voltage-gated ion channel","Vesicular neurotransmitter transporter family","Voltage-gated calcium channel","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","Atypical SLC22B
 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Infectious disease","Transmission across Chemical Synapses","Uptake and actions of bacterial toxins","Presynaptic depolarization and calcium channel opening","Neurotoxicity
 of clostridium toxins","Toxicity of botulinum toxin type A (botA)","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of
 Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN1A,SV2A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Levetiracetam,102767-28-2,102767282,Keppra,(S)-2-(2-Oxopyrrolidin-1-yl)butanamide,(S)2(2Oxopyrrolidin1yl)butanamide,"Keppra XR","ucb L059","UCB-L 059","UCBL 059",(2S)-2-(2-oxopyrrolidin-1-yl)butanami
de,(2S)2(2oxopyrrolidin1yl)butanamide,UCB-L059,UCBL059,Levetiracetamum,Spritam,(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide,(S)alphaEthyl2oxo1pyrrolidineacetamide,SIB-S1,SIBS1,(-)-(S)-a,()(S)a,T0192,S
AM001246539,Prestw-1427,CPD000466303}

> <pdid>
PD001324

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{5284583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -12.9987    1.4728    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -12.9875   -1.5302    0.0000 O   0  0
  -12.9802   -3.0311    0.0000 C   0  0
  -14.2758   -3.7886    0.0000 C   0  0
  -14.2684   -5.2886    0.0000 O   0  0
  -15.5787   -3.0454    0.0000 O   0  0
   -5.2060    2.9940    0.0000 O   0  0
   -6.5082    3.7403    0.0000 C   0  0
   -6.5139    5.2403    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18376

> <plate>
PLATE 006

> <well>
L20

> <supplier_cmpd_name>
MBX 8025

> <ctcr_id>
12341

> <supplier_cmpd_id>
T4628

> <smiles>
FC(F)(F)c1ccc(cc1)OC[C@H](CSc2cc(C)c(cc2)OCC(=O)O)OCC

> <pd_targets>
{PPARD,PPARG,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormon
e receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Metabolism of lipids","Pyruvate metabolism and Citric 
Acid (TCA) cycle","Generic Transcription Pathway","Metabolism of steroids","Pyruvate metabolism","Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Regula
tion of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Seladelpar,MBX-8025,MBX8025,851528-79-5,851528795,UNII-7C00L34NB9,UNII7C00L34NB9,CHEMBL230158,7C00L34NB9,"851528-79-5 (free base)","851528795 (free base)",RWJ-800025,RWJ800025,"Seladelpar (INN)","Sel
adelpar (USAN)","Seladelpar (USAN/INN)","Seladelpar (USAN:INN)",SCHEMBL392331,GTPL11137,EX-A1512,EXA1512,BDBM502,T4628,"MBX 8025"}

> <pdid>
PD058092

> <targets>
{PPAR¦Á/PPAR¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{11236126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9280   -3.8058    0.0000 C   0  0
   -2.8892   -4.9584    0.0000 C   0  0
   -4.3682   -4.7033    0.0000 C   0  0
   -4.8860   -3.2955    0.0000 O   0  0
   -5.3294   -5.8559    0.0000 O   0  0
   -6.8083   -5.6007    0.0000 C   0  0
   -7.7690   -6.7527    0.0000 C   0  0
   -8.2864   -5.3450    0.0000 C   0  0
   -7.3261   -4.1929    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5937   -3.0031    0.0000 O   0  0
   -3.8990   -0.7562    0.0000 O   0  0
   -3.9040    0.7446    0.0000 C   0  0
   -5.2051    1.4911    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 10 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18377

> <plate>
PLATE 006

> <well>
L21

> <supplier_cmpd_name>
Lacidipine

> <ctcr_id>
708

> <supplier_cmpd_id>
T1439

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)OC(C)(C)C)C(=O)OCC)C

> <pd_targets>
{AR,CYP2C9,DRD3,TBXAS1,ADORA3,SLC6A2,CYP2C19,CYP3A4,CACNA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,LMNA,HTT,RORC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor",Transporter,"Other nuclear protein","Unclassified protein","Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor","Electrochemica
l transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 5","SLC superfamily of solute carriers","Cytochrome P
450 family 3","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 5A","Nucleotide-like recept
or (family A GPCR)","SLC06 neurotransmitter transporter family","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 4","Cyto
chrome P450 2C9","Dopamine receptor","Cytochrome P450 5A1","Adenosine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Steroid hormone receptors","CYP2 family: drug metaboli
sing subset","Dopamine receptors",CYP5,"CYP7 and CYP8 families","Adenosine receptors","SLC6 neurotransmitter transporter family","CYP3 family","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid re
ceptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction",Disease,"Cell Cycle","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Disorders of transmembrane trans
porters","Metabolism of lipids",Mitotic,"Generic Transcription Pathway","Phase I - Functionalization of compounds","GPCR ligand binding","SLC transporter disorders","Biosynthesis of specialized prores
olving mediators (SPMs)","M Phase","Transcriptional regulation by RUNX2","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic into
lerance (OI)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","RUNX2 regulates bone development",Xenobio
tics,"Amine ligand-binding receptors",Eicosanoids,"Nucleotide-like (purinergic) receptors","Biosynthesis of maresins","Mitotic Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates 
Immune Response and Cell Migration","RUNX2 regulates osteoblast differentiation","CYP2E1 reactions","Dopamine receptors","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1C}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Lacidipine,103890-78-4,103890784,Lacipil,Motens,GR-43659X,GR43659X,"GR 43659X","Lacidipine (Lacipil, Motens)",UNII-260080034N,UNII260080034N,C26H33NO6,Lacimen,DSSTox_CID_26429,DSSToxCID26429,DSSTox-C
ID-26429,"DSSTox CID 26429",DSSTox_RID_81607,DSSToxRID81607,DSSTox-RID-81607,"DSSTox RID 81607",DSSTox_GSID_46429,DSSToxGSID46429,DSSTox-GSID-46429,"DSSTox GSID 46429",260080034N,"Lacidipinum (Latin)"
,"Lacidipino (Spanish)",Lacidipino,T1439,Prestw-1297}

> <pdid>
PD008990

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311217}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18378

> <plate>
PLATE 006

> <well>
L22

> <supplier_cmpd_name>
Clofibric acid

> <ctcr_id>
832

> <supplier_cmpd_id>
T0061

> <smiles>
CC(C)(Oc1ccc(Cl)cc1)C(O)=O

> <pd_targets>
{PPARA,CYP1A2,FABP2,CYP3A4,KMT2A,MEN1,AMPC,CYP2D6,MAPT}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Fatty acid binding protein family",Reader,Hydrolase,
"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 fami
ly 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","CYP1 family","CYP3 family","CY
P2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride m
etabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Cyto
chrome P450 - arranged by substrate type","Triglyceride catabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Activation of gene expression by SREBF (S
REBP)",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reac
tions","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW78,"clofibric acid",882-09-7,882097,"2-(4-Chlorophenoxy)-2-methylpropanoic acid","2(4Chlorophenoxy)2methylpropanoic acid","Chlorofibrinic acid",Clofibrin,"Clofibrinic acid","2-(4-CHLOROPHENOXY)-
2-METHYLPROPIONIC ACID","2(4CHLOROPHENOXY)2METHYLPROPIONIC ACID","Chlorfibrinic acid",PCIB,"Chlorophibrinic acid",2-(4-Chlorophenoxy)isobutyr,2(4Chlorophenoxy)isobutyr,T0061,1500195,Prestw-783,"Clofib
ric acid","CLOFIBRIC ACID"}

> <pdid>
PD002414

> <targets>
{}

> <classes>
{antihyperlipoproteinemic}

> <pubchem_cids>
{2797}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 13  1  0
 26 27  1  6
 10 28  1  0
 28  5  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  6
  4 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18379

> <plate>
PLATE 006

> <well>
M3

> <supplier_cmpd_name>
Ursolic acid

> <ctcr_id>
7503

> <supplier_cmpd_id>
T0722

> <smiles>
C[C@@H]1C[C@H](C2CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ursolic acid (Malol)",SCHEMBL1699371,s2370,AKOS022168209,CCG-269305,CCG269305,"CCG 269305",NCGC00386159-01,NCGC0038615901,"NCGC00386159 01",AS-13246,AS13246,"AS 13246",H719,S2370,"Ursolic Acid"}

> <pdid>
PD021643

> <targets>
{Others,Autophagy,Endogenous Metabolite}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{49867942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.5995    1.4746    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18380

> <plate>
PLATE 006

> <well>
M4

> <supplier_cmpd_name>
Histone Deacetylase Inhibitor III

> <ctcr_id>
12342

> <supplier_cmpd_id>
T2157

> <smiles>
CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO

> <pd_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC7,HDAC10,HDAC11,HDAC6,HDAC8,HDAC9,LTA4H,HDA106}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Histone deacetylase","Metallo protease","HDAC class I","Metallo protease MAE clan","HDAC class IIa","HDAC class IIb","Metallo protease M1 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","MA: Metallo (M) Peptidases","3.5.1.- Histone deacetylases (HDACs)","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Metabolism of lipids","Disorders of Developmental Biology","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators 
(SPMs)","Disorders of Nervous System Development","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Pervasive developmental disorders","Transcriptional Regulation by TP53","Transcrip
tional regulation by RUNX2","Biosynthesis of aspirin-triggered D-series resolvins","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RUNX2 regulates bone development","Loss o
f MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{m344,DTXSID90274415,CHEBI:125562,HMS3648E20,HMS3656B08,3802AH,7-((4-(DIMETHYLAMINO)PHENYL)FORMAMIDO)-N-HYDROXYHEPTANAMIDE,7((4(DIMETHYLAMINO)PHENYL)FORMAMIDO)NHYDROXYHEPTANAMIDE,BDBM50082665,NSC71816
9,s2779,ZINC12502280,AKOS022183358,CCG-208693,CCG208693,CS-1342,CS1342,DB02565,NSC-718169,VZ27896,M344,">=98 (HPLC)",powder,T2157,"Histone Deacetylase Inhibitor III"}

> <pdid>
PD010577

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{3994}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -1.4470    5.2297    0.0000 C   0  0  2  0  0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 O   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9512    1.6535    0.0000 O   0  0
   -0.3273    6.2252    0.0000 C   0  0
    1.0974    5.7534    0.0000 C   0  0
    2.2199    6.7484    0.0000 C   0  0
    3.6428    6.2739    0.0000 C   0  0
    3.9434    4.8044    0.0000 C   0  0
    5.3682    4.3326    0.0000 O   0  0
    6.4892    5.3293    0.0000 C   0  0
    2.8210    3.8093    0.0000 C   0  0
    3.1188    2.3383    0.0000 O   0  0
    1.9950    1.3448    0.0000 C   0  0
    1.3981    4.2837    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  8 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 14  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18381

> <plate>
PLATE 006

> <well>
M5

> <supplier_cmpd_name>
Arctigenin

> <ctcr_id>
7685

> <supplier_cmpd_id>
T2957

> <smiles>
COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O

> <pd_targets>
{CYP2C9,MAP2K1,CYP2C19,RORC,CYP3A4,MAPK1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Kinase,"Nuclear receptor","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P45
0 family 1","Cytochrome P450 family 2C","STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","C
ytochrome P450 2C9","STE protein kinase STE7 family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome 
P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F
. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Metabolism of li
pids","Innate Immune System","Phase I - Functionalization of compounds","Signaling by NTRKs","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Rece
ptor Cascades","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade"
,Xenobiotics,"Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Prolonged ERK activat
ion events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Frs2-mediated activation","MAPK targets/ Nuclear events medi
ated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHUK,MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Arctigenin,(-)-Arctigenin,()Arctigenin,7770-78-7,7770787,UNII-U76MR9VS6M,UNIIU76MR9VS6M,C21H24O6,CHEBI:79,U76MR9VS6M,(+/-)-Arctigenin,(+/)Arctigenin,"Arctigenin, (+/-)-","Arctigenin, (+/)",Arctigenen
,"Arctigenin, trans-((+/-)-","Arctigenin, trans((+/)",Tocris-1777,Tocris1777,SCHEMBL381820,CHEMBL435734,MEGxp0_001799,MEGxp0001799,MEGxp0-001799,"MEGxp0 001799",ACon1_000416,ACon1000416,ACon1-000416,"
ACon1 000416",DTXSID60998919,HMS32,1777}

> <pdid>
PD012062

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{64981}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 C   0  0
    3.9020    5.2478    0.0000 O   0  0
    5.1980    2.9955    0.0000 N   0  0
    5.1954    1.4955    0.0000 C   0  0
    6.4993    3.7433    0.0000 C   0  0
    7.7984    2.9933    0.0000 C   0  0
    9.0975    3.7433    0.0000 C   0  0
    9.0975    5.2433    0.0000 C   0  0
    7.7985    5.9933    0.0000 C   0  0
    6.4994    5.2433    0.0000 C   0  0
   10.3973    5.9937    0.0000 C   0  0
   11.6968    5.2445    0.0000 F   0  0
   10.3968    7.4937    0.0000 F   0  0
   11.6960    6.7443    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18382

> <plate>
PLATE 006

> <well>
M6

> <supplier_cmpd_name>
Tasquinimod

> <ctcr_id>
11654

> <supplier_cmpd_id>
T6695

> <smiles>
COc1c2c(ccc1)n(C)c(=O)c(C(=O)N(C)c1ccc(cc1)C(F)(F)F)c2O

> <pd_targets>
{HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates chondrocy
te maturation"}

> <broad_targets>
{HDAC4}

> <broad_moa>
{"angiogenesis inhibitor","S100A9 inhibitor"}

> <synonyms>
{Tasquinimod,254964-60-8,254964608,ABR-215050,ABR215050,UNII-756U07KN1R,UNII756U07KN1R,756U07KN1R,"Tasquinimod (INN)",TASQ,Tasquinimod(ABR-215050),Tasquinimod(ABR215050),GTPL8098,SCHEMBL4476895,CHEMBL
2107784,DTXSID90180183,ZINC602397,AOB87360,BCP10352,2746AH,MFCD18251454,s7617,AM84841,CCG-268712,CCG268712,CS-08,CS08,T6695}

> <pdid>
PD016202

> <targets>
{HDAC4,HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{54682876}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  3  8  1  0
  2  9  1  0
  1 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18383

> <plate>
PLATE 006

> <well>
M7

> <supplier_cmpd_name>
Xylitol

> <ctcr_id>
7522

> <supplier_cmpd_id>
T0589

> <smiles>
C(C(C(C(CO)O)O)O)O

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{xylitol,ribitol,adonitol,87-99-0,87990,Xylite,488-81-3,488813,D-Xylitol,DXylitol,Adonite,Adonit,D-ribitol,Dribitol,Eutrit,Klinit,Xyliton,Xylit,"Xylite (sugar)",Kannit,Newtol,"1,2,3,4,5-pentanepentol"
,"1,2,3,4,5pentanepentol",Xylisorb,L-ribitol,Lribitol,"(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol","(2R,3R,4S)Pentane1,2,3,4,5pentaol",(2R,3S,4S)-Pentane,4S)Pentane,S2612,Ribitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18384

> <plate>
PLATE 006

> <well>
M8

> <supplier_cmpd_name>
Scriptaid

> <ctcr_id>
283

> <supplier_cmpd_id>
T6980

> <smiles>
ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23

> <pd_targets>
{KMT2A,MEN1,HDAC1,HDAC9,HDAC4,HDAC7,HDAC3,NCOR2,HDAC5,HDAC6,HDAC2,HDAC8,HDAC10,ALDH1A1,HDAC11,LTA4H,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Eraser,Oxidoreductase,Protease,"Nuclear receptor",Bromodomain,"Histone deacetylase","Metallo protease","Nuclear hormone receptor subfamily 
1","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Metallo protease M1 family","Nuclear hormone receptor su
bfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","3.5.1.- Histone deacetylases (HDACs)","MA: Metallo (M) Peptidases","1F. Retinoic acid-related
 orphans","M1: Aminopeptidase N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymera
se II Transcription",Mitotic,"Biological oxidations","Metabolism of lipids","Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Phase I
 - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcription
al regulation by RUNX2","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Loss of func
tion of MECP2 in Rett syndrome","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Regulation of TP53 Activity","Mitotic Anaphase","Biosynthesis of aspirin-t
riggered D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to 
the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{scriptaid,287383-59-9,287383599,Scriptide,"6-(1,3-Dioxo-1H-benzo(de)isoquinolin-2(3H)-yl)-N-hydroxyhexanamide","6(1,3Dioxo1Hbenzo(de)isoquinolin2(3H)yl)Nhydroxyhexanamide","GCK 1026",GNF-PF-2024,GNFP
F2024,Scriptide;GCK1026,"6-(1,3-dioxobenzo(de)isoquinolin-2-yl)-N-hydroxyhexanamide","6(1,3dioxobenzo(de)isoquinolin2yl)Nhydroxyhexanamide",EJQ8CD8BSV,UNII-EJQ8CD8BSV,UNIIEJQ8CD8BSV,6-(1,6(1,3-Dioxo-1
,3Dioxo1,T6980,S8043,Scriptaid,Scriptaid}

> <pdid>
PD010468

> <targets>
{HDAC,Apoptosis,Autophagy,Influenza Virus}

> <classes>
{DNA Damage,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5186}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18385

> <plate>
PLATE 006

> <well>
M9

> <supplier_cmpd_name>
(-)-Epigallocatechin Gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T2988

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2990  -10.5965    0.0000 C   0  0
   -2.3028  -11.7111    0.0000 C   0  0
   -3.7700  -11.3990    0.0000 C   0  0
   -4.7767  -12.5121    0.0000 C   0  0
   -6.2443  -12.1977    0.0000 C   0  0
   -7.2510  -13.3108    0.0000 C   0  0
   -6.7902  -14.7383    0.0000 O   0  0
   -8.7185  -12.9965    0.0000 N   0  0
   -9.7247  -14.1089    0.0000 O   0  0
   -4.2333   -9.9723    0.0000 C   0  0
   -3.2294   -8.8578    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18386

> <plate>
PLATE 006

> <well>
M10

> <supplier_cmpd_name>
Panobinostat

> <ctcr_id>
7451

> <supplier_cmpd_id>
T2383

> <smiles>
Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3

> <pd_targets>
{HDAC7,HDAC5,HDAC6,HDAC8,HDAC9,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,BRD4,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIa","HDAC class IIb","HDAC class I","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription",Mitotic,"Disorders of Devel
opmental Biology","Infectious disease","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Disorders of Nervous System Development","SARS-CoV Infections","Signaling by NOTCH1 HD
+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{AM808102,AS-17046,AS17046,HY-10224,HY10224,QC-10419,QC10419,SMR004702978,Panobinostat,404950-80-7,404950807,LBH589,LBH-589,Farydak,Faridak,"LBH 589","Panobinostat (LBH589)",NVP-LBH-589,NVPLBH589,UNII
-9647FM7Y3Z,UNII9647FM7Y3Z,LBH-589B,LBH589B,CHEBI:85990,9647FM7Y3Z,"404950-80-7 (free base)","404950807 (free base)",NVP-LBH589,"Farydak (TN)",T2383,761190,S1030}

> <pdid>
PD003575

> <targets>
{HDAC,Apoptosis,Autophagy,HIV}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918837}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.8640  -15.9897    0.0000 C   0  0
    0.1337  -14.8697    0.0000 O   0  0
   -0.3367  -13.4445    0.0000 C   0  0
   -1.8060  -13.1425    0.0000 C   0  0
   -2.2791  -11.7191    0.0000 C   0  0
   -1.2830  -10.5976    0.0000 C   0  0
   -1.7535   -9.1724    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 N   0  0
    3.1813   -7.5478    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 O   0  0
    0.1863  -10.8996    0.0000 C   0  0
    0.6594  -12.3231    0.0000 C   0  0
    2.1302  -12.6222    0.0000 O   0  0
    3.1247  -11.4993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 13 24  1  0
 24  8  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18387

> <plate>
PLATE 006

> <well>
M11

> <supplier_cmpd_name>
CA-5f

> <ctcr_id>
12343

> <supplier_cmpd_id>
T5181

> <smiles>
COc1ccc(\C=C2/CN(C)C\C(=C/c3c[nH]c4ccccc34)C2=O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A5,CA-5f,CA5f,1370032-19-1,1370032191,BCP30170,EX-A3636,EXA3636,MFCD31813689,BS-15311,BS15311,HY-112698,HY112698,CS-0062820,CS0062820,T5181}

> <pdid>
PD098313

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{57341148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4994   -0.7540    0.0000 C   0  0
   -7.7969   -1.5066    0.0000 C   0  0
   -7.7938   -3.0066    0.0000 C   0  0
   -6.4933   -3.7540    0.0000 C   0  0
   -5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18388

> <plate>
PLATE 006

> <well>
M12

> <supplier_cmpd_name>
Belinostat

> <ctcr_id>
7095

> <supplier_cmpd_id>
T1852

> <smiles>
ONC(=O)/C=C/c1cccc(c1)[S](=O)(=O)Nc2ccccc2

> <pd_targets>
{HDAC6,HDAC8,HDAC9,HDAC1,HDAC4,HDAC3,HDAC11,HDAC2,HDAC7,BRD4,HDAC5,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,Reader,"Histone deacetylase",Bromodomain,"HDAC class IIb","HDAC class I","HDAC class IIa","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Disorders of Devel
opmental Biology","Infectious disease","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Disorders of Nervous System Development","SARS-CoV Infections","Transcriptional regula
tion by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Pervasive developmental disorders","Transcriptional Regulation by TP53","Potential therapeutics 
for SARS","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","RU
NX2 regulates osteoblast differentiation","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NC
oR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{SW219445-1,SW2194451,EC-000.2286,EC000.2286,Belinostat,414864-00-9,414864009,PXD101,"Belinostat (PXD101)",866323-14-0,866323140,PXD-101,Beleodaq,(E)-N-hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamid
e,(E)Nhydroxy3(3(Nphenylsulfamoyl)phenyl)acrylamide,NSC726630,N-HYDROXY-3-(3-PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,NHYDROXY3(3PHENYLSULFAMOYLPHENYL)ACRYLAMIDE,"PXD 101",UNII-F4H96P17NZ,UNIIF4H96P17NZ,N-HYD
,NHYD,T1852,758774,S1085,belinostat}

> <pdid>
PD003512

> <targets>
{HDAC,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6918638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 N   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    2.6012   -3.0008    0.0000 N   0  0
    3.9020   -3.7494    0.0000 C   0  0
    3.9051   -5.2502    0.0000 C   0  0
    5.2059   -5.9988    0.0000 N   0  0
    5.2090   -7.4996    0.0000 C   0  0
    6.5098   -8.2481    0.0000 C   0  0
    6.5129   -9.7489    0.0000 N   0  0
    7.8138  -10.4975    0.0000 C   0  0
    9.1103   -9.7430    0.0000 C   0  0
   10.4119  -10.4885    0.0000 C   0  0
   10.4171  -11.9885    0.0000 N   0  0
    9.1207  -12.7430    0.0000 C   0  0
    7.8190  -11.9975    0.0000 C   0  0
    6.5226  -12.7520    0.0000 C   0  0
    6.5278  -14.2520    0.0000 C   0  0
    7.8294  -14.9975    0.0000 C   0  0
    9.1259  -14.2430    0.0000 C   0  0
    7.8346  -16.4975    0.0000 Cl  0  0
    6.5036   -5.2465    0.0000 C   0  0
   17.9171   -7.4989    0.0000 Cl  0  0
   15.4171   -7.4989    0.0000 Cl  0  0
   12.9171   -7.4989    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 15 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18389

> <plate>
PLATE 006

> <well>
M13

> <supplier_cmpd_name>
Lys05

> <ctcr_id>
11498

> <supplier_cmpd_id>
T3437

> <smiles>
c12c(cc(cc1)Cl)nccc2NCCN(CCNc1ccnc2c1ccc(c2)Cl)C.Cl.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lys05,1391426-24-6,1391426246,"Lys01 trihydrochloride","Lys05 trihydrochloride","Lys01 (trihydrochloride)","Lys01 3HCl","Lys 05",DTXSID901015548,BCP20708,HY-12855A,HY12855A,s8369,CCG-270001,CCG270001
,CS-6358,CS6358,BS-15329,BS15329,AK00783578,T3436,T3437,LYS01}

> <pdid>
PD065346

> <targets>
{"lysosomal autophagy(1205Lu)","lysosomal autophagy(c8161)","lysosomal autophagy(HT-29)","lysosomal autophagy(LN229)"}

> <classes>
{Autophagy}

> <pubchem_cids>
{70673566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -0.0093    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18390

> <plate>
PLATE 006

> <well>
M14

> <supplier_cmpd_name>
Sinapinic Acid

> <ctcr_id>
12344

> <supplier_cmpd_id>
T3753

> <smiles>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

> <pd_targets>
{PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of
 DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SINAPIC ACID","Sinapinic acid",530-59-6,530596,"3,5-Dimethoxy-4-hydroxycinnamic acid","3,5Dimethoxy4hydroxycinnamic acid",SINAPINATE,"trans-sinapic acid","transsinapic acid","4-Hydroxy-3,5-dimethoxy
cinnamic acid","4Hydroxy3,5dimethoxycinnamic acid","(E)-Sinapic acid","(E)Sinapic acid","Synapoic acid",Sinapate,7362-37-0,7362370,(2E)-3-(4-hydroxy-3,(2E)3(4hydroxy3,5-dimethoxyp,5dimethoxyp,T3753,"S
inapinic Acid"}

> <pdid>
PD002495

> <targets>
{ACE,HDAC}

> <classes>
{"DNA Damage/DNA Repair",Chromatin/Epigenetic,"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{637775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.0987   -5.1570    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7988    1.4909    0.0000 N   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
  -10.3871   -1.5185    0.0000 C   0  0
  -11.8082   -1.4800    0.0000 C   0  0
  -11.0516   -2.7752    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -7.7801   -3.0099    0.0000 N   0  0
   -6.4767   -3.7540    0.0000 C   0  0
   -6.4684   -5.2548    0.0000 C   0  0
   -5.1650   -5.9988    0.0000 C   0  0
   -5.1567   -7.4996    0.0000 N   0  0
   -3.8533   -8.2437    0.0000 C   0  0
   -2.5582   -7.4869    0.0000 O   0  0
   -3.8450   -9.7445    0.0000 C   0  0
   -2.7809  -10.7498    0.0000 C   0  0
   -3.8379  -11.8141    0.0000 C   0  0
   -4.9022  -10.7571    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 14  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 17 29  2  0
 29 10  1  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 32  6  1  0
 32 33  1  0
 33  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18391

> <plate>
PLATE 006

> <well>
M15

> <supplier_cmpd_name>
MRT68921 HCl

> <ctcr_id>
12345

> <supplier_cmpd_id>
T5356

> <smiles>
Cl.CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1

> <pd_targets>
{ULK2,ULK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MRT68921 hydrochloride",2070014-87-6,2070014876,"MRT68921 (hydrochloride)",AK685491,BS-16452,BS16452,T5356,"MRT68921 HCl"}

> <pdid>
PD053840

> <targets>
{ULK1,ULK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{121230974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18392

> <plate>
PLATE 006

> <well>
M16

> <supplier_cmpd_name>
PAOA

> <ctcr_id>
11471

> <supplier_cmpd_id>
T3206

> <smiles>
c1ccc(cc1)NC(=O)CCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","Disorders of Nervous S
ystem Development","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Anaphase","Regulation of TP53 Activity","Loss of function of MECP2
 in Rett syndrome","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DN
A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{537034-15-4,537034154,"NKL 22",N-(2-AMINOPHENYL)-N'-PHENYLHEPTANEDIAMIDE,N(2AMINOPHENYL)N'PHENYLHEPTANEDIAMIDE,N1-(2-Aminophenyl)-N7-phenylheptanediamide,N1(2Aminophenyl)N7phenylheptanediamide,"Histo
ne Deacetylase Inhibitor IV","HDAC inhibitor IV",CHEMBL277805,NKL-22,NKL22,"VC-4154 (HDAC inhibitor IV)","VC4154 (HDAC inhibitor IV)",N'-(2-AMINOPHENYL)-N-PHENYLHEPTANEDIAMI,N'(2AMINOPHENYL)NPHENYLHEP
TANEDIAMI,T3204,T3206,BML-210,PAOA}

> <pdid>
PD012262

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9543539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 N   0  0
   -2.0454   -7.5384    0.0000 N   0  0
   -0.5454   -7.5360    0.0000 N   0  0
   -0.0841   -6.1087    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    9.0946   -5.2471    0.0000 C   0  0
   10.3929   -6.0001    0.0000 C   0  0
   10.3908   -7.5010    0.0000 C   0  0
   11.6890   -8.2540    0.0000 C   0  0
   11.6869   -9.7548    0.0000 C   0  0
   12.9833  -10.5094    0.0000 C   0  0
   12.9782  -12.0094    0.0000 C   0  0
   11.6766  -12.7549    0.0000 C   0  0
   10.3801  -12.0005    0.0000 C   0  0
   10.3853  -10.5005    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  4  1  0
 14  8  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 23 35  1  0
 35 36  2  0
 36 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18393

> <plate>
PLATE 006

> <well>
M17

> <supplier_cmpd_name>
Pranlukast

> <ctcr_id>
1033

> <supplier_cmpd_id>
T0694

> <smiles>
O=C(Nc1cccc2C(=O)C=C(Oc12)c3[nH]nnn3)c4ccc(OCCCCc5ccccc5)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pranlukast,103177-37-3,103177373,"103177 37 3",Ono-1078,Ono1078,"Ono 1078","pranlukast hydrate","ONO 1078",N-(4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl)-4-(4-phenylbutoxy)benzamide,N(4oxo2(2Htetrazol5yl
)chromen8yl)4(4phenylbutoxy)benzamide,"N (4 o",Prestw-1317}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6003    2.9751    0.0000 C   0  0
  -16.8994    3.7251    0.0000 C   0  0
  -18.1984    2.9750    0.0000 C   0  0
  -18.1984    1.4750    0.0000 C   0  0
  -16.8993    0.7251    0.0000 C   0  0
  -16.8993   -0.7749    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18394

> <plate>
PLATE 006

> <well>
M18

> <supplier_cmpd_name>
BML-210

> <ctcr_id>
11472

> <supplier_cmpd_id>
T3204

> <smiles>
c1ccc(cc1)NC(=O)CCCCCCC(=O)Nc1ccccc1N

> <pd_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Mitotic,"RNA Polymerase II Transcription","Disorders of Developmental Biology","M Phase","Generic Transcription Pathway","Disorders of Nervous S
ystem Development","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Anaphase","Regulation of TP53 Activity","Loss of function of MECP2
 in Rett syndrome","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DN
A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML-21,ML21,BML-210,BML210,537034-17-6,537034176,N1-(2-aminophenyl)-N8-phenyloctanediamide,N1(2aminophenyl)N8phenyloctanediamide,"BML 210",N-(2-aminophenyl)-N'-phenyl-octanediamide,N(2aminophenyl)N'ph
enyloctanediamide,CAY10433,BML-210(CAY10433),BML210(CAY10433),CHEBI:61077,"Octanediamide, N-(2-aminophenyl)-N'-phenyl-","Octanediamide, N(2aminophenyl)N'phenyl",CHEMBL324053,N-(2-aminophenyl)-N'-pheny
octanedia,N(2aminophenyl)N'phenyoctanedia}

> <pdid>
PD012262

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9543540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18395

> <plate>
PLATE 006

> <well>
M19

> <supplier_cmpd_name>
Caffeic Acid Phenethyl Ester

> <ctcr_id>
5284

> <supplier_cmpd_id>
T6429

> <smiles>
Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O

> <pd_targets>
{PTGS2,POL,MAPT,AKR1B10,APP,LMNA,HSD17B10,SMN1,RORC,KMT2A,MEN1,ALD,GMNN,HPGD,AKR1C4,ALDH1A1,MAPK1,BLM,FFP,FTL,CYP3A4,TTR,AKR1C1,KDM4E,ALOX15,AKR1B1,PTGS1,PMP22,AKR1C2,ALOX12,MTOR,SLC6A2,AKR1C3,ALOX5,E
SR1,EGFR,FYN,ERBB2,LCK,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein",Transporter,"Ion channel",Oxidored
uctase,Hydrolase,Reader,"Nuclear receptor",Kinase,Transferase,"Cytochrome P450",Eraser,"Electrochemical transporter","Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Voltage-gated calcium
 channel","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Atypical protein kinase group","SLC06 neuro
transmitter transporter family","Nuclear hormone receptor subfamily 3 group A","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cyto
chrome P450 3A4","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC protein 
kinase ERK1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Transthyretin,"Chromatin modifying enz
ymes","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Catalytic receptors","Voltage-gated ion channels",Cyclooxygenase,"1F. Retinoic acid-related orphans","Prostaglandin synthases","CM
GC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases",Lipoxygenases,Atypical,"SLC6 neurotransmitter transporter family","Steroid hormone receptors","Receptor kina
ses","Voltage-gated calcium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","3A. Estrogen 
receptors","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Src family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle","Metabolism of RNA","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport","Signal Transduction","Developmental Biology"
,Disease,"Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of vitamins and cofactors","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of
 non-coding RNA","RNA Polymerase II Transcription","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Signaling by GPCR","Nervous system development","Disorders of transm
embrane transporters","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of fat-soluble vita
mins","Toll-like Receptor Cascades","M Phase","Branched-chain amino acid catabolism","snRNP Assembly","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Metabolism of steroids","P
hase I - Functionalization of compounds","Homology Directed Repair","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","SLC transporter disorders","HIV Infection","Axon guidance","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Retinoid metabolism and t
ransport","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt met
abolism","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","G alpha (i) signalling events","Metabolism of steroid 
hormones","Arachidonic acid metabolism","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","G alpha (q) signalling events
","Host Interactions of HIV factors","Semaphorin interactions","NCAM signaling for neurite out-growth","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on 
plasma membrane","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Biosynthesis of D-series resolvins","Synthesis of bile acids and b
ile salts","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Visual phototransduction","Pregnenolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regu
lation of TP53 Activity","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","
Sema4D in semaphorin signaling","NCAM1 interactions","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly
","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","The canonical retinoid cy
cle in rods (twilight vision)","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn
-3-derived 13-series resolvins","EGFR Transactivation by Gastrin","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface r
eceptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing 
and strand exchange","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RELA}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{"Caffeic acid phenethyl ester","Phenethyl caffeate",104594-70-9,104594709,CAPE,"Phenylethyl caffeate","phenethyl 3-(3,4-dihydroxyphenyl)acrylate","phenethyl 3(3,4dihydroxyphenyl)acrylate",Capeee,1156
10-29-2,115610292,"caffeic acid phenylethyl ester","PHENETHYL CAFFEATE (CAPE)",UNII-G960R9,UNIIG960R9,T6429,1502209,"Caffeic Acid Phenethyl Ester"}

> <pdid>
PD001360

> <targets>
{Apoptosis,NF-ºB}

> <classes>
{immunomodulator,antineoplastic,antiinflammatory,NFkB blocker,Apoptosis,NF-ºB}

> <pubchem_cids>
{5281787}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18396

> <plate>
PLATE 006

> <well>
M20

> <supplier_cmpd_name>
UF010

> <ctcr_id>
11473

> <supplier_cmpd_id>
T3205

> <smiles>
CCCCNNC(=O)c1ccc(cc1)Br

> <pd_targets>
{HDAC2,HDAC3,HDAC6,HDAC1,HDAC8,HDAC11,HDAC10}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Disorders of Developmental Biology",Mitotic,"Diseases of signal transduction by growth factor receptors and s
econd messengers","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 in Cancer","Transcriptional Regulation by TP53","Pervasive developmental diso
rders","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Loss of function of MECP2 in Rett sy
ndrome","RUNX2 regulates bone development","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability
 to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{UF010,537672-41-6,537672416,4-bromo-N'-butylbenzohydrazide,4bromoN'butylbenzohydrazide,"UF 010",UF-010,SR-01000010887,SR01000010887,CHEMBL4303643,SCHEMBL17141661,AOB5396,EX-A917,EXA917,BDBM163619,BCP
16853,ZINC2711885,MFCD03603083,NSC773315,s5810,AKOS002177817,CS-5227,CS5227,MCULE-2200281997,MCULE2200281997,NSC-773315,AK499434,AS-,AS,T3205}

> <pdid>
PD012273

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{4596836}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    7.0600   -6.1102    0.0000 C   0  0
    6.5938   -4.6845    0.0000 C   0  0
    7.5957   -3.5682    0.0000 C   0  0
    5.1253   -4.3743    0.0000 N   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    3.3338    2.5831    0.0000 C   0  0
    5.4332    4.1123    0.0000 C   0  0
    4.5498    5.3245    0.0000 O   0  0
    6.9248    4.2717    0.0000 C   0  0
   10.0962   -0.3929    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
 17 18  2  3
 18  7  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18397

> <plate>
PLATE 006

> <well>
M21

> <supplier_cmpd_name>
CBL0137 hydrochloride

> <ctcr_id>
11986

> <supplier_cmpd_id>
T4361

> <smiles>
CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)C(=O)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"histone chaperone inhibitor"}

> <synonyms>
{CBL0137(CBL-0137),CBL0137(CBL0137),"CBL0137 hydrochloride",1197397-89-9,1197397899,"cblc137 hydrochloride",UNII-FOY14S7DFX,UNIIFOY14S7DFX,FOY14S7DFX,HMS3749A19,BCP29139,HY-18935A,HY18935A,s8483,CCG-2
68335,CCG268335,BS-14612,BS14612,AK00783042,CS-0033711,CS0033711,Q27278110,T4361}

> <pdid>
PD017006

> <targets>
{FACT,p53,NF-¦ÊB,MDM-2/p53,NF-ºB}

> <classes>
{Apoptosis,NF-¦ªb,NF-ºB}

> <pubchem_cids>
{44519123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  7  2  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18398

> <plate>
PLATE 006

> <well>
M22

> <supplier_cmpd_name>
Theophylline-7-acetic acid

> <ctcr_id>
2112

> <supplier_cmpd_id>
T2205

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)=O)c2C1=O

> <pd_targets>
{ADORA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{652-37-9,652379,"652 37 9","Theophylline-7-acetic acid","Theophylline7acetic acid","Theophylline 7 acetic acid",Acephylline,"Theophyllineacetic acid","Theophyllin-7-ylacetic acid","Theophyllin7ylacet
ic acid","Theophyllin 7 ylacetic acid",7-(Carboxymethyl)theophylline,7(Carboxymethyl)theophylline,"7 (Carboxymethyl)theophylline","7-Theophyllinylacetic acid","7Theophyllinylacetic acid","7 Theophylli
nylacetic acid","7-Theophyllineacetic acid","7Theophyllineacetic acid","7 Theophyllineacetic acid",UNII-M494UE2YEP,UNIIM494UE2YEP,"UNII M494UE2YEP","NSC 52996",(1,3-Dimeth,3Dimeth,"3 Dimeth",T2205,Pre
stw-1507,Acefylline}

> <pdid>
PD000487

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE),Protein Arginine Deiminase}

> <classes>
{Epigenetics,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{69550}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 P   0  0
    2.5800    0.0305    0.0000 O   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -1.2754    1.7497    0.0000 C   0  0
   -2.1531    0.2298    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -0.0872   -4.4491    0.0000 N   0  0
    1.1938   -5.2294    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    3.8623   -2.2909    0.0000 C   0  0
    3.9000   -0.7913    0.0000 C   0  0
    5.2174   -0.0741    0.0000 C   0  0
    5.2581    1.4262    0.0000 N   0  3
    6.5766    2.1415    0.0000 O   0  0
    4.4058    1.9492    0.0000 O   0  5
    6.4973   -0.8564    0.0000 C   0  0
    6.4597   -2.3559    0.0000 C   0  0
    5.1422   -3.0731    0.0000 C   0  0
    3.7935   -5.2882    0.0000 C   0  0
    3.7609   -6.7878    0.0000 O   0  0
    5.1095   -4.5666    0.0000 O   0  0
    6.3929   -5.3447    0.0000 C   0  0
    7.7089   -4.6232    0.0000 C   0  0
    8.9922   -5.4012    0.0000 N   0  0
   10.3082   -4.6797    0.0000 C   0  0
   11.5916   -5.4578    0.0000 C   0  0
   12.9079   -4.7385    0.0000 C   0  0
   14.1890   -5.5188    0.0000 C   0  0
   14.1538   -7.0184    0.0000 C   0  0
   12.8376   -7.7377    0.0000 C   0  0
   11.5565   -6.9574    0.0000 C   0  0
    8.9596   -6.9016    0.0000 C   0  0
   10.2410   -7.6816    0.0000 C   0  0
   10.2063   -9.1812    0.0000 C   0  0
    8.8903   -9.9010    0.0000 C   0  0
    7.6089   -9.1211    0.0000 C   0  0
    7.6436   -7.6216    0.0000 C   0  0
    1.1586   -6.7290    0.0000 C   0  0
   -1.3331   -2.1692    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  5  8  1  0
  5  9  1  0
  1 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 30 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 13 44  1  0
 11 45  1  0
M  CHG  2  19   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18399

> <plate>
PLATE 006

> <well>
N3

> <supplier_cmpd_name>
Efonidipine

> <ctcr_id>
11149

> <supplier_cmpd_id>
T2323

> <smiles>
P1(=O)(OCC(CO1)(C)C)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OCCN(Cc1ccccc1)c1ccccc1)C)C

> <pd_targets>
{ABCB1,CACNA1I,CACNA1G,CACNA1C}

> <pathway_gtopdb>
{Transporter,"Ion channel","Primary active transporter","Voltage-gated ion channel","ATP-binding cassette","Voltage-gated calcium channel","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Abacavir transport and metabolism","Nervous system development","Abacavir transmembrane transport","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 i
nteractions"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Efonidipine,111011-63-3,111011633,"Efonidipine (INN)",NCGC00182046-01,NCGC0018204601,NZ-105,NZ105,C34H38N3O7P,DSSTox_CID_23988,DSSToxCID23988,DSSTox-CID-23988,"DSSTox CID 23988",DSSTox_RID_80095,DSST
oxRID80095,DSSTox-RID-80095,"DSSTox RID 80095",DSSTox_GSID_43988,DSSToxGSID43988,DSSTox-GSID-43988,"DSSTox GSID 43988",SCHEMBL49637,CHEMBL2074922,DTXSID9043988,CHEBI:146221,HMS3886A09,ACT06293,BCP1477
2,EX-A3998,EXA3998,Tox21_113418,Tox21113418,Tox21-113418,"Tox21 113418",3603AH,T2323}

> <pdid>
PD008991

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{119171}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
  -10.3988    1.4774    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.0773   -3.7697    0.0000 C   0  0
   -9.0850   -2.2700    0.0000 C   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2841    0.0000 O   0  0
  -12.9787   -3.0409    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18400

> <plate>
PLATE 006

> <well>
N4

> <supplier_cmpd_name>
Elafibranor

> <ctcr_id>
11866

> <supplier_cmpd_id>
T4408

> <smiles>
CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Elafibranor,923978-27-2,923978272,GFT505,GFT-505,Elafibranor(GFT505),824932-88-9,824932889,UNII-2J3H5C81A5,UNII2J3H5C81A5,"Elafibranor (USAN)",2J3H5C81A5,"Elafibranor (INN)","GFT 505",GFT-505;Elafibr
anor,GFT505;Elafibranor,SCHEMBL815512,CHEMBL3707395,SCHEMBL16552997,GTPL11135,EX-A757,EXA757,BCP19067,BDB,T4408}

> <pdid>
PD052543

> <targets>
{PPAR-¦Á,PPAR-¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{9864881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1886    6.0105    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   11.5867   -2.2448    0.0000 O   0  0
   11.5872   -0.7448    0.0000 S   0  0
   12.8867    0.0044    0.0000 O   0  0
   12.8859   -1.4954    0.0000 O   0  0
   10.2874    0.0056    0.0000 C   0  0
   10.2874    1.5056    0.0000 C   0  0
    8.9884    2.2556    0.0000 C   0  0
    7.6894    1.5056    0.0000 C   0  0
    7.6894    0.0056    0.0000 C   0  0
    8.9884   -0.7444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18401

> <plate>
PLATE 006

> <well>
N5

> <supplier_cmpd_name>
Amlodipine Besylate

> <ctcr_id>
5003

> <supplier_cmpd_id>
T0231

> <smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.O[S](=O)(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMLODIPINE BESYLATE",111470-99-6,111470996,"Amlodipine benzenesulfonate","Amlodipine besilate","Amlodipine (besylate)",Istin,Amdepin,Amdipin,Amlodin,Pelmec,C26H31ClN2O8S,(S)-Amlodipine;levoamlodipin
e,(S)Amlodipine;levoamlodipine,"Amlodipine besylate (Norvasc)",CHEBI:2669,T0231,1505202,"Amlodipine Besylate"}

> <pdid>
PD008989

> <targets>
{}

> <classes>
{"Ca channel blocker"}

> <pubchem_cids>
{60496,11330522}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -3.8991    3.7085    0.0000 O   0  0
   -5.1990    4.4587    0.0000 C   0  0
   -6.4995    3.7111    0.0000 C   0  0
   -7.7971    4.4635    0.0000 C   0  0
   -7.7944    5.9635    0.0000 C   0  0
   -9.0912    6.7189    0.0000 C   0  0
   -9.0864    8.2197    0.0000 C   0  0
   -7.8683    9.0731    0.0000 S   0  0
   -8.3243   10.5021    0.0000 C   0  0
   -7.4362   11.7110    0.0000 O   0  0
   -9.8242   10.5101    0.0000 N   0  0
  -10.2953    9.0859    0.0000 C   0  0
  -11.7216    8.6215    0.0000 O   0  0
   -6.4940    6.7111    0.0000 C   0  0
   -5.1963    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18402

> <plate>
PLATE 006

> <well>
N6

> <supplier_cmpd_name>
Troglitazone

> <ctcr_id>
765

> <supplier_cmpd_id>
T3170

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc3ccc(CC4SC(=O)NC4=O)cc3

> <pd_targets>
{MAOB,KMT2A,MEN1,PPARG,MAPT,RORC,ABCB11,PTPN1,NR1I2,RECQL,AKR1B1,MAOA,UGT1A6,MAPK1,ALOX15,CYP2C9,HTR2B,TBXAS1,ABCC4,CACNA1C,ADORA3,IDO1,CA2,ABCC3,IDO2,TRPM3,ACSL4,SERPINE1,SLC29A1,ESRRG,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Membrane receptor","Ion channel","Unclassified protein","Secreted protein",Oxidoreductase,Reader,"Nuclear r
eceptor","Primary active transporter",Phosphatase,Transferase,Kinase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Lyase,"Electrochemical transporter",Bromodomain
,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Protein Phosphatase","Protein Kinase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 5","V
oltage-gated calcium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F",
"ABCB subfamily","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 5A",
"ABCC subfamily","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 g
roup C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Serotonin rece
ptor","Cytochrome P450 5A1","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group 
B member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Catecholamine turnover","Nuclear hormone receptors","ATP-binding cassette transporter family",Phosphatases,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.
x)","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","1.13.11.- Dioxygenases","Carbonic anhydrases","SLC superfamily of solute carriers","1C. Peroxiso
me proliferator-activated receptors","1F. Retinoic acid-related orphans","ABCB subfamily","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors",CYP5,"CYP7 and CYP8 families","ABCC subfamily","Voltage-gated calcium channels"
,"Adenosine receptors","Transient Receptor Potential channels","SLC28 and SLC29 families of nucleoside transporters","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)",
"SLC29 family","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Immune System","Signal Transduction",Hemostasis,"Developmental Biology","Transport of small molecules","Biolog
ical oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Post-translational protein modification","Innate Immune System","Signaling by GPCR","
Platelet activation","signaling and aggregation","Nervous system development","Metabolism of amino acids and derivatives","O2/CO2 exchange in erythrocytes","Ion channel transport","Integration of ener
gy metabolism","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Meta
bolism of steroids",SUMOylation,"Phase II - Conjugation of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Response to eleva
ted platelet cytosolic Ca2+","Axon guidance","Tryptophan catabolism","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Regulation of insulin secretion","Transport of
 vitamins",nucleosides,"and related molecules","Amine Oxidase reactions","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUN
X3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones",Glucuronidation,"Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived
 SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","NCAM signaling for neurite out-growth","TRP channels","Free fatty acids regulate 
insulin secretion","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Nuclear Receptor transcripti
on pathway","Transcriptional regulation by RUNX2","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MECP2 regulates transcription factors","Post NMDA receptor activation even
ts","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Pregnenolo
ne biosynthesis","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Amine ligand-binding receptors",Eicosanoids,"NCAM1 interactions","Nucleotide-like (purinergic) 
receptors","Recycling of bile acids and salts","Intracellular metabolism of fatty acids regulates insulin secretion","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Regulation of RUNX2 expre
ssion and activity","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins 
and resolvins","CYP2E1 reactions","Serotonin receptors","Adenosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP2C8,PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW146,troglitazone,97322-87-7,97322877,Rezulin,Romglizone,Prelay,CS-045,CS045,Romozin,Noscal,"CS 045","Rezulin (TN)","GR 92132X","CCRIS 8969",GR92132X,"CI 991",CI-991,CI991,GR-92132X,C24H27NO5S,CH
EBI:9753,"Troglitazone (CS-045)","Troglitazone (CS045)",NCGC00164445-01,NCGC0016444501,DSSTox_CID_3719,DSSToxCID3719,DSSTox-CID-3719,"DSSTox CID 3719",DSSTox_RI,DSSToxRI,DSSTox-RI,"DSSTox RI",T3170,Pr
estw-1467,Troglitazone}

> <pdid>
PD004285

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5591}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    0.5376   17.7737    0.0000 C   0  0
    0.0763   16.3464    0.0000 O   0  0
    1.0817   15.2320    0.0000 C   0  0
    2.5480   15.5483    0.0000 C   0  0
    3.5550   14.4366    0.0000 C   0  0
    3.0959   13.0086    0.0000 C   0  0
    1.6295   12.6923    0.0000 C   0  0
    0.6225   13.8040    0.0000 C   0  0
   -0.8440   13.4845    0.0000 O   0  0
   -1.3011   12.0559    0.0000 C   0  0
    4.1012   11.8943    0.0000 C   0  0
    3.6398   10.4661    0.0000 C   0  0
    4.6451    9.3518    0.0000 N   0  0
    6.1120    9.6656    0.0000 C   0  0
    4.1837    7.9237    0.0000 C   0  0
    5.1890    6.8093    0.0000 C   0  0
    4.7276    5.3812    0.0000 C   0  0
    5.7329    4.2669    0.0000 O   0  0
    5.2715    2.8388    0.0000 C   0  0
    6.2747    1.7236    0.0000 C   0  0
    5.8105    0.2972    0.0000 C   0  0
    4.3432   -0.0140    0.0000 C   0  0
    3.3400    1.1011    0.0000 C   0  0
    3.8041    2.5275    0.0000 C   0  0
    3.8788   -1.4412    0.0000 S   0  0
    4.8823   -2.5560    0.0000 O   0  0
    5.3461   -1.1297    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 C   0  0
    4.0497   -4.4250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18403

> <plate>
PLATE 006

> <well>
N7

> <supplier_cmpd_name>
Fantofarone

> <ctcr_id>
12346

> <supplier_cmpd_id>
T4669

> <smiles>
COc1ccc(cc1OC)CCN(C)CCCOc2ccc(cc2)S(=O)(=O)c3c4ccccn4cc3C(C)C

> <pd_targets>
{CACNA1C}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Fantofarone,114432-13-2,114432132,"SR 33557",SR-33557,SR33557,UNII-KU213XYO69,UNIIKU213XYO69,KU213XYO69,Fantofarona,Fantofaronum,"Fantofaronum (INN-Latin)","Fantofaronum (INNLatin)","Fantofarona (INN
-Spanish)","Fantofarona (INNSpanish)","Fantofarone (INN:BAN)",sr33557,SCHEMBL77818,CHEMBL285855,DTXSID30150729,BCP29553,EX-A1900,EXA1900,Z,T4669}

> <pdid>
PD075726

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{119349}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 N   0  0
  -12.9965   -5.9887    0.0000 C   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 Cl  0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 13 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29  7  1  0
 29 11  1  0
  8 30  1  0
 30 31  3  0
  5 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18404

> <plate>
PLATE 006

> <well>
N8

> <supplier_cmpd_name>
Bosutinib

> <ctcr_id>
570

> <supplier_cmpd_id>
T0152

> <smiles>
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

> <pd_targets>
{EPHA4,JAK2,MAP3K12,CDK14,SLK,SRC,FYN,ABL1,PAK1,CLK2,FLT3,ALK,MINK1,EGFR,MET,ROCK2,LRRK2,MAP3K19,MAP2K2,RIOK1,KIT,LCK,TAOK3,MYO3A,CIT,STK36,BMP2K,MAP4K4,TNK2,BMX,MAP2K1,BTK,FGR,PTK2B,STK4,ERBB4,STK32A
,RIOK3,WEE1,CDK7,DDR2,DDR1,PAK3,MAP2K3,TIE1,STK3,STK25,MAP3K2,SRPK3,ULK2,AXL,FES,IRAK4,SYK,MAP4K2,TEC,STK24,MERTK,NEK2,ERBB3,PAK2,RPS6KB1,MAP3K13,PKMYT1,CAMK1D,ABL2,LYN,PDGFRA,RIPK2,STK33,DCLK3,GRK7,H
IPK4,NIM1K,STK10,SIK1,YES1,HCK,TXK,NTRK3,TLK2,CHEK2,MAP2K5,DSTYK,PIP5K1A,CHEK1,MAP3K3,MST1R,CLK4,SRMS,STK35,MAP3K1,EIF2AK1,ANKK1,NEK11,HIPK1,WEE2,PLK1,MYO3B,BMPR2,MAP4K3,TNNI3K,EPHA6,MAPK7,TAOK2,PTK2,
LTK,DMPK,EPHA1,EPHA3,PRKCD,TYRO3,TLK1,IKBKE,RET,ERBB2,TEK,CLK3,CASK,PRKAA1,EPHB6,EPHB3,HIPK3,VRK2,STK39,NUAK1,TNIK,STK26,MAP3K4,EPHB2,EPHB4,JAK3,FRK,RPS6KA3,MAP4K5,PKNB,TSSK1B,TBK1,BLK,NTRK1,SIK3,TAOK
1,CAMK2G,CLK1,HIPK2,MAP3K7,CSNK1A1,ULK1,MYLK,NUAK2,GAK,PKN2,PRKD3,EPHA8,EPHA5,PKN1,CSK,EPHA2,EPHB1,CSF1R,PRKCE,ITK,CAMKK2,EIF2AK4,ULK3,MATK,TYK2,FER,NTRK2,AAK1,NLK,MAST1,SIK2,MAP2K7,GRK4,ROCK1,PHKG1,P
LK2,RPS6KA2,RPS6KA6,MAP4K1,PDGFRB,BCR,CSNK1E,MAP3K11,MAP2K6,MAP2K4,MAP3K20,HUNK,CDK16,PHKG2,MAP3K9,CSNK1A1L,ZAP70,CDK15,CAMK2A,IRAK1,PRKCQ,CSNK1D,NPM1,CDK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Atypical 
protein kinase group","Other protein kinase group","CAMK protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase JakA family","CMGC protein kinas
e CDK family","STE protein kinase STE20 family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","TKL p
rotein kinase STKR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family","AGC protein kinase DMPK family","TKL protein kinase LRRK family","STE protein kinase STE11 family
","STE protein kinase STE7 family","Atypical protein kinase RIO family","Other protein kinase ULK family","Other protein kinase NAK family","Tyrosine protein kinase Ack family","Tyrosine protein kinas
e Tec family","Tyrosine protein kinase Fak family","AGC protein kinase YANK family","Other protein kinase WEE family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Tie family","CMGC pr
otein kinase SRPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Fer family","TKL protein kinase IRAK family","Tyrosine protein kinase Syk family","Other protein kinase NEK fami
ly","AGC protein kinase RSK family","TKL protein kinase MLK family","CAMK protein kinase CAMK1 family","TKL protein kinase RIPK family","CAMK protein kinase unique family","CAMK protein kinase DCAMK1 
family","AGC protein kinase GRK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Trk family","Other protein kinase TLK family","CAMK protein kinase RAD53 family","Other protein kinas
e NKF4 family","Other protein kinase PEK family","Other protein kinase PLK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Alk family","AGC protein kinase PKC family","Tyrosine prot
ein kinase Ret family","CAMK protein kinase TSSK family","Other protein kinase IKK family","CAMK protein kinase CAMK2 family","CK1 protein kinase CK1 family","CAMK protein kinase MLCK family","AGC pro
tein kinase PKN family","CAMK protein kinase PKD family","Tyrosine protein kinase Csk family","Other protein kinase CAMKK family","AGC protein kinase MAST family","CAMK protein kinase PHk family","Aty
pical protein kinase BCR family","CMGC protein kinase PFTAIRE","STE protein kinase SLK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKA subfamily","TKL protein kinase STKR Type 1 sub
family","STE protein kinase MSN subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase TAO subfamily","STE protein kinase NinaC subfamily","AGC pro
tein kinase CRIK subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase YSK subfamily","STE protein kinase MEKK
2","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LZK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase
 NIM1 subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase CHK1 subfamily","Tyrosine protein kinase Srm","Other protein kinase HRI","Other protein kinase Nek11","Other protein kinase WE
E1","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase ERK5","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein
 kinase AMPK subfamily","STE protein kinase FRAY subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase PKC eta subf
amily","Other protein kinase Meta subfamily","Other protein kinase GCN2 subfamily","CMGC protein kinase nmo subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","CMGC protein kina
se TAIRE subfamily","CK1 protein kinase CK1-a","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1","TK: Tyrosine kinase","TKL: Tyrosine kinase-like
","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","DMPK family","STE7 family","RIO family","Other protein kinases","YANK family","STE11 family","SRPK family","RSK family","CAMK1 fam
ily","CAMK-unique family","DCAMKL family","G protein-coupled receptor kinases (GRKs)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family","Type I 
PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","CASK family","Vaccina related kinase (VRK) family",
"Testis specific kinase (TSSK) family","CAMK2 family","Casein kinase 1 (CK1) family","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","Protein kinase D (PKD) family","MAST fam
ily","Phosphorylase kinase (PHK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","TAIRE subfamily","SLK subfamily","
PAKA subfamily","MSN subfamily","Rho kinase","Leucine-rich repeat kinase (LRRK) family","STE20 subfamily","RIO1 subfamily","TAO subfamily","NinaC subfamily","Other DMPK family kinases","Unc-51-like ki
nase (ULK) family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","WEE family","CDK7 subfamily","YSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","KHS su
bfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","p70 subfamily","Receptor interacting protein kinase (RIPK) family","Opsin/rhodopsin kinases","HIPK subfamily","NIM1 subfamily","
QIK subfamily","Tousled-like kinase (TLK) family","CHK1 subfamily","Other-unique family","NKF4 family","PEK family","Polo-like kinase (PLK) family","Receptor serine/threonine kinase (RSTK) family","ER
K subfamily","GEK subfamily","Delta subfamily","IKK family","AMPK subfamily","FRAY subfamily","NuaK subfamily","RSK subfamily","Eta subfamily","CAMKK family","NAK family","nmo subfamily","GRK4 subfami
ly","HUNK subfamily","CDK1 subfamily","Type XIII RTKs: Ephrin receptor family","Janus kinase (JakA) family","LZK subfamily","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor fam
ily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Ack f
amily","Tec family","Fak family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","F
er family","Syk family","Type VII RTKs: Neurotrophin receptor/Trk family","Other PEK family kinases","Type II receptor serine/threonine kinases","HH498 subfamily","Type XIV RTKs: RET","TAK1 subfamily"
,"Csk family","Meta subfamily","GCN2 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Signal Transduction",Disease,"Cellular responses to external stimuli","Metabolism of RNA",Metabolism,"Immune System","Neuronal System","Extracellular matrix orga
nization","Programmed Cell Death",Hemostasis,"Circadian Clock","Gene expression (Transcription)","DNA Repair","Muscle contraction",Autophagy,"Vesicle-mediated transport","Nervous system development",M
itotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","Cellular responses to stress","Signaling by GPCR","Signaling by Non-Receptor Tyrosine Kinases","rRNA processing","Diseases of sign
al transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chem
ical Synapses","Cell Cycle Checkpoints","Non-integrin membrane-ECM interactions","Innate Immune System",Apoptosis,"Cell surface interactions at the vascular wall","Intracellular signaling by second me
ssengers","MTOR signalling","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by TGFB family members","Cardiac conduction","MAPK family signaling cascades",Macroautophagy,"
Membrane Trafficking","Adaptive Immune System","Signaling by Hedgehog","Signaling by WNT","Metabolism of carbohydrates","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by NTRKs","HIV
 Infection","Leishmania infection","Signaling by Insulin receptor","Cellular Senescence","GPCR downstream signalling","Signaling by PTK6","rRNA processing in the nucleus and cytosol","Signaling by KIT
 in disease","RHO GTPase Effectors","Phospholipid metabolism","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","G2/M Checkpoints","Toll-like Receptor Casca
des","Signaling by VEGF","Apoptotic execution phase","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","mTORC1-mediated signalling","Mitotic G2-G2/M phases","Signaling by PDGFR in dise
ase","Neutrophil degranulation","Fc epsilon receptor (FCERI) signaling","Generic Transcription Pathway","Homology Directed Repair","Signaling by MST1","Response of EIF2AK1 (HRI) to heme deficiency","S
ignaling by BMP","Ion homeostasis","DAG and IP3 signaling","MAPK1/MAPK3 signaling","M Phase","Signaling by WNT in cancer","Selective autophagy","trans-Golgi Network Vesicle Budding","Sphingolipid meta
bolism","Oncogenic MAPK signaling","Fcgamma receptor (FCGR) dependent phagocytosis","TCR signaling","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by ERBB2","In
terferon Signaling","Signaling by SCF-KIT","Clathrin-mediated endocytosis","Beta-catenin independent WNT signaling","Glycogen metabolism","Signaling by FGFR in disease","EPH-Ephrin signaling","G1 Phas
e","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Parasite infection","Insulin receptor signalling cascade","Oxidative Stress Induced Senescence","G alpha (q) signalling events","Sema
phorin interactions","PTK6 promotes HIF1A stabilization","Major pathway of rRNA processing in the nucleolus and cytosol","Drug resistance of KIT mutants","RHO GTPases activate CIT","PI Metabolism","Le
ishmania parasite growth and survival","Interleukin-2 family signaling","Activation of NMDA receptors and postsynaptic events","G2/M DNA damage checkpoint","HIV Life Cycle","Toll Like Receptor 5 (TLR5
) Cascade","VEGFA-VEGFR2 Pathway","Toll Like Receptor 2 (TLR2) Cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Apoptotic cleavage of cellular proteins","APC/C-mediated degradation of cell
 cycle proteins","Negative regulation of the PI3K/AKT network","G2/M Transition","Signaling by ROBO receptors","Drug resistance of PDGFR mutants","G alpha (i) signalling events","FCERI mediated Ca+2 m
obilization","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","PTK6 Down-
Regulation","CaM pathway","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","RAF/MAP kinase cascade","Mitotic Metaphase and Anaphase","PTEN Regulation","Transcriptional regulation by RUNX1","Signa
ling by AMER1 mutants",Mitophagy,"RHO GTPases activate PAKs","Golgi Associated Vesicle Biogenesis","RHO GTPases activate PKNs","Sphingolipid de novo biosynthesis","Signaling by RAS mutants","Transcrip
tional Regulation by VENTX","Role of phospholipids in phagocytosis","Generation of second messenger molecules","Downregulation of ERBB2 signaling","Interferon alpha/beta signaling","Cargo recognition 
for clathrin-mediated endocytosis","Ca2+ pathway","Glycogen breakdown (glycogenolysis)","Signaling by FGFR1 in disease","EPHA-mediated growth cone collapse","Cyclin D associated events in G1","Signall
ing to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","EPHB-mediated forward signaling","IRS-mediated signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","Synthesis of PIPs at the plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Interl
eukin-2 signaling","Post NMDA receptor activation events","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Late Phase of HIV Life Cycle","Ephrin signaling","MyD88 cascade initiated on
 plasma membrane","CRMPs in Sema3A signaling","Toll Like Receptor TLR6:TLR2 Cascade","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AK
T Signaling","Cyclin A/B1/B2 associated events during G2/M transition","Role of ABL in ROBO-SLIT signaling","Imatinib-resistant PDGFR mutants","Visual phototransduction","Activated NTRK3 signals throu
gh PI3K","Regulation of TP53 Activity","Signalling to ERK5","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Centrosome maturation","Calmodulin induced events","MyD88-independen
t TLR4 cascade","Assembly and cell surface presentation of NMDA receptors","Mitotic Anaphase","Interleukin-15 signaling","Regulation of PTEN stability and activity","RUNX1 regulates transcription of g
enes involved in BCR signaling","Truncations of AMER1 destabilize the destruction complex","Receptor Mediated Mitophagy","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated ge
nes KLK2 and KLK3","Signaling downstream of RAS mutants","Regulation of IFNA signaling","Activation of TRKA receptors","FGFR1 mutant receptor activation","Signalling to RAS","Nef and signal transducti
on","FCGR3A-mediated phagocytosis","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Sema4D induced cell migration and growth-cone collaps
e","Prolonged ERK activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Transcr
iption of the HIV genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","APC/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Regula
tion of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organi
zation from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Separation of Sister Chromatids","CREB1 phosphorylation through NMDA receptor-mediated activation
 of RAS signaling","Activation of AMPK downstream of NMDARs","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Acetylation","Signal
ing by cytosolic FGFR1 fusion mutants","p38MAPK events","Frs2-mediated activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation","activated TAK1 mediates p38 MAPK activation","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degrada
tion","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated 
by TBK1/IKK epsilon","Initiation of Nuclear Envelope (NE) Reformation","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor","TRAF6-mediated induction of TAK1 complex with
in TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","RSK activation","PI5P Regulates TP53 Acetylation","Tat-mediated elongation of the HIV-1 transcr
ipt","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{ABL1,BCR,CAMK1D,CAMK2G,CDK2,FRK,FYN,HCK,LYN,MAP2K1,MAP2K2,MAP3K2,MAP4K5,SRC,STK10,STK24,STK4,TNK2,TXK}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor","SRC inhibitor"}

> <synonyms>
{FT-0656231,FT0656231,S1014,Bosutinib,380843-75-4,380843754,SKI-606,SKI606,"Bosutinib (SKI-606)","Bosutinib (SKI606)","SKI 606",BOSULIF,UNII-5018V4AEZ0,UNII5018V4AEZ0,"BOSUTINIB ISOMER 1",CHEMBL288441
,CHEBI:39112,5018V4AEZ0,SKI-606),SKI606),MFCD07367846,SK-606,SK606,"Bosutinib (USAN)","Bosutinib (USAN:INN)",NCGC002,T0152,B1709,SY-Bosutinib,bosutinib,BOSUTINIB}

> <pdid>
PD004099

> <targets>
{Multi Kinase Inhibitors (Abl,Src),ABL,SRC,Autophagy,Bcr-Abl,Src}

> <classes>
{Bcr-Abl inhibitor,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5328940}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    3.8919   -4.7570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.4696   -5.4919    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.2368   -5.1800    0.0000 C   0  0
   -5.6857   -4.7918    0.0000 N   0  0
   -5.2974   -3.3429    0.0000 C   0  0
   -6.9811   -5.5374    0.0000 C   0  0
   -8.2796   -4.7848    0.0000 C   0  0
   -8.2803   -3.2848    0.0000 C   0  0
   -9.5796   -2.5353    0.0000 C   0  0
  -10.8784   -3.2858    0.0000 C   0  0
  -10.8778   -4.7858    0.0000 C   0  0
   -9.5785   -5.5353    0.0000 C   0  0
   -6.9827   -7.0382    0.0000 C   0  0
   -5.6859   -7.7923    0.0000 C   0  0
   -5.6905   -9.2923    0.0000 C   0  0
   -6.9919  -10.0383    0.0000 C   0  0
   -8.2886   -9.2843    0.0000 C   0  0
   -8.2840   -7.7843    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 30 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 11 43  1  0
M  CHG  2  20   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18405

> <plate>
PLATE 006

> <well>
N9

> <supplier_cmpd_name>
Azelnidipine

> <ctcr_id>
4451

> <supplier_cmpd_id>
T0121

> <smiles>
CC(C)OC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC3CN(C3)C(c4ccccc4)c5ccccc5)N

> <pd_targets>
{KMT2A,MEN1,RORC,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor","Ion channel",Reader,"Nuclear receptor","Voltage-gated ion channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","N
uclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","RNA Polymerase II Transcription","Nervous system development","Generic Transcription Pathway","Axon guidance","Transcriptional regulation by
 RUNX3","NCAM signaling for neurite out-growth","RUNX3 Regulates Immune Response and Cell Migration","NCAM1 interactions"}

> <broad_targets>
{CACNA1C}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Azelnidipine,123524-52-7,123524527,CS-905,CS905,RS-9054,RS9054,MFCD00865803,NCGC00167436-01,NCGC0016743601,NCGC00167436-02,NCGC0016743602,Calblock,DSSTox_CID_120,DSSToxCID120,DSSTox-CID-120,"DSSTox C
ID 120",DSSTox_RID_75382,DSSToxRID75382,DSSTox-RID-75382,"DSSTox RID 75382",DSSTox_GSID_20120,DSSToxGSID20120,DSSTox-GSID-20120,"DSSTox GSID 20120","Azelnidipine (INN)","CS 905",CAS-123524-52-7,CAS123
524527,"CCRIS 8650",C33H34N4O6,"Calblock (TN)",ACMC-20a64r,ACMC20a64r,T0121,S3053}

> <pdid>
PD008993

> <targets>
{"Calcium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{65948}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -5.1893   -7.5079    0.0000 N   0  0
   -3.8884   -8.2564    0.0000 C   0  0
   -2.5907   -7.5041    0.0000 O   0  0
   -3.8853   -9.7573    0.0000 C   0  0
   -2.6718  -10.6170    0.0000 C   0  0
   -3.1352  -12.0436    0.0000 N   0  0
   -4.6352  -12.0437    0.0000 C   0  0
   -5.5184  -13.2540    0.0000 N   0  0
   -7.0107  -13.0950    0.0000 C   0  0
   -7.8967  -14.3055    0.0000 N   0  0
   -9.3879  -14.1435    0.0000 C   0  0
  -10.2738  -15.3540    0.0000 C   0  0
   -9.9933  -12.7711    0.0000 N   0  0
   -9.1074  -11.5606    0.0000 C   0  0
   -7.6162  -11.7226    0.0000 C   0  0
   -9.7131  -10.1875    0.0000 N   0  0
  -11.2042  -10.0231    0.0000 C   0  0
  -11.8074   -8.6498    0.0000 C   0  0
  -10.9196   -7.4407    0.0000 N   0  0
  -11.5203   -6.0653    0.0000 C   0  0
  -10.6303   -4.8569    0.0000 C   0  0
  -11.2307   -3.4822    0.0000 O   0  0
   -9.4286   -7.6050    0.0000 C   0  0
   -8.8254   -8.9784    0.0000 C   0  0
   -5.0988  -10.6171    0.0000 S   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 32  1  0
 23 41  1  0
 41 20  1  0
 16 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18406

> <plate>
PLATE 006

> <well>
N10

> <supplier_cmpd_name>
UM-164

> <ctcr_id>
12347

> <supplier_cmpd_id>
T4597

> <smiles>
FC(F)(F)c1cccc(c1)C(=O)Nc5cc(NC(=O)c4cnc(Nc2nc(C)nc(c2)N3CCN(CCO)CC3)s4)c(C)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M16,UM-164,UM164,903564-48-7,903564487,DAS-DFGO-II,DASDFGOII,SCHEMBL1704785,BDBM185671,BCP29207,EX-A1882,EXA1882,s8706,"UM 164","UM164,","UM 164;UM-164","UM 164;UM164",CCG-264693,CCG264693,"UM-164,",
HY-112182,HY112182,CS-0043628,CS0043628,"UM-164 trifluoroacetate salt, >=98 (HPLC)","UM164 trifluoroacetate salt, >=98 (HPLC)",T4597}

> <pdid>
PD088197

> <targets>
{c-Src,p38¦Á,p38¦Â,Autophagy,p38 MAPK,Src}

> <classes>
{Angiogenesis,MAPK,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11714353}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
   -5.2089    5.9859    0.0000 F   0  0
   -5.1992    2.9855    0.0000 S   0  0
   -6.5006    3.7314    0.0000 O   0  0
   -6.4960    2.2316    0.0000 O   0  0
   -5.1950    1.4847    0.0000 N   0  0
   -6.4921    0.7298    0.0000 C   0  0
   -7.7923    1.4779    0.0000 C   0  0
   -9.0903    0.7261    0.0000 C   0  0
   -9.0882   -0.7739    0.0000 C   0  0
   -7.7881   -1.5221    0.0000 C   0  0
   -6.4901   -0.7702    0.0000 C   0  0
   -5.1900   -1.5184    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18407

> <plate>
PLATE 006

> <well>
N11

> <supplier_cmpd_name>
ABT-639

> <ctcr_id>
11782

> <supplier_cmpd_id>
T3703

> <smiles>
C1C[C@@H]2CN(CCN2C1)C(=O)c1cc(c(cc1Cl)F)S(=O)(=O)Nc1ccccc1F

> <pd_targets>
{CACNA1H,CACNA1G,CACNA1I}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{BT63,ABT-639,ABT639,1235560-28-7,1235560287,"ABT 639",UNII-0G7D0CQ88I,UNII0G7D0CQ88I,0G7D0CQ88I,CHEMBL3589557,"ABT-639 free base","ABT639 free base",SCHEMBL400073,GTPL7721,CHEMBL3590674,BCP17732,EX-A
1021,EXA1021,BDBM50095309,MFCD29924737,AKOS030526344,ZINC113741875,CS-5515,CS5515,DB15055,SB19105,BS-15039,BS15039,HY-197,HY197,T3703}

> <pdid>
PD046641

> <targets>
{Calcium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46851313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 13 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18408

> <plate>
PLATE 006

> <well>
N12

> <supplier_cmpd_name>
Vemurafenib

> <ctcr_id>
503

> <supplier_cmpd_id>
T2382

> <smiles>
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F

> <pd_targets>
{BRAF,MAP2K1,MAP2K2,ARAF,CHRM1,RAF1,KDR,CHRM3,MAP3K20,CHRM2,FECH,KRAS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TKL protein kinase group","STE protein kinas
e group","Monoamine receptor","TK protein kinase group","TKL protein kinase RAF family","STE protein kinase STE7 family","Acetylcholine receptor","Tyrosine protein kinase VEGFR family","TKL protein ki
nase MLK family","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.6.5.2 Small monomeric GTPases","Receptor kinases","Acetylcholine receptors (muscarinic)","RAS subfamily","TKL: Tyrosine kinase
-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamil
y"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GP
CR","MAPK family signaling cascades","Metabolism of porphyrins","Transmission across Chemical Synapses","Signaling by NTRKs","Oncogenic MAPK signaling","GPCR ligand binding","MAPK1/MAPK3 signaling","S
ignaling by VEGF","Heme biosynthesis","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","R
AF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Signalling to ERKs","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Negati
ve regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Prolonged ERK activation events","Muscarinic acetylcholine receptors","Negative feedback reg
ulation of MAPK pathway","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Vemurafenib,918504-65-1,918504651,PLX4032,Zelboraf,1029872-54-5,1029872545,PLX-4032,RG7204,"PLX 4032","RG 7204","Vemurafenib (PLX4032, RG7204)",RO5185426,"RO 5185426",UNII-207SMY3FQT,UNII207SMY3FQT,"
Vemurafenib (PLX4032)",RG-7204,207SMY3FQT,CHEBI:63637,MFCD18074504,NSC761431,Ve,T2382,761431,S1267,"NSC 761431",vemurafenib}

> <pdid>
PD003414

> <targets>
{Raf,"B-RafV600E kinase Inhibitor",Autophagy}

> <classes>
{BRAF inhibitor,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{42611257}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.3131   -0.6260    0.0000 C   0  0
   -1.5036    1.8660    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18409

> <plate>
PLATE 006

> <well>
N13

> <supplier_cmpd_name>
Trimethadione

> <ctcr_id>
4256

> <supplier_cmpd_id>
T0283

> <smiles>
CN1C(=O)OC(C)(C)C1=O

> <pd_targets>
{LMNA,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Mitotic,"Nervous system development","M Phase","Axon guidance","Mitotic Metaphase and Anaphase","NCAM signaling for neurite out-growth","Mitotic Anaphase","NCAM1 
interactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"oxazolidine antiepileptic"}

> <synonyms>
{RESTW51,trimethadione,127-48-0,127480,Tridione,Troxidone,Trimetadione,Trimethadion,Trimetin,Absentol,Convenixa,Convexina,Epidione,Petidion,Petimalin,Tioxanona,Tridilona,Trimedal,Trimethin,Trioxanona,
Absetil,Epixal,Petidon,Petilep,Ptimal,Tridion,Edion,Minoalev,T0283,Prestw-515,Trimethadione}

> <pdid>
PD000389

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5576}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2997    3.7504    0.0000 N   0  0
    1.3021    5.2504    0.0000 C   0  0
    2.6024    5.9984    0.0000 C   0  0
    3.9002    5.2463    0.0000 N   0  0
    3.8978    3.7463    0.0000 C   0  0
    2.5976    2.9984    0.0000 C   0  0
    5.2027    5.9920    0.0000 C   0  0
    5.2077    7.4920    0.0000 O   0  0
    6.5002    5.2377    0.0000 N   0  0
    7.8027    5.9834    0.0000 C   0  0
    9.1006    5.2313    0.0000 C   0  0
   10.4008    5.9793    0.0000 C   0  0
   10.4032    7.4793    0.0000 C   0  0
   11.7026    8.2303    0.0000 O   0  0
   11.7029    9.7311    0.0000 C   0  0
   13.0016   10.4817    0.0000 C   0  0
   10.4038   10.4809    0.0000 C   0  0
    9.1054    8.2313    0.0000 C   0  0
    7.8051    7.4834    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 41 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18410

> <plate>
PLATE 006

> <well>
N14

> <supplier_cmpd_name>
Tandutinib

> <ctcr_id>
4148

> <supplier_cmpd_id>
T1667

> <smiles>
COc1cc2c(cc1OCCCN3CCCCC3)ncnc2N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

> <pd_targets>
{EGFR,CDK16,CLK1,NTRK1,PDGFRA,AURKC,PDGFRB,KIT,FLT3,ACVR1,STK10,HIPK4,PLK4,SRC,IRAK1,EPHB6,IRAK3,GAK,CDK7,KDR,SLK,CLK3,MERTK,MAP4K5,FLT4,FLT1,DDR1,AURKB,NTRK2,NTRK3,CLK4,CSF1R,LCK,DDR2,MAP2K5,CDKL2,AX
L,FGFR1,FGFR2,FGFR3,FGFR4,CLK2,MAP3K19,ITK,PDGFD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","Tyrosin
e protein kinase EGFR family","CMGC protein kinase CDK family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR fa
mily","TKL protein kinase STKR family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","Other protein kinase PLK family","Tyrosine protein kinase Src family","TKL protein kinase IR
AK family","Other protein kinase NAK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase DDR family","STE protein kinase STE7 family","CMGC pro
tein kinase CDKL family","Tyrosine protein kinase FGFR family","STE protein kinase STE11 family","Tyrosine protein kinase Tec family","CMGC protein kinase TAIRE subfamily","TKL protein kinase STKR1","
STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","CLK family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated ki
nase (DYRK) family","STE7 family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","TAIRE subfamily","Aurora kinase (Aur) family","Receptor serine/threonine kinase (RSTK
) family","SLK subfamily","HIPK subfamily","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Numb-associated kinase (NAK
) family","CDK7 subfamily","KHS subfamily","STE20 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Src family","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","
Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Tec family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Cell Cycle","Developmental Biology","Vesicle-mediated transport",Hemostasis,"Extracellular matrix organization","Gene expression (Transcription)","Signa
ling by GPCR","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","Innate Immune 
System",Mitotic,"Nervous system development","Membrane Trafficking","Infectious disease","Cell surface interactions at the vascular wall","Non-integrin membrane-ECM interactions","RNA Polymerase II Tr
anscription","Adaptive Immune System","GPCR downstream signalling","Signaling by NTRKs","Signaling by PDGFR in disease","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by Insul
in receptor","Neutrophil degranulation","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Axon guidance","trans-Golgi Network Vesicle Budding","HIV Infection","Signaling by VEGF","M Phase","Gene
ric Transcription Pathway","TCR signaling","Signaling by PDGF","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT netwo
rk","Drug resistance of KIT mutants","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling","Toll Like Receptor 2 (TLR2) Cascade","Golgi A
ssociated Vesicle Biogenesis","HIV Life Cycle","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Mitotic Metaphase and Anaphase","Signaling by NTRK3 (TRKC)","Transcriptional Regulation by VE
NTX","Host Interactions of HIV factors","Generation of second messenger molecules","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Imatinib-resistant PDGFR mutants",PI5P,"PP2A
 and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Centrosome maturation","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signaling
","Toll Like Receptor TLR6:TLR2 Cascade","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Mitotic Anaphase","Activation of TR
KA receptors","Activated NTRK3 signals through PI3K","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERK5","EGFR Transactivation by Gastrin","Prolonged ERK activation ev
ents","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Signalling to RAS","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma m
embrane","Transcription of the HIV genome","Separation of Sister Chromatids","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin ad
apters","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","p38MAPK events","activated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Nef Mediated CD4 Down-regulatio
n","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFD,PDGFRB}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Tandutinib,387867-13-2,387867132,MLN-518,MLN518,CT53518,"Tandutinib (MLN518)","MLN 518","CT 53518",UNII-E1IO3ICJ9A,UNIIE1IO3ICJ9A,CT-53518,E1IO3ICJ9A,CHEMBL124660,CHEBI:90237,MLN-0518,MLN0518,MFCD099
54147,NCGC00241097-01,NCGC0024109701,D06005,DSSTox_CID_28873,DSSToxCID28873,DSSTox-CID-28873,"DSSTox CID 28873",DSSTox_RID_83142,DSSToxRID83142,DSSTox-RID-83142,"DSSTox RID 83142",DSST,T1667,S1043,tan
dutinib,TANDUTINIB}

> <pdid>
PD003630

> <targets>
{FLT-3,KIT,PDGFR,FLT3,Apoptosis,c-Kit}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3038522}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    9.0983   -0.7689    0.0000 C   0  0
    7.7972   -1.5154    0.0000 O   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5937   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4836   -8.2663    0.0000 C   0  0
   -6.4784   -9.7663    0.0000 C   0  0
   -5.1768  -10.5118    0.0000 C   0  0
   -3.8804   -9.7573    0.0000 C   0  0
   -3.8856   -8.2573    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 12 36  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18411

> <plate>
PLATE 006

> <well>
N15

> <supplier_cmpd_name>
Cilnidipine

> <ctcr_id>
4318

> <supplier_cmpd_id>
T0388

> <smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC\C=C\c3ccccc3)C

> <pd_targets>
{RORC,CACNA1C,CACNA1D,CACNA1S,HTT,KMT2A,MEN1,CACNA1B,FTL,CACNA1F,CACNA1A,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Unclassified protein","Epigenetic regulator","Nuclear receptor","Voltage-gated ion channel",Reader,"Nuclear hormone receptor subfamily 1","Voltage-gated calcium 
channel",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Voltage-gated ion channels","1F. Retinoic acid-related orphans","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Vesicle-mediated transport","Developmental Biology","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Membrane Traffickin
g","Nervous system development","Generic Transcription Pathway","Presynaptic depolarization and calcium channel opening","trans-Golgi Network Vesicle Budding","Axon guidance","Transcriptional regulati
on by RUNX3","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogenesis","NCAM signaling for neurite out-growth","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MEC
P2 expression and activity","NCAM1 interactions"}

> <broad_targets>
{CACNA1B}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{cilnidipine,132203-70-4,132203704,Cinalong,FRC-8653,FRC8653,Siscard,Atelec,"FRC 8653",CHEBI:31399,UNII-4LNU2SU262,UNII4LNU2SU262,4LNU2SU262,UNII-S85436ZG85,UNIIS85436ZG85,"Cilnidipine, 99",MFCD008658
53,S85436ZG85,"Cilnidipine (INN)",NCGC00162150-01,NCGC0016215001,Cinaldipine,DSSTox_CID_26309,DSSToxCID26309,DSSTox-CID-26309,"DSSTox CID 26309",DSSTox_RID_81,DSSToxRID81,DSSTox-RID-81,"DSSTox RID 81"
,T0388,Prestw-1376,Cilnidipine}

> <pdid>
PD000109

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5282138}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -1.3034   -3.7547    0.0000 C   0  0
    0.0488   -3.7791    0.0000 C   0  0
    0.7466   -4.8860    0.0000 N   0  0
    0.4044   -6.4977    0.0000 C   0  0
   -1.0330   -6.5013    0.0000 C   0  0
   -0.5907   -4.9503    0.0000 C   0  0
    1.1704   -4.4619    0.0000 C   0  0
    2.3234   -4.6798    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.5492   -0.8815    0.0000 N   0  0
   -7.5504   -1.9974    0.0000 C   0  0
   -9.0504   -1.9998    0.0000 C   0  0
   -9.7983   -3.3000    0.0000 C   0  0
   -9.0462   -4.5979    0.0000 C   0  0
   -7.5462   -4.5955    0.0000 C   0  0
   -6.7983   -3.2953    0.0000 C   0  0
   -5.3323   -2.9815    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20  5  1  0
 20 21  2  0
 21  2  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18412

> <plate>
PLATE 006

> <well>
N16

> <supplier_cmpd_name>
CHIR-124

> <ctcr_id>
6676

> <supplier_cmpd_id>
T6350

> <smiles>
Clc1ccc2NC(=O)C(=C(NC3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5

> <pd_targets>
{CHEK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHEK1}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{HIR12,SCHEMBL15105373,HMS3656F13,FT-0771009,FT0771009,T6350,S2683,CHIR-124}

> <pdid>
PD005860

> <targets>
{Chk}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{135674135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 48  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -3.9027    2.2457    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
  -15.5984    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
  -11.6963   -0.7689    0.0000 C   0  0
  -12.9931   -1.5231    0.0000 C   0  0
  -12.9884   -3.0231    0.0000 C   0  0
  -11.6870   -3.7690    0.0000 C   0  0
  -10.3903   -3.0150    0.0000 C   0  0
  -10.3950   -1.5150    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5925    6.0081    0.0000 N   0  3
    2.5879    7.5081    0.0000 O   0  0
    3.8940    5.2624    0.0000 O   0  5
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8926    3.7566    0.0000 C   0  0
    6.3982    1.8699    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 35 39  1  0
 39 40  2  0
 39 41  1  0
  3 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
M  CHG  2  39   1  41  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18413

> <plate>
PLATE 006

> <well>
N17

> <supplier_cmpd_name>
Lercanidipine hydrochloride

> <ctcr_id>
11258

> <supplier_cmpd_id>
T6874

> <smiles>
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)c1cc(ccc1)[N+](=O)[O-])C(=O)OC.Cl

> <pd_targets>
{RORC,MTOR,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNG1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Nuclear receptor",Kinase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Protein Kinase","Voltage-gated calcium channel","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"
}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","RUNX3 Regulates Immune 
Response and Cell Migration","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CACNA2D1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Lercanidipine hydrochloride",132866-11-6,132866116,"Lercanidipine HCl",Cardiovasc,Corifeo,Carmen,Lercadip,Lerzam,Lercan,"Lercanidipine (hydrochloride)","Lercanidipine hydrochloride hemihydrate",Rec-
15/2375,Rec15/2375,Lercapin,Lercaton,Lerkamen,R,T6874}

> <pdid>
PD009976

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{157917}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4811    5.2598    0.0000 N   0  0
   -5.1777    6.0039    0.0000 C   0  0
   -3.8826    5.2472    0.0000 O   0  0
   -5.1695    7.5047    0.0000 N   0  0
   -3.8661    8.2488    0.0000 C   0  0
   -3.7179    9.7286    0.0000 C   0  0
   -2.2486   10.0303    0.0000 C   0  0
   -1.5076    8.7261    0.0000 O   0  0
   -2.5190    7.6184    0.0000 N   0  0
   -1.6297   11.3948    0.0000 C   0  0
   -0.1369   11.5408    0.0000 C   0  0
   -0.7567   10.1750    0.0000 C   0  0
   -2.5027   12.6156    0.0000 C   0  0
   -1.8831   13.9817    0.0000 F   0  0
   -3.9956   12.4696    0.0000 F   0  0
   -3.3758   13.8354    0.0000 F   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 15 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18414

> <plate>
PLATE 006

> <well>
N18

> <supplier_cmpd_name>
CEP-32496

> <ctcr_id>
6980

> <supplier_cmpd_id>
T2070

> <smiles>
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC

> <pd_targets>
{BRAF,CYP2C19,SMO,RAF1,ABL1,MAP2K1,EGFR,JAK2,KDR,PDGFRB,EPHA2,MET,CSF1R,KIT,MAP2K2,LCK,RET}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Smoothened receptor (frizzled family GPCR)","TKL protein 
kinase group","Cytochrome P450 family 2C","TK protein kinase group","STE protein kinase group","TKL protein kinase RAF family","Cytochrome P450 2C19","Tyrosine protein kinase Abl family","STE protein 
kinase STE7 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase E
ph family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","Class Frizzled GPCRs","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","RAF family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine k
inases (RTKs)","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Src family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Organelle biogenesis and maintenance",Disease,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Biolog
ical oxidations","Cilium Assembly","MAPK family signaling cascades","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Nervous system development","RNA Po
lymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NTRKs","Phase I - Functionalization of compounds","Cargo trafficking to the 
periciliary membrane","MAPK1/MAPK3 signaling","Leishmania infection","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by VEGF","PIP3 activates AKT signaling","Axon guidan
ce","Generic Transcription Pathway","Signaling by KIT in disease","HIV Infection","Signaling by NTRK1 (TRKA)","Cytochrome P450 - arranged by substrate type","BBSome-mediated cargo-targeting to cilium"
,"RAF/MAP kinase cascade","Parasite infection","G alpha (q) signalling events","G1 Phase","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","Semaphorin intera
ctions","Transcriptional Regulation by VENTX","Drug resistance of KIT mutants","Host Interactions of HIV factors","RET signaling","Signalling to ERKs",Xenobiotics,"Negative regulation of MAPK pathway"
,"Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","
EPHA-mediated growth cone collapse","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Prolonged ERK activation events"
,"CYP2E1 reactions","Negative feedback regulation of MAPK pathway","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Nef-m
ediates down modulation of cell surface receptors by recruiting them to clathrin adapters","ARMS-mediated activation","Frs2-mediated activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{EP3249,CEP-32496,CEP32496,1188910-76-0,1188910760,Agerafenib,"CEP 32496",RXDX-105,RXDX105,UNII-78I4VEX88N,UNII78I4VEX88N,"1188910-76-0 (free base)","1188910760 (free base)",78I4VEX88N,CHEMBL2029988,"
RXDX-105 (CEP-32496)","RXDX105 (CEP32496)","Rxdx 105","CEP-32496 free base","CEP32496 free base","CEP-32496 (free base)","CEP32496 (free base)",GTPL7880,SCHEMBL1015932,HMS3653J1,T2070,S8015}

> <pdid>
PD010266

> <targets>
{Raf,CSF-1R}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{56846693}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 23  0  0  0  0            999 V2000
    9.3738    0.3293    0.0000 Sr  0  2
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.6394    0.8543    0.0000 N   0  0
   -3.7533   -0.1515    0.0000 C   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -6.2949   -0.6960    0.0000 O   0  0
   -5.3913    1.2870    0.0000 O   0  5
   -2.9571    2.3211    0.0000 C   0  0
   -4.3859    2.7804    0.0000 C   0  0
   -4.7034    4.2464    0.0000 O   0  0
   -5.1267    2.1086    0.0000 O   0  5
    0.0000    2.7742    0.0000 C   0  0
    0.0000    4.2742    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  5
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    3.1202   -2.0921    0.0000 O   0  5
    6.8738    0.3293    0.0000 Sr  0  2
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  3  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  6   1   2  11  -1  15  -1  21  -1  24  -1  25   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18415

> <plate>
PLATE 006

> <well>
N19

> <supplier_cmpd_name>
Strontium ranelate

> <ctcr_id>
11117

> <supplier_cmpd_id>
T1641

> <smiles>
[Sr+2].c1(c(c(c(s1)N(CC(=O)[O-])CC(=O)[O-])C#N)CC(=O)[O-])C(=O)[O-].[Sr+2]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Strontium ranelate",135459-87-9,135459879,Protelos,"Distrontium renelate",Protos,Osseor,UNII-04NQ160FRU,UNII04NQ160FRU,"Ranelic acid distrontium salt","Ranelic acid strontium salt",04NQ160FRU,S-1291
1,S12911,"S 12911","S 12911-2","S 129112","Activate As34777G5",C12H6N2O8S.2Sr,T1641}

> <pdid>

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6918182}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.1914   -0.6794    0.0000 S   0  0
  -13.7279    0.7471    0.0000 C   0  0
  -12.2279    0.7472    0.0000 C   0  0
  -11.7644   -0.6794    0.0000 N   0  0
  -11.3458    1.9613    0.0000 C   0  0
  -11.8503    3.3687    0.0000 C   0  0
  -10.8798    4.5124    0.0000 C   0  0
   -9.4040    4.2438    0.0000 C   0  0
   -8.8987    2.8315    0.0000 N   0  0
   -9.8692    1.6877    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 23 36  2  0
 36 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18416

> <plate>
PLATE 006

> <well>
N20

> <supplier_cmpd_name>
Masitinib

> <ctcr_id>
1175

> <supplier_cmpd_id>
T2609

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3

> <pd_targets>
{EPHA8,LYN,ABL1,PDGFRA,KIT,FYN,DDR1,YES1,CSF1R,FGR,EGFR,PDGFRB,EPHA3,SRC,BLK,ERBB2,DDR2,LCK,BRAF,PIM3,HCK,PIM1,MAP3K20,ABL2,RIOK2,FRK,FGFR3,FGFR1,FGFR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein 
kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family
","CAMK protein kinase PIM family","TKL protein kinase MLK family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase SrcA","TKL protein kinase MLK sub
family","Atypical protein kinase RIO2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","PIM 
family","RIO family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","RAF family","Mixed Lineage Kinase (MLK) family","RIO2 subfamily","Type XIII RTKs: Ephrin receptor famil
y","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","MLK s
ubfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Extracellular matrix organization","Gene expression (Transcription)","Signal Transduction","Metabolism of RNA","Nervous system development","Infectious disease","Dise
ases of signal transduction by growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","RNA Polymerase II Transcription","Signaling by GPCR","Intracellular signaling by
 second messengers","Signaling by Receptor Tyrosine Kinases","rRNA processing","Axon guidance","Leishmania infection","Signaling by PDGFR in disease","Signaling by KIT in disease","HIV Infection","Gen
eric Transcription Pathway","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","FLT3 signaling in disease","rRNA processing in the nucleus and cytosol","Signaling by FGFR
 in disease","EPH-Ephrin signaling","Leishmania parasite growth and survival","Parasite infection","Drug resistance of PDGFR mutants","Drug resistance of KIT mutants","Host Interactions of HIV factors
","Transcriptional Regulation by VENTX","G alpha (q) signalling events","Negative regulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Semaphorin inte
ractions","Signaling by FLT3 ITD and TKD mutants","Signaling by ROBO receptors","Major pathway of rRNA processing in the nucleolus and cytosol","PTEN Regulation","Signaling by FGFR3 in disease","Signa
ling by FGFR1 in disease","Signaling by FGFR2 in disease","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania phagocytosis","Imatinib-
resistant PDGFR mutants","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regula
te PI3K/AKT Signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","STAT5 activation downstream of FLT3 ITD mutants","Role 
of ABL in ROBO-SLIT signaling","Regulation of PTEN stability and activity","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","FCGR3A-me
diated IL10 synthesis","FCGR3A-mediated phagocytosis","Nef and signal transduction","EGFR Transactivation by Gastrin","Signalling to RAS","Sema4D induced cell migration and growth-cone collapse","Nef-
mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Prolonged ERK activation events","FGFR3 mutant receptor activation","Signaling by activated point mutants o
f FGFR1","Activated point mutants of FGFR2","p38MAPK events","Nef Mediated CD4 Down-regulation","ARMS-mediated activation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR3,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor"}

> <synonyms>
{s1064,ZINC34177219,AKOS005146325,Masitinib,790299-79-5,790299795,"790299 79 5",AB1010,Masatinib,"Masitinib (AB1010)",AB-1010,"AB 1010",Masivet,UNII-M59NC4E26P,UNIIM59NC4E26P,"UNII M59NC4E26P","Masiti
nib (INN)",M59NC4E26P,CHEMBL1908391,CHEBI:63450,MFCD09954132,C28H30N6OS,"Kinavet CA-1","Kinavet CA1","Kinavet CA 1",Mastinib,G65,Mas,T2609,S1064,masitinib,Masitinib(AB1010),MASITINIB}

> <pdid>
PD003354

> <targets>
{"c-Kit | VEGFR-PDGFR",c-Kit,FGFR,PDGFR,Apoptosis,FAK,Src}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10074640}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    8.9970   -4.5059    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8982   -0.7550    0.0000 C   0  0
    5.1971   -1.5054    0.0000 C   0  0
    6.4964   -0.7559    0.0000 C   0  0
    6.4970    0.7441    0.0000 C   0  0
    5.1982    1.4946    0.0000 C   0  0
    3.8989    0.7451    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18417

> <plate>
PLATE 006

> <well>
N21

> <supplier_cmpd_name>
Fendiline hydrochloride

> <ctcr_id>
11306

> <supplier_cmpd_id>
T0327

> <smiles>
Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1

> <pd_targets>
{CALM,LUXR,GPR55,FFP,ALDH1A1,NPSR1,RORC,ALOX12,KMT2A,MEN1,AMPC,ALOX15,HTT,CYP3A4,HTR2B,CASR,CACNA1C,CYP2C19,LMNA,CYP2D6,CYP1A2}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Membrane receptor",Enzyme,"Epigenetic regulator","Ion channel","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Nuclear receptor",Reade
r,Hydrolase,"Cytochrome P450","Family C G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nuclear hormone receptor s
ubfamily 1",Bromodomain,"Cytochrome P450 family 3","Ion receptor (family C GPCR)","Voltage-gated calcium channel","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)",
"Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Calcium sensing receptor","Lysophosphatidylinositol receptor","Neuropeptide receptor","Nuclear hormone 
receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Serotonin receptor","Other nuclear protein","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome 
P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","Neuro
peptide S receptor","1F. Retinoic acid-related orphans",Lipoxygenases,"CYP3 family","5-Hydroxytryptamine receptors","Calcium-sensing receptor","Voltage-gated calcium channels","Class A Orphans","CYP2 
family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Developmental Biology","Signaling by GPCR","Biological oxidations","Infectious disease","RNA Polymerase II Transcription","
Metabolism of lipids","Nervous system development","GPCR downstream signalling","Phase I - Functionalization of compounds","Leishmania infection","Generic Transcription Pathway","Biosynthesis of speci
alized proresolving mediators (SPMs)","GPCR ligand binding","Axon guidance","G alpha (i) signalling events","Ethanol oxidation","Leishmania parasite growth and survival","Transcriptional regulation by
 RUNX3","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Anti
-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity","Biosyn
thesis of maresins","Amine ligand-binding receptors","NCAM1 interactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Biosynthesis of maresin-like SPMs","Serotonin receptors","Cell Cycle",Mitotic,"M Phase","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase"
,Xenobiotics,"Mitotic Anaphase","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{HTR2B}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Fendiline hydrochloride",13636-18-5,13636185,"Fendiline HCl","Fendiline (hydrochloride)","3,3-diphenyl-N-(1-phenylethyl)propan-1-amine hydrochloride","3,3diphenylN(1phenylethyl)propan1amine hydrochl
oride",MLS000069570,NCGC00094891-01,NCGC0009489101,SMR000058827,DSSTox_CID_25860,DSSToxCID25860,DSSTox-CID-25860,"DSSTox CID 25860",DSSTox_RID_81180,DSSToxRID81180,DSSTox-RID-81180,"DSSTox RID 81180",
DSSTox_GSID,DSSToxGSID,DSSTox-GSID,"DSSTox GSID",T0327}

> <pdid>
PD009076

> <targets>
{Calcium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5702162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4410    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 C   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -9.0936   -2.2671    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  3  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 11 32  1  0
 32 33  2  0
 33  8  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18418

> <plate>
PLATE 006

> <well>
N22

> <supplier_cmpd_name>
SGI-7079

> <ctcr_id>
11978

> <supplier_cmpd_id>
T6982

> <smiles>
CN1CCN(CC1)c1ccc(Nc2nc3c(c(C)c[nH]3)c(n2)c2cc(CC#N)ccc2)cc1F

> <pd_targets>
{AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GI707,SGI-7079,SGI7079,1239875-86-5,1239875865,CHEMBL3809908,SCHEMBL3032802,BCP21014,EX-A1513,EXA1513,"SGI 7079; SGI707",BDBM50172076,s7847,ZINC143157631,ACN-052936,ACN052936,CCG-269290,CCG269290,CS-
5607,CS5607,AC-31429,AC31429,HY-12964,HY12964,LS-15137,LS15137,DS-002524,DS002524,T6982}

> <pdid>
PD071555

> <targets>
{VEGFR,Met,RET,FLT3,Yes,AXL,Mer,"TAM Receptor"}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46870258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8620    2.2727    0.0000 C   0  0
    2.5631    1.5224    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -7.7942   -3.0001    0.0000 C   0  0
   -9.0932   -3.7501    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -6.0001    0.0000 C   0  0
   -7.7942   -7.5001    0.0000 O   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
  -10.3923   -3.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
 25 26  1  0
 26 15  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 31  1  1
 30 32  1  0
 32  9  1  0
 32 33  1  1
 33  5  1  0
 19 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18419

> <plate>
PLATE 006

> <well>
O3

> <supplier_cmpd_name>
Pristimerin

> <ctcr_id>
3220

> <supplier_cmpd_id>
T4S1050

> <smiles>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pristimerin,1258-84-0,1258840,Celastrol-methylether,Celastrolmethylether,Pristimerine,GNF-PF-476,GNFPF476,UNII-28ZK7PR57S,UNII28ZK7PR57S,CHEBI:8416,"Celastrol methyl ester",28ZK7PR57S,MFCD01711331,C3
0H40O4,Spectrum_001558,Spectrum001558,Spectrum-001558,"Spectrum 001558",SpecPlus_000649,SpecPlus000649,SpecPlus-000649,"SpecPlus 000649",Spectrum2_000546,Spectrum2000546,Spectrum2-000546,"Spectrum2 00
0546",Spectrum3_001651,Spectrum3001651,Spectrum3-001651,"Spectrum3 001651",Spectrum4_001681,Spectrum4001681,Spectrum4-001681,"Spectrum4 001681",Spectru,T4S1050,1504181,PRISTIMERIN}

> <pdid>
PD021183

> <targets>
{}

> <classes>
{antineoplastic,antiinflammatory}

> <pubchem_cids>
{159516}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.2989  -12.7506    0.0000 N   0  0
    1.2989  -14.2506    0.0000 C   0  0
   -0.0001  -15.0006    0.0000 C   0  0
   -1.2992  -14.2507    0.0000 C   0  0
   -1.2992  -12.7507    0.0000 N   0  0
   -2.5988  -15.0010    0.0000 C   0  0
   -2.6013  -16.5011    0.0000 C   0  0
   -3.9015  -17.2490    0.0000 C   0  0
   -5.1994  -16.4970    0.0000 C   0  0
   -5.1970  -14.9970    0.0000 N   0  0
   -3.8968  -14.2490    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 30 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18420

> <plate>
PLATE 006

> <well>
O4

> <supplier_cmpd_name>
Mocetinostat

> <ctcr_id>
5444

> <supplier_cmpd_id>
T2512

> <smiles>
Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2

> <pd_targets>
{HDAC1,HDAC2,HDAC3,HDAC8,NCOR2,HDAC11,HDAC6,CYP3A4,NCOR1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,"Cytochrome P450","Histone deacetylase","Cytochrome P450 family 3","HDAC class I","HDAC class IV","HDAC class IIb","Cytochrome P450 family 3A","Cytochrome P450 3A
4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","3.5.1.- Histone deacetylases (HDACs)","CYP3 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle",Metabolism,"Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor rece
ptors and second messengers","Metabolism of lipids","Disorders of Nervous System Development","Generic Transcription Pathway","M Phase","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized pro
resolving mediators (SPMs)","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Do
main Mutants","RUNX2 regulates bone development","Biosynthesis of maresins","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability 
to the NCoR/SMRT complex","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HDAC1,HDAC11,HDAC2,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Mocetinostat,726169-73-9,726169739,MGCD0103,MGCD-0103,"MGCD 0103","Mocetinostat (MGCD0103)",N-(2-aminophenyl)-4-(((4-pyridin-3-ylpyrimidin-2-yl)amino)methyl)benzamide,N(2aminophenyl)4(((4pyridin3ylpy
rimidin2yl)amino)methyl)benzamide,UNII-A6GWB8T96J,UNIIA6GWB8T96J,"MG 0103","Mocetinostat (MGCD0103, MG0103)",A6GWB8T96J,"Mocetinostat (MGC",T2512,S1122}

> <pdid>
PD011124

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9865515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3011   -0.7502    0.0000 O   0  0
    1.3000    0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 Na  0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18421

> <plate>
PLATE 006

> <well>
O5

> <supplier_cmpd_name>
Sodium houttuyfonate

> <ctcr_id>
12348

> <supplier_cmpd_id>
T3603

> <smiles>
S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium lauryl sulfoacetate",1847-58-1,1847581,Lathanol,"Lathanol LAL","Nacconol LAL","Acetic acid, sulfo-, 1-dodecyl ester, sodium salt","Acetic acid, sulfo, 1dodecyl ester, sodium salt",UNII-D0Y70F
2B9J,UNIID0Y70F2B9J,"Sodium 2-(dodecyloxy)-2-oxoethane-1-sulphonate","Sodium 2(dodecyloxy)2oxoethane1sulphonate","Sulfoacetic acid dodecyl ester S-sod","Sulfoacetic acid dodecyl ester Ssod",T3603,"Sod
ium houttuyfonate"}

> <pdid>

> <targets>
{MAPKs,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{23668827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   11.3933    0.3689    0.0000 H   0  3
    8.8933    0.3689    0.0000 O   0  0
    6.3933    0.3689    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.8010    2.9932    0.0000 O   0  0
   -9.0971    0.7409    0.0000 N   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6975    0.7386    0.0000 C   0  0
  -12.9965    1.4886    0.0000 C   0  0
  -12.9966    2.9886    0.0000 C   0  0
  -11.6976    3.7386    0.0000 C   0  0
  -10.3985    2.9887    0.0000 C   0  0
  -14.2948    3.7417    0.0000 C   0  0
  -15.5951    2.9939    0.0000 O   0  0
  -14.2927    5.2425    0.0000 N   0  0
  -15.5902    5.9951    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 13  1  0
 33 34  2  0
 34 10  1  0
M  CHG  2   1   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18422

> <plate>
PLATE 006

> <well>
O6

> <supplier_cmpd_name>
Givinostat hydrochloride monohydrate

> <ctcr_id>
6543

> <supplier_cmpd_id>
T6279

> <smiles>
[H+].O.[Cl-].CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1

> <pd_targets>
{HDAC9,HDAC6,HDAC2,HDAC5,HDAC4,HDAC3,HDAC7,HDAC8,HDAC1,HD1B}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa","HDAC class IIb","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Disorders of Developmental
 Biology",Mitotic,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Disorders of Nervous System Development","M Phase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcript
ional regulation by RUNX2","Transcriptional Regulation by TP53","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 re
gulates bone development","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Activity throug
h Acetylation","RUNX2 regulates chondrocyte maturation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Separation of Sister Chromatids","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{732302-99-7,732302997,"Givinostat Hydrochloride Hydrate","ITF2357 (Givinostat)","Givinostat hydrochloride monohydrate","Givinostat HCl hydrate","Givinostat (ITF2357)","732302-99-7 (HCl hydrate)","732
302997 (HCl hydrate)","Givinostat (hydrochloride monohydrate)",C15H14,T6279,S2170}

> <pdid>
PD046520

> <targets>
{HDAC}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9804991,52914048}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 27 26  1  1
 27  5  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18423

> <plate>
PLATE 006

> <well>
O7

> <supplier_cmpd_name>
Loganin

> <ctcr_id>
194

> <supplier_cmpd_id>
T2759

> <smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Loganin,18524-94-2,18524942,Loganoside,UNII-H7WJ16Q93C,UNIIH7WJ16Q93C,CHEBI:15771,C17H26O10,H7WJ16Q93C,7-Hydroxy-6-desoxyverbenalin,7Hydroxy6desoxyverbenalin,Meliatin,"EINECS 242-398-0","EINECS 24239
80",Spectrum_001503,Spectrum001503,Spectrum-001503,"Spectrum 001503",SpecPlus_000563,SpecPlus000563,SpecPlus-000563,"SpecPlus 000563",Spectrum2_001637,Spectrum2001637,Spectrum2-001637,"Spectrum2 00163
7",Spectrum3_001875,Spectrum3001875,Spectrum3-001875,"Spectrum3 001875",Spectrum4_001914,Spectrum4001914,Spectrum4-001914,"Spectrum4 001914",Spectrum5_000628,Spectrum5000628,Spectrum5-000628,"Spectrum
5 000628",a,T2759,1504066,LOGANIN}

> <pdid>
PD011955

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{87691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0  2  0  0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.4763   -3.7706    0.0000 N   0  0
    8.3882   -3.0713    0.0000 Cl  0  0
    5.8882   -3.0713    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5 12  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18424

> <plate>
PLATE 006

> <well>
O8

> <supplier_cmpd_name>
Methyl L-histidinate dihydrochloride

> <ctcr_id>
11644

> <supplier_cmpd_id>
T3937

> <smiles>
COC(=O)[C@H](Cc1cnc[nH]1)N.Cl.Cl

> <pd_targets>
{HDC}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Decarboxylases}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Histidine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{38987,7389-87-9,7389879,H-His-OMe.2HCl,HHisOMe.2HCl,"L-Histidine methyl ester dihydrochloride","LHistidine methyl ester dihydrochloride","Methyl L-histidinate dihydrochloride","Methyl Lhistidinate di
hydrochloride","L-Histidine, methyl ester, dihydrochloride","LHistidine, methyl ester, dihydrochloride","(S)-Methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride","(S)Methyl 2amino3(1Himidazo
l4yl)propanoate dihydrochloride",MFCD00012701,(S)-METHYL,(S)METHYL,T3937}

> <pdid>
PD045349

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{2723645}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    1.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18425

> <plate>
PLATE 006

> <well>
O9

> <supplier_cmpd_name>
Parthenolide

> <ctcr_id>
8275

> <supplier_cmpd_id>
T2140

> <smiles>
OC(=O)CCCCCCCCCCCCCCCC#C

> <pd_targets>
{CYP2D6,CYP2C19,CYP2C9,MAPT,CYP1A2,HSD17B10,CYP4F2,LEF}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Cytochrome P450",Oxidoreductase,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 4","Metallo protease","Cytochrome P450 family 
2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 4F","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 
1A1","Cytochrome P450 4F2","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family","CYP4 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Infectious disease","Phase I - Functionalization of c
ompounds","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate typ
e","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins",Xenobiotics,"Post NMDA receptor activation events",Eicosanoids,"CYP2E1 reactions","Activation of AMPK 
downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7OCTADECYNOIC ACI","17-octadecynoic acid","17octadecynoic acid",34450-18-5,34450185,"Octadec-17-ynoic acid","Octadec17ynoic acid","Alkynyl Stearic Acid",17-ODYA,17ODYA,MFCD00077382,17-OCTADECYNOICAC
ID,17OCTADECYNOICACID,SR-01000597622,SR01000597622,Tocris-0607,Tocris0607,"17-octadecyn-1-oic acid","17octadecyn1oic acid",CBiol_001996,CBiol001996,CBiol-001996,"CBiol 001996",BSPBio_001367,BSPBio0013
67,BSPBio-001367,"BSPBio 001367",KBioGR_000087,KBioGR000087,KBioGR-000087,"KBioGR 000087",KBioSS_000087,KBioSS000087,KBioSS-000087,"KBioSS 000087",SC,90270,parthenolide}

> <pdid>
PD020042

> <targets>
{Apoptosis,Autophagy,Mitophagy,NF-ºB}

> <classes>
{Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{1449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 N   0  0
   10.3927    6.0005    0.0000 C   0  0
   10.3952    7.5005    0.0000 O   0  0
   11.6914    5.2482    0.0000 C   0  0
   12.9927    5.9960    0.0000 C   0  0
   14.2914    5.2438    0.0000 C   0  0
   15.5930    5.9893    0.0000 C   0  0
   16.8895    5.2348    0.0000 N   0  0
   16.8843    3.7348    0.0000 C   0  0
   15.5827    2.9893    0.0000 C   0  0
   14.2863    3.7437    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18426

> <plate>
PLATE 006

> <well>
O10

> <supplier_cmpd_name>
Chidamide

> <ctcr_id>
11196

> <supplier_cmpd_id>
T2025

> <smiles>
Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)cc(F)cc1

> <pd_targets>
{KCNH2,HDAC1,HDAC6,HDAC2,HDAC10,HDAC11,HDAC3,HDAC4,HDAC5,HDAC7,HDAC8,HDAC9,NCOR1,NCOR2,NAMPT}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Voltage-gated ion channel",Eraser,"Potassium channels","Histone deacetylase","Voltage-gated potassium channel","HDAC class I","HDAC class IIb",Enzyme,"HDAC class
 IV"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Chromatin modifying enzymes","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Gene expression (Transcription)","Cardiac conduction","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth f
actor receptors and second messengers","Phase 3 - rapid repolarisation","Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive development
al disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","RUNX2 regu
lates bone development","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation",
"Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Cell Cycle",Metabolism,Mitotic,"Metabolism of vitamins and cofactors","M Phase","Metabolism 
of water-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Nicotinate metabolism","Mitotic Anaphase","Nicotinamide salvaging","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Chidamide,743420-02-2,743420022,HDAC-IN-7,HDACIN7,1883690-47-8,1883690478,CHEMBL4087968,UNII-462284YV3M,UNII462284YV3M,462284YV3M,Tucidinostat(Chidamide),"Tucidinostat (Chidamide)",SCHEMBL8057949,AOB
6858,EX-A2209,EXA2209,"Chidamide; CS055; HBI-8000","Chidamide; CS055; HBI8000",1671AH,BDBM50242817,HBI-8000;CS-055,HBI8000;CS055,MFCD1838212,T2025}

> <pdid>
PD021168

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9800555}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -3.8097    4.8584    0.0000 C   0  0  1  0  0  0
   -5.1182    4.1249    0.0000 C   0  0  1  0  0  0
   -6.4076    4.8912    0.0000 C   0  0  2  0  0  0
   -6.3887    6.3911    0.0000 C   0  0  1  0  0  0
   -5.0803    7.1246    0.0000 C   0  0  2  0  0  0
   -3.7908    6.3583    0.0000 O   0  0
   -5.0644    8.6254    0.0000 C   0  0
   -6.3549    9.3899    0.0000 O   0  0
   -7.6781    7.1575    0.0000 O   0  0
   -7.7161    4.1577    0.0000 O   0  0
   -5.1309    3.1249    0.0000 O   0  0
   -2.5211    4.0890    0.0000 O   0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 C   0  0  2  0  0  0
   -1.2794    0.3176    0.0000 C   0  0  1  0  0  0
   -2.5904   -0.4113    0.0000 O   0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -4.7109    2.3731    0.0000 O   0  0
   -5.1882   -0.3695    0.0000 C   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0  1  0  0  0
    3.9712   -1.2285    0.0000 C   0  0
    1.3541   -1.1967    0.0000 C   0  0
    0.4922   -0.6898    0.0000 O   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
    0.0556    2.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 15 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 37  1  0
 42 43  1  0
 43 34  1  0
 43 44  1  0
 44 45  2  3
 46 45  1  1
 46 25  1  0
 46 33  1  0
 43 47  1  1
 47 48  1  0
 48 37  1  0
 40 49  1  0
 40 50  1  0
 36 51  1  1
 34 52  1  6
 33 53  1  1
 25 54  1  1
 14 55  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18427

> <plate>
PLATE 006

> <well>
O11

> <supplier_cmpd_name>
Saikosaponin A

> <ctcr_id>
11162

> <supplier_cmpd_id>
T2768

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)C)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Saikosaponin A",20736-09-8,20736098,UNII-09O6CAG7JV,UNII09O6CAG7JV,09O6CAG7JV,CHEBI:8996,SCHEMBL179964,CHEMBL3542194,DTXSID00942951,HMS3886G06,HY-N0246,HYN0246,s5466,AKOS015896720,"saikosaponin a fr
om bupleurum falcatnum",ZINC245205019,CCG-270464,CCG270464,CS-0008277,CS0008277,N1885,C08975,Q,T3913,T2768,"Saikosaponin D"}

> <pdid>
PD056216

> <targets>
{NF-¦ÊB,Bacterial,Estrogen Receptor/ERR,NF-ºB,STAT}

> <classes>
{NF-¦ªb,Anti-infection,JAK/STAT Signaling,NF-ºB,Others,Stem Cell/Wnt}

> <pubchem_cids>
{167928}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 18  0  0  0  0            999 V2000
   20.5999    1.5017    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
   10.3007    0.0004    0.0000 C   0  0
   11.5999    0.7500    0.0000 C   0  0
   12.8999    0.0000    0.0000 C   0  0
   14.1999    0.7500    0.0000 C   0  0
   15.4999    0.0000    0.0000 C   0  0
   16.7999    0.7500    0.0000 C   0  0
   18.0992    0.0004    0.0000 C   0  0
   14.2030    2.2508    0.0000 C   0  0
   12.9053    3.0031    0.0000 O   0  5
   15.5031    2.9990    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18428

> <plate>
PLATE 006

> <well>
O12

> <supplier_cmpd_name>
Divalproex Sodium

> <ctcr_id>
5678

> <supplier_cmpd_id>
T6474

> <smiles>
[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIVALPROEX SODIUM",76584-70-8,76584708,"Valproate semisodium",Epival,Depakote,"Sodium divalproate","Abbott 50711",Valdisoval,"Valproato semisodico",Delepsine,"Semisodium Valproate",Sprinkle,Valcote,
Valparin,Epilex,"Valproate semisodique","Sodium hydrogen d",T6474,S1703,"Divalproex Sodium"}

> <pdid>

> <targets>
{Others,Autophagy}

> <classes>
{Ubiquitin}

> <pubchem_cids>
{23663956,22227467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -3.8097    4.8584    0.0000 C   0  0  1  0  0  0
   -5.1182    4.1249    0.0000 C   0  0  1  0  0  0
   -6.4076    4.8912    0.0000 C   0  0  2  0  0  0
   -6.3887    6.3911    0.0000 C   0  0  1  0  0  0
   -5.0803    7.1246    0.0000 C   0  0  2  0  0  0
   -3.7908    6.3583    0.0000 O   0  0
   -5.0644    8.6254    0.0000 C   0  0
   -6.3549    9.3899    0.0000 O   0  0
   -7.6781    7.1575    0.0000 O   0  0
   -7.7161    4.1577    0.0000 O   0  0
   -5.1309    3.1249    0.0000 O   0  0
   -2.5211    4.0890    0.0000 O   0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 C   0  0  2  0  0  0
   -1.2794    0.3176    0.0000 C   0  0  1  0  0  0
   -2.5904   -0.4113    0.0000 O   0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -4.7109    2.3731    0.0000 O   0  0
   -5.1882   -0.3695    0.0000 C   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0  1  0  0  0
    3.9712   -1.2285    0.0000 C   0  0
    1.3541   -1.1967    0.0000 C   0  0
    0.4922   -0.6898    0.0000 O   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
    0.0556    2.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 15 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 37  1  0
 42 43  1  0
 43 34  1  0
 43 44  1  0
 44 45  2  3
 46 45  1  1
 46 25  1  0
 46 33  1  0
 43 47  1  1
 47 48  1  0
 48 37  1  0
 40 49  1  0
 40 50  1  0
 36 51  1  1
 34 52  1  6
 33 53  1  1
 25 54  1  1
 14 55  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18429

> <plate>
PLATE 006

> <well>
O13

> <supplier_cmpd_name>
Saikosaponin D

> <ctcr_id>
11162

> <supplier_cmpd_id>
T3913

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)C)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Saikosaponin A",20736-09-8,20736098,UNII-09O6CAG7JV,UNII09O6CAG7JV,09O6CAG7JV,CHEBI:8996,SCHEMBL179964,CHEMBL3542194,DTXSID00942951,HMS3886G06,HY-N0246,HYN0246,s5466,AKOS015896720,"saikosaponin a fr
om bupleurum falcatnum",ZINC245205019,CCG-270464,CCG270464,CS-0008277,CS0008277,N1885,C08975,Q,T3913,T2768,"Saikosaponin D"}

> <pdid>
PD056216

> <targets>
{NF-¦ÊB,Bacterial,Estrogen Receptor/ERR,NF-ºB,STAT}

> <classes>
{NF-¦ªb,Anti-infection,JAK/STAT Signaling,NF-ºB,Others,Stem Cell/Wnt}

> <pubchem_cids>
{167928}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8074   -5.7196    0.0000 O   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 O   0  0
    8.5638   -7.0091    0.0000 C   0  0
    9.3184   -8.3055    0.0000 C   0  0
   10.8184   -8.3003    0.0000 C   0  0
   11.5638   -6.9986    0.0000 C   0  0
   10.8093   -5.7022    0.0000 C   0  0
    9.3093   -5.7074    0.0000 C   0  0
   13.0647   -6.9903    0.0000 C   0  0
   13.8214   -8.2854    0.0000 O   0  0
   13.8087   -5.6869    0.0000 N   0  0
   15.3087   -5.6786    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18430

> <plate>
PLATE 006

> <well>
O14

> <supplier_cmpd_name>
PCI-24781

> <ctcr_id>
1209

> <supplier_cmpd_id>
T0431

> <smiles>
CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc3ccc(cc3)C(=O)NO

> <pd_targets>
{HDAC8,HDAC10,HDAC6,HDAC1,HDAC3,HDAC2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIb"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Disorders of Devel
opmental Biology","M Phase","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Disorders of Nervous System Development","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Doma
in Mutants in Cancer","Transcriptional regulation by RUNX2","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain
 Mutants","RUNX2 regulates bone development","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Separation of Sister Chromatids","RUNX2 regulates osteoblast differentiation","
Loss of MECP2 binding ability to 5mC-DNA","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC2,HDAC3,HDAC6}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{CI2478,ABEXINOSTAT,PCI-24781,PCI24781,783355-60-2,783355602,CRA-024781,CRA024781,"PCI 24781",CRA-02478,CRA02478,"CRA 024781","Abexinostat (PCI-24781)","Abexinostat (PCI24781)",UNII-IYO470654U,UNIIIYO
470654U,"PCI-24781 (CRA-024781)","PCI24781 (CRA024781)",IYO470654U,S78454,"CRA 24781","Abexinostat (USAN:INN)","Abexinostat (USAN)",Abe,T0431,S1090,"PCI-24781 (Abexinostat)"}

> <pdid>
PD011147

> <targets>
{"HDAC Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{11749858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4856   -5.2740    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -4.9928   -1.7666    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -6.4614   -1.4696    0.0000 C   0  0  2  0  0  0
   -5.9842   -2.8916    0.0000 C   0  0
   -6.9418   -0.0477    0.0000 C   0  0
   -5.9514    1.0799    0.0000 C   0  0
   -6.4318    2.5017    0.0000 C   0  0
   -5.4414    3.6293    0.0000 C   0  0
   -5.9215    5.0504    0.0000 C   0  0
   -4.4608    3.4332    0.0000 C   0  0
   -7.4552   -2.5943    0.0000 O   0  0
   -8.9263   -2.2969    0.0000 C   0  0  1  0  0  0
   -9.9212   -3.4195    0.0000 C   0  0  1  0  0  0
  -11.3908   -3.1194    0.0000 C   0  0  2  0  0  0
  -11.8657   -1.6965    0.0000 C   0  0  1  0  0  0
  -10.8709   -0.5738    0.0000 C   0  0  2  0  0  0
   -9.4012   -0.8740    0.0000 O   0  0
  -11.3489    0.8488    0.0000 C   0  0
  -12.8190    1.1469    0.0000 O   0  0
  -13.3353   -1.3963    0.0000 O   0  0
  -12.3856   -4.2420    0.0000 O   0  0
   -9.4464   -4.8424    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  6
 27 26  1  1
 27 23  1  0
 27 28  1  0
 28 29  1  0
 20 29  1  6
 28 30  1  6
 26 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 31 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  1
 46 47  1  0
 43 48  1  6
 42 49  1  1
 41 50  1  6
 23 51  1  1
 21 52  1  6
 19 53  1  6
 16 54  1  6
 15 55  1  0
 15 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18431

> <plate>
PLATE 006

> <well>
O15

> <supplier_cmpd_name>
Ginsenoside Rg1

> <ctcr_id>
11890

> <supplier_cmpd_id>
T2777

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)(
C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside RG1",22427-39-0,22427390,"Panaxoside A","Sanchinoside C1","Panaxoside Rg1","Ginsenoside A2","Sanchinoside Rg1",UNII-PJ788634QY,UNIIPJ788634QY,"(20S)-ginsenoside Rg1","(20S)ginsenoside Rg
1",CHEBI:67987,PJ788634QY,MFCD00210293,"Ginsenoside g1",CHEMBL501637,"Panaxoside A;",T2777,"Ginsenoside Rg1"}

> <pdid>
PD012059

> <targets>
{Amyloid-¦Â,NF-¦ÊB}

> <classes>
{Neuroscience,NF-¦ÊB}

> <pubchem_cids>
{441923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   19.1799   -8.3901    0.0000 C   0  0
   18.3019   -7.1739    0.0000 C   0  0
   18.9166   -5.8056    0.0000 C   0  0
   16.8087   -7.3253    0.0000 C   0  0
   16.1941   -8.6936    0.0000 O   0  0
   15.9303   -6.1084    0.0000 S   0  0
   14.4371   -6.2598    0.0000 C   0  0
   13.5586   -5.0430    0.0000 C   0  0
   12.0654   -5.1944    0.0000 C   0  0
   11.1870   -3.9775    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.7075   -4.4318    0.0000 O   0  0
    6.4437   -1.8466    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18432

> <plate>
PLATE 006

> <well>
O16

> <supplier_cmpd_name>
PTACH

> <ctcr_id>
11474

> <supplier_cmpd_id>
T3199

> <smiles>
CC(C)C(=O)SCCCCCCC(=O)Nc1nc(cs1)c1ccccc1

> <pd_targets>
{STX1,RORC}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTACH,848354-66-5,848354665,"NCH 51",NCH-51,NCH51,"Cpd 51","S-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)heptyl) 2-methylpropanethioate","S(7Oxo7((4phenylthiazol2yl)amino)heptyl) 2methylpropanethioate","S
-(7-Oxo-7-((4-phenylthiazol-2-yl)amino)-heptyl) 2-methylpropanethioate",MFCD08705329,"S-(6-(4-Phenyl-2-thiazolylcarbamoyl)hexyl) th","S(6(4Phenyl2thiazolylcarbamoyl)hexyl) th",T3199}

> <pdid>
PD040455

> <targets>
{HDAC}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{11395181}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18433

> <plate>
PLATE 006

> <well>
O17

> <supplier_cmpd_name>
Tyloxapol

> <ctcr_id>
4194

> <supplier_cmpd_id>
T0307

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{adrenergic agonist,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.5107   -8.7634    0.0000 C   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1348   -9.7939    0.0000 C   0  0
    0.4681  -11.1674    0.0000 O   0  0
   -1.6267   -9.6297    0.0000 N   0  0
   -2.5151  -10.8383    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  4 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18434

> <plate>
PLATE 006

> <well>
O18

> <supplier_cmpd_name>
MC1568

> <ctcr_id>
7138

> <supplier_cmpd_id>
T2023

> <smiles>
Cn1cc(\C=C\C(=O)c2cccc(F)c2)cc1\C=C\C(=O)NO

> <pd_targets>
{HDA106,HD1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{852475-26-4,852475264,HDAC-IN-1,HDACIN1,"MC 1568",1239610-44-6,1239610446,CHEMBL191089,cc-402,cc402,MLS006011094,SCHEMBL14974121,SCHEMBL14974122,CHEBI:95072,GTPL11121,DTXSID40464187,BCPP000170,ABP000
149,BDBM50166164,MFCD16875423,s1484,ZINC13643576,AKOS024457966,BCP9000898,CCG-267627,CCG267627,T2023,S1484,MC1568}

> <pdid>
PD011171

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{11381449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -6.4988   -5.2492    0.0000 O   0  0
   -5.1999   -5.9994    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
  5 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18435

> <plate>
PLATE 006

> <well>
O19

> <supplier_cmpd_name>
Velutin

> <ctcr_id>
12349

> <supplier_cmpd_id>
T3816

> <smiles>
COc1cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)OC)O

> <pd_targets>
{MAPK10,MAPK14}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","JNK subfamily","p38 subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Velutin,25739-41-7,25739417,UNII-CT1Q4E0I0W,UNIICT1Q4E0I0W,"Flavoyadorigenin B",5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one,5hydroxy2(4hydroxy3methoxyphenyl)7methoxychromen4one,CT1
Q4E0I0W,"Luteolin 7,3'-dimethyl ether","Luteolin 7,3'dimethyl ether","4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methyoxyphenyl)-7-methoxy-","4H1Benzopyran4one, 5hydroxy2(4hydroxy3methyoxyphenyl)
7methoxy",CHEMBL508,T3816}

> <pdid>
PD065071

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{5464381}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6041    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
   10.3545   -6.7227    0.0000 C   0  0
   11.8233   -6.4180    0.0000 N   0  0
   12.8215   -7.5376    0.0000 C   0  0
   12.3511   -8.9619    0.0000 C   0  0
   10.8823   -9.2667    0.0000 C   0  0
    9.8841   -8.1471    0.0000 N   0  0
   13.3476  -10.0842    0.0000 C   0  0
   14.8168   -9.7820    0.0000 O   0  0
   12.8748  -11.5086    0.0000 N   0  0
   13.8708  -12.6303    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18436

> <plate>
PLATE 006

> <well>
O20

> <supplier_cmpd_name>
Quisinostat

> <ctcr_id>
3828

> <supplier_cmpd_id>
T6055

> <smiles>
Cn1cc(CNCC2CCN(CC2)c3ncc(cn3)C(=O)NO)c4ccccc14

> <pd_targets>
{HDAC1,HDAC5,HDAC6,HDAC8,HDAC9,HDAC7,HDAC10,HDAC11,HDAC3,HDAC4,HDAC2,NCOR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I","HDAC class IIa","HDAC class IIb","HDAC class IV"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Trans
cription",Mitotic,"Disorders of Nervous System Development","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","M Phase","Pervasive developmental disorders","Signaling by NOTCH1 HD+PEST D
omain Mutants in Cancer","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Constitutive Signalin
g by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone development","Mitotic Anaphase","Regulation of TP53 Activity","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast different
iation","Separation of Sister Chromatids","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates chondrocyte maturation","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MDM2}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{NJ2648158,QUISINOSTAT,875320-29-9,875320299,JNJ-26481585,JNJ26481585,UNII-9BJ85K1J8S,UNII9BJ85K1J8S,"JNJ 26481585",9BJ85K1J8S,"Quisinostat (JNJ-26481585)","Quisinostat (JNJ26481585)","JNJ 26481585 di
hydrochloride","Quisinostat (USAN:INN)",GOK,"Quisinostat (USAN/INN)",MLS006011096,GTPL7503,SCHEMBL2360460,T6055,S1096,Quisinostat}

> <pdid>
PD011142

> <targets>
{HDAC Inhibitors,Apoptosis,Autophagy,HDAC}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11538455}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27  3  1  0
 27 28  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18437

> <plate>
PLATE 006

> <well>
O21

> <supplier_cmpd_name>
Polydatin

> <ctcr_id>
5940

> <supplier_cmpd_id>
T3427

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{Polydatin,Piceid,65914-17-2,65914172,"65914 17 2",Trans-Piceid,TransPiceid,"Trans Piceid",27208-80-6,27208806,"27208 80 6","3,4,5-Trihydroxystilbene-3-beta-monoglucoside","3,4,5Trihydroxystilbene3bet
amonoglucoside",3,4,"5 Trihydroxystilbene 3 beta",S2391,SAM001246720,Quercetin(Sophoretin),CPD000466371}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl",Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{5281718}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   15.4421   -5.0414    0.0000 C   0  0
   13.9500   -5.1959    0.0000 N   0  0
   12.9481   -4.0796    0.0000 C   0  0
   11.5957   -4.6984    0.0000 C   0  0
   11.7312   -6.1795    0.0000 C   0  0
   13.1980   -6.4937    0.0000 N   0  0
   10.2960   -3.9481    0.0000 C   0  0
   10.2960   -2.4481    0.0000 C   0  0
    8.9970   -1.6981    0.0000 C   0  0
    7.6979   -2.4481    0.0000 C   0  0
    7.6979   -3.9481    0.0000 C   0  0
    8.9970   -4.6981    0.0000 C   0  0
    6.3982   -1.6977    0.0000 S   0  0
    5.0994   -2.4481    0.0000 O   0  0
    6.3984   -3.1977    0.0000 O   0  0
    6.3972   -0.1968    0.0000 N   0  0
    5.1831    0.6621    0.0000 C   0  0
    5.6458    2.0890    0.0000 C   0  0
    7.1458    2.0899    0.0000 C   0  0
    7.6102    0.6637    0.0000 C   0  0
    8.0282    3.3008    0.0000 C   0  0
    9.5206    3.1427    0.0000 C   0  0
   10.4045    4.3556    0.0000 C   0  0
    9.7960    5.7266    0.0000 O   0  0
   11.8970    4.1976    0.0000 N   0  0
   12.7809    5.4105    0.0000 C   0  0
   12.1700    6.7805    0.0000 C   0  0
   13.0510    7.9946    0.0000 C   0  0
   14.5429    7.8387    0.0000 C   0  0
   15.1538    6.4687    0.0000 C   0  0
   14.2728    5.2547    0.0000 C   0  0
   14.8838    3.8847    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 27  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 37  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18438

> <plate>
PLATE 006

> <well>
O22

> <supplier_cmpd_name>
4SC-202

> <ctcr_id>
12324

> <supplier_cmpd_id>
T6362

> <smiles>
CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N

> <pd_targets>
{HDAC3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Disorders of Developmental Biology","Disorders of Nervous System Development","Pervasive developmental disorders","Loss of function of MECP2 in Rett syndrome","Loss of MECP2 binding ability 
to the NCoR/SMRT complex"}

> <broad_targets>
{HDAC1}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"SC202 TOSYLAT",4SC-202,4SC202,1186222-89-8,1186222898,"domatinostat tosylate","Domatinostat (tosylate)",UNII-9PW28FR8VD,UNII9PW28FR8VD,9PW28FR8VD,910462-43-0,910462430,"4SC-202 tosylate","4SC202 tos
ylate","4SC 202",SCHEMBL1613945,SCHEMBL1613947,EX-A761,EXA761,AOB87342,BCP25159,EX-A3012,EXA3012,ZB1528,HY-16012,HY16012,T4477}

> <pdid>
PD012476

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC5,HDAC9,HDAC10,HDAC11}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{44217246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.3982    3.5181    0.0000 Na  0  3
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 N   0  0
   -6.1728    7.4585    0.0000 C   0  0
   -7.1783    8.5716    0.0000 C   0  0
   -6.8688   10.0393    0.0000 O   0  0
   -8.5476    7.9593    0.0000 N   0  5
   -8.3884    6.4677    0.0000 C   0  0
   -9.4955    5.4557    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
M  CHG  4   1   1   2  -1   3   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18439

> <plate>
PLATE 006

> <well>
P3

> <supplier_cmpd_name>
Dantrolene sodium salt

> <ctcr_id>
2658

> <supplier_cmpd_id>
T0077

> <smiles>
[Na+].[O-][N+](=O)c1ccc(cc1)c2oc(cc2)\C=N\N3CC(=O)[N-]C3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dantrolene sodium salt","DANTROLENE SODIUM",Dantrium,"Dantrolene, Sodium Salt",14663-23-1,14663231,"Dantrolene (sodium)",UNII-28F0G1E0VF,UNII28F0G1E0VF,"Dantrolene Sodium (anhydrous)","Dantrolene so
dium anhydrous",1-((5-(p-Nitrophenyl)furfurylidene)amino)hy,1((5(pNitrophenyl)furfurylidene)amino)hy,T4054,T0077,1503209,Prestw-291,"Dantrolene sodium hemiheptahydrate"}

> <pdid>
PD001049

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{6604100,13271066,73896913}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.0987   -2.1052    0.0000 Cl  0  0
    2.6015   -1.5060    0.0000 N   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2080   -5.9890    0.0000 C   0  0
   -5.2111   -7.4890    0.0000 O   0  0
   -6.5058   -5.2368    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.5709    1.5004    0.0000 N   0  0
   -2.4204    2.9800    0.0000 N   0  0
   -0.9506    3.2794    0.0000 C   0  0
   -0.2117    1.9740    0.0000 C   0  0
   -1.2248    0.8679    0.0000 N   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 17 30  2  0
 30 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18440

> <plate>
PLATE 006

> <well>
P4

> <supplier_cmpd_name>
PRT062607 hydrochloride

> <ctcr_id>
2642

> <supplier_cmpd_id>
T2696

> <smiles>
Cl.NC1CCCCC1Nc2ncc(C(=O)N)c(Nc3cccc(c3)n4nccn4)n2

> <pd_targets>
{PRKCA,LCK,JAK2,YES1,SYK,FGR,ZAP70,MAP3K9,KCNH2,LYN,PAK5,SRC,FLT3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","AGC protein kinase group","TK protein kinase group","TKL protein kinase group","Voltage-gated potassium 
channel","STE protein kinase group","AGC protein kinase PKC family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Syk family","TKL protein kinase 
MLK family","STE protein kinase STE20 family","Tyrosine protein kinase PDGFR family","AGC protein kinase PKC alpha subfamily","TKL protein kinase MLK subfamily","STE protein kinase PAKB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Potassium channels","STE: Homol
ogs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Protein kinase C (PKC) family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Voltage-gated potassium channels","STE20 family","Delta sub
family","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","PAKB subfamily","Receptor tyrosine kinases (RTKs)","Src family","Janus kinase (JakA) family","Syk family","MLK subf
amily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Immune System","Muscle contraction","Developmental Biology","Signaling by GPCR","Infectious disease",Mitotic,"Adaptive Immune System","Cardiac conduction",
"Nervous system development","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","HIV Infection","Mitotic G1 phase and G1/S transition","Leishmania infection","TCR signaling","Phase 
3 - rapid repolarisation","Axon guidance","Signaling by NTRKs","Signaling by Insulin receptor","G alpha (i) signalling events","Host Interactions of HIV factors","G1 Phase","Leishmania parasite growth
 and survival","Generation of second messenger molecules","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","Cyclin D associated events in G1","Anti-inflammatory response favouring Leishmania parasite infection","Activation of RAC1","Signalling to ERKs","IRS-medi
ated signalling","The phototransduction cascade","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","
PI3K Cascade",Inactivation,"recovery and regulation of the phototransduction cascade","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{FGR,MAP3K9,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"PRT062607 Hydrochloride",P505-15,P50515,HMS3747O07,AKOS026750604,AK340969,DA-45582,DA45582,FT-0772444,FT0772444,T2696,S8032,"PRT062607 hydrochloride","PRT062607 (P505-15, BIIB057) HCl"}

> <pdid>
PD013056

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{76471243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    9.0637   -3.8689    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18441

> <plate>
PLATE 006

> <well>
P5

> <supplier_cmpd_name>
NS 638

> <ctcr_id>
12351

> <supplier_cmpd_id>
T3543

> <smiles>
c1cc(ccc1Cn1c2c(cc(cc2)C(F)(F)F)nc1N)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{150493-34-8,150493348,NS-638,NS638,2-Amino-1-(4-chlorobenzyl)-5-trifluoromethylbenzimidazole,2Amino1(4chlorobenzyl)5trifluoromethylbenzimidazole,1-((4-chlorophenyl)methyl)-5-(trifluoromethyl)benzimid
azol-2-amine,1((4chlorophenyl)methyl)5(trifluoromethyl)benzimidazol2amine,1-(4-Chlorobenzyl)-5-(trifluoromethyl)-1H-benzo(d)imidazol-2-amine,1(4Chlorobenzyl)5(trifluoromethyl)1Hbenzo(d)imidazol2amine,
1H-Benzimidazol-2-amine,1HBenzimidazol2amine,1-(,1(,T3543,"NS 638"}

> <pdid>
PD063855

> <targets>
{"K+-stimulated intracellular Ca2+-elevation"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{127722}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 N   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21  1  1  0
  1 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18442

> <plate>
PLATE 006

> <well>
P6

> <supplier_cmpd_name>
MCB-613

> <ctcr_id>
12352

> <supplier_cmpd_id>
T6886

> <smiles>
C1(C/C(=C\c2cnccc2)/C(=O)/C(=C/c2cnccc2)/C1)CC

> <pd_targets>
{MAPT,ALDH1A1,LMNA,HTT,FFP,TGR,HSP90AA1,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein","Unclassified protein","Transcription factor",Oxidoreductase,Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear ho
rmone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Neurotransmitter
 receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","M Phase","Generic Transcription Pathway","Mitotic G2-G2/M phases","Activation of NMDA receptors and postsyn
aptic events","Ethanol oxidation","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","G2/M Transition","Transcriptional regulation by RUNX3","Post NMDA receptor activation events",
"Mitotic Anaphase","Regulation of MECP2 expression and activity","Centrosome maturation","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs","Nuclear Envelop
e (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CB61,MCB-613,MCB613,1162656-22-5,1162656225,"(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one","(2E,6E)4ethyl2,6bis(pyridin3ylmethylidene)cyclohexan1one","(2E,6E)-4-ethyl-2,6-bis(3-py
ridylmethylene)cyclohexan-1-one","(2E,6E)4ethyl2,6bis(3pyridylmethylene)cyclohexan1one","(2E,6E)-4-ethyl-2,6-bis((pyridin-3-yl)methylidene)cyclohexan-1-one","(2E,6E)4ethyl2,6bis((pyridin3yl)methyliden
e)cyclohexan1one",Cyclohexanone,4-ethyl-2,4ethyl2,6-,6,T6886}

> <pdid>
PD017405

> <targets>
{Src}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{2175947}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 34  0  0  0  0            999 V2000
    8.8990   -0.0062    0.0000 H   0  3
    6.3990   -0.0062    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
   -9.0763    2.2508    0.0000 C   0  0
   -7.7782    3.0025    0.0000 N   0  0
  -10.4029    2.9849    0.0000 C   0  0
  -11.7028    3.7334    0.0000 C   0  0
   -9.1049    3.7367    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -11.6968   -0.7682    0.0000 C   0  0
  -12.9948   -1.5200    0.0000 C   0  0
  -14.2949   -0.7719    0.0000 C   0  0
  -15.5920   -1.5268    0.0000 O   0  0
  -15.5878   -3.0268    0.0000 C   0  0
  -14.2970    0.7281    0.0000 C   0  0
  -15.5963    1.4794    0.0000 O   0  0
  -15.5963    2.9794    0.0000 C   0  0
  -12.9991    1.4800    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 22  1  0
  8 32  1  0
 32 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18443

> <plate>
PLATE 006

> <well>
P7

> <supplier_cmpd_name>
Verapamil hydrochloride

> <ctcr_id>
5698

> <supplier_cmpd_id>
T1010

> <smiles>
[H+].[Cl-].COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

> <pd_targets>
{SCN1A,SCN2A,SCN3A,CACNA1C,CACNA1D,CACNA1S,ABCB1,TPCN1,CYP3A4,ADRA1A,PMP22,LMNA,NPSR1,KCNH2,TSPO,SLC29A4,KCNC2,KCNA7,CHRM2,TPCN2,KCNA10,CYP2C19,ABCB11,CYP2D6,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,CYP2C8,
CRT,CYP2J2,TSHR,NFO,RECQL,KMT2A,MEN1,ABCG2,ABCC1,SLC22A1,HTR2A,HTR2C,ABCB1A,HRH2,HTR1A,DRD3,SLCO1B1,KCNA3,SCN5A,ABCB1B,HTR2B,CACNA1F,SLC6A4,KCNJ6,NALCN,CACNA1B,KCNJ11,CACNA1G,CACNA1H,MAPT,GAA,HTT}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Epigenetic regulator","Voltage-gated ion channel","Primary active transporter","Cytochrome P450","
Family A G protein-coupled receptor","Electrochemical transporter",Hydrolase,Reader,"Voltage-gated sodium channel","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 family 3","Sm
all molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers","Cytochrome P450 family 2",Bromodomain,"ABCB subfamily","Cytochrome 
P450 family 3A","Monoamine receptor","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","Cytoc
hrome P450 family 2D","Glycohormone receptor","ABCG subfamily","ABCC subfamily","SLC22 family of organic cation and anion transporters","SLC21/SLCO family of organic anion transporting polypeptides","
SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Cytochrome P450 3A4","Adrenergic receptor","Neuropeptide receptor","SLC29 Facilitative nucleoside transporter family
","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C8","Serotonin receptor","Histamine receptor","Dopamine receptor","Other cytosolic protein"}

> <pathway_chembl>
{Transporters,"Ion channels",Enzymes,Receptors,"Other protein targets","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Mitochond
rial-associated proteins","SLC superfamily of solute carriers","Other ion channels","ABCB subfamily","CatSper and Two-Pore channels","Voltage-gated calcium channels","CYP3 family",Adrenoceptors,"Neuro
peptide S receptor","Potassium channels","SLC28 and SLC29 families of nucleoside transporters","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Glycoprotein hormone rece
ptors","ABCG subfamily","ABCC subfamily","SLC22 family of organic cation and anion transporters","5-Hydroxytryptamine receptors","Histamine receptors","Dopamine receptors","SLCO family of organic anio
n transporting polypeptides","Voltage-gated sodium channels","SLC6 neurotransmitter transporter family","Sodium leak channel",non-selective,"Voltage-gated potassium channels","SLC29 family","Organic c
ation transporters (OCT)","Monoamine transporter subfamily","Inwardly rectifying potassium channels","3.2.1.- Glycosidases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Signal Transduction","Cell Cycle",Disease,"Muscle contraction","Neuronal System","Abacavir transport and metabolism","Ion channel tr
ansport","Nervous system development","Metabolism of lipids","Signaling by GPCR",Mitotic,"Infectious disease","Cardiac conduction","SLC-mediated transmembrane transport","Integration of energy metabol
ism","Potassium Channels","Biological oxidations","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Abacavir transmembrane transport","Stimuli-sensing channels","Axon 
guidance","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Leishmania infection","Phase 3 -
 rapid repolarisation","Metabolism of steroids","Transport of vitamins",nucleosides,"and related molecules","Regulation of insulin secretion","Voltage gated Potassium channels","Phase I - Functionaliz
ation of compounds","Fatty acid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","Neurotransmitter receptors and postsynaptic signa
l transmission","Presynaptic depolarization and calcium channel opening","ABC transporter disorders","NCAM signaling for neurite out-growth","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-li
ke receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Metabolism of steroid hormones","Transport of nucleosides and free purine and pyrimidine bases across the pla
sma membrane","Glucagon-like Peptide-1 (GLP1) regulates insulin secretion","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Arachidonic acid metabolism","Organic ca
tion/anion/zwitterion transport","L1CAM interactions","Serotonin clearance from the synaptic cleft","GABA receptor activation","Defective ABCC8 can cause hypo- and hyper-glycemias","NCAM1 interactions
","Biosynthesis of maresins","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Pregnenolone biosynthesis",Xenobiotics,"Synthesis
 of bile acids and bile salts","Fatty acids","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Organic cation transport","Recycling of bile acids and salts","Interaction between L1 and Ankyrins","GABA
 B receptor activation","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine recepto
rs","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Serotonin receptors","Dopamine receptors","Activation of GABAB receptors","Initiation of Nuclear Envelope
 (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Gene expression (Transcription)","Diseases of metabolism","RNA Polymerase II Transcription","Diseases of carbo
hydrate metabolism","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Transcriptional Regulation by MECP2","Post NMDA receptor activat
ion events","Glycogen storage disease type II (GAA)","Regulation of MECP2 expression and activity","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1F,CACNA1G,CACNA1I,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,CYP3A4,KCNA10,KCNA7,KCNH2,KCNJ11,NALCN,SCN5A,SLC29A4,SLC6A4}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Verapamil hydrochloride",152-11-4,152114,"Verapamil HCl",Manidon,Cordilox,"Calcan hydrochloride","(+/-)-VERAPAMIL HYDROCHLORIDE","(+/)VERAPAMIL HYDROCHLORIDE",Cardibeltin,Cardiabeltin,Cardioprotect,
Veroptinstada,Berkatens,Calaptin,Cardiagutt,Caveril,Civicor,Coraver,NSC657799,2300307,Prestw-141,"NSC 657799","VERAPAMIL HYDROCHLORIDE"}

> <pdid>
PD009864

> <targets>
{}

> <classes>
{"Ca channel blocker",antiarrhythmic,"adrenegic blocker","coronary vasodilator"}

> <pubchem_cids>
{62969,16639402,657390}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
   13.0254   -3.6030    0.0000 C   0  0
   13.9064   -2.3890    0.0000 C   0  0
   15.3982   -2.5453    0.0000 C   0  0
   14.5171   -3.7590    0.0000 C   0  0
   13.2970   -1.0202    0.0000 C   0  0
   11.8298   -0.7084    0.0000 C   0  0
   11.6919    0.7725    0.0000 C   0  0
   10.3906    1.5203    0.0000 N   0  0
    9.0920    0.7681    0.0000 C   0  0
    9.0945   -0.7319    0.0000 O   0  0
    7.7907    1.5158    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 F   0  0
   13.0433    1.3935    0.0000 N   0  0
   14.0470    0.2788    0.0000 N   0  0
   13.3466    2.8633    0.0000 C   0  0
   12.3117    3.9418    0.0000 C   0  0
   12.7305    5.3821    0.0000 C   0  0
   14.1873    5.7395    0.0000 C   0  0
   15.2252    4.6566    0.0000 C   0  0
   14.8064    3.2163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 17  1  0
 27 21  2  0
 15 28  1  0
 28 29  2  0
 29 12  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32  5  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18444

> <plate>
PLATE 006

> <well>
P8

> <supplier_cmpd_name>
CCT196969

> <ctcr_id>
12353

> <supplier_cmpd_id>
T4133

> <smiles>
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(n1)-c1ccccc1

> <pd_targets>
{BRAF,RAF1,LCK,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase RAF family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","RAF family","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Infectious disease","Signaling by NTRKs","MAPK1/MAPK3 signaling","HIV Infection","Signaling by
 NTRK1 (TRKA)","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signalling to ERKs","Negative regulation of MAPK pathway","The role of Nef in HIV-1 replication and disease pathogenesis","P
rolonged ERK activation events","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","ARM
S-mediated activation","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD28384201,CCT196969,1163719-56-9,1163719569,CHEMBL4216588,CCT-196969,GTPL9815,SCHEMBL3761639,BCP19551,EX-A1598,EXA1598,BDBM50457449,s7743,ZINC43205799,AKOS027422849,CCG-269799,CCG269799,CS-6229,CS
6229,HY-12846,HY12846,T4133}

> <pdid>
PD063586

> <targets>
{Raf,Src,C-RAF}

> <classes>
{MAPK,Angiogenesis}

> <pubchem_cids>
{42628843}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  -12.9756   -3.0432    0.0000 F   0  0
   -7.7691   -6.0251    0.0000 F   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 20 26  1  0
  6 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18445

> <plate>
PLATE 006

> <well>
P9

> <supplier_cmpd_name>
SEA-0400

> <ctcr_id>
12354

> <supplier_cmpd_id>
T3508

> <smiles>
CCOc1cc(c(cc1)Oc1ccc(cc1)OCc1c(ccc(c1)F)F)N

> <pd_targets>
{CACNA1C}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EA040,SEA0400,223104-29-8,223104298,SEA-0400,"SEA 0400","2-(4-((2,5-DIFLUOROBENZYL)OXY)PHENOXY)-5-ETHOXYANILINE","2(4((2,5DIFLUOROBENZYL)OXY)PHENOXY)5ETHOXYANILINE","2-(4-((2,5-difluorophenyl)methoxy
)phenoxy)-5-ethoxyaniline","2(4((2,5difluorophenyl)methoxy)phenoxy)5ethoxyaniline","2-(4-((2,5-Difluorophenyl)methoxy)phenoxy)-5-ethoxybenzenamine","2(4((2,5Difluorophenyl)methoxy)phenoxy)5ethoxybenze
namine",2-(4-(2,2(4(2,5-difluorobenz,5difluorobenz,T3508}

> <pdid>
PD051003

> <targets>
{NCX}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{644100}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
   -5.2381   11.9898    0.0000 C   0  0
   -5.2308   10.4899    0.0000 O   0  0
   -3.9278    9.7450    0.0000 C   0  0
   -3.9204    8.2442    0.0000 C   0  0
   -2.6175    7.4994    0.0000 O   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 C   0  0
   -1.3046    3.7523    0.0000 C   0  0
   -2.6015    2.9986    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
    0.0124   -2.9739    0.0000 N   0  0
   -0.0001   -1.4732    0.0000 C   0  0
   -1.3056   -0.7345    0.0000 O   0  0
    1.2929   -0.7111    0.0000 C   0  0
    1.2804    0.7888    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -3.9027    3.7449    0.0000 C   0  0
   -3.9070    5.2449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 22 28  2  0
 28 18  1  0
 16 29  2  0
 29 11  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18446

> <plate>
PLATE 006

> <well>
P10

> <supplier_cmpd_name>
Spebrutinib

> <ctcr_id>
4408

> <supplier_cmpd_id>
T2603

> <smiles>
COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1

> <pd_targets>
{TEC,BTK,YES1,LYN,BMX,JAK3,EGFR,TXK,ITK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family","Tyrosine protein kinase EGFR 
family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Src family","Janus kinase (JakA) fami
ly","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Signal Transduction","Cytokine Signaling in Immune system","Infectious disease","Metabolism of lipids","Signaling by GPCR","Innate Immune System","Adaptive Immune 
System","Signaling by Interleukins","Leishmania infection","Phospholipid metabolism","GPCR downstream signalling","Fc epsilon receptor (FCERI) signaling","TCR signaling",Interleukin-3,"Interleukin-5 a
nd GM-CSF signaling","Parasite infection","Leishmania parasite growth and survival","PI Metabolism","Interleukin-2 family signaling","G alpha (q) signalling events","FCERI mediated Ca+2 mobilization",
"Generation of second messenger molecules","Leishmania phagocytosis","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PIPs at the plasma membrane","Interleukin-15 sig
naling","Gastrin-CREB signalling pathway via PKC and MAPK","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin"}

> <broad_targets>
{BTK,YES1}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{AVL-292,AVL292,spebrutinib,1202757-89-8,1202757898,cc-292,cc292,UNII-DRU6NG543J,UNIIDRU6NG543J,"Spebrutinib (AVL-292)","Spebrutinib (AVL292)",DRU6NG543J,"AVL 292","CC-292 (AVL-292)","CC292 (AVL292)",
"Btk inhibitor CC-292","Btk inhibitor CC292","Spebrutinib (USAN:INN)","Spebrutinib (USAN/INN)",SCHEMBL626216,GTPL7837,CHEMBL3301625,AMY9065,EX-A,EXA,T2603,S7173,Spebrutinib}

> <pdid>
PD003243

> <targets>
{BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{59174488}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.3982    3.5181    0.0000 Na  0  3
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 N   0  0
   -6.1728    7.4585    0.0000 C   0  0
   -7.1783    8.5716    0.0000 C   0  0
   -6.8688   10.0393    0.0000 O   0  0
   -8.5476    7.9593    0.0000 N   0  5
   -8.3884    6.4677    0.0000 C   0  0
   -9.4955    5.4557    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
M  CHG  4   1   1   2  -1   3   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18447

> <plate>
PLATE 006

> <well>
P11

> <supplier_cmpd_name>
Dantrolene sodium hemiheptahydrate

> <ctcr_id>
2658

> <supplier_cmpd_id>
T4054

> <smiles>
[Na+].[O-][N+](=O)c1ccc(cc1)c2oc(cc2)\C=N\N3CC(=O)[N-]C3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dantrolene sodium salt","DANTROLENE SODIUM",Dantrium,"Dantrolene, Sodium Salt",14663-23-1,14663231,"Dantrolene (sodium)",UNII-28F0G1E0VF,UNII28F0G1E0VF,"Dantrolene Sodium (anhydrous)","Dantrolene so
dium anhydrous",1-((5-(p-Nitrophenyl)furfurylidene)amino)hy,1((5(pNitrophenyl)furfurylidene)amino)hy,T4054,T0077,1503209,Prestw-291,"Dantrolene sodium hemiheptahydrate"}

> <pdid>
PD001049

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{6604100,13271066,73896913}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    4.6581   -2.9476    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 N   0  0
    6.3901    6.9977    0.0000 C   0  0
    7.3050    5.8090    0.0000 O   0  0
    6.9627    8.3849    0.0000 N   0  0
    8.4504    8.5835    0.0000 C   0  0
    9.0248    9.9692    0.0000 C   0  0
   10.5120   10.1647    0.0000 C   0  0
   11.4249    8.9745    0.0000 C   0  0
   10.8506    7.5888    0.0000 C   0  0
    9.3634    7.3933    0.0000 C   0  0
   11.7640    6.3979    0.0000 C   0  0
   13.2513    6.5925    0.0000 F   0  0
   11.1892    5.0124    0.0000 F   0  0
   12.6763    5.2073    0.0000 F   0  0
    8.1119   11.1595    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
  6 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33  5  1  0
 30 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18448

> <plate>
PLATE 006

> <well>
P12

> <supplier_cmpd_name>
AD80

> <ctcr_id>
12355

> <supplier_cmpd_id>
T4301

> <smiles>
CC(C)N1C2=C(C(=N1)C3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)C(=NC=N2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AD80,1384071-99-1,1384071991,AD-80,SCHEMBL14985438,BCP25106,EX-A1372,EXA1372,s8518,ZB1526,ZINC205928292,CCG-269478,CCG269478,CS-6926,CS6926,BS-15325,BS15325,HY-101963,HY101963,AK00783056,T4301}

> <pdid>
PD078303

> <targets>
{c-RET,Src,"S6 Kinase",RET,RAF,SRC,S6K}

> <classes>
{"Tyrosine Kinase/Adaptors",MAPK,Angiogenesis,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{71578106}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5151    8.2330    0.0000 C   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -7.8033    5.9763    0.0000 O   0  0
   -9.1150    8.2195    0.0000 N   0  0
  -10.4642    7.5938    0.0000 C   0  0
  -11.4718    8.7050    0.0000 C   0  0
  -10.7263   10.0066    0.0000 C   0  0
   -9.2580    9.6999    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    7.6990    5.0036    0.0000 O   0  0
    7.6990    3.5036    0.0000 C   0  0
    6.3997    2.7540    0.0000 O   0  0
    8.9990    2.7536    0.0000 C   0  0
   10.2990    3.5036    0.0000 C   0  0
   10.3004    5.0044    0.0000 C   0  0
    9.0019    5.7553    0.0000 O   0  0
   11.5997    5.7540    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18449

> <plate>
PLATE 006

> <well>
P13

> <supplier_cmpd_name>
Cinepazide maleate

> <ctcr_id>
7262

> <supplier_cmpd_id>
T0368

> <smiles>
COc1cc(\C=C\C(=O)N2CCN(CC2)CC(=O)N3CCCC3)cc(OC)c1OC.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cinepazide maleate",26328-04-1,26328041,"26328 04 1",Vasodistal,UNII-Y35B3VA60V,UNIIY35B3VA60V,"UNII Y35B3VA60V","Cinepazide (Maleate)","Cinepazide maleate (JAN)",Y35B3VA60V,"26328-04-1 (maleate)","
26328041 (maleate)","26328 04 1 (ma",S3045,"Cinepazide maleate"}

> <pdid>

> <targets>
{Others,Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5282458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 O   0  0
   -9.0793    5.2719    0.0000 C   0  0
  -10.3731    6.0309    0.0000 C   0  0
  -10.3628    7.5309    0.0000 C   0  0
   -9.0586    8.2719    0.0000 C   0  0
   -7.7647    7.5130    0.0000 C   0  0
   -7.7751    6.0130    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 11  1  0
  9 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18450

> <plate>
PLATE 006

> <well>
P14

> <supplier_cmpd_name>
Src Inhibitor 1

> <ctcr_id>
2179

> <supplier_cmpd_id>
T3593

> <smiles>
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC

> <pd_targets>
{RIPK2,EPHB2,SRC,KSR2}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase RIPK family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src fami
ly"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Receptor interacting protein kinase (RIPK) family","Receptor tyrosine kinases (RTKs)","Non-recept
or tyrosine kinases (nRTKs)","RAF family","Type XIII RTKs: Ephrin receptor family","Src family"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction",Disease,"Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by 
growth factor receptors and second messengers","Toll-like Receptor Cascades","Axon guidance","Signaling by NTRKs","Oncogenic MAPK signaling","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling
","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signaling","Signalling to ERKs","Signaling downstream of RAS mutants","MAP 
kinase activation","Signalling to RAS","activated TAK1 mediates p38 MAPK activation","p38MAPK events"}

> <broad_targets>
{CSK,LCK,RIPK2}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{"Src Kinase Inhibitor I",179248-59-0,179248590,"Src I1","Src Inhibitor 1","6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine","6,7dimethoxyN(4phenoxyphenyl)quinazolin4amine","Src Inhibitor-1","Src 
Inhibitor1","Src I 1","4-Quinazolinamine, 6,7-dimethoxy-N-(4-phenoxyphenyl)-","4Quinazolinamine, 6,7dimethoxyN(4phenoxyphenyl)",6,7-dimethoxy-N-(4-phenoxyphenyl)-4-quinazo,7dimethoxyN(4phenoxyphenyl)4
quinazo,T3593,"EMD 567805",nan,567805}

> <pdid>
PD015730

> <targets>
{"SRC Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{1474853}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    7.6048    5.6130    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9985    0.0000 N   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 N   0  0
   -2.6016    7.4994    0.0000 C   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0020   10.4984    0.0000 C   0  0
    0.0067   11.9984    0.0000 C   0  0
    1.3080   12.7444    0.0000 C   0  0
    2.6048   11.9904    0.0000 C   0  0
    2.6001   10.4904    0.0000 C   0  0
    1.2988    9.7444    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    5.1048    5.6130    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  0
 23 24  1  0
 24 10  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18451

> <plate>
PLATE 006

> <well>
P15

> <supplier_cmpd_name>
Flunarizine dihydrochloride

> <ctcr_id>
11074

> <supplier_cmpd_id>
T0806

> <smiles>
Cl.Fc1ccc(cc1)C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1.Cl

> <pd_targets>
{PMP22,OPRK1,LMNA,NPSR1,KMT2A,MEN1,GMNN,OPRM1,BLM,OPRD1,NFO,CACNA1H,CYP2J2,SCN1A,SCN2A,SCN3A,DRD2,CACNA1I,SKA,CYP2D6,ADRA1A,ADRA1B,CACNA1G,CNR1,KCNK2,MAPT,ADORA3,ADRA2A,ADRA2C,DRD3,SLC6A3,HTR1A,HTR2A,
HRH1,CHRM1,HTR2B,SLC6A2,CHRM4,CACNA1B,CACNA2D1,CACNB1,ADRA1D,ADRA2B,SLC6A4,CHRM3,CHRM5,SIGMAR1,HTR2C,KCNH2,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor","Other nuclear protein","Epigenetic regulator",Enzyme,"Ion channel","Other cytosolic protein",Transporter,"Family A G protein-coupled receptor",Reader,Hydro
lase,"Voltage-gated ion channel",Kinase,"Cytochrome P450","Electrochemical transporter","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","Voltage-gated sodium channel","S
mall molecule receptor (family A GPCR)","Cytochrome P450 family 2","Potassium channels","SLC superfamily of solute carriers","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P
450 family 2D","Lipid-like ligand receptor (family A GPCR)","Two-pore domain potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Voltage-gated po
tassium channel","Opioid receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 2D6","Adrenergic receptor","Cannabinoid receptor","Adenosine receptor","Serotonin receptor","Histamine r
eceptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptor
s","Opioid receptors","Neuropeptide S receptor","Voltage-gated calcium channels","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Voltage-gated sodium channels","Cannabinoid
 receptors","Potassium channels","Adenosine receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","Histamine receptors","Acetylcholine receptors (muscarinic)","Two P do
main potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","DNA Repair",Metabolism,"Neuronal System","Muscle contraction","Nervous system development","RNA P
olymerase II Transcription",Mitotic,"Infectious disease","Signaling by GPCR","DNA Double-Strand Break Repair","Biological oxidations","Potassium Channels","Transmission across Chemical Synapses","Diso
rders of transmembrane transporters","Cardiac conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","M Phase","Leishmania infection","Mitotic G1 
phase and G1/S transition","GPCR downstream signalling","Homology Directed Repair","GPCR ligand binding","Axon guidance","Phase I - Functionalization of compounds","Tandem pore domain potassium channe
ls","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","Neurotransmitter clearance","SARS-CoV Infections","Presynaptic depolarization and calcium channel ope
ning","Phase 3 - rapid repolarisation","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","G1/S Transition","G alpha (i) signalling events
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Cytochrome P450 - arranged by substrate 
type","L1CAM interactions","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective S
LC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Mitotic Anaphase","Anti-in
flammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Opioid Signalling","HDR through Homologous Recombination (HRR)","Peptide ligand-binding recept
ors","NCAM1 interactions","Fatty acids","Amine ligand-binding receptors",Xenobiotics,"Interaction between L1 and Ankyrins","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptor
s","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","CYP2E1 reactio
ns",Adrenoceptors,"Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors","Histamine receptors","Muscarinic acetylcholine receptors","CREB1 phosphorylation through NMD
A receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I,CALM1,HRH1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"flunarizine hydrochloride",30484-77-6,30484776,"30484 77 6","Flunarizine 2HCl","Flunarizine HCl",Sibelium,"1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride","1(Bis(4fluorophenyl)me
thyl)4cinnamylpiperazine dihydrochloride","1 (Bis(4 fluorophenyl)methyl) 4 cinnamylpiperazine dihydrochloride","Flunarizine (dihydrochloride)",UNII-C111,UNIIC111,"UNII C111",T0806,"Flunarizine dihydro
chloride"}

> <pdid>
PD009365

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{5282407}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 N   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   12.0004    0.0000 N   0  0
   -3.8232   12.8622    0.0000 C   0  0
   -3.3575   14.2880    0.0000 C   0  0
   -1.8575   14.2857    0.0000 N   0  0
   -1.3962   12.8584    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 N   0  0
   -0.0123   10.5001    0.0000 C   0  0
    1.2857    9.7482    0.0000 C   0  0
    2.5859   10.4961    0.0000 C   0  0
    2.5882   11.9961    0.0000 C   0  0
    3.8884   12.7441    0.0000 Cl  0  0
    1.2904   12.7482    0.0000 C   0  0
   -0.0099   12.0002    0.0000 C   0  0
   -0.8751   12.5016    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 12 18  1  0
 18 19  2  0
 19  9  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  4 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2  31   1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18452

> <plate>
PLATE 006

> <well>
P16

> <supplier_cmpd_name>
CHIR-98014

> <ctcr_id>
5756

> <supplier_cmpd_id>
T2608

> <smiles>
Nc1nc(NCCNc2ncc(n3ccnc3)c(n2)c4ccc(Cl)cc4Cl)ccc1[N+]([O-])=O

> <pd_targets>
{CDK1,GSK3B,GSK3A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase GSK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","CDK1 subfamily","GSK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","Regulation of mitotic cell cycle","SARS-CoV Infections","APC/C-mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Activation of AP
C/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SARS-CoV-1 Genome Replication and Transcription","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 ge
nome","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{GSK3A,GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{HIR9801,CHIR-98014,CHIR98014,252935-94-7,252935947,CT-98014,CT98014,CHEMBL3185148,cc-83,cc83,GTPL8016,"Chir98014, 20",SCHEMBL14672557,BDBM92356,AOB6865,DTXSID50694251,CHEBI:167657,BCP01900,EX-A1079,E
XA1079,BDBM50243389,MFCD10565922,s2745,ZINC42856088,AKOS015994559,BCP9000519,CCG-269591,CCG269591,CS-312,CS312,T2608,S2745,"CHIR 98014"}

> <pdid>
PD012780

> <targets>
{GSK-3,GSK3}

> <classes>
{}

> <pubchem_cids>
{53396311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
   13.5566   -0.7173    0.0000 Cl  0  5
    8.5560   -0.8962    0.0000 C   0  0
    7.4824   -1.9437    0.0000 O   0  0
    6.0373   -1.5383    0.0000 C   0  0
    4.9622   -2.5843    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 S   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1497   -0.7220    0.0000 C   0  0
   -3.5900   -2.1568    0.0000 C   0  0
   -5.0525   -2.4938    0.0000 N   0  0
   -5.4926   -3.9278    0.0000 C   0  0
   -6.0747   -1.3960    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.3993   -2.9127    0.0000 O   0  0
    0.5521   -4.1515    0.0000 C   0  0
   -0.9435   -4.0368    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   11.0566   -0.7173    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  7  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 10  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18453

> <plate>
PLATE 006

> <well>
P17

> <supplier_cmpd_name>
Diltiazem hydrochloride

> <ctcr_id>
3390

> <supplier_cmpd_id>
T0112

> <smiles>
[Cl-].COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O.[H+]

> <pd_targets>
{KCNH2,CACNA1C,CACNA1D,CACNA1S,CYP3A4,KCNC1,TSHR,CACNA1F,KCNA7,ABCB1,HTR3A,SCN1A,SCN2A,SCN3A,LMNA,HTT,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,NS1,FFP,BLM,KMT2A,MEN1,SLC22A1,KCNA1,KCNA2,KCNA5,CACNG
1,ABCB11,CNGA1,CHRM1,CNGB3,CNGA2,CNGA3}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor",Transporter,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled re
ceptor","Primary active transporter",Transferase,Reader,"Electrochemical transporter","Potassium channels","Voltage-gated calcium channel","Cytochrome P450 family 3","Peptide receptor (family A GPCR)"
,"ATP-binding cassette","Voltage-gated sodium channel",Bromodomain,"SLC superfamily of solute carriers","Voltage-gated potassium channel","Cytochrome P450 family 3A","Glycohormone receptor","ABCB subf
amily","SLC22 family of organic cation and anion transporters","Cytochrome P450 3A4","Cyclic nucleotide-regulated channel","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine
 receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","SLC s
uperfamily of solute carriers","Potassium channels","CYP3 family","Voltage-gated calcium channels","Glycoprotein hormone receptors","ABCB subfamily","5-HT<sub>3</sub> receptors","SLC22 family of organ
ic cation and anion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)","Cyclic nucleotide-regulated channels","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Neuronal System","Developmental Biology",Disease,"Cell Cycle","Gene expression (Transcription)","DNA Repair","Transport of small molecules","Cardiac conduction","Meta
bolism of lipids","Potassium Channels","Nervous system development","Infectious disease","Abacavir transport and metabolism","Transmission across Chemical Synapses",Mitotic,"RNA Polymerase II Transcri
ption","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","Voltage gated Potassium cha
nnels","Axon guidance","Leishmania infection","Abacavir transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Generic Transcription Pathway","Homology D
irected Repair","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of steroids","Biosynthesis of DHA-derived SPMs","NCAM signaling for neurite out-growth","Leishm
ania parasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/
anion/zwitterion transport","Bile acid and bile salt metabolism","Biosynthesis of maresins","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase"
,"Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Organic cation transport","Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","ADO
RA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholeste
rol","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Signal Transduction","Organelle biogenesis and maintenance","Signaling by GPCR
","Cilium Assembly","GPCR downstream signalling","GPCR ligand binding","Cargo trafficking to the periciliary membrane","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","VxPx carg
o-targeting to cilium","Visual phototransduction","Amine ligand-binding receptors","The phototransduction cascade","Muscarinic acetylcholine receptors","Activation of the phototransduction cascade"}

> <broad_targets>
{CACNA1C,CACNA1S,CACNA2D1,CACNG1,HTR3A,KCNA5}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{SCHEMBL20394103,MCULE-4757300773,MCULE4757300773,"Diltiazem hydrochloride","Diltiazem HCl",33286-22-5,33286225,"(+)-cis-Diltiazem hydrochloride","(+)cisDiltiazem hydrochloride",Dilzem,Tiazac,Herbesse
r,Dilzene,Lacerol,Masdil,Tildiem,Mono-Tildiem,MonoTildiem,Bi-Tildiem,BiTildiem,CRD-401,CRD401,"Cardizem CD",Cardize,SAM002564204,Prestw-134,CPD000058375}

> <pdid>
PD010090

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44659717,657259,62920}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -1.3109   -5.2364    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 S   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 Cl  0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 Cl  0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 19 20  2  0
 20  9  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
  7 29  2  0
 29  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18454

> <plate>
PLATE 006

> <well>
P18

> <supplier_cmpd_name>
PD-173955

> <ctcr_id>
526

> <supplier_cmpd_id>
T3063

> <smiles>
CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1

> <pd_targets>
{FGFR1,PDGFRA,PDGFRB,ABL1,TEC,FLT3,EPHB3,AURKC,ACVR1,ACVR2A,DDR1,TNK1,CSF1R,EGFR,EPHA1,TIE1,NEK1,CDC42BPG,TAOK1,FGFR4,MAP3K4,BRAF,RET,TESK1,TAOK3,STK26,MAP3K19,NEK11,PKMYT1,NEK5,WEE2,FGFR3,STK32A,MARK
3,SMO,TYRO3,STK25,FLT1,MAP3K11,LCK,MARK2,MAP3K9,NIM1K,PTK2B,DDR2,KIT,TNK2,ACVR2B,BLK,BMX,HCK,LYN,PTK6,MAP3K2,LIMK1,EPHB1,JAK2,MAPK14,SRC,YES1,NLK,MAP2K3,RIPK1,STK35,MAP4K1,MAP2K1,MAP2K6,RIPK2,MAP2K4,C
DPK1,STK24,PLK3,EPHA2,TGFBR1,SIK1,RAF1,SYK,CDC42BPB,STK3,SIK2,MAP2K5,MINK1,ABL2,LIMK2,TAOK2,EPHB2,MYLK2,BRSK1,LRRK2,JAK1,BTK,MET,EIF2AK4,MAPK4,MAP3K3,EPHB4,CSK,FER,COQ8A,FGFR2,PIP4K2C,ACVRL1,TEK,STK4,
NEK2,EPHA3,ACVR1B,EPHA5,MYLK3,SBK3,JAK3,ERBB3,FES,TXK,CDC42BPA,MAP4K3,SLK,TNNI3K,MAP2K2,SRMS,BCR,MAPK8,TYK2,MAP4K2,ERBB4,TGFBR2,BRSK2,MST1R,FGR,STK36,STK32B,COQ8B,EPHA6,MAPK11,BMPR1A,EPHB6,GAK,STK10,M
AP3K20,FYN,FLT4,KDR,MAP3K10,MAPK6,EPHA4,MAP4K4,BMPR1B,FRK,EPHA8,WEE1,NTRK3,TNIK,MAP4K5,SIK3,ALK,NPM1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Frizzled family G protein-coupled receptor",Transferase,"Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase grou
p","Other protein kinase group","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Atypical protein kinase group"
,"Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","Other prot
ein kinase AUR family","TKL protein kinase STKR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Ack family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Tie fam
ily","Other protein kinase NEK family","AGC protein kinase DMPK family","STE protein kinase STE20 family","STE protein kinase STE11 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret
 family","TKL protein kinase LISK family","Other protein kinase WEE family","AGC protein kinase YANK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Axl family","Tyrosine protein k
inase VEGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","S
TE protein kinase STE7 family","TKL protein kinase RIPK family","Other protein kinase NKF4 family","Other protein kinase PLK family","Tyrosine protein kinase Syk family","CAMK protein kinase MLCK fami
ly","TKL protein kinase LRRK family","Tyrosine protein kinase Met family","Other protein kinase PEK family","Tyrosine protein kinase Csk family","Tyrosine protein kinase Fer family","Other protein kin
ase NKF1 family","Atypical protein kinase BCR family","Other protein kinase ULK family","Atypical protein kinase ABC1 family","Other protein kinase NAK family","Tyrosine protein kinase Trk family","TK
L protein kinase STKR1","TKL protein kinase STKR Type 2 subfamily","AGC protein kinase GEK subfamily","STE protein kinase TAO subfamily","TKL protein kinase TESK subfamily","STE protein kinase YSK sub
family","Other protein kinase Nek11","Other protein kinase WEE1","CAMK protein kinase MARK subfamily","TKL protein kinase MLK subfamily","CAMK protein kinase NIM1 subfamily","STE protein kinase MEKK2"
,"TKL protein kinase LIMK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase KHS subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein
 kinase QIK subfamily","STE protein kinase MST subfamily","STE protein kinase MSN subfamily","CAMK protein kinase BRSK subfamily","Other protein kinase GCN2 subfamily","CMGC protein kinase ERK3","STE 
protein kinase SLK subfamily","TKL protein kinase HH498 subfamily","Tyrosine protein kinase Srm","CMGC protein kinase JNK subfamily","Atypical protein kinase ABC1-A subfamily","Tyrosine protein kinase
 SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11
","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Class Frizzled GPCRs","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","TK: Tyrosine kina
se","Other protein kinases","TKL: Tyrosine kinase-like","DMPK family","STE20 family","STE11 family","YANK family","CAMK-like (CAMKL) family","Mitogen-activated protein kinases (MAP kinases)","STE7 fam
ily","Myosin Light Chain Kinase (MLCK) family","ABC1 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Receptor serine/threonine kinase (RSTK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","GEK subfamily","TAO subfamily","RAF family","LIM
 domain kinase (LISK) family","YSK subfamily","STE20 subfamily","WEE family","MARK subfamily","Mixed Lineage Kinase (MLK) family","NIM1 subfamily","p38 subfamily","nmo subfamily","Receptor interacting
 protein kinase (RIPK) family","NKF4 family","KHS subfamily","Polo-like kinase (PLK) family","QIK subfamily","MST subfamily","MSN subfamily","BRSK subfamily","Leucine-rich repeat kinase (LRRK) family"
,"PEK family","ERK subfamily","ABC1-B subfamily","NKF1 family","SLK subfamily","JNK subfamily","Unc-51-like kinase (ULK) family","Numb-associated kinase (NAK) family","Type V RTKs: FGF (fibroblast gro
wth factor) receptor family","Abl family","Tec family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type I receptor serine/threonine kinases","Type 
II receptor serine/threonine kinases","Type XVI RTKs: DDR (collagen receptor) family","Ack family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XII RTKs: TIE family of angiopoie
tin receptors","Type XIV RTKs: RET","TESK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfa
mily","Src family","Fak family","LIMK subfamily","Janus kinase (JakA) family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","GCN2 subfamily","Csk family","Fer family","HH4
98 subfamily","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Immune System","Signal Transduction","Developmental Biology","Extracellular matrix organization","Gene expression (Transcription)","Cell Cycle","Cell-Cell communication","Programmed Cell Dea
th","Organelle biogenesis and maintenance",Metabolism,"Circadian Clock","Cellular responses to external stimuli","Neuronal System","Vesicle-mediated transport","Diseases of signal transduction by grow
th factor receptors and second messengers","Infectious disease","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by NODAL","Non-in
tegrin membrane-ECM interactions","RNA Polymerase II Transcription","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Cell junction organization",Apoptosis,"Cilium Assembly",
"Metabolism of lipids","Innate Immune System","Signaling by WNT","MAPK family signaling cascades","Signaling by Hippo","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Sign
aling by TGFB family members","Transmission across Chemical Synapses","Membrane Trafficking","Cell Cycle Checkpoints","Signaling by FGFR in disease","Leishmania infection","Signaling by Interleukins",
"Signaling by Insulin receptor","Axon guidance","Regulation of signaling by NODAL","Generic Transcription Pathway","GPCR downstream signalling","M Phase","Signaling by FGFR","PIP3 activates AKT signal
ing","Signaling by NTRKs","Cell-extracellular matrix interactions","Apoptotic execution phase","Mitotic G2-G2/M phases","Oncogenic MAPK signaling","Cargo trafficking to the periciliary membrane","Sign
aling by VEGF","Signaling by PDGFR in disease","HIV Infection","Signaling by KIT in disease","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Beta-cateni
n independent WNT signaling","Signaling by TGF-beta Receptor Complex in Cancer","MAPK1/MAPK3 signaling","Cellular Senescence","Signaling by PTK6","Interferon Signaling","Response of EIF2AK4 (GCN2) to 
amino acid deficiency","MAPK6/MAPK4 signaling","Signaling by SCF-KIT","Signaling by BMP","Regulation of mitotic cell cycle","Fc epsilon receptor (FCERI) signaling","Neurotransmitter receptors and post
synaptic signal transmission","Signaling by MST1","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","G2/M Checkpoints","Signaling by FGFR1 in disease","Parasite infection",Interleukin-3
,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","EPH-Ephrin signaling","Transcriptional Regulation by VENTX","G alpha (q) signalling events","Mitotic Metaphase and Anaphase
","Signaling by FGFR4","Negative regulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","RET signaling","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","A
poptotic cleavage of cellular proteins","G2/M Transition","Signaling by FGFR3 in disease","Signaling by RAS mutants","BBSome-mediated cargo-targeting to cilium","VEGF ligand-receptor interactions","Dr
ug resistance of PDGFR mutants","Host Interactions of HIV factors","Interleukin-2 family signaling","Drug resistance of KIT mutants","Transcriptional regulation by RUNX1","PI Metabolism","Leishmania p
arasite growth and survival","G1 Phase","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by TP53","Loss 
of Function of SMAD2/3 in Cancer","RAF/MAP kinase cascade","Oxidative Stress Induced Senescence","Signaling by ROBO receptors","PTK6 promotes HIF1A stabilization","Antiviral mechanism by IFN-stimulate
d genes","Interleukin-1 family signaling","Signaling by FGFR2 in disease","APC/C-mediated degradation of cell cycle proteins","FCERI mediated Ca+2 mobilization","PTK6 Down-Regulation","Interferon alph
a/beta signaling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Signaling by NTRK3
 (TRKC)","FGFR1 mutant receptor activation","Leishmania phagocytosis","IRS-mediated signalling","EPHB-mediated forward signaling","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated grow
th cone collapse","Mitotic Anaphase","Downstream signaling of activated FGFR4",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Cyclin A/B1/B2 associated events during G2/M trans
ition","Signaling by FGFR3 point mutants in cancer","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","Imatinib-resistant PDGFR mutants","The role of Nef in 
HIV-1 replication and disease pathogenesis","Interleukin-2 signaling","Dasatinib-resistant KIT mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the pla
sma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","MyD
88-independent TLR4 cascade","Regulation of TP53 Activity","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Negative regulation of MAPK pathway","Signalling to ERK5","Role of ABL in ROBO-SLIT signal
ing","ISG15 antiviral mechanism","Interleukin-1 signaling","FGFR2 mutant receptor activation","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Interleukin-15 signaling",
"CRMPs in Sema3A signaling","Regulation of IFNA signaling","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activity","Chk1/Chk2(Cds1) medi
ated inactivation of Cyclin B:Cdk1 complex","Activated NTRK3 signals through PI3K","Signaling by activated point mutants of FGFR1","FCGR3A-mediated phagocytosis","PI3K Cascade","EGFR Transactivation b
y Gastrin","Separation of Sister Chromatids","FRS-mediated FGFR4 signaling","Prolonged ERK activation events","FGFR3 mutant receptor activation","Nef-mediates down modulation of cell surface receptors
 by recruiting them to clathrin adapters","Nef and signal transduction","FCGR3A-mediated IL10 synthesis","Sema4D induced cell migration and growth-cone collapse","MAP kinase activation","Signalling to
 RAS","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Acetylation","Regulation of TP53 Activity through Phosphorylation","Negative feedback regulation of MAPK pathway","Sem
a4D mediated inhibition of cell attachment and migration","Activated point mutants of FGFR2","APC/C:Cdc20 mediated degradation of mitotic proteins","Long-term potentiation","ARMS-mediated activation",
"Signaling by activated point mutants of FGFR3","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","activated TAK1 mediates p38 MAPK activation"
,"IKK complex recruitment mediated by RIP1","Frs2-mediated activation","PI5P Regulates TP53 Acetylation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","APC:Cdc
20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BDBM6568,GTPL5699,DTXSID90332241,SYN1061,BCPP000124,BCP02294,EX-A2125,EXA2125,ZINC2047743,AKOS026750643,BCP9001059,PD173955,260415-63-2,260415632,PD-173955,"Pd 173955",CHEMBL386051,PD-0173955,PD01739
55,CHEBI:49791,C21H16cl2N4OS,PubChem22476,PD-17395,PD17395,SCHEMBL256712,CS-3550,CS3550,DB025,T3063,SY-PD173955,S7269}

> <pdid>
PD007860

> <targets>
{BCR-ABL,c-Src,Bcr-Abl}

> <classes>
{}

> <pubchem_cids>
{447077}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    2.5866   -7.5059    0.0000 C   0  0
    2.5902   -6.0059    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0076    0.0000 O   0  0
    5.1958   -1.5068    0.0000 C   0  0
    6.4961   -0.7590    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.8976    0.7463    0.0000 C   0  0
    2.5985    1.4963    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    3.9017    3.7453    0.0000 C   0  0
    1.2995    0.7463    0.0000 C   0  0
   -0.0018    1.4940    0.0000 O   0  0
   -1.2998    0.7422    0.0000 C   0  0
    1.2995   -0.7537    0.0000 C   0  0
    0.0013   -1.5068    0.0000 O   0  0
    0.0034   -3.0068    0.0000 C   0  0
    2.5986   -1.5037    0.0000 C   0  0
    2.5693   -4.4875    0.0000 N   0  0
    2.5745   -2.9875    0.0000 C   0  0
    1.2675   -5.2326    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1863   -7.5109    0.0000 C   0  0
    6.4838   -8.2636    0.0000 C   0  0
    7.7844   -7.5162    0.0000 C   0  0
    7.7875   -6.0162    0.0000 C   0  0
    6.4900   -5.2636    0.0000 C   0  0
   11.5875   -0.3821    0.0000 O   0  0
   11.5875   -1.8821    0.0000 C   0  0
   10.2882   -2.6317    0.0000 O   0  0
   12.8875   -2.6321    0.0000 C   0  0
   14.1874   -1.8821    0.0000 C   0  0
   14.1889   -0.3813    0.0000 C   0  0
   12.8903    0.3696    0.0000 O   0  0
   15.4881    0.3683    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  8  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18455

> <plate>
PLATE 006

> <well>
P19

> <supplier_cmpd_name>
Trimebutine maleate

> <ctcr_id>
534

> <supplier_cmpd_id>
T1197

> <smiles>
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate","2(Dimethylamino)2phenylbutyl 3,4,5trimethoxybenzoate maleate","Trimebutine maleate",34140-59-5,34140595,"Trimebutine (maleate)","Tr
imebutine maleate salt",Polibutin,UNII-DKM38HXX5A,UNIIDKM38HXX5A,UNII-H4XZJ9GX7T,UNIIH4XZJ9GX7T,Debridat,DKM38HXX5A,H4XZJ9GX7T,SMR000058893,MLS00,T1197,SAM001246747,1505011,CPD000471622,"TRIMEBUTINE M
ALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{"opiod receptor agonist",antispasmodic}

> <pubchem_cids>
{5282423,5388977}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 S   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -2.6569    8.1199    0.0000 O   0  0
   -5.0256    7.0513    0.0000 N   0  0
   -5.6437    8.4190    0.0000 C   0  0
   -7.1360    8.5706    0.0000 C   0  0
   -8.0134    7.3540    0.0000 C   0  0
   -7.7509    9.9388    0.0000 C   0  0
   -6.8735   11.1554    0.0000 C   0  0
   -5.3812   11.0039    0.0000 C   0  0
   -4.7663    9.6357    0.0000 C   0  0
   -3.2739    9.4842    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7833   -6.0153    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18456

> <plate>
PLATE 006

> <well>
P20

> <supplier_cmpd_name>
Dasatinib

> <ctcr_id>
6468

> <supplier_cmpd_id>
T1448

> <smiles>
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <pd_targets>
{EPHB6,ERBB4,LCK,SRC,ABL1,BCR,BTK,EPHA2,CSK,CSNK1E,EPHB1,EPHB4,TUBA1A,RAF1,RET,RIPK2,PDGFRA,MAP4K3,BLK,MAP4K4,BMX,MAP4K2,TESK1,EPHA1,EGFR,ERBB2,FGFR1,KIT,TYK2,BMPR1B,PLK4,LIMK1,LIMK2,MAP2K1,SIK2,ACVR2
A,GAK,DDR2,IRAK4,ACVRL1,COQ8A,TAOK2,TAOK3,CDPK1,DYRK3,MAPK14,MAP4K1,PDGFRB,SLK,HTR2A,BRAF,FGR,FGFR2,NLK,FLT3,KCNH2,NORA,EPHB3,WEE2,JAK2,STK4,STK10,DDR1,STK36,EPHA8,FLT1,SBK1,TNIK,TXK,EPHB2,MINK1,MAPK1
1,ACVR1B,ACVR1,MAP4K5,TEC,DMPK,REP,KDR,FRK,WEE1,MAP3K20,TGFBR1,PTK6,SIK3,YES1,MAP3K19,MAP3K7,NEK11,MAPK12,MAPK13,HCK,JAK3,CDC42BPA,AURKA,FGFR3,MAP3K3,CYP3A4,STK26,ABL2,SIK1,SRMS,SYK,EIF2AK4,MAP3K13,PI
K3CA,PKMYT1,CSF1R,EPHA4,STK25,LYN,MAP2K2,CDC42BPB,TGFBR2,CDC42BPG,ACVR2B,EPHA6,MAP2K5,TNK2,PIK3CD,MTOR,MAP3K4,ULK3,ERBB3,MYLK2,FYN,TNNI3K,TAOK1,EPHA5,NEK2,AXL,VRK2,HTT,AURKB,EPHA3,PKN2,FES,STK35,MAP3K
10,BMPR1A,MAP3K2,ITK,ABCB11,MYT1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4,SCN5A,STAT5B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Structural protein","Membrane receptor","Ion channel",Transporter,"Transcription factor",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytoc
hrome P450",Transferase,"Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated ca
lcium channel","Voltage-gated sodium channel","TK protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein 
kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Voltage-gated potassium channel","AGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","AB
CC subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family",
"Tyrosine protein kinase Eph family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK 
family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","TKL protein kinase LISK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","TKL prote
in kinase STKR family","Other protein kinase PLK family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","TKL
 protein kinase IRAK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Serotonin receptor","Other protein kinase WEE family","Other protein kinase ULK family","Tyrosine prot
ein kinase VEGFR family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","TKL protein kinase MLK family","STE protein kinase STE11 family","Other protein kinase NEK family","Other 
protein kinase AUR family","Cytochrome P450 3A4","Tyrosine protein kinase Syk family","Other protein kinase PEK family","Tyrosine protein kinase Ack family","Atypical protein kinase PIKK family","CAMK
 protein kinase MLCK family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase Fer family","Other protein kinase NKF4 family","STE protein kinase KHS subfam
ily","STE protein kinase MSN subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase QIK subfamily","TKL prot
ein kinase STKR Type 2 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase n
mo subfamily","Other protein kinase WEE1","STE protein kinase MST subfamily","TKL protein kinase STKR1","AGC protein kinase GEK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 s
ubfamily","Other protein kinase Nek11","STE protein kinase MEKK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm","Other protein kinase GCN2 subfamily","TKL protein kinase LZK subfami
ly","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"G protein-coupled receptors","Voltage-gated ion channels","Anti-infective 
targets","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmo
dulin-dependent protein kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Viral protein t
argets","CYP3 family","Lipid modifying kinases","ABCB subfamily","ABCC subfamily","Voltage-gated sodium channels","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE2
0 family","Other protein kinases","STE7 family","CAMK-like (CAMKL) family","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinas
es (MAP kinases)","Voltage-gated potassium channels","DMPK family","Coronavirus (CoV) proteins","STE11 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","Myosin Light Chain Kinase (MLCK) family","Vaccina related kinase (VRK) family","Protein kinase N (PKN) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine
 kinases (nRTKs)","RAF family","Receptor interacting protein kinase (RIPK) family","KHS subfamily","MSN subfamily","LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","P
olo-like kinase (PLK) family","QIK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","ABC1-B subfamily","TAO subfamily","Dyrk2 subfamily","p38 s
ubfamily","SLK subfamily","nmo subfamily","WEE family","MST subfamily","Unc-51-like kinase (ULK) family","NKF1 family","GEK subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","YSK subfamily","PEK family","FRAP subfamily","NKF4 family","Type XIII RTKs: Ephrin receptor family","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family","Abl family","Tec family","Csk family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TESK subfamily","Type V RTKs
: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","LIMK subfamily","Type II receptor serine/threonine kinases","Type XVI RTKs: D
DR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","TAK1 subfamily","Syk family","GCN2 subfamily","LZK subfamily","Ack family","HH
498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System",Disease,"Signal Transduction","Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Cell-Cell c
ommunication","Vesicle-mediated transport","Extracellular matrix organization","Muscle contraction","Programmed Cell Death","Circadian Clock",Hemostasis,"Nervous system development","Transmission acro
ss Chemical Synapses","Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"MAPK family signaling ca
scades","Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of lipids","Cell junction organization","Signaling by GPCR","Cytokine Signaling in Immune sy
stem","Signaling by TGFB family members","Signaling by NODAL","Membrane Trafficking","Non-integrin membrane-ECM interactions","Intracellular signaling by second messengers","Signaling by WNT","Cardiac
 conduction","Signaling by Hippo","Cell Cycle Checkpoints",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hedgehog","Signaling by Rho GTPases","Adaptive Immune System","Platelet 
activation","signaling and aggregation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Signaling by NTRKs","Leishmania infection","Oncogenic MAPK si
gnaling","Mitotic G2-G2/M phases","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Generic Transcription Pathway","Cellular Senescence","Phospholipid metabolism",
"Cell-extracellular matrix interactions","GPCR downstream signalling","Signaling by FGFR in disease","Signaling by KIT in disease","Interferon Signaling","Signaling by BMP","Regulation of signaling by
 NODAL","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","GPCR ligand binding","Beta-catenin independent WNT signaling","Signaling by Insulin receptor","Phase 3 - rapid repolarisat
ion","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","Ion homeostasis","SARS-CoV Infections","
G2/M Checkpoints","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Apoptotic execution phase","Signaling by PTK6","Response of EIF2AK4 (G
CN2) to amino acid deficiency","Hedgehog 'on' state","M Phase","Regulation of mitotic cell cycle","RHO GTPase Effectors","TCR signaling","Metabolism of steroids","Response to elevated platelet cytosol
ic Ca2+","EPH-Ephrin signaling","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Signaling by RAS mutants","G
2/M Transition","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Oxidative Stress Induced Senesc
ence","PI Metabolism","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","G alpha (q) signalling events","Semaphorin interactions","Signaling by FGFR1 in disease","Dr
ug resistance of KIT mutants","Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Negative regulation of the PI3K/AKT network","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Ca2+ pathway","Insulin receptor signalling cascade","G1 Phase","VEGF ligand-receptor interactions","
FCERI mediated Ca+2 mobilization",Interleukin-3,"Interleukin-5 and GM-CSF signaling","SARS-CoV-1 Infection","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Loss of Function of S
MAD2/3 in Cancer","Toll Like Receptor 4 (TLR4) Cascade","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Signaling by FGFR3 in disease","Interleukin-1 family signaling","Biosynth
esis of DHA-derived SPMs","Apoptotic cleavage of cellular proteins","Signaling by ROBO receptors","PTK6 Down-Regulation","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","APC/C-m
ediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","RHO GTPases activate PKNs","Generation of second messenger molecules","Bile acid and bile salt metabolism","Platelet 
degranulation","L1CAM interactions","EPHB-mediated forward signaling","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Leish
mania phagocytosis","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Centrosome maturation","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane
","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","S
ema4D in semaphorin signaling","FGFR1 mutant receptor activation","Dasatinib-resistant KIT mutants","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","FGFR2 mutant receptor activation","IRS-mediated signalling","Cyclin D associat
ed events in G1","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activit
y","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88-independent TLR4 cascade","Interleukin-15 signaling","Regulation of TP53 Ac
tivity","Signaling by FGFR3 point mutants in cancer","Interleukin-1 signaling","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Cyclin A/B1/B2 associated events during G2/M transition"
,"Signalling to ERK5","Interleukin receptor SHC signaling","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activit
y","CRMPs in Sema3A signaling","Synthesis of bile acids and bile salts","Interaction between L1 and Ankyrins","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recrui
ting them to clathrin adapters","Signalling to RAS","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","Negative feedback regulation
 of MAPK pathway","MAP kinase activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Signaling by activated point mutants of FGFR1","Prolonged ERK acti
vation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Serotonin receptors","FCGR3A-mediated IL10 synthesis","Activated point mutants of FGFR2","PI3K Cascade","Replication of the SARS
-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation","FGFR3 mutant receptor activation","Biosynthesis of maresin-li
ke SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclear
 Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nef Mediated CD4 Down-regulation","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated 
TAK1 mediates p38 MAPK activation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 co
mplex","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initi
ation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{ABL1,ABL2,BLK,EPHA2,FGR,FRK,FYN,HCK,KIT,LCK,LYN,PDGFRB,SRC,SRMS,STAT5B,YES1}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","ephrin inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Dasatinib,302962-49-8,302962498,Sprycel,BMS-354825,BMS354825,"BMS 354825","Dasatinib anhydrous","Dasatinib (anhydrous)","Dasatinib (BMS-354825)","Dasatinib (BMS354825)","anh. dasatinib",UNII-X78UG0A0
RN,UNIIX78UG0A0RN,"anhydrous dasatinib","dasatinib (anh.)",CHEMBL1421,X78UG0A0RN,CHEBI:49375,NSC732,T1448,T1448L,732517,S1021,"NSC 732517","Dasatinib monohydrate",dasatinib,DASATINIB}

> <pdid>
PD003446

> <targets>
{Abl/Src,c-Kit,Bcr-Abl,Src-bcr-Abl,SRC,Src,ABL,PDGFR,Apoptosis,Autophagy}

> <classes>
{BCR/ABL/Src inhibitor,Angiogenesis,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3062316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8919   -4.7570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.4696   -5.4919    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 10 26  1  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18457

> <plate>
PLATE 006

> <well>
P21

> <supplier_cmpd_name>
Nitrendipine

> <ctcr_id>
2333

> <supplier_cmpd_id>
T0119

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC)C

> <pd_targets>
{BLM,CACNA1C,CACNA1D,CACNA1F,CACNA1S,PTAFR,LMNA,MAPT,ABCB11,KCNN4,SCN1A,SCN2A,SCN3A,FTL,ADORA2A,KCNH2,ADORA1,PMP22,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GMNN,ADORA3,ABCB1,CYP2C19,MTOR,TRPA1,CYP2
C9,CACNA2D1,CACNB2,CACNA2D2,CACNA1H,CYP1A2,NFKB1,THPO,KMT2A,MEN1,TSHR,CYP3A4,HIF1A,CYP2D6,LEF}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Unclassified protein","Auxiliary transport protein","Voltage-gated ion channel","Family A G pro
tein-coupled receptor","Primary active transporter","Cytochrome P450",Kinase,"Calcium channel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family","Voltage-gated calci
um channel","Small molecule receptor (family A GPCR)","ATP-binding cassette","Potassium channels","Voltage-gated sodium channel","Cytochrome P450 family 2","Protein Kinase","Transient receptor potenti
al channel","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Calcium-activated potassium channel","Nucleotide-like receptor (family A GPCR)","Voltage-gated potassium channel","Cytochrome
 P450 family 2C","Atypical protein kinase group","PAF receptor","Adenosine receptor","Cytochrome P450 2C19","Atypical protein kinase PIKK family","Cytochrome P450 2C9","Atypical protein kinase FRAP su
bfamily","Epigenetic regulator","Transcription factor",Reader,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1A","Glycohor
mone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2D6",Protease,"Metallo protease","Metallo protease MAE clan","Metall
o protease M34 family"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Platelet-a
ctivating factor receptor","ABCB subfamily","Potassium channels","Voltage-gated calcium channels","Adenosine receptors","CYP2 family: drug metabolising subset",Atypical,"Transient Receptor Potential c
hannels","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","CYP1 family","Glycoprot
ein hormone receptors","CYP3 family"}

> <pathway_reactome>
{"DNA Repair","Immune System","Cell Cycle","Neuronal System",Metabolism,"Vesicle-mediated transport","Developmental Biology",Disease,"Muscle contraction","Signal Transduction","Gene expression (Transc
ription)","Transport of small molecules","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Potassium Channe
ls","Membrane Trafficking","Nervous system development","Infectious disease","Cardiac conduction","Signaling by GPCR","Abacavir transport and metabolism","Biological oxidations","RNA Polymerase II Tra
nscription","Ion channel transport","Integration of energy metabolism","Homology Directed Repair","Interferon Signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Me
tabolism of steroids","Ca2+ activated K+ channels","trans-Golgi Network Vesicle Budding","Axon guidance","Leishmania infection","Phase 3 - rapid repolarisation","GPCR ligand binding","EGR2 and SOX10-m
ediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","St
imuli-sensing channels","Regulation of insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interferon gamma signaling","Mitotic Metaphase and Anaphase","A
ctivation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Golgi Associated Vesicle Biogenesis","NCAM signaling for neurite out-growth","Leishmania parasite growth and 
survival","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","TRP channels",Adrenaline,"noradrenaline inhibits
 insulin secretion","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","NCAM1 interactions","Anti-inflammat
ory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Activation of the pre-replicative complex",Xenobiotics,"Regulation of TP53 Activity","Homologous DNA Pai
ring and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inf
lammatory cytokines production","Adenosine P1 receptors","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiatio
n of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation",Hemostasis,"Cellular responses to external stimuli","Platelet activation","signaling and aggregation","Cellular responses to st
ress","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Interleukin-1 family signaling","B
iosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 signaling","Biosynthesis of maresins","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{CACNA1D,CACNA2D1,KCNN4}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{nitrendipine,39562-70-4,39562704,Baypress,Bayotensin,Nidrel,Nitrendipin,Nitrendipinum,Bay-e-5009,Baye5009,Nitrendipino,Bylotensin,Deiten,"BAY e 5009","Nitrendipinum (INN-Latin)","Nitrendipinum (INNLa
tin)","Nitrendipino (INN-Spanish)","Nitrendipino (INNSpanish)",CHEBI:7582,MFCD00082255,MLS000069349,NCGC00015713-07,NCGC0001571307,T0119,Prestw-916,Nitrendipine}

> <pdid>
PD002662

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4507}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3009   -3.7516    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 N   0  0
   -6.7425   -4.1498    0.0000 C   0  0
   -7.8605   -5.1498    0.0000 C   0  0
   -9.2856   -4.6816    0.0000 C   0  0
   -9.5926   -3.2133    0.0000 C   0  0
   -8.4746   -2.2133    0.0000 C   0  0
   -7.0495   -2.6815    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  2  0
 23 24  1  0
 24 16  2  0
 14 25  1  0
 25 10  1  0
 25 26  2  0
 26  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18458

> <plate>
PLATE 006

> <well>
P22

> <supplier_cmpd_name>
SU6656

> <ctcr_id>
6535

> <supplier_cmpd_id>
T6997

> <smiles>
CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2c1

> <pd_targets>
{ALDH1A1,STK3,PMP22,AMPC,SRC,BRSK2,ALK,NFKB1,BLM,FYN,AURKB,RECQL,KMT2A,RAB9A,STAT6,CHRM1,HBB,CYP2C9,GMNN,LCK,AURKC,YES1,LYN,MAPT,NPC1,CYP2D6,MAPK1,FLT3,MEN1,CYP2C19,CYP1A2,LMNA,ALOX15,NPSR1,CYP3A4,SMN
1,FTL,HIF1A,TGR,LEF,RET,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Membrane receptor","Secreted protein",Transporter,"Other nuclear protein",Oxidoreductase,Kinase,
Hydrolase,Reader,"Family A G protein-coupled receptor","Cytochrome P450",Protease,"Protein Kinase",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cysteine protease",
"Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Metallo protease","STE protein kinase group","TK protein kinase group
","CAMK protein kinase group","TKL protein kinase group","Other protein kinase group","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 family 2D","CMGC pro
tein kinase group","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Tudor domain","Metallo protease MAE clan","Atypical protein kinase group","STE prot
ein kinase STE20 family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","TKL protein kinase STKR family","Other protein kinase AUR family","Acetylcholine receptor","Cytochrome
 P450 2C9","Cysteine protease C1A family","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","Cytochrome P450 2C19","Cytochrome P450 1A1","Neuropeptide rece
ptor","Cytochrome P450 3A4","Metallo protease M34 family","Tyrosine protein kinase Ret family","Atypical protein kinase PIKK family","STE protein kinase MST subfamily","CAMK protein kinase BRSK subfam
ily","TKL protein kinase STKR Type 1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","Chromatin modifying enzymes","Transcription factors","G protein-coupled receptors","Cytochrome P45
0","SLC superfamily of solute carriers","Eicosanoid turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinase
s","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcription factors","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family",Lipoxygenases,"Neuropeptide S receptor","CYP3 family",Atypical,"STE20 family","TK: Tyrosine kinase","CAMK-like (CAMKL) family","Other protei
n kinases","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","MST subfamily","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","R
eceptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","ERK subfamily","FRAP subfamily","Src family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Immune System","DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Neuronal System","Transport of small molecules","Metaboli
sm of RNA","Vesicle-mediated transport","Cellular responses to external stimuli","Biological oxidations","Signaling by Hippo","Nervous system development","Signaling by Receptor Tyrosine Kinases","Cyt
okine Signaling in Immune system","DNA Double-Strand Break Repair","Infectious disease",Mitotic,"RNA Polymerase II Transcription","Signaling by Rho GTPases","Innate Immune System","Signaling by GPCR",
"Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Metabolism of non-coding RNA","Membrane Trafficking","Cellular responses to str
ess","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by NTRKs","Signaling by Interleukins","Homology Directed Repair","HIV Infect
ion","M Phase","Generic Transcription Pathway","Rho GTPase cycle","Cytosolic sensors of pathogen-associated DNA","GPCR ligand binding","Neutrophil degranulation","Mitotic G1 phase and G1/S transition"
,"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Toll-like Receptor Cascades","Signaling by Insulin receptor","Biosynthesis of 
specialized proresolving mediators (SPMs)","snRNP Assembly","trans-Golgi Network Vesicle Budding","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Axon guidance","Ethanol oxida
tion","Signaling by NTRK1 (TRKA)","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Host Interactions of HIV factors","Mitotic Metaphase a
nd Anaphase","Transcriptional regulation by RUNX1","RHOBTB GTPase Cycle","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by subst
rate type","G1/S Transition","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","LDL clearance","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor si
gnalling cascade","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"
,"Uptake and function of anthrax toxins","RET signaling","Transcriptional Regulation by TP53","Signalling to ERKs","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","The role of N
ef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RHOBTB3 ATPase cycle","STAT6-mediated indu
ction of chemokines","Amine ligand-binding receptors",Xenobiotics,"Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor a
ctivation events","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Regulation of TP53 Activity","Signalling to RAS","MAP
3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Nef and signal transduction","Separation of Sister Chromatids","Muscarinic acetylcholine receptors","CYP2E1 react
ions","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Activation of AMPK downstream of NMDARs","MAP kinase activation
","PI3K Cascade","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-
inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange
","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs 
are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL1737451,CHEBI:91462,DTXSID601017226,HMS3372L02,BCP14728,NCGC00346933-01,NCGC0034693301,AK547748,FT-0700292,FT0700292,T6997,"EMD 572635",SU6656,572635,"SU 6656"}

> <pdid>
PD002623

> <targets>
{Src,SRC}

> <classes>
{}

> <pubchem_cids>
{5309}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   10.3481    3.9149    0.0000 C   0  0
    9.6026    2.6133    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3481    3.9045    0.0000 C   0  0
    8.0936    5.2061    0.0000 C   0  0
    9.5936    5.2113    0.0000 C   0  0
    7.3390    6.5025    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18459

> <plate>
PLATE 007

> <well>
A3

> <supplier_cmpd_name>
KX1-004

> <ctcr_id>
12356

> <supplier_cmpd_id>
T1812

> <smiles>
c1cc(cc(c1)O)CNC(=O)c1cc2c([nH]1)ccc(c2)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X100,KX1-004,KX1004,518058-84-9,518058849,5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide,5FluoroN(3hydroxybenzyl)1Hindole2carboxamide,5-fluoro-N-((3-hydroxyphenyl)methyl)-1H-indole-2-carboxamid
e,5fluoroN((3hydroxyphenyl)methyl)1Hindole2carboxamide,5-fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide.,5fluoroN(3hydroxybenzyl)1Hindole2carboxamide.,C16H13FN2O2,SCHEMBL2735774,AOB87119,BCP09750,
EX-A2088,EXA2088,3339A,T1812}

> <pdid>
PD055848

> <targets>
{Src-PTK,Src}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{21014417}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18460

> <plate>
PLATE 007

> <well>
A4

> <supplier_cmpd_name>
Stiripentol

> <ctcr_id>
1300

> <supplier_cmpd_id>
T4498

> <smiles>
CC(C)(C)C(O)/C=C/c1ccc2OCOc2c1

> <pd_targets>
{GABRA1,GABRB2,GABRG2,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LDHA,LDHB}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Oxidoreductase,"GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism"}

> <broad_targets>
{GABRA3}

> <broad_moa>
{"GABA uptake inhibitor"}

> <synonyms>
{STIRIPENTOL,Diacomit,49763-96-4,49763964,"BCX 2600",BCX-2600,BCX2600,"1-(Benzo(d)(1,3)dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol","1(Benzo(d)(1,3)dioxol5yl)4,4dimethylpent1en3ol",MFCD00869310,"1-(1,3-Be
nzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol","1(1,3Benzodioxol5yl)4,4dimethyl1penten3ol","4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol","4,4Dimethyl1((3,4methylenedioxy)phenyl)1penten3ol",
NCGC0,T4498,SAM001247042,Stiripentol,CPD000449279}

> <pdid>
PD002858

> <targets>
{Cytochrome P450}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5311454}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 13 19  1  0
 12 20  1  0
  3 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18461

> <plate>
PLATE 007

> <well>
A5

> <supplier_cmpd_name>
Scutellarein

> <ctcr_id>
11478

> <supplier_cmpd_id>
T3319

> <smiles>
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)O)O)O)O

> <pd_targets>
{PKM,UGT1A1,NA,CYP1A1,GRK6,AMY1A,CYP1B1,AURKB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PTPRS,XDH,NEU2,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor",Transferase,Hydrolase,"Cytochrome P450",Kinase,"Ligand-gated ion channel",Phosphatase,Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 1","Protein
 Kinase","GABA-A receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1A","AGC protein kinase group","Cytochrome P450 family 1B","Other protein kinase group",
"Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 1A1","AGC protein kinase GRK family","Cytochrome P450 1B1","Other protein kinase AUR family","Receptor ty
rosine-protein phosphatase","Nuclear hormone receptor subfamily 1 group C member 3","AGC protein kinase GRK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","1.-.-.- Oxidoreductases","Nuclear hormone receptors"
,"CYP1 family","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Receptor tyrosine phosphatase (RTP) family","1C. Peroxisome proliferator-activated receptors","G protein-coupled receptor ki
nases (GRKs)","Other protein kinases","GRK4 subfamily","Aurora kinase (Aur) family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Gene expression (Transcription)","Metabolism of carbohydrates","Diseases of metabolism","Infectious disease","Biologica
l oxidations","Signaling by GPCR",Mitotic,"Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","Post-translational protein modification","RNA Polymerase II Transcription","Glucose meta
bolism","Metabolic disorders of biological oxidation enzymes","Influenza Infection","Phase I - Functionalization of compounds","GPCR downstream signalling","M Phase","Signaling by NTRKs","Nucleobase c
atabolism","Asparagine N-linked glycosylation","Generic Transcription Pathway",Glycolysis,"Defective UGT1A1 causes hyperbilirubinemia","Virus Assembly and Release","Cytochrome P450 - arranged by subst
rate type","G alpha (s) signalling events","Mitotic Metaphase and Anaphase","Signaling by NTRK3 (TRKC)","Purine catabolism","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchari
de","LLO) and transfer to a nascent protein","Transcriptional Regulation by MECP2","Assembly of Viral Components at the Budding Site",Xenobiotics,"Endogenous sterols","Mitotic Anaphase","Synthesis of 
substrates in N-glycan biosythesis","MECP2 regulates transcription factors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Separation of 
Sister Chromatids","Sialic acid metabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scutellarein,529-53-3,529533,6-Hydroxyapigenin,6Hydroxyapigenin,"5,6,7,4'-Tetrahydroxyflavone","5,6,7,4'Tetrahydroxyflavone","4',5,6,7-tetrahydroxyflavone","4',5,6,7tetrahydroxyflavone",SCUTELLARTLN,
"5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,6,7trihydroxy2(4hydroxyphenyl)4Hchromen4one","5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one","5,6,7trihydroxy2(4hydroxyphenyl)chromen4one
",UNII-P460GTI853,UNIIP460GTI853,5,T3319}

> <pdid>
PD052626

> <targets>
{Src}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{5281697}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  4 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18462

> <plate>
PLATE 007

> <well>
A6

> <supplier_cmpd_name>
Rhapontigenin

> <ctcr_id>
11809

> <supplier_cmpd_id>
T3776

> <smiles>
COc1c(cc(cc1)/C=C/c1cc(cc(c1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhapontigenin,500-65-2,500652,Protigenin,"(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol","(E)5(3Hydroxy4methoxystyryl)benzene1,3diol",CHEMBL113029,SCHEMBL1486816,HMS3648K18,"4-Methoxystilbene-3,3
',5'-triol","4Methoxystilbene3,3',5'triol",AMY40675,BCP15039,HY-N2229,HYN2229,2027AH,MFCD00017718,s9163,ZINC26981407,AKOS015915122,AC,T3776}

> <pdid>
PD021441

> <targets>
{CYP1A1,Bacterial,Cytochrome P450,Fungal}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320954}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.4521    3.1101    0.0000 N   0  0
  -11.4576    4.2232    0.0000 N   0  0
  -10.7097    5.5235    0.0000 C   0  0
   -9.2420    5.2139    0.0000 C   0  0
  -11.3223    6.8935    0.0000 C   0  0
  -12.7937    7.1580    0.0000 C   0  0
  -13.3013    8.5695    0.0000 C   0  0
  -12.3326    9.7148    0.0000 C   0  0
  -10.8564    9.4486    0.0000 C   0  0
  -10.3489    8.0370    0.0000 C   0  0
  -14.7777    8.8389    0.0000 N   0  0
  -15.2835   10.2520    0.0000 S   0  0
  -14.3129   11.3956    0.0000 O   0  0
  -13.8078    9.9834    0.0000 O   0  0
  -16.7600   10.5214    0.0000 C   0  0
  -17.7310    9.3781    0.0000 C   0  0
  -19.2066    9.6474    0.0000 C   0  0
  -19.7112   11.0599    0.0000 C   0  0
  -18.7402   12.2032    0.0000 C   0  0
  -17.2646   11.9340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 17  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18463

> <plate>
PLATE 007

> <well>
A7

> <supplier_cmpd_name>
BPR1J-097 hydrochloride (1327167-19-0(free base))

> <ctcr_id>
12357

> <supplier_cmpd_id>
T4261

> <smiles>
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5

> <pd_targets>
{FLT1,AURKA,FLT3,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type IV RTKs: VEGF (vascular endothel
ial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by VEGF","Generic Transcription Pathway","Signaling by In
sulin receptor","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerizat
ion","Regulation of TP53 Activity","IRS-mediated signalling","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PR1J09,bpr1j-097,bpr1j097,1327167-19-0,1327167190,CHEMBL1807392,BPR1J097,SCHEMBL12077294,AOB1332,BCP16866,EX-A2351,EXA2351,BDBM50349001,MFCD25976606,NSC767897,ZINC72178031,AKOS026750404,AKOS032960394
,NSC-767897,AS-35317,AS35317,HY-13537,HY13537,T2272,T4261,BPR1J-097,"BPR1J-097 hydrochloride (1327167-19-0(free base))"}

> <pdid>
PD056104

> <targets>
{FLT3}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{56673651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 O   0  0
   -5.1973   -1.5041    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 C   0  0
    6.4943    3.7532    0.0000 O   0  0
    6.4922    5.2532    0.0000 C   0  0
    6.4944    0.7470    0.0000 O   0  0
    6.4923   -0.7530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18464

> <plate>
PLATE 007

> <well>
A8

> <supplier_cmpd_name>
Corydaline

> <ctcr_id>
12358

> <supplier_cmpd_id>
T5S2360

> <smiles>
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC

> <pd_targets>
{CYP51}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Corydalin,d-Corydaline,dCorydaline,"Corydaline, (+)-","Corydaline, (+)",(+)-Corydaline;Corydalin,(+)Corydaline;Corydalin,NSC406036,NSC-298182,NSC298182,6018-35-5,6018355,"NSC 406036","Corydaline (+)"
,"(+)- Corydaline","(+) Corydaline","Berbine, 2,3,9,10-tetramethoxy-13-methyl-","Berbine, 2,3,9,10tetramethoxy13methyl",SCHEMBL20759649,DTXSID40975602,AKOS024429505,T5S2360,Corydaline}

> <pdid>
PD063730

> <targets>
{CYP2C,CYP2C9}

> <classes>
{Metabolism}

> <pubchem_cids>
{326549}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -6.4893    5.2669    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2931    5.2490    0.0000 C   0  0
   -3.8982    0.7550    0.0000 C   0  0
   -5.1971    1.5054    0.0000 N   0  0
   -6.4964    0.7559    0.0000 C   0  0
   -7.7975    1.5041    0.0000 N   0  0
   -9.0964    0.7523    0.0000 C   0  0
  -10.3979    1.4982    0.0000 C   0  0
  -11.6946    0.7442    0.0000 C   0  0
  -11.6899   -0.7558    0.0000 C   0  0
  -12.9873   -1.5101    0.0000 N   0  0
  -14.2899   -0.7663    0.0000 C   0  0
  -15.5854   -1.5223    0.0000 C   0  0
  -15.5784   -3.0223    0.0000 N   0  0
  -16.8740   -3.7784    0.0000 C   0  0
  -14.2759   -3.7662    0.0000 C   0  0
  -12.9804   -3.0102    0.0000 C   0  0
  -10.3886   -1.5017    0.0000 C   0  0
   -9.0919   -0.7477    0.0000 C   0  0
   -6.4970   -0.7441    0.0000 N   0  0
   -5.1982   -1.4946    0.0000 C   0  0
   -3.8989   -0.7451    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
 26 34  1  0
 34 35  2  0
 35 23  1  0
 21 36  2  0
 36 37  1  0
 37 38  2  0
 38 19  1  0
  6 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 42  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18465

> <plate>
PLATE 007

> <well>
A9

> <supplier_cmpd_name>
WH-4-023

> <ctcr_id>
12359

> <supplier_cmpd_id>
T1811

> <smiles>
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2)c(OC)c1

> <pd_targets>
{SRC,KDR,LCK,MAPK14}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","CMGC protein kinase MAPK family","CMG
C protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","p38 subfamily","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Signaling by Receptor Tyrosine Kinases","Infectious disease","Innate Immune System","Signaling by NTRKs","Signaling by VEGF","HIV Infection","Toll-like 
Receptor Cascades","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Signalling to ERKs","VEGFR2 mediated cell proliferation"
,"The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting 
them to clathrin adapters","MAP kinase activation","p38MAPK events","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
{LCK,SRC}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{H402,WH-4-023,WH4023,837422-57-8,837422578,HMSL10038,KIN001-112,KIN001112,KIN112,"CID 11844351",CHEMBL213100,GTPL8068,SCHEMBL5755186,"2-aminopyrimidine carbamate, 28","2aminopyrimidine carbamate, 28"
,BDBM17729,CHEBI:94644,AOB6574,C32H36N6O4,HMS3265G11,HMS3653D15,HMS3750E09,BCP10090,EX-A1078,EXA1078,2801AH,MFCD28138072,T1811}

> <pdid>
PD003233

> <targets>
{Src,Lck}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11844351}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18466

> <plate>
PLATE 007

> <well>
A10

> <supplier_cmpd_name>
Diosmetin

> <ctcr_id>
622

> <supplier_cmpd_id>
T1704

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP1B1,CYP1A1,CYP1A2,IPMK,AURKB,ABCC1,MAPK14,KDM1A,MAPK10,IP6K2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Cytochrome P450",Transferase,Kinase,"Primary active transporter",Eraser,"Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette","Lysine demethyla
se","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Other protein kinase group","ABCC subfamily","CMGC protein kinase group","Lysine-specific demethylase","Cytochrome P450 1B1","Cytochrome P4
50 1A1","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Catalytic receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP1 family","Receptor kinases",
"ABCC subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","Aurora kinase (Aur) family"
,"p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Inositol phosphate metabolism",Mitotic,"Metabolism of lipids","Innate Immune System","Intracellular signaling by
 second messengers","Cytokine Signaling in Immune system","Phase I - Functionalization of compounds","Synthesis of IPs in the nucleus","M Phase","Fatty acid metabolism","Toll-like Receptor Cascades","
PIP3 activates AKT signaling","Interferon Signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade"
,"PTEN Regulation","Interferon alpha/beta signaling","Endogenous sterols",Xenobiotics,"Mitotic Anaphase","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MyD88 cascade initiated on plasma membrane","
Regulation of PTEN gene transcription","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","MAP kinase activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{Diosmetin,520-34-3,520343,"Luteolin 4'-methyl ether","Luteolin 4'methyl ether","5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one","5,7dihydroxy2(3hydroxy4methoxyphenyl)4Hchromen4one",Sali
nigricoflavonol,4'-Methylluteolin,4'Methylluteolin,"3',5,7-trihydroxy-4'-methoxyflavone","3',5,7trihydroxy4'methoxyflavone","5,7,3'-Trihydroxy-4'-methoxyflavone","5,7,3'Trihydroxy4'methoxyflavone",5,7
-Dihydroxy-2-(3-hy,7Dihydroxy2(3hy,T1704,1504068,DIOSMETIN}

> <pdid>
PD010735

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281612}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
  -11.7520    3.6049    0.0000 C   0  0
  -12.7518    2.4866    0.0000 C   0  0
  -11.9973    1.1902    0.0000 C   0  0  1  0  0  0
  -12.5990   -0.1819    0.0000 N   0  0
  -11.7114   -1.3910    0.0000 C   0  0
  -14.0900   -0.3465    0.0000 C   0  0
  -10.5312    1.5072    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2440    0.0000 C   0  0
   -7.7981    5.9948    0.0000 F   0  0
   -5.2003    5.9937    0.0000 F   0  0
   -6.4989    6.7440    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1991   -2.9856    0.0000 C   0  0
   -6.5020   -3.7290    0.0000 C   0  0
   -7.7973   -2.9724    0.0000 N   0  0
   -7.7897   -1.4725    0.0000 C   0  0
   -6.4869   -0.7290    0.0000 N   0  0
   -5.1917   -1.4855    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 14  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27  9  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 35 42  2  0
 42 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18467

> <plate>
PLATE 007

> <well>
A11

> <supplier_cmpd_name>
Bafetinib

> <ctcr_id>
11505

> <supplier_cmpd_id>
T6311

> <smiles>
Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(c2cncnc2)n1

> <pd_targets>
{LYN,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Parasite infection","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania pha
gocytosis","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR,LYN}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","LYN tyrosine kinase inhibitor"}

> <synonyms>
{CHEMBL536073,SCHEMBL677506,CHEMBL206034,BDBM50208747,ZINC28571624,T6311,Bafetinib}

> <pdid>
PD015660

> <targets>
{Abl,Lyn}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{11215316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18468

> <plate>
PLATE 007

> <well>
A12

> <supplier_cmpd_name>
Apigenin

> <ctcr_id>
1229

> <supplier_cmpd_id>
T2175

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{THPO,KMT2A,MEN1,LMNA,NFKB1,HBB,CYP2C19,NFO,HIF1A,ALOX15,HPGD,CYP2D6,CYP3A4,GMNN,ABCB1,POL,GUSB,CSNK2A1,SYK,PIM1,MAPK10,LPO,ADORA2A,MAOB,TSHR,CYP1B1,XDH,PTGS2,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,
GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,NANH,GSK3B,IP6K2,TNKS,MYOC,FFP,MAOA,DPP3,EGFR,CYP19A1,TTR,NLRP3,CYP1A2,KDM4E,ALDH1A1,BACE1,ESR2,NA,HSD17B10,SMN1,TDP1,MAPT,PARP
1,CFTR,DPP4,CDK6,AKR1B1,ADORA1,LYZ1,ESR1,CDK5,CDK5R1,GSK3A,FABI,MAPK14,HSD17B3,AURKB,CA4,MPO,MUC1,DAPK1,CSNK2A2,CSNK2A3,CSNK2B,PYK,PMP22,APEX1,IPMK,TNKS2,BCHE,FLT3,CCNB1,CCNB2,CCNB3,CDK1,CYP1A1,THRB,N
PC1,IMPA1,APP,ACHE,CA2,CA3,CA1,RORC,GNAI1,RGS12,CYP2C9,PFMRK,MAPK1,NKX2-5,REP,PKM,ALD,NPSR1,LCK,AR,HSD17B1,AKR1B10,PSMB5,ABCG2,ABCC1,GATA4,NOX4,PPARG}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Ion channel",Reader,"
Cytochrome P450",Hydrolase,Oxidoreductase,"Primary active transporter",Kinase,"Family A G protein-coupled receptor",Protease,"Ligand-gated ion channel",Transferase,Eraser,"Nuclear receptor","Other ion
 channel",Lyase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","
Cytochrome P450 family 1","Serine protease","GABA-A receptor","Metallo protease","Cytochrome P450 family 19","Lysine demethylase","Aspartic protease","Nuclear hormone receptor subfamily 3","Methyl-lys
ine/arginine binding protein","Chloride channel","Nuclear hormone receptor subfamily 1","Cysteine protease","Threonine protease","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P45
0 family 3A","ABCB subfamily","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Nucleotide-like receptor (family A GPCR)","Glycohormone re
ceptor","Cytochrome P450 family 1B","Serine protease PA clan","Metallo protease MAE clan","Cytochrome P450 family 19A","Cytochrome P450 family 1A","Jumonji domain-containing","Aspartic protease AA cla
n","Nuclear hormone receptor subfamily 3 group A","Tudor domain","Cystic fibrosis transmembrane conductance regulator","Serine protease SC clan","Nuclear hormone receptor subfamily 1 group A","Cystein
e protease CA clan","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","Threonine protease PBT clan","ABCG subfamily
","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Other protein kinase CK2 family","Tyrosine protein kinase Syk fami
ly","CAMK protein kinase PIM family","CMGC protein kinase MAPK family","Adenosine receptor","Cytochrome P450 1B1","Serine protease S1A subfamily","CMGC protein kinase GSK family","Metallo protease M49
 family","Tyrosine protein kinase EGFR family","Cytochrome P450 19A1","Cytochrome P450 1A1","Aspartic protease A1A subfamily","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S
9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase CDK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGF
R family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Neuropeptide receptor","
Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group C member 4","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","Kinases (EC 2.7.x.x)","G
 protein-coupled receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Peptidases and proteinases","Poly ADP-ribose polymerases",Transthyretin,"Chromatin modifying enzymes","Nuclear hormone r
eceptors","Other ion channels","Carbonic anhydrases","Acetylcholine turnover","SLC superfamily of solute carriers","Inositol phosphate turnover","Anti-infective targets","2.7.1.40 Pyruvate kinases","N
ADPH oxidases","CYP2 family: drug metabolising subset",Lipoxygenases,"Prostaglandin synthases","CYP3 family","ABCB subfamily","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","Adenosine receptors","Glycoprotein hormone receptors","CYP1 family",Cyclooxygenase,"PA: Serine (S) Peptidases","MA: Metallo (M) Peptidases",CYP11,CYP17,C
YP19,"CYP20 and CYP21 families","Pattern recognition receptors","1.14.11.- Histone demethylases","AA: Aspartic (A) Peptidases","Steroid hormone receptors","Chloride channels","SC: Serine (S) Peptidase
s","1A. Thyroid hormone receptors","SLC65 NPC-type cholesterol transporters","Inositol monophosphatase","1F. Retinoic acid-related orphans","Viral protein targets","Neuropeptide S receptor","PB: Threo
nine (T) Peptidases","ABCG subfamily","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Other protein kinases","TK: Tyrosine kinase","PIM family","Mitogen-activated protein kinases (
MAP kinases)","S1: Chymotrypsin","Glycogen synthase kinase (GSK) family","M49: Dipeptidyl-peptidase III","NOD-like receptor family","A1: Pepsin","3A. Estrogen receptors",CFTR,"S9: Prolyl oligopeptidas
e","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","T1: Proteasome","Casein kinase 2 (CK2) family","Non-recept
or tyrosine kinases (nRTKs)","JNK subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","p38 subfamily","Aurora kinase (Aur) family","ERK subfamily","Syk family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Metabolism of RNA
","DNA Repair","Neuronal System",Autophagy,"Transport of small molecules","Programmed Cell Death","Developmental Biology","Platelet activation","signaling and aggregation",Mitotic,"Cytokine Signaling 
in Immune system","Innate Immune System","Biological oxidations","Cellular responses to stress","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","RNA Polymerase II T
ranscription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of nucleotides","Intracellular signaling by second messengers","Signal
ing by GPCR","Amyloid fiber formation","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Transmission across Chemical Synapses",Macroautophag
y,"Peptide hormone metabolism","O2/CO2 exchange in erythrocytes",Apoptosis,"Nervous system development","Base Excision Repair","Inositol phosphate metabolism","Signaling by Receptor Tyrosine Kinases",
"Post-translational protein modification","Plasma lipoprotein assembly",remodeling,"and clearance","Reversible hydration of carbon dioxide","Metabolism of carbohydrates","Metabolism of vitamins and co
factors","Platelet Aggregation (Plug Formation)","M Phase","Signaling by Interleukins","Neutrophil degranulation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Biosynthesi
s of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Leishma
nia infection","FLT3 signaling in disease","Toll-like Receptor Cascades","ROS and RNS production in phagocytes","Nucleobase catabolism","Complement cascade","SARS-CoV Infections","Interferon Signaling
","PIP3 activates AKT signaling","GPCR downstream signalling","Influenza Infection","Branched-chain amino acid catabolism","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Neurotransmitter recepto
rs and postsynaptic signal transmission","Selective autophagy","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids","GPCR ligand binding","Fatty acid metabolism","Erythrocytes ta
ke up carbon dioxide and release oxygen","Diseases of glycosylation","Caspase activation via extrinsic apoptotic signalling pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","R
esolution of Abasic Sites (AP sites)","Synthesis of IPs in the nucleus","Phospholipid metabolism","Signaling by Insulin receptor",SUMOylation,"Plasma lipoprotein clearance","Synthesis of IP2",IP,"and 
Ins in the cytosol","Glucose metabolism","HIV Infection","Metabolism of fat-soluble vitamins","Regulation of mitotic cell cycle","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cyto
chrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G1/S Transit
ion",Mucopolysaccharidoses,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Events associat
ed with phagocytolytic activity of PMN cells","Amine Oxidase reactions","Purine catabolism","Regulation of Complement cascade","SARS-CoV-1 Infection","Interferon alpha/beta signaling","PTEN Regulation
","G alpha (q) signalling events","G alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Ethanol oxidation","Negative regulation of the PI3K/AKT network","Virus Assembly and R
elease","Activation of NMDA receptors and postsynaptic events","Influenza Viral RNA Transcription and Replication",Aggrephagy,Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G1 Phase"
,"Metabolism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Fatty acyl-CoA biosynthesis","Diseases associated with O-glycosylation of proteins","Caspase activation via Dependence Recepto
rs in the absence of ligand","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycerophospholipid biosynthesis","Insulin receptor signalling cascade","SUMO E3 ligases SU
MOylate target proteins","LDL clearance","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection",Glycolysis,"Host Interacti
ons of HIV factors","Transcriptional regulation by RUNX2","Retinoid metabolism and transport","APC/C-mediated degradation of cell cycle proteins","Arachidonic acid metabolism","Transcriptional Regulat
ion by MECP2","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of the pre-replicative 
complex","MPS VII - Sly syndrome","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","MyD88 cascade in
itiated on plasma membrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","SARS-CoV-1 Genome Replication and Transcription","Regulation of PTEN stabil
ity and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Visual phototransduction","Purinergic signaling in leishmaniasis infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Asse
mbly of Viral Components at the Budding Site","Post NMDA receptor activation events","vRNA Synthesis","Cyclin D associated events in G1","Pregnenolone biosynthesis","Nucleotide-like (purinergic) recep
tors","Synthesis of very long-chain fatty acyl-CoAs","Defective C1GALT1C1 causes Tn polyagglutination syndrome (TNPS)","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of PC","IRS-mediated 
signalling","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","SARS-Co
V-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 regulates bone development","Activation of APC/C and APC/C:Cdc20 mediated degradation o
f mitotic proteins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 rea
ctions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis","MAP kinase
 activation","ADORA2B mediated anti-inflammatory cytokines production","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","The canonical retinoid cycle in rods (twilight vision)"
,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Activation of AMPK dow
nstream of NMDARs","Adenosine P1 receptors","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Gene and protein expression by JAK
-STAT signaling after Interleukin-12 stimulation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","RUNX2 regulat
es osteoblast differentiation","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","ERK/MAPK t
argets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{AKR1B1,AR,CDK6,CFTR,CYP19A1,CYP1B1,HSD17B1}

> <broad_moa>
{"casein kinase inhibitor","cell proliferation inhibitor"}

> <synonyms>
{520-36-5,520365,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4hydroxyphenyl)4Hchromen4one",Chamomile,Versulin,"4',5,7-Trihydroxyflavone","4',5,7Trihydroxyflavone",Apigenol,Spig
enin,Apigenine,"C.I. Natural Yellow 1","Pelargidenon 1449","5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone","5,7Dihydroxy2(4hydroxyphenyl)4benzopyrone",5,7,4',T2175,EI-345,200846,Apigenin,APIGENIN}

> <pdid>
PD002200

> <targets>
{CK-II}

> <classes>
{antispasmodic,antineoplastic,"topoisomerase I inhibitor"}

> <pubchem_cids>
{5280443}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 S   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -2.6569    8.1199    0.0000 O   0  0
   -5.0256    7.0513    0.0000 N   0  0
   -5.6437    8.4190    0.0000 C   0  0
   -7.1360    8.5706    0.0000 C   0  0
   -8.0134    7.3540    0.0000 C   0  0
   -7.7509    9.9388    0.0000 C   0  0
   -6.8735   11.1554    0.0000 C   0  0
   -5.3812   11.0039    0.0000 C   0  0
   -4.7663    9.6357    0.0000 C   0  0
   -3.2739    9.4842    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7833   -6.0153    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18469

> <plate>
PLATE 007

> <well>
A13

> <supplier_cmpd_name>
Dasatinib monohydrate

> <ctcr_id>
6468

> <supplier_cmpd_id>
T1448L

> <smiles>
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <pd_targets>
{EPHB6,ERBB4,LCK,SRC,ABL1,BCR,BTK,EPHA2,CSK,CSNK1E,EPHB1,EPHB4,TUBA1A,RAF1,RET,RIPK2,PDGFRA,MAP4K3,BLK,MAP4K4,BMX,MAP4K2,TESK1,EPHA1,EGFR,ERBB2,FGFR1,KIT,TYK2,BMPR1B,PLK4,LIMK1,LIMK2,MAP2K1,SIK2,ACVR2
A,GAK,DDR2,IRAK4,ACVRL1,COQ8A,TAOK2,TAOK3,CDPK1,DYRK3,MAPK14,MAP4K1,PDGFRB,SLK,HTR2A,BRAF,FGR,FGFR2,NLK,FLT3,KCNH2,NORA,EPHB3,WEE2,JAK2,STK4,STK10,DDR1,STK36,EPHA8,FLT1,SBK1,TNIK,TXK,EPHB2,MINK1,MAPK1
1,ACVR1B,ACVR1,MAP4K5,TEC,DMPK,REP,KDR,FRK,WEE1,MAP3K20,TGFBR1,PTK6,SIK3,YES1,MAP3K19,MAP3K7,NEK11,MAPK12,MAPK13,HCK,JAK3,CDC42BPA,AURKA,FGFR3,MAP3K3,CYP3A4,STK26,ABL2,SIK1,SRMS,SYK,EIF2AK4,MAP3K13,PI
K3CA,PKMYT1,CSF1R,EPHA4,STK25,LYN,MAP2K2,CDC42BPB,TGFBR2,CDC42BPG,ACVR2B,EPHA6,MAP2K5,TNK2,PIK3CD,MTOR,MAP3K4,ULK3,ERBB3,MYLK2,FYN,TNNI3K,TAOK1,EPHA5,NEK2,AXL,VRK2,HTT,AURKB,EPHA3,PKN2,FES,STK35,MAP3K
10,BMPR1A,MAP3K2,ITK,ABCB11,MYT1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4,SCN5A,STAT5B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Structural protein","Membrane receptor","Ion channel",Transporter,"Transcription factor",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytoc
hrome P450",Transferase,"Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated ca
lcium channel","Voltage-gated sodium channel","TK protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein 
kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Voltage-gated potassium channel","AGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","AB
CC subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family",
"Tyrosine protein kinase Eph family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK 
family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","TKL protein kinase LISK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","TKL prote
in kinase STKR family","Other protein kinase PLK family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","TKL
 protein kinase IRAK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Serotonin receptor","Other protein kinase WEE family","Other protein kinase ULK family","Tyrosine prot
ein kinase VEGFR family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","TKL protein kinase MLK family","STE protein kinase STE11 family","Other protein kinase NEK family","Other 
protein kinase AUR family","Cytochrome P450 3A4","Tyrosine protein kinase Syk family","Other protein kinase PEK family","Tyrosine protein kinase Ack family","Atypical protein kinase PIKK family","CAMK
 protein kinase MLCK family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase Fer family","Other protein kinase NKF4 family","STE protein kinase KHS subfam
ily","STE protein kinase MSN subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase QIK subfamily","TKL prot
ein kinase STKR Type 2 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase n
mo subfamily","Other protein kinase WEE1","STE protein kinase MST subfamily","TKL protein kinase STKR1","AGC protein kinase GEK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 s
ubfamily","Other protein kinase Nek11","STE protein kinase MEKK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm","Other protein kinase GCN2 subfamily","TKL protein kinase LZK subfami
ly","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"G protein-coupled receptors","Voltage-gated ion channels","Anti-infective 
targets","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmo
dulin-dependent protein kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Viral protein t
argets","CYP3 family","Lipid modifying kinases","ABCB subfamily","ABCC subfamily","Voltage-gated sodium channels","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE2
0 family","Other protein kinases","STE7 family","CAMK-like (CAMKL) family","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinas
es (MAP kinases)","Voltage-gated potassium channels","DMPK family","Coronavirus (CoV) proteins","STE11 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","Myosin Light Chain Kinase (MLCK) family","Vaccina related kinase (VRK) family","Protein kinase N (PKN) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine
 kinases (nRTKs)","RAF family","Receptor interacting protein kinase (RIPK) family","KHS subfamily","MSN subfamily","LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","P
olo-like kinase (PLK) family","QIK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","ABC1-B subfamily","TAO subfamily","Dyrk2 subfamily","p38 s
ubfamily","SLK subfamily","nmo subfamily","WEE family","MST subfamily","Unc-51-like kinase (ULK) family","NKF1 family","GEK subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","YSK subfamily","PEK family","FRAP subfamily","NKF4 family","Type XIII RTKs: Ephrin receptor family","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family","Abl family","Tec family","Csk family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TESK subfamily","Type V RTKs
: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","LIMK subfamily","Type II receptor serine/threonine kinases","Type XVI RTKs: D
DR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","TAK1 subfamily","Syk family","GCN2 subfamily","LZK subfamily","Ack family","HH
498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System",Disease,"Signal Transduction","Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Cell-Cell c
ommunication","Vesicle-mediated transport","Extracellular matrix organization","Muscle contraction","Programmed Cell Death","Circadian Clock",Hemostasis,"Nervous system development","Transmission acro
ss Chemical Synapses","Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"MAPK family signaling ca
scades","Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of lipids","Cell junction organization","Signaling by GPCR","Cytokine Signaling in Immune sy
stem","Signaling by TGFB family members","Signaling by NODAL","Membrane Trafficking","Non-integrin membrane-ECM interactions","Intracellular signaling by second messengers","Signaling by WNT","Cardiac
 conduction","Signaling by Hippo","Cell Cycle Checkpoints",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hedgehog","Signaling by Rho GTPases","Adaptive Immune System","Platelet 
activation","signaling and aggregation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Signaling by NTRKs","Leishmania infection","Oncogenic MAPK si
gnaling","Mitotic G2-G2/M phases","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Generic Transcription Pathway","Cellular Senescence","Phospholipid metabolism",
"Cell-extracellular matrix interactions","GPCR downstream signalling","Signaling by FGFR in disease","Signaling by KIT in disease","Interferon Signaling","Signaling by BMP","Regulation of signaling by
 NODAL","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","GPCR ligand binding","Beta-catenin independent WNT signaling","Signaling by Insulin receptor","Phase 3 - rapid repolarisat
ion","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","Ion homeostasis","SARS-CoV Infections","
G2/M Checkpoints","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Apoptotic execution phase","Signaling by PTK6","Response of EIF2AK4 (G
CN2) to amino acid deficiency","Hedgehog 'on' state","M Phase","Regulation of mitotic cell cycle","RHO GTPase Effectors","TCR signaling","Metabolism of steroids","Response to elevated platelet cytosol
ic Ca2+","EPH-Ephrin signaling","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Signaling by RAS mutants","G
2/M Transition","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Oxidative Stress Induced Senesc
ence","PI Metabolism","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","G alpha (q) signalling events","Semaphorin interactions","Signaling by FGFR1 in disease","Dr
ug resistance of KIT mutants","Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Negative regulation of the PI3K/AKT network","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Ca2+ pathway","Insulin receptor signalling cascade","G1 Phase","VEGF ligand-receptor interactions","
FCERI mediated Ca+2 mobilization",Interleukin-3,"Interleukin-5 and GM-CSF signaling","SARS-CoV-1 Infection","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Loss of Function of S
MAD2/3 in Cancer","Toll Like Receptor 4 (TLR4) Cascade","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Signaling by FGFR3 in disease","Interleukin-1 family signaling","Biosynth
esis of DHA-derived SPMs","Apoptotic cleavage of cellular proteins","Signaling by ROBO receptors","PTK6 Down-Regulation","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","APC/C-m
ediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","RHO GTPases activate PKNs","Generation of second messenger molecules","Bile acid and bile salt metabolism","Platelet 
degranulation","L1CAM interactions","EPHB-mediated forward signaling","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Leish
mania phagocytosis","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Centrosome maturation","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane
","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","S
ema4D in semaphorin signaling","FGFR1 mutant receptor activation","Dasatinib-resistant KIT mutants","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","FGFR2 mutant receptor activation","IRS-mediated signalling","Cyclin D associat
ed events in G1","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activit
y","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88-independent TLR4 cascade","Interleukin-15 signaling","Regulation of TP53 Ac
tivity","Signaling by FGFR3 point mutants in cancer","Interleukin-1 signaling","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Cyclin A/B1/B2 associated events during G2/M transition"
,"Signalling to ERK5","Interleukin receptor SHC signaling","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activit
y","CRMPs in Sema3A signaling","Synthesis of bile acids and bile salts","Interaction between L1 and Ankyrins","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recrui
ting them to clathrin adapters","Signalling to RAS","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","Negative feedback regulation
 of MAPK pathway","MAP kinase activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Signaling by activated point mutants of FGFR1","Prolonged ERK acti
vation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Serotonin receptors","FCGR3A-mediated IL10 synthesis","Activated point mutants of FGFR2","PI3K Cascade","Replication of the SARS
-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation","FGFR3 mutant receptor activation","Biosynthesis of maresin-li
ke SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclear
 Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nef Mediated CD4 Down-regulation","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated 
TAK1 mediates p38 MAPK activation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 co
mplex","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initi
ation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{ABL1,ABL2,BLK,EPHA2,FGR,FRK,FYN,HCK,KIT,LCK,LYN,PDGFRB,SRC,SRMS,STAT5B,YES1}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","ephrin inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Dasatinib,302962-49-8,302962498,Sprycel,BMS-354825,BMS354825,"BMS 354825","Dasatinib anhydrous","Dasatinib (anhydrous)","Dasatinib (BMS-354825)","Dasatinib (BMS354825)","anh. dasatinib",UNII-X78UG0A0
RN,UNIIX78UG0A0RN,"anhydrous dasatinib","dasatinib (anh.)",CHEMBL1421,X78UG0A0RN,CHEBI:49375,NSC732,T1448,T1448L,732517,S1021,"NSC 732517","Dasatinib monohydrate",dasatinib,DASATINIB}

> <pdid>
PD003446

> <targets>
{Abl/Src,c-Kit,Bcr-Abl,Src-bcr-Abl,SRC,Src,ABL,PDGFR,Apoptosis,Autophagy}

> <classes>
{BCR/ABL/Src inhibitor,Angiogenesis,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3062316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.2496    3.1278    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.5083    5.5410    0.0000 N   0  0
   -4.0404    5.2322    0.0000 N   0  0
   -2.9213    6.2320    0.0000 C   0  0
   -1.4690    5.8779    0.0000 C   0  0
   -0.4333    6.9630    0.0000 C   0  0
   -0.8551    8.4024    0.0000 C   0  0
   -2.3127    8.7569    0.0000 C   0  0
   -3.3484    7.6719    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18470

> <plate>
PLATE 007

> <well>
A14

> <supplier_cmpd_name>
Sulfaphenazole

> <ctcr_id>
253

> <supplier_cmpd_id>
T4567

> <smiles>
Nc1ccc(cc1)[S](=O)(=O)Nc2ccnn2c3ccccc3

> <pd_targets>
{CYP2C9,HSD17B10,CYP3A4,LMNA,TSHR,NPSR1,CYP2C18,NFKB1,CHRM1,THPO,POLB,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Unclassified protein","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Cytochrome P450
 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Shor
t peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Neuropeptide receptor","Cytochrome P450 2C18","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","Neuropeptide S receptor","Acetylcholine recep
tors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction",Hemostasis,"DNA Repair","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids",Mitotic,"Infec
tious disease","Cytokine Signaling in Immune system","Signaling by GPCR","Platelet activation","signaling and aggregation","Base Excision Repair","Phase I - Functionalization of compounds","Branched-c
hain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Signaling by Interleukins","GPCR ligand binding","Platelet Aggregation (Plug F
ormation)","Resolution of Abasic Sites (AP sites)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and su
rvival","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway",Xenobiotics,"Biosynthesis of maresins","M
itotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Amine ligand-binding receptors","PCNA-Dependent Long Patch Base Excision Repair","CYP2E
1 reactions","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic a
cetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHPS}

> <broad_moa>
{"dihydropteroate synthetase inhibitor"}

> <synonyms>
{sulfaphenazole,526-08-9,526089,Sulphaphenazole,Sulfabid,Plisulfan,Raziosulfa,Sulfaphenazol,Sulfaphenazon,Depocid,4-Amino-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide,4AminoN(1phenyl1Hpyrazol5yl)ben
zenesulfonamide,Depotsulfonamide,Sulfafenazol,Sulphenazole,Sulfaphenylpyrazole,Sulfaphenylpipaz,T4567,1501143,Prestw-21,Sulfaphenazole,SULFAPHENAZOLE}

> <pdid>
PD001500

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5335}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.1101  -10.6547    0.0000 O   0  0
   -0.4306   -9.2556    0.0000 C   0  0
   -1.9127   -9.0248    0.0000 O   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 Cl  0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -0.8038    3.9639    0.0000 F   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 C   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -4.2488    0.0721    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18471

> <plate>
PLATE 007

> <well>
A15

> <supplier_cmpd_name>
MLN8054

> <ctcr_id>
2454

> <supplier_cmpd_id>
T6315

> <smiles>
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1

> <pd_targets>
{AURKA,BTK,CLK3,SRC,EPHA4,PTK2,FGFR1,AURKB,FGFR3,FLT4,LYN,TIE1,NTRK3,AXL,EPHB3,ABL1,EGFR,FYN,EPHA3,EPHA5,ROS1,TYRO3,EPHA7,FLT1,MERTK,BLK,EPHB1,LCK,PDGFRA,EPHA1,PLK1,ABL2,FGFR2,PLK4,STK17A,IRAK3,EPHA6,
RPS6KA1,CSNK2A1,CHEK2,YES1,CLK2,AURKC,TEC,HCK,STK17B,BMX,STK10,TNK1,GRK5,CSK,MAPKAPK5,DDR1,EPHB4,FER,PLK3,TEK,EPHA2,FLT3,DAPK2,PTK2B,SIK1,KDR,GABRA1,FGR,MELK,MKNK2,PDPK1,CLK4,PAK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group
","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Tec family","CMGC protein kinase CLK family","Tyrosine pro
tein kinase Src family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Tie family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","T
yrosine protein kinase PDGFR family","Other protein kinase PLK family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","AGC protein kinase RSK family","Other protein kinase CK2 fami
ly","CAMK protein kinase RAD53 family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","AGC protein kinase GRK family","Tyrosine protein kinase Csk family","CAMK protein kinase 
MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK1 family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase SrcA","AGC pro
tein kinase RSK subfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase MELK s
ubfamily","CAMK protein kinase MNK subfamily","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-
dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","GABA<sub>A</sub> receptors","Other protein kinases","TK: Tyros
ine kinase","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","RSK family","CAMK-like (CAMKL) family","STE20 family","G protein-coupled receptor kinases (GRKs)","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","PDK1 family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Polo-like kinase (PLK) family","Interleu
kin-1 receptor-associated kinase (IRAK) family","RSK subfamily","Casein kinase 2 (CK2) family","CHK1 subfamily","SLK subfamily","GRK4 subfamily","MAPKAPK subfamily","QIK subfamily","MELK subfamily","M
KN subfamily","PAKA subfamily","Tec family","Src family","Type XIII RTKs: Ephrin receptor family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) rec
eptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Csk family
","Type XVI RTKs: DDR (collagen receptor) family","Fer family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Hemostasis,"Immune System",Metabolism,"Extracellular matrix organization","Programmed Cell Death",
"Circadian Clock","Neuronal System","RNA Polymerase II Transcription","Infectious disease","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by gro
wth factor receptors and second messengers",Mitotic,"Signaling by GPCR","Cell surface interactions at the vascular wall","Innate Immune System","Cytokine Signaling in Immune system","Metabolism of lip
ids","Non-integrin membrane-ECM interactions","MAPK family signaling cascades",Apoptosis,"Transmission across Chemical Synapses","Generic Transcription Pathway","Leishmania infection","Signaling by NT
RKs","Axon guidance","Signaling by FGFR in disease","M Phase","Signaling by VEGF","GPCR downstream signalling","HIV Infection","Signaling by PDGFR in disease","Mitotic G2-G2/M phases","Toll-like Recep
tor Cascades","Signaling by Interleukins","Phospholipid metabolism","Neutrophil degranulation","Oncogenic MAPK signaling","Signaling by SCF-KIT","MAPK1/MAPK3 signaling","Signaling by Insulin receptor"
,"Caspase activation via extrinsic apoptotic signalling pathway","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","Parasite infection","Signaling 
by NTRK1 (TRKA)","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","VEGF ligand-receptor interactions","Leishmania parasite growth
 and survival","Signaling by NTRK3 (TRKC)","VEGFA-VEGFR2 Pathway","G alpha (q) signalling events","Host Interactions of HIV factors","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mut
ants","G2/M Transition","Signaling by ROBO receptors","Signaling by FGFR2 in disease","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 5 (TLR5) Cascade",Interleukin-3,"Interleukin-5 and GM-CS
F signaling","PI Metabolism","Signaling by RAS mutants","RAF/MAP kinase cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence of ligand","Interleuk
in-2 family signaling","GABA receptor activation","Regulation of TP53 Activity","Leishmania phagocytosis","Signalling to ERKs","EPHA-mediated growth cone collapse","FGFR1 mutant receptor activation","
Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","Activated NT
RK3 signals through PI3K","EPHB-mediated forward signaling","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX1 regulates transcri
ption of genes involved in BCR signaling","Imatinib-resistant PDGFR mutants","Centrosome maturation","Role of ABL in ROBO-SLIT signaling","FGFR2 mutant receptor activation","Toll Like Receptor TLR6:TL
R2 Cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","IRS-mediated signalling","Interleukin-2 signaling","VEGFR2 me
diated cell proliferation","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Signalling to RAS","Signaling by activated point mutants of FGFR1","Separation of Siste
r Chromatids","FGFR3 mutant receptor activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Nef and signal transduction","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Activated point mutants of FGFR2","MyD88:MAL(TIRAP) cascade initiate
d on plasma membrane","MAP kinase activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","Nef Mediated CD4 Down-reg
ulation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{NCGC00346488-01,NCGC0034648801,NCGC00346488-06,NCGC0034648806,MLN8054,869363-13-3,869363133,MLN-8054,"MLN 8054",UNII-BX854EHD63,UNIIBX854EHD63,BX854EHD63,CHEMBL259084,ZZL,Kinome_1204,Kinome1204,Kinom
e-1204,"Kinome 1204",cc-475,cc475,MLS006011043,C25H15ClF2N4O2,SCHEMBL621589,GTPL5696,BDBM31093,CHEBI:91366,DTXSID10235987,cid_11712649,cid11712649,cid-11712649,"cid 11712649",HMS3265K23,T6315,S1100}

> <pdid>
PD011139

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{11712649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18472

> <plate>
PLATE 007

> <well>
A16

> <supplier_cmpd_name>
Beta-Tetralone

> <ctcr_id>
11693

> <supplier_cmpd_id>
T0660

> <smiles>
O=C1CCc2ccccc2C1

> <pd_targets>
{CYP2A6,CYP2A5}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2A","Cytochrome P450 2A6","Cytochrome P450 2A5"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETATETRALON,2-Tetralone,2Tetralone,beta-Tetralone,betaTetralone,530-93-8,530938,"3,4-Dihydro-1H-naphthalen-2-one","3,4Dihydro1Hnaphthalen2one","1,2,3,4-Tetrahydro-2-naphthalenone","1,2,3,4Tetrahydro2
naphthalenone","3,4-dihydronaphthalen-2(1H)-one","3,4dihydronaphthalen2(1H)one","1,2,3,4-Tetrahydronaphthalen-2-one","1,2,3,4Tetrahydronaphthalen2one","2(1H)-Naphthalenone, 3,4-dihydro-","2(1H)Naphtha
lenone, 3,4dihydro",.beta.-Tetralone,.beta.Tetralone,3,4-Dihy,4Dihy,T0660,Beta-Tetralone}

> <pdid>
PD055457

> <targets>
{CYP2A}

> <classes>
{Metabolism}

> <pubchem_cids>
{68266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    3.8717   -8.2601    0.0000 C   0  0
    5.1746   -7.5169    0.0000 C   0  0
    6.4695   -8.2740    0.0000 O   0  0
    5.1820   -6.0161    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 N   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2041    6.0003    0.0000 C   0  0
   -5.2042    7.5003    0.0000 C   0  0
   -3.9052    8.2503    0.0000 C   0  0
   -3.9083    9.7511    0.0000 C   0  0
   -5.2091   10.4996    0.0000 N   0  0
   -5.2144   11.9997    0.0000 C   0  0
   -6.5161   12.7451    0.0000 C   0  0
   -7.8125   11.9906    0.0000 N   0  0
   -9.1142   12.7361    0.0000 C   0  0
   -7.8073   10.4906    0.0000 C   0  0
   -6.5056    9.7452    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -1.3064    8.2508    0.0000 C   0  0
   -1.3055    9.7508    0.0000 F   0  0
   -0.0075    7.5004    0.0000 F   0  0
   -0.0070    9.0002    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 30  1  0
 28 37  1  0
 37 38  2  0
 38 25  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18473

> <plate>
PLATE 007

> <well>
A17

> <supplier_cmpd_name>
K 0859

> <ctcr_id>
12360

> <supplier_cmpd_id>
T4618

> <smiles>
CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)cccc3C(=O)Nc5ccc(CN4CCN(C)CC4)c(c5)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BGG463,890129-26-7,890129267,NVP-BGG463,NVPBGG463,SCHEMBL2434456,BDBM154577,BCP25389,EX-A2512,EXA2512,HY-100600,HY100600,CS-0019751,CS0019751,"K03859 (2)","BGG 463;BGG-463;NVP-BGG463;NVP BGG463;NVP B
GG 463","BGG 463;BGG463;NVPBGG463;NVP BGG463;NVP BGG 463",T4618,"K 0859"}

> <pdid>
PD098524

> <targets>
{c-ABL-T334I,Abl,"Abl (T315I)"}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{67406169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
    0.0000    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
   -0.1818   -5.5036    0.0000 O   0  0
    1.2889   -5.8026    0.0000 C   0  0  1  0  0  0
    1.7680   -7.2241    0.0000 C   0  0  1  0  0  0
    3.2385   -7.5201    0.0000 C   0  0  2  0  0  0
    4.2301   -6.3946    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9731    0.0000 C   0  0  2  0  0  0
    2.2806   -4.6771    0.0000 O   0  0
    4.7456   -3.8490    0.0000 C   0  0
    6.2157   -4.1471    0.0000 O   0  0
    5.7006   -6.6905    0.0000 O   0  0
    3.7174   -8.9416    0.0000 O   0  0
    0.7764   -8.3497    0.0000 O   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9121    0.0000 C   0  0
   -4.5940   -4.6173    0.0000 C   0  0
   -5.5858   -5.7437    0.0000 C   0  0
   -7.0566   -5.4490    0.0000 C   0  0
   -5.2660   -6.6912    0.0000 C   0  0
   -1.1379   -2.6591    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
  6 11  1  0
  6 12  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  1
  4 16  1  6
  3 17  1  6
 17 18  1  0
 19 18  1  1
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  6
 29 30  1  0
 26 31  1  1
 25 32  1  6
 24 33  1  1
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 21 40  1  6
 20 41  1  6
 41 42  1  0
 42  1  1  0
 18 43  1  6
  2 44  1  6
  1 45  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18474

> <plate>
PLATE 007

> <well>
A18

> <supplier_cmpd_name>
Ginsenoside F1

> <ctcr_id>
11770

> <supplier_cmpd_id>
T3401

> <smiles>
[C@@]12([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O)CC4)(C)C)[C@H](C3)O)C)C[C@H]([C@@H]1[C@@H]([C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(CCC=C(C)C)C)CC2)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{"Ginsenoside F1",53963-43-2,53963432,"20(S)-ginsenoside F1","20(S)ginsenoside F1",CHEBI:77150,GINSENOSIDEF1,MFCD06410947,"(20S)-ginsenoside F1","(20S)ginsenoside F1",CHEMBL584011,HY-N0598,HYN0598,"Gi
nsenoside F1, >=98 (HPLC)",s9299,ZINC49722871,AKOS037514665,CCG-270314,CCG270314,CS-3842,CS3842,Y0087,C20780,963G432,T3401}

> <pdid>
PD063504

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9809542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 N   0  0
  -11.7021    3.7223    0.0000 C   0  0
  -12.9973    2.9658    0.0000 C   0  0
  -12.9898    1.4658    0.0000 O   0  0
  -11.6870    0.7224    0.0000 C   0  0
  -10.3917    1.4789    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 13 23  1  0
 23 24  2  0
 24 10  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18475

> <plate>
PLATE 007

> <well>
A19

> <supplier_cmpd_name>
KX2-391

> <ctcr_id>
700

> <supplier_cmpd_id>
T6345

> <smiles>
O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4

> <pd_targets>
{SRC,LYN,ABL1,BCR,TUBB5}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Other protein targets","Catalytic receptors",Tubulins,"Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Signaling by Receptor Tyrosine Kinases","Infectious disease",Mitotic,"Signaling by NTRKs","Leishmania infection","Mitotic G2-G2/M phases","Signaling by NTR
K1 (TRKA)","Leishmania parasite growth and survival","G2/M Transition","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Signalling to 
RAS","FCGR3A-mediated IL10 synthesis","Loss of proteins required for interphase microtubule organization from the centrosome","p38MAPK events","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{SRC}

> <broad_moa>
{"SRC inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{KX-2-391,KX2391,KX2-391,897016-82-9,897016829,Tirbanibulin,KX-01,KX01,UNII-4V9848RS5G,UNII4V9848RS5G,N-benzyl-2-(5-(4-(2-morpholinoethoxy)phenyl)pyridin-2-yl)acetamide,Nbenzyl2(5(4(2morpholinoethoxy)
phenyl)pyridin2yl)acetamide,KX-2391,CHEMBL571546,4V9848RS5G,KX2-391;KX-01,KX2391;KX01,2-Pyridineacetamide,2Pyridineacetamide,5-(4-(2-(4-morpholinyl)ethoxy)phenyl)-N-(phe,5(4(2(4morpholinyl)ethoxy)phen
yl)N(phe,T6345,S2700}

> <pdid>
PD003466

> <targets>
{Src}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{23635314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6047    7.4994    0.0000 C   0  0
   -3.9028    8.2510    0.0000 C   0  0
   -3.9010    9.7510    0.0000 C   0  0
   -2.6011   10.4995    0.0000 C   0  0
   -1.3029    9.7479    0.0000 C   0  0
   -1.3048    8.2479    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18476

> <plate>
PLATE 007

> <well>
A20

> <supplier_cmpd_name>
Bifonazole

> <ctcr_id>
3321

> <supplier_cmpd_id>
T1187

> <smiles>
c1ccc(cc1)C(n2ccnc2)c3ccc(cc3)c4ccccc4

> <pd_targets>
{ALD,CYP17A1,MAPT,RORC,FFP,MAPK1,HIF1A,USP2,NPSR1,PLA2G1B,HPGD,ATG4B,CYP3A4,KMT2A,MEN1,HSP90AA1,IDO1,STX1,ALDH1A1,TP53,CYP51A1,ABCB11,ERG11}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Unclassified protein","Epigenetic regulator",Transporter,"Cytochrome P450","Nuclear receptor",Transferase,Kinase,Protease,
"Family A G protein-coupled receptor",Hydrolase,Reader,Oxidoreductase,"Primary active transporter","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1","Protein Kinase","Cysteine proteas
e","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 51","ATP-binding cassette","Cytochrome P450 family 17A","Nuclear hormone receptor subfamily 1 group
 F","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 51A","ABCB subfamily","Cytochrome P450 17A1","N
uclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cysteine protease C19 family","Neuropeptide receptor","Cytochrome P450 3A4","Cytochrome P450 51A1","CMGC protei
n kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","G protein-coupled receptors","Glycerophosphol
ipid turnover","Eicosanoid turnover","Heat shock proteins","1.13.11.- Dioxygenases","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1F. Retinoic acid-related or
phans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","Phospholipase A<sub>2</sub>","Prostaglandin synthases","CYP3 family",CYP39,"CYP46 and CY
P51 families","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","C54: Aut2 peptidase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Disease,Autophagy,"Cell Cycle","Metabolism of lipids","Transmission across Chem
ical Synapses","RNA Polymerase II Transcription","Innate Immune System","Cellular responses to stress","Infectious disease",Macroautophagy,Mitotic,"Metabolism of amino acids and derivatives","Biologic
al oxidations","Cell Cycle Checkpoints","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Cellul
ar response to hypoxia","Leishmania infection","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Tryptophan catabolism","Phase I - Functio
nalization of compounds","G1/S DNA Damage Checkpoints","Metabolism of steroid hormones","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor
 5 (TLR5) Cascade","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Glycerophospholipid biosyn
thesis","Biosynthesis of DHA-derived SPMs","G2/M Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt meta
bolism","Androgen biosynthesis","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","
Anti-inflammatory response favouring Leishmania parasite infection","Acyl chain remodelling of PC","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Centrosome maturation","p53-Dependen
t G1 DNA Damage Response","Endogenous sterols","Synthesis of bile acids and bile salts","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expression and Degradation
","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Stabilization o
f p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Loss of Nlp from mitotic centroso
mes","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{IMI028,"Bifonazole (JP17/USAN/INN)",bifonazole,60628-96-8,60628968,Mycospor,Bifonazol,Trifonazole,"BAY H 4502",Amycor,Azolmen,1-(phenyl-(4-phenylphenyl)methyl)imidazole,1(phenyl(4phenylphenyl)methyl)
imidazole,"Bifonazol (INN-Spanish)","Bifonazol (INNSpanish)","Bifonazolum (INN-Latin)","Bifonazolum (INNLatin)",1-((4-Biphenylyl)phenylmethyl)-1,1((4Biphenylyl)phenylmethyl)1,T1187,SAM001246775,150530
9,Prestw-1241,Bifonazole,CPD000058970,BIFONAZOLE}

> <pdid>
PD000951

> <targets>
{}

> <classes>
{"calmodulin antagonist",antifungal}

> <pubchem_cids>
{2378}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6929   -4.0817    0.0000 C   0  0
    0.3385   -5.5341    0.0000 C   0  0
    1.4233   -6.5700    0.0000 C   0  0
    2.8629   -6.1484    0.0000 C   0  0
    3.9505   -7.1827    0.0000 O   0  0
    5.3902   -6.7589    0.0000 C   0  0
    6.4787   -7.7910    0.0000 C   0  0
    7.9168   -7.3644    0.0000 C   0  0
    8.2664   -5.9057    0.0000 C   0  0
    7.1780   -4.8736    0.0000 C   0  0
    5.7399   -5.3001    0.0000 C   0  0
    3.2176   -4.6910    0.0000 C   0  0
    2.1327   -3.6551    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.4481   -0.0574    0.0000 C   0  0
   -5.9346    0.1432    0.0000 C   0  0
   -6.8516   -1.0439    0.0000 C   0  0
   -6.2821   -2.4315    0.0000 N   0  0
   -4.7955   -2.6322    0.0000 C   0  0
   -7.1971   -3.6212    0.0000 C   0  0
   -8.6840   -3.4231    0.0000 O   0  0
   -6.6253   -5.0088    0.0000 C   0  0
   -7.5399   -6.1977    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 10  1  0
  9 23  1  0
 23  2  1  0
 23  6  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18477

> <plate>
PLATE 007

> <well>
A21

> <supplier_cmpd_name>
Ibrutinib

> <ctcr_id>
20

> <supplier_cmpd_id>
T1835

> <smiles>
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCN(C5)C(=O)C=C

> <pd_targets>
{ITK,TEC,ERBB4,FGR,FYN,ABL1,CSK,JAK3,BLK,BTK,EGFR,BMX,ERBB2,LYN,YES1,PTK6,CYP2C8,GSC2,CYP2C19,LCK,RET,CYP3A4,FRK,HCK,SRC,CYP2B6,FGFR2,CYP2C9,FER,KCNH2,TXK,PRXL2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Cytochrome P450",Transferase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels
","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2B","Voltage-gated potassium channel","Tyrosine protein kinase Tec family","Tyrosine protein
 kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","Cytochrome P450 2C8","Cytochr
ome P450 2C19","Tyrosine protein kinase Ret family","Cytochrome P450 3A4","Cytochrome P450 2B6","Tyrosine protein kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase Fer family","Tyrosi
ne protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","Potassium channels","TK
: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth factor) receptor fami
ly","Src family","Abl family","Csk family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fer family"}

> <pathway_reactome>
{"Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Signal Transduction",Metabolism,"Developmental Biology","Cell Cycle","Muscle contraction","Adaptive Immune System","Cytoki
ne Signaling in Immune system","Transmission across Chemical Synapses","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transc
ription","Signaling by GPCR","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxidations","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases"
,"Cardiac conduction","Innate Immune System","TCR signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","HIV Infection","Oncog
enic MAPK signaling","Generic Transcription Pathway","GPCR downstream signalling","Phospholipid metabolism","Axon guidance","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compo
unds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by FGFR in disease","Signaling by SCF-KIT","Phase 3 - rapid repolarisat
ion","Fc epsilon receptor (FCERI) signaling","Generation of second messenger molecules",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Host Interactions of HIV factors","Parasite infection","Signaling by RAS mutants","Interleukin-2 family signaling","Transcriptional regulation by RUNX1","G alpha (
q) signalling events","PI Metabolism","Semaphorin interactions","G1 Phase","Cytochrome P450 - arranged by substrate type","RET signaling","Biosynthesis of DHA-derived SPMs","PTEN Regulation","Signalin
g by NTRK1 (TRKA)","Signaling by FGFR2 in disease","FCERI mediated Ca+2 mobilization","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","The r
ole of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Signaling downstream of RAS mutants","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in
 BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of PIPs at the plasma membrane","Sema4D in semaphorin signaling","Cyclin D associated events in G1",Xenobiotics,"Biosynthe
sis of maresins","Regulation of PTEN stability and activity","Signalling to ERKs","FGFR2 mutant receptor activation","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Nef and signal transduct
ion","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","CYP2E1 reactions","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Biosynthesis of maresin-like SPMs","Signalling to RAS","Activated point mutants of FGFR2","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{BLK,BMX,BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{"BRUTINIB (PCI32765","BRUTINIB (PCI 32765","PCI-32765 Racemate","PCI32765 Racemate","PCI 32765 Racemate",936563-87-0,936563870,"936563 87 0","PCI-32765 (Racemate)","PCI32765 (Racemate)","PCI 32765 (R
acemate)","Ibrutinib Racemate",S2680,ibrutinib,"Ibrutinib (PCI-32765)","PCI-32765 (Ibrutinib)"}

> <pdid>
PD003357

> <targets>
{Src,BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{16126651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0  2  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492    0.1949    0.0000 C   0  0
   -4.3623   -0.9952    0.0000 C   0  0
   -3.7883   -2.3810    0.0000 C   0  0
   -2.3011   -2.5768    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0  2  0  0  0
    2.4465   -2.4465    0.0000 C   0  0
   -4.6995   -3.5736    0.0000 O   0  0
   -4.1235   -4.9586    0.0000 C   0  0
   -5.8507   -0.8023    0.0000 O   0  0
   -6.7622   -1.9937    0.0000 C   0  0
   -4.4663    1.2985    0.0000 O   0  0
   -5.9300    0.9707    0.0000 C   0  0
   -3.9650    1.7307    0.0000 O   0  0
   -5.1530    2.6464    0.0000 C   0  0
   -3.5736    4.6995    0.0000 O   0  0
   -4.9586    4.1235    0.0000 C   0  0
   -0.7962    5.8499    0.0000 O   0  0
    0.5904    6.4220    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18478

> <plate>
PLATE 007

> <well>
A22

> <supplier_cmpd_name>
Schizandrin A

> <ctcr_id>
11419

> <supplier_cmpd_id>
T2926

> <smiles>
C[C@@H]1Cc2cc(c(c(c2c2c(c(c(cc2C[C@@H]1C)OC)OC)OC)OC)OC)OC

> <pd_targets>
{NR1I2,ATM,ABCC1,RORC,STX1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","ATP-binding cassette","Nuclear hormone recept
or subfamily 1 group I","Atypical protein kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family","Unclassified protein","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors",Atypical,"ABCC subfamily","Phosphat
idyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle",Metabolism,"Post-translational protein modification","Cell Cycle Checkpoints","Metabolism of lipids",SUMOylation,"G1/S DNA Damage Checkpoints","Fatty acid metabo
lism","SUMO E3 ligases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metabolism","SUMOylation of intracellular receptors","p53-Dependent G1 DNA Damage Respons
e","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Gene expression (Transcription)","RNA Polymerase II Transcription","Generi
c Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q15410931,"Schizandrin A","schisandrin A",61281-38-7,61281387,Deoxyschizandrin,Deoxyschisandrin,(-)-Deoxyschizandrin,()Deoxyschizandrin,UNII-74XQL5DO3S,UNII74XQL5DO3S,74XQL5DO3S,69176-53-0,69176530,"
Dimethylgomisin J","Wuweizisu A",hexamethoxy(dimethyl)(?),"Di-O-methylgomisin J","DiOmethylgomisin J",(-)-Deoxyschis,()Deoxyschis,T2926}

> <pdid>
PD046499

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{155256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -4.1247    1.7170    0.0000 C   0  0
   -2.5677    3.3775    0.0000 C   0  0
   -1.0745    3.2356    0.0000 C   0  0
   -0.2833    4.5100    0.0000 O   0  0
   -4.4365    3.1842    0.0000 O   0  0
   -3.1375    3.9342    0.0000 C   0  0
   -2.0228    2.9306    0.0000 O   0  0
   -6.3104   -4.0030    0.0000 O   0  0
   -5.7003   -5.3733    0.0000 C   0  0
   -4.2086   -5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16  5  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19  4  1  0
 19 20  2  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18479

> <plate>
PLATE 007

> <well>
B3

> <supplier_cmpd_name>
Sauchinone

> <ctcr_id>
12361

> <supplier_cmpd_id>
T6S1572

> <smiles>
CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T6S1572,Sauchinone}

> <pdid>
PD044497

> <targets>
{ERK,p38}

> <classes>
{MAPK}

> <pubchem_cids>
{72816328}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18480

> <plate>
PLATE 007

> <well>
B4

> <supplier_cmpd_name>
Vigabatrin

> <ctcr_id>
4245

> <supplier_cmpd_id>
T0128

> <smiles>
NC(CCC(O)=O)C=C

> <pd_targets>
{BLM,ABAT,SLC32A1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,Transporters,"GABA turnover","SLC superfamily of solute carriers","SLC32 vesicular inhibitory amino acid transporter"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Homology Directed Repair","Neurotransmitter release cycle","HDR through Homologous Recombinati
on (HRR) or Single Strand Annealing (SSA)","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Degradation of GABA","Homologous DNA Pairing and Strand Exc
hange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ABAT,SLC32A1}

> <broad_moa>
{"GABA aminotransferase inhibitor"}

> <synonyms>
{vigabatrin,"4-aminohex-5-enoic acid","4aminohex5enoic acid",Sabril,60643-86-9,60643869,68506-86-5,68506865,Vigabatrine,"gamma-Vinyl GABA","gammaVinyl GABA","4-Amino-5-hexenoic acid","4Amino5hexenoic 
acid",gamma-Vinyl-GABA,gammaVinylGABA,"5-Hexenoic acid, 4-amino-","5Hexenoic acid, 4amino",Vigabatrinum,"4-Aminohexenoic acid","4Aminohexenoic acid","gamma-Vinyl-gamma-Aminobutyric Acid","gammaVinylga
mmaAminobutyric Acid",MD,T0128,Prestw-501,Vigabatrin}

> <pdid>
PD002625

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{25202592,5665}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 N   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -6.3629   -0.7616    0.0000 F   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -6.5222    4.4307    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18481

> <plate>
PLATE 007

> <well>
B5

> <supplier_cmpd_name>
TA-01

> <ctcr_id>
12362

> <supplier_cmpd_id>
T4645

> <smiles>
Fc1ccc(cc1)c2nc(nc2c3ccncc3)c4c(F)cccc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CSNK1D,CSNK1E,MAPK14}

> <broad_moa>
{"casein kinase inhibitor","MAP kinase inhibitor"}

> <synonyms>
{A0,TA-01,TA01,1784751-18-3,1784751183,"TA 01","4-(2-(2,6-difluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine","4(2(2,6difluorophenyl)4(4fluorophenyl)1Himidazol5yl)pyridine",CHEMBL4303658,SCH
EMBL17002226,EX-A932,EXA932,BCP24229,MFCD30182287,AKOS025142105,ZINC226098299,CS-5588,CS5588,NCGC00387272-01,NCGC0038727201,HY-100114,HY100114,4-(2-(2,4(2(2,6-Difluorophe,6Difluorophe,T4645}

> <pdid>
PD069456

> <targets>
{CK1?,CK1¦Ä,"p38 MAPK"}

> <classes>
{Metabolism,MAPK}

> <pubchem_cids>
{91691129}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18482

> <plate>
PLATE 007

> <well>
B6

> <supplier_cmpd_name>
Oxiracetam

> <ctcr_id>
11006

> <supplier_cmpd_id>
T1128

> <smiles>
NC(=O)CN1CC(O)CC1=O

> <pd_targets>
{APEX1,BLM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Homologous 
DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{oxiracetam,62613-82-5,62613825,2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide,2(4hydroxy2oxopyrrolidin1yl)acetamide,4-Hydroxy-2-oxopyrrolidine-N-acetamide,4Hydroxy2oxopyrrolidineNacetamide,"ISF 2522","1
-Pyrrolidineacetamide, 4-hydroxy-2-oxo-","1Pyrrolidineacetamide, 4hydroxy2oxo",4-Hydroxy-2-oxo-1-pyrrolidineacetamide,4Hydroxy2oxo1pyrrolidineacetamide,"CGP 21690E",ISF-2522,ISF2522,CT-848,CT848,Oxira
cetam(Rando,T1128,Oxiracetam}

> <pdid>
PD000468

> <targets>
{GABAR,GABA Receptor}

> <classes>
{Membrane transporter/Ion channel,Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4626}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 N   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -6.3629   -0.7616    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18483

> <plate>
PLATE 007

> <well>
B7

> <supplier_cmpd_name>
TA-02

> <ctcr_id>
12363

> <supplier_cmpd_id>
T4646

> <smiles>
Fc1ccc(cc1)c2nc(nc2c3ccncc3)c4ccccc4F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A0,TA-02,TA02,1784751-19-4,1784751194,"TA 02",4-(2-(2-Fluorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyridine,4(2(2Fluorophenyl)4(4fluorophenyl)1Himidazol5yl)pyridine,4-(2-(2-fluorophenyl)-4-(4-fl
uorophenyl)-1H-imidazol-5-yl)pyridine,4(2(2fluorophenyl)4(4fluorophenyl)1Himidazol5yl)pyridine,SCHEMBL17002317,EX-A933,EXA933,BCP24228,MFCD29924749,s6807,AKOS025142106,ZINC226098311,CS-,CS,T4646}

> <pdid>
PD069454

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{91691130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
   -0.0361   -2.9805    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18484

> <plate>
PLATE 007

> <well>
B8

> <supplier_cmpd_name>
Bemegrid

> <ctcr_id>
2290

> <supplier_cmpd_id>
T1396

> <smiles>
CCC1(C)CC(=O)NC(=O)C1

> <pd_targets>
{LMNA,KDM4E}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"chemoreceptor agonist"}

> <synonyms>
{bemegride,64-65-3,64653,3-Ethyl-3-methylglutarimide,3Ethyl3methylglutarimide,Methetharimide,"4-ethyl-4-methylpiperidine-2,6-dione","4ethyl4methylpiperidine2,6dione",Bemegrid,Megimide,Eukraton,Mikedim
ide,Zentraleptin,Agipnon,Megibal,Megimid,Ahypnon,Antibarbi,Malysol,"2,6-Piperidinedione, 4-ethyl-4-methyl-","2,6Piperidinedione, 4ethyl4methyl",3-M,3M,T1396,S4197,Prestw-882,Bemegride}

> <pdid>
PD010414

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6035   -5.9971    0.0000 C   0  0
    2.6084   -7.4972    0.0000 C   0  0
    3.9098   -8.2430    0.0000 N   0  0
    5.2064   -7.4889    0.0000 C   0  0
    5.2017   -5.9889    0.0000 C   0  0
    3.9002   -5.2430    0.0000 C   0  0
    6.5078   -8.2348    0.0000 N   0  0
   -2.5981   -3.0050    0.0000 N   0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  8 20  1  0
  3 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18485

> <plate>
PLATE 007

> <well>
B9

> <supplier_cmpd_name>
PF-6260933

> <ctcr_id>
12364

> <supplier_cmpd_id>
T4221

> <smiles>
c1cc(ccc1c1c(ncc(c1)c1cnc(cc1)N)N)Cl

> <pd_targets>
{CYP1A2,MAP4K4,TNIK,MINK1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Cytochrome P450",Kinase,"Voltage-gated ion channel","Cytochrome P450 family 1","Protein Kinase","Potassium channels","Cytochrome P450 family 1A","STE protein kinase group","Volt
age-gated potassium channel","Cytochrome P450 1A1","STE protein kinase STE20 family","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CYP1 family","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Potassium channels","S
TE20 family","Voltage-gated potassium channels","MSN subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Muscle contraction","Biological oxidations","Cellular responses to stress","Cardiac conduction","Phase I - Functionalization of compounds","Cellul
ar Senescence","Phase 3 - rapid repolarisation","Cytochrome P450 - arranged by substrate type","Oxidative Stress Induced Senescence",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated
 by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F626093,1811510-56-1,1811510561,PF-06260933,PF06260933,PF-6260933,PF6260933,"5-(4-Chlorophenyl)-(3,3')bipyridinyl-6,6'-diamine","5(4Chlorophenyl)(3,3')bipyridinyl6,6'diamine",CHEMBL3754515,"1811510-5
6-1 (free base)","1811510561 (free base)","5-(4-Chlorophenyl)-(3,3'-bipyridine)-6,6'-diamine","5(4Chlorophenyl)(3,3'bipyridine)6,6'diamine",5-(6-aminopyridin-3-yl)-3-(4-chlorophenyl)pyridin-2-amine,5(
6aminopyridin3yl)3(4chlorophenyl)pyridin2amine,TQR12,T4221}

> <pdid>
PD069405

> <targets>
{MAP4K4 for Cell,MAP4K4 for Kinase,MAP4K}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{118701008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18486

> <plate>
PLATE 007

> <well>
B10

> <supplier_cmpd_name>
6-Hydroxyflavone

> <ctcr_id>
6900

> <supplier_cmpd_id>
T2940

> <smiles>
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3

> <pd_targets>
{TNKS,PARP1,IMA1,TNKS2,MAOA,MAOB,NPC1,CALM1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,RAB9A,HSD17B3,FABZ,DPP3,MAPT,HPGD,TP53,LCK,SMN1,
CYP3A4,ALDH1A1,GLA}

> <pathway_gtopdb>
{Enzyme,Transferase,Hydrolase,Oxidoreductase,Transporter,"Unclassified protein","Ion channel","Other cytosolic protein","Ligand-gated ion channel",Protease,"GABA-A receptor","Metallo protease","Metall
o protease MAE clan","Metallo protease M49 family","Transcription factor","Epigenetic regulator",Kinase,Reader,"Cytochrome P450","Protein Kinase","Methyl-lysine/arginine binding protein","Cytochrome P
450 family 3","TK protein kinase group","Tudor domain","Cytochrome P450 family 3A","Tyrosine protein kinase Src family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Catecholamine turnover",Transporters,"SLC superfamily of solute carriers","Peptidases and proteinases","SLC65 NPC-type cholesterol transporters","MA: Metallo (M
) Peptidases","M49: Dipeptidyl-peptidase III",Receptors,"Eicosanoid turnover","Catalytic receptors","Cytochrome P450","Prostaglandin synthases","Receptor kinases","CYP3 family","TK: Tyrosine kinase","
Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Intracellular signaling by second messengers","Infectious disease","Biological oxidations","PIP3 activates AKT signaling","Influenza Infection","Phase I - Fu
nctionalization of compounds","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Amine Oxidase reactions","Regulation of PTEN stability and activity","vRNA Synthesis","Biogenic ami
nes are oxidatively deaminated to aldehydes by MAOA and MAOB","Transport of small molecules","Neuronal System","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Sy
napses","Signaling by Rho GTPases","Metabolism of lipids","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal transmission","Rho GTPase cycle","Fatty acid metabolism","L
DL clearance","Activation of NMDA receptors and postsynaptic events","RHOBTB GTPase Cycle","Fatty acyl-CoA biosynthesis","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","Synthesis of ver
y long-chain fatty acyl-CoAs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of AMPK downstream of NMDARs","Ras activation upon Ca2+ influx through NMDA
 receptor","Cell Cycle","Metabolism of RNA","Cell Cycle Checkpoints","Metabolism of non-coding RNA","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","HIV Infec
tion","snRNP Assembly","Sphingolipid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Host Interactions of HIV factors","Ethanol oxidation","Glycosphingolipid
 metabolism","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","The role of Nef in HIV-1 replication and disease pathogenesis","Biosynthesis of maresins","Stabilization of p5
3","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Nef Mediated 
CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Hydroxyflavone,6Hydroxyflavone,6665-83-4,6665834,6-hydroxy-2-phenylchromen-4-one,6hydroxy2phenylchromen4one,6-Hydroxy-2-phenyl-4-benzopyrone,6Hydroxy2phenyl4benzopyrone,6-Monohydroxyflavone,6Monohy
droxyflavone,6-Hydroxy-2-phenyl-4H-chromen-4-one,6Hydroxy2phenyl4Hchromen4one,6-Hydroxy-2-phenyl-chromen-4-one,6Hydroxy2phenylchromen4one,MLS000738065,UNII-148S6Z78H6,UNII148S6Z78H6,"6-Hydroxyflavone,
 98","6Hydroxyflavone, 98",MFCD00017,T2940,NSC26744,"NSC 26744"}

> <pdid>
PD001194

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
    1.5022   -7.2213    0.0000 F   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 O   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18487

> <plate>
PLATE 007

> <well>
B11

> <supplier_cmpd_name>
SB239063

> <ctcr_id>
4949

> <supplier_cmpd_id>
T6976

> <smiles>
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCC(O)CC4

> <pd_targets>
{MAPK14,LCK,MAPK11,PRKCA,MAPK9,EGFR,RAF1,CYP2D6,CYP2C9,CSNK1D,MINK1,KDM4E,MAP4K4,PRKD2,CSNK1A1,CYP2C19,CYP1A2,PRKD3,MAP4K5,RORC,FRK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,"Cytochrome P450",Eraser,"Nuclear receptor","Protein Kinase","Cytochrome P450 family 2","Lysine demethylase","Cytochrome P450 family 1","Nu
clear hormone receptor subfamily 1","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 2C",
"CK1 protein kinase group","STE protein kinase group","Jumonji domain-containing","CAMK protein kinase group","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein k
inase MAPK family","Tyrosine protein kinase Src family","AGC protein kinase PKC family","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Cytochrome P450 2D6","Cytochrome P450 2C9
","CK1 protein kinase CK1 family","STE protein kinase STE20 family","CAMK protein kinase PKD family","Cytochrome P450 2C19","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3
","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase JNK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor ki
nases","AGC: Containing PKA",PKG,"PKC families","CYP2 family: drug metabolising subset","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1.14.11.- Histone d
emethylases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP1 family","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Protein kin
ase C (PKC) family","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","STE20 family","Protein kinase D (PKD) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Delta subfamily",
"JNK subfamily","Receptor tyrosine kinases (RTKs)","RAF family","MSN subfamily","KHS subfamily","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Innate Immune System","Infectious disease","Signaling
 by GPCR","MAPK family signaling cascades","Biological oxidations",Mitotic,"Cellular responses to stress","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second 
messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Toll-like Receptor Cascades","HIV Infection","GPCR downstream signalling","MAPK1/MAPK3 signaling","Phase I
 - Functionalization of compounds","Mitotic G2-G2/M phases","Cellular Senescence","Sphingolipid metabolism","Signaling by WNT in cancer","Generic Transcription Pathway","PIP3 activates AKT signaling",
"Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","G alpha (i) signalling events","G alpha (q) signalling events","RAF/MAP kinase cascade","Cytochrome P450 - arranged by substra
te type","G2/M Transition","Oxidative Stress Induced Senescence","Sphingolipid de novo biosynthesis","Signaling by AMER1 mutants","Transcriptional regulation by RUNX3","PTEN Regulation","MyD88 cascade
 initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Visual phototransduction","Gastrin-CREB signalling pathway via PKC and MAPK","Negative regulation of MAP
K pathway",Xenobiotics,"Centrosome maturation","Truncations of AMER1 destabilize the destruction complex","RUNX3 Regulates Immune Response and Cell Migration","Regulation of PTEN stability and activit
y","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","The phototransduction cascade","EGFR Transactivation by Gastrin","Negative 
feedback regulation of MAPK pathway","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated 
by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation",Inactivation,"recovery and regulation of the phototransduction cascade","Loss of Nlp from mitotic c
entrosomes","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14,PTGS2}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 239063",193551-21-2,193551212,SB239063,SB-239063,UNII-HII3DC8CPI,UNIIHII3DC8CPI,CHEMBL97162,HII3DC8CPI,CHEMBL4166018,CHEBI:90681,MFCD03792786,Kinome_3168,Kinome3168,Kinome-3168,"Kinome 3168",Tocr
is-1962,Tocris1962,cc-465,cc465,MLS006010690,SCHEMBL173595,SCHEMBL173596,CHEMBL256835,SCHEMBL4918359,SCHEMBL13933075,CHEBI:91347,"EMD 559404",1962,559404}

> <pdid>
PD013030

> <targets>
{"p38 MAPK","SB 239063"}

> <classes>
{}

> <pubchem_cids>
{5166}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18488

> <plate>
PLATE 007

> <well>
B12

> <supplier_cmpd_name>
(R)-baclofen

> <ctcr_id>
5856

> <supplier_cmpd_id>
T6355

> <smiles>
NCC(CC(O)=O)c1ccc(Cl)cc1

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8,NFKB1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,BLM,LMNA,CYP3A4,CYP2C9,CYP2D6,CYP2C19,CYP1A2,KMT2A,
MEN1,TSHR,THRB}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Ion channel",Enzyme,"Other nuclear protein","Family C G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor 
(family C GPCR)","GABA-A receptor","Cytochrome P450 family 3","Neurotransmitter receptor (family C GPCR)","Cytochrome P450 family 3A","GABA-B receptor","Cytochrome P450 3A4","Cytochrome P450 family 2"
,"Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1"
,"Epigenetic regulator","Transcription factor",Reader,"Family A G protein-coupled receptor","Nuclear receptor",Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Gl
ycohormone receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","GABA<sub>B</sub> receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Nuclear hormone receptors","Glycopr
otein hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Immune System","DNA Repair","Cell Cycle",Metabolism,"Neuronal System","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Transmission across Chemi
cal Synapses","Signaling by Interleukins","Homology Directed Repair","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","GABA receptor a
ctivation","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresins","GABA B receptor activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation
","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Activation of GABAB receptors","Presynaptic phase of homologous DNA pairing and s
trand exchange","Initiation of Nuclear Envelope (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Biological oxidations","Phase I - Functionalization of compound
s","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Disease,"Metabolism of proteins","Infectious disease
","Post-translational protein modification","Leishmania infection",SUMOylation,"Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Anti-inflammatory response favouri
ng Leishmania parasite infection","SUMOylation of intracellular receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{RESTW8,baclofen,1134-47-0,1134470,Lioresal,"4-Amino-3-(4-chlorophenyl)butanoic acid","4Amino3(4chlorophenyl)butanoic acid",Baclon,DL-Baclofen,DLBaclofen,Kemstro,(+-)-Baclofen,(+)Baclofen,Gabalon,"4-A
mino-3-(4-chlorophenyl)butyric acid","4Amino3(4chlorophenyl)butyric acid",Baclofene,Baclofeno,Baclofenum,beta-(4-Chlorophenyl)gaba,beta(4Chlorophenyl)gaba,(RS)-BACLOFEN,(RS)BACLOFEN,"Ciba 34",647-B,64
7B,T1065,T6355,1500135,Prestw-85,Baclofen,(R)-baclofen,BACLOFEN,"Baclofen (R,S)"}

> <pdid>
PD002799

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{2284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
    1.5022   -7.2213    0.0000 F   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 N   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18489

> <plate>
PLATE 007

> <well>
B13

> <supplier_cmpd_name>
SB-242235

> <ctcr_id>
5194

> <supplier_cmpd_id>
T4078

> <smiles>
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4

> <pd_targets>
{CSNK1D,PRKACA,PRKCB,MAP4K5,MAPK14,PRKCA,MAP4K4,MINK1,CSNK1A1,PRKD3,HSPB1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","CK1 protein kinase group","AGC protein kinase group","STE protein kinase group","CMGC protein kinase group","CAMK protein kinase group","CK1 
protein kinase CK1 family","AGC protein kinase PKA family","AGC protein kinase PKC family","STE protein kinase STE20 family","CMGC protein kinase MAPK family","CAMK protein kinase PKD family","AGC pro
tein kinase PKC alpha subfamily","STE protein kinase KHS subfamily","CMGC protein kinase p38 subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CAMK: Calcium/calmodulin-dependent protein kinases","Casein kinase 1 (CK1) family","Protein kinase A (PKA) family","Protein kinase C (PKC) family","STE20 family","Mitogen-activated prote
in kinases (MAP kinases)","Protein kinase D (PKD) family","Alpha subfamily","KHS subfamily","p38 subfamily","Delta subfamily","MSN subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction","Cellular responses to external stimuli",Disease,Metabolism,Mitotic,"Innate Immune System","Signaling by GPCR","Cellular responses to stress","Disea
ses of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Nuclear Receptors","Mitotic G2-G2/M phases","M Phase","Toll-like Receptor Cascades","G
PCR downstream signalling","Cellular Senescence","Signaling by WNT in cancer","Sphingolipid metabolism","ESR-mediated signaling","G2/M Transition","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Casca
de","G alpha (i) signalling events","Oxidative Stress Induced Senescence","Signaling by AMER1 mutants","Sphingolipid de novo biosynthesis","Extra-nuclear estrogen signaling","Centrosome maturation","N
uclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Visual phototransduction","Truncations of AMER1 destabilize the destruction complex","Loss of proteins required for interphase 
microtubule organization from the centrosome","Depolymerisation of the Nuclear Lamina","MAP kinase activation","The phototransduction cascade","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuc
lear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{HSPB1,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{193746-75-7,193746757,SB242235,SB-242235,"SB 242235",4-(5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl)-2-methoxypyrimidine,4(5(4fluorophenyl)3piperidin4ylimidazol4yl)2methoxypyrimidine,CHEMBL95692
,Kinome_3169,Kinome3169,Kinome-3169,"Kinome 3169",SCHEMBL2267209,BDBM15458,SYN1076,HMS3244I17,HMS3244I18,HMS3244J17,BCP05992,EX-A1881,EXA1881,ZINC1487129,3254AH,AKO,T4078,SY-SB242235}

> <pdid>
PD012436

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{9863367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 N   0  0
    3.9571   -5.3730    0.0000 C   0  0
    4.9646   -6.4842    0.0000 C   0  0
    4.2192   -7.7859    0.0000 C   0  0
    2.7509   -7.4791    0.0000 C   0  0
    1.6337   -8.4801    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18490

> <plate>
PLATE 007

> <well>
B14

> <supplier_cmpd_name>
Nefiracetam

> <ctcr_id>
3469

> <supplier_cmpd_id>
T0169

> <smiles>
Cc1cccc(C)c1NC(=O)CN2CCCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor agonist","benzodiazepine receptor agonist"}

> <synonyms>
{Nefiracetam,77191-36-7,77191367,"N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide","N(2,6dimethylphenyl)2(2oxopyrrolidin1yl)acetamide",Translon,"DM 9384",Motiva,DM-9384,DM9384,UNII-1JK12GX30N
,UNII1JK12GX30N,"1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo-","1Pyrrolidineacetamide, N(2,6dimethylphenyl)2oxo","N-(2,6-Dimethylphenyl)-2-oxo-1-pyrrolidineacetamide","N(2,6Dimethylphenyl)2ox
o1pyrrolidineacetamide",DZL,T0169,S1969}

> <pdid>
PD002742

> <targets>
{GABA Receptor}

> <classes>
{Neuronal Signaling,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{71157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    1.2626   -9.7489    0.0000 C   0  0
   -0.0416  -10.4898    0.0000 C   0  0
   -1.3354   -9.7309    0.0000 C   0  0
   -1.3250   -8.2309    0.0000 C   0  0
   -0.0209   -7.4899    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0042    5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    7.6980   -2.2452    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18491

> <plate>
PLATE 007

> <well>
B15

> <supplier_cmpd_name>
APS-2-79

> <ctcr_id>
12365

> <supplier_cmpd_id>
T6760

> <smiles>
Cc1cc(Oc2ccccc2)ccc1Nc1c2cc(OC)c(OC)cc2ncn1.Cl

> <pd_targets>
{KSR2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Oncogenic MAPK signaling","Signaling by RAS mutants","Signaling downstream of RAS mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS27,2002381-31-7,2002381317,"APS-2-79 hydrochloride","APS279 hydrochloride","APS-2-79 HCl","APS279 HCl","APS-2-79 (hydrochloride)","APS279 (hydrochloride)","6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl
)quinazolin-4-amine hydrochloride","6,7dimethoxyN(2methyl4phenoxyphenyl)quinazolin4amine hydrochloride",SCHEMBL18153640,BCP23567,EX-A2469,EXA2469,s8355,CCG-268926,CCG268926,CS-6151,CS6151,HY-1006,HY10
06,T6760,APS-2-79}

> <pdid>
PD063742

> <targets>
{MEK,KSR2}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{122177134}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 20  0  0  0  0            999 V2000
   23.1999    0.3750    0.0000 Ca  0  2
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 S   0  0
    9.0989   -0.7502    0.0000 O   0  5
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
   12.8999    2.2500    0.0000 C   0  0
   12.8999    0.7500    0.0000 C   0  0
   11.6006    0.0004    0.0000 O   0  0
   14.1999    0.0000    0.0000 N   0  0
   15.4999    0.7500    0.0000 C   0  0
   16.7999    0.0000    0.0000 C   0  0
   18.0999    0.7500    0.0000 C   0  0
   19.3999    0.0000    0.0000 S   0  0
   20.6988   -0.7502    0.0000 O   0  5
   20.6991    0.7496    0.0000 O   0  0
   19.3999   -1.5000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  CHG  3   1   2  10  -1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18492

> <plate>
PLATE 007

> <well>
B16

> <supplier_cmpd_name>
Acamprosate calcium

> <ctcr_id>
5502

> <supplier_cmpd_id>
T1673

> <smiles>
[Ca++].CC(=O)NCCC[S]([O-])(=O)=O.CC(=O)NCCC[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acamprosate calcium",77337-73-6,77337736,Campral,"Calcium 3-(acetylamino)propane-1-sulfonate","Calcium 3(acetylamino)propane1sulfonate","Calcium N-acetylhomotaurinate","Calcium Nacetylhomotaurinate"
,"calcium 3-acetamidopropane-1-sulfonate","calcium 3acetamidopropane1sulfonate","1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)","1Propanesulfonic acid, 3(acetylamino), calcium salt (2:1
)",Acamprosat,T1673,1505711,Prestw-1502,"ACAMPROSATE CALCIUM"}

> <pdid>

> <targets>
{}

> <classes>
{"alcohol antagonist"}

> <pubchem_cids>
{155434,57483952,71311775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 69  0  0  1  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  2  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 N   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  1  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 C   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 O   0  0
   -1.3065   -3.7451    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9952    0.0000 C   0  0  1  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -2.6055   -5.9952    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 O   0  0
   -2.6055   -7.4952    0.0000 C   0  0
   -5.2036   -5.9953    0.0000 O   0  0
   -5.2037   -2.9953    0.0000 O   0  0
   -2.6057   -1.4952    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8809   -9.7579    0.0000 C   0  0  1  0  0  0
    5.1800  -10.5079    0.0000 C   0  0  1  0  0  0
    6.4790   -9.7579    0.0000 C   0  0  2  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
    7.7781  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    2.5819  -10.5079    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4856   -5.2740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  1
 20 16  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 13  1  0
 24 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 25 28  1  1
 21 29  1  1
 19 30  1  6
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 33 36  1  1
  4 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 42 44  1  1
 41 45  1  6
 40 46  1  1
 39 47  1  1
  3 48  1  6
  2 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
  1 60  1  6
 60 61  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18493

> <plate>
PLATE 007

> <well>
B17

> <supplier_cmpd_name>
Solamargine

> <ctcr_id>
11550

> <supplier_cmpd_id>
T4034

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(CC1)C)C)C)NC[C@@H](CC6)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C
@@H]([C@H]([C@@H](O1)C)O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"apoptosis inhibitor"}

> <synonyms>
{Solamargine,20311-51-7,20311517,beta-Solamarine,betaSolamarine,UNII-8KG991E7BN,UNII8KG991E7BN,8KG991E7BN,CHEBI:9185,Solamargin,3671-38-3,3671383,AC1L2K61,"NSC 407810",Solamargin;|A-Solanigrine,Solama
rgin;|ASolanigrine,CHEMBL443114,HY-N0069,HYN0069,MFCD30207844,s9145,AKOS030526705,ZINC252474776,CCG-270542,CCG270542,DB12700,AS-75093,AS75093,T4034}

> <pdid>
PD012308

> <targets>
{p38 MAPK,STAT3,Apoptosis,P-glycoprotein}

> <classes>
{JAK/STAT signaling,MAPK,Stem Cells,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{73611}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.6396    6.0909    0.0000 C   0  0
    4.2776    5.4624    0.0000 C   0  0
    4.1398    3.9679    0.0000 O   0  0
    2.7771    3.3391    0.0000 C   0  0
    1.5521    4.2048    0.0000 O   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5242    2.0130    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 F   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18494

> <plate>
PLATE 007

> <well>
B18

> <supplier_cmpd_name>
Flumazenil

> <ctcr_id>
1295

> <supplier_cmpd_id>
T1240

> <smiles>
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP2C19,GABBR1,ALDH1A1,KMT2A,MEN1,NFO,TSHR,CHRM1,CYP1A2,FFP,RORC}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Ligand-gated ion channel","Cytochrome P450","Family C G protein-coupled receptor",Oxidoreductase,Reader,Hydrola
se,"Family A G protein-coupled receptor",Transferase,"Nuclear receptor","GABA-A receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)",Bromodomain,"Peptide receptor (family A G
PCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Neurotransmitter receptor (family C GPCR)","Glycohormone 
receptor","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","GABA-B receptor","Acetylcholine receptor","Cytochrome P450 1A1","Nucle
ar hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","GABA<sub>A</sub> receptors","CYP2 family: drug metabolising s
ubset","GABA<sub>B</sub> receptors","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Signal Transduction","Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Signaling by GPCR","
RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Generic Tran
scription Pathway","GABA receptor activation","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Trans
criptional regulation by RUNX3",Xenobiotics,"GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","RUNX3 Regulates Immune R
esponse and Cell Migration","CYP2E1 reactions","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"benzodiazepine receptor antagonist"}

> <synonyms>
{flumazenil,78755-81-4,78755814,Anexate,Flumazepil,Romazicon,Lanexat,Mazicon,"Ro 15-1788","Ro 151788",fumazenil,"Flumazenilum (Latin)","Flumazenilo (Spanish)",Flumazenilo,Flumazenilum,(11C)flumazenil,
"Flumazenil (Ro 15-1788)","Flumazenil (Ro 151788)",Ro-15-1788,Ro151788,UNII-40P7XK9392,UNII40P7XK9392,CH,T1240,S1332,SAM001246763,1505701,Flumazenil,CPD000058450,FUMAZENIL}

> <pdid>
PD000330

> <targets>
{"GABA Receptor"}

> <classes>
{"benzodiazepine antagonist","Neuronal Signaling"}

> <pubchem_cids>
{3373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5796   -7.5040    0.0000 F   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.2005    2.9975    0.0000 Cl  0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -2.5953   -1.4984    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18495

> <plate>
PLATE 007

> <well>
B19

> <supplier_cmpd_name>
Neflamapimod

> <ctcr_id>
5006

> <supplier_cmpd_id>
T6089

> <smiles>
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1

> <pd_targets>
{MAPK14,EPHB4,ABL1,EPHA1,PDGFRB,MAPK11,CSF1R,LCK,LYN,ABL2,EPHA2,SRC,MAPK12,MAPK13,FYN,FGR,DDR1,EPHB1,BLK,EPHA8,YES1,HCK,EPHA5,FRK,PDGFRA,HTR2A,ROS1,EPHA4,SLC6A3,SLC6A2,ADRA2B,ADRA2A,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Kinase,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute
 carriers","CMGC protein kinase group","TK protein kinase group","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase DDR family","Serot
onin receptor","Tyrosine protein kinase Sev family","Adrenergic receptor","Adenosine receptor","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Adenosine receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Monoa
mine transporter subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization","Innate Immune System","Nervous system development","Infect
ious disease","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by GPCR","Disorders of transmembrane transporters","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","PIP3 act
ivates AKT signaling","Generic Transcription Pathway","HIV Infection","Signaling by NTRKs","Signaling by PDGFR in disease","GPCR ligand binding","SLC transporter disorders","Toll Like Receptor 5 (TLR5
) Cascade","EPH-Ephrin signaling","Parasite infection","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Host Interactions of HIV factors","Leishmania parasite growt
h and survival","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","PTEN Regulation","Drug resistance of PDGFR mutants","Class A/1 (Rhodopsin-like receptor
s)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signali
ng","Leishmania phagocytosis","EPHA-mediated growth cone collapse",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory r
esponse favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of PTEN stabil
ity and activity","Imatinib-resistant PDGFR mutants","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Serotonin receptors",Adrenoceptors,"A
denosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK12,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{209410-46-8,209410468,VX-745,VX745,Neflamapimod,"VX 745",VRT-031745,VRT031745,C19H9Cl2F2N3OS,UNII-TYL52QM320,UNIITYL52QM320,TYL52QM320,CHEBI:90528,"Neflamapimod (USAN)",VD-31745,VD31745,"VD-31,745","
VD31,745",hexadecylacrylate,"zlchem 1139",Kinome_3767,Kinome3767,Kinome-3767,"Kinome 3767",PubChem17468,cc-466,cc466,MLS006010281,SCHEMBL156367,CHE,T6089,S1458}

> <pdid>
PD003254

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{3038525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   10.2985    1.1254    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18  9  1  0
 11 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18496

> <plate>
PLATE 007

> <well>
B20

> <supplier_cmpd_name>
Pipequaline hydrochloride

> <ctcr_id>
12366

> <supplier_cmpd_id>
T4688

> <smiles>
C1CNCCC1CCC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pipequaline hydrochloride","Pipequaline HCl",80221-58-5,80221585,"2-Phenyl-4-(2-(4-piperidinyl)ethyl)quinoline monohydrochloride","2Phenyl4(2(4piperidinyl)ethyl)quinoline monohydrochloride",UNII-Q81
XB10I9Z,UNIIQ81XB10I9Z,Q81XB10I9Z,"2-phenyl-4-(2-(piperidin-4-yl)ethyl)quinoline hydrochloride","2phenyl4(2(piperidin4yl)ethyl)quinoline hydrochloride",Quinoline,2-ph,2ph,T4688}

> <pdid>
PD063815

> <targets>
{GABAA}

> <classes>
{"Membrane transporter/Ion channel/Neuroscience"}

> <pubchem_cids>
{3062086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   13.2871   -9.4601    0.0000 C   0  0
   12.8733   -8.0183    0.0000 C   0  0
   11.4177   -7.6557    0.0000 C   0  0
   11.0039   -6.2139    0.0000 C   0  0
   12.0427   -5.1391    0.0000 C   0  0
   13.5012   -5.4972    0.0000 C   0  0
   13.9150   -6.9390    0.0000 C   0  0
   11.7445   -3.6683    0.0000 N   0  0
   12.7521   -2.5571    0.0000 N   0  0
   12.0067   -1.2554    0.0000 C   0  0
   10.5384   -1.5621    0.0000 C   0  0
   10.3953   -3.0425    0.0000 C   0  0
    9.0914   -3.7857    0.0000 N   0  0
    7.7954   -3.0289    0.0000 C   0  0
    7.8032   -1.5289    0.0000 O   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3501    2.2516    0.0000 O   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
   12.6209    0.1112    0.0000 C   0  0
   14.1131    0.2637    0.0000 C   0  0
   11.7430    1.3275    0.0000 C   0  0
   13.2351    1.4796    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  2  3
 32 23  1  0
 19 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 35 37  2  3
 37 18  1  0
 10 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18497

> <plate>
PLATE 007

> <well>
B21

> <supplier_cmpd_name>
Pexmetinib

> <ctcr_id>
12367

> <supplier_cmpd_id>
T6934

> <smiles>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=C(OC2=CC3=C(C=C2)N(CCO)N=C3)C=CC(F)=C1)C(C)(C)C

> <pd_targets>
{FLT1,TEK,FYN,MAPK14,ABL2,HCK,LYN,FLT4,MAPK11,ABL1,FGFR1,MINK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Tie family","Tyrosine p
rotein kinase Src family","CMGC protein kinase MAPK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","STE protein kinase STE20 family","Tyrosine protein kinase SrcA",
"CMGC protein kinase p38 subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE20 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","MSN subfamily","Type 
IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) recepto
r family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Developmental Biology","Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Infectious di
sease","Innate Immune System","Nervous system development","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by VEGF","MAPK1/
MAPK3 signaling","HIV Infection","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","Signaling by FGFR in disease","Cellular Senescence","VEGF ligand-receptor interactions","RAF/MAP 
kinase cascade","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Signaling by ROBO receptors","Leishmania parasite growth and survival","Parasite infection","Signaling by FGFR
1 in disease","Oxidative Stress Induced Senescence","VEGF binds to VEGFR leading to receptor dimerization","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on p
lasma membrane","Role of ABL in ROBO-SLIT signaling","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania phagocytosis","FGFR1 mutant receptor activation","Nef and signal t
ransduction","MAP kinase activation","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","MAPK targets/ Nuclear events mediated by MAP kinas
es","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK14,TEK}

> <broad_moa>
{"MAP kinase inhibitor","TIE tyrosine kinase inhibitor"}

> <synonyms>
{Pexmetinib,945614-12-0,945614120,ARRY-614,ARRY614,"Pexmetinib (ARRY-614)","Pexmetinib (ARRY614)",UNII-3750D0U8B5,UNII3750D0U8B5,3750D0U8B5,"Pexmetinib (INN)",Pexmetinib;ARRY-614,Pexmetinib;ARRY614,Pe
xmetinib(ARRY-614),Pexmetinib(ARRY614),SCHEMBL379035,GTPL9917,CHEMBL3991932,BCP28410,EX-A1421,EXA1421,NSC778367,NSC800844,s7799,ZINC41747181,T6934}

> <pdid>
PD021544

> <targets>
{"p38 MAPK",Tie-2,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{24765037}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   14.2050    3.9778    0.0000 C   0  0
   14.9415    2.6711    0.0000 C   0  0
   16.4414    2.6560    0.0000 C   0  0
   14.1785    1.3787    0.0000 C   0  0
   14.9154    0.0712    0.0000 C   0  0  2  0  0  0
   14.1547   -1.2216    0.0000 N   0  0
   12.6948   -1.5420    0.0000 C   0  0
   11.9385   -0.8878    0.0000 O   0  0
   12.5904   -3.0018    0.0000 C   0  0  2  0  0  0
   11.2922   -2.2487    0.0000 N   0  0
   11.2943   -0.7479    0.0000 C   0  0
   12.5946   -0.0001    0.0000 O   0  0
    9.9961    0.0052    0.0000 C   0  0  2  0  0  0
    9.9961    1.5052    0.0000 C   0  0
    8.6970    2.2552    0.0000 C   0  0  1  0  0  0
    7.3980    1.5052    0.0000 C   0  0  1  0  0  0
    6.0989    2.2552    0.0000 C   0  0
    6.0989    3.7552    0.0000 C   0  0
    5.1000    4.9659    0.0000 C   0  0
    5.8500    6.2650    0.0000 N   0  0
    7.3980    6.0052    0.0000 C   0  0
    8.6970    6.7552    0.0000 C   0  0
    9.9960    6.0052    0.0000 C   0  0
    9.9961    4.5052    0.0000 C   0  0
    8.6970    3.7552    0.0000 C   0  0
    7.3980    4.5052    0.0000 C   0  0
    7.3980    0.0052    0.0000 N   0  0
    6.0990   -0.7448    0.0000 C   0  0
    8.6970   -0.7448    0.0000 C   0  0
   13.9043   -3.6462    0.0000 O   0  0
   14.8939   -2.5268    0.0000 C   0  0  2  0  0  0
   15.5046   -3.8968    0.0000 O   0  0
   16.3938   -2.5392    0.0000 C   0  0  2  0  0  0
   17.3875   -3.6618    0.0000 C   0  0
   18.7628   -3.0631    0.0000 C   0  0
   18.6184   -1.5700    0.0000 C   0  0
   17.1546   -1.2464    0.0000 N   0  0
   16.4154    0.0588    0.0000 C   0  0
   17.1761    1.3516    0.0000 O   0  0
   12.5878   -4.5030    0.0000 C   0  0
   11.2879   -5.2516    0.0000 C   0  0
   13.8857   -5.2548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 20  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 18  1  0
 14 35  1  0
 35 36  1  0
 36 11  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 38  1  0
 42 43  1  0
 43 10  1  0
 43 44  2  0
 14 45  1  0
 45 46  1  0
 45 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18498

> <plate>
PLATE 007

> <well>
B22

> <supplier_cmpd_name>
Dihydroergotoxine mesylate

> <ctcr_id>
12368

> <supplier_cmpd_id>
TMS0418

> <smiles>
CS(O)(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

> <pd_targets>
{ADRA1A,ABCB1,DRD2,DRD1,DRD5,DRD3,HTR7,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Monoamine receptor","ABCB subfamil
y","Adrenergic receptor","Dopamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family",Adrenoceptors,"ABCB subfamily","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Abacavir transport and metabolism","GPCR ligand binding","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Amine ligand-
binding receptors",Adrenoceptors,"Dopamine receptors",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania par
asite infection","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dihydroergocryptine mesylate","Dihydro-alpha-ergocryptine mesylate","Dihydroalphaergocryptine mesylate",UNII-Z4I7BU58DN,UNIIZ4I7BU58DN,14271-05-7,14271057,Z4I7BU58DN,29261-93-6,29261936,"Dihydro-a-e
rgocriptine Mesylate","Dihydroaergocriptine Mesylate","CCRIS 6730","EINECS 238-163-7","EINECS 2381637","Almirid (TN)","EINECS 249-537-4","EINECS 2495374",alpha-d,alphad,TMS0418,"Dihydroergotoxine mesy
late"}

> <pdid>
PD013563

> <targets>
{"GABA Receptor"}

> <classes>
{"Membrane Transporter/Ion Channel",Neuroscience}

> <pubchem_cids>
{159729}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 C   0  0
  -10.3931   -5.9981    0.0000 C   0  0
  -11.6896   -5.2437    0.0000 C   0  0
  -11.6844   -3.7437    0.0000 C   0  0
  -10.3828   -2.9982    0.0000 C   0  0
   -9.0863   -3.7526    0.0000 C   0  0
  -12.9816   -2.9888    0.0000 C   0  0
  -14.2837   -3.7335    0.0000 F   0  0
  -12.9760   -1.4888    0.0000 F   0  0
  -14.2777   -2.2338    0.0000 F   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  4 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18499

> <plate>
PLATE 007

> <well>
C3

> <supplier_cmpd_name>
NCT-503

> <ctcr_id>
11839

> <supplier_cmpd_id>
T4213

> <smiles>
Cc1cc(nc(c1)NC(=S)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)C

> <pd_targets>
{PHGDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Serine biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CT50,NCT-503,NCT503,1916571-90-8,1916571908,NCGC00351958-05,NCGC0035195805,CHEMBL4099051,SCHEMBL17927258,BDBM195606,HMS3874C13,BCP20674,EX-A2598,EXA2598,s8619,ZINC526061664,CCG-268744,CCG268744,CS-69
87,CS6987,BS-16217,BS16217,HY-101966,HY101966,"NCT-503, >=98 (HPLC)","NCT503, >=98 (HPLC)",CC1=CC(=NC(=C1)C)NC(=S)N1CCN(CC1)CC1=CC=C(C=C1)C(F)(F)F,T4213}

> <pdid>
PD044186

> <targets>
{PHGDH}

> <classes>
{Angiogenesis,Metabolism,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{118796328}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
   11.5113   -4.1283    0.0000 H   0  3
    9.0113   -4.1283    0.0000 Cl  0  5
   -0.0237   -4.5183    0.0000 C   0  0
    1.2747   -3.7673    0.0000 C   0  0
    1.2744   -2.2664    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6015   -3.0012    0.0000 C   0  0
    1.7362   -3.5025    0.0000 O   0  0
    3.9021   -3.7502    0.0000 O   0  0
    3.9048   -5.2510    0.0000 C   0  0
    5.2054   -5.9999    0.0000 C   0  0
    5.2080   -7.5007    0.0000 N   0  0
    6.5087   -8.2497    0.0000 C   0  0
    6.5113   -9.7497    0.0000 C   0  0
    3.9109   -8.2557    0.0000 C   0  0
    3.9153   -9.7557    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7507    0.0000 C   0  0
    5.1977   -1.5013    0.0000 C   0  0
    6.4971   -0.7520    0.0000 C   0  0
    6.4979    0.7480    0.0000 C   0  0
    5.1992    1.4987    0.0000 C   0  0
    3.8998    0.7493    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18500

> <plate>
PLATE 007

> <well>
C4

> <supplier_cmpd_name>
Proadifen hydrochloride

> <ctcr_id>
4563

> <supplier_cmpd_id>
T1597

> <smiles>
[H+].[Cl-].CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2

> <pd_targets>
{SIGMAR1,LMNA,NFKB1,CYP2C19,CYP1A2,CYP1A1,CYP2D6,CYP3A4,TSHR,AOX1,NR1I2,CYP2C9,SCN1A,SCN2A,SCN3A,CHRM1,CYP2B1,HSD17B10,KDM4E,KMT2A,MEN1,BLM,NPSR1,PMP22,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Epigenetic regulator","Unclassified protein","Cytochrome P450","Family A G protein-c
oupled receptor",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel",Eraser,Reader,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (
family A GPCR)","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Lysine demethylase",Bromodomain,"Protein Kinase","Cytochrome P450 famil
y 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group I","Monoamine receptor","Cytochrome P450 f
amily 2B","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2B1","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical pro
tein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Sigma receptors","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","CYP2 fami
ly: drug metabolising subset","CYP1 family","CYP3 family","Glycoprotein hormone receptors","1I. Vitamin D receptor-like receptors","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Metabolism of proteins","Signal Transduction","DNA Repair","Developmental Biology","Gene expression (Transcription)","Infectious disease",Mitotic,"Cyt
okine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Metabolism of vitamins and cofactors","Post-translational protein modification","Signaling by GPCR","Metabolism of ami
no acids and derivatives","DNA Double-Strand Break Repair","Nervous system development","RNA Polymerase II Transcription","SARS-CoV Infections","M Phase","Signaling by Interleukins","Phase I - Functio
nalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Metabolism of water-soluble vitamins and cofactors",SUMOylation,"GPCR ligand binding","Bran
ched-chain amino acid catabolism","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Potential therapeutics for SARS","Mitotic
 Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Vitamins B6 activ
ation to pyridoxal phosphate","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcri
ptional Regulation by TP53","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of int
racellular receptors","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 ac
tivation","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{NOS1}

> <broad_moa>
{"nitric oxide synthase inhibitor"}

> <synonyms>
{"Proadifen hydrochloride",62-68-0,62680,"Proadifen HCl","Proadifen (hydrochloride)",Propyladiphenin,"SKF-525A hydrochloride","SKF525A hydrochloride","SK&F 525-A","SK&F 525A","SKF 525A","RP 5171","Pro
adifen hydrochloride (USAN)",UNII-30624AA6X2,UNII30624AA6X2,"U 5446",2-Diethylaminoeth,2Diethylaminoeth,T1597,1502084,Prestw-778,"PROADIFEN HYDROCHLORIDE"}

> <pdid>
PD013312

> <targets>
{}

> <classes>
{"cytochrome P450 inhibitor","Ca antagonist"}

> <pubchem_cids>
{44371617,65341,74764380}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   18.0927   -3.3779    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5920   -5.9910    0.0000 O   0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.6998   -8.2471    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18501

> <plate>
PLATE 007

> <well>
C5

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
T1485

> <smiles>
O.CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{SKA,DFRA17,CASP1,DFRA,DHFR,FOLA,THYA,APE1,PTR1,KDM4E,CASP7,MAPT,HMGB1,KMT2A,MEN1,HSD17B10,TDP1,ALDH1A1,TP53,TYMS,LMNA,FFP,APEX1,SLC19A1,BLM,GLA,ALOX15,POLB,HPGD,LMP1,NCOA3,FOLR2,FPGS,SLC46A1,ABCC3,FO
LR1,ATIC,GART}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Membrane receptor",Kinase,Oxidoreductase,Protease,Transferas
e,Eraser,Reader,Hydrolase,"Electrochemical transporter",Writer,Ligase,"Primary active transporter","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"SLC superfamily of solute ca
rriers","Histone acetyltransferase","ATP-binding cassette","Cysteine protease CD clan","Metallo protease MH clan","Jumonji domain-containing","SLC19 family of vitamin transporters","SRC family","SLC46
 family of folate transporters","ABCC subfamily","Cysteine protease C14 family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","2.1.1.- Methyltransferases","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-
binding cassette transporter family","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLC19 family of vitamin transporters",Lipoxygenases,"Prostaglandin synthases","2.3.1.48 Histone ace
tyltransferases (HATs)","SLC46 family of folate transporters","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Neuronal System","Immune System",Metabolism,"DNA Repair","Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,Apo
ptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Biological oxidations","Cell Cycle Checkpoints","Bas
e Excision Repair","Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Metabolism of nucleotides","Generic Transcription Pathway","Mitotic G1 phase
 and G1/S transition","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Nonhomol
ogous End-Joining (NHEJ)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Resolution of Abasic Sites (AP sites)","Metabolism of water-soluble vitamins and cofactors
","Homology Directed Repair","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","Metabolism of steroids","Asparagine N-
linked glycosylation","Nucleobase biosynthesis","Transcriptional Regulation by TP53","G1/S Transition","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Toll
 Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement p
athway","Metabolism of folate and pterines","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Biosynthesi
s of DHA-derived SPMs","PPARA activates gene expression","Bile acid and bile salt metabolism","Transport to the Golgi and subsequent modification","Purine ribonucleoside monophosphate biosynthesis","T
P53 Regulates Transcription of Cell Death Genes","G1/S-Specific Transcription","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma memb
rane","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesi
s of D-series resolvins","Recycling of bile acids and salts","ER to Golgi Anterograde Transport","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apopt
osome-mediated cleavage","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentration in the ER","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Methotrexate hydrate","Methotrexate monohydrate",133073-73-1,133073731,"Methotrexate hydrate(1:x)","Methotrexate xhydrate",6745-93-3,6745933,UNII-84DMZ3IHO0,UNII84DMZ3IHO0,84DMZ3IHO0,MLS001401431,MF
CD00150847,"L-Amethopterin hydrate","LAmethopterin hydrate",SMR000449324,Abitrexate(Methotrexate)/,M,T1485,SAM001246985,Methotrexate,CPD000449324}

> <pdid>
PD002823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{165528}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.4521    3.1101    0.0000 C   0  0
  -11.4576    4.2232    0.0000 O   0  0
  -10.7097    5.5235    0.0000 C   0  0  1  0  0  0
  -12.1915    5.6529    0.0000 C   0  0
  -13.0723    4.4376    0.0000 N   0  0
  -14.5587    4.4336    0.0000 C   0  0
  -15.0012    3.0003    0.0000 C   0  0
  -13.7748    2.1366    0.0000 N   0  0
  -12.5744    3.0360    0.0000 C   0  0
   -9.2420    5.2139    0.0000 O   0  0
   -9.8181    6.7146    0.0000 C   0  0
   -8.3287    6.5365    0.0000 C   0  0
   -7.4298    7.7374    0.0000 C   0  0
   -8.0203    9.1162    0.0000 C   0  0
   -7.1214   10.3171    0.0000 Cl  0  0
   -9.5097    9.2943    0.0000 C   0  0
  -10.4086    8.0934    0.0000 C   0  0
  -11.8980    8.2715    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 19 26  1  0
 26 16  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
 36 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18502

> <plate>
PLATE 007

> <well>
C6

> <supplier_cmpd_name>
Ketoconazole

> <ctcr_id>
6587

> <supplier_cmpd_id>
T0679

> <smiles>
CC(=O)N1CCN(CC1)c2ccc(OCC3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2

> <pd_targets>
{CYP3A4,CYP19A1,CYP2D6,CYP2C9,HMOX2,CYP2C19,CYP3A5,HMOX1,CYP17A1,CYP8B1,HIF1A,MAPK1,LEF,HSP90AA1,ABCB11,CYP11A1,CYP7A1,CYP51A1,KCNH2,LMNA,MAPT,ALDH1A1,CHRM1,ADRA1B,HTR1B,IDO1,CYP27B1,TSHR,CYP2C8,ABCB1
,CYP11B1,CYP2C11,CYP2A2,CYP11B2,CYP24A1,CYP1A2,GNRHR,CYP21A2,KMT2A,MEN1,BLM,THPO,NPSR1,NFKB1,PMP22,ADRA1A,ALOX15,RORC,GMNN,CYP4F2,KCNA10,ABCC4,ADRA2A,SLC6A4,CACNA1C,ABCB1A,ABCB1B,CYP26A1,CHRM2,TACR2,A
DRA2B,SLC6A2,UGT1A1,HRH2,SLC22A1,SLC6A3,OPRD1,TBXAS1,ERG11,AR,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein",Transporter,"Ion channel","Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Cytochrome P450",Oxidoredu
ctase,Kinase,Protease,"Primary active transporter","Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Nuclear receptor","Electrochemical transporter",Transferase,"Cytochrome P45
0 family 3","Cytochrome P450 family 19","Cytochrome P450 family 2","Cytochrome P450 family 17","Protein Kinase","Metallo protease","ATP-binding cassette","Cytochrome P450 family 11","Cytochrome P450 f
amily 7","Cytochrome P450 family 51","Potassium channels","Small molecule receptor (family A GPCR)","Cytochrome P450 family 27","Peptide receptor (family A GPCR)","Cytochrome P450 family 24","Cytochro
me P450 family 1","Cytochrome P450 family 21","Cysteine protease",Bromodomain,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 4","SLC superfamily of solute carriers","Voltage-gated calc
ium channel","Cytochrome P450 family 26","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cytochrome P450 family 19A","Cytochrome P450 family 2D","Cytochr
ome P450 family 2C","Cytochrome P450 family 17A","CMGC protein kinase group","Metallo protease MAE clan","ABCB subfamily","Cytochrome P450 family 11A","Cytochrome P450 family 7A","Cytochrome P450 fami
ly 51A","Voltage-gated potassium channel","Monoamine receptor","Cytochrome P450 family 27B","Glycohormone receptor","Cytochrome P450 family 11B","Cytochrome P450 family 2A","Cytochrome P450 family 24A
","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 21A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 4
F","ABCC subfamily","SLC06 neurotransmitter transporter family","Cytochrome P450 family 26A","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 5A","Nuclear hormone recept
or subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 3A4","Cytochrome P450 19A1","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 
3A5","Cytochrome P450 17A1","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 11A1","Cytochrome P450 7A1","Cytochrome P450 51A1","Acetylcholine receptor","Adrenergic rec
eptor","Serotonin receptor","Cytochrome P450 27B1","Cytochrome P450 2C8","Cytochrome P450 11B1","Cytochrome P450 2C11","Cytochrome P450 2A2","Cytochrome P450 11B2","Cytochrome P450 24A1","Cytochrome P
450 1A1","GnRH receptor","Cytochrome P450 21A2","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 4F2","Cytochrome P450 26
A1","Neurokinin receptor","Histamine receptor","Opioid receptor","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 1 group I member 2","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Transporters,"Ion channels",Receptors,"Cytochrome P450","Haem oxygenase","Kinases (EC 2.7.x.x)","Heat shock proteins","ATP-binding cassette transporter family","Voltag
e-gated ion channels","G protein-coupled receptors","1.13.11.- Dioxygenases","Eicosanoid turnover","Nuclear hormone receptors","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)"
,"CYP3 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset",CYP5,"CYP7 and CYP8 families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily",CYP39
,"CYP46 and CYP51 families","Potassium channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,"5-Hydroxytryptamine receptors",CYP24,"CYP26 and CYP27 families","Glycoprotein hormone receptors",
"CYP1 family","Gonadotrophin-releasing hormone receptors","Neuropeptide S receptor",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP4 family","ABCC subfamily","SLC6 neurotransmitter transporter 
family","Voltage-gated calcium channels","Tachykinin receptors","Histamine receptors","SLC22 family of organic cation and anion transporters","Opioid receptors","Steroid hormone receptors","1I. Vitami
n D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Monoamine transporter subfamily","Organic cation transporters (OCT)","3C. 3-Ketostero
id receptors","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Cellular responses to external stimuli",Disease,"Cell Cycle","Muscle contraction","Neuronal System","Signal Transduction","DNA Repair",Hemostasis,"Developmental Biology","
Gene expression (Transcription)","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations","Innate Immune System","Cytokine Signaling in Immune system","Ce
llular responses to stress","Infectious disease",Mitotic,"Cardiac conduction","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of amino acids and derivatives","Abacavir transpor
t and metabolism","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","RNA Polymerase II Transcription","Potassium Channels","Disorders of t
ransmembrane transporters","Diseases of metabolism","SLC-mediated transmembrane transport","Post-translational protein modification","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 
I - Functionalization of compounds","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids","Cellular response to hypoxia","Toll-like Receptor Cascades","Uptake and actions of 
bacterial toxins","Mitotic G2-G2/M phases","Phase 3 - rapid repolarisation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Tryptophan catabolism","L
eishmania infection","Abacavir transmembrane transport","Homology Directed Repair","Platelet Aggregation (Plug Formation)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Tra
nscription Pathway","Mitotic G1 phase and G1/S transition","Voltage gated Potassium channels","Response to elevated platelet cytosolic Ca2+","Neurotransmitter clearance","Axon guidance","SLC transport
er disorders","Metabolic disorders of biological oxidation enzymes","Transport of bile salts and organic acids","metal ions and amine compounds",SUMOylation,"Biosynthesis of DHA-derived SPMs","Cytochr
ome P450 - arranged by substrate type","Interleukin-4 and Interleukin-13 signaling","Metabolism of steroid hormones","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Li
ke Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","G2/M Transition","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsyna
ptic events","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interle
ukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","G1/S Transition","Platelet degranulation","Serotonin clearance from the synaptic cleft","NCAM signali
ng for neurite out-growth","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective UGT1A1 causes hyperbilirubinemia","Organic cation/anion/zwitterion transport","Defective SLC6A3 causes Park
insonism-dystonia infantile (PKDYS)","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of maresins","Endogenous sterols",Xenobiotics,"Androgen biosynthesi
s","MyD88 cascade initiated on plasma membrane","Centrosome maturation","Synthesis of bile acids and bile salts","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding recepto
rs",Vitamins,"Anti-inflammatory response favouring Leishmania parasite infection","Hormone ligand-binding receptors","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Biosynthesi
s of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex",Eicosanoids,"NCAM1 interactions","Peptide ligand-binding receptors","Organic cation t
ransport","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Sterols are 12-hydroxylated by CYP8B1","MAP kinase activat
ion","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Synthesis of bile acids and bile sa
lts via 27-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","ADORA2B mediated a
nti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Bio
synthesis of DPAn-3-derived protectins and resolvins","Tachykinin receptors bind tachykinins","RUNX2 regulates osteoblast differentiation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss 
of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNA10}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{ketoconazole,Ketocanazole,65277-42-1,65277421,C26H28Cl2N4O4,Spectrum_000855,Spectrum000855,Spectrum-000855,"Spectrum 000855",Spectrum2_000130,Spectrum2000130,Spectrum2-000130,"Spectrum2 000130",Spect
rum3_000477,Spectrum3000477,Spectrum3-000477,"Spectrum3 000477",Spectrum4_000029,Spectrum4000029,Spectrum4-000029,"Spectrum4 000029",Spectrum5_000906,Spectrum5000906,Spectrum5-000906,"Spectrum5 000906
",BSPBio_002214,BSPBio002214,BSPBio-002214,"BSPBio 002214",KBioGR_000437,KBioGR000437,KBioGR-000437,"KBioGR 000437",KBioSS_001335,KBioSS001335,KBioSS-001335,"KBioSS 001335",DivK1c_000541,DivK1c000541,
DivK1c-000541,"DivK1c 000541",SPECTRUM1500362,SPBio_000180,SPBio000180,SPBio-000180,"SPBio 000180",SCHEMBL13575830,CHEBI:,1500362,KETOCONAZOLE}

> <pdid>
PD001920

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{5702077}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -7.7912   -3.0040    0.0000 C   0  0
   -9.0894   -3.7571    0.0000 C   0  0
   -9.0873   -5.2571    0.0000 C   0  0
  -10.3898   -3.0093    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  7  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18503

> <plate>
PLATE 007

> <well>
C7

> <supplier_cmpd_name>
Mangostin

> <ctcr_id>
4016

> <supplier_cmpd_id>
T1717

> <smiles>
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C

> <pd_targets>
{SMPD1,ALOX12,HSD17B10,MAPT,RORC,IDH1,NANH,KMT2A,MEN1,CYP3A4,GAA,MGAM,MGAM2,SI,MARK4,CYP19A1,RELA,PTPN1,ALOX15,USP2,CYP2C9,ALDH1A1,TP53,CYP2D6,FASN,KDM4E,CYP2C19,LEF,HPGD,CGAS,NUDT1,PDE4D}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Nuclear receptor",Reader,Protease,"Cytochrome P450",Kinase,Phosphatase,Transferase,Eraser,Phos
phodiesterase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 19","Protein Phosphatase","Cytochrome P450 fami
ly 2","Lysine demethylase","Metallo protease","Phosphodiesterase 4","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 family 3A","CAMK protein kinase group","
Cytochrome P450 family 19A","Tyrosine protein phosphatase","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Jumonji domain-containing","Metallo protease MAE clan","Phosphodiesterase 4D","Nucle
ar hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CAMK protein kinase CAMK1 family","Cytochrome P450 19A1","Cysteine protease C19 family","Cytochr
ome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Metallo protease M34 family","CAMK protein kinase MARK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ceramide turnover","Eicosanoid turnover","Nuclear hormone receptors","1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphatases,"Peptidases and prot
einases","2.3.1.-  Acyltransferases","Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","Sphingomyelin phosphodiesterase",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 fam
ily","CAMK: Calcium/calmodulin-dependent protein kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Protein tyrosine phosphatases non-receptor type (PTPN)","CA: Cysteine (C) Peptidases","CYP2 fami
ly: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin synthases","Cyclic GMP-AMP synthase",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CAMK-like (CAMKL) family","C19: 
Ubiquitin-specific protease","MARK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Organelle biogenesis and maintenance","Immune System","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","Metabolism of 
amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cilium Assembly","Biological oxidations","Innate Immune S
ystem","Cell Cycle Checkpoints","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-cha
in amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Metabolism of cofactors","Anchoring of the basal body to the plasma membran
e","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Metabolism of steroids","Uptake and actions of bacterial toxins","Cytosolic sensors of pathog
en-associated DNA","Nucleobase catabolism","GPCR downstream signalling","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transc
riptional regulation by RUNX3","NADPH regeneration","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation 
by MECP2","Transcriptional Regulation by TP53","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Uptake and function of anthrax 
toxins","STING mediated induction of host immune responses","Purine catabolism","G alpha (i) signalling events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Im
mune Response and Cell Migration","Biosynthesis of maresins","Endogenous sterols","MyD88 cascade initiated on plasma membrane","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Act
ivity",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Phosphate bond hydrolysis by NUDT proteins","Opioid Sig
nalling","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"
,"Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Stabilization of p53","DARPP-32 events","Regulation of TP53 Degradation",
"Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{alpha-Mangostin,alphaMangostin,Mangostin,6147-11-1,6147111,"1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6Trihydroxy7methoxy2,8bis(3methylbut2en1yl)9Hxanthen9one",
Mangostine,"Alpha-Mangostin, 95","AlphaMangostin, 95",NSC27593,NSC30552,NSC-30552,UNII-U6RIV93RU1,UNIIU6RIV93RU1,U6RIV93RU1,CHEMBL323197,CHEBI:67547,1,3,6-trihydroxy,6trihydroxy,T1717,1504015,"NSC 305
52",alpha-MANGOSTIN,MANGOSTIN}

> <pdid>
PD000768

> <targets>
{Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281650}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18504

> <plate>
PLATE 007

> <well>
C8

> <supplier_cmpd_name>
Sodium Danshensu

> <ctcr_id>
6742

> <supplier_cmpd_id>
T2944

> <smiles>
[Na+].OC(Cc1ccc(O)c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium Danshensu",67920-52-9,67920529,"Danshensu sodium salt","Danshensu (sodium salt)","sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium 3(3,4dihydroxyphenyl)2hydroxypropanoate","Danshen
su sodium","sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium;3(3,4dihydroxyphenyl)2hydroxypropanoate","Benzenepropanoic acid",a,3,4-trihydroxy-,4trihydroxy,m,T2944,S2401}

> <pdid>

> <targets>
{Others,P450,"P450 (e.g. CYP17)"}

> <classes>
{Others}

> <pubchem_cids>
{23711819,101781900}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.9379   -7.7614    0.0000 O   0  0
    2.9671   -8.8527    0.0000 C   0  0
    2.5361  -10.2895    0.0000 O   0  0
    4.4274   -8.5064    0.0000 C   0  0
    4.8578   -7.0713    0.0000 N   0  0
    6.2725   -6.5725    0.0000 N   0  0
    6.2352   -5.0730    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.9463   -5.8801    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1852   -3.0091    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18505

> <plate>
PLATE 007

> <well>
C9

> <supplier_cmpd_name>
MK-8245

> <ctcr_id>
5072

> <supplier_cmpd_id>
T2650

> <smiles>
OC(=O)Cn1nnc(n1)c2onc(c2)N3CCC(CC3)Oc4cc(F)ccc4Br

> <pd_targets>
{SCD1,SCD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{K824,MK-8245,MK8245,1030612-90-8,1030612908,"MK 8245",UNII-537E7QE8LX,UNII537E7QE8LX,537E7QE8LX,CHEMBL1938870,C17H16BrFN6O4,cc-136,cc136,MLS006011144,SCHEMBL472978,DTXSID80145625,HMS3654I12,AMY23640,
BCP02516,EX-A2267,EXA2267,ABP000840,BDBM50362592,MFCD20039622,s1158,ZINC43195878,AKOS02675058,T2650,S1158}

> <pdid>
PD012781

> <targets>
{Dehydrogenase,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24988881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    1.2631   -1.0093    0.0000 C   0  0
    0.3362   -2.0780    0.0000 C   0  0
    1.0556   -3.3686    0.0000 C   0  0
    2.5940   -3.0480    0.0000 C   0  0
    3.0277   -1.5344    0.0000 C   0  0
    4.5273   -1.0510    0.0000 C   0  0
    4.8340    0.4903    0.0000 C   0  0
    3.5319    1.1863    0.0000 C   0  0
    3.3494    2.6752    0.0000 O   0  0
    2.4825    0.2381    0.0000 C   0  0
    2.9398   -1.1945    0.0000 C   0  0
    1.9312   -2.3048    0.0000 C   0  0
    4.4056   -1.5133    0.0000 C   0  0
    1.0464    0.4238    0.0000 C   0  0
    5.6473   -2.0487    0.0000 C   0  0
   -1.1559   -1.9238    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14  1  1  0
  6 15  1  0
  2 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18506

> <plate>
PLATE 007

> <well>
C10

> <supplier_cmpd_name>
Germacrone

> <ctcr_id>
12369

> <supplier_cmpd_id>
T2945

> <smiles>
C\1=C(/CC/C=C(/CC(=O)C(=C(C)C)C1)\C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Germacrone,6902-91-6,6902916,"(3E,7E)-3,7-Dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dienone","(3E,7E)3,7Dimethyl10(propan2ylidene)cyclodeca3,7dienone",Germacron,"(3E,7E)-3,7-dimethyl-10-propan-2-yl
idenecyclodeca-3,7-dien-1-one","(3E,7E)3,7dimethyl10propan2ylidenecyclodeca3,7dien1one","Germacrone,(S)","Germacrol (obsol;)","Germacrone, analytical standard",SCHEMBL2,T2945}

> <pdid>
PD065440

> <targets>
{Antiviral,CYP2B6,CYP3A4}

> <classes>
{Immunology/Inflammation,Metabolism}

> <pubchem_cids>
{6436348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.2011   -1.5115    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4926   -3.7656    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18507

> <plate>
PLATE 007

> <well>
C11

> <supplier_cmpd_name>
Teriflunomide

> <ctcr_id>
4719

> <supplier_cmpd_id>
T3044

> <smiles>
CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide,2cyano3hydroxyN(4(trifluoromethyl)phenyl)but2enamide,"2 cyano 3 hydroxy N (4 (trifluoromethyl)phenyl)but 2 enamide",1185240-22-5,118524022
5,"1185240 22 5","Teriflunomide-E Isomer","TeriflunomideE Isomer",T3044,S4169,Teriflunomide}

> <pdid>
PD010419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54677977}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18508

> <plate>
PLATE 007

> <well>
C12

> <supplier_cmpd_name>
Alizarin

> <ctcr_id>
1202

> <supplier_cmpd_id>
T2949

> <smiles>
Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <pd_targets>
{MAOA,MAPT,BCL2,RECQL,KDM4E,ALOX15,CYP3A4,DYRK1A,ALDH1A1,HPGD,GAG-POL,MCL1,APEX1,MAPK1,HSD17B10,CYP1B1,IMPA1,ALOX12}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Ion channel","Epigenetic regulator",Oxidoreductase,"Other ion channel",Eraser,"Cytochrome P450",Kinase,Transferase,Hydrolase,"Miscellaneous ion channel","Lysine deme
thylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Bcl-2 family","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 fami
ly 1B","Cytochrome P450 3A4","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Cytochrome P450 1B1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Catecholamine turnover","B-cell lymphoma 2 (Bcl-2) protein family","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Inosi
tol phosphate turnover","1.14.11.- Histone demethylases",Lipoxygenases,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP1 family","Inositol monophosphatase",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinases (MAP kinases)","Dyrk1 subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle",Disease,"DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids",Mitotic,"I
nfectious disease","Cytokine Signaling in Immune system","Base Excision Repair","Metabolism of amino acids and derivatives","Inositol phosphate metabolism","Phase I - Functionalization of compounds","
Neurotransmitter receptors and postsynaptic signal transmission","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Mitotic G1 phase and G1/S transition","HIV Infection","Signaling by Interleukins","Resolution of Abasic Sites (AP sites)","Toll-like Receptor Cascades","Branched-chain amino acid 
catabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events",Inflammasomes,"Biosynthesis of DPA-derived SPMs","Biosynthes
is of DHA-derived SPMs","G0 and Early G1","Ethanol oxidation","HIV Life Cycle","Interleukin-4 and Interleukin-13 signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Post NMDA receptor activation events
","The NLRP1 inflammasome","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Excision Repair
","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SP
Ms","Integration of provirus","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","2-LTR circle formation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs
 are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Mordant Red 11","1,2-Dihydroxyanthraquinone","1,2Dihydroxyanthraquinone",Alizarin,72-48-0,72480,"1,2-dihydroxyanthracene-9,10-dione","1,2dihydroxyanthracene9,10dione","Alizarin Red","Alizarin B","Tu
rkey Red","1,2-Anthraquinonediol","1,2Anthraquinonediol",ALIZARINE,"1,2-Dihydroxy-9,10-anthracenedione","1,2Dihydroxy9,10anthracenedione",Alizarina,"Alizarine Red",Alizari,T2949,210850,ALIZARIN}

> <pdid>
PD002137

> <targets>
{}

> <classes>
{antimutagen}

> <pubchem_cids>
{6293}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7490    0.0000 O   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5196  -12.7469    0.0000 N   0  0
    6.5249  -14.2469    0.0000 C   0  0
    7.8265  -14.9924    0.0000 C   0  0
    9.1229  -14.2379    0.0000 O   0  0
    9.1177  -12.7379    0.0000 C   0  0
    7.8161  -11.9924    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18509

> <plate>
PLATE 007

> <well>
C13

> <supplier_cmpd_name>
Mycophenolate Mofetil

> <ctcr_id>
1425

> <supplier_cmpd_id>
T6293

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)OCCN3CCOCC3

> <pd_targets>
{ABCB11,ABCC4,IMPDH1,IMPDH2,PTS,ALDH1A1,LMNA,HPGD}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Primary active transporter",Oxidoreductase,"ATP-binding cassette","ABCB subfamily","ABCC subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","Eicosanoid turnover","ABCB subfamily","ABCC subfamily","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Hemostasis,Disease,"Cell Cycle","Metabolism of lipids","Platelet activation","signaling and aggregation","Infectious disease","Metabolism of vitamins and cofactors","Biological oxidations"
,Mitotic,"Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","SARS-CoV Infections","Metabolism of cofactors","Phase I - Functionalization of compounds","M Phase","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Bile acid and bile salt metabolism","Platelet degranulation","Potential therapeutics for SARS","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and r
egulation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of D-series resolvins","Syn
thesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{C23H31NO7,NCGC00159459-02,NCGC0015945902,ACMC-20msyz,ACMC20msyz,CHEMBL3210645,HMS3654P16,BCP12786,BCP27678,ANW-53823,ANW53823,AKOS030228217,"Mycophenolate Mofetil-d4 (deuterated)","Mycophenolate Mofe
tild4 (deuterated)",MCULE-4341497570,MCULE4341497570,AK-98658,AK98658,H944,DB-062658,DB062658,FT-0631127,FT0631127,FT-0652331,FT0652331,FT-0672560,FT0672560,Q27165305,CellCept;RS-61443;R,CellCept;RS61
443;R,T6293,T0245,S1501,"Mycophenolate Mofetil","Mycophenolate mofetil"}

> <pdid>
PD000743

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4271}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 C   0  0
   -9.0940    3.7421    0.0000 C   0  0
  -10.3919    2.9901    0.0000 O   0  0
   -9.0964    5.2421    0.0000 C   0  0
   -7.7986    5.9942    0.0000 C   0  0
   -7.8010    7.4942    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -2.6025    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18510

> <plate>
PLATE 007

> <well>
C14

> <supplier_cmpd_name>
Isosilybin

> <ctcr_id>
3395

> <supplier_cmpd_id>
T3797

> <smiles>
COc1cc(ccc1O)C2Oc3ccc(cc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EBD2217055,FT-0775412,FT0775412,FT-0775413,FT0775413,SW219354-1,SW2193541,Isosilybin,Isosilybinin,72581-71-6,72581716,"Silymarin (Silybin B)","Silymarin - Silybin B","Silymarin  Silybin B","Isosilybi
n (A + B mixture)",SCHEMBL972938,Q-100795,Q100795,HMS3651O20,BCP13563,s2358,AKOS015902478,CCG-269566,CCG269566,581I716,T6670,T3797,S2358,Silymarin}

> <pdid>
PD000541

> <targets>
{"",Others}

> <classes>
{Others}

> <pubchem_cids>
{3085830}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.1758  -10.9053    0.0000 C   0  0
    1.1762   -9.7876    0.0000 C   0  0
    2.6444  -10.0952    0.0000 C   0  0
    3.6448   -8.9775    0.0000 C   0  0
    3.1771   -7.5523    0.0000 C   0  0
    1.7090   -7.2447    0.0000 C   0  0
    0.7084   -8.3623    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6940   -6.3161    0.0000 C   0  0
   -3.6976   -7.4310    0.0000 C   0  0
   -5.1649   -7.1194    0.0000 C   0  0
   -6.1684   -8.2343    0.0000 F   0  0
   -5.6287   -5.6929    0.0000 C   0  0
   -4.6252   -4.5780    0.0000 C   0  0
   -3.1580   -4.8896    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18511

> <plate>
PLATE 007

> <well>
C15

> <supplier_cmpd_name>
IDH1-IN-1

> <ctcr_id>
11707

> <supplier_cmpd_id>
T2043

> <smiles>
Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cc(F)ccc1)C(=O)NC1CCCCC1

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DH1IN,"Mutant IDH1-IN-1","Mutant IDH1IN1",1355326-21-4,1355326214,IDH1-IN-1,IDH1IN1,MutantIDH1-IN-1,MutantIDH1IN1,SCHEMBL15118896,BCP13615,EX-A2197,EXA2197,AKOS026750325,AKOS032960453,CS-3552,CS3552,
NCGC00390604-01,NCGC0039060401,HY-12475,HY12475,B5852,T2043}

> <pdid>
PD015860

> <targets>
{"mutant IDH1 R132H"}

> <classes>
{Metabolism}

> <pubchem_cids>
{89696514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
   -2.1073    2.3361    0.0000 C   0  0
   -2.1409    0.8365    0.0000 C   0  0
   -0.8605    0.0582    0.0000 C   0  0
    0.4910    0.7090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2319    0.0231    0.0000 C   0  0
    0.2966    1.1959    0.0000 O   0  0
    1.5233    1.9761    0.0000 C   0  0
    2.6553    0.9934    0.0000 C   0  0
    4.0729    1.4836    0.0000 C   0  0
    4.3573    2.9564    0.0000 C   0  0
    3.2239    3.9390    0.0000 C   0  0
    1.8077    3.4489    0.0000 C   0  0
    0.4949    4.1745    0.0000 N   0  0
   -0.6009    3.1501    0.0000 C   0  0
   -2.0681    3.4622    0.0000 O   0  0
    0.3073    5.6610    0.0000 O   0  0
   -1.0750    6.2433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18512

> <plate>
PLATE 007

> <well>
C16

> <supplier_cmpd_name>
Humantenmine

> <ctcr_id>
12370

> <supplier_cmpd_id>
T2S0663

> <smiles>
CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Humantenmine,82354-38-9,82354389,FT-0775854,FT0775854,T2S0663}

> <pdid>
PD087282

> <targets>
{CYP450,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5318098}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020   -3.0008    0.0000 C   0  0
   -1.3030   -3.7490    0.0000 N   0  0
   -2.6020   -2.9973    0.0000 C   0  0
   -2.6000   -1.4973    0.0000 O   0  0
   -3.9030   -3.7455    0.0000 C   0  0
   -5.2020   -2.9938    0.0000 N   0  0
   -5.3353   -1.5125    0.0000 C   0  0
   -6.8015   -1.1961    0.0000 C   0  0
   -7.5555   -2.4928    0.0000 N   0  0
   -6.5553   -3.6106    0.0000 C   0  0
   -6.8629   -5.0787    0.0000 C   0  0
   -1.3050   -5.2498    0.0000 C   0  0
   -0.0080   -6.0034    0.0000 C   0  0
   -0.0121   -7.5034    0.0000 C   0  0
   -1.3132   -8.2499    0.0000 C   0  0
   -2.6102   -7.4964    0.0000 C   0  0
   -3.9112   -8.2428    0.0000 F   0  0
   -2.6061   -5.9964    0.0000 C   0  0
    1.2970   -3.7525    0.0000 C   0  0
    1.2949   -5.2525    0.0000 O   0  0
    2.5980   -3.0043    0.0000 N   0  0
    3.8969   -3.7560    0.0000 C   0  0
    5.1983   -3.0101    0.0000 C   0  0
    6.4951   -3.7640    0.0000 C   0  0
    6.4905   -5.2640    0.0000 C   0  0
    5.1891   -6.0100    0.0000 C   0  0
    3.8924   -5.2561    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18513

> <plate>
PLATE 007

> <well>
C17

> <supplier_cmpd_name>
AGI-5198

> <ctcr_id>
1047

> <supplier_cmpd_id>
T2104

> <smiles>
Cc1ccccc1C(N(C(=O)Cn2ccnc2C)c3cccc(F)c3)C(=O)NC4CCCCC4

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI519,AGI-5198,AGI5198,1355326-35-0,1355326350,IDH-C35,IDHC35,"AGI-5198(IDH C35)","AGI5198(IDH C35)",CHEMBL2180727,"AGI-5198 (IDH-C35)","AGI5198 (IDHC35)",MLS006010252,GTPL9240,SCHEMBL15118942,C27H31
FN4O2,AOB5947,DTXSID30718166,EX-A171,EXA171,QCR-214,QCR214,HMS3653K15,HMS3865J13,"AGI 5198",AMY24200,BCP07382,BDBM50400272,T2104,S7185}

> <pdid>
PD010588

> <targets>
{Dehydrogenase,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{56645356}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 55  0  0  0  0            999 V2000
    8.8145   -2.9122    0.0000 C   0  0
    7.3222   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4068    5.9800    0.0000 O   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0067    5.9672    0.0000 C   0  0
  -14.3561    5.3419    0.0000 C   0  0
  -15.3634    6.4534    0.0000 O   0  0
  -14.6175    7.7548    0.0000 C   0  0
  -16.0996    7.8819    0.0000 C   0  0
  -16.9783    6.6652    0.0000 N   0  0
  -18.4648    6.6588    0.0000 C   0  0
  -18.9050    5.2249    0.0000 N   0  0
  -17.6773    4.3631    0.0000 C   0  0
  -16.4783    5.2644    0.0000 N   0  0
  -13.1493    7.4476    0.0000 O   0  0
  -13.7278    8.9473    0.0000 C   0  0
  -12.2381    8.7717    0.0000 C   0  0
  -11.3411    9.9739    0.0000 C   0  0
  -11.9338   11.3519    0.0000 C   0  0
  -11.0369   12.5541    0.0000 Cl  0  0
  -13.4235   11.5275    0.0000 C   0  0
  -14.3205   10.3253    0.0000 C   0  0
  -15.8102   10.5009    0.0000 Cl  0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 34  1  0
 32 39  1  0
 39 29  1  0
 32 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 40  1  0
 46 47  1  0
 26 48  1  0
 48 49  2  0
 49 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18514

> <plate>
PLATE 007

> <well>
C18

> <supplier_cmpd_name>
Itraconazole

> <ctcr_id>
6413

> <supplier_cmpd_id>
T1011

> <smiles>
CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

> <pd_targets>
{MAPK1,LMNA,MAPT,CYP3A4,CYP8B1,HIF1A,ABCB1,KMT2A,MEN1,CYP51B,ABCB11,AVPR2,ABCB1A,ABCB1B,CCR4,CXCR1,FYN,CYP51A1,ERG11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor",Transporter,"Epigenetic regulator","Membrane receptor",Kinase,"Cytochrome P450",Oxidoreductase,"Primary active transpor
ter",Protease,Reader,"Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 3","ATP-binding cassette","Cysteine protease",Bromodomain,"Cytochrome P450 family 51","Peptide recep
tor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 51A","Short peptide receptor (family A GPCR)","Chemoki
ne receptor","TK protein kinase group","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 51A1","Vasopressin and oxytocin receptor","CC chemokine r
eceptor","CXC chemokine receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","ATP-binding cassette transporter family","G protein-coupled receptors","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,
"CLK families","CYP3 family",CYP5,"CYP7 and CYP8 families","ABCB subfamily","Vasopressin and oxytocin receptors","Chemokine receptors","Receptor kinases",CYP39,"CYP46 and CYP51 families","Mitogen-acti
vated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Neuronal System",Metabolism,"Cellular responses to external stimuli",Disease,"Signal Transduction","Innate Immune System",Mitotic,"Transmission across Chemical Synapses"
,"Metabolism of lipids","Biological oxidations","Cellular responses to stress","Abacavir transport and metabolism","Infectious disease","Signaling by GPCR","Toll-like Receptor Cascades","M Phase","Neu
rotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Aba
cavir transmembrane transport","Metabolism of steroids","Leishmania infection","GPCR ligand binding","HIV Infection","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Activation 
of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Host Interactions of HIV factors","MyD88 cascade initiated on plasma membrane","M
itotic Anaphase","Post NMDA receptor activation events","Biosynthesis of maresins","Endogenous sterols","Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasi
te infection","Peptide ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstre
am of NMDARs","Biosynthesis of maresin-like SPMs","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cyt
okines production","Chemokine receptors bind chemokines","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAP
K targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{itraconazole,84625-61-6,84625616,Sporanox,"Itraconazolum (Latin)",ITRAZOLE,Itraconazol,MLS000863291,SMR000058959,"R 51211",R-51211,R51211,1217512-35-0,1217512350,"Itraconazole Impurity E",SR-01000003
153,SR01000003153,252964-65-1,252964651,Itraconzaole,Itraconazole-d3,Itraconazoled3,Itraconazole-d5,Itraconazoled5,t,T1011,I6657,SAM001246679,Prestw-1139,S2476,Itraconazole,CPD000058959}

> <pdid>
PD002960

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3793}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 28  0  0  1  0            999 V2000
    2.5415    3.4323    0.0000 C   0  0
    2.3900    1.9400    0.0000 C   0  0  2  0  0  0
    1.0300    2.6800    0.0000 C   0  0
   -0.2800    1.9100    0.0000 C   0  0
   -0.2800    0.3200    0.0000 C   0  0  1  0  0  0
    1.0700   -0.4400    0.0000 C   0  0  1  0  0  0
    1.0700   -1.9900    0.0000 C   0  0
   -0.2400   -2.7600    0.0000 C   0  0
   -1.5700   -1.9900    0.0000 C   0  0  1  0  0  0
   -1.5700   -3.6700    0.0000 O   0  0
   -2.8700   -2.7600    0.0000 C   0  0  2  0  0  0
   -4.2300   -1.9900    0.0000 C   0  0
   -4.2300   -0.4400    0.0000 C   0  0
   -2.9200    0.3200    0.0000 C   0  0
   -1.5700   -0.4400    0.0000 C   0  0  2  0  0  0
   -1.5847    1.0599    0.0000 C   0  0
   -5.5256    0.3170    0.0000 C   0  0
   -6.8206    1.0740    0.0000 N   0  0
   -5.5259   -2.7455    0.0000 O   0  0
    2.3900    0.3400    0.0000 C   0  0  2  0  0  0
    3.8500   -0.1200    0.0000 C   0  0
    4.7500    1.0900    0.0000 C   0  0
    3.8000    2.3700    0.0000 C   0  0  2  0  0  0
    4.2692    3.7947    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  6
 11  9  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
 13 17  1  0
 17 18  3  0
 12 19  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18515

> <plate>
PLATE 007

> <well>
C19

> <supplier_cmpd_name>
Trilostane

> <ctcr_id>
7130

> <supplier_cmpd_id>
T1473

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=C(C[C@]35C)C#N)O)[C@@H]1CC[C@@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trilostane,13647-35-3,13647353,Modrenal,Vetoryl,Modrastane,Trilostanum,Trilostano,Win-24540,Win24540,UNII-L0FPV48Q5R,UNIIL0FPV48Q5R,"WIN 24,540",CHEBI:32260,L0FPV48Q5R,MFCD00199295,DSSTox_CID_3706,DS
SToxCID3706,DSSTox-CID-3706,"DSSTox CID 3706","(4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile","(4alpha,5alpha,17beta)3,17dihydroxy4,5epoxyandrost2ene2carbonitrile",Andr,S
1404}

> <pdid>
PD001468

> <targets>
{Dehydrogenase}

> <classes>
{}

> <pubchem_cids>
{656583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -0.0079   -6.0003    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0  1  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  1  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  1  0  0  0
   -3.9051   -5.2503    0.0000 O   0  0
   -3.9051   -8.2503    0.0000 O   0  0
   -1.3071   -9.7503    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  6
 12 17  1  6
  5 18  1  1
  4 19  1  6
  3 20  1  1
  2 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18516

> <plate>
PLATE 007

> <well>
C20

> <supplier_cmpd_name>
Rosavin

> <ctcr_id>
11790

> <supplier_cmpd_id>
T3886

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)OC/C=C/c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rosavin,Rosavidin,84954-92-7,84954927,UNII-1R72C0ROME,UNII1R72C0ROME,1R72C0ROME,Rosavins,"b-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl6-O-a-L-arabinopyranosyl-","bDGlucopyranoside, (2E)3phenyl2prope
nyl6OaLarabinopyranosyl",MEGxp0_000476,MEGxp0000476,MEGxp0-000476,"MEGxp0 000476",SCHEMBL6441835,"Rosavin, >=98 (HPLC)",ACon1_000096,ACon1000096,ACon1-000096,"ACon1 000096",CHEBI:139523,HMS3885G08,HY-
N0507,HYN0507,MFCD0342768,T3886,Rosavin}

> <pdid>
PD040078

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9823887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.1464  -19.5089    0.0000 O   0  0
    6.4491  -18.7653    0.0000 C   0  0
    7.7442  -19.5220    0.0000 O   0  0
    6.4573  -17.2645    0.0000 C   0  0
    5.1631  -16.5047    0.0000 C   0  0
    5.1730  -15.0047    0.0000 O   0  0
    3.8588  -17.2456    0.0000 O   0  0
    7.7607  -16.5204    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1065    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18517

> <plate>
PLATE 007

> <well>
C21

> <supplier_cmpd_name>
AZ-33

> <ctcr_id>
11753

> <supplier_cmpd_id>
T3175

> <smiles>
O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C

> <pd_targets>
{LDHA,LDHB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z3,AZ-33,AZ33,1370290-34-8,1370290348,"LDHA Inhibitor, 33",88N,"LDHA Inhibitor 33",CHEMBL2059811,BDBM86137,EX-A797,EXA797,AZ-33(AZ33),AZ33(AZ33),BCP16056,MFCD29913759,NSC773174,ZINC84690296,AKOS02675
1498,NSC-773174,"AZ-33;AZ 33; LDHA Inhibitor 33","AZ33;AZ 33; LDHA Inhibitor 33",DB-104096,DB104096,A13341,J-690146,J690146,Q274513,T3175}

> <pdid>
PD056462

> <targets>
{LDHA}

> <classes>
{Metabolism}

> <pubchem_cids>
{56844254}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 34  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 N   0  0
    8.8048   -4.7373    0.0000 C   0  0
   10.1533   -4.0803    0.0000 N   0  0
    9.9451   -2.5957    0.0000 C   0  0
   10.9098   -1.4470    0.0000 C   0  0
   10.3974   -0.0373    0.0000 C   0  0
    8.9203    0.2239    0.0000 C   0  0
    7.9556   -0.9247    0.0000 C   0  0
    8.4680   -2.3345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18518

> <plate>
PLATE 007

> <well>
C22

> <supplier_cmpd_name>
Galeterone

> <ctcr_id>
5036

> <supplier_cmpd_id>
T6509

> <smiles>
CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC=C4n5cnc6ccccc56

> <pd_targets>
{CYP17A1,CYP21A2,AR}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 17","Cytochrome P450 family 17A","Cytochrome P450 17A1","Transcription factor","Nuclear receptor","Cytochrome P450 family 21","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 21A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 21A2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Androgen biosynthesis","Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transc
ription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Endogenous sterols","RUNX2 reg
ulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,CYP17A1}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SCHEMBL17556245,FT-0774426,FT0774426,T6509,S2803,Galeterone}

> <pdid>
PD010565

> <targets>
{"P450 (e.g. CYP17)","Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{72962446}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.6003    5.9978    0.0000 O   0  0
    3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 11 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  6  1  0
 21 22  2  3
 22  3  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18519

> <plate>
PLATE 007

> <well>
D3

> <supplier_cmpd_name>
Norisoboldine

> <ctcr_id>
12371

> <supplier_cmpd_id>
T5S1895

> <smiles>
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Laurelliptine,(+)-Laurelliptine,(+)Laurelliptine,(+)-N-Norisoboldine,(+)NNorisoboldine,CHEMBL4091285,SCHEMBL11055620,"1,9-dihydroxy-2,10-dimethoxynoraporphine","1,9dihydroxy2,10dimethoxynoraporphine"
,FT-0686668,FT0686668,"2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1,9-diol","2,10dimethoxy5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline1,9diol",T5S1895,Norisoboldine}

> <pdid>
PD087588

> <targets>
{MAPK}

> <classes>
{MAPK}

> <pubchem_cids>
{14539910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18520

> <plate>
PLATE 007

> <well>
D4

> <supplier_cmpd_name>
3,4,5-Trimethoxycinnamic acid

> <ctcr_id>
506

> <supplier_cmpd_id>
T2983

> <smiles>
COc1cc(\C=C\C(O)=O)cc(OC)c1OC

> <pd_targets>
{HSD17B10,KDM4E,HTR2C,ALDH1A1,HTR1A,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor (family A GPCR)","Jumonji domain-containing
","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of amino acids and derivatives","Signaling by GPCR","Biological oxidations","Metabolism of lipids","Branched-chain amino acid catabolism","GPCR ligand bin
ding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPM
s","Amine ligand-binding receptors","Biosynthesis of D-series resolvins","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-TRIMETHOXYCINNAMIC ACID","3,4,5TRIMETHOXYCINNAMIC ACID",90-50-6,90506,"O-Methylsinapic acid","OMethylsinapic acid",20329-98-0,20329980,"3,4,5-Trimethoxyphenylacrylic acid","3,4,5Trimethoxyphen
ylacrylic acid","3-(3,4,5-trimethoxyphenyl)acrylic acid","3(3,4,5trimethoxyphenyl)acrylic acid","SINAPIC ACID METHYL ETHER","NSC 66175",(E)-3-(3,(E)3(3,4,5-trimethoxyphenyl)acry,5trimethoxyphenyl)acry
,T2983,290032,"3,4,5-Trimethoxycinnamic acid"}

> <pdid>
PD002061

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{735755}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -7.7914    6.0066    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18521

> <plate>
PLATE 007

> <well>
D5

> <supplier_cmpd_name>
Farrerol

> <ctcr_id>
12372

> <supplier_cmpd_id>
T6S0525

> <smiles>
CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Farrerol,24211-30-1,24211301,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one","5,7Dihydroxy2(4hydroxyphenyl)6,8dimethylchroman4one","6,8-DIMETHYL-4',5,7-TRIHYDROXYFLAVANONE","6,8DIMETHYL
4',5,7TRIHYDROXYFLAVANONE","5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one","5,7dihydroxy2(4hydroxyphenyl)6,8dimethyl2,3dihydrochromen4one","Farrerol,(S)","EINECS 246-080-2","
EINECS 2460802",SCHEMBL928045,T6S0525}

> <pdid>
PD039545

> <targets>
{Akt,p38,ERK}

> <classes>
{"PI3K/Akt/mTOR signaling",MAPK}

> <pubchem_cids>
{91144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18522

> <plate>
PLATE 007

> <well>
D6

> <supplier_cmpd_name>
Methyl eugenol

> <ctcr_id>
12373

> <supplier_cmpd_id>
T3S2259

> <smiles>
COC1=C(C=C(C=C1)CC=C)OC

> <pd_targets>
{ALDH1A1,LOX1.3,LOX1.1,AMPC,PPARD,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 g
roup C member 2","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","RNA Polymerase II Transcription","Phase I
 - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Generic Transcription Pathway","Ethanol oxidation","Pyruvate metabolism","Regulation of c
holesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)","MECP2 regulates t
ranscription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl eugenol",METHYLEUGENOL,93-15-2,93152,"4-Allyl-1,2-dimethoxybenzene","4Allyl1,2dimethoxybenzene",4-Allylveratrole,4Allylveratrole,"Eugenol methyl ether",O-Methyleugenol,OMethyleugenol,"Eugenyl
 methyl ether","3,4-Dimethoxyallylbenzene","3,4Dimethoxyallylbenzene","Methyl eugenol ether","1,2-Dimethoxy-4-(2-propenyl)benzene","1,2Dimethoxy4(2propenyl)benzene",T3S2259}

> <pdid>
PD098326

> <targets>
{GABAA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{7127}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    9.4354   -7.1382    0.0000 C   0  0
    9.0116   -5.6993    0.0000 C   0  0
    7.5536   -5.3469    0.0000 C   0  0
    7.1297   -3.9080    0.0000 C   0  0
    8.1609   -2.8260    0.0000 C   0  0
    9.6219   -3.1739    0.0000 C   0  0
   10.0458   -4.6128    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 N   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.7025    2.4282    0.0000 C   0  0
   10.1936    2.5911    0.0000 C   0  0
    7.8162    3.6384    0.0000 C   0  0
    9.3071    3.8009    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 17  1  0
 35 30  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18523

> <plate>
PLATE 007

> <well>
D7

> <supplier_cmpd_name>
Doramapimod

> <ctcr_id>
2076

> <supplier_cmpd_id>
T6277

> <smiles>
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C

> <pd_targets>
{MAPK11,LCK,EGFR,MAPK9,MAPK14,MAPK10,EPHB1,MKNK2,EPHA8,ABL1,KIT,MAP4K4,EPHA5,TNIK,TEK,FLT3,FLT4,PDGFRB,MAPK12,NTRK1,MAPK13,BRAF,CIT,TIE1,CDK19,CDK8,EPHA3,KDR,FGFR1,CDK5,CDC42BPG,EPHA4,YES1,CDC42BPB,CD
C42BPA,PTK2,TNF,PTK2B,NTRK2,MKNK1,PRKCD,EPHB2,RET,PRKCB,FLT1,ANKK1,TTK,EPHA1,MAPK8,DDR2,LTK,LYN,EPHA6,MINK1,FGFR2,FGR,RAF1,FYN,FRK,EPHA7,ACVR1B,GSK3B,RIPK2,EPHA2,MAP3K20,BLK,DDR1,HCK,CDK7,CDK13,CAMK2B
,MUSK,NTRK3,TYRO3,NLK,MAPK1,EPHB3,EPHB4,FER,PDGFRA,STK10,MERTK,CSF1R,SLK,SRC,FGFR4,HTR2A,ABL2,MAPK15,MAP3K7,MARK2,CHEK2,TAB1,PRKD2,ABCB1,HSPB1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Membrane receptor",Transporter,"Other cytosolic protein",Kinase,"Family A G protein-coupled receptor","Primary active transporter","Protein Kinase","Small molecule receptor
 (family A GPCR)","ATP-binding cassette","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","TKL protein kinase group","AGC protein kinase gro
up","Other protein kinase group","Monoamine receptor","ABCB subfamily","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Tyrosine protein ki
nase Eph family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","Tyrosine protein kinase Tie family"
,"Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Trk family","TKL protein kinase RAF family","AGC protein kinase DMPK family","CMGC protein kinase CDK family","Tyrosine protein kinase 
FGFR family","Tyrosine protein kinase Fak family","AGC protein kinase PKC family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK family","Other protein kinase TTK family","Tyrosine prot
ein kinase DDR family","Tyrosine protein kinase Alk family","TKL protein kinase STKR family","CMGC protein kinase GSK family","TKL protein kinase MLK family","CAMK protein kinase CAMK2 family","Tyrosi
ne protein kinase Musk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Fer family","Serotonin receptor","CAMK protein kinase CAMK1 family","CAMK protein kinase RAD53 family","CAM
K protein kinase PKD family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase MSN subfamily","AGC protein kinase CRIK sub
family","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC alpha subfamily","
Tyrosine protein kinase SrcA","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinas
e ERK1","STE protein kinase SLK subfamily","TKL protein kinase TAK1 subfamily","CAMK protein kinase MARK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Re
ceptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","5-Hydroxytryptamine 
receptors","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","STE20 family","TKL: Tyrosine kinase-like","DMPK fa
mily","Cyclin-dependent kinase (CDK) family","Protein kinase C (PKC) family","Other protein kinases","Glycogen synthase kinase (GSK) family","CAMK2 family","CAMK-like (CAMKL) family","Protein kinase D
 (PKD) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","JNK subfamily","MKN subfamily","MSN subfamily","RAF family","Other DMPK family kinases","CDK8
 subfamily","CDK5 subfamily","GEK subfamily","Delta subfamily","Alpha subfamily","Receptor interacting protein kinase (RIPK) family","TTK family","Receptor serine/threonine kinase (RSTK) family","GSK 
subfamily","Mixed Lineage Kinase (MLK) family","CDK7 subfamily","CRK7 subfamily","nmo subfamily","ERK subfamily","SLK subfamily","Erk7 subfamily","MARK subfamily","CHK1 subfamily","Src family","Type I
 RTKs: ErbB (epidermal growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiop
oietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor fami
ly","Fak family","Type XIV RTKs: RET","Type XVI RTKs: DDR (collagen receptor) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","MLK s
ubfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family","TAK1 subfamily"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction","Developmental Biology","Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)","Cell Cycle","Extracellular matrix organiza
tion","Neuronal System",Hemostasis,"Innate Immune System","Infectious disease","Signaling by GPCR","Nervous system development","Diseases of signal transduction by growth factor receptors and second m
essengers","Cellular responses to stress","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Signaling by Rho GTPases","Metabolis
m of lipids","RNA Polymerase II Transcription","Cytokine Signaling in Immune system",Mitotic,"Non-integrin membrane-ECM interactions","Signaling by NODAL","Transmission across Chemical Synapses","ECM 
proteoglycans","Signaling by WNT","Cell surface interactions at the vascular wall","Abacavir transport and metabolism","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","HIV Infection","G
PCR downstream signalling","Axon guidance","Leishmania infection","Signaling by KIT in disease","Cellular Senescence","MAPK1/MAPK3 signaling","Signaling by Insulin receptor","Signaling by VEGF","PIP3 
activates AKT signaling","Signaling by NTRKs","RHO GTPase Effectors","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Signaling by FGFR in disease","Generic Transcription
 Pathway","Signaling by Interleukins","Signaling by FGFR","DAG and IP3 signaling","M Phase","Regulation of signaling by NODAL","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal
 transmission","Beta-catenin independent WNT signaling","Signaling by SCF-KIT","Signaling by PDGFR in disease","Neutrophil degranulation","GPCR ligand binding","Sphingolipid metabolism","Abacavir tran
smembrane transport","ESR-mediated signaling","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","G alpha (q) signalling events","EPH-Ephrin signaling","Parasite infection","Drug
 resistance of KIT mutants","Oxidative Stress Induced Senescence","RAF/MAP kinase cascade","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AK
T network","Signaling by NTRK1 (TRKA)","RHO GTPases activate CIT","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in
 disease","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Interleukin-10 signaling","Interleukin-2 family signaling","Signaling by FGFR4","CaM pathway","RET signaling",
"Mitotic Prophase","Signaling by FGFR2 in disease","PTEN Regulation","SARS-CoV-1 Infection","Transcriptional regulation by RUNX1","HIV Life Cycle","Activation of NMDA receptors and postsynaptic events
","Signaling by NTRK3 (TRKC)","Ca2+ pathway","Drug resistance of PDGFR mutants","Transcriptional Regulation by VENTX","Class A/1 (Rhodopsin-like receptors)","Signaling by ROBO receptors","Toll Like Re
ceptor 4 (TLR4) Cascade","Sphingolipid de novo biosynthesis","Extra-nuclear estrogen signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogene
sis","Gastrin-CREB signalling pathway via PKC and MAPK","EPHB-mediated forward signaling","EPHA-mediated growth cone collapse","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","IRS-mediated
 signalling","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","VEG
FR2 mediated cell proliferation","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-2 signaling","Activa
tion of TRKA receptors","Negative regulation of FGFR4 signaling","Calmodulin induced events","Nuclear Envelope Breakdown","FGFR2 mutant receptor activation","Negative regulation of MAPK pathway","Regu
lation of PTEN stability and activity","SARS-CoV-1 Genome Replication and Transcription","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","TP53 Regulat
es Transcription of DNA Repair Genes","Post NMDA receptor activation events","Activated NTRK3 signals through PI3K","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","Amine 
ligand-binding receptors","Role of ABL in ROBO-SLIT signaling","MyD88-independent TLR4 cascade","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to cl
athrin adapters","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","PI3K Cascade","Signalling to RAS","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","
Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis","NGF-independant TRKA activation","Spry regulation of FGF signaling","Depolymerisation of the Nuclear Lamina","Act
ivated point mutants of FGFR2","Negative feedback regulation of MAPK pathway","Nef and signal transduction","Replication of the SARS-CoV-1 genome","Transcription of the HIV genome","CREB1 phosphorylat
ion through NMDA receptor-mediated activation of RAS signaling","FRS-mediated FGFR4 signaling","Serotonin receptors","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Expression and Degradati
on","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","HIV Transcripti
on Elongation","Ras activation upon Ca2+ influx through NMDA receptor","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Regulation of TP53 Degradation","Activation of the AP-1 family of
 transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{MAPK11,MAPK12,MAPK13,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Doramapimod,285983-48-4,285983484,"285983 48 4","BIRB 796",BIRB-796,BIRB796,"BIRB 796 (Doramapimod)",UNII-HO1A8B3YVV,UNIIHO1A8B3YVV,"UNII HO1A8B3YVV",HO1A8B3YVV,"BIRB-796 BS","BIRB796 BS","BIRB 796 B
S",CHEMBL103667,CHEBI:40953,C31,T6277,S1574}

> <pdid>
PD003343

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{156422}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8983   -0.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.4481    0.0574    0.0000 C   0  0
   -5.9346   -0.1433    0.0000 C   0  0
   -6.8516    1.0438    0.0000 C   0  0
   -6.2821    2.4315    0.0000 C   0  0
   -4.7956    2.6321    0.0000 C   0  0
   -7.1996    3.6191    0.0000 C   0  0
   -6.6279    5.0060    0.0000 C   0  0
   -7.5430    6.1945    0.0000 C   0  0
   -9.0299    5.9962    0.0000 C   0  0
   -9.6016    4.6094    0.0000 C   0  0
   -8.6865    3.4209    0.0000 C   0  0
   -9.2586    2.0334    0.0000 C   0  0
   -9.8303    0.6467    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18524

> <plate>
PLATE 007

> <well>
D8

> <supplier_cmpd_name>
NS 11394

> <ctcr_id>
12374

> <supplier_cmpd_id>
T2067

> <smiles>
CC(C)(O)c1cc2c(cc1)n(cn2)c1cccc(c1)c1ccccc1C#N

> <pd_targets>
{GABRA3,GABRB3,GABRG2,GABRA5,GABRA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"GABA receptor agonist"}

> <synonyms>
{951650-22-9,951650229,"NS 11394",NS11394,NS-11394,UNII-1PTH9FK74J,UNII1PTH9FK74J,1PTH9FK74J,CHEMBL4476044,2-(3-(5-(2-hydroxypropan-2-yl)benzimidazol-1-yl)phenyl)benzonitrile,2(3(5(2hydroxypropan2yl)b
enzimidazol1yl)phenyl)benzonitrile,C23H19N3O,SCHEMBL1668456,AOB5038,DTXSID60587781,BCP23679,EX-A4543,EXA4543,3937AH,BDBM50526865,MFCD14635,T2067}

> <pdid>
PD013032

> <targets>
{GABAA}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{16747643}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.3028   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    7.5955    2.7333    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  2  0
 20  6  1  0
  5 21  2  0
 21 22  1  0
 22  3  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18525

> <plate>
PLATE 007

> <well>
D9

> <supplier_cmpd_name>
TAK-715

> <ctcr_id>
4971

> <supplier_cmpd_id>
T6150

> <smiles>
CCc1sc(c2ccnc(NC(=O)c3ccccc3)c2)c(n1)c4cccc(C)c4

> <pd_targets>
{MAPK9,MAPK11,SLK,MAPK14,KDR,CSNK1D,EGFR,PRKD3,CSNK1A1,MAP4K5,ALK,MAP4K4,CSNK1G3,MAP3K20,CSNK1G1,MAPK8,IKBKB,CSNK1G2,FRK,MINK1,PTK6,FLT4,ERBB4,PRKD2,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","CAMK protein kinase group","TKL protein kinase group","Othe
r protein kinase group","CMGC protein kinase MAPK family","STE protein kinase STE20 family","Tyrosine protein kinase VEGFR family","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family"
,"CAMK protein kinase PKD family","TKL protein kinase STKR family","TKL protein kinase MLK family","Other protein kinase IKK family","Tyrosine protein kinase Src family","CMGC protein kinase JNK subfa
mily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","STE protein kinase KHS subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","CK1 prote
in kinase CK1-g","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases",
"CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","Mitogen-activated protein kinases (MAP kinases)","STE20 family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Prote
in kinase D (PKD) family","TKL: Tyrosine kinase-like","Other protein kinases","JNK subfamily","p38 subfamily","SLK subfamily","Receptor tyrosine kinases (RTKs)","KHS subfamily","MSN subfamily","Mixed 
Lineage Kinase (MLK) family","IKK family","Non-receptor tyrosine kinases (nRTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor)
 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","MLK subfamily","Src family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle",Metabolism,Disease,"Cellular responses to external stimuli","Neuronal System","Innate Immune System","Signaling by Receptor Tyrosine Kinases",Mitoti
c,"Signaling by GPCR","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Intracellular signaling by second messen
gers","Transmission across Chemical Synapses","Toll-like Receptor Cascades","Signaling by VEGF","Mitotic G2-G2/M phases","GPCR downstream signalling","Sphingolipid metabolism","Signaling by WNT in can
cer","Cellular Senescence","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Toll Like Receptor 5 (TLR5) Cascade"
,"VEGFA-VEGFR2 Pathway","G2/M Transition","G alpha (q) signalling events","Sphingolipid de novo biosynthesis","Signaling by AMER1 mutants","Oxidative Stress Induced Senescence","Toll Like Receptor 4 (
TLR4) Cascade","PTEN Regulation","G1 Phase","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","VEGFR2 mediated cel
l proliferation","Centrosome maturation","Gastrin-CREB signalling pathway via PKC and MAPK","Truncations of AMER1 destabilize the destruction complex","MyD88-independent TLR4 cascade","Regulation of P
TEN stability and activity","Cyclin D associated events in G1","VEGF binds to VEGFR leading to receptor dimerization","Post NMDA receptor activation events","MAP kinase activation","Loss of proteins r
equired for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","TRIF(TICAM1)-mediated TLR4 signaling","Long-term potentiation","MAPK targets/ Nuclear events med
iated by MAP kinases","Loss of Nlp from mitotic centrosomes","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{AK71,TAK-715,TAK715,303162-79-0,303162790,"TAK 715",N-(4-(2-ethyl-4-(m-tolyl)thiazol-5-yl)pyridin-2-yl)benzamide,N(4(2ethyl4(mtolyl)thiazol5yl)pyridin2yl)benzamide,UNII-WE92U03C5Z,UNIIWE92U03C5Z,"Ben
zamide, N-(4-(2-ethyl-4-(3-methylphenyl)-5-thiazolyl)-2-pyridinyl)-","Benzamide, N(4(2ethyl4(3methylphenyl)5thiazolyl)2pyridinyl)",N-(4-(2-ethyl-4-(3-methylphenyl)-1,N(4(2ethyl4(3methylphenyl)1,3-thia
zol-5-yl)pyridin-2,3thiazol5yl)pyridin2,T6150,SY-TAK-715,S2928}

> <pdid>
PD010510

> <targets>
{"p38 MAPK","Casein Kinase"}

> <classes>
{MAPK,Cell Cycle/DNA Damage,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{9952773}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.0362    9.1792    0.0000 C   0  0
    2.1364    7.6825    0.0000 N   0  0
    0.8902    6.8462    0.0000 C   0  0
   -0.4563    7.5073    0.0000 O   0  0
    0.9904    5.3487    0.0000 C   0  0
    2.3380    4.6899    0.0000 C   0  0
    2.4412    3.1934    0.0000 C   0  0
    1.2001    2.3589    0.0000 C   0  0
   -0.1507    3.0146    0.0000 C   0  0
   -0.2539    4.5110    0.0000 C   0  0
   -1.6015    5.1698    0.0000 F   0  0
    1.2045    0.8582    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.4225    0.4760    0.0000 S   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 C   0  0
    2.8382   -2.6444    0.0000 O   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
   -0.4355   -2.6408    0.0000 C   0  0
    0.0590   -4.0515    0.0000 C   0  0
   -0.9195   -5.1884    0.0000 N   0  0
   -2.3934   -4.9094    0.0000 C   0  0
   -3.3724   -6.0469    0.0000 C   0  0
   -4.3509   -7.1837    0.0000 N   0  0
   -2.8887   -3.4935    0.0000 C   0  0
   -1.9101   -2.3566    0.0000 C   0  0
   -4.3633   -3.2144    0.0000 C   0  0
   -5.3425   -4.3506    0.0000 F   0  0
   -4.8581   -1.7983    0.0000 F   0  0
   -5.8370   -2.9347    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18526

> <plate>
PLATE 007

> <well>
D10

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
T2339

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4cnc(C#N)c(c4)C(F)(F)F

> <pd_targets>
{AR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hor
mone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{ARN-509,ARN509,"ARN 509",apalutamide,956104-40-8,956104408,"956104 40 8",Erleada,JNJ-56021927,JNJ56021927,"JNJ 56021927","Apalutamide (ARN-509)","Apalutamide (ARN509)","Apalutamide (ARN 509)",UNII-4T
36H88UA7,UNII4T36H88UA7,"UNII 4T36H88UA7",4T36H88UA7,"956104-40-8 (free base)","956104408 (free base)","956104 40 8 (free base)","Apalutamide (INN)",AR509,ApalutamideARN509,"Erleada (TN)",Tube705,"Apa
lutamide (JAN/IN",T2339,S2840,Apalutamide}

> <pdid>
PD010552

> <targets>
{Androgen Receptor,Adrenergic Receptor}

> <classes>
{Endocrinology & Hormones,Others}

> <pubchem_cids>
{24872560}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -7.7884    1.5180    0.0000 F   0  0
   -5.2059   -2.9909    0.0000 F   0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1923    6.0070    0.0000 C   0  0
    5.1902    7.5079    0.0000 C   0  0
    6.4876    8.2605    0.0000 O   0  0
    2.5946    6.0048    0.0000 C   0  0
    2.5941    7.5056    0.0000 C   0  0
    1.2953    8.2560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18527

> <plate>
PLATE 007

> <well>
D11

> <supplier_cmpd_name>
Pamapimod

> <ctcr_id>
12375

> <supplier_cmpd_id>
T6927

> <smiles>
Cn1c2nc(ncc2cc(c1=O)Oc1c(cc(cc1)F)F)NC(CCO)CCO

> <pd_targets>
{MAPK10,MAPK14,NLK,CSNK1E,MAPK8,MAPK11,RPS6KA3,MAPK9,RPS6KA4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","CK1 protein kinase CK1 family","AGC protein kinase 
RSK family","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily","AGC protein kinase RSK subfamily","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Casei
n kinase 1 (CK1) family","RSK family","JNK subfamily","p38 subfamily","nmo subfamily","RSK subfamily","MSK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle","Developmental Biology","Innate Immune System","Signaling by WNT",Mitotic,"Nervous system development","Toll-like Receptor Cascades","Beta-catenin i
ndependent WNT signaling","Mitotic G2-G2/M phases","Axon guidance","Toll Like Receptor 5 (TLR5) Cascade","Ca2+ pathway","G2/M Transition","L1CAM interactions","MyD88 cascade initiated on plasma membra
ne","Centrosome maturation","Recycling pathway of L1","MAP kinase activation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events medi
ated by MAP kinases","Loss of Nlp from mitotic centrosomes","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pamapimod,449811-01-2,449811012,"RO 4402257",Ro4402257,UNII-8S2C9V11K4,UNII8S2C9V11K4,"Pamapimod (R-1503, Ro4402257)","Pamapimod (R1503, Ro4402257)",CHEMBL1090089,R1503,CHEBI:90685,8S2C9V11K4,Ro-4402
257,"Pamapimod (USAN:INN)",R-1503,PamapimodR-1503,PamapimodR1503,"Pamapimod (INN/USAN)","R 1503",GTPL9915,SCHEMBL3636,T6927}

> <pdid>
PD043657

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â}

> <classes>
{MAPK}

> <pubchem_cids>
{16220188}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.3031   -3.1008    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.3959    2.2452    0.0000 C   0  0
   -0.1471    3.0778    0.0000 O   0  0
   -0.2429    4.5755    0.0000 S   0  0
   -1.5873    5.2407    0.0000 N   0  0
    1.0052    5.4077    0.0000 O   0  0
   -0.3392    6.0724    0.0000 O   0  0
   -2.7117    1.2364    0.0000 O   0  0
   -3.6011    0.0285    0.0000 C   0  0
   -4.3232    1.3433    0.0000 C   0  0
   -4.3401   -1.2768    0.0000 C   0  0
   -2.7272   -1.1906    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 19  1  6
 20  8  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  1
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18528

> <plate>
PLATE 007

> <well>
D12

> <supplier_cmpd_name>
Topiramate

> <ctcr_id>
2215

> <supplier_cmpd_id>
T0675

> <smiles>
CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1

> <pd_targets>
{MTCA2,CA2,CA4,CA9,CA12,CA7,CA5A,CA1,CA5B,CA14,CA13,CA6,CYNT,CA15,MTCA1,NCE103,SCN2A,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GAB
RB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIA1,GRIA2,GRIA3,GRIA4,CA3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,"Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","GABA-A receptor","Ionotropic glutamate receptor","Kainate receptor","AMPA receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Voltage-gated ion channels","Ligand-gated ion channels","Voltage-gated sodium channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Immune System","Developmental Biology","Neuronal System","O2/CO2 exchange in erythrocytes","Cellular responses to s
tress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Nervous system development","Transmission across Chemical Synapses","Erythrocytes take up carbon dioxide and rele
ase oxygen","Cellular response to hypoxia","Signaling by Interleukins","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-induc
ible Factor","Interleukin-12 family signaling","L1CAM interactions","GABA receptor activation","Interleukin-12 signaling","Interaction between L1 and Ankyrins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA7,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIA1,GRIA2,GRIA3,GRIA4,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,SCN10A,SCN11A,SC
N1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"carbonic anhydrase inhibitor","glutamate receptor antagonist","kainate receptor antagonist"}

> <synonyms>
{97240-79-4,97240794,Topamax,Epitomax,"Topamax Sprinkle",Tipiramate,Topiramatum,McN-4853,McN4853,Tipiramato,Topiramato,"McN 4853",C12H21NO8S,RWJ-17021-000,RWJ17021000,RWJ-17021,RWJ17021,"2,3:4,5-Bis-O
-(1-methylethylidene)-beta-D-fructopyranose sulfamate","2,3:4,5BisO(1methylethylidene)betaDfructopyranose sulfamate",2,3:4,5-Di-O-i,5DiOi,T0675,SAM001246601,1505801,Prestw-1493,Topiramate,CPD000466325
,TOPIRAMATE}

> <pdid>
PD000722

> <targets>
{Calcium Channel,Carbonic Anhydrase,GABA Receptor,iGluR,Potassium Channel,Sodium Channel}

> <classes>
{antimigraine,GABA-A agonist,AMP/kinate glutamate receptor antagonist,anticonvulsant,carbonic anhydrase inhibitor,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5284627}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -2.5983    3.0004    0.0000 O   0  0
   -0.0005    3.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 28 29  1  0
 10 30  1  0
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18529

> <plate>
PLATE 007

> <well>
D13

> <supplier_cmpd_name>
Asiatic acid

> <ctcr_id>
6690

> <supplier_cmpd_id>
T2827

> <smiles>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

> <pd_targets>
{PYGM,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Glycogen br
eakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone biosynthesis"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{464-92-6,464926,"Esculentic acid","2,24-Dihydroxyursolic acid","2,24Dihydroxyursolic acid",NSC-166063,NSC166063,103974-74-9,103974749,143839-02-5,143839025,"2,3,24-Trihydroxy-12-ursen-28-oic acid","2
,3,24Trihydroxy12ursen28oic acid","Esculentic acid (Diplazium)",SCHEMBL136639,89786-83-4,89786834,BBL009967,STK801367,AKOS005613009,AC-6027,AC6027,M,S2266,"Asiatic Acid"}

> <pdid>
PD000579

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{296191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    6.3990    1.1180    0.0000 Cl  0  0
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 O   0  0
   -5.2082    5.9953    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 18 26  2  0
 26 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18530

> <plate>
PLATE 007

> <well>
D14

> <supplier_cmpd_name>
SSD114 hydrochloride

> <ctcr_id>
12376

> <supplier_cmpd_id>
T4522

> <smiles>
Cl.FC(F)(F)c1ccc(cc1)c3cc(OC)nc(NC2CCCCC2)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SSD114 HCl","SSD114 hydrochloride","SSD114 (hydrochloride)",2319790-02-6,2319790026,SSD114HCl,SSD-114,SSD114,BCP30137,EX-A3235,EXA3235,CS-8202,CS8202,HY-103668A,HY103668A,T4522}

> <pdid>
PD098442

> <targets>
{GABAB}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{131839612}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
  5 14  1  0
 14 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18531

> <plate>
PLATE 007

> <well>
D15

> <supplier_cmpd_name>
Isofraxidin

> <ctcr_id>
12377

> <supplier_cmpd_id>
T5S0045

> <smiles>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isofraxidin,486-21-5,486215,Phytodolor,"7-hydroxy-6,8-dimethoxychromen-2-one","7hydroxy6,8dimethoxychromen2one","7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one","7Hydroxy6,8dimethoxy2H1benzopyran2one"
,"2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-","2H1Benzopyran2one, 7hydroxy6,8dimethoxy",UNII-304915F056,UNII304915F056,"6,8-dimethoxy-7-hydroxycoumarin","6,8dimethoxy7hydroxycoumarin",CHEBI:81121
,NSC-324637,NSC324637,3,T5S0045}

> <pdid>
PD087672

> <targets>
{p38,ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{5318565}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   16.8691   10.2322    0.0000 C   0  0
   15.4464    9.7570    0.0000 N   0  0
   15.1454    8.2867    0.0000 C   0  0
   16.2680    7.2918    0.0000 O   0  0
   13.7219    7.8112    0.0000 C   0  0
   13.4190    6.3421    0.0000 C   0  0
   11.9952    5.8698    0.0000 C   0  0
   11.6892    4.4005    0.0000 O   0  0
   10.2640    3.9300    0.0000 C   0  0
    9.9560    2.4620    0.0000 C   0  0
    8.5307    1.9947    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 N   0  0
    5.6819    1.0557    0.0000 C   0  0
    6.8010    0.0568    0.0000 O   0  0
    4.2567    0.5852    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 C   0  0
    3.9242   -5.8772    0.0000 C   0  0
    5.4155   -6.0369    0.0000 C   0  0
    7.7213    4.4634    0.0000 C   0  0
    6.6039    5.4642    0.0000 F   0  0
    9.1466    4.9307    0.0000 C   0  0
   10.8744    6.8668    0.0000 C   0  0
   11.1773    8.3359    0.0000 C   0  0
   12.6010    8.8081    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 25  1  0
 30 31  2  0
 31 22  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  2  0
 38  9  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18532

> <plate>
PLATE 007

> <well>
D16

> <supplier_cmpd_name>
DCC-2036

> <ctcr_id>
6197

> <supplier_cmpd_id>
T2640

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1

> <pd_targets>
{YES1,ABL1,FLT3,TEK,KDR,LYN,BCR,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR famil
y","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR family","Atypical protein kinase BCR family","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)
","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second mes
sengers","Leishmania infection","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by FGFR in disease","Signaling by NTRKs","Leishmania parasite growth and survival
","Parasite infection","Insulin receptor signalling cascade","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Anti-inflammatory response fav
ouring Leishmania parasite infection","Leishmania phagocytosis","IRS-mediated signalling","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","Signalling to ERKs","FCGR3A-mediated 
IL10 synthesis","FCGR3A-mediated phagocytosis","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{ABL1,BCR,FGR,FLT3,HCK,LYN,SRC}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","TIE tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"DCC-2036 (Rebastinib)","DCC2036 (Rebastinib)","DCC 2036",REBASTINIB,DCC-2036,DCC2036,1020172-07-9,1020172079,CHEBI:62166,UNII-75017Q6I97,UNII75017Q6I97,DP-1919,DP1919,75017Q6I97,"Rebastinib (USAN:IN
N)",3qri,3qrj,"Rebastinib (USAN)","DP 1919",Rebastinib/DCC-2036,Rebastinib/DCC2036,"DCC-2036; Rebastinib","DCC2036; Rebastinib",Rebastinib(DCC-2036),Rebastinib(DCC2036),cc-606,cc606,T2640,S2634}

> <pdid>
PD010907

> <targets>
{Bcr-Abl,Apoptosis,FLT3,Src}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25066467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
    1.2863    8.2560    0.0000 O   0  0
   -1.3123    8.2482    0.0000 N   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -2.6198   10.4955    0.0000 C   0  0
   -2.6252   11.9955    0.0000 C   0  0
   -3.9214   11.2409    0.0000 C   0  0
   -3.9163    9.7412    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
  3 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18533

> <plate>
PLATE 007

> <well>
D17

> <supplier_cmpd_name>
Losmapimod

> <ctcr_id>
11418

> <supplier_cmpd_id>
T2277

> <smiles>
Fc1c(c(c2ncc(cc2)C(=O)NCC(C)(C)C)cc(c1)C(=O)NC1CC1)C

> <pd_targets>
{MAPK14,CYP2C9,MAPK11,MAPK13,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","CMGC protein kinase group","Cytochrome P450 family 2C","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CMGC prote
in kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","p38 subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Innate Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Phase I - Functionalization of 
compounds","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane",Xenobiotic
s,"Signalling to ERKs","MAP kinase activation","CYP2E1 reactions","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Losmapimod,585543-15-3,585543153,GSK-AHAB,GSKAHAB,GW856553,GW856553X,"Losmapimod (GW856553X)",GW-856553,UNII-F2DQF16BXE,UNIIF2DQF16BXE,F2DQF16BXE,GSK-AHAB;GW856553X;SB856553,GSKAHAB;GW856553X;SB85655
3,"Losmapimod (USAN:INN)","GW 856553X","SB 856553","Losmapimod (USAN/INN)",GTPL7835,SCHEMBL107040,T2277}

> <pdid>
PD010391

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{11552706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -1.3661   -6.1662    0.0000 O   0  0
    0.0736   -5.7424    0.0000 C   0  0
    1.1606   -6.7761    0.0000 F   0  0
    0.4258   -4.2843    0.0000 F   0  0
    1.5123   -5.3181    0.0000 F   0  0
   -2.0990   -3.6745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 10  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  2  0
 29 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18534

> <plate>
PLATE 007

> <well>
D18

> <supplier_cmpd_name>
SGI-1776 free base

> <ctcr_id>
862

> <supplier_cmpd_id>
T3078

> <smiles>
CN1CCC(CC1)CNc2ccc3ncc(n3n2)c4cccc(OC(F)(F)F)c4

> <pd_targets>
{PIM2,PIM1,KCNH2,PIM3,YES1,FLT3,HASPIN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","TK protein kinase group","Other protein ki
nase group","CAMK protein kinase PIM family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Other protein kinase Haspin family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","Receptor kinases"
,"PIM family","Voltage-gated potassium channels","TK: Tyrosine kinase","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Haspin family","Src family","
Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Signaling by Receptor 
Tyrosine Kinases","FLT3 signaling in disease","Phase 3 - rapid repolarisation","Leishmania infection","Signaling by Insulin receptor","Signaling by FLT3 ITD and TKD mutants","Leishmania parasite growt
h and survival","Insulin receptor signalling cascade","STAT5 activation downstream of FLT3 ITD mutants","Anti-inflammatory response favouring Leishmania parasite infection","IRS-mediated signalling","
FCGR3A-mediated IL10 synthesis","PI3K Cascade"}

> <broad_targets>
{FLT3,PIM1,PIM2,PIM3}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{SGI-1776,SGI1776,1025065-69-3,1025065693,"SGI-1776 free base","SGI1776 free base","SGI 1776",UNII-72AUA0603W,UNII72AUA0603W,CHEMBL1952329,72AUA0603W,CHEMBL1952141,"SGI 1776 free base",cc-574,cc574,ML
S006011076,SCHEMBL102498,GTPL8784,CHEBI:95061,AOB2259,DTXSID10647329,QCR-216,QCR216,HMS3655P08,HMS3672I15,HMS,T3078,S2198}

> <pdid>
PD010831

> <targets>
{Pim,Apoptosis,Autophagy}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,JAK/STAT Signaling}

> <pubchem_cids>
{24795070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Br  0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0946   -3.7540    0.0000 C   0  0
   -9.0923   -5.2541    0.0000 C   0  0
  -10.3902   -6.0061    0.0000 C   0  0
  -11.6904   -5.2581    0.0000 C   0  0
  -12.9883   -6.0102    0.0000 F   0  0
  -11.6927   -3.7581    0.0000 C   0  0
  -10.3949   -3.0061    0.0000 C   0  0
  -10.3973   -1.5061    0.0000 F   0  0
   -3.9015    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 13 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18535

> <plate>
PLATE 007

> <well>
D19

> <supplier_cmpd_name>
PH797804

> <ctcr_id>
6015

> <supplier_cmpd_id>
T1974

> <smiles>
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C

> <pd_targets>
{MAPK14,MAPK11,ROCK2,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","CMGC protein kinase p38 subfamily","AGC prote
in kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","DMPK family","p38 subfamily"
,"Rho kinase"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Axon guidance
","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Signal
ling to ERKs","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{PH-797804,PH797804,586379-66-0,586379660,"PH 797804",UNII-SI09I1V827,UNIISI09I1V827,UNII-GEL7GRJ3R6,UNIIGEL7GRJ3R6,GEL7GRJ3R6,CHEMBL1088751,CHEBI:82715,SI09I1V827,PHA-797804,PHA797804,1358027-80-1,13
58027801,3hll,Kinome_3761,Kinome3761,Kinome-3761,"Kinome 3761",cc-53,cc53,MLS006011016,C22H19BrF2N2O3,"rac-PH 797804","racPH 797804",GTPL7818,SCHEMBL2015676,DTXSID70207,T1974,S2726}

> <pdid>
PD004869

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{22049997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    9.0651   -3.8660    0.0000 N   0  0
   10.0641   -2.7460    0.0000 C   0  0
   11.5338   -3.0502    0.0000 C   0  0
   12.5339   -1.9322    0.0000 C   0  0
   14.0021   -2.2392    0.0000 N   0  0
   14.4704   -3.6642    0.0000 C   0  0
   13.4704   -4.7823    0.0000 C   0  0
   12.0021   -4.4753    0.0000 C   0  0
   15.9394   -3.9714    0.0000 C   0  0
   16.9401   -2.8540    0.0000 F   0  0
   16.4072   -5.3966    0.0000 F   0  0
   17.4075   -4.2791    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17  8  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18536

> <plate>
PLATE 007

> <well>
D20

> <supplier_cmpd_name>
Pexidartinib

> <ctcr_id>
11948

> <supplier_cmpd_id>
T2115

> <smiles>
c1(ccc(cn1)Cc1c2c(ncc(c2)Cl)[nH]c1)NCc1cnc(cc1)C(F)(F)F

> <pd_targets>
{KDR,CSF1R,KIT,FLT3,NTRK3,LCK,FLT1,CDK19,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Trk family"
,"Tyrosine protein kinase Src family","CMGC protein kinase CDK family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Recepto
r tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK8 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor
 receptors and second messengers","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Signaling by VEGF","Generic Transcription Pathway","Signaling by KIT in di
sease","Signaling by Insulin receptor","Signaling by NTRKs","HIV Infection","Regulation of lipid metabolism by PPARalpha","PIP3 activates AKT signaling","VEGFA-VEGFR2 Pathway","Transcriptional Regulat
ion by VENTX","Drug resistance of KIT mutants","Insulin receptor signalling cascade","Signaling by NTRK3 (TRKC)","Host Interactions of HIV factors","VEGF ligand-receptor interactions","PPARA activates
 gene expression","Negative regulation of the PI3K/AKT network","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Activated NTRK3 signals through PI3K",
"The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","PI3K Cascade","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{CSF1R,FLT3,KIT}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{NSC800843,s7818,Pexidartinib,1029044-16-3,1029044163,"Pexidartinib (PLX3397)",PLX3397,PLX-3397,Turalio,UNII-6783M2LV5X,UNII6783M2LV5X,CML-261,CML261,CHEMBL3813873,6783M2LV5X,"1029044-16-3 (free base)
","1029044163 (free base)","Pexidartinib (INN)",pexidartinibum,"Pexidartinib (USAN)",Pexidartinib(PLX,T2115}

> <pdid>
PD012397

> <targets>
{CSF-1R,c-Kit,Kit,FLT3}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25151352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    7.0625   -7.0106    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 C   0  0
   -5.1883    3.0099    0.0000 C   0  0
   -3.8879    3.7577    0.0000 O   0  0
   -6.4865    3.7629    0.0000 N   0  0
   -6.4844    5.2637    0.0000 C   0  0
   -7.2302    6.4740    0.0000 C   0  0
   -5.7302    6.4687    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 13 28  1  0
 28  9  1  0
 28 29  2  0
 29  7  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18537

> <plate>
PLATE 007

> <well>
D21

> <supplier_cmpd_name>
BMS-582949

> <ctcr_id>
12378

> <supplier_cmpd_id>
T6789

> <smiles>
CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC3CC3)c2c1C

> <pd_targets>
{MAPK14,MAPK11,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC prote
in kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Metabolism of lipids","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Toll Like Receptor 5 (TLR5) Cascade
","Biosynthesis of DHA-derived SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events m
ediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{MS58294,BMS-582949,BMS582949,623152-17-0,623152170,"BMS 582949",UNII-CR743OME9E,UNIICR743OME9E,PS540446,"BMS582949 free base",CR743OME9E,CHEMBL1230065,"623152-17-0 (free base)","623152170 (free base)
",PS-540446,3mvl,SCHEMBL254996,GTPL7838,DTXSID90211380,BCP14356,EX-A1265,EXA1265,BDBM50327009,MFCD18633248,NSC,T6789,T3462,"BMS-582949 HCl"}

> <pdid>
PD050860

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{10409068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 S   0  0
   -7.7990   -2.9644    0.0000 O   0  0
   -9.0929   -2.2060    0.0000 O   0  0
   -9.0841   -0.7058    0.0000 C   0  0
  -10.3883   -1.4467    0.0000 C   0  0
   -9.0741    0.7942    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 24 38  2  0
 38 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18538

> <plate>
PLATE 007

> <well>
D22

> <supplier_cmpd_name>
LDK378

> <ctcr_id>
4827

> <supplier_cmpd_id>
T1791

> <smiles>
CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3

> <pd_targets>
{JAK2,MKNK2,INSR,ALK,JAK3,SYK,KIT,MET,ROS1,KCNH2,FLT3,ZAP70,ROCK2,TSSK1B,FGFR3,JAK1,BTK,FGFR4,EGFR,LYN,IGF1R,ABL1,FGFR2,CDK4,RET,PDGFRA,CDK2,REP,LCK,ETV6,NTRK2,FGR,ABCB1,EML4,NTRK1,SRC,KDR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor",Transporter,Kinase,"Voltage-gated ion channel",Transferase,"Primary active transporter","Protein Kinase","Potassium channels","ATP-binding cassette","TK pr
otein kinase group","CAMK protein kinase group","TKL protein kinase group","Voltage-gated potassium channel","AGC protein kinase group","CMGC protein kinase group","ABCB subfamily","Tyrosine protein k
inase JakA family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase InsR family","TKL protein kinase STKR family","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR famil
y","Tyrosine protein kinase Met family","Tyrosine protein kinase Sev family","AGC protein kinase DMPK family","CAMK protein kinase TSSK family","Tyrosine protein kinase FGFR family","Tyrosine protein 
kinase Tec family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family"
,"Tyrosine protein kinase Trk family","Tyrosine protein kinase VEGFR family","CAMK protein kinase MNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily","CMGC pr
otein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transpor
ter family","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral
 protein targets","ABCB subfamily","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","Voltage-gated potassium channels","DMPK family","Testis specific kinase (TSSK) family","Cycli
n-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Receptor tyrosine kinases (RTKs)","Rho kinase","CDK4 subfamily","CDK1 subfamily",
"Janus kinase (JakA) family","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors","Type V RTKs: FGF (fibroblast growth factor) receptor family","Tec family","Type I RTKs: ErbB (epidermal
 growth factor) receptor family","Src family","Abl family","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fami
ly"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System",Disease,"Developmental Biology","Muscle contraction","Gene expression (Transcription)",Metabolism,Mitotic,"Intracellular signaling by second messeng
ers","Cytokine Signaling in Immune system","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","Cardiac conduction","Si
gnaling by Receptor Tyrosine Kinases","Adaptive Immune System","Signaling by GPCR","RNA Polymerase II Transcription","Abacavir transport and metabolism","Mitotic G1 phase and G1/S transition","PIP3 ac
tivates AKT signaling","Signaling by Interleukins","Leishmania infection","Signaling by KIT in disease","Axon guidance","Phase 3 - rapid repolarisation","Signaling by Insulin receptor","TCR signaling"
,"Signaling by FGFR in disease","Interferon Signaling","Signaling by FGFR","GPCR downstream signalling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by PDGFR in disea
se","Generic Transcription Pathway","SARS-CoV Infections","HIV Infection","FLT3 signaling in disease","Signaling by NTRKs","Abacavir transmembrane transport","Signaling by VEGF","G1 Phase","Negative r
egulation of the PI3K/AKT network","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of KIT mutants","Semaphorin interactions","Insulin receptor signalling ca
scade","Generation of second messenger molecules","Signaling by FGFR3 in disease","Antiviral mechanism by IFN-stimulated genes","Parasite infection","Signaling by FGFR4","G alpha (q) signalling events
","IGF1R signaling cascade","Signaling by FGFR2 in disease","RET signaling","Drug resistance of PDGFR mutants","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Host Interactions of HIV fac
tors","Signaling by FLT3 fusion proteins","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Cyclin D associated events in G1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-15 signali
ng","Anti-inflammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","Sema4D in semaphorin signaling","IRS-mediated signalling","Signaling by FGFR3 point mutants 
in cancer","ISG15 antiviral mechanism","Leishmania phagocytosis","Downstream signaling of activated FGFR4","Gastrin-CREB signalling pathway via PKC and MAPK","IRS-related events triggered by IGF1R","F
GFR2 mutant receptor activation","Imatinib-resistant PDGFR mutants","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pa
thogenesis","Activation of TRKA receptors","Signalling to ERKs","VEGFR2 mediated cell proliferation","FCGR3A-mediated IL10 synthesis","Sema4D mediated inhibition of cell attachment and migration","PI3
K Cascade","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","FCGR3A-mediated phagocytosis","FRS-mediated FGFR4 signaling","EGFR Transactivation by Gastrin","
Activated point mutants of FGFR2","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to c
lathrin adapters","NGF-independant TRKA activation","Prolonged ERK activation events","Signalling to RAS","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","Nef Mediated
 CD4 Down-regulation","ARMS-mediated activation","p38MAPK events"}

> <broad_targets>
{ALK,FLT3,IGF1R,INSR,TSSK1B}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{ceritinib,LDK378,1032900-25-6,1032900256,ZYKADIA,LDK-378,NVP-LDK378-NX,NVPLDK378NX,"LDK 378","Ceritinib (LDK378)",UNII-K418KG2GET,UNIIK418KG2GET,"Ceritinib free base",Ceritinib(LDK378),K418KG2GET,CHE
MBL2403108,CHEBI:78432,"1032900-25-6 (free base)","1032900256 (free base)",C28H36ClN5O3S,"Ceritinib (USAN:INN)",c,T1791,776422,S7083,Ceritinib}

> <pdid>
PD004094

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{57379345}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18539

> <plate>
PLATE 007

> <well>
E3

> <supplier_cmpd_name>
Glycyrrhizin

> <ctcr_id>
3547

> <supplier_cmpd_id>
T2741

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 14  1  0
 24 25  1  0
 25 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18540

> <plate>
PLATE 007

> <well>
E4

> <supplier_cmpd_name>
Eupatorin

> <ctcr_id>
12379

> <supplier_cmpd_id>
T7032

> <smiles>
COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1

> <pd_targets>
{CYP1A1,CYP1B1,AURKA,AURKB,KDR}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Other protein kinase group","TK protein kinase group","Cytochrome 
P450 1A1","Cytochrome P450 1B1","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","CYP1 family","Receptor kinases","Other protein kinases","TK: Tyrosine kinase","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)
","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","Biological oxidations","RNA Polymerase II Transcription",Mitotic,"Signaling by Receptor Tyrosine Kinases","Phase I - F
unctionalization of compounds","Generic Transcription Pathway","M Phase","Signaling by VEGF","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","Mitotic Metaphase and 
Anaphase","VEGFA-VEGFR2 Pathway",Xenobiotics,"Endogenous sterols","Regulation of TP53 Activity","Mitotic Anaphase","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity through Phosphoryla
tion","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Eupatorin,855-96-9,855969,"3',5-Dihydroxy-4',6,7-trimethoxyflavone","3',5Dihydroxy4',6,7trimethoxyflavone",Eupatorine,"5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one","5Hydrox
y2(3hydroxy4methoxyphenyl)6,7dimethoxy4Hchromen4one",UNII-3J474AV6MY,UNII3J474AV6MY,"NSC 106402","5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one","5hydroxy2(3hydroxy4methoxyphenyl)
6,7dimethoxychromen4one",5,T7032}

> <pdid>
PD041169

> <targets>
{CYP1,others}

> <classes>
{Metabolism,Immunology/Inflammation}

> <pubchem_cids>
{97214}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   14.2105    0.3633    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    7.7884   -1.5180    0.0000 O   0  0
    6.4971    0.7365    0.0000 C   0  0  2  0  0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    5.2090    2.9918    0.0000 O   0  0
    6.5124    3.7358    0.0000 C   0  0  2  0  0  0
    7.8063    2.9768    0.0000 O   0  0
    9.1106    3.7178    0.0000 C   0  0  1  0  0  0
    9.1210    5.2177    0.0000 C   0  0  1  0  0  0
   10.4252    5.9587    0.0000 O   0  0
    7.8272    5.9767    0.0000 C   0  0  2  0  0  0
    7.8376    7.4767    0.0000 O   0  0
    6.5229    5.2358    0.0000 C   0  0  1  0  0  0
    5.2292    5.9948    0.0000 O   0  0
   10.4066    2.9610    0.0000 C   0  0
   10.3988    1.4611    0.0000 O   0  0
   11.7098    3.7039    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    3.8880   -3.7576    0.0000 O   0  0
    6.4858   -3.7625    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 36  1  0
 43 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 45  1  0
 52 53  1  6
 47 54  1  1
 54 55  1  0
 54 56  2  0
 38 57  1  1
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18541

> <plate>
PLATE 007

> <well>
E5

> <supplier_cmpd_name>
Ammonium Glycyrrhizinate

> <ctcr_id>
7428

> <supplier_cmpd_id>
T6384

> <smiles>
N.CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{C42H62O16.NH3,"Ammonium glycyrrhizate","AMMONIUM GLYCYRRHIZINATE","Glycyrrhizic acid ammonium salt","Monoammonium glycyrrhizinate","Monoammonium glycyrrhizate",53956-04-0,53956040,"Glycyrrhizic acid,
 monoammonium salt","Ammoniated glycyrrhizin",UNII-3VRD35U26,UNII3VRD35U26,S2376,"Ammonium Glycyrrhizinate"}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{71774887,62074,44630310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 15 19  1  0
 14 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18542

> <plate>
PLATE 007

> <well>
E6

> <supplier_cmpd_name>
Octyl gallate

> <ctcr_id>
12380

> <supplier_cmpd_id>
T2S1865

> <smiles>
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
{ESR1,SQLE}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A mem
ber 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Lanosterol biosynthesis pathway","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional regulation by RUNX1","R
egulation of cholesterol biosynthesis by SREBP (SREBF)","RUNX1 regulates estrogen receptor mediated transcription","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Octyl gallate",1034-01-1,1034011,"Octyl 3,4,5-trihydroxybenzoate","Octyl 3,4,5trihydroxybenzoate","n-Octyl gallate","nOctyl gallate","Progallin O","Stabilizer GA 8",n-Octylgallate,nOctylgallate,"Gal
lic acid n-octyl ester","Gallic acid noctyl ester","Gallic acid octyl ester","Gallic acid, octyl ester","BENZOIC ACID",3,4,5-TRIHYDROXY-,5TRIHYDROXY,T2S1865}

> <pdid>
PD087959

> <targets>
{Antioxidant,Antifungal,Bacterial,HSV,Influenza Virus,Reactive Oxygen Species}

> <classes>
{oxidation-reduction,Microbiology&virology,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{61253}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4899   -5.2666    0.0000 C   0  0
   -6.6352   -3.7864    0.0000 C   0  0
   -8.1040   -3.4820    0.0000 C   0  0
   -8.8474   -4.7848    0.0000 S   0  0
   -7.8381   -5.8944    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 S   0  0
   -1.2773   -9.7493    0.0000 O   0  0
    0.0193   -8.9955    0.0000 O   0  0
    0.0156   -7.4953    0.0000 N   0  0
    1.3180   -8.2412    0.0000 C   0  0
    2.7387   -8.1936    0.0000 C   0  0
    1.9905   -9.4936    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 16 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
  9 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18543

> <plate>
PLATE 007

> <well>
E7

> <supplier_cmpd_name>
AGI-6780

> <ctcr_id>
7917

> <supplier_cmpd_id>
T1809

> <smiles>
FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IDH2}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI678,AGI-6780,AGI6780,1432660-47-3,1432660473,"AGI 6780",MLS006011046,CHEMBL3392845,SCHEMBL15702521,AOB2268,C21H18F3N3O3S2,DTXSID50744321,EX-A356,EXA356,QCR-283,QCR283,BDBM339679,HMS3653I21,HMS3744K
17,HMS3865L13,BCP07383,2198AH,FD5013,MFCD26097285,NSC781409,s7241,US10202339,T1809,S7241}

> <pdid>
PD010385

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71299339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18544

> <plate>
PLATE 007

> <well>
E8

> <supplier_cmpd_name>
Methyl Linoleate

> <ctcr_id>
12381

> <supplier_cmpd_id>
T2P2810

> <smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl octadeca-9,12-dienoate","Methyl octadeca9,12dienoate","(9Z,12Z)-Methyl octadeca-9,12-dienoate","(9Z,12Z)Methyl octadeca9,12dienoate","9,12-Octadecadienoic acid, methyl ester","9,12Octadecadie
noic acid, methyl ester",ACMC-2099fq,ACMC2099fq,"Methyl 9,12-octadecadienoate","Methyl 9,12octadecadienoate",DTXSID80859199,ANW-16500,ANW16500,"Fatty acids,safflower-oil, Me esters","Fatty acids,saffl
oweroil, Me esters",9,12-Octadece,12Octadece,T2P2810,"Methyl Linoleate"}

> <pdid>
PD007647

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{8203}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4856   -5.2687    0.0000 F   0  0
   -5.1778   -7.5134    0.0000 F   0  0
   -6.4795   -6.7685    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18545

> <plate>
PLATE 007

> <well>
E9

> <supplier_cmpd_name>
Enasidenib

> <ctcr_id>
11315

> <supplier_cmpd_id>
T2346

> <smiles>
CC(C)(CNc1nc(nc(n1)Nc1cc(ncc1)C(F)(F)F)c1nc(ccc1)C(F)(F)F)O

> <pd_targets>
{IDH2,IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of vitamins and cofactors","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of cofactors","Citric 
acid cycle (TCA cycle)","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Enasidenib,1446502-11-9,1446502119,AG-221,AG221,"CC-90007 Free Base","CC90007 Free Base",IDHIFA,"AG-221 (Enasidenib)","AG221 (Enasidenib)","Enasidenib (AG-221)","Enasidenib (AG221)",UNII-3T1SS4E7AG,U
NII3T1SS4E7AG,"AG 221",CC-90007,CC90007,3T1SS4E7AG,"1446502-11-9 (free base)","1446502119 (free base)","Enasidenib (INN)",enasidenibum,AG-221(Enasidenib),AG221(Enasidenib),"AG-221; Ena","AG221; Ena",T
2346}

> <pdid>
PD012421

> <targets>
{IDH2,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89683805}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18546

> <plate>
PLATE 007

> <well>
E10

> <supplier_cmpd_name>
Gallic acid trimethyl ether

> <ctcr_id>
12382

> <supplier_cmpd_id>
T0632

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-TRIMETHOXYBENZOIC ACID","3,4,5TRIMETHOXYBENZOIC ACID",118-41-2,118412,"Eudesmic acid","Gallic acid trimethyl ether","Trimethylgallic acid","Benzoic acid, 3,4,5-trimethoxy-","Benzoic acid, 3,4,
5trimethoxy","Tri-O-methylgallic acid","TriOmethylgallic acid","Veratric acid, 5-methoxy-","Veratric acid, 5methoxy",UNII-V5C9H0SC9F,UNIIV5C9H0SC9F,3,4,5-trime,5trime,T0632}

> <pdid>
PD055430

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{8357}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.1523   -5.2324    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -2.5532   -4.0770    0.0000 O   0  0
   -0.0548   -3.1268    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0  2  0  0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5963   -1.5030    0.0000 O   0  0
    3.8947   -3.7539    0.0000 N   0  0
    3.8936   -5.2546    0.0000 C   0  0
    5.1911   -6.0073    0.0000 C   0  0
    5.1880   -7.5073    0.0000 C   0  0
    3.8874   -8.2546    0.0000 C   0  0
    2.5899   -7.5020    0.0000 N   0  0
    2.5930   -6.0020    0.0000 C   0  0
    6.4855   -8.2600    0.0000 F   0  0
    5.1952   -3.0048    0.0000 C   0  0  1  0  0  0
    5.1963   -1.5041    0.0000 C   0  0
    3.8968   -0.7548    0.0000 C   0  0
    3.8958    0.7452    0.0000 C   0  0
    5.1943    1.4961    0.0000 C   0  0
    6.4939    0.7469    0.0000 C   0  0
    6.4948   -0.7531    0.0000 C   0  0
    7.7944   -1.5022    0.0000 Cl  0  0
    6.4947   -3.7557    0.0000 C   0  0
    6.4936   -5.2557    0.0000 O   0  0
    7.7952   -3.0067    0.0000 N   0  0
    9.0946   -3.7576    0.0000 C   0  0
   10.4998   -3.3470    0.0000 C   0  0
   10.8844   -4.7969    0.0000 C   0  0
    9.4346   -5.1815    0.0000 C   0  0
   12.1828   -4.0456    0.0000 F   0  0
   10.8759   -6.2968    0.0000 F   0  0
   -0.3535   -1.6561    0.0000 C   0  0
    0.6848   -0.5808    0.0000 N   0  0
    0.2704    0.8608    0.0000 C   0  0
   -1.1853    1.2227    0.0000 C   0  0
   -2.2266    0.1430    0.0000 C   0  0
   -1.8122   -1.2986    0.0000 C   0  0
   -3.6831    0.5052    0.0000 C   0  0
   -5.1387    0.8671    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17  9  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 30 32  1  0
 30 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18547

> <plate>
PLATE 007

> <well>
E11

> <supplier_cmpd_name>
Ivosidenib

> <ctcr_id>
11238

> <supplier_cmpd_id>
T3617

> <smiles>
C1CC(=O)N([C@@H]1C(=O)N(c1cc(cnc1)F)[C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1nccc(c1)C#N

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Ivosidenib,1448347-49-6,1448347496,AG120,AG-120,Tibsovo,UNII-Q2PCN8MAM6,UNIIQ2PCN8MAM6,Q2PCN8MAM6,"1448347-49-6 (Ivosidenib)","1448347496 (Ivosidenib)",RG120,ivosidenibum,1448346-63-1,1448346631,"Ivo
sidenib (INN)","Tibsovo (TN)","Ivosidenib (USAN)","Ivosidenib (WHO-DD)","Ivosidenib (WHODD)","Ivosidenib (USAN/INN)",T3617}

> <pdid>
PD046740

> <targets>
{IDH1,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71657455}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 11 13  1  0
 10 14  1  0
  9 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18548

> <plate>
PLATE 007

> <well>
E12

> <supplier_cmpd_name>
Propyl gallate

> <ctcr_id>
12383

> <supplier_cmpd_id>
T3S1866

> <smiles>
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"propyl gallate",121-79-9,121799,"Propyl 3,4,5-trihydroxybenzoate","Propyl 3,4,5trihydroxybenzoate","N-Propyl gallate","NPropyl gallate","Tenox PG","Progallin P","Gallic acid, propyl ester","Nipagall
in P","Gallic acid propyl ester","NIPA 49","Benzoic acid, 3,4,5-trihydroxy-, propyl ester","Benzoic acid, 3,4,5trihydroxy, propyl ester",3,4,5,T3S1866,"Propyl gallate"}

> <pdid>
PD014538

> <targets>
{Antioxidant,Others}

> <classes>
{oxidation-reduction,Others}

> <pubchem_cids>
{4947}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18549

> <plate>
PLATE 007

> <well>
E13

> <supplier_cmpd_name>
2-Picolinyl hydrazide

> <ctcr_id>
11700

> <supplier_cmpd_id>
T1374

> <smiles>
NNC(=O)C1=CC=CC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PICOLINYL HYDRAZID",picolinohydrazide,1452-63-7,1452637,pyridine-2-carbohydrazide,pyridine2carbohydrazide,"2-Picolinyl Hydrazide","2Picolinyl Hydrazide",2-Pyridinecarbohydrazide,2Pyridinecarbohydraz
ide,"Pyridine-2-carboxylic acid hydrazide","Pyridine2carboxylic acid hydrazide","Picolinic Acid Hydrazide","Picolinic acid, hydrazide","2-Pyridinecarboxylic acid hydrazi","2Pyridinecarboxylic acid hyd
razi",T1374,"2-Picolinyl hydrazide"}

> <pdid>
PD055631

> <targets>
{CAT,NAPDH}

> <classes>
{Metabolism,oxidation-reduction}

> <pubchem_cids>
{255881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  4 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18550

> <plate>
PLATE 007

> <well>
E14

> <supplier_cmpd_name>
BHT FCC/NF

> <ctcr_id>
1523

> <supplier_cmpd_id>
T0935

> <smiles>
Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <pd_targets>
{ALDH1A1,POLB,CA2,SMN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Lyase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Transport of small molecules","Metabolism of RNA","Biological oxidations","Base Excision Repair","O2/CO2 exchange in erythrocytes","Metabolism of non-coding RNA","Phase I - F
unctionalization of compounds","Resolution of Abasic Sites (AP sites)","Erythrocytes take up carbon dioxide and release oxygen","snRNP Assembly","Ethanol oxidation","Resolution of AP sites via the mul
tiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{CA2}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{"6 DI T BUTYL 4 METHYLPHENO","2,6-Di-tert-butyl-4-methylphenol","2,6Ditertbutyl4methylphenol","2,6 Di tert butyl 4 methylphenol","Butylated hydroxytoluene",128-37-0,128370,"128 37 0",Butylhydroxytolu
ene,"2,6-Di-tert-butyl-p-cresol","2,6Ditertbutylpcresol","2,6 Di tert butyl p cresol","2,6-Di-t-butyl-4-methylphenol","2,6Ditbutyl4methylphenol","2,6 Di t butyl 4 methylphenol",Ionol,BHT,DBPC,Dibunol,
Stavox,"Ionol CP",Phenol,2,6-bis(1,6bis(1,"6 bis(1",1-dimethylethy,1dimethylethy,"1 dimethylethy",T0935,1600716,"BHT FCC/NF","2,6-DI-t-BUTYL-4-METHYLPHENOL"}

> <pdid>
PD000451

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{31404}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5135    8.2356    0.0000 C   0  0
   -6.6588    9.7158    0.0000 O   0  0
   -8.1276   10.0203    0.0000 C   0  0
   -8.8710    8.7174    0.0000 N   0  0
   -7.8617    7.6078    0.0000 C   0  0
   -3.9169    9.7451    0.0000 O   0  0
   -2.6194   10.4978    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 O   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 17 26  1  0
 26 27  1  0
  1 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18551

> <plate>
PLATE 007

> <well>
E15

> <supplier_cmpd_name>
Merimepodib

> <ctcr_id>
11794

> <supplier_cmpd_id>
T3444

> <smiles>
C(=O)(NCc1cc(ccc1)NC(=O)Nc1cc(c(cc1)c1ocnc1)OC)O[C@@H]1COCC1

> <pd_targets>
{IMPDH2,IMPDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{IMPDH1}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{Merimepodib,198821-22-6,198821226,VX-497,VX497,MMPD,UNII-2ZL2BA06FU,UNII2ZL2BA06FU,2ZL2BA06FU,VI-21497,VI21497,CHEMBL304087,"VI-21,497","VI21,497","MERIMEPODIB, VI-21497, VX-497","MERIMEPODIB, VI2149
7, VX497",C23H24N4O6,"Vx 497","Merimepodib (USAN:INN)",Merimebodib,"Merimepodib (USAN/INN)",SCHEMBL329922,GTPL10741,DT,T3444}

> <pdid>
PD008706

> <targets>
{Antiviral,IMPDH,HBV,HCV}

> <classes>
{Immunology/Inflammation,Metabolism,Anti-infection}

> <pubchem_cids>
{153241}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 O   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  3  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18552

> <plate>
PLATE 007

> <well>
E16

> <supplier_cmpd_name>
LICOCHALCONEC

> <ctcr_id>
12384

> <supplier_cmpd_id>
T7028

> <smiles>
COc1c(\C=C\C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27286010,"Licochalcone C",144506-14-9,144506149,UNII-P1H7W3812O,UNIIP1H7W3812O,CHEMBL141207,P1H7W3812O,"Licochalcone c (MI)",Licochalcone-C,LicochalconeC,"Chalcone base + 2O, 1MeO, 1Prenyl",SCHEMBL7
194029,DTXSID40162737,HY-N0374,HYN0374,BDBM50301046,LMPK12120423,ZINC14819151,AKOS0305735,T7028,LICOCHALCONEC}

> <pdid>
PD086870

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{9840805}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2097    0.0000 C   0  0
   -2.6354    1.5569    0.0000 C   0  0
   -3.6651    2.6476    0.0000 S   0  0
   -2.9460    3.9639    0.0000 C   0  0
   -1.4718    3.6868    0.0000 C   0  0
    1.2993    2.2100    0.0000 C   0  0
    2.5804    1.4297    0.0000 C   0  0
    3.8966    2.1490    0.0000 C   0  0
    3.9319    3.6486    0.0000 C   0  0
    5.2488    4.3682    0.0000 N   0  0
    6.5312    3.5900    0.0000 C   0  0
    7.8464    4.3114    0.0000 C   0  0
    7.8792    5.8111    0.0000 O   0  0
    6.5969    6.5893    0.0000 C   0  0
    5.2817    5.8679    0.0000 C   0  0
    2.6508    4.4289    0.0000 C   0  0
    1.3345    3.7096    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 S   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20 21  2  3
 21 10  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18553

> <plate>
PLATE 007

> <well>
E17

> <supplier_cmpd_name>
(R)-GNE-140

> <ctcr_id>
11860

> <supplier_cmpd_id>
T4295

> <smiles>
O=C1N[C@@](C2=CSC=C2)(C3=CC=C(N4CCOCC4)C=C3)CC(O)=C1SC5=CC=CC=C5Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R)GNE14,(R)-GNE-140,(R)GNE140,GNE-140,GNE140,2003234-63-5,2003234635,R-GNE-140,RGNE140,"2003234-63-5 (R-isomer)","2003234635 (Risomer)","inhibitor GNE-140","inhibitor GNE140",CHEMBL4065858,SCHEMBL199
72989,BDBM197160,EX-A1474,EXA1474,s6675,CS-7646,CS7646,HY-100742A,HY100742A,"GNE-140 (6)","GNE140 (6)",BS-15887,BS15887,AK00798569,J3.623.769D,Q27460797,T4295}

> <pdid>
PD087025

> <targets>
{LDH}

> <classes>
{Metabolism}

> <pubchem_cids>
{121225870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
   29.8973    3.7071    0.0000 O   0  0
   24.7012    3.7073    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 32 40  1  0
 17 41  1  0
 13 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18554

> <plate>
PLATE 007

> <well>
E18

> <supplier_cmpd_name>
Zeaxanthin

> <ctcr_id>
12385

> <supplier_cmpd_id>
TMS2180

> <smiles>
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK128409,FT-0603355,FT0603355,TMS2180,Zeaxanthin}

> <pdid>
PD013710

> <targets>
{Antioxidant}

> <classes>
{Immunology/Inflammation,oxidation-reduction}

> <pubchem_cids>
{534748}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7481    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18555

> <plate>
PLATE 007

> <well>
E19

> <supplier_cmpd_name>
Mycophenolic acid

> <ctcr_id>
799

> <supplier_cmpd_id>
T1335

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O

> <pd_targets>
{ALDH1A1,HPGD,CYP1A2,UGT2B7,IMPDH2,IMPDH1,HSD17B10,SMN1,LSS,KDM4E,CYP3A4,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Cytochrome P450",Transferase,Reader,Isomerase,Eraser,Protease,"Cytochrome P450 family 1","Methyl-lysine/arginine binding protein"
,"Lysine demethylase","Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 1A","Tudor domain","Jumonji domain-containing","Cytochrome P450 family 3A","Metallo protease MAE clan","Cyto
chrome P450 1A1","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Prostaglandin synthases","CYP1 family","1.14.11.- Histone de
methylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA",Mito
tic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of compounds","SARS-CoV Infections","Branched-chain amino acid catabo
lism","snRNP Assembly","Metabolism of steroids","M Phase","Uptake and actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type"
,Glucuronidation,"Potential therapeutics for SARS","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of D
-series resolvins",Xenobiotics,"Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{"mycophenolic acid",24280-93-1,24280931,Mycophenolate,Myfortic,Melbex,Mycophenolsaeure,Lilly-68618,Lilly68618,"Acido micofenolico","Micofenolico acido",NSC-129185,NSC129185,"Acide mycophenolique","Ac
idum mycophenolicum",483-60-3,483603,"CCRIS 5565","NSC 129185",UNII-HU9DX,UNIIHU9DX,T1335,1500674,"Mycophenolic acid","MYCOPHENOLIC ACID"}

> <pdid>
PD001641

> <targets>
{Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{antineoplastic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{446541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   -1.2998    3.7084    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18556

> <plate>
PLATE 007

> <well>
E20

> <supplier_cmpd_name>
Isochlorogenic acid B

> <ctcr_id>
16207

> <supplier_cmpd_id>
T6S1525

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Di-O-caffeoylquinic acid","Isochlorogenic acid B",HY-N0057,"3,4-Dicaffeoylquinic acid","3,4-Dicaffeoylquinic acid"}

> <pdid>
PD012055

> <targets>
{Apoptosis,Endogenous Metabolite,Glucosidase,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6057    7.5021    0.0000 N   0  0
   -3.9070    8.2498    0.0000 C   0  0
   -5.2043    7.4967    0.0000 O   0  0
   -3.9111    9.7506    0.0000 C   0  0  1  0  0  0
   -3.9144   11.2506    0.0000 C   0  0
   -2.6138   10.5037    0.0000 O   0  0
   -5.2123   10.4983    0.0000 C   0  0
   -5.2164   11.9983    0.0000 F   0  0
   -6.5133   11.2450    0.0000 F   0  0
   -6.5096    9.7453    0.0000 F   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 Cl  0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18557

> <plate>
PLATE 007

> <well>
E21

> <supplier_cmpd_name>
AZD7545

> <ctcr_id>
8286

> <supplier_cmpd_id>
T2447

> <smiles>
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2

> <pd_targets>
{PDK1,PDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"PDHK family"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PDK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{AZD7545,252017-04-2,252017042,AZD-7545,CHEMBL1231132,"AZD 7545",2q8g,Azd4575,C19H18ClF3N2O5S,GTPL9362,SCHEMBL6350247,AOB6866,AZD-7547,AZD7547,BCP07524,EX-A1208,EXA1208,ZINC1547088,2244AH,BDBM50236535
,MFCD25976792,s7517,AKOS027326647,"AZD 7545;AZD-7545","AZD 7545;AZD7545",CCG-269530,CCG269530,CS-1740,CS1740,D,S7517,AZD7545}

> <pdid>
PD003430

> <targets>
{PDHK}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16741245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4964   -0.7459    0.0000 C   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18558

> <plate>
PLATE 007

> <well>
E22

> <supplier_cmpd_name>
Isosinensetin

> <ctcr_id>
12387

> <supplier_cmpd_id>
T2S0223

> <smiles>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC

> <pd_targets>
{AURKB,ABCB1,KMT2A,MEN1,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator",Kinase,"Primary active transporter",Reader,"Protein Kinase","ATP-binding cassette",Bromodomain,"Other protein kinase group","ABCB subfamily","ABCG subfamily"
,"Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCB subfamily","ABCG subfamily","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Abacavir transport and metabolism","M Phase","Abacavir transmembrane transport","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isosinensetin,17290-70-9,17290709,6-Demethoxynobiletin,6Demethoxynobiletin,"2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one","2(3,4Dimethoxyphenyl)5,7,8trimethoxy4Hchromen4one","5,7,8,3',4'
-pentamethoxyflavone","5,7,8,3',4'pentamethoxyflavone",UNII-63Z99S38LE,UNII63Z99S38LE,63Z99S38LE,"3',4',5,7,8-Pentamethoxyflavone","3',4',5,7,8Pentamethoxyflavone",2-(3,2(3,4-dimethoxyphenyl)-5,4dimet
hoxyphenyl)5,7,8-trimethox,8trimethox,T2S0223}

> <pdid>
PD000900

> <targets>
{Antioxidant,HIV-1}

> <classes>
{oxidation-reduction,Microbiology&virology}

> <pubchem_cids>
{632135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.9907   -6.0749    0.0000 F   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 S   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6321   -2.2464    0.0000 C   0  0
   -3.1265   -2.2016    0.0000 C   0  0
   -3.9143   -3.4780    0.0000 C   0  0
   -3.2028   -4.7985    0.0000 N   0  0
   -1.7035   -4.8426    0.0000 C   0  0
   -0.9156   -3.5662    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18559

> <plate>
PLATE 007

> <well>
F3

> <supplier_cmpd_name>
SKF-86002

> <ctcr_id>
444

> <supplier_cmpd_id>
T2367

> <smiles>
Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4

> <pd_targets>
{MAPK11,MAPK12,MAPK13,MAPK14,CYP3A4,KDM4E,PTGS1,ALOX15,HPGD,LEF,HSD17B10,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","Epigenetic regulator","Cytochrome P450",Eraser,Oxidoreductase,Proteas
e,"Cytochrome P450 family 3","Lysine demethylase","Metallo protease","Cytochrome P450 family 3A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 3A4","Metallo protease M34 fam
ily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","1.14.11.- Histone demethylases",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CL
K families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (
SPMs)","Fatty acid metabolism","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabo
lism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","MAP kinase activation","Biosynthesis of DPAn-3-d
erived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ALOX5,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{KF8600,skf-86002,skf86002,72873-74-6,72873746,"Skf 86002","SK&F 86002",SKF86002,"6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole","6(4Fluorophenyl)2,3dihydro5(4pyridinyl)imidazo(
2,1b)thiazole","6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo(2,1-b)thiazole","6(4fluorophenyl)5(pyridin4yl)2,3dihydroimidazo(2,1b)thiazole",UNII-9R6QDF1UO7,UNII9R6QDF1UO7,9R6QDF1UO7,CHEMBL31
3417,4-(6-(,4(6(,T2367,"EMD 567305",SKF-86002,567305}

> <pdid>
PD003923

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -5.2093    6.0019    0.0000 O   0  0
   -3.9058    5.2596    0.0000 C   0  0
  -10.4037    5.9854    0.0000 N   0  0
  -10.4063    7.4862    0.0000 C   0  0
   -9.1071    8.2359    0.0000 N   0  0
   -9.1066    9.7359    0.0000 C   0  0
   -7.8051   10.4833    0.0000 N   0  0
   -6.5067    9.7307    0.0000 C   0  0
   -5.2047   10.4757    0.0000 C   0  0
   -3.9085    9.7209    0.0000 C   0  0
   -3.9141    8.2209    0.0000 O   0  0
   -5.2160    7.4758    0.0000 C   0  0
   -6.5122    8.2306    0.0000 C   0  0
  -10.4055   10.4863    0.0000 C   0  0
  -10.4081   11.9871    0.0000 C   0  0
  -11.7080   12.7356    0.0000 C   0  0
  -11.7047    9.7366    0.0000 N   0  0
  -11.7051    8.2366    0.0000 C   0  0
  -13.0067    7.4893    0.0000 C   0  0
  -13.0098    5.9893    0.0000 N   0  0
  -14.3044    8.2416    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 23  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18560

> <plate>
PLATE 007

> <well>
F4

> <supplier_cmpd_name>
Gilteritinib

> <ctcr_id>
12388

> <supplier_cmpd_id>
T4409

> <smiles>
CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3OC)Nc5nc(NC4CCOCC4)c(CC)nc5C(N)=O

> <pd_targets>
{MERTK,LTK,ALK,AXL,RET,NTRK1,FLT3,ROS1,REP,ETV6,EML4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR6,HTR7}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","TKL protein kinase STKR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Sev family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets","Catalytic receptors","Anti-infective targets","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinas
es (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Tr
k family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Developmental Biology",Disease,"Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious dis
ease","Signaling by VEGF","Axon guidance","Signaling by NTRKs","Signaling by Insulin receptor","SARS-CoV Infections","VEGFA-VEGFR2 Pathway","RET signaling","Signaling by NTRK1 (TRKA)","Insulin recepto
r signalling cascade","SARS-CoV-2 Infection","Signalling to ERKs","IRS-mediated signalling","SARS-CoV-2 Genome Replication and Transcription","Prolonged ERK activation events","PI3K Cascade","Replicat
ion of the SARS-CoV-2 genome","ARMS-mediated activation"}

> <broad_targets>
{FLT3}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{Gilteritinib,1254053-43-4,1254053434,ASP2215,ASP-2215,Xospata,UNII-66D92MGC8M,UNII66D92MGC8M,"ASP 2215",66D92MGC8M,"Gilteritinib HCl","1254053-43-4 (free base)","1254053434 (free base)","Gilteritinib
 (USAN:INN)","Gilteritinib (ASP2215)",gilteritinibum,C6F,Gilteritinib(ASP2215),"Gilteritinib (",T4409}

> <pdid>
PD050507

> <targets>
{FLT3,"TAM Receptor",AXL}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{49803313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5950    3.0008    0.0000 C   0  0
   -1.2942    3.7494    0.0000 C   0  0
   -1.2911    5.2502    0.0000 C   0  0
   -2.5047    6.1100    0.0000 C   0  0
   -2.0411    7.5366    0.0000 C   0  0
   -0.5411    7.5366    0.0000 O   0  0
   -0.0776    6.1100    0.0000 C   0  0
    1.3462    5.6380    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3170   -2.2179    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3744   -3.7074    0.0000 O   0  0
   -2.7094   -4.3932    0.0000 C   0  0
   -3.9699   -3.5800    0.0000 O   0  0
   -2.7839   -5.8922    0.0000 C   0  0
   -4.1189   -6.5780    0.0000 C   0  0
   -4.1934   -8.0769    0.0000 C   0  0
   -5.5277   -8.7624    0.0000 O   0  0
   -2.9330   -8.8901    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  1
 27 12  1  0
 27 28  1  0
 28  9  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18561

> <plate>
PLATE 007

> <well>
F5

> <supplier_cmpd_name>
Dehydroandrographolide succinate

> <ctcr_id>
12389

> <supplier_cmpd_id>
T2S0257

> <smiles>
O=C(O)CCC(=O)O[C@@H]3CC[C@@]2(C)[C@H](/C=C/C1=CCOC1=O)C(=C)CC[C@@H]2[C@]3(C)COC(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8659306,"Dehydroandrographolide succinate",786593-06-4,786593064,DEHYDROANDROGRAPHOLIDESUCCINATE,UNII-0X50BP49M1,UNII0X50BP49M1,0X50BP49M1,CHEMBL3040746,SCHEMBL14958695,"14-Deoxy-11,12-didehydroandro
grapholide bis(hemisuccinate)","14Deoxy11,12didehydroandrographolide bis(hemisuccinate)",HY-N0677,HYN0677,ZINC4273374,8092AH,9321AF,MFCD1056663,T2S0257}

> <pdid>
PD087274

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6540717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.4521    3.1101    0.0000 N   0  0
  -11.4576    4.2232    0.0000 N   0  0
  -10.7097    5.5235    0.0000 C   0  0
   -9.2420    5.2139    0.0000 C   0  0
  -11.3223    6.8935    0.0000 C   0  0
  -12.7937    7.1580    0.0000 C   0  0
  -13.3013    8.5695    0.0000 C   0  0
  -12.3326    9.7148    0.0000 C   0  0
  -10.8564    9.4486    0.0000 C   0  0
  -10.3489    8.0370    0.0000 C   0  0
  -14.7777    8.8389    0.0000 N   0  0
  -15.2835   10.2520    0.0000 S   0  0
  -14.3129   11.3956    0.0000 O   0  0
  -13.8078    9.9834    0.0000 O   0  0
  -16.7600   10.5214    0.0000 C   0  0
  -17.7310    9.3781    0.0000 C   0  0
  -19.2066    9.6474    0.0000 C   0  0
  -19.7112   11.0599    0.0000 C   0  0
  -18.7402   12.2032    0.0000 C   0  0
  -17.2646   11.9340    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18562

> <plate>
PLATE 007

> <well>
F6

> <supplier_cmpd_name>
BPR1J-097

> <ctcr_id>
12390

> <supplier_cmpd_id>
T2272

> <smiles>
CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c(c1)c1cc(ccc1)NS(=O)(=O)c1ccccc1

> <pd_targets>
{FLT1,AURKA,FLT3,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type IV RTKs: VEGF (vascular endothel
ial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by VEGF","Generic Transcription Pathway","Signaling by In
sulin receptor","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerizat
ion","Regulation of TP53 Activity","IRS-mediated signalling","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PR1J-09,PR1J09,bpr1j-097,bpr1j097,1327167-19-0,1327167190,CHEMBL1807392,BPR1J097,SCHEMBL12077294,AOB1332,BCP16866,EX-A2351,EXA2351,BDBM50349001,MFCD25976606,NSC767897,ZINC72178031,AKOS026750404,AKOS0
32960394,NSC-767897,AS-35317,AS35317,HY-13537,HY13537}

> <pdid>
PD056104

> <targets>
{FLT3}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{56673651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18563

> <plate>
PLATE 007

> <well>
F7

> <supplier_cmpd_name>
Praeruptorin A

> <ctcr_id>
12391

> <supplier_cmpd_id>
T4S1419

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Praeruptorin A","(-)-Praeruptorin A","()Praeruptorin A",14017-71-1,14017711,"(+/-)-Praeruptorin A","(+/)Praeruptorin A",73069-25-7,73069257,73069-27-9,73069279,"(+)-Praeruptorin A","(+)Praeruptorin 
A",HMS3342I13,DB-050267,DB050267,FT-0689307,FT0689307,T3777,T4S1419}

> <pdid>
PD065098

> <targets>
{p38,Akt}

> <classes>
{MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{73189387}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.2558    9.8412    0.0000 C   0  0
    3.1459    8.6338    0.0000 C   0  0
    4.6366    8.8010    0.0000 C   0  0
    5.5267    7.5936    0.0000 C   0  0
    4.9262    6.2190    0.0000 C   0  0
    5.8143    5.0092    0.0000 N   0  0
    5.2115    3.6348    0.0000 C   0  0
    3.7206    3.4702    0.0000 O   0  0
    6.0996    2.4249    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7432    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 C   0  0
  -11.6975   -5.2387    0.0000 O   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    4.0317    0.7359    0.0000 S   0  0
    3.4355    6.0519    0.0000 C   0  0
    2.5454    7.2593    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 23 34  2  0
 34 19  1  0
 13 35  1  0
 35 10  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18564

> <plate>
PLATE 007

> <well>
F8

> <supplier_cmpd_name>
FLT3-IN-1

> <ctcr_id>
12392

> <supplier_cmpd_id>
T2051

> <smiles>
Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4c3ccc(OCCCN3CCOCC3)c4)s2)cc1

> <pd_targets>
{CSF1R,FLT3,KIT,AURKA,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 
receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors 
and second messengers","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by VEGF","Transcriptional Regulation by VENTX","Insulin receptor signall
ing cascade","Drug resistance of KIT mutants","Transcriptional Regulation by TP53","VEGF ligand-receptor interactions","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Regulation of TP53 A
ctivity","VEGF binds to VEGFR leading to receptor dimerization","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LT3IN,FLT3-IN-1,FLT3IN1,1370256-78-2,1370256782,SKLB4771,SKLB477,CHEMBL2046883,FLT3-IN1,SCHEMBL22560575,AOB5016,BCP15716,BDBM50386749,MFCD28900746,s1099,ZINC84757130,"SKLB4771 (FLT3-IN-1)","SKLB4771 
(FLT3IN1)",AKOS026750328,CS-4280,CS4280,NCGC00480922-01,NCGC0048092201,HY-12960,HY12960,T2051}

> <pdid>
PD055914

> <targets>
{FLT3}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{57412684}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.4642    1.0046    0.0000 N   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9007    0.2475    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18565

> <plate>
PLATE 007

> <well>
F9

> <supplier_cmpd_name>
VX-702

> <ctcr_id>
2192

> <supplier_cmpd_id>
T2513

> <smiles>
NC(=O)N(c1ccc(C(N)=O)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F

> <pd_targets>
{ACVR2B,PRKD2,MAPK10,ROCK1,MAPK11,MAPK14,MAPK9,PI4KB,PRKD3,NLK}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase STKR family","CAMK protein
 kinase PKD family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily
","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","Lipid modifying kinases","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4
-kinase family","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Rho kinase","p38 subfamily","nmo subfamily","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","Signaling by NODAL","Metabolism of lipids","Innate Immune System","Nervous system development","Signaling by WNT","Regulation
 of signaling by NODAL","Sphingolipid metabolism","Toll-like Receptor Cascades","Axon guidance","Phospholipid metabolism","Beta-catenin independent WNT signaling","Sphingolipid de novo biosynthesis","
Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Ca2+ pathway","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Go
lgi membrane","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription fa
ctors"}

> <broad_targets>
{IL1B,IL6,MAPK11,MAPK12,MAPK14,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{X70,VX-702,VX702,745833-23-2,745833232,479543-46-9,479543469,"VX 702","2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide","2(2,4difluorophenyl)6(1(2,6difluorophenyl)ureido)nicotinam
ide",UNII-527E7SK68P,UNII527E7SK68P,CHEMBL1090090,527E7SK68P,"745833-23-2 (or 479543-46-9)","745833232 (or 479543469)",C19H12F4N4O2,2-(2,2(2,4-Difluorophenyl)-6-(1-(2,4Difluorophenyl)6(1(2,6-difluorop
heny,6difluoropheny,T2513,S6005}

> <pdid>
PD010657

> <targets>
{"p38 MAPK","P38 MAPK",Autophagy}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{10341154}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
   -2.0017   -3.8204    0.0000 C   0  0
   -3.4500   -3.4300    0.0000 C   0  0
   -2.2500   -2.4700    0.0000 C   0  0  2  0  0  0
   -0.9100   -3.2400    0.0000 C   0  0
    0.4100   -2.4700    0.0000 C   0  0
    1.7107   -3.2171    0.0000 O   0  0
    0.4100   -0.9400    0.0000 C   0  0  2  0  0  0
   -0.9100   -0.1500    0.0000 C   0  0  1  0  0  0
   -2.2500   -0.9200    0.0000 C   0  0  1  0  0  0
   -3.4500    0.0300    0.0000 C   0  0
   -4.9600   -0.3000    0.0000 C   0  0
   -5.6500   -1.6600    0.0000 C   0  0
   -7.1499   -1.6430    0.0000 O   0  0
   -4.9600   -3.1000    0.0000 O   0  0
   -2.1390    0.5759    0.0000 C   0  0
   -0.9100    1.3600    0.0000 C   0  0
    0.4100    2.1300    0.0000 C   0  0
    1.7500    1.3600    0.0000 C   0  0  2  0  0  0
    1.7500   -0.1800    0.0000 C   0  0  2  0  0  0
    3.0900   -0.9400    0.0000 C   0  0  2  0  0  0
    1.7500   -1.7300    0.0000 O   0  0
    4.4300   -0.1500    0.0000 C   0  0
    5.7324   -0.8941    0.0000 O   0  0
    4.4300    1.3400    0.0000 O   0  0
    3.0900    2.1300    0.0000 C   0  0  1  0  0  0
    3.0984    3.6307    0.0000 C   0  0
    1.8935    4.5024    0.0000 C   0  0
    2.3710    5.9243    0.0000 O   0  0
    3.8710    5.9095    0.0000 C   0  0
    4.3204    4.4785    0.0000 C   0  0
    1.7500    2.8600    0.0000 C   0  0
    1.2741   -1.4433    0.0000 C   0  0
   -4.5747   -4.4224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
  9 15  1  1
  8 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  1  0
 20 21  1  1
 19 21  1  1
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 18  1  0
 25 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 18 31  1  6
  7 32  1  1
  2 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18567

> <plate>
PLATE 007

> <well>
F11

> <supplier_cmpd_name>
Obacunone

> <ctcr_id>
12393

> <supplier_cmpd_id>
T3390

> <smiles>
CC1([C@@H]2CC(=O)[C@@]3([C@@H]([C@]2(C=CC(=O)O1)C)CC[C@@]1([C@@]23[C@H](O2)C(=O)O[C@H]1c1cocc1)C)C)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Obacunone,751-03-1,751031,OBACUNON,"Obacunoic acid, eta-lactone","Obacunoic acid, etalactone",AI3-37934,AI337934,CHEBI:7713,"Tricoccin S3",eta-lactone,etalactone,"CCRIS 8657","Tricoccin S3;",MLS00247
3187,"Obacunone, analytical standard",SCHEMBL564187,CHEMBL404140,DTXSID20996592,HMS2198M14,EX-A4868,EXA4868,HY,T3390}

> <pdid>
PD056590

> <targets>
{Aromatase,Nrf2,"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{119041}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18568

> <plate>
PLATE 007

> <well>
F12

> <supplier_cmpd_name>
Cabozantinib hydrochloride (849217-68-1(free base))

> <ctcr_id>
3519

> <supplier_cmpd_id>
T5164

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

> <pd_targets>
{MST1R,MET,KDR,RET,KIT,FLT3,TEK,EGFR,FLT1,AXL,SRC,FGFR1,AURKA,FLT4,KIF5B,CCDC6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","Tyrosine pr
otein kinase FGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src fa
mily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growt
h factor receptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by MST1","Axon guidance","Signaling by VEGF","Signaling by K
IT in disease","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","GPCR downstream signalling","Signaling by NTRKs","Signaling by FGFR in disease","Generic Transcription Pathway","Semaphorin inte
ractions","VEGFA-VEGFR2 Pathway","RET signaling","Drug resistance of KIT mutants","Insulin receptor signalling cascade","RAF/MAP kinase cascade","G alpha (q) signalling events","VEGF ligand-receptor i
nteractions","Signaling by NTRK1 (TRKA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant
 KIT mutants","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Signalling to ERKs","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Signaling by activated point mutants
 of FGFR1","Regulation of TP53 Activity through Phosphorylation","p38MAPK events"}

> <broad_targets>
{KDR,MET,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{SB20062,Cabozantinib,849217-68-1,849217681,Cometriq,XL184,XL-184,BMS-907351,BMS907351,"XL 184","BMS 907351","Cabozantinib (XL184, BMS-907351)","Cabozantinib (XL184, BMS907351)",UNII-1C39JW444G,UNII1C
39JW444G,CHEBI:72317,"XL-184 free base","XL184 free base",1C39JW444G,MFCD20926324,"Cabometyx (TN)","Cometriq (TN)",Cabo,T2586,T5164,761068,S1119,"Cabozantinib hydrochloride (849217-68-1(free base))",c
abozantinib}

> <pdid>
PD003215

> <targets>
{VEGFR,c-Kit,Tie-2,Axl,FLT3,c-Met,Apoptosis,c-Met/HGFR,TAM Receptor}

> <classes>
{Tyrosine kinase inhibitor,Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25102847}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -4.5468    6.8759    0.0000 O   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -5.8863    4.6501    0.0000 O   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  1  0  0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
    1.9200    1.4500    0.0000 C   0  0  1  0  0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  1  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    0.6493    0.7959    0.0000 C   0  0
   -0.6737    0.0889    0.0000 O   0  0
    0.6980    2.2959    0.0000 O   0  0
   -0.5754    3.0886    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
  4 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18569

> <plate>
PLATE 007

> <well>
F13

> <supplier_cmpd_name>
Pseudolaric Acid B

> <ctcr_id>
11460

> <supplier_cmpd_id>
T1922

> <smiles>
O=C(O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CCC(=CC3)C(=O)OC)C(=O)OC)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 8110",ZINC33953227,AKOS015897130,AC-6065,AC6065,3B1-008274,3B1008274,T1922,"Pseudolaric Acid B"}

> <pdid>
PD098564

> <targets>
{p38,Apoptosis,Autophagy,Ferroptosis,Fungal,HBV}

> <classes>
{MAPK,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{6436202}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5795   -7.5040    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 C   0  0
   -1.2625   -9.7489    0.0000 C   0  0
    0.0417  -10.4898    0.0000 C   0  0
    1.3355   -9.7309    0.0000 C   0  0
    1.3251   -8.2309    0.0000 C   0  0
    0.0209   -7.4899    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 24 32  1  0
 32 33  2  3
 33 21  1  0
 19 34  2  3
 34  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18570

> <plate>
PLATE 007

> <well>
F14

> <supplier_cmpd_name>
G-749

> <ctcr_id>
11448

> <supplier_cmpd_id>
T2620

> <smiles>
CN1CCC(CC1)NC1=NC2=C(C(=O)NC=C2Br)C(NC2=CC=C(OC3=CC=CC=C3)C=C2)=N1

> <pd_targets>
{MERTK,FLT3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,
Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by Insulin receptor","Insulin receptor signalling cascade","IRS-m
ediated signalling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74,G-749,G749,1457983-28-6,1457983286,UNII-B06W426B66,UNIIB06W426B66,B06W426B66,C25H25BrN6O2,GTPL8108,CHEMBL4544478,SCHEMBL15265027,AOB87764,BCP11201,EX-A1074,EXA1074,2183AH,MFCD28167815,s7545,ZINC95
644293,AKOS026750566,CCG-269863,CCG269863,CS-3343,CS3343,NCGC00386412-04,NCGC0038641204,AC-33000,AC33000,BS-15433,BS15433,DA-33613,DA33613,HY-1,HY1,T2620}

> <pdid>
PD021556

> <targets>
{FLT3,"Aurora B",RET,"FLT3 (D835Y)",Mer}

> <classes>
{"Cell Cycle/Checkpoint",Angiogenesis,Apoptosis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic}

> <pubchem_cids>
{78357765}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
    0.2425   -6.9344    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    1.4840    7.2343    0.0000 F   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 C   0  0
   -7.3276    3.0437    0.0000 C   0  0
   -7.9360    1.6729    0.0000 C   0  0
    6.3536    1.6499    0.0000 C   0  0
    6.3536    0.1499    0.0000 S   0  0
    6.3536   -1.3501    0.0000 O   0  0
    5.0543   -0.5997    0.0000 O   0  0
    7.6529   -0.5997    0.0000 O   0  0
   11.4536    1.6499    0.0000 C   0  0
   11.4536    0.1499    0.0000 S   0  0
   11.4536   -1.3501    0.0000 O   0  0
   10.1543   -0.5997    0.0000 O   0  0
   12.7529   -0.5997    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 18 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18571

> <plate>
PLATE 007

> <well>
F15

> <supplier_cmpd_name>
Ralimetinib Mesylate

> <ctcr_id>
6238

> <supplier_cmpd_id>
T6047

> <smiles>
CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C.C[S](O)(=O)=O.C[S](O)(=O)=O

> <pd_targets>
{MAPK14,MAPK11}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCG-270240,CCG270240,BCP9000872,LY2228820,862507-23-1,862507231,"Ralimetinib Mesylate","LY2228820 diMesylate","Ralimetinib dimesylate",UNII-QUW7B71FO9,UNIIQUW7B71FO9,"862507-23-1 (mesylate)","8625072
31 (mesylate)","LY 2228820",QUW7B71FO9,"Ralimetinib mesylate (USAN)",LY-2228820,"LY2228820 2MsOH",cc-430,cc430,SCH,T6047,S1494}

> <pdid>
PD016528

> <targets>
{"p38 MAPK",Apoptosis,Autophagy}

> <classes>
{MAPK,Apoptosis,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{11570805}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
   -6.7067   -5.4806    0.0000 C   0  0
   -6.0010   -6.8043    0.0000 C   0  0
   -4.7268   -6.0836    0.0000 N   0  0
   -5.3830   -4.7750    0.0000 C   0  0
   -3.2902   -6.5179    0.0000 C   0  0
   -2.1996   -5.4957    0.0000 C   0  0
   -0.7002   -5.5411    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1541   -3.9964    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    7.4890   -3.0866    0.0000 O   0  0
    8.9288   -2.6628    0.0000 C   0  0
   10.0163   -3.6970    0.0000 C   0  0
   11.4559   -3.2755    0.0000 C   0  0
   12.5408   -4.3114    0.0000 C   0  0
   12.1862   -5.7688    0.0000 C   0  0
   10.7466   -6.1904    0.0000 C   0  0
    9.6617   -5.1546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  6  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 10  1  0
 14 19  1  0
 12 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18572

> <plate>
PLATE 007

> <well>
F16

> <supplier_cmpd_name>
NVP-AEW541

> <ctcr_id>
7088

> <supplier_cmpd_id>
T6080

> <smiles>
C1CN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6

> <pd_targets>
{IGF1R,INSR,KIT,AURKA,FLT3,FLT1,CHEK2,PRKD2,RPS6KB1,MARK3,MARK2,CDC42BPA,LIMK1,KDR,LCK,FGFR1,ERBB4,BLK,SRC,STK3,CSNK1D,ROCK2,FLT4,LYN,ROCK1,PLK4,CSF1R,PRKCD,AURKB,NEK2,ACVR1,PDPK1,PIK3CG,FGFR4,EGFR,PD
GFRA,FGFR2,RET,GSC2,KCNH2,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Other protein kinase group","CAMK protein kinase group","AGC protein kinase group","TKL protein kinase 
group","STE protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 
family","CAMK protein kinase PKD family","AGC protein kinase RSK family","CAMK protein kinase CAMK1 family","AGC protein kinase DMPK family","TKL protein kinase LISK family","Tyrosine protein kinase S
rc family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","CK1 protein kinase CK1 family","Other protein kinase PLK family","AGC protein 
kinase PKC family","Other protein kinase NEK family","AGC protein kinase p70 subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase GEK subfamily","TKL protein kinase LIMK subfamily","STE
 protein kinase MST subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","Ion channel",Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated po
tassium channel","TKL protein kinase STKR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tec family","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family",Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmo
dulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Other protein kinases","CAMK-like
 (CAMKL) family","Protein kinase D (PKD) family","RSK family","DMPK family","TKL: Tyrosine kinase-like","STE20 family","Casein kinase 1 (CK1) family","Protein kinase C (PKC) family","Aurora kinase (Au
r) family","CHK1 subfamily","p70 subfamily","MARK subfamily","GEK subfamily","LIM domain kinase (LISK) family","Non-receptor tyrosine kinases (nRTKs)","MST subfamily","Rho kinase","Polo-like kinase (P
LK) family","Delta subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth fact
or) receptor family","LIMK subfamily","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Ion channels","Voltage-g
ated ion channels","Lipid modifying kinases","Potassium channels","PDK1 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Voltage-gated potassium channels","Receptor serine/threonine ki
nase (RSTK) family","Type I receptor serine/threonine kinases","Type XIV RTKs: RET","Tec family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","PIP3 activates AKT s
ignaling","IGF1R signaling cascade","Negative regulation of the PI3K/AKT network","IRS-related events triggered by IGF1R",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Disease,"Gene expression (Tra
nscription)",Metabolism,"Developmental Biology","Neuronal System","Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Met
abolism of lipids","MTOR signalling","Nervous system development","Infectious disease","Transmission across Chemical Synapses","Signaling by Hippo",Mitotic,"Signaling by KIT in disease","Generic Trans
cription Pathway","Signaling by Insulin receptor","Signaling by VEGF","Sphingolipid metabolism","mTORC1-mediated signalling","Oncogenic MAPK signaling","Axon guidance","HIV Infection","Signaling by FG
FR in disease","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRKs","Mitotic G2-G2/M phases","Leishmania infection","DAG and IP3 signaling","M Phase","Regulation of m
itotic cell cycle","Drug resistance of KIT mutants","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","
Signaling by RAS mutants","Semaphorin interactions","VEGFA-VEGFR2 Pathway","Host Interactions of HIV factors","Signaling by FGFR1 in disease","Activation of NMDA receptors and postsynaptic events","Tr
anscriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by VENTX","CaM pathway","Mitotic Metaphase and An
aphase","APC/C-mediated degradation of cell cycle proteins","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity","IRS-mediated signalling","VEGF binds to VEGFR leading to receptor dimerizat
ion","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","FGFR1 mutant receptor 
activation","Post NMDA receptor activation events","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","Centrosome maturation","Anti-inflammatory response favouring
 Leishmania parasite infection","Calmodulin induced events","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Phosp
horylation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruitin
g them to clathrin adapters","Signaling by activated point mutants of FGFR1","Long-term potentiation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the ce
ntrosome","FCGR3A-mediated IL10 synthesis","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation",
"p38MAPK events","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","APC-Cdc20 mediated degradation of Nek
2A","Muscle contraction","Signaling by GPCR","Cardiac conduction","Phospholipid metabolism","Signaling by FGFR","GPCR downstream signalling","Signaling by PDGFR in disease","Phase 3 - rapid repolarisa
tion","PI Metabolism","Signaling by FGFR4","G alpha (q) signalling events","Drug resistance of PDGFR mutants","Signaling by FGFR2 in disease","RET signaling","Parasite infection","Synthesis of PIPs at
 the plasma membrane","Downstream signaling of activated FGFR4","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mutants","FGFR2 mutant receptor activation","Leishmania pha
gocytosis","FRS-mediated FGFR4 signaling","EGFR Transactivation by Gastrin","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{IGF1R,INSR}

> <broad_moa>
{"IGF-1 inhibitor"}

> <synonyms>
{NVP-AEW541,NVPAEW541,"NVP AEW541",475489-16-8,475489168,"475489 16 8",AEW-541,AEW541,"AEW 541",475488-34-7,475488347,"475488 34 7","NVP-AEW 541","NVPAEW 541","NVP AEW 541",UNII-97QB5037VR,UNII97QB503
7VR,"UNII 97QB5037VR",CHEMBL1614712,"AEW-541 free","AEW541 free",S1034}

> <pdid>
PD003220

> <targets>
{IGF-1R}

> <classes>
{}

> <pubchem_cids>
{11476171}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -2.5765    7.5048    0.0000 O   0  0
   -1.2731    8.2489    0.0000 C   0  0
    0.0208    7.4899    0.0000 N   0  0
    1.3250    8.2309    0.0000 C   0  0
    1.3354    9.7309    0.0000 C   0  0
    0.0416   10.4898    0.0000 C   0  0
   -1.2626    9.7488    0.0000 C   0  0
   -2.5571   10.5082    0.0000 C   0  0
   -3.8625    9.7693    0.0000 C   0  0
   -5.1552   10.5304    0.0000 C   0  0
   -5.1424   12.0303    0.0000 N   0  0
   -3.8370   12.7692    0.0000 C   0  0
   -3.8243   14.2692    0.0000 N   0  0
   -2.5444   12.0082    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 15 30  1  0
 30 31  2  0
 31 12  1  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  7  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18573

> <plate>
PLATE 007

> <well>
F17

> <supplier_cmpd_name>
AMG-900

> <ctcr_id>
3938

> <supplier_cmpd_id>
T6380

> <smiles>
Cc1csc(c1)c2nnc(Nc3ccc(Oc4ncccc4c5ccnc(N)n5)cc3)c6ccccc26

> <pd_targets>
{AURKC,AURKB,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53
","Mitotic Anaphase","Regulation of TP53 Activity","Separation of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{AMG-900,AMG900,"AMG 900",945595-80-2,945595802,UNII-9R2G075611,UNII9R2G075611,9R2G075611,ZINC43208325,cc-2,cc2,MLS006011192,SCHEMBL503564,C28H21N7OS,GTPL8060,CHEMBL2140408,AMG900/AMG-900,AMG900/AMG90
0,DTXSID90241526,HMS3656H17,BCP02552,EX-A1793,EXA1793,ABP000946,BDBM50466803,NSC761069,NSC799331,T6380,S2719}

> <pdid>
PD003228

> <targets>
{"Aurora Kinase"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24856041}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 N   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.3543    7.4758    0.0000 C   0  0
   -6.8231    7.7802    0.0000 C   0  0
   -7.4401    9.1474    0.0000 C   0  0
   -7.5665    6.4774    0.0000 N   0  0
   -6.5572    5.3678    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 S   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 N   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -3.8651   -5.2437    0.0000 O   0  0
   -5.1483   -7.5033    0.0000 C   0  0
   -4.3923   -8.7072    0.0000 C   0  0
   -5.8923   -8.7147    0.0000 C   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 12  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 19 33  2  0
 33  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18574

> <plate>
PLATE 007

> <well>
F18

> <supplier_cmpd_name>
Tozasertib

> <ctcr_id>
5907

> <supplier_cmpd_id>
T2509

> <smiles>
CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

> <pd_targets>
{MAPKAPK2,NTRK1,MAP4K4,MAP4K1,STK4,AAK1,LYN,SRC,KDR,KIT,PDGFRA,CAMK1,NUAK1,MAP4K3,CHEK1,BRSK1,TYRO3,ROS1,RPS6KA2,CDKL5,TBK1,RIOK2,TAOK1,DDR1,MERTK,MET,TIE1,ABL1,FGFR1,LCK,PRKAA1,CSK,PRPF4B,CDKL2,MAP2K
5,AURKC,FLT3,AURKAIP1,INSR,PRKAA2,CDK16,JAK2,RET,MYLK,IKBKE,STK11,MARK3,AURKA,AURKB,PLK4,ALK,AURKB-A,PAK4,PAK2,MST1R,EIF2AK4,INSRR,NTRK3,EPHA2,EPHA1,TYK2,LIMK1,TESK1,PHKG1,PIP5K1A,MAP3K10,MYLK2,JAK3,N
EK5,PKN1,WEE2,SBK3,MELK,SYK,TNK1,SIK1,BCR,YES1,MAP2K2,CSNK2A1,MAP3K9,RIOK1,MAP3K11,CAMK1D,PAK3,PAK1,LIMK2,EPHA3,STK10,STK26,IGF1R,EPHB1,EPHB4,MYLK4,BTK,TEC,TGFBR1,PKNB,MAPK10,TNIK,PTK2B,DCLK3,MYLK3,CS
NK2A2,FGFR3,MAP3K4,STK24,MAP2K1,SIK2,MAP3K13,FER,PKN2,ABL2,STK3,GAK,ACVR1,BLK,FYN,FLT1,RIOK3,DDR2,ACVRL1,LATS1,LATS2,PRKCQ,PRKD2,FGFR4,FGR,MAP3K12,RIPK1,MINK1,MAP3K3,EPHB6,SRPK3,RIPK4,CDK11A,CSF1R,FRK
,MAP3K19,EPHA4,FGFR2,ITK,CDKL3,ERBB3,SLK,TEK,TAOK3,BMPR2,RPS6KB1,PDGFRB,NTRK2,FES,MAPK14,SRPK1,PAK5,MAP2K6,BMX,MAP4K5,RPS6KA3,MARK2,MARK1,DAPK3,TXK,IRAK3,RPS6KA1,JAK1,PHKG2,STK16,CDK11B,STK25,MARK4,WE
E1,TLK1,MUSK,AXL,CDK19,MAP3K7,LRRK2,NUAK2,BMP2K,PIP4K2B,TAOK2,BMPR1B,ANKK1,ERN1,CDK17,CAMKK1,ULK3,SRPK2,HUNK,EPHA6,EGFR,FLT4,EPHA8,GRK4,LTK,TNK2,NEK7,MAP3K20,MKNK2,MAP3K2,TTK,PAK6,HCK,MAPK7,DLK1,CYP19
A1,MAP4K2,IRAK4,EPHB2,STK17A,P2RY14,PRKCZ,STK38L,PDPK1,CAMK1G}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,Transferase,"Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 19","Small molecule receptor (fam
ily A GPCR)","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","AGC protein kinase group","CMGC protein kinase group","Atypical protein kina
se group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Trk family","STE protein kina
se STE20 family","Other protein kinase NAK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family"
,"Tyrosine protein kinase Axl family","Tyrosine protein kinase Sev family","AGC protein kinase RSK family","CMGC protein kinase CDKL family","Other protein kinase IKK family","Atypical protein kinase 
RIO family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","T
yrosine protein kinase Csk family","STE protein kinase STE7 family","Other protein kinase AUR family","Tyrosine protein kinase InsR family","CMGC protein kinase CDK family","Tyrosine protein kinase Ja
kA family","Tyrosine protein kinase Ret family","CAMK protein kinase MLCK family","Other protein kinase PLK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein
 kinase Eph family","TKL protein kinase LISK family","CAMK protein kinase PHk family","TKL protein kinase MLK family","Other protein kinase NEK family","AGC protein kinase PKN family","Other protein k
inase WEE family","Other protein kinase NKF1 family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Ack family","Atypical protein kinase BCR family","Other protein kinase CK2 family","T
yrosine protein kinase Tec family","CMGC protein kinase MAPK family","Tyrosine protein kinase Fak family","CAMK protein kinase DCAMK1 family","STE protein kinase STE11 family","Tyrosine protein kinase
 Fer family","AGC protein kinase NDR family","AGC protein kinase PKC family","CAMK protein kinase PKD family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Tyrosine protein kinas
e EGFR family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","Other protein kinase TLK family","Tyrosine protein kinase Musk family","TKL protein kinase LRRK family","Other protei
n kinase CAMKK family","Other protein kinase ULK family","AGC protein kinase GRK family","Tyrosine protein kinase Alk family","Other protein kinase TTK family","Cytochrome P450 19A1","Purine receptor"
,"AGC protein kinase PDK1 subfamily","CAMK protein kinase MAPKAPK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","STE protein kinase MST subfamily","CAMK protein kina
se NuaK subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase RSK subfamily","Atypical protein kinase RIO2 subfamily","STE protein kinase TAO subfami
ly","CAMK protein kinase AMPK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MARK subfamily","TKL protein kinase STKR Type 1 subfamily","STE 
protein kinase PAKB subfamily","STE protein kinase PAKA subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase TESK subfamily","TKL protein kinase MLK
 subfamily","Other protein kinase WEE1","CAMK protein kinase MELK subfamily","CAMK protein kinase QIK subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase SLK subfamily","STE protei
n kinase YSK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily","TKL protein kinase STKR1","Tyrosine protein kinase SrcA","Atypical protein kinase RIO3 subfamily","AGC p
rotein kinase PKC delta subfamily","STE protein kinase MEKK2","CMGC protein kinase PITSLRE subfamily","TKL protein kinase STKR Type 2 subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase
 p38 subfamily","CMGC protein kinase CDK8 subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase Meta subfamily","AGC protein kinase GRK subfamily","CAMK pr
otein kinase MNK subfamily","CMGC protein kinase ERK5","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","G protein-coupled receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases",CYP11,CYP17,CYP19,"CYP2
0 and CYP21 families","P2Y receptors","MAPK-Activated Protein Kinase (MAPKAPK) family","TK: Tyrosine kinase","STE20 family","Other protein kinases","CAMK1 family","CAMK-like (CAMKL) family","RSK famil
y","Cyclin-dependent kinase-like (CDKL) family","RIO family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE7 family","Cyclin-dependent kinase (CDK) family","Myosin
 Light Chain Kinase (MLCK) family","TKL: Tyrosine kinase-like","Phosphorylase kinase (PHK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase N (PKN) fam
ily","Mitogen-activated protein kinases (MAP kinases)","DCAMKL family","STE11 family","NDR family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","SRPK family","Death-associated kinas
e (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","G protein-coupled receptor kinases (GRKs)","PDK1 family","MAPKAPK subfamily","Receptor tyrosine kinases (RT
Ks)","MSN subfamily","KHS subfamily","MST subfamily","NAK family","Non-receptor tyrosine kinases (nRTKs)","NuaK subfamily","CHK1 subfamily","BRSK subfamily","RSK subfamily","IKK family","RIO2 subfamil
y","TAO subfamily","AMPK subfamily","PRP4 subfamily","Aurora kinase (Aur) family","TAIRE subfamily","LKB subfamily","MARK subfamily","Polo-like kinase (PLK) family","PAKB subfamily","PAKA subfamily","
PEK family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","WEE family","NKF1 family","MELK subfamily","QIK subfami
ly","Casein kinase 2 (CK2) family","RIO1 subfamily","SLK subfamily","YSK subfamily","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Numb-associated kinase (NAK) family","RIO3 subfami
ly","Delta subfamily","Receptor interacting protein kinase (RIPK) family","PITSLRE subfamily","STE20 subfamily","p70 subfamily","p38 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family"
,"Tousled-like kinase (TLK) family","CDK8 subfamily","Leucine-rich repeat kinase (LRRK) family","IRE family","CAMKK family","Unc-51-like kinase (ULK) family","HUNK subfamily","GRK4 subfamily","MKN sub
family","TTK family","ERK subfamily","Iota subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III
 RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XVII RTKs: ROS receptors","Type XVI RTKs: DDR (collagen receptor) family","Type X RTK
s: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Csk family","Type I
I RTKs: Insulin receptor family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","GCN2 subfamily","Type XIII RTKs: Ephrin receptor fa
mily","LIMK subfamily","TESK subfamily","MLK subfamily","Syk family","Ack family","Tec family","Type I receptor serine/threonine kinases","Fak family","LZK subfamily","Fer family","Type I RTKs: ErbB (
epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","Type IX RTKs: MuSK","TAK1 subfamily","Meta subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli","Vesicle-mediated transport",Disease,"Neuronal System","Gene expression (Transcription)","DNA Repair","Metabolism of RNA
","Cell Cycle","Extracellular matrix organization",Hemostasis,"Developmental Biology","Metabolism of proteins","Cell-Cell communication",Metabolism,"Circadian Clock","Programmed Cell Death","Organelle
 biogenesis and maintenance","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cellular responses to stress","Signaling by Hippo","Membrane Trafficking","Infectious disease","Diseases o
f signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","rRNA processing",Mit
otic,"Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Nervous system development",Translation,"Intracellular signaling by second messengers","Signaling by Rho
 GTPases","Cytokine Signaling in Immune system","Cell junction organization","Metabolism of carbohydrates","Metabolism of lipids",Apoptosis,"Signaling by TGFB family members","Signaling by GPCR","Adap
tive Immune System","MAPK family signaling cascades","MTOR signalling","Cilium Assembly","Cell Cycle Checkpoints","ECM proteoglycans","Signaling by Non-Receptor Tyrosine Kinases","Unfolded Protein Res
ponse (UPR)","Signaling by Hedgehog","Signaling by NOTCH","Biological oxidations","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","Signaling by NTRKs","Cellular Senescence","Clathrin-me
diated endocytosis","Leishmania infection","Signaling by VEGF","Signaling by KIT in disease","Signaling by PDGFR in disease","Neurotransmitter receptors and postsynaptic signal transmission","Generic 
Transcription Pathway","Homology Directed Repair","rRNA processing in the nucleus and cytosol","M Phase","Axon guidance","Signaling by FGFR in disease","HIV Infection","Oncogenic MAPK signaling","Sign
aling by Insulin receptor","Mitochondrial translation","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S transition","RHO GTPase Effectors","Mitotic G2-G2/M phases","Signaling by MST1","Respon
se of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Cell-extracellular matrix interactions","Glycogen metabolism","Phospholipid metabolism","Signaling by Interleukins","Neutrophil d
egranulation","Apoptotic execution phase","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by SCF-KIT","trans-Golgi Net
work Vesicle Budding","Signaling by BMP","GPCR downstream signalling","Sphingolipid metabolism","Signaling by FGFR","TCR signaling","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Caspase activa
tion via extrinsic apoptotic signalling pathway","Fc epsilon receptor (FCERI) signaling","Anchoring of the basal body to the plasma membrane","G2/M Checkpoints","Regulation of lipid metabolism by PPAR
alpha","Signaling by PTK6","IRE1alpha activates chaperones","Hedgehog 'on' state","Signaling by NOTCH1","Phase I - Functionalization of compounds","GPCR ligand binding","ESR-mediated signaling","Toll 
Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","Oxidative Stress Induced Senescence","Cargo recognition for clathrin-mediated endocytosis","Leishmania parasite growth and survival","VEGFA
-VEGFR2 Pathway","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Mitotic Metaphase and Anaphase","Semaphori
n interactions","Parasite infection","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Signaling by RAS mutants","Insulin receptor signalling cascade","Mitochondrial translation elon
gation","Negative regulation of the PI3K/AKT network","G1 Phase","RET signaling","RHO GTPases activate PAKs","G2/M Transition","Signaling by ROBO receptors","Signaling by NTRK3 (TRKC)","EPH-Ephrin sig
naling","Interferon alpha/beta signaling","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Glycogen breakdown (glycogenolysis)","PI Metabolism","Interleukin-2 fami
ly signaling","RHO GTPases activate PKNs","Apoptotic cleavage of cellular proteins","IGF1R signaling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer"
,"Signaling by FGFR3 in disease","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","VEGF ligand-receptor interactions","G alpha (i) signalling events","Sphingolipid de novo b
iosynthesis","Signaling by FGFR4","Interleukin-1 family signaling","Transcriptional Regulation by VENTX","PTEN Regulation","Signaling by FGFR2 in disease","Generation of second messenger molecules","R
AF/MAP kinase cascade","Caspase activation via Dependence Receptors in the absence of ligand","FCERI mediated Ca+2 mobilization","Toll Like Receptor 2 (TLR2) Cascade","Antiviral mechanism by IFN-stimu
lated genes","G2/M DNA damage checkpoint","PPARA activates gene expression","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","Mitotic Prophase","Activated NOTCH1 Transmits Signal to
 the Nucleus","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Extra-nuclear estrogen signaling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs"
,"Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","Post NMDA receptor acti
vation events","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","Mitotic Anaphase","Sema4D in semaphorin signaling","Leishmania phagocytosis"
,"FGFR1 mutant receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Signaling downstream of RAS mutants","Signalling to ERK5","IRS-mediated signalling",PI5P,"PP2A and 
IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","Centrosome maturation","Activation of RAC1","Activated NTRK3 signals through PI3K","EPHA-mediated growth cone collapse","Regulatio
n of IFNA signaling","Synthesis of PIPs at the plasma membrane","Interleukin-15 signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Ephrin sig
naling","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Interleukin-2 signaling","Signaling by FGFR3 point mutants in cance
r","Role of ABL in ROBO-SLIT signaling","RUNX1 regulates transcription of genes involved in BCR signaling","VEGF binds to VEGFR leading to receptor dimerization","Visual phototransduction","Downstream
 signaling of activated FGFR4","Interleukin-1 signaling","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Activation of TRKA receptors","CRMPs in Sema3A signaling","Toll
 Like Receptor TLR6:TLR2 Cascade","ISG15 antiviral mechanism","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Gastrin-CREB signalling pathway via PKC and MAPK","Nuclear Envelope Brea
kdown","Endogenous sterols","Nucleotide-like (purinergic) receptors","Estrogen-stimulated signaling through PRKCZ","MAP kinase activation","Prolonged ERK activation events","FCGR3A-mediated IL10 synth
esis","Signalling to RAS","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signa
ling","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Nef-mediates down 
modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Nef and signal tra
nsduction","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","The phototransduction cascade","FRS-mediated FGFR4 signaling","Recruitment of mitotic centrosome
 proteins and complexes","Activated point mutants of FGFR2","NGF-independant TRKA activation","Regulation of TP53 Activity through Acetylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane",
"EGFR Transactivation by Gastrin","Activation of NIMA Kinases NEK9",NEK6,NEK7,"P2Y receptors","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","AR
MS-mediated activation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","Lo
ss of Nlp from mitotic centrosomes","Frs2-mediated activation","Signaling by activated point mutants of FGFR3",Inactivation,"recovery and regulation of the phototransduction cascade","IKK complex recr
uitment mediated by RIP1","PI5P Regulates TP53 Acetylation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Regulation of TP53 Degradation","CREB phosphorylation","Activation of the AP
-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X68,Tozasertib,639089-54-6,639089546,VX-680,VX680,MK-0457,MK0457,"MK 0457","VX 680","VX-680 (MK-0457,Tozasertib)","VX680 (MK0457,Tozasertib)",UNII-234335M86K,UNII234335M86K,VX-68,VX68,"Tozasertib (VX
-680)","Tozasertib (VX680)",MK-045,MK045,L-001281814,L001281814,CHEMBL572878,936915-58-1,936915581,VX6,234335M86K,"Tozasertib (USAN)","Tozasertib (USAN:INN)","VE 465",T2509,S1048,TOZASERTIB}

> <pdid>
PD003407

> <targets>
{Aurora,ABL,"AURORA KINASES",FLT3,"Aurora Kinase",Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6131    7.4988    0.0000 C   0  0
    3.9147    8.2443    0.0000 C   0  0
    5.2111    7.4898    0.0000 C   0  0
    6.5127    8.2353    0.0000 O   0  0
    5.2059    5.9898    0.0000 C   0  0
    3.9043    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20  3  1  0
 20 21  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18575

> <plate>
PLATE 007

> <well>
F19

> <supplier_cmpd_name>
Salidroside

> <ctcr_id>
7507

> <supplier_cmpd_id>
T2717

> <smiles>
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{10338-51-9,10338519,Rhodioloside,Rhodosin,UNII-M983H6N1S9,UNIIM983H6N1S9,MFCD00210553,"2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside","2(4Hydroxyphenyl)ethyl betaDglucopyranoside",CHEBI:9009,CHEMBL
465208,"p-Hydroxyphenethyl glucopyranoside","pHydroxyphenethyl glucopyranoside",M983H6N1S9,DSSTox_CID_28960,DSSToxCID28960,DSSTox-CID-28960,"DSSTox CID 28960",DSSTox_RID_83225,DSSToxRID83225,DSSTox-RI
D-83225,"DSSTox RID 83225",DSSTox_GSID_49034,DSSToxGSID49034,DSSTox-GSID-49034,"DSSTox GSID 49034",C,S2396,Salidroside}

> <pdid>
PD000379

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{159278}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.9983  -16.0976    0.0000 F   0  0
    4.5303  -15.7897    0.0000 C   0  0
    3.5299  -16.9074    0.0000 F   0  0
    4.9978  -17.2150    0.0000 F   0  0
    4.0618  -14.3639    0.0000 C   0  0
    5.0618  -13.2458    0.0000 C   0  0
    4.5935  -11.8208    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 N   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    2.1253  -12.6318    0.0000 C   0  0
    2.5935  -14.0568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
 14 26  1  0
 26 27  2  0
 27 11  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18576

> <plate>
PLATE 007

> <well>
F20

> <supplier_cmpd_name>
FLT3-IN-2

> <ctcr_id>
12394

> <supplier_cmpd_id>
T1938

> <smiles>
FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LT3IN,FLT3-IN-2,FLT3IN2,923562-23-6,923562236,STK321130,SCHEMBL1267746,EX-A604,EXA604,BCP15254,MFCD29472260,STK321130FLT3-IN-2),STK321130FLT3IN2),ZINC115706242,CS-5114,CS5114,BS-18247,BS18247,HY-1874
4,HY18744,"L-01,324","L01,324","STK-321130;STK 321130; FLT3-IN-2","STK321130;STK 321130; FLT3IN2",T1938}

> <pdid>
PD055882

> <targets>
{FLT3}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{59593294}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 60  0  0  1  0            999 V2000
   -8.8413   -2.4983    0.0000 C   0  0
   -9.6765   -1.2523    0.0000 O   0  0
   -9.0155    0.0951    0.0000 C   0  0  2  0  0  0
   -7.5187    0.1933    0.0000 C   0  0
   -6.8553    1.5387    0.0000 C   0  0  1  0  0  0
   -7.6888    2.7858    0.0000 C   0  0
   -9.1855    2.6876    0.0000 C   0  0
   -9.8489    1.3423    0.0000 C   0  0  1  0  0  0
  -11.3457    1.2441    0.0000 O   0  0
   -5.3575    1.6339    0.0000 C   0  0
   -4.5253    0.3848    0.0000 C   0  0
   -5.1910   -0.9594    0.0000 C   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.2500    1.7900    0.0000 O   0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -0.3600    3.1800    0.0000 C   0  0  2  0  0  0
   -1.4000    4.1800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
    1.3600    4.9600    0.0000 C   0  0
    0.9900    3.5700    0.0000 N   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  2  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    4.3400    0.9300    0.0000 O   0  0
    5.6200    0.1000    0.0000 C   0  0  2  0  0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    4.3000   -2.4200    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  1  0  0  0
    5.9693   -4.4504    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    1.2900   -6.0600    0.0000 C   0  0
   -0.4500   -6.6300    0.0000 C   0  0  1  0  0  0
   -0.7848   -8.0861    0.0000 C   0  0
    0.3142   -9.1081    0.0000 C   0  0
   -0.0202  -10.5704    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -2.5600   -2.1500    0.0000 C   0  0  2  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -2.0600   -0.7300    0.0000 C   0  0  1  0  0  0
   -0.5813   -0.4783    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
    6.8303   -2.1506    0.0000 O   0  0
    7.6766   -1.6179    0.0000 C   0  0
    6.9800    0.7100    0.0000 C   0  0  2  0  0  0
    7.0800    2.2400    0.0000 C   0  0
    5.8600    3.0600    0.0000 C   0  0  1  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    8.2040   -0.1575    0.0000 O   0  0
    8.1116   -1.1532    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  2  0
 11 12  1  0
 13 11  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  2  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 13  1  0
 47 48  1  6
 36 49  1  0
 31 50  1  1
 50 51  1  0
 30 52  1  0
 52 53  1  0
 53 54  1  0
 54 27  1  0
 54 55  1  6
 52 56  1  6
 56 57  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18577

> <plate>
PLATE 007

> <well>
F21

> <supplier_cmpd_name>
Tacrolimus

> <ctcr_id>
269

> <supplier_cmpd_id>
T2144

> <smiles>
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC

> <pd_targets>
{MTOR,RORC,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,PPP3CA,FKBP5,FKBP1B,NR1I2,FTL,SF3B3,SLCO1B1,ABCC2,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other nuclear protein",Transporter,Kinase,"Nuclear receptor","Cytochrome P450",Isomerase,Phosphatase,"Electrochemical transporter","Primary activ
e transporter","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Protein Phosphatase","SLC superfamily of solute carriers","ATP-binding cassette","Atypical protein ki
nase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine/threonine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","SLC21/SLCO family of organ
ic anion transporting polypeptides","ABCC subfamily","ABCB subfamily","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P4
50 3A5","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Peptidyl-prolyl cis/trans isomerases","SLC superfamily of solute carriers","ATP-binding cassette t
ransporter family",Atypical,"1F. Retinoic acid-related orphans","CYP3 family","1I. Vitamin D receptor-like receptors","SLCO family of organic anion transporting polypeptides","ABCC subfamily","ABCB su
bfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Signal Transduction","Muscle contraction","Metabolism of proteins","Vesicle-mediated transport","Metabolism of RNA","RNA Polymerase II Transcript
ion","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cardiac conduction","Post-translational protein modification","Memb
rane Trafficking","Metabolism of lipids","Processing of Capped Intron-Containing Pre-mRNA","Disorders of transmembrane transporters","Generic Transcription Pathway","Phase I - Functionalization of com
pounds","Signaling by TGF-beta Receptor Complex in Cancer","GPCR downstream signalling","Ion homeostasis",SUMOylation,"trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving me
diators (SPMs)","mRNA Splicing","Metabolism of steroids","ABC transporter disorders","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate
 type","Loss of Function of TGFBR1 in Cancer","G alpha (i) signalling events","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle Biogenesis","B
iosynthesis of DHA-derived SPMs","mRNA Splicing - Major Pathway","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Ce
ll Migration",Xenobiotics,"TGFBR1 LBD Mutants in Cancer","Opioid Signalling","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Biosynthesis of maresins","Recy
cling of bile acids and salts","Synthesis of bile acids and bile salts","Regulation of TP53 Expression and Degradation","DARPP-32 events","Biosynthesis of maresin-like SPMs","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{tacrolimus,Fujimycin,Prograf,104987-11-3,104987113,Protopic,FK506,"Tacrolimus anhydrous",Advagraf,Modigraf,Protopy,Fk-506,Fk506,"Anhydrous Tacrolimus","tacrolimus (fk506)","FK 506",FR-900506,FR900506
,8-DEETHYL-8-(BUT-3-ENYL)-ASCOMYCIN,8DEETHYL8(BUT3ENYL)ASCOMYCIN,UNII-Y5L2157C4J,UNIIY5L2157C4J,"Astagraf XL",FR,T2144,S5003,1503968,Tacrolimus,TACROLIMUS}

> <pdid>
PD002855

> <targets>
{}

> <classes>
{"immune suppressant",antifungal}

> <pubchem_cids>
{445643}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
   10.0511  -14.7351    0.0000 C   0  0
    9.4065  -13.3807    0.0000 C   0  0
    7.9112  -13.2621    0.0000 C   0  0
    8.5560  -14.6162    0.0000 C   0  0
   10.2555  -12.1461    0.0000 C   0  0
   11.7550  -12.1072    0.0000 O   0  0
   12.1813  -10.6691    0.0000 N   0  0
   10.9460   -9.8410    0.0000 C   0  0
   10.9040   -8.3408    0.0000 N   0  0
    9.5842   -7.6262    0.0000 C   0  0
    8.3064   -8.4119    0.0000 O   0  0
    9.5422   -6.1260    0.0000 N   0  0
    8.2224   -5.4114    0.0000 C   0  0
    8.1783   -3.9120    0.0000 C   0  0
    6.8578   -3.2005    0.0000 C   0  0
    5.5861   -3.9865    0.0000 C   0  0
    5.6255   -5.4877    0.0000 C   0  0
    6.9460   -6.1992    0.0000 C   0  0
    4.2151   -3.3761    0.0000 C   0  0
    3.9032   -1.9089    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.9160   -4.1261    0.0000 N   0  0
    9.7551  -10.7320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 25 35  1  0
 35 36  2  0
 36 22  1  0
 36 37  1  0
 37 38  1  0
 38 21  1  0
 38 39  2  0
 39 19  1  0
  8 40  1  0
 40  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18578

> <plate>
PLATE 007

> <well>
F22

> <supplier_cmpd_name>
Quizartinib

> <ctcr_id>
5565

> <supplier_cmpd_id>
T2066

> <smiles>
CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cn4c5ccc(OCCN6CCOCC6)cc5sc4n3)c1

> <pd_targets>
{EPHA3,EPHA6,MKNK2,MAP3K7,PDGFRB,RET,MAPK15,FRK,HIPK4,STK10,NTRK2,FLT1,FLT3,KIT,PDGFRA,KDR,DDR1,MAP4K4,NTRK1,RIPK1,RIPK2,CSF1R,NTRK3,MAP3K19,EPHA7,SLK,ABL1,FLT4,MUSK,MYLK,LYN,DDR2,EPHB6,MAP4K5,TNIK,LC
K,MYLK3,TIE1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine
 protein kinase Eph family","CAMK protein kinase MAPKAPK family","TKL protein kinase MLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","STE protein kinase STE20 family","Tyrosine protein kinase Trk family","Tyrosine protein kinase VEGFR family","Tyrosine pr
otein kinase DDR family","TKL protein kinase RIPK family","STE protein kinase STE11 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Musk family","CAMK protein kinase MLCK family"
,"Tyrosine protein kinase Tie family","CAMK protein kinase MNK subfamily","TKL protein kinase TAK1 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","STE protein kinas
e MSN subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)
","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Myosin Light Chain Kinase (MLCK) family","Receptor tyrosine kinases (RTKs)","MKN subfamily","Mixed Line
age Kinase (MLK) family","Erk7 subfamily","Non-receptor tyrosine kinases (nRTKs)","HIPK subfamily","SLK subfamily","MSN subfamily","Receptor interacting protein kinase (RIPK) family","STE20 subfamily"
,"KHS subfamily","Type XIII RTKs: Ephrin receptor family","TAK1 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Src family","Type VII RTKs: Neurotrophin recepto
r/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Type IX RTKs: MuSK","Type XII RTKs: TIE family of 
angiopoietin receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Extracellular matrix organization","Cellular responses to external stimuli","Gene expression (Transcription)","Nervous system de
velopment","Innate Immune System","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messeng
ers","Non-integrin membrane-ECM interactions","Cellular responses to stress","RNA Polymerase II Transcription","Infectious disease","ECM proteoglycans","Signaling by Rho GTPases","Axon guidance","Toll
-like Receptor Cascades","PIP3 activates AKT signaling","Neutrophil degranulation","Signaling by NTRKs","Signaling by VEGF","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by 
PDGFR in disease","Cellular Senescence","Generic Transcription Pathway","Leishmania infection","RHO GTPase Effectors","HIV Infection","EPH-Ephrin signaling","Toll Like Receptor 4 (TLR4) Cascade","Nega
tive regulation of the PI3K/AKT network","RET signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Drug resistance of KIT
 mutants","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Oxidative Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by VENTX","Signaling by NTRK
3 (TRKC)","Parasite infection","RHO GTPases activate PAKs","Leishmania parasite growth and survival","Host Interactions of HIV factors","EPHA-mediated growth cone collapse","MyD88-independent TLR4 cas
cade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of TRKA receptors","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated s
ignalling","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","VEGFR2 mediated cell proliferation","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Activated NTRK3 
signals through PI3K","Leishmania phagocytosis","Anti-inflammatory response favouring Leishmania parasite infection","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease
 pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","NGF-independant TRKA activation","PI3K Cascade","Prolonged ERK activation events","MAP kinase activation","FCGR3A-mediated phagocytosis","FCGR3A-
mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRAF6-mediated induction of TAK1 complex within TLR4 complex","ARMS-mediated 
activation","IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{HY-13001,HY13001,Quizartinib,950769-58-1,950769581,AC220,"Quizartinib (AC220)",AC-220,"AC 220","Quizartinib HCl",UNII-7LA4O6Q0D3,UNII7LA4O6Q0D3,"Quizartinib freebase","AC 010220",AC010220,7LA4O6Q0D3,
CHEMBL576982,CHEBI:90217,ASP-2689,ASP2689,"950769-58-1 (free base)","950769581 (free base)",113282,T2066,S1526,quizartinib}

> <pdid>
PD003221

> <targets>
{FLT-3,Flt,FLT3,Apoptosis,Autophagy,"Ligand for Target Protein for PROTAC"}

> <classes>
{Angiogenesis,Apoptosis,Autophagy,PROTAC,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24889392}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.4010    1.4751    0.0000 C   0  0  1  0  0  0
  -11.6971    0.7183    0.0000 N   0  0
  -13.0010    1.4616    0.0000 C   0  0
  -13.0088    2.9615    0.0000 O   0  0
  -14.2970    0.7048    0.0000 O   0  0
  -15.6009    1.4480    0.0000 C   0  0  1  0  0  0
  -16.8970    0.6913    0.0000 C   0  0
  -18.2009    1.4345    0.0000 C   0  0
  -19.5040    2.1773    0.0000 N   0  0
  -15.6118    2.9488    0.0000 C   0  0
  -16.9158    3.6902    0.0000 C   0  0
  -10.4088    2.9751    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  3  0
 27 31  1  0
 31 32  1  0
 22 33  1  1
  7 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18579

> <plate>
PLATE 007

> <well>
G3

> <supplier_cmpd_name>
AVN944

> <ctcr_id>
11727

> <supplier_cmpd_id>
T1979

> <smiles>
c1(ocnc1)c1c(cc(cc1)NC(=O)Nc1cc(ccc1)[C@@H](NC(=O)O[C@@H](CC#N)CC)C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{AVN-944,AVN944,297730-17-7,297730177,"AVN 944",UNII-I3NPL1V48Q,UNIII3NPL1V48Q,I3NPL1V48Q,501345-02-4,501345024,CHEMBL3349001,SCHEMBL19784823,AOB5557,DTXSID80183921,EX-A778,EXA778,ZINC3963015,MFCD2220
0574,NSC767601,CS-3427,CS3427,NSC-767601,NCGC00345803-01,NCGC0034580301,NCGC00345803-05,NCGC0034580305,AS-16899,AS16899,HY-13560,HY13560,A13652,T1979}

> <pdid>
PD056009

> <targets>
{IMPDH,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{9918559}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5824   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
 14 32  1  0
  4 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18580

> <plate>
PLATE 007

> <well>
G4

> <supplier_cmpd_name>
Diosmetin-7-O-beta-D-glucopyranoside

> <ctcr_id>
12395

> <supplier_cmpd_id>
T4S0692

> <smiles>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{KDM1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Lysine-specific demethylase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1MEO,O-HE,OHE,"Flavone base + 3O, 1MeO, O-Hex","Flavone base + 3O, 1MeO, OHex",Diosmin-7-O-beta-D-Glucoside,Diosmin7ObetaDGlucoside,7-O-B-D-GLUCOPYRANOSIDE,7OBDGLUCOPYRANOSIDE,FT-0686599,FT0686599,T4
S0692,Diosmetin-7-O-beta-D-glucopyranoside}

> <pdid>
PD087547

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5378562}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1923   -1.5047    0.0000 Cl  0  0
   -7.8059    2.9863    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 15 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18581

> <plate>
PLATE 007

> <well>
G5

> <supplier_cmpd_name>
Alda-1

> <ctcr_id>
11715

> <supplier_cmpd_id>
T2662

> <smiles>
C1Oc2c(O1)cc(cc2)CNC(=O)c1c(cccc1Cl)Cl

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{ALDH2}

> <broad_moa>
{"aldehyde dehydrogenase activator"}

> <synonyms>
{LDA,Alda-1,Alda1,"Alda 1",349438-38-6,349438386,"N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide","N(1,3benzodioxol5ylmethyl)2,6dichlorobenzamide","N-(benzo(d)(1,3)dioxol-5-ylmethyl)-2,6-dichlor
obenzamide","N(benzo(d)(1,3)dioxol5ylmethyl)2,6dichlorobenzamide",BXB,Oprea1_166989,Oprea1166989,Oprea1-166989,"Oprea1 166989",MLS001206840,SCHEMBL503808,CHEMBL465952,N-Benzo(1,NBenzo(1,3)dioxol-5-ylm
ethyl-2,3)dioxol5ylmethyl2,6-dichlor,6dichlor,T2662}

> <pdid>
PD012279

> <targets>
{ALDH2}

> <classes>
{Metabolism}

> <pubchem_cids>
{831629}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18582

> <plate>
PLATE 007

> <well>
G6

> <supplier_cmpd_name>
(+)-Catechin Hydrate

> <ctcr_id>
808

> <supplier_cmpd_id>
T2778

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

> <classes>
{hepatoprotectant,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.6165   -7.0589    0.0000 C   0  0
    8.4935   -5.8420    0.0000 O   0  0
    6.1233   -6.9072    0.0000 C   0  0
    5.5083   -5.5410    0.0000 C   0  0
    4.0404   -5.2322    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.2496   -3.1278    0.0000 S   0  0
    6.2556   -4.2405    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 C   0  0
    8.2326   -8.4274    0.0000 N   0  0
    9.7257   -8.5791    0.0000 C   0  0
   10.3415   -9.9469    0.0000 C   0  0
    7.3575   -9.6468    0.0000 C   0  0
    7.9748  -11.0139    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 14 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18583

> <plate>
PLATE 007

> <well>
G7

> <supplier_cmpd_name>
BVT-14225

> <ctcr_id>
11808

> <supplier_cmpd_id>
T3542

> <smiles>
C(=O)(Cc1nc(sc1)NS(=O)(=O)c1c(c(ccc1)Cl)C)N(CC)CC

> <pd_targets>
{HSD17B2,HSD11B1,HSD17B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Metabolism of steroids","GPCR downstream signalling","Metabolism of steroid hormones","G alpha (i) signalling events","Est
rogen biosynthesis","Glucocorticoid biosynthesis","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT1422,BVT-14225,BVT14225,376638-65-2,376638652,"2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide","2(2(3chloro2methylphenylsulfonamido)thiazol4yl)N,Ndiethylacetamide",CHEM
BL341324,SCHEMBL677390,ZINC595364,BCP20746,BDBM50117901,MFCD25976913,AKOS027252897,CS-6341,CS6341,"BVT 14225;BVT14225",AS-47019,AS47019,HY-18055,HY18055,T3542}

> <pdid>
PD063665

> <targets>
{11¦Â-HSD1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918663}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 O   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7797  -10.5203    0.0000 C   0  0
   -7.7745  -12.0202    0.0000 C   0  0
   -6.4729  -12.7657    0.0000 C   0  0
   -5.1764  -12.0112    0.0000 C   0  0
   -5.1816  -10.5113    0.0000 C   0  0
   -6.4677  -14.2657    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18584

> <plate>
PLATE 007

> <well>
G8

> <supplier_cmpd_name>
Demethoxycurcumin

> <ctcr_id>
12396

> <supplier_cmpd_id>
T6S1683

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{desmethoxycurcumin,p-Hydroxycinnamoyl-feruloylmethane,pHydroxycinnamoylferuloylmethane,(E/Z)-Demethoxycurcumin,(E/Z)Demethoxycurcumin,"Curcumin II;Desmethoxycurcumin;Monodemethoxycurcumin",BCP28284,F
T-0665689,FT0665689,FT-0689367,FT0689367,"Curcumin II; Desmethoxycurcumin; Monodemethoxycurcumin",T4803,T6S1683,demethoxycurcumin,Demethoxycurcumin}

> <pdid>
PD019368

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction,Immunology/Inflammation}

> <pubchem_cids>
{146723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 S   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.4120    4.6559    0.0000 N   0  0
   -6.5281    5.8688    0.0000 S   0  0
   -5.0366    5.7094    0.0000 O   0  0
   -5.9202    4.4975    0.0000 O   0  0
   -7.1357    7.2412    0.0000 C   0  0
   -8.6272    7.4010    0.0000 C   0  0
   -9.5113    6.1893    0.0000 C   0  0
   -9.2344    8.7726    0.0000 C   0  0
  -10.7259    8.9325    0.0000 Cl  0  0
   -8.3502    9.9843    0.0000 C   0  0
   -6.8588    9.8244    0.0000 C   0  0
   -6.2515    8.4529    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 14 27  2  0
 27 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18585

> <plate>
PLATE 007

> <well>
G9

> <supplier_cmpd_name>
BVT 2733

> <ctcr_id>
11738

> <supplier_cmpd_id>
T2057

> <smiles>
CN1CCN(CC1)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1

> <pd_targets>
{HSD11B1,HSD17B2,HSD17B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Metabolism of steroids","GPCR downstream signalling","Metabolism of steroid hormones","G alpha (i) signalling events","Glu
cocorticoid biosynthesis","Estrogen biosynthesis","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{HSD17B1}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{376640-41-4,376640414,"BVT 2733",BVT-2733,BVT2733,UNII-2EGD70329U,UNII2EGD70329U,CHEMBL463978,2EGD70329U,C17H21ClN4O3S2,CHEMBL553071,SCHEMBL368251,AOB5047,DTXSID00191083,ZINC603833,BCP15782,BVT.2733,
EX-A2997,EXA2997,3234AH,BDBM50117900,MFCD13152134,AKOS026750331,"BVT 2733(BVT.",T2057}

> <pdid>
PD012444

> <targets>
{11¦Â-HSD1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
   -9.0905    3.7566    0.0000 O   0  0
   -9.0952    0.7566    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0156    5.9927    0.0000 C   0  0
   -1.3110    5.2364    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 17 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 26 33  1  0
 25 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18586

> <plate>
PLATE 007

> <well>
G10

> <supplier_cmpd_name>
Nepitrin

> <ctcr_id>
12397

> <supplier_cmpd_id>
T2S1086

> <smiles>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nepetin-7-glucoside,Nepetin7glucoside,FT-0775747,FT0775747,T2S1086,Nepitrin}

> <pdid>
PD087175

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{12314010}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    9.6026    2.6111    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18587

> <plate>
PLATE 007

> <well>
G11

> <supplier_cmpd_name>
SW033291

> <ctcr_id>
11711

> <supplier_cmpd_id>
T2121

> <smiles>
CCCCS(=O)c1c(N)c2c(s1)nc(cc2c1ccccc1)c1cccs1

> <pd_targets>
{HPGD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SW033291,459147-39-8,459147398,SW-033291,"SW 033291",CHEMBL4061483,"2-(Butylsulfinyl)-4-phenyl-6-(2-thienyl)-thieno(2,3-b)pyridin-3-amine","2(Butylsulfinyl)4phenyl6(2thienyl)thieno(2,3b)pyridin3amine
","2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno(5,4-b)pyridin-3-amine","2butylsulfinyl4phenyl6thiophen2ylthieno(5,4b)pyridin3amine",2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)t,2(Butylsulfinyl)4phe
nyl6(thiophen2yl)t,T2121}

> <pdid>
PD017687

> <targets>
{15-PGDH,15-PGDH}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3337839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    5.1961    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    6.6219    1.0365    0.0000 O   0  0
    7.5036    2.2500    0.0000 C   0  0
    6.6219    3.4636    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18588

> <plate>
PLATE 007

> <well>
G12

> <supplier_cmpd_name>
Sanguinarine

> <ctcr_id>
12398

> <supplier_cmpd_id>
T2781

> <smiles>
C[n+]1c2c(c3ccc4c(c3c1)OCO4)ccc1cc3c(cc21)OCO3

> <pd_targets>
{HSD17B10,BCL2L1,RGS17,NFKB1,KDM4E,USP2,HPGD,CYP3A4,CYP2C9,STAT6,CYP2C19,RORC,ALOX15,ALOX12,CYP2D6,LMNA,MAPT,HIF1A,ALDH1A1,CHRM1,THPO,TP53,PKM,MAPK1,LEF,GNAI1,RGS12,CYP1A2,CDC42,BAD,HTT,TSHR,RAC1,PYK,
ALD,FFP,NFO,NPSR1,GMNN,BLM,KMT2A,MEN1,PMP22,POLB,NFKB2,RELA,MTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,"Other ion channel",Eras
er,Protease,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Kinase,Hydrolase,Transferase,Reader,"Miscellaneous ion channel","Lysine demethylase","Cysteine protease","Cytochr
ome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Peptide r
eceptor (family A GPCR)",Bromodomain,"Bcl-2 family","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 
1 group F","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Short peptide receptor (family 
A GPCR)","Atypical protein kinase group","Cysteine protease C19 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cyto
chrome P450 2D6","Acetylcholine receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 1A1","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein
 kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Regulators of G protein Signaling (RGS) proteins","Chromatin modifying enzymes","Peptidases and proteinases","Eic
osanoid turnover","Cytochrome P450","Transcription factors","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","RZ family","1.14.11.- Histone 
demethylases","CA: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","STAT transcription factors","1F. Retinoic acid-related orphans",Lipoxygenas
es,"Acetylcholine receptors (muscarinic)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","R12 family","Glycoprotein hormone receptors","Neuropeptide S receptor","2.1.1.43 Histone methyl
transferases (HMTs)",Atypical,"C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP
 subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","
Developmental Biology","DNA Repair","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cytokine Signali
ng in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stre
ss","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of carbohydrates","Infectious disease",Apoptosis,"Nervous system development","DNA Double-Strand Break Repair
","Base Excision Repair","Branched-chain amino acid catabolism","FLT3 signaling in disease","GPCR downstream signalling","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Cellular response to hypoxia","GPCR ligand binding","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Glucose metabolism","Toll-like Receptor Cascades","Uptake and actions
 of bacterial toxins","Leishmania infection","Intrinsic Pathway for Apoptosis","Axon guidance","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Signaling by FLT3 ITD and TKD mutants","G alpha (i) signalling events","Interleukin-1 family signaling","Transcriptional Regulation b
y TP53","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Transcriptional regulation by RUNX3","Biosynthesis of DPA
-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","C
lass A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Glycolysis,"Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Parasite infection","Activatio
n of BH3-only proteins","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Semaphorin interactions","G1/S Transition","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","STAT5 activation downstream of FLT3 ITD mutants","Interl
eukin-1 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"STAT6-mediated induction of chemokines","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initia
ted on plasma membrane","Leishmania phagocytosis","Activation of BAD and translocation to mitochondria","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania p
arasite infection","Sema4D in semaphorin signaling","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differenti
ation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like
 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDAR
s","Muscarinic acetylcholine receptors","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","ADORA2B mediat
ed anti-inflammatory cytokines production","Sema4D mediated inhibition of cell attachment and migration","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Initiation of Nu
clear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchan
ge","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{SANGUINARINE,2447-54-3,2447543,Sanguinarin,Pseudochelerythrine,sangvinarin,Veadent,SANGUINARIUM,Viadent,"Dimethylenedioxy benzphenanthridine",UNII-AV9VK043SS,UNIIAV9VK043SS,"(1,3)Benzodioxolo(5,6-c)-
1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-","(1,3)Benzodioxolo(5,6c)1,3dioxolo(4,5i)phenanthridinium, 13methyl",Pseudochelerythrin,T2781,Sanguinarine}

> <pdid>
PD014367

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5154}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18589

> <plate>
PLATE 007

> <well>
G13

> <supplier_cmpd_name>
Enoxolone

> <ctcr_id>
2151

> <supplier_cmpd_id>
T0036

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

> <pd_targets>
{PYGM,HSD11B1,LMNA,FFP,MAPT,CES2,PTPN1,ALD,PTPN11,AKR1B10,CYP3A4,HSD11B2,CES1,PTPN6,PRKCH,SLCO1B3,ALOX5,SLCO1B1,GLO1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Kinase,"Electrochemical transporter",Lyase,"Cysteine p
rotease","Protein Phosphatase","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cysteine protease CA clan","Tyrosine protein phosphatase","Cytochrome P450 family 3A","
AGC protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4","AGC protein kinase PKC family","AGC protein kinase PKC et
a subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases",Phosphatases,"Cytochrome P450",Hydrolases,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Eicosanoid turnover","Protein tyrosine phosphatas
es non-receptor type (PTPN)","CYP3 family","AGC: Containing PKA",PKG,"PKC families","SLCO family of organic anion transporting polypeptides",Lipoxygenases,"Protein kinase C (PKC) family","Eta subfamil
y"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Signal Transduction","Metabolism of carbohydrates","Metabolism of lipids",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","The c
itric acid (TCA) cycle and respiratory electron transport","Glycogen metabolism","Metabolism of steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Sign
aling","GPCR downstream signalling","Pyruvate metabolism and Citric Acid (TCA) cycle","Glycogen breakdown (glycogenolysis)","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activatio
n of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Retinoid metabolism and transport","Biosynthesis of DHA-derived SPMs","Interfe
ron alpha/beta signaling","G alpha (z) signalling events","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","Glucocorticoid biosynthesis","Mitotic Anaphase"
,"Post NMDA receptor activation events","MECP2 regulates neuronal receptors and channels","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Regulation of IFNA signaling","Recycling of bile 
acids and salts","Biosynthesis of DPAn-3 SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","
Biosynthesis of DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{Glycyrrhetin,"Uralenic acid",Arthrodont,Spectrum_000254,Spectrum000254,Spectrum-000254,"Spectrum 000254",SpecPlus_000869,SpecPlus000869,SpecPlus-000869,"SpecPlus 000869",Spectrum2_000464,Spectrum2000
464,Spectrum2-000464,"Spectrum2 000464",Spectr,1500990,ENOXOLONE}

> <pdid>
PD001522

> <targets>
{}

> <classes>
{antitussive,antiinflammatory,antibacterial}

> <pubchem_cids>
{5702287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1887   -6.0105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  7  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 16  1  0
  4 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18590

> <plate>
PLATE 007

> <well>
G14

> <supplier_cmpd_name>
Oxypeucedanin hydrate

> <ctcr_id>
12399

> <supplier_cmpd_id>
T6S0078

> <smiles>
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O

> <pd_targets>
{KDM4E,POLB,L3MBTL1,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Reader,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT domain",Hydrolase}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Base Excision Repair","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","Resolution of AP sites
 via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","Regulation of TP53 Activity
 through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MCULE-8387217181,MCULE8387217181,NCGC00169070-01,NCGC0016907001,SMR000440613,FT-0775574,FT0775574,FT-0777292,FT0777292,BRD-A22947368-001-01-7,BRDA22947368001017,"4-(2,3-dihydroxy-3-methyl-butoxy)furo
(3,2-g)chromen-7-one","4(2,3dihydroxy3methylbutoxy)furo(3,2g)chromen7one","4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)chromen-7-one","4(2,3Dihydroxy3methylbutoxy)7Hfuro(3,2g)chromen7one",24724-52-
5,24724525,4-(2,4(2,T6S0078,"Oxypeucedanin hydrate"}

> <pdid>
PD098817

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{483513}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18591

> <plate>
PLATE 007

> <well>
G15

> <supplier_cmpd_name>
Mercaptopurine

> <ctcr_id>
3739

> <supplier_cmpd_id>
T0010

> <smiles>
S=C1NC=Nc2nc[nH]c12

> <pd_targets>
{ALDH1A1,FFP,ALD,PNP}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"2.4.2.1 Purine-nucleoside phosphorylase"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of nucleotides","Phase I - Functionalization of compounds","Nucleobase catabolism","Ethanol oxidation","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW146,6-Mercaptopurine,6Mercaptopurine,mercaptopurine,50-44-2,50442,Purinethol,Mercapurin,6-Thiopurine,6Thiopurine,Leukerin,Leupurin,Mercaleukin,7H-purine-6-thiol,7Hpurine6thiol,6-Thioxopurine,6Th
ioxopurine,Puri-Nethol,PuriNethol,Ismipur,Mern,6-Thiohypoxanthine,6Thiohypoxanthine,6-Mercaptopurin,6Mercaptopurin,6-Purinethiol,6Purinethiol,Purimethol,Purinethiol,6-MP,6MP,1,755,NSC755,SAM002589937,
1500387,Prestw-1469,"NSC 755
NSC 755",Mercaptopurine,CPD000544948,MERCAPTOPURINE}

> <pdid>
PD001959

> <targets>
{}

> <classes>
{antineoplastic,Anti-metabolite,"purine antimetabolite"}

> <pubchem_cids>
{667490}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    2.4293  -10.0042    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0  1  0  0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.4775   -3.7676    0.0000 C   0  0
   -1.0924   -5.1358    0.0000 O   0  0
   -1.3553   -2.5513    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18592

> <plate>
PLATE 007

> <well>
G16

> <supplier_cmpd_name>
L-Carnosine

> <ctcr_id>
2978

> <supplier_cmpd_id>
T4732

> <smiles>
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O

> <pd_targets>
{KMT2A,MEN1,RORC,SLC15A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Transporter,Reader,"Nuclear receptor","Electrochemical transporter",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carrier
s","Nuclear hormone receptor subfamily 1 group F","SLC15 family of peptide transporters","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","SLC superfamily of solute carriers","1F. Retinoic acid-related orphans","SLC15 family of peptide transporters"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Generic Transcription Pathway","Transport of inorganic catio
ns/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Proton/oligopeptide cotransporters","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-beta-alanyl-L-histidine,NbetaalanylLhistidine,CHEBI:57485,N(alpha)-(beta-alaniniumyl)-L-histidinate,N(alpha)(betaalaniniumyl)Lhistidinate,(2S)-2-((3-azaniumylpropanoyl)amino)-3-(1H-imidazol-4-yl)pr
opanoate,(2S)2((3azaniumylpropanoyl)amino)3(1Himidazol4yl)propanoate,L-Carnosine,LCarnosine,Carnosine,305-84-0,305840,beta-Alanyl-L-histidine,betaAlanylLhistidine,Ignotine,Karnozin,K,1500944,CARNOSINE
}

> <pdid>
PD001527

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6992100,439224}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  3
    5.2000   -1.5000    0.0000 O   0  5
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  2   6   1   7  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18593

> <plate>
PLATE 007

> <well>
G17

> <supplier_cmpd_name>
Bovinocidin

> <ctcr_id>
6004

> <supplier_cmpd_id>
T3009

> <smiles>
OC(=O)CC[N+]([O-])=O

> <pd_targets>
{ICL1,LMNA,BLM,ICL,HIF1A,CHRM1,HBB}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Secreted protein",Lyase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor"
,"Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Cellular responses to external stimuli","Signal Transduction","Immune System",Mitotic,"DNA Double-Strand Break Repair","Cellular responses to stress","Signaling by GPCR","I
nnate Immune System","M Phase","Homology Directed Repair","Cellular response to hypoxia","GPCR ligand binding","Neutrophil degranulation","Mitotic Metaphase and Anaphase","HDR through Homologous Recom
bination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","HDR through Homol
ogous Recombination (HRR)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Initiation of Nuclear 
Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NITROPROPIONIC ACI","3-nitropropionic acid","3nitropropionic acid","3-Nitropropanoic acid","3Nitropropanoic acid",504-88-1,504881,Bovinocidin,"Hiptagenic acid","Propanoic acid, 3-nitro-","Propanoic 
acid, 3nitro","beta-Nitropropionic acid","betaNitropropionic acid",3-Nitropropionate,3Nitropropionate,"Propionic acid, 3-nitro-","Propionic acid, 3nitro","beta-Nitropropanoic acid","betaNitropropanoic
 acid",NCI-C03076,NCIC03076,"NSC 64",T3009,1504206,"BOVINOCIDIN (3-nitropropionic acid)"}

> <pdid>
PD001234

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{1678}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18594

> <plate>
PLATE 007

> <well>
G18

> <supplier_cmpd_name>
Isochlorogenic acid C

> <ctcr_id>
12401

> <supplier_cmpd_id>
T5S1530

> <smiles>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SOCHLOROGENIC ACID","Isochlorogenic acid C",57378-72-0,57378720,"4,5-Di-O-caffeoylquinic acid","4,5DiOcaffeoylquinic acid","4,5-Dicaffeoylquinic acid","4,5Dicaffeoylquinic acid",UNII-E57A0DKE0B,UNII
E57A0DKE0B,E57A0DKE0B,"3,4-DICQA","3,4DICQA","4,5-DCQA","4,5DCQA",CHEMBL177126,MFCD10566623,NSC-649410,NSC649410,"Isochlorogenic acid b",89886-30-6,89886306,4,5-dicaffeoyl,5dicaffeoyl}

> <pdid>
PD012055

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6474309}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.7135    2.7169    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18595

> <plate>
PLATE 007

> <well>
G19

> <supplier_cmpd_name>
Tetramisole hydrochloride

> <ctcr_id>
10984

> <supplier_cmpd_id>
T0494

> <smiles>
Cl.C1CN2CC(N=C2S1)c1ccccc1

> <pd_targets>
{ALPL,BLM,FTL,ALPI,CHRNA3,ALPG,UNC-38,UNC-63,LEV-1,UNC-29,LMNA,AMPC,PMP22,NFO,ALDH1A1,NS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphatase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit","Other nuclear protein",Hydrolas
e,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Vesicle-mediated transport",Metabolism,"Neuronal System","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","Meta
bolism of lipids","Transmission across Chemical Synapses","Post-translational modification: synthesis of GPI-anchored proteins","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Phosph
olipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis"
,"Glycerophospholipid biosynthesis","Acetylcholine binding and downstream events","HDR through Homologous Recombination (HRR)","Synthesis of PA","Postsynaptic nicotinic acetylcholine receptors","Homol
ogous DNA Pairing and Strand Exchange","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Cell Cycle","Develop
mental Biology",Mitotic,"Nervous system development","Biological oxidations","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALPPL2,CHRNA3}

> <broad_moa>
{immunostimulant}

> <synonyms>
{"Ergamisol hydrochloride","Tetramisol hydrochloride",Prestwick_854,Prestwick854,Prestwick-854,"Prestwick 854","Tetramisole hydrochloride",5086-74-8,5086748,"5086 74 8",Anthelvet,"Tetramisole HCl",Cit
arin,Concurat,"Tetramisole (hydrochloride)",Ascarotrat,Nilverom,Ripercol,Nilverm,"Pig Worme",T0944,T0494,"Levamisole hydrochloride"}

> <pdid>
PD009109

> <targets>
{SDH,Antibiotic,Parasite,Phosphatase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6857   -8.2586    0.0000 C   0  0
  -11.6805   -9.7586    0.0000 C   0  0
  -10.3789  -10.5040    0.0000 C   0  0
   -9.0825   -9.7496    0.0000 C   0  0
   -9.0877   -8.2496    0.0000 O   0  0
  -10.3737  -12.0040    0.0000 O   0  0
  -12.9770  -10.5131    0.0000 O   0  0
  -12.9874   -7.5131    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 27 32  1  0
 26 33  1  0
 17 34  1  0
 13 35  1  0
  9 36  1  0
 36  5  1  0
 36 37  1  0
 37  2  1  0
 37 38  1  0
 37 39  1  0
  8 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18596

> <plate>
PLATE 007

> <well>
G20

> <supplier_cmpd_name>
Ziyuglycoside II

> <ctcr_id>
12402

> <supplier_cmpd_id>
T6S2038

> <smiles>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{35286-59-0,35286590,SCHEMBL22747739,T6S2038,"Ziyuglycoside II"}

> <pdid>
PD088118

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction,Immunology/Inflammation}

> <pubchem_cids>
{12447835}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 N   0  0
   -1.3032    3.7490    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18597

> <plate>
PLATE 007

> <well>
G21

> <supplier_cmpd_name>
Ethinamide

> <ctcr_id>
4730

> <supplier_cmpd_id>
T1165

> <smiles>
CCc1cc(ccn1)C(N)=S

> <pd_targets>
{POLB,CYP1A2,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Base Excision Repair","Biological oxidations","Infectious disease","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Infection with 
Mycobacterium tuberculosis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Latent infection - Other responses of Mtb to 
phagocytosis","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"Tolerance of reactive oxygen produced by macrophages","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"mycolic synthesis inhibitor"}

> <synonyms>
{536-33-4,536334,2-ethylpyridine-4-carbothioamide,2ethylpyridine4carbothioamide,Ethioniamide,Ethyonomide,Amidazine,Ethinamide,Etionamid,Etioniamid,Thioamide,Trecator,Ethylisothiamide,2-Ethylthioisonic
otinamide,2Ethylthioisonicotinamide,Trecator-SC,TrecatorSC,"4-Pyridinecarbothioamide, 2-ethyl-","4Pyridinecarbothioamide, 2ethyl",Amidazin,T1165,SAM002554899,1500292,Prestw-526,CPD001370750,ETHIONAMID
E,Ethionamide}

> <pdid>
PD002335

> <targets>
{Antibiotic,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection}

> <pubchem_cids>
{2761171}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 O   0  0
   -5.2032   -5.9945    0.0000 C   0  0
   -6.4999   -5.2406    0.0000 O   0  0
   -2.6052   -7.5009    0.0000 O   0  0
   -0.0047   -6.0050    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18598

> <plate>
PLATE 007

> <well>
G22

> <supplier_cmpd_name>
Vitexin

> <ctcr_id>
12403

> <supplier_cmpd_id>
T6S1369

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
{NA,AKR1B1,L3MBTL1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Oxidoreductase,Reader,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of steroids","Generic Transcription Pathway","Metabolism of steroid hormones","Transc
riptional Regulation by TP53","Pregnenolone biosynthesis","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Flavone, 8-D-glucosyl-4',5,7-trihydroxy-","Flavone, 8Dglucosyl4',5,7trihydroxy",SCHEMBL2741236,HMS3371O05,BCP32645,8-C-.beta.-D-Glucopyranosylapigenin,8C.beta.DGlucopyranosylapigenin,STL453121,AK168
174,DB-049009,DB049009,FT-0603644,FT0603644,T6S1369,Vitexin}

> <pdid>
PD019025

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5378180}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8725   -9.7587    0.0000 C   0  0
   -2.5691  -10.5028    0.0000 C   0  0
   -1.2220   -9.8724    0.0000 S   0  0
   -0.2106  -10.9801    0.0000 C   0  0
    1.2801  -10.8130    0.0000 O   0  0
   -0.9516  -12.2843    0.0000 N   0  0
   -2.4209  -11.9826    0.0000 C   0  0
   -3.5346  -12.9874    0.0000 O   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 26 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18599

> <plate>
PLATE 007

> <well>
H3

> <supplier_cmpd_name>
MSDC 0602

> <ctcr_id>
12404

> <supplier_cmpd_id>
T4639

> <smiles>
COc1cccc(c1)C(=O)COc3ccc(CC2SC(=O)NC2=O)cc3

> <pd_targets>
{PPARG,CYP2C9,CYP2C8,MPC2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group
 C","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2C9","Cytochrome P450 2C8"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","SLC superfamily of solute carriers","1C. Peroxisome proliferator-activated receptors","CYP2 family: drug metabolising sub
set","SLC54 Mitochondrial pyruvate carriers"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","The citric acid (TCA) cycle and respiratory electron transport","Generic Transcription Pathway"
,"Phase I - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Pyruvate metabolism"
,"MECP2 regulates transcription factors",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MSDC-0602,MSDC0602,1133819-87-0,1133819870,"MSDC 0602",CHEMBL4291468,"5-(4-(2-(3-methoxyphenyl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(3methoxyphenyl)2oxoethoxy)benzyl)thiazolidine2,4dione
",SCHEMBL623654,BCP33206,BDBM50466687,AKOS027382993,AS-56058,AS56058,"Azemiglitazone;MSDC-0602; MSDC0602","Azemiglitazone;MSDC0602; MSDC0602",DB-090848,DB090848,HY-108022,HY108022,CS-00271,CS00271,T46
39}

> <pdid>
PD099138

> <targets>
{mTOR}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{25230266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
   15.3362   -0.7597    0.0000 Cl  0  0
   12.8362   -0.7597    0.0000 Cl  0  0
   -3.9477   -7.1844    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1956   -0.1702    0.0000 C   0  0
    8.5484    1.2886    0.0000 N   0  0
    9.9865    1.7152    0.0000 C   0  0
   10.3362    3.1739    0.0000 C   0  0
    9.2477    4.2061    0.0000 N   0  0
    9.5974    5.6647    0.0000 C   0  0
    7.8097    3.7795    0.0000 C   0  0
    7.4600    2.3209    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 23 13  1  0
 23 10  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18600

> <plate>
PLATE 007

> <well>
H4

> <supplier_cmpd_name>
UNC2025 2HCl (1429881-91-3(free base))

> <ctcr_id>
12405

> <supplier_cmpd_id>
T4419

> <smiles>
Cl.Cl.OC1CCC(CC1)n3cc(c2cnc(NCCCC)nc23)c4ccc(cc4)CN5CCN(C)CC5

> <pd_targets>
{NTRK1,SLK,MERTK,TYRO3,SIK2,KIT,FLT3,AXL,NTRK3,MET,NUAK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Trk family","STE protein kinase STE20 family","Tyrosine protei
n kinase Axl family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family","STE protein kinase SLK subfamily","CAMK protein kinase QIK subfamil
y","CAMK protein kinase NuaK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","TK: Tyrosine kinase","STE20 family","CAMK-like (CAMKL) family","Receptor tyrosine kinases (RTKs)","SLK subfamily","QIK subfamily","NuaK subfamily","Type VII RTKs: Neurotrophin receptor/Trk famil
y","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Cell surface interactions at the vascular wall","Diseases 
of signal transduction by growth factor receptors and second messengers","Nervous system development","RNA Polymerase II Transcription","Signaling by NTRKs","Signaling by KIT in disease","Signaling by
 Insulin receptor","Signaling by VEGF","Axon guidance","Generic Transcription Pathway","Signaling by NTRK1 (TRKA)","Drug resistance of KIT mutants","Insulin receptor signalling cascade","VEGFA-VEGFR2 
Pathway","Signaling by NTRK3 (TRKC)","Semaphorin interactions","Transcriptional Regulation by TP53","Signalling to ERKs","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Activated NTRK3 si
gnals through PI3K","Sema4D in semaphorin signaling","Regulation of TP53 Activity","Prolonged ERK activation events","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","Regul
ation of TP53 Activity through Phosphorylation","ARMS-mediated activation"}

> <broad_targets>
{FLT3,MERTK}

> <broad_moa>
{"FLT3 inhibitor","MER tyrosine kinase inhibitor"}

> <synonyms>
{T4419,"UNC2025 2HCl (1429881-91-3(free base))"}

> <pdid>
PD012984

> <targets>
{"TAM Receptor",FLT3,Mer,Flt3}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{133640205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    6.4900   -5.2616    0.0000 C   0  0
    5.1886   -6.0075    0.0000 C   0  0
    5.1838   -7.5075    0.0000 C   0  0
    3.8824   -8.2533    0.0000 O   0  0
    2.5858   -7.4992    0.0000 C   0  0
    2.5905   -5.9992    0.0000 C   0  0
    3.8919   -5.2532    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4968   -0.7536    0.0000 C   0  0
    7.8815   -0.6869    0.0000 C   0  0
    7.1316   -1.9860    0.0000 C   0  0
    6.4969    0.7472    0.0000 S   0  0
    7.7956    1.4979    0.0000 O   0  0
    6.4964    2.2472    0.0000 O   0  0
    5.1977    1.4969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 22 18  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18601

> <plate>
PLATE 007

> <well>
H5

> <supplier_cmpd_name>
AZ20

> <ctcr_id>
4772

> <supplier_cmpd_id>
T1958

> <smiles>
CC1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C

> <pd_targets>
{PIK3CA,MTOR,KCNH2,ATR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Lipid modifying kinases",Atypical,"Potassium channels",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidy
l inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","FRAP subfamily","ATR subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Muscle contraction","DNA Repair","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cardi
ac conduction","DNA Double-Strand Break Repair","Signaling by FGFR in disease","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Homology Directed Repair","Signaling by FGFR1 in diseas
e","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","FGFR1 mutant receptor activation","Regulation of TP53 Activity","HDR through Homo
logous Recombination (HRR)","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR,MTOR}

> <broad_moa>
{"ATR kinase inhibitor"}

> <synonyms>
{HMS3652P18,HMS3672M21,HMS3750K17,BCP09895,AKOS026750283,AK175518,DA-35313,DA35313,T1958,S7050,AZ20}

> <pdid>
PD010639

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{75184787}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    1.3009   -3.7516    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -5.5254   -7.4603    0.0000 N   0  0
   -7.0177   -7.6120    0.0000 C   0  0
   -7.6231   -6.2396    0.0000 S   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18602

> <plate>
PLATE 007

> <well>
H6

> <supplier_cmpd_name>
GSK872

> <ctcr_id>
11979

> <supplier_cmpd_id>
T4074

> <smiles>
CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc1cc2ncsc2cc1

> <pd_targets>
{RIPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruit
ment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK872,1346546-69-7,1346546697,GSK'872,GSK-872,"N-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine","N(6propan2ylsulfonylquinolin4yl)1,3benzothiazol5amine",N-5-benzothiazolyl-6-((1-methy
lethyl)sulfonyl)-4-Quinolinamine,N5benzothiazolyl6((1methylethyl)sulfonyl)4Quinolinamine,N-(6-(isopropylsulfonyl)quinolin-4-yl)benzo(d)thiazol-5-amine,N(6(isopropylsulfonyl)quinolin4yl)benzo(d)thiazol
5amine,GSK2399872A,T4074}

> <pdid>
PD063693

> <targets>
{"Serine/threonin kinase",RIP3K}

> <classes>
{Apoptosis}

> <pubchem_cids>
{54674134}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.1855   -6.0062    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    7.7795   -7.5165    0.0000 C   0  0
    9.0758   -8.2712    0.0000 C   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0  1  0  0  0
    2.5981    3.0050    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.7059   -1.4069    0.0000 C   0  0
   -1.7046   -2.3132    0.0000 C   0  0
   -3.6065    0.0000    0.0000 S   0  0
   -4.0934   -0.8734    0.0000 O   0  0
   -4.3371    1.3100    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 21  1  0
 22 30  2  0
 30 11  1  0
 10 31  1  0
 31 32  2  0
 32  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18603

> <plate>
PLATE 007

> <well>
H7

> <supplier_cmpd_name>
CZ415

> <ctcr_id>
12406

> <supplier_cmpd_id>
T3514

> <smiles>
O=C(NCC)Nc1ccc(c2nc(N3[C@@H](C)COCC3)c3c(C(C)(C)S(=O)(=O)C3)n2)cc1

> <pd_targets>
{MTOR,MAPKAP1,MLST8,RICTOR,KCNH2,RPTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","Atypical protein kinase group","Voltage-gated potassium channel","Atypical protein kinase PIKK family","
Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Atypical,"Potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium chann
els","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Muscle contraction","RNA Polymerase II Transcription","Cardiac conduction","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Transcriptional Regulat
ion by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CZ415,1429639-50-8,1429639508,CHEMBL4577549,CZ-415,SCHEMBL14852676,BCP20204,EX-A1459,EXA1459,BDBM50535043,s8298,ZINC143379751,CCG-269328,CCG269328,CS-6131,CS6131,SB18770,AC-31530,AC31530,BS-15397,BS1
5397,HY-100222,HY100222,T3514}

> <pdid>
PD065109

> <targets>
{mTOR}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{71547699}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.2513   -3.1239    0.0000 N   0  0
   -6.2587   -4.2353    0.0000 N   0  0
   -5.5132   -5.5360    0.0000 C   0  0
   -4.0449   -5.2290    0.0000 C   0  0
   -3.0449   -6.3470    0.0000 C   0  0
   -3.5132   -7.7721    0.0000 C   0  0
   -2.5132   -8.8901    0.0000 F   0  0
   -4.9814   -8.0791    0.0000 C   0  0
   -5.9814   -6.9611    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1981   -1.5008    0.0000 C   0  0
    3.8995    0.7492    0.0000 C   0  0
    5.1982   -0.0010    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18604

> <plate>
PLATE 007

> <well>
H8

> <supplier_cmpd_name>
GSK583

> <ctcr_id>
11971

> <supplier_cmpd_id>
T3537

> <smiles>
O=S(=O)(c1ccc2nccc(Nc3n[nH]c4c3cc(F)cc4)c2c1)C(C)(C)C

> <pd_targets>
{RIPK2,MAPK14,GAK,TGFBR1,LCK,RIPK3,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TKL protein kinase group","CMGC protein kinase group","Other protein kinase group","TK prote
in kinase group","Voltage-gated potassium channel","TKL protein kinase RIPK family","CMGC protein kinase MAPK family","Other protein kinase NAK family","TKL protein kinase STKR family","Tyrosine prote
in kinase Src family","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","TKL
: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Receptor interacting protein kinase (RIPK) f
amily","p38 subfamily","Numb-associated kinase (NAK) family","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","Type I receptor serine/threonine kinases","Src fa
mily"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport",Disease,"Muscle contraction","Innate Immune System","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messenge
rs","Infectious disease","Cardiac conduction","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","Signaling by TGF-beta Receptor Complex in Cancer","HIV Infection","Phase 3 - rapid re
polarisation","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Toll Like Receptor 4 (TLR4) Cascad
e","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88-independent TLR4 cascade","MAP 
kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","activated TAK1 mediates p38 MAPK activation"
,"MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK583,1346547-00-9,1346547009,GSK-583,CHEMBL3823499,6-(Tert-Butylsulfonyl)-N-(5-Fluoro-2h-Indazol-3-Yl)quinolin-4-Amine,6(TertButylsulfonyl)N(5Fluoro2hIndazol3Yl)quinolin4Amine,6-tert-butylsulfonyl-
N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine,6tertbutylsulfonylN(5fluoro1Hindazol3yl)quinolin4amine,N-(5-fluoro-1H-indazol-3-yl)-6-(2-methylpropane-2-sulfonyl)quinolin-4-am,N(5fluoro1Hindazol3yl)6(2me
thylpropane2sulfonyl)quinolin4am,T3537}

> <pdid>
PD049179

> <targets>
{NF-?B,RIP1,RIP3}

> <classes>
{Apoptosis}

> <pubchem_cids>
{67469084}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 C   0  0
    8.7084    9.4481    0.0000 C   0  0
   10.1153    8.9279    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 46  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 16  1  0
 44 67  1  0
 67 68  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18605

> <plate>
PLATE 007

> <well>
H9

> <supplier_cmpd_name>
Everolimus

> <ctcr_id>
1570

> <supplier_cmpd_id>
T1784

> <smiles>
COC1CC(CCC1OCCO)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR,ABCC3,ABCB11,ABCC2,ABCC4,KCNE1,KCNQ1,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel",Kinase,"Primary active transporter","Voltage-gated ion channel",Isomerase,"Protein Kinase","ATP-binding cassette","Potassium channels","Atypical protein kinase group"
,"ABCC subfamily","ABCB subfamily","Voltage-gated potassium channel","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,Hemostasis,"RNA Polymerase II Transcription","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Metabolism of steroids","ABC transporter disorders","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Everolimus-d4,Everolimusd4,LSM-4258,LSM4258,159351-69-6,159351696,1338452-54-2,1338452542,HMS3672G03,CE0109,FT-0654851,FT0654851,Q27165445,T1784,S1120,Everolimus,Everolimus(RAD001),"Everolimus (RAD00
1)"}

> <pdid>
PD004083

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{53398658}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    7.3571   -3.3578    0.0000 C   0  0
    6.8943   -4.7846    0.0000 O   0  0
    8.8251   -3.0455    0.0000 C   0  0
    9.8313   -4.1579    0.0000 C   0  0
   11.2979   -3.8428    0.0000 C   0  0
   11.7582   -2.4152    0.0000 N   0  0
   10.7520   -1.3027    0.0000 C   0  0
    9.2855   -1.6178    0.0000 C   0  0
    6.3519   -2.2433    0.0000 N   0  0
    4.8840   -2.5557    0.0000 C   0  0
    3.8788   -1.4412    0.0000 C   0  0
    5.3458   -1.1283    0.0000 C   0  0
    4.3416   -0.0143    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 19 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18606

> <plate>
PLATE 007

> <well>
H10

> <supplier_cmpd_name>
WEHI-345

> <ctcr_id>
11972

> <supplier_cmpd_id>
T3997

> <smiles>
C(=O)(c1ccncc1)NCC(C)(C)n1c2ncnc(c2c(n1)c1ccc(cc1)C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EHI34,WEHI-345,WEHI345,1354825-58-3,1354825583,SCHEMBL10098386,BCP23889,EX-A2484,EXA2484,ZINC146915487,CS-5045,CS5045,SB19014,HY-18937,HY18937,T3997}

> <pdid>
PD064094

> <targets>
{RIPK2,RIP kinase}

> <classes>
{Apoptosis}

> <pubchem_cids>
{56602554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18607

> <plate>
PLATE 007

> <well>
H11

> <supplier_cmpd_name>
LY303511 hydrochloride

> <ctcr_id>
3594

> <supplier_cmpd_id>
T4423

> <smiles>
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4

> <pd_targets>
{BRD3,BRD2,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional regulation by RUNX3","Potential
 therapeutics for SARS","RUNX3 regulates p14-ARF"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"casein kinase inhibitor","mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"LY 303511",154447-38-8,154447388,LY303511,ly-303511,ly303511,8-phenyl-2-(piperazin-1-yl)-4h-chromen-4-one,8phenyl2(piperazin1yl)4hchromen4one,8-phenyl-2-piperazin-1-ylchromen-4-one,8phenyl2piperazin
1ylchromen4one,2-Piperazinyl-8-phenyl-4H-1-benzopyran-4-one,2Piperazinyl8phenyl4H1benzopyran4one,2-(1-Piperazinyl)-8-phenyl-4H-1-benzopyran-4-one,2(1Piperazinyl)8phenyl4H1benzopyran4one,8-Phenyl-2-Pip
erazin-1,8Phenyl2Piperazin1,T2434,T4423,"EMD 440203","LY303511 hydrochloride",440203}

> <pdid>
PD021713

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    0.5328   -7.7334    0.0000 N   0  0
    1.9617   -7.2771    0.0000 C   0  0
    2.4325   -5.8529    0.0000 S   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.3887   -7.2894    0.0000 C   0  0
    5.8157   -7.7517    0.0000 O   0  0
    3.1707   -8.1649    0.0000 N   0  0
    3.1631   -9.6656    0.0000 C   0  0
    4.3942  -10.5140    0.0000 C   0  0
    4.2737  -12.0091    0.0000 C   0  0
    2.9186  -12.6524    0.0000 C   0  0
    2.7982  -14.1476    0.0000 Br  0  0
    1.6840  -11.8005    0.0000 C   0  0
    1.8045  -10.3053    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 14  1  0
 20 21  2  0
 21 11  1  0
  4 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18608

> <plate>
PLATE 007

> <well>
H12

> <supplier_cmpd_name>
Bioymifi

> <ctcr_id>
12407

> <supplier_cmpd_id>
T2065

> <smiles>
N=C1S/C(=C\c2ccc(o2)c2ccc3C(=O)NC(=O)c3c2)/C(=O)N1c1ccc(Br)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bioymifi,1420071-30-2,1420071302,"DR5 Activator",CHEMBL4442904,AOB3514,BCP13573,EX-A2472,EXA2472,3490AH,MFCD28118988,s7942,AKOS027338718,ZINC169303490,CCG-269647,CCG269647,CS-3128,CS3128,AK341035,AS-
16753,AS16753,BP-25409,BP25409,HY-18377,HY18377,A12908,T2065}

> <pdid>
PD012881

> <targets>
{DR5,Apoptosis,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{70678419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 70 74  0  0  1  0            999 V2000
   -1.6953    3.5893    0.0000 H   0  0
   -3.1200    3.1200    0.0000 C   0  0  2  0  0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -8.0800    0.4300    0.0000 C   0  0  2  0  0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -7.8600   -2.2400    0.0000 C   0  0  1  0  0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0  1  0  0  0
  -10.7377    1.1027    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0  2  0  0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0  1  0  0  0
    2.3025   -7.3134    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    6.2500   -5.8600    0.0000 C   0  0  1  0  0  0
    7.5042   -6.6827    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0  2  0  0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0  2  0  0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    3.4300    0.8000    0.0000 C   0  0  1  0  0  0
    3.8662    2.2352    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    0.8000    1.1200    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0  2  0  0  0
   -0.7100    3.2100    0.0000 O   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
    1.7916    3.6903    0.0000 C   0  0  2  0  0  0
    1.5342    5.1681    0.0000 C   0  0
    3.2010    3.1746    0.0000 C   0  0
    4.3530    4.1366    0.0000 C   0  0  2  0  0  0
    5.7625    3.6231    0.0000 C   0  0
    6.9118    4.5869    0.0000 C   0  0
    6.6519    6.0642    0.0000 C   0  0  1  0  0  0
    5.2425    6.5777    0.0000 C   0  0  1  0  0  0
    4.0931    5.6139    0.0000 C   0  0
    4.9854    8.0564    0.0000 O   0  0
    6.1362    9.0186    0.0000 C   0  0
    7.8018    7.0285    0.0000 N   0  0
    7.6833    8.5111    0.0000 C   0  0
    9.0751    9.0703    0.0000 N   0  0
   10.0371    7.9194    0.0000 N   0  0
    9.2398    6.6489    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  2  0
 48 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53  2  1  0
 53 54  2  0
 51 55  1  0
 55 56  1  6
 55 57  1  0
 58 57  1  1
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 62 64  1  1
 64 65  1  0
 61 66  1  1
 66 67  1  0
 67 68  2  3
 68 69  1  0
 69 70  2  3
 70 66  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18609

> <plate>
PLATE 007

> <well>
H13

> <supplier_cmpd_name>
Zotarolimus

> <ctcr_id>
11288

> <supplier_cmpd_id>
T6033

> <smiles>
[H][C@@]12CCCCN1C(=O)C(=O)[C@]1(O)O[C@@H](CC[C@H]1C)C[C@H](OC)\C(C)=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(C)=C\[C@@H](C)C(=O)C[C@H](OC2=O)[C@H](C)C[C@@H]1CC[C@@H]([C@@H](C1)OC)N1C=NN=N
1

> <pd_targets>
{MTOR,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Kinase,Isomerase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Peptidyl-prolyl cis/trans isomerases",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 
Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Zotarolimus,221877-54-9,221877549,ABT-578,ABT578,UNII-H4GXR80IZE,UNIIH4GXR80IZE,H4GXR80IZE,CHEMBL219410,"ABT 578",zotarilumus,Zatarolimus,"Zotarolimus (USAN:INN)","Zotarolimus (ABT-578)","Zotarolimus
 (ABT578)","Zotarolimus;  ABT-578","Zotarolimus;  ABT578",SCHEMBL67389,cc-709,cc709,"A 179578",GTPL7974,DTXSID50873387,CH,T6033}

> <pdid>
PD021569

> <targets>
{mTOR,FKBP-12,Others}

> <classes>
{PI3K/Akt/mTOR signaling,Others}

> <pubchem_cids>
{9876378}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -6.5006    2.2411    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18610

> <plate>
PLATE 007

> <well>
H14

> <supplier_cmpd_name>
CPI-1189

> <ctcr_id>
11975

> <supplier_cmpd_id>
T3561

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor release inhibitor"}

> <synonyms>
{PI118,CPI-1189,CPI1189,183619-38-7,183619387,4-Acetamido-N-tert-butylbenzamide,4AcetamidoNtertbutylbenzamide,REN-1189,REN1189,"Cpi 1189",4-acetamido-n-(tert-butyl)benzamide,4acetamidon(tertbutyl)benz
amide,UNII-9JX1L8VH4Z,UNII9JX1L8VH4Z,CP1-1189,CP11189,9JX1L8VH4Z,N-tert-butyl-4-acetamidobenzamide,Ntertbutyl4acetamidobenzamide,Oprea1_675160,Oprea1675160,Oprea1-675160,"Oprea1 675160",REN-1654,REN16
54,"LU 02-584","LU 02584",4-(Acetylamino)-N-(1,4(Acetylamino)N(1,1-dimeth,1dimeth,T3561}

> <pdid>
PD058142

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{151118}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1851   -3.0098    0.0000 N   0  0
   -6.4804   -3.7665    0.0000 C   0  0
   -6.4728   -5.2665    0.0000 C   0  0
   -5.1700   -6.0099    0.0000 O   0  0
   -3.8748   -5.2534    0.0000 C   0  0
   -3.8823   -3.7534    0.0000 C   0  0
   -7.7994    1.4823    0.0000 N   0  0
   -7.8071    2.9823    0.0000 C   0  0
   -9.1099    3.7257    0.0000 C   0  0
  -10.4052    2.9692    0.0000 O   0  0
  -10.3976    1.4692    0.0000 C   0  0
   -9.0948    0.7258    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18611

> <plate>
PLATE 007

> <well>
H15

> <supplier_cmpd_name>
MHY1485

> <ctcr_id>
11455

> <supplier_cmpd_id>
T1908

> <smiles>
[O-][N+](=O)c1ccc(Nc2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{mhy1485,326914-06-1,326914061,"4,6-dimorpholino-N-(4-nitrophenyl)-1,3,5-triazin-2-amine","4,6dimorpholinoN(4nitrophenyl)1,3,5triazin2amine","4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-ami
ne","4,6dimorpholin4ylN(4nitrophenyl)1,3,5triazin2amine","MHY 1485",MHY-1485,MHY1485,C17H21N7O4,"4,6-bis(morpholin-4-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine","4,6bis(morpholin4yl)N(4nitrophenyl)1,
3,5triazin2amine",ChemDiv1,T1908}

> <pdid>
PD012312

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR signaling,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{2834965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18612

> <plate>
PLATE 007

> <well>
H16

> <supplier_cmpd_name>
Pomalidomide

> <ctcr_id>
686

> <supplier_cmpd_id>
T2384

> <smiles>
Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12

> <pd_targets>
{GAPC,IL1B,CRBN,IL6,MDC1,TNF,CSF2,CCL3,IKZF3,IKZF1,CUL4A,DDB1,RBX1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Disease,"DNA Repair","Immune System","Gene expression (Transcription)","Signal Transduction",Metabolism,"Infectious disease","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","RN
A Polymerase II Transcription","Signaling by GPCR","Metabolism of lipids","Leishmania infection","SARS-CoV Infections","Homology Directed Repair","Signaling by Interleukins","Generic Transcription Pat
hway","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Cell recruitment (pro-inflammatory response)","Potential therapeutics for SARS","Leishmania parasite growth and
 survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-10 signaling","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Biosyn
thesis of DPA-derived SPMs","Purinergic signaling in leishmaniasis infection","Anti-inflammatory response favouring Leishmania parasite infection","Processing of DNA double-strand break ends","RUNX1 r
egulates transcription of genes involved in differentiation of myeloid cells","Peptide ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production"
,"Chemokine receptors bind chemokines"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{C404,Pomalidomide,19171-19-8,19171198,"4-amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","4amino2(2,6dioxopiperidin3yl)isoindoline1,3dione",Actimid,CC-4047,CC4047,Pomalyst,Imnovid,"4-Amino-2-
(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione","4Amino2(2,6dioxo3piperidyl)isoindoline1,3dione",4-Aminothalidomide,4Aminothalidomide,"Pomalidomide (CC-4047)","Pomalidomide (CC4047)",3-Amino-N-(2,3Amino
N(2,6-dioxo-3-piperi,6dioxo3piperi,T2384,775351,S1567}

> <pdid>
PD004117

> <targets>
{TNF-alpha,COX,Apoptosis,Ligand for E3 Ligase}

> <classes>
{Apoptosis,PROTAC}

> <pubchem_cids>
{134780}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    3.6011   -0.0285    0.0000 C   0  0  2  0  0  0
    2.7272    1.1906    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4923    5.2539    0.0000 C   0  0  1  0  0  0
   -7.7887    6.0085    0.0000 C   0  0  2  0  0  0
   -9.0895    5.2599    0.0000 O   0  0
  -10.3887    6.0114    0.0000 C   0  0  2  0  0  0
  -10.3845    7.5114    0.0000 O   0  0
  -11.6814    8.2651    0.0000 C   0  0  1  0  0  0
  -12.9826    7.5188    0.0000 C   0  0  2  0  0  0
  -12.9868    6.0188    0.0000 C   0  0  1  0  0  0
  -11.6899    5.2651    0.0000 C   0  0  1  0  0  0
  -11.6942    3.7651    0.0000 O   0  0
  -14.2880    5.2725    0.0000 O   0  0
  -14.2795    8.2725    0.0000 O   0  0
  -11.6741    9.7659    0.0000 C   0  0
  -10.3718   10.5104    0.0000 O   0  0
   -7.7835    7.5085    0.0000 C   0  0  2  0  0  0
   -6.4819    8.2540    0.0000 C   0  0  2  0  0  0
   -5.1854    7.4995    0.0000 C   0  0  2  0  0  0
   -5.1906    5.9995    0.0000 O   0  0
   -3.8846    8.2481    0.0000 C   0  0
   -3.8816    9.7481    0.0000 O   0  0
   -6.4767    9.7540    0.0000 O   0  0
   -9.0799    8.2629    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    5.0231   -0.4999    0.0000 O   0  0
    5.0135   -1.9998    0.0000 C   0  0  1  0  0  0
    3.5840   -2.4542    0.0000 C   0  0  1  0  0  0
    3.1111   -3.8777    0.0000 C   0  0
    6.5326   -2.2868    0.0000 C   0  0
    7.0977   -3.6763    0.0000 C   0  0
    6.1770   -4.8604    0.0000 C   0  0  2  0  0  0
    4.6911   -4.6551    0.0000 C   0  0
    4.1260   -3.2657    0.0000 O   0  0
    6.7422   -6.2499    0.0000 C   0  0
    1.4428   -2.2431    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  6
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9  1  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
  6 13  1  1
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  6
 24 31  1  1
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 19  1  0
 35 37  1  1
 37 38  1  0
 34 39  1  1
 33 40  1  1
 10 41  1  6
  3 42  1  0
 43 42  1  1
 43 44  1  0
 44  2  1  0
 44 45  1  1
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 43  1  0
 48 51  1  1
  1 52  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18613

> <plate>
PLATE 007

> <well>
H17

> <supplier_cmpd_name>
Timosaponin AIII

> <ctcr_id>
12408

> <supplier_cmpd_id>
T3395

> <smiles>
[C@]12([C@@H]3[C@H](C[C@H]1[C@H]1[C@H](CC2)[C@@]2([C@H](CC1)C[C@H](CC2)O[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]([C@H]([C@H](O1)CO)O)O)C)O[C@@]1([C@H]3C)CC[C@H](CO1)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ys-II,YsII,"Timosaponin A3",41059-79-4,41059794,CHEBI:66497,AKOS037514867,ZINC238809206,Q27135101,"Smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside","Smilagenin 3ObetaDglucopyrano
syl(1>2)betaDgalactopyranoside",T3395,"Timosaponin AIII"}

> <pdid>
PD056598

> <targets>
{mTORC1}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{10628815}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -4.4991   -8.4771    0.0000 O   0  0
   -4.6946   -5.8864    0.0000 N   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.8897   -3.2954    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18614

> <plate>
PLATE 007

> <well>
H18

> <supplier_cmpd_name>
Lenalidomide

> <ctcr_id>
572

> <supplier_cmpd_id>
T1642

> <smiles>
Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O

> <pd_targets>
{IL6,TNF,CRBN,MDC1,IL1B,IKZF3,IKZF1,CUL4A,DDB1,RBX1,TNFSF11,CDH5,PTGS2}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Disease,"Immune System","DNA Repair","Signal Transduction",Metabolism,"Infectious disease","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinas
es","Metabolism of lipids","Leishmania infection","Signaling by Interleukins","SARS-CoV Infections","Homology Directed Repair","TNFR2 non-canonical NF-kB pathway","Signaling by VEGF","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Interleukin-10 signaling","Potential therapeutics for SARS","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Cell recruitment (pro-inflammatory response)","TNF receptor superfamily (TNFSF) members mediating non-canonical NF-kB pathway","VEGFA-VEGFR2 Pathway","Biosynthesis of DPA-deri
ved SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Processing of DNA double-strand break ends","Purinergic signaling in leishmaniasis infection","VEGFR2 mediated vascular 
permeability","Biosynthesis of DPAn-3 SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{TNF}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{Lenalidomide,191732-72-6,191732726,Revlimid,Revimid,"3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione","3(4Amino1oxoisoindolin2yl)piperidine2,6dione",CC-5013,CC5013,"Lenalidomide (CC-5013)","Lena
lidomide (CC5013)","CDC 501",IMiD3,"CC 5013",CDC-501,CDC501,"3-(4-Amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione","3(4Amino1oxo1,3dihydro2Hisoindol2yl)piperidine2,6dione",2,6-Pipe,6Pipe
,T1642,747972,"NSC 747972",LENALIDOMIDE}

> <pdid>
PD004118

> <targets>
{"TNF-alpha Inhibitors"}

> <classes>
{"immunomodulatory agent"}

> <pubchem_cids>
{216326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 68  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1429    9.0124    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 43  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 13  1  0
 41 64  1  0
 64 65  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18615

> <plate>
PLATE 007

> <well>
H19

> <supplier_cmpd_name>
Rapamycin

> <ctcr_id>
3116

> <supplier_cmpd_id>
T1537

> <smiles>
COC1CC(CCC1O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{FKBP1B,MAPT,FFP,FTL,TGR,RORC,FKBP1A,MTOR,NR1I2,FKBP5,EIF4E,ATP2A1,PDCD4,CYP2C9,CYP3A4,SLCO1B1,ABCB1,CYP2C19,FGF2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Secreted protein",Isomerase,Transferase,"Nuclear receptor",Kinase,"Primary active t
ransporter","Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","P-type ATPase","Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfami
ly of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group I","Calcium ATPase","Cytochrome
 P450 family 2C","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein k
inase PIKK family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Kinases (EC 2.7.x.x)","P-type ATPases","Cytochrome P450","SLC superfamily of solute carriers","ATP-b
inding cassette transporter family","1F. Retinoic acid-related orphans",Atypical,"1I. Vitamin D receptor-like receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","CYP2 family: drug metabolising s
ubset","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,"Metabolism of proteins",Hemostasis,"Immune System",Metabolism,"Cardiac conduction","Tran
smission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Post-translational prote
in modification",Translation,"Platelet homeostasis","Cytokine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Ion homeostasis","Neurotra
nsmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer",SUMOylation,"Eukaryoti
c Translation Initiation","Platelet calcium homeostasis","Signaling by Interleukins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism 
of steroids","Abacavir transmembrane transport","Signaling by FGFR in disease","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation 
by RUNX3","Loss of Function of TGFBR1 in Cancer","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by MECP2","Cap-dependent Translation Initi
ation","Reduction of cytosolic Ca++ levels","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Si
gnaling by FGFR3 in disease","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 Activity","SUMOylation of in
tracellular receptors","MECP2 regulates neuronal receptors and channels","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Interleukin-12 signa
ling",Xenobiotics,"Biosynthesis of maresins","Recycling of bile acids and salts","Signaling by FGFR3 point mutants in cancer","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression a
nd Degradation","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
FGFR3 mutant receptor activation","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FKBP1A,MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{(RS)-rapamycin,(RS)rapamycin,"Rapamycin (Sirolimus)",28-epi-Rapamycin,28epiRapamycin,253431-35-5,253431355,SpecPlus_000840,SpecPlus000840,SpecPlus-000840,"SpecPlus 000840",DivK1c_006936,DivK1c006936,
DivK1c-006936,"DivK1c 006936","Rapamycin-d3 (Sirolimus-d3)","Rapamycind3 (Sirolimusd3)",CHEMBL3560003,KBio1_001880,KBio1001880,KBio1-001880,"KBio1 001880",HMS3265I15,HMS3265I16,HMS3265J15,HMS3265J16,3
92711-19-2,392711192,MCULE-7980881185,MCULE7980881185,Q27163,"EMD 553210",S1039,A-275,553210,Rapamycin(Sirolimus),Rapamycin}

> <pdid>
PD003274

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{5040}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18616

> <plate>
PLATE 007

> <well>
H20

> <supplier_cmpd_name>
Sinensetin

> <ctcr_id>
4797

> <supplier_cmpd_id>
T4S0227

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(O2)cc(OC)c(OC)c3OC

> <pd_targets>
{AURKB,ABCB1,KMT2A,MEN1,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator",Kinase,"Primary active transporter",Reader,"Protein Kinase","ATP-binding cassette",Bromodomain,"Other protein kinase group","ABCB subfamily","ABCG subfamily"
,"Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCB subfamily","ABCG subfamily","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Abacavir transport and metabolism","M Phase","Abacavir transmembrane transport","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sinensetin,2306-27-6,2306276,"Pedalitin permethyl ether","5,6,7,3',4'-Pentamethoxyflavone","5,6,7,3',4'Pentamethoxyflavone","2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one","2(3,4Dimethoxy
phenyl)5,6,7trimethoxy4Hchromen4one","3',4',5,6,7-Pentamethoxyflavone","3',4',5,6,7Pentamethoxyflavone","4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-","4H1Benzopyran4one, 2(3,4dime
thoxyphenyl)5,6,7trimethoxy",T4S0227,1505381,SINENSETIN}

> <pdid>
PD000900

> <targets>
{PGE synthase,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{145659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 69 72  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 P   0  0
    7.8057    7.0115    0.0000 C   0  0
    8.9599    7.9692    0.0000 C   0  0
    8.7078    9.4476    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 52 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 59  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 17  1  0
 45 68  1  0
 68 69  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18617

> <plate>
PLATE 007

> <well>
H21

> <supplier_cmpd_name>
Ridaforolimus

> <ctcr_id>
3035

> <supplier_cmpd_id>
T6334

> <smiles>
COC1CC(CCC1O[P](C)(C)=O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{EFOROLIMUS(MK8669,Ridaforolimus,572924-54-0,572924540,FT-0674424,FT0674424,S1022,Deforolimus(MK-8669),"Ridaforolimus (Deforolimus, MK-8669)"}

> <pdid>
PD012223

> <targets>
{mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{71433797}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.2290   -5.5067    0.0000 F   0  0
   -0.6913   -4.0797    0.0000 C   0  0
   -2.1584   -3.7671    0.0000 F   0  0
   -1.6957   -5.1937    0.0000 F   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18  5  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18618

> <plate>
PLATE 007

> <well>
H22

> <supplier_cmpd_name>
R-7050

> <ctcr_id>
12409

> <supplier_cmpd_id>
T4637

> <smiles>
FC(F)(F)c3nnc2c(nc1ccc(Cl)cc1n23)Sc4ccccc4

> <pd_targets>
{LMNA,NPSR1,CYP2C9,ALDH1A1,CYP2C19,CYP1A2,PAX8}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Peptide receptor (family A GPCR)","Cytochrome P450 fa
mily 2","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19"
,"Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,Mitotic,"Infectious disease","Biological oxidations","M Phase","Leishmania infection","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Leis
hmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiot
ics,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nu
clear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{705,R-7050,R7050,303997-35-5,303997355,"R 7050","TNF-alpha Antagonist III, R-7050","TNFalpha Antagonist III, R7050",SMR000169297,Bionet1_000448,Bionet1000448,Bionet1-000448,"Bionet1 000448",MLS000543
328,CHEMBL1440293,SCHEMBL12058463,HMS569C10,HMS2417I09,ZINC1400776,s6643,AKOS005079822,MCULE-5915331527,MCULE5915331527,NCGC00387493-01,NCGC0038749301,HY-110203,HY110203,AK00779469,CS-0033,CS0033,T463
7}

> <pdid>
PD015671

> <targets>
{TNF-¦Á,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{1486608}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18619

> <plate>
PLATE 007

> <well>
I3

> <supplier_cmpd_name>
Isovaleramide

> <ctcr_id>
5669

> <supplier_cmpd_id>
T0361

> <smiles>
CC(C)CC(N)=O

> <pd_targets>
{}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine-derivative receptor (family A GPCR)","Melatonin receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{ISOVALERAMIDE,3-Methylbutanamide,3Methylbutanamide,541-46-8,541468,3-Methylbutyramide,3Methylbutyramide,"Butanamide, 3-methyl-","Butanamide, 3methyl",Isopentanamide,"Isovaleric amide","Isovaleric aci
d amide",UNII-9CP4KB634M,UNII9CP4KB634M,"Isovaleramide (USAN)",NFS1776,.beta.-Methylbutyramide,.beta.Methylbutyramide,9CP4KB634M,NPS-1776,NPS1776,MFCD00014807,be,T0361,S4116,Isovaleramide}

> <pdid>
PD000160

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10930}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5975    1.4911    0.0000 C   0  0
    3.8965    0.7410    0.0000 C   0  0
    5.1956    1.4910    0.0000 C   0  0
    6.4946    0.7409    0.0000 C   0  0
    6.4945   -0.7591    0.0000 C   0  0
    5.1955   -1.5091    0.0000 C   0  0
    3.8964   -0.7590    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    7.7935   -1.5091    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    5.1956    2.9910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 19  1  0
 25 26  2  0
 23 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 30 33  1  0
 33 34  1  0
 29 35  1  0
 18 36  1  0
 12 37  1  0
 37 38  1  0
 11 39  1  0
 10 40  1  0
  5 41  1  0
  4 42  1  0
  3 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18620

> <plate>
PLATE 007

> <well>
I4

> <supplier_cmpd_name>
Neodiosmin

> <ctcr_id>
12410

> <supplier_cmpd_id>
T2P2898

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neodiosmin,38665-01-9,38665019,"Diosmetin 7-neohesperidoside","Diosmetin 7neohesperidoside",BCP07307,Diosmetin-7-neohesperidoside;Diosmetin-7-O-neohesperidoside,Diosmetin7neohesperidoside;Diosmetin7O
neohesperidoside,T2P2898}

> <pdid>
PD087839

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{14310763}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18621

> <plate>
PLATE 007

> <well>
I5

> <supplier_cmpd_name>
Isoniazid

> <ctcr_id>
2919

> <supplier_cmpd_id>
T0972

> <smiles>
NNC(=O)c1ccncc1

> <pd_targets>
{FOLA,CYP3A4,CYP2D6,CYP1A2,MPO,CYP2C19,MYMA,FFP,CYP2A6,RORC,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2A6","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","1.-.-.- Oxidoreductases","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Infectious disease","Bios
ynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ROS and RNS production in phagocytes","Generic Transcription Pathway","Infection with Mycobacterium t
uberculosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX3","Late
nt infection - Other responses of Mtb to phagocytosis","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Tolerance of reactive oxygen produced by macrophages
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1A2,CYP2C19,CYP2C8,CYP2E1,CYP3A4}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{54-85-3,54853,"Isonicotinic acid hydrazide",Isonicotinohydrazide,pyridine-4-carbohydrazide,pyridine4carbohydrazide,Isoniazide,Nydrazid,Rimifon,"Isonicotinic hydrazide",Laniazid,Isonicotinylhydrazine,
Andrazide,Cotinazin,Dinacrin,Hydrazid,Neoteben,Nicizina,Nicotibina,T0972,SAM002554904,1500355,Prestw-161,Isoniazid,CPD000059082,ISONIAZID}

> <pdid>
PD001926

> <targets>
{Antibiotic,Autophagy,Bacterial,Mitophagy}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{3767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -3.9015    3.7525    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 12 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18622

> <plate>
PLATE 007

> <well>
I6

> <supplier_cmpd_name>
Isoorientin

> <ctcr_id>
12411

> <supplier_cmpd_id>
T6S0722

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
{APEX1,MAPT,TGR,KDM4E,POLB,KMT2A,MEN1,L3MBTL1,ALD,GAA,AKR1B1,FFP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Eraser,Reader,Hydrolase,Oxidoreductase,Transferase,"Lysine demethylase",Bromodomain,"Methyl-lysine/arginine binding protein","Jumonji domain-co
ntaining","MBT domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Gene expression (Transcription)",Disease,Metabolism,"Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of metab
olism","Metabolism of lipids","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of carbohydrate metabo
lism","Metabolism of steroids","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53
","Glycogen storage diseases","Metabolism of steroid hormones","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Regulation of TP53 Activity","Glycogen storage d
isease type II (GAA)","Pregnenolone biosynthesis","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteolin-6-C-glucoside,Luteolin6Cglucoside,MLS000876959,SMR000440666,MEGxp0_000099,MEGxp0000099,MEGxp0-000099,"MEGxp0 000099",CHEMBL1302308,SCHEMBL14076164,ACon1_000742,ACon1000742,ACon1-000742,"ACon
1 000742",BDBM60724,cid_6426860,cid6426860,cid-6426860,"cid 6426860",CHEBI:139455,HMS2270L22,HMS3345G01,MCULE-3951184105,MCULE3951184105,NCGC00169402-01,NCGC0016940201,DB-050949,DB050949,FT-0603655,FT
0603655,SR-01000758969,SR01000758969,3',4',5,7-,7,T6S0722,Isoorientin}

> <pdid>
PD086908

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6426860}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 21 28  1  1
 20 29  1  6
  3 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18623

> <plate>
PLATE 007

> <well>
I7

> <supplier_cmpd_name>
Daidzin

> <ctcr_id>
11156

> <supplier_cmpd_id>
T2901

> <smiles>
c1cc(ccc1c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{ALDH2,RAB9A,SMN1,ALDH1B1,ALDH1A2,IL2,NPC1,STX1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Transporter,"Unclassified protein",Oxidoreductase,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Metabolism of RNA",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Transmission across Chemical Synapses","Signaling by Rho GTPas
es","Metabolism of non-coding RNA","Biological oxidations","Signaling by Nuclear Receptors","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Neurotransmitter
 clearance","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","Signaling by Retinoic Acid","Generic Transcription Pathway","Plasma lipoprotein clearance","Serotonin cleara
nce from the synaptic cleft","RHOBTB GTPase Cycle","Ethanol oxidation","RA biosynthesis pathway","Transcriptional regulation by RUNX1","LDL clearance","Metabolism of serotonin","RHOBTB3 ATPase cycle",
"RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
{ALDH2}

> <broad_moa>
{antioxidant}

> <synonyms>
{Daidzin,552-66-9,552669,Daidzoside,"Daidzein 7-O-glucoside","Daidzein 7Oglucoside","Daidzein 7-glucoside","Daidzein 7glucoside",daidzein-7-o-glucoside,daidzein7oglucoside,"daidzein 7-O-beta-D-glucosi
de","daidzein 7ObetaDglucoside",UNII-4R2X91A5M5,UNII4R2X91A5M5,7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7(betaDGlucopyranosyloxy)3(4hydroxyphenyl)4H1benzopyran4one,CHEBI:
42202,Daidzein-7-glucos,Daidzein7glucos,T2901}

> <pdid>
PD008540

> <targets>
{ALDH-¢ñ,ALDH-¢ò,Mitochondrial Metabolism,Reverse Transcriptase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{107971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18624

> <plate>
PLATE 007

> <well>
I8

> <supplier_cmpd_name>
Homogentisic acid

> <ctcr_id>
12412

> <supplier_cmpd_id>
TCS2070

> <smiles>
C1=CC(=C(C=C1O)CC(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Homogentisic acid","2,5-Dihydroxyphenylacetic acid","2,5Dihydroxyphenylacetic acid",451-13-8,451138,"Homogentisate acid","Homogentisinic acid",Alcapton,homogentisate,"2-(2,5-dihydroxyphenyl)acetic a
cid","2(2,5dihydroxyphenyl)acetic acid","(2,5-Dihydroxyphenyl)acetic acid","(2,5Dihydroxyphenyl)acetic acid","Benzeneacetic acid",2,5-dihydroxy-,5dihydroxy,TCS2070}

> <pdid>
PD004502

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{780}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
   -0.2091   -6.3568    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1621   -7.4180    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 N   0  3
    1.2946    3.5265    0.0000 O   0  5
   -1.3033    3.5223    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18625

> <plate>
PLATE 007

> <well>
I9

> <supplier_cmpd_name>
Furacilin

> <ctcr_id>
6585

> <supplier_cmpd_id>
T0897

> <smiles>
NC(=O)N/N=C/c1oc(cc1)[N+]([O-])=O

> <pd_targets>
{ALDH1A1,LMNA,RORC,TP53,CYP3A4,KDM4E,TGR,GOR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator",Oxidoreductase,"Nuclear receptor","Cytochrome P450",Eraser,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 
3","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Phase I - Functionalizatio
n of compounds","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Mitotic Metaphase and Anaphase"
,"Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","p53-Depend
ent G1 DNA Damage Response","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","
Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{nitrofurazone,Nitrofural,Furacilin,59-87-0,59870,Furacin,Furacillin,Actin-N,ActinN,Aldomycin,Furacine,Furaldon,Nifuzon,"5-Nitro-2-furaldehyde semicarbazone","5Nitro2furaldehyde semicarbazone",Babroci
d,Chemofuran,Furacinetten,Furacoccid,Furacycline,Furaziline,Furazone,Mastofuran,Monafuracin,N,T0897,1500434,Prestw-492,NITROFURAZONE}

> <pdid>
PD001837

> <targets>
{}

> <classes>
{"antiinfective (topical)"}

> <pubchem_cids>
{5447130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
  4 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18626

> <plate>
PLATE 007

> <well>
I10

> <supplier_cmpd_name>
Coniferyl aldehyde

> <ctcr_id>
12413

> <supplier_cmpd_id>
T2S1907

> <smiles>
COC1=C(C=CC(=C1)C=CC=O)O

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ferulaldehyde,trans-Ferulaldehyde,transFerulaldehyde,"2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-","2Propenal, 3(4hydroxy3methoxyphenyl)","E-Coniferyl aldehyde; trans-Coniferaldehyde; trans-Coniferyl 
aldehyde","EConiferyl aldehyde; transConiferaldehyde; transConiferyl aldehyde",3-(4-Hydroxy-3-methoxyphenyl)-2-propenal,3(4Hydroxy3methoxyphenyl)2propenal,ACMC-1AD1V,ACMC1AD1V,SCHEMBL2506066,DTXSID807
5047,AK,T2S1907,"Coniferyl aldehyde"}

> <pdid>
PD087187

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{9984}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 12  0  0  0  0            999 V2000
   15.2999    1.5088    0.0000 Li  0  3
   12.7999    1.5088    0.0000 Li  0  3
   10.2999    1.5088    0.0000 Li  0  3
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    3.8971   -2.2516    0.0000 O   0  5
    1.2993   -2.2504    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
    2.5761    1.5169    0.0000 C   0  0
    1.2762    0.7683    0.0000 O   0  5
    2.5773    3.0169    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  6   1   1   2   1   3   1   8  -1  12  -1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18627

> <plate>
PLATE 007

> <well>
I11

> <supplier_cmpd_name>
Lithium citrate tribasic tetrahydrate

> <ctcr_id>
6617

> <supplier_cmpd_id>
T0256

> <smiles>
[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lithium citrate","Trilithium citrate",919-16-4,919164,"Citric acid trilithium salt","Lithium citrate anhydrous","CITRIC ACID, TRILITHIUM SALT","Lithium citrate tribasic tetrahydrate",1,2,"3-Propanet
ricarboxylic acid","3Propanetricarboxylic acid",2-hydroxy-,2hydroxy,"trilithium sal",T0256,T3605,1504269,Gastrodenol,"LITHIUM CITRATE"}

> <pdid>
PD009021

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{13520,5129076}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 14 24  1  0
 10 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18628

> <plate>
PLATE 007

> <well>
I12

> <supplier_cmpd_name>
Artemetin

> <ctcr_id>
12414

> <supplier_cmpd_id>
TCS1704

> <smiles>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Artemetin,Artemisetin,479-90-3,479903,Artemitin,Erianthin,UNII-73KMT7R64H,UNII73KMT7R64H,"5-Hydroxy-3,3',4',6,7-pentamethoxyflavone","5Hydroxy3,3',4',6,7pentamethoxyflavone","4H-1-Benzopyran-4-one, 2
-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-","4H1Benzopyran4one, 2(3,4dimethoxyphenyl)5hydroxy3,6,7trimethoxy",73KMT7R64H,"Quercetagetin 3,6,7,3',4'-pentamethyl ether","Quercetagetin 3,6,7,3',4
'pentamethyl ether",TCS1704}

> <pdid>
PD086982

> <targets>
{Antioxidant}

> <classes>
{Immunology/Inflammation,oxidation-reduction}

> <pubchem_cids>
{5320351}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1916   -6.0066    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  2  3
 18  9  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18629

> <plate>
PLATE 007

> <well>
I13

> <supplier_cmpd_name>
R162

> <ctcr_id>
11847

> <supplier_cmpd_id>
T4173

> <smiles>
O=C(C1=C2C=CC=C1)C3=CC=C(CC=C)C(O)=C3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R162,64302-87-0,64302870,"2-allyl-1-hydroxy-9,10-anthraquinone","2allyl1hydroxy9,10anthraquinone",2-allyl-1-hydroxy-anthraquinone,2allyl1hydroxyanthraquinone,"2-allyl-1-hydroxyanthra-9,10-quinone","2
allyl1hydroxyanthra9,10quinone","9,10-Anthracenedione, 1-hydroxy-2-(2-propenyl)-","9,10Anthracenedione, 1hydroxy2(2propenyl)","1-hydroxy-2-prop-2-enylanthracene-9,10-dione","1hydroxy2prop2enylanthrace
ne9,10dione",SCHEMBL2834207,CHEBI:85885,T4173}

> <pdid>
PD063839

> <targets>
{"glutamate dehydrogenase 1 (GDH1)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{4412951}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4855   -9.7649    0.0000 C   0  0
   -7.7845  -10.5149    0.0000 C   0  0
   -9.0836   -9.7649    0.0000 C   0  0
   -9.0836   -8.2649    0.0000 C   0  0
   -7.7846   -7.5149    0.0000 C   0  0
  -10.3826  -10.5150    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18630

> <plate>
PLATE 007

> <well>
I14

> <supplier_cmpd_name>
Feruloyltyramine

> <ctcr_id>
12415

> <supplier_cmpd_id>
T3S0645

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N-feruloyltyramine; Moupinamide","Nferuloyltyramine; Moupinamide","feruloyl tyramine",80510-09-4,80510094,SCHEMBL1675910,FT-0775785,FT0775785,3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethy
l)-2-propenamide,3(4hydroxy3methoxyphenyl)N(2(4hydroxyphenyl)ethyl)2propenamide,T3S0645,Feruloyltyramine}

> <pdid>
PD087432

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{125213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18631

> <plate>
PLATE 007

> <well>
I15

> <supplier_cmpd_name>
Orotic acid

> <ctcr_id>
27

> <supplier_cmpd_id>
T0746

> <smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <pd_targets>
{ALDH1A1,FFP,LMNA,PYRC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHODH}

> <broad_moa>
{}

> <synonyms>
{CARBOXYURACI,"Orotic acid",65-86-1,65861,6-Carboxyuracil,6Carboxyuracil,Orodin,Oropur,Orotonin,Orotonsan,"Vitamin B13",Oroturic,Orotyl,"Whey factor","2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxyl
ic acid","2,6dioxo1,2,3,6tetrahydropyrimidine4carboxylic acid","Uracil-6-carboxylic acid","Uracil6carboxylic acid","6-Uracilcarboxylic acid","6Uracilcarboxylic acid","Animal gala",T5078,T0746,S2336,"O
rotic Acid Monohydrate","Orotic acid (6-Carboxyuracil)"}

> <pdid>
PD001471

> <targets>
{Others,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{967}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    1.2626   -2.2300    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    2.5262    1.5212    0.0000 C   0  0
    3.8064    2.3028    0.0000 C   0  0
    3.7697    3.8023    0.0000 O   0  0
    5.1235    1.5848    0.0000 C   0  0
    6.4037    2.3664    0.0000 O   0  0
    5.1602    0.0853    0.0000 C   0  0
    3.8799   -0.6963    0.0000 C   0  0
    2.5235   -3.0440    0.0000 C   0  0
    2.4774   -4.5421    0.0000 C   0  0
    3.7528   -5.3316    0.0000 O   0  0
    5.0742   -4.6217    0.0000 C   0  0
    5.1202   -3.1224    0.0000 C   0  0
    3.8447   -2.3330    0.0000 C   0  0
    6.4416   -2.4126    0.0000 C   0  0
    6.4875   -0.9133    0.0000 O   0  0
    7.7170   -3.2020    0.0000 C   0  0
    7.6711   -4.7013    0.0000 C   0  0
    8.9465   -5.4907    0.0000 O   0  0
    6.3497   -5.4111    0.0000 C   0  0
    1.1553   -5.2523    0.0000 C   0  0
   -0.1215   -4.4649    0.0000 C   0  0
   -1.4418   -5.1768    0.0000 C   0  0
   -2.7185   -4.3894    0.0000 O   0  0
   -1.4854   -6.6762    0.0000 C   0  0
   -2.8057   -7.3881    0.0000 O   0  0
   -0.2087   -7.4636    0.0000 C   0  0
    1.1116   -6.7517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 27  1  0
 25 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18632

> <plate>
PLATE 007

> <well>
I16

> <supplier_cmpd_name>
Proanthocyanidins

> <ctcr_id>
11065

> <supplier_cmpd_id>
T2849

> <smiles>
O(C1(Oc2c(C(O)C1O)c(O)cc(O)c2)c1cc(O)c(O)cc1)C1C(Oc2c(C1)c(O)cc(O)c2)c1cc(O)c(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Procyanidin,4852-22-6,4852226,20347-71-1,20347711,Procyanidins,"BRN 1675863","Procyanidin, Technical grade",SCHEMBL15091123,DTXSID90858698,CHEBI:166895,BCP25503,HY-N0794,HYN0794,C31H28O12,MFCD0166285
1,s5105,AKOS025402316,AC-8032,AC8032,CCG-270176,CCG270176,CCG-270178,CCG270178,AK321485,CS,T2849,Proanthocyanidins}

> <pdid>
PD056281

> <targets>
{Antioxidant,Bacterial,Fungal}

> <classes>
{oxidation-reduction,Anti-infection}

> <pubchem_cids>
{107876}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18633

> <plate>
PLATE 007

> <well>
I17

> <supplier_cmpd_name>
Gossypol

> <ctcr_id>
3549

> <supplier_cmpd_id>
T6518

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O

> <pd_targets>
{TP53,SLC2A1,THRB,AKR1B1,KDM4E,HTT,CASP7,MAPT,CYP2C19,MAPK1,ALOX12,ESR1,ALD,BLM,POLB,MDH2,CYP2C9,LDHA,GUAB,BCL2L1,BCL2,MCL1,AMPC,USP2,BCL2L2,VCP,LDH,KIF11,PKM,RECQL,RORC,KMT2A,MEN1,HPGD,CASP1,HIF1A,TG
R,ALOX15,CYP3A4,CYP1A2,MDH1,HSD17B10,FFP,GAA,ALDH1A1,CYP2D6,LDHB,EIF4G1,LEF,ISPE,ESR2,GALK1,NPSR1,MPG,LMNA,NS1,GROES,GROL,HSPD1,HSPE1,FTL,TST,PYK,MTOR,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Membrane receptor","Other nuclear protein","Electrochemical transporte
r","Nuclear receptor",Oxidoreductase,Eraser,Protease,"Cytochrome P450",Kinase,"Other ion channel",Hydrolase,"Primary active transporter",Reader,Transferase,"Family A G protein-coupled receptor","SLC s
uperfamily of solute carriers","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cysteine protease","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 3","Misce
llaneous ion channel","Endoplasmic reticular retrotranslocon family",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease","Peptide receptor (family A GPCR)","SLC02 fami
ly of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Cytochrome P450 family 
2C","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group A","Bcl-2 family","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cy
tochrome P450 family 2D","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear ho
rmone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 
3 group A member 1","Cytochrome P450 2C9","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Meta
llo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 2","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Peptidases and protein
ases","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family",Kinesins,"2.7.1.40 Pyruvate kinases","3.2.1.- Glycosidases","G protein-coupled receptors
","SLC2 family of hexose and sugar alcohol transporters","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Steroid hormone receptors","CA: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","CYP1 family
","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"SLCO family of organic anion transporting polypeptides","Class I transporters","C14: Caspase","Mitogen-activated prot
ein kinases (MAP kinases)","3A. Estrogen receptors","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Programmed Cell Death","Neuronal System","Immune System","DNA Repair","Vesicle-mediated transport","Cellula
r responses to external stimuli","Signal Transduction","Cell Cycle Checkpoints","Disorders of transmembrane transporters","Post-translational protein modification","Metabolism of lipids","RNA Polymera
se II Transcription",Apoptosis,"Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Metabolism of carbohydrat
es","The citric acid (TCA) cycle and respiratory electron transport","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Infectiou
s disease","Membrane Trafficking","Cellular responses to stress","Metabolism of amino acids and derivatives","Diseases of metabolism",Translation,"Intracellular signaling by second messengers",Mitotic
,"G1/S DNA Damage Checkpoints","SLC transporter disorders",SUMOylation,"Metabolism of steroids","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsy
naptic signal transmission","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution 
of Abasic Sites (AP sites)","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","FLT3 signaling in disease","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR
) signaling pathways","Signaling by Interleukins","SARS-CoV Infections","Intra-Golgi and retrograde Golgi-to-ER traffic","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases
 of carbohydrate metabolism","Eukaryotic Translation Initiation","Uptake and actions of bacterial toxins","PIP3 activates AKT signaling","Diseases of glycosylation","Leishmania infection","Base-Excisi
on Repair","AP Site Formation","M Phase","trans-Golgi Network Vesicle Budding","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","Defective SLC2A1 causes GLUT1 deficiency syndr
ome 1 (GLUT1DS1)","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional Regulation by MECP2","Apoptotic factor-mediated response","Activation of NMDA receptors 
and postsynaptic events","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX1","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway",Gluconeogenesis,"Pyruvate metabolism","Signaling by FLT3 ITD
 and TKD mutants",Inflammasomes,"Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Golgi-to-ER retrograde transport",Glycolysis,"Transcriptional 
regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Ethanol oxidation","Cap-dependent Transl
ation Initiation","Uptake and function of anthrax toxins","Negative regulation of the PI3K/AKT network","Diseases associated with glycosylation precursor biosynthesis","Leishmania parasite growth and 
survival",Depurination,"Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","p53-Dependent G1 DNA Dama
ge Response","SUMOylation of intracellular receptors","Pregnenolone biosynthesis","Regulation of MECP2 expression and activity","Cytochrome c-mediated apoptotic response","Post NMDA receptor activatio
n events",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)"
,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","Regulation of TP53 Activity","Attachment and Entry","COPI-dependent Golgi-
to-ER retrograde traffic","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Glyco
gen storage disease type II (GAA)","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Defective
 GALK1 can cause Galactosemia II (GALCT2)","Anti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","Mitotic Anaphase","RUNX1 regulates genes involved in m
egakaryocyte differentiation and platelet function","Sulfide oxidation to sulfate","Recycling of bile acids and salts","Stabilization of p53","Activation of caspases through apoptosome-mediated cleava
ge","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expr
ession and Degradation","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Translation initiation complex formation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Autodegradat
ion of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiati
on of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor","MCL1 inhibitor"}

> <synonyms>
{gossypol,303-45-7,303457,(-)-Gossypol,()Gossypol,90141-22-3,90141223,Pogosin,(+)-Gossypol,(+)Gossypol,"Tash 1",(R)-Gossypol,(R)Gossypol,(R)-(-)-Gossypol,(R)()Gossypol,"AT 101",(+/-)-Gossypol,(+/)Goss
ypol,"BL 193",ssypol,20300-26-9,20300269,AT101,C30H30O8,NSC56817,"BRN 1917878",CHEMBL51483,"303-45-7 (free)","303457 (free)",2,2'-bi(8-Formyl-1,2'bi(8Formyl1,6,7-t,7t,T6518,14482,1504019,"NSC 56817",G
ossypol,GOSSYPOL}

> <pdid>
PD000766

> <targets>
{Bcl-2 Family}

> <classes>
{antiHIV,antispermatogenic,antineoplastic,Apoptosis}

> <pubchem_cids>
{3503}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
    6.4885   -9.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 17 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18634

> <plate>
PLATE 007

> <well>
I18

> <supplier_cmpd_name>
nordihydroguaiareticacid

> <ctcr_id>
12416

> <supplier_cmpd_id>
TJS2190

> <smiles>
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

> <pd_targets>
{HSD17B10,HPL,IGF1R,ALDH1A1,FOS,JUN,REP,ALOX5,ALOX15,ALOX12,LOX1.1,ALOX15B,GAG-POL,MEX-5,TTR,CYP19A1,HSP90AA1,HSP90AB1,KDM4E,ALD,RECQL,MAPT,FFP,G6PD-6PGL,HIF1A,PTGS1,HSD17B2,ESR1,TP53,CYP3A4,LTB4R,TDP
1,HPGD,POS-1,HSF1,HSD17B1,MAPK1,PTGS2,AR,TRPA1,CYP2C9,CYP2C19,USP2,BLM,CYP2D6,GMNN,NFKB1,FTL,PMP22,KMT2A,MEN1,CHRM1,LEF,THPO,POLB,NS1,LMNA,GLA,CYP1A2,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Secreted protein","Other cytosolic protein","Epigenetic regulator","Membrane receptor","Ion channel",Oxidoreductase,Kinase,Transferase,"Cytochrom
e P450",Eraser,"Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 19","Lysine demethylase","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Transient receptor potential channel","TK protein kinase group","Cytochrome P450 family 19A","Jumonji domain-contai
ning","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C"
,"Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 3A4","Leukotriene receptor","CMGC protein kinase MAPK family","Nu
clear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1","Other nuclear protein",Protease,Reader,"Cytochrome P450 family 2","Cysteine protease",Bromodomain,"Metallo protease","C
ytochrome P450 family 1","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 family 2D","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Atypical prot
ein kinase group","Cytochrome P450 2C9","Cytochrome P450 2C19","Cysteine protease C19 family","Cytochrome P450 2D6","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 1A1","Atypic
al protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Ion channels","Catalytic receptors","Anti-infective targets","Eicosanoid turnover",Transthyretin,"Cytochrome P450","Chromatin modifying enzymes","1.-.-.- Ox
idoreductases","Nuclear hormone receptors","G protein-coupled receptors","Heat shock proteins","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases","Viral protein targets",Lipoxygena
ses,CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases",Cyclooxygenase,"Steroid hormone receptors","CYP3 family","Leukotriene receptors","Prostaglandin synthases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Transient Receptor Potential channels","TK: Tyrosine kinase","Coronavirus (CoV) proteins","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases
)","3C. 3-Ketosteroid receptors","Receptor tyrosine kinases (RTKs)","ERK subfamily","Type II RTKs: Insulin receptor family","Peptidases and proteinases","CYP2 family: drug metabolising subset","CA: Cy
steine (C) Peptidases","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Neuronal System","Cellular responses to external stimuli","Gene expression (Transcription)","Cell Cycle","DNA Repair","Immune System","Transport of small mol
ecules","Metabolism of amino acids and derivatives","Signaling by Receptor Tyrosine Kinases","Biological oxidations","Infectious disease","Metabolism of lipids","Signaling by GPCR","Transmission acros
s Chemical Synapses","Cellular responses to stress","RNA Polymerase II Transcription","Cell Cycle Checkpoints",Mitotic,"DNA Double-Strand Break Repair","Innate Immune System","Ion channel transport","
Branched-chain amino acid catabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Phase I - Functionalization of compounds","SARS-CoV Infections","Biosynthesis of specialized 
proresolving mediators (SPMs)","Fatty acid metabolism","HIV Infection","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Me
tabolism of steroids","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","GPCR ligand binding","Mitotic G2-G2/M phases","Nonhomologous End-Joining (NHEJ)","Cellular response to heat stress"
,"Toll-like Receptor Cascades","Stimuli-sensing channels","IGF1R signaling cascade","Ethanol oxidation","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","HIV Lif
e Cycle","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","G2/M Transition","HSF1-dependent transactivation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","TRP channels","IRS-related events triggered by IGF1R","SARS-CoV-2 
Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Synthesis of 15-eicosatetraenoic acid derivatives","Early Phase of HIV Life Cycle","Visual phototransduction","Endogenous sterols",
"Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","p53-Dependent G1 DNA
 Damage Response","Biosynthesis of maresins","Eicosanoid ligand-binding receptors","Centrosome maturation","Biosynthesis of D-series resolvins","Attenuation phase","MyD88 cascade initiated on plasma m
embrane","RUNX2 regulates bone development","Replication of the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosy
nthesis of DPAn-3-derived maresins","Integration of provirus","The canonical retinoid cycle in rods (twilight vision)","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of
 maresin-like SPMs","Leukotriene receptors","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","RUNX2 regulates osteoblast differentiation"
,"2-LTR circle formation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are i
nactivated","Vesicle-mediated transport","Developmental Biology",Hemostasis,"Cytokine Signaling in Immune system","Membrane Trafficking","Nervous system development","Platelet activation","signaling a
nd aggregation","Base Excision Repair","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated init
iation of Schwann cell myelination","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","M Phase","Sphingolipid metabolism","Transc
riptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Up
take and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism",Xenobiotics,"Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Interleukin-1 signaling","Amine ligand-binding receptors","PCNA-Dependent Long Patch Bas
e Excision Repair","Mitotic Anaphase","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musc
arinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Degradation","Presynaptic phase of homologous 
DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"NORDIHYDROGUAIARETIC ACID",500-38-9,500389,NDGA,"Dihydronorguaiaretic acid",Actinex,"Nordihydroguairaretic acid","1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-","1,2Benzenediol, 4,4'(2,3di
methyl1,4butanediyl)bis","Norhydroguaiaretic acid","Norguaiaretic acid, dihydro-","Norguaiaretic acid, dihydro",Dinorgu,TJS2190,nordihydroguaiareticacid}

> <pdid>
PD001362

> <targets>
{Antioxidant,Autophagy,Ferroptosis,Lipoxygenase}

> <classes>
{oxidation-reduction,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4534}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    0.0000   -0.7500    0.0000 S   0  0
    1.3000   -2.2500    0.0000 S   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0  1  0  0  0
    6.5000   -2.2500    0.0000 N   0  0
    7.8000   -1.5000    0.0000 C   0  0
    9.0989   -2.2502    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7989    3.0002    0.0000 O   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.6000    4.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0018    3.0031    0.0000 N   0  0
    0.0039    4.5039    0.0000 C   0  0
   -1.2935    5.2566    0.0000 O   0  0
    1.3043    5.2516    0.0000 C   0  0
    5.2031    4.5008    0.0000 C   0  0
    6.5039    5.2494    0.0000 C   0  0
    6.6469    6.7297    0.0000 N   0  0
    8.1152    7.0365    0.0000 C   0  0
    8.8607    5.7349    0.0000 N   0  0
    7.8531    4.6237    0.0000 C   0  0
    9.0989    0.7502    0.0000 C   0  0
    7.7982   -4.5031    0.0000 C   0  0
    7.7961   -6.0031    0.0000 C   0  0
    9.0985   -3.7554    0.0000 C   0  0
    2.6031   -6.0008    0.0000 C   0  0
    3.9032   -6.7490    0.0000 O   0  0
    1.3054   -6.7531    0.0000 N   0  0
   12.8996    0.5165    0.0000 C   0  0
   11.6003   -0.2331    0.0000 O   0  0
   14.1995   -0.2335    0.0000 C   0  0
   15.4988    0.5161    0.0000 F   0  0
   14.1995   -1.7335    0.0000 F   0  0
   15.4985   -0.9837    0.0000 F   0  0
   12.8996    2.0165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  1  1  0
 20 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 12 32  1  1
  8 33  1  1
 33 34  1  0
 33 35  1  0
  4 36  1  6
 36 37  2  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 39 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18635

> <plate>
PLATE 007

> <well>
I19

> <supplier_cmpd_name>
Exherin trifluoroacetate

> <ctcr_id>
11836

> <supplier_cmpd_id>
T1608

> <smiles>
S1SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C)Cc1nc[nH]c1)C)C(C)C)C(=O)N.C(=O)(C(F)(F)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ADH-1 trifluroacetate","ADH1 trifluroacetate","Exherin TFA",1135237-88-5,1135237885,"Exherin (trifluoroacetate)","ADH-1 trifluoroacetate","ADH1 trifluoroacetate",UNII-4OJ57R316O,UNII4OJ57R316O,"ADH-
1 (trifluoroacetate)","ADH1 (trifluoroacetate)",4OJ57R316O,"1135237-88-5 (TFA)","1135237885 (TFA)",229971-81-7,229971817,"ADH-1 Peptide trifluroacetate","ADH1 Peptide trifluroacetate",DTXS,T1608,"Exhe
rin trifluoroacetate"}

> <pdid>

> <targets>
{N-cadherin,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24203776}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18636

> <plate>
PLATE 007

> <well>
I20

> <supplier_cmpd_name>
Tyrosol

> <ctcr_id>
4194

> <supplier_cmpd_id>
T2861

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{adrenergic agonist,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.1651   -1.2500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 O   0  0
    2.6108   -5.9949    0.0000 C   0  0
    2.6160   -7.4949    0.0000 Cl  0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.1985   -2.9859    0.0000 Cl  0  0
    2.6004   -2.9949    0.0000 C   0  0
    2.5970   -1.9949    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18637

> <plate>
PLATE 007

> <well>
I21

> <supplier_cmpd_name>
Hexachlorophene

> <ctcr_id>
2687

> <supplier_cmpd_id>
T1019

> <smiles>
Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl

> <pd_targets>
{AR,USP2,SERPINE1,THRB,HSD17B10,HSPA1A,KMT2A,MEN1,MCL1,ISPE,BLM,MEX-5,MIF,GROES,GROL,HSPD1,HSPE1,HTT,HIF1A,ALOX12,LMNA,RECQL,RORC,DNAB,ESR1,TSHR,MAPT,EIF4G1,RECD,REP,GALK1,CASP7,POS-1,HSPA8,NPY1R,MAPK
3,MAPK1,CAPN2,VCP,HPGD,CYP3A4,RECA,NAPEPLD,SKA,POLB,ENV,ALOX15,FTL,LEF,HSP90AA1,ESR2,MAPK14,TST,CYP1A2,HTR2B,SLC6A4,TACR2,HSPA5,PTGS2,EGFR,LCK,PAX8,ADRA2C,ACHE,ADORA2A,HTR2C,ERBB2,ADRA2A,CYP2C19,ADORA
3,FYN,TBXAS1,FABI,DLD,SDHD,GLUD1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Other cytosolic protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor",Transporter,"Surface antigen","Nuc
lear receptor",Protease,Oxidoreductase,Reader,Transferase,Isomerase,"Family A G protein-coupled receptor",Kinase,"Primary active transporter","Cytochrome P450",Phosphodiesterase,"Electrochemical trans
porter",Hydrolase,"Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Metallo protease","Peptide receptor (family A GPCR)","Protein Kinase","
Endoplasmic reticular retrotranslocon family","Cytochrome P450 family 3","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 fami
ly 2","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAE clan","Nuclear hormone 
receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group A","Glycohormone receptor","Cysteine protease CD clan","Short peptide receptor (family A GPCR)","CMGC protein kinase group","C
ytochrome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","SLC06 neurotransmitter transporter family","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Cytochrome 
P450 family 2C","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 3 group C member 4","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine pro
tease C1A family","Metallo protease M1 family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group A member 1","Cysteine protease C14 family","Neuropept
ide Y receptor","CMGC protein kinase MAPK family","Cysteine protease C2 family","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome 
P450 1A1","Serotonin receptor","Neurokinin receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Adrenergic receptor","Adenosine receptor","Cytochrome P450 2C19","Cytoc
hrome P450 5A1","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Peptidases and proteinases","Heat shock proteins","B-cell lymphoma 2 (Bcl-2) protein family","Eicosanoid turnover",
"G protein-coupled receptors","Anti-infective targets","Kinases (EC 2.7.x.x)","Cytochrome P450","Endocannabinoid turnover","SLC superfamily of solute carriers","Catalytic receptors","Acetylcholine tur
nover","Steroid hormone receptors","CA: Cysteine (C) Peptidases","1A. Thyroid hormone receptors",Lipoxygenases,"1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","Viral protein targe
ts","CD: Cysteine (C) Peptidases","Neuropeptide Y receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP3 family","<i>N</i>-Acylethanolamine turnover","CYP1 family",
"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Tachykinin receptors",Cyclooxygenase,"Receptor kinases",Adrenoceptors,"Adenosine receptors","CYP2 family: drug metabolising 
subset",CYP5,"CYP7 and CYP8 families","3C. 3-Ketosteroid receptors","C19: Ubiquitin-specific protease","3A. Estrogen receptors","Coronavirus (CoV) proteins","C14: Caspase","Mitogen-activated protein k
inases (MAP kinases)","C2: Calpain","Monoamine transporter subfamily","TK: Tyrosine kinase","ERK subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","
Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cellular responses to external stimuli","Immune System","DNA Repair","Cell Cycle",Disease,"Neuronal System","Programmed Cell Dea
th","Signal Transduction","Vesicle-mediated transport","Developmental Biology","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of amino acids and derivatives","
Cellular responses to stress","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Infectious disease","Transmission across Chemical Synapses",Transla
tion,"Diseases of metabolism",Apoptosis,"Signaling by GPCR","Innate Immune System","Diseases of programmed cell death","Base Excision Repair","Membrane Trafficking","Intracellular signaling by second 
messengers","Biological oxidations","Nervous system development","The citric acid (TCA) cycle and respiratory electron transport","Generic Transcription Pathway",SUMOylation,"Branched-chain amino acid
 catabolism","Cellular response to heat stress","Signaling by Interleukins","Homology Directed Repair","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Pha
se","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Eukaryotic Translation Initiation","SARS-CoV Infections","Diseases of glycosylation","Intrinsic Pathway fo
r Apoptosis","GPCR ligand binding","Toll-like Receptor Cascades","Neurodegenerative Diseases","GPCR downstream signalling","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding"
,"Uptake and actions of bacterial toxins","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Sulfur amino acid metabolism","Phase I - Functionalization of compounds","Neurotransmitter clearance"
,"HIV Infection","Phospholipid metabolism","Axon guidance","Pyruvate metabolism and Citric Acid (TCA) cycle","Glutamate and glutamine metabolism","Transcriptional regulation by RUNX2","Transcriptional
 Regulation by TP53","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SUMO E3 ligases SUMOylate target proteins","HSF1-dependent transactivation","Interleukin-4 and Interleukin-13 signali
ng","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-12 family signaling","Transcriptional Regulation by MECP2","Oxygen-dependent proline hydroxylation of Hyp
oxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX1","Leishmania parasite growth
 and survival","Activation of NMDA receptors and postsynaptic events","Cap-dependent Translation Initiation","SARS-CoV-2 Infection","Diseases associated with glycosylation precursor biosynthesis","Apo
ptotic factor-mediated response","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Deregulated CDK5 triggers multiple neurodegenerative pathways in A
lzheimer's disease models","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle B
iogenesis","Uptake and function of anthrax toxins","G2/M Transition","Negative regulation of the PI3K/AKT network","Degradation of cysteine and homocysteine","Cytochrome P450 - arranged by substrate t
ype","Serotonin clearance from the synaptic cleft","Regulation of HSF1-mediated heat shock response","G alpha (q) signalling events","Host Interactions of HIV factors","Glycerophospholipid biosynthesi
s","Semaphorin interactions","Citric acid cycle (TCA cycle)","RUNX2 regulates bone development","Regulation of TP53 Activity","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","SUMOylation of i
ntracellular receptors","Attenuation phase","HDR through Homologous Recombination (HRR)","Interleukin-12 signaling","Regulation of MECP2 expression and activity","Biosynthesis of DPAn-3 SPMs","Mitotic
 Anaphase","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates estrogen receptor mediated transcription","Anti-inflammatory response favouring Leishmania parasite infection","Post NM
DA receptor activation events","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","SARS-CoV-2 Genome Replication and Transcription","Defective GA
LK1 can cause Galactosemia II (GALCT2)","Cytochrome c-mediated apoptotic response","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plas
ma membrane","Attachment and Entry","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Visual phototransduction","PCNA-Dependent Long Patch Base Excision Repair","Centrosome maturation",
PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Sulfide oxidation to sulfate",Xenobiotics,"Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-
1 replication and disease pathogenesis","Synthesis of PC","Sema4D in semaphorin signaling","Nucleotide-like (purinergic) receptors",Eicosanoids,"RUNX2 regulates osteoblast differentiation","Regulation
 of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived m
aresins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Translation initiation complex formation","Replication 
of the SARS-CoV-2 genome","Activation of caspases through apoptosome-mediated cleavage","Replication of the SARS-CoV-1 genome","MAP kinase activation","Biosynthesis of maresin-like SPMs","The canonica
l retinoid cycle in rods (twilight vision)","Biosynthesis of DPAn-3-derived protectins and resolvins","Loss of proteins required for interphase microtubule organization from the centrosome","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Tachykinin receptors bind tachykinins","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface r
eceptors by recruiting them to clathrin adapters",Adrenoceptors,"Sema4D induced cell migration and growth-cone collapse","CYP2E1 reactions","Adenosine P1 receptors","Nef and signal transduction","Regu
lation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","
Biosynthesis of A2E","implicated in retinal degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Activation of the AP-1 family of transcription fa
ctors","ERKs are inactivated"}

> <broad_targets>
{GLUD1,SDHD}

> <broad_moa>
{"potassium channel activator"}

> <synonyms>
{"Bis(3,5,6-trichloro-2-hydroxyphenyl)-methane","Bis(3,5,6trichloro2hydroxyphenyl)methane",hexachlorophene,70-30-4,70304,Hexachlorofen,Hexachlorophen,Nabac,pHisoHex,Almederm,Exofene,Fostril,Gamophene,
Hexophene,Steraskin,Tersaseptic,Acigena,Dermadex,Distodin,Gamophen,Hexabalm,Hexafen,Phiso,T1019,SAM002554903,1500328,Prestw-1472,Hexachlorophene,CPD000058356,HEXACHLOROPHENE}

> <pdid>
PD002310

> <targets>
{}

> <classes>
{"antiinfective (topical)"}

> <pubchem_cids>
{3598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18638

> <plate>
PLATE 007

> <well>
I22

> <supplier_cmpd_name>
4-Methylesculetin

> <ctcr_id>
986

> <supplier_cmpd_id>
TJS0338

> <smiles>
CC1=CC(=O)Oc2cc(O)c(O)cc12

> <pd_targets>
{HPGD,HSD17B10,KDM4E,AKR1B1,CYP3A4,THRB,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Eraser,Protease,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","Nuclear h
ormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Cytochro
me P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Cytochrome P450","Nuclear hormone receptors","Prostaglandin synthases","1.14.11.- Histone demethylases
","CYP3 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of lipids","Metabolism of amino acids and derivatives","Post-translational protein modification","Biological oxidations","Biosynthesis of specialized p
roresolving mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids",SUMOylation,"Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Metabolism of s
teroid hormones","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Biosynthesis of maresins","SUMOylation of intracellul
ar receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLESCULETI,KBioGR_002330,KBioGR002330,KBioGR-002330,"KBioGR 002330",KBioSS_001509,KBioSS001509,KBioSS-001509,"KBioSS 001509",4-Methylesculetin,4Methylesculetin,529-84-0,529840,"6,7-DIHYDROXY-4-ME
THYLCOUMARIN","6,7DIHYDROXY4METHYLCOUMARIN","6,7-Dihydroxy-4-methyl-2H-chromen-2-one","6,7Dihydroxy4methyl2Hchromen2one",Methylesculetin,4-Methylaesculetin,4Methylaesculetin,4-Methylesculetol,4Methyle
sculetol,"4-Methyl-6,7-dihydroxycoumarin","4Methyl6,7dihydroxycoumarin",6,7-dihydroxy-4-meth,7dihydroxy4meth,TJS0338,1500729,4-METHYLESCULETIN}

> <pdid>
PD001611

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5319502}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18639

> <plate>
PLATE 007

> <well>
J3

> <supplier_cmpd_name>
L-Leucine

> <ctcr_id>
7979

> <supplier_cmpd_id>
T3O2749

> <smiles>
CC(C)CC(N)C(O)=O

> <pd_targets>
{SLC7A5,LMNA}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid transporter/glycopro
tein-associated family","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of inorganic cations/anions and amino acids/oligopeptides","Amino acid transport across the plasma membrane","Cell Cyc
le",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{BCAT1,BCAT2,LARS,LARS2,LCMT1,LCMT2}

> <broad_moa>
{}

> <synonyms>
{DL-Leucine,DLLeucine,328-39-2,328392,H-DL-Leu-OH,HDLLeuOH,"2-Amino-4-methylpentanoic acid","2Amino4methylpentanoic acid","Leucine, DL-","Leucine, DL",(RS)-Leucine,(RS)Leucine,(+-)-Leucine,(+)Leucine,
MFCD00063087,(+/-)-Leucine,(+/)Leucine,NSC46709,CHEBI:25017,L-Leucine-d10,LLeucined10,"DL-Leucine, 99+","DLLeucine, 99+",DL-LEUCINE-2-D1,DLLEUCINE2D1,25322-63-8,25322638,L-Leucine-15N,LLeucine15N,D-Le
ucine-2-d1,DLeucine2d1,DL-,DL,T3O2749,T4772,L-Leucine}

> <pdid>
PD008452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5255803,857}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18640

> <plate>
PLATE 007

> <well>
J4

> <supplier_cmpd_name>
LY-364947

> <ctcr_id>
11450

> <supplier_cmpd_id>
T2048

> <smiles>
[nH]1ncc(c1c1ccccn1)c1ccnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y36494,396129-53-6,396129536,LY-364947,LY364947,4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline,4(3(pyridin2yl)1Hpyrazol4yl)quinoline,4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE,4(3PYRIDIN2YL1HPYRAZOL4
YL)QUINOLINE,"TGF-beta RI Kinase Inhibitor","TGFbeta RI Kinase Inhibitor","HTS 466284","TbetaR-I Inhibitor","TbetaRI Inhibitor","LY 364947",HTS-466284,HTS466284,CHEMBL261454,4-(3-pyridin-2-yl)(1h),4(3
pyridin2yl)(1h),T2048}

> <pdid>

> <targets>
{CK1¦Ä,MLK-7K,TGF¦ÂRI,TGF¦ÂRII,RIPK2}

> <classes>
{Metabolism,Apoptosis,MAPK,"Stem Cells"}

> <pubchem_cids>
{447966}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18641

> <plate>
PLATE 007

> <well>
J5

> <supplier_cmpd_name>
LY 303511

> <ctcr_id>
3594

> <supplier_cmpd_id>
T2434

> <smiles>
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4

> <pd_targets>
{BRD3,BRD2,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional regulation by RUNX3","Potential
 therapeutics for SARS","RUNX3 regulates p14-ARF"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"casein kinase inhibitor","mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"LY 303511",154447-38-8,154447388,LY303511,ly-303511,ly303511,8-phenyl-2-(piperazin-1-yl)-4h-chromen-4-one,8phenyl2(piperazin1yl)4hchromen4one,8-phenyl-2-piperazin-1-ylchromen-4-one,8phenyl2piperazin
1ylchromen4one,2-Piperazinyl-8-phenyl-4H-1-benzopyran-4-one,2Piperazinyl8phenyl4H1benzopyran4one,2-(1-Piperazinyl)-8-phenyl-4H-1-benzopyran-4-one,2(1Piperazinyl)8phenyl4H1benzopyran4one,8-Phenyl-2-Pip
erazin-1,8Phenyl2Piperazin1,T2434,T4423,"EMD 440203","LY303511 hydrochloride",440203}

> <pdid>
PD021713

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2111    5.9837    0.0000 C   0  0
    5.2189    7.4837    0.0000 O   0  0
    6.5072    5.2270    0.0000 C   0  0
    7.8110    5.9702    0.0000 C   0  0
    9.1071    5.2134    0.0000 C   0  0
   10.4114    5.9544    0.0000 C   0  0
   11.7052    5.1954    0.0000 C   0  0
   11.6948    3.6955    0.0000 C   0  0
   12.9887    2.9365    0.0000 O   0  0
   10.3906    2.9545    0.0000 C   0  0
    9.0968    3.7134    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 25  7  1  0
  5 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18642

> <plate>
PLATE 007

> <well>
J6

> <supplier_cmpd_name>
Trilobatin

> <ctcr_id>
12417

> <supplier_cmpd_id>
T2S0731

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trilobatin,4192-90-9,4192909,p-Phloridzin,pPhloridzin,p-Phlorizin,pPhlorizin,UNII-23298I791N,UNII23298I791N,CHEMBL514177,23298I791N,phloretin-4'-O-glucoside,phloretin4'Oglucoside,phloretin-4'-beta-D-
glucoside,phloretin4'betaDglucoside,"phloretin 4'-glucoside","phloretin 4'glucoside",Phloretin-4-O-glucoside,Phloretin4Oglucoside,MEGxp0_002006,MEGxp0002006,MEGxp0-002006,"MEGxp0 002006",SCHEMBL114475
8,ACon1_000618,ACon1000618,ACon1-000618,"ACon1 000618",DTXSID101946,T2S0731}

> <pdid>
PD087950

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{6451798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   10.3915   -7.4956    0.0000 Cl  0  0
   10.3938   -5.9956    0.0000 C   0  0
   11.6940   -5.2477    0.0000 N   0  0
   11.6964   -3.7477    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
    9.0982   -3.7435    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 N   0  0
    3.9008   -3.7437    0.0000 C   0  0
    2.6028   -2.9918    0.0000 C   0  0
    1.3026   -3.7398    0.0000 C   0  0
    1.3003   -5.2398    0.0000 C   0  0
    0.0001   -5.9878    0.0000 Cl  0  0
    2.5982   -5.9918    0.0000 C   0  0
    3.8984   -5.2438    0.0000 C   0  0
    5.1963   -5.9958    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  2  3
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 12 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18643

> <plate>
PLATE 007

> <well>
J7

> <supplier_cmpd_name>
GSK-25

> <ctcr_id>
12418

> <supplier_cmpd_id>
T4488

> <smiles>
Clc1nccc(c1)C=2NC(C)=C(C(N=2)c3ccc(Cl)cc3F)C(=O)Nc4cc5cnnc5cc4F

> <pd_targets>
{RPS6KA1,CYP3A4,CYP2D6,RPS6KB1,CYP2C9,ROCK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","AGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P
450 family 2C","AGC protein kinase RSK family","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C9","AGC protein kinase DMPK family","AGC protein kinase RSK subfamily","AGC protein kinase
 p70 subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CYP2 family: drug metabolising subset","RSK family","DMPK family","RSK subfamily","p70 subfami
ly","Rho kinase"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Developmental Biology","Innate Immune System","Metabolism of lipids","Biological oxidations","MTOR signalling","Nervous system development","Toll-lik
e Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","mTORC1-mediated signalling","Axon guidance","Toll Like Receptor 5 (TLR5) Ca
scade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,"
Sema4D in semaphorin signaling","MAP kinase activation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Sema4D induced cell migration and growth-cone collapse","MAPK targets/ Nuclear events me
diated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SK2,GSK-25,GSK25,874119-56-9,874119569,"Dihydropyrimidine, 25",C24H16Cl2F2N6O,CHEMBL521347,"GSK25;GSK 25",SCHEMBL4932798,BDBM25496,SYN1124,BCP21619,MFCD18782716,AKOS027420929,NCGC00345842-01,NCGC0034
584201,NCGC00345842-02,NCGC0034584202,AS-16264,AS16264,HY-14362,HY14362,CS-0003310,CS0003310,T4488}

> <pdid>
PD098473

> <targets>
{RSK1,"mTOR (p70S6K)"}

> <classes>
{"PI3K/Akt/mTOR signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{11548023}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -0.6810   -9.3430    0.0000 C   0  0
   -0.2222   -7.9149    0.0000 N   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18644

> <plate>
PLATE 007

> <well>
J8

> <supplier_cmpd_name>
Necrostatin-1

> <ctcr_id>
2539

> <supplier_cmpd_id>
T1847

> <smiles>
CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S

> <pd_targets>
{SMN1,TP53,GLA,FFP,CYP3A4,MAPT,RIPK1,THRB,RORC,IDO1,HSD17B10}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,Hydrolase,Transferase,"Cytochrome P450",Kinase,"Nuclear receptor",Oxidoreductase,"Methyl-lysine/arginine binding 
protein","Cytochrome P450 family 3","Protein Kinase","Nuclear hormone receptor subfamily 1","Tudor domain","Cytochrome P450 family 3A","TKL protein kinase group","Nuclear hormone receptor subfamily 1 
group A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","TKL protein kinase RIPK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfami
ly 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","Nuclear hormone receptors","1.13.11.- Dioxygenases","CYP3 family","Receptor kinases","1A. Thyroid hormone receptors","1F. Retinoic acid-rela
ted orphans","TKL: Tyrosine kinase-like","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Metabolism of RNA","Cell Cycle",Metabolism,"Neuronal System","Immune System","Metabolism of proteins","Gene expression (Transcription)","Metabolism of non-coding RNA","Cell Cycle Checkpoints","Metab
olism of lipids","Transmission across Chemical Synapses","Innate Immune System","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives",
"snRNP Assembly","G1/S DNA Damage Checkpoints","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","
Toll-like Receptor Cascades",SUMOylation,"Generic Transcription Pathway","Tryptophan catabolism","Branched-chain amino acid catabolism","p53-Dependent G1/S DNA damage checkpoint","Glycosphingolipid me
tabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMOylate target proteins","Transcriptional r
egulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Post NMDA receptor activation events","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","
RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Autodeg
radation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{RIPK1}

> <broad_moa>
{"RIPK inhibitor"}

> <synonyms>
{Necrostatin-1,Necrostatin1,4311-88-0,4311880,MTH-DL-Tryptophan,MTHDLTryptophan,Nec-1,Nec1,"Necrostatin 1",5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone,5(1Hindol3ylmethyl)3methyl2thioxo
4Imidazolidinone,5-((1H-indol-3-yl)methyl)-3-methyl-2-thioxoimidazolidin-4-one,5((1Hindol3yl)methyl)3methyl2thioxoimidazolidin4one,MTH-trp,MTHtrp,methyl-thiohydantoin-tryptophan,methylthiohydantointry
ptophan,"Necrostatin-1 inactive","Necrostatin1 inactive",T1847,N9037,"EMD 480065",S8037,necrostatin-1,480065}

> <pdid>
PD003691

> <targets>
{Necrostatin-1,TNF-alpha,Autophagy,Ferroptosis,"Indoleamine 2,3-Dioxygenase (IDO)","RIP kinase"}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2828334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4975    3.7477    0.0000 C   0  0
   -6.5001    5.2477    0.0000 C   0  0
   -7.7954    2.9958    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18645

> <plate>
PLATE 007

> <well>
J9

> <supplier_cmpd_name>
Palomid 529

> <ctcr_id>
6126

> <supplier_cmpd_id>
T2706

> <smiles>
COc1ccc(COc2cc3OC(=O)c4cc(ccc4c3cc2OC)C(C)O)cc1

> <pd_targets>
{MTOR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"AKT inhibitor","mTOR inhibitor"}

> <synonyms>
{"Palomid 529",914913-88-5,914913885,P529,Palomid-529,Palomid529,"Palomid 529 (P529)","SG 00529",SG-00529,SG00529,P-529,UNII-XV9409EWG4,UNIIXV9409EWG4,RES-529,RES529,XV9409EWG4,"Palomid 529,P529",cc-5
13,cc513,MLS006011187,"Palomid 529 - P529","Palomid 529  P529",SCHEMBL290034,C22H26Cl2N2O8,CHEMBL2141712,EX-,EX,T2706,S2238}

> <pdid>
PD012744

> <targets>
{mTOR,Apoptosis}

> <classes>
{PI3K/Akt/mTOR,Apoptosis}

> <pubchem_cids>
{11998575}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 20  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 34 35  1  0
 19 36  1  0
 13 37  1  0
 12 38  1  0
 11 39  1  0
  5 40  1  0
  4 41  1  0
  3 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18646

> <plate>
PLATE 007

> <well>
J10

> <supplier_cmpd_name>
Linarin

> <ctcr_id>
12419

> <supplier_cmpd_id>
T6S0653

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Buddleoside;Linarine,GNF-Pf-2160,GNFPf2160,"Diosmin Impurity E (Linarin)",CHEMBL601333,SCHEMBL7169195,AKOS000507432,AKOS021983167,MCULE-5377224613,MCULE5377224613,LS-15240,LS15240,DB-050312,DB050312,
FT-0686654,FT0686654,ST50231484,T6S0653,Linarin}

> <pdid>
PD087864

> <targets>
{"TNF-¦Á inhibitor"}

> <classes>
{"PI3K/Akt/mTOR signaling",Apoptosis}

> <pubchem_cids>
{5480901}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -3.8959    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5933    6.0009    0.0000 O   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0  2  0  0  0
   -6.5019   -5.2484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 O   0  0
   -7.7950   -1.4963    0.0000 C   0  0  2  0  0  0
   -9.0928   -0.7443    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 26  1  0
 15 34  2  0
 34 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18647

> <plate>
PLATE 007

> <well>
J11

> <supplier_cmpd_name>
KU0063794

> <ctcr_id>
7122

> <supplier_cmpd_id>
T2475

> <smiles>
COc1ccc(cc1CO)c2ccc3c(nc(nc3N4CCOCC4)N5C[C@H](C)O[C@H](C)C5)n2

> <pd_targets>
{KCNH2,MTOR,PIK3CD,PIK3CA,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,Transferase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","Atypical protein kinase group","Atypical protein kinase PI
KK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Potassium channels",Atypical,"Lipid modifying kinases","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Gene expression (Transcription)","Immune System",Disease,"Cardiac conduction","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Diseases of signal transdu
ction by growth factor receptors and second messengers","Phase 3 - rapid repolarisation","Generic Transcription Pathway","Signaling by Interleukins","Signaling by FGFR in disease","Transcriptional Reg
ulation by TP53",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","Regulation of TP53 Activity","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation
","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{U006379,Ku-0063794,Ku0063794,938440-64-3,938440643,KU0063794,"KU 0063794",KU-63794,KU63794,UNII-81HJG228AB,UNII81HJG228AB,"Ku 63794",81HJG228AB,CHEMBL1078983,CHEBI:85572,C25H31N5O4,Ku63794,PubChem224
75,cc-34,cc34,MLS006011007,SCHEMBL290211,GTPL9360,AMY2729,AOB3533,DTXSID50239782,EX-A045,EXA045,SYN1050,ACT0,S1226,KU-0063794}

> <pdid>
PD003367

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{16736978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 52  0  0  1  0            999 V2000
   -2.8371   -6.0314    0.0000 C   0  0
   -1.5699   -6.8341    0.0000 O   0  0
   -0.2400   -6.1400    0.0000 C   0  0
    1.2000   -6.9600    0.0000 C   0  0
    2.5800   -6.1000    0.0000 C   0  0
    2.5700   -4.6300    0.0000 C   0  0
    3.9000   -3.6700    0.0000 C   0  0
    4.4100   -2.2700    0.0000 C   0  0  1  0  0  0
    5.9300   -2.2000    0.0000 N   0  0
    6.7647   -3.4463    0.0000 C   0  0
    6.5600   -0.8500    0.0000 C   0  0
    5.7700    0.4000    0.0000 C   0  0
    4.2000    0.2800    0.0000 C   0  0
    3.3400    1.6600    0.0000 C   0  0
    1.9100    1.5700    0.0000 C   0  0
    0.7150    2.4793    0.0000 O   0  0
   -0.2075    2.0934    0.0000 C   0  0
    1.2400    0.2800    0.0000 C   0  0
   -1.5500    0.7500    0.0000 O   0  0
   -1.5300    2.9000    0.0000 C   0  0
   -0.3100    3.6400    0.0000 C   0  0
    1.0800    3.2100    0.0000 O   0  0
    1.8700    4.3600    0.0000 C   0  0
    1.0800    5.4800    0.0000 O   0  0
   -0.3100    5.0700    0.0000 C   0  0
   -1.5300    5.7800    0.0000 C   0  0
   -2.7700    5.0700    0.0000 C   0  0
   -4.0300    5.7800    0.0000 C   0  0
   -5.2500    5.0700    0.0000 C   0  0
   -5.2500    3.6400    0.0000 N   0  0
   -6.5571    2.9041    0.0000 C   0  0
   -4.0300    2.9000    0.0000 C   0  0  1  0  0  0
   -4.7500    1.3100    0.0000 C   0  0
   -3.9100   -0.2400    0.0000 C   0  0
   -4.4500   -1.6300    0.0000 C   0  0
   -3.5500   -2.8100    0.0000 C   0  0
   -2.0000   -2.5800    0.0000 C   0  0
   -1.5000   -3.9600    0.0000 O   0  0
   -0.2200   -4.7200    0.0000 C   0  0
    1.0100   -3.9100    0.0000 C   0  0
   -1.4500   -1.2200    0.0000 C   0  0
   -2.4500    0.0000    0.0000 C   0  0
   -2.7700    3.6400    0.0000 C   0  0
    2.0200   -1.0100    0.0000 C   0  0
    3.6200   -0.9400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40  6  1  0
 37 41  1  0
 41 42  2  0
 42 34  1  0
 32 43  1  0
 43 20  1  0
 43 27  2  0
 18 44  1  0
 44 45  2  0
 45  8  1  0
 45 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18648

> <plate>
PLATE 007

> <well>
J12

> <supplier_cmpd_name>
Cepharanthine

> <ctcr_id>
5862

> <supplier_cmpd_id>
T0131

> <smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34

> <pd_targets>
{MAPT,TPR,KDM4E,RORC,KMT2A,MEN1,MAPK1,CYP3A4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Transcription factor",Protease,Oxidoreductase,Eraser,"Nuclear receptor",Reader,Kinase,"Cytochrome P450","Cysteine protease","Lysine demethylas
e","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F"
,"CMGC protein kinase group","Cytochrome P450 family 3A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4",
"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Immune System",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",
"Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Activation 
of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","RUNX3 
Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of
 maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{CEPHARANTHINE,481-49-2,481492,Cepharanthin,(+)-Cepharanthine,(+)Cepharanthine,O-Methylcepharanoline,OMethylcepharanoline,Cepharantin,"Cepharanthine (JAN)",UNII-7592YJ0J6T,UNII7592YJ0J6T,"6',12'-Dimet
hoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan","6',12'Dimethoxy2,2'dimethyl6,7(methylenebis(oxy))oxyacanthan",CHEBI:3546,7592YJ0J6T,NSC623442,"ecaene (non-pr","ecaene (nonpr",T0131,1505322,Cep
haranthine}

> <pdid>
PD000940

> <targets>
{Apoptosis,Autophagy,HIV}

> <classes>
{hepatoprotectant,antineoplastic,radiopropective,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{10206}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    7.7931   -3.0140    0.0000 S   0  0
    6.4915   -3.7597    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    7.7840   -6.0157    0.0000 C   0  0
    7.7795   -7.5165    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    7.7644  -10.5165    0.0000 C   0  0
    7.4455  -11.9814    0.0000 O   0  0
    5.9530  -12.1307    0.0000 C   0  0
    5.3498  -10.7573    0.0000 O   0  0
    6.4691   -9.7600    0.0000 C   0  0
    6.4767   -8.2600    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13  5  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 24  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18649

> <plate>
PLATE 007

> <well>
J13

> <supplier_cmpd_name>
Amuvatinib

> <ctcr_id>
532

> <supplier_cmpd_id>
T2516

> <smiles>
S=C(NCc1ccc2OCOc2c1)N3CCN(CC3)c4ncnc5c4oc6ccccc56

> <pd_targets>
{KIT,FLT3,PDGFRA,MET,RET,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth
 factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Nervous system devel
opment","Intracellular signaling by second messengers","Signaling by KIT in disease","Signaling by Insulin receptor","Signaling by PDGFR in disease","Axon guidance","PIP3 activates AKT signaling","Dru
g resistance of KIT mutants","Insulin receptor signalling cascade","Drug resistance of PDGFR mutants","Semaphorin interactions","Negative regulation of the PI3K/AKT network","Dasatinib-resistant KIT m
utants","IRS-mediated signalling","Imatinib-resistant PDGFR mutants","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","PI3K Cascade","Sema4D mediated inhibition of cel
l attachment and migration"}

> <broad_targets>
{KIT,MET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAD51 inhibitor","RET tyrosine kinase inhibitor"}

> <synonyms>
{"MUVATINIB (MP470",Amuvatinib,850879-09-3,850879093,MP-470,MP470,"Amuvatinib (MP-470)","Amuvatinib (MP470)","MP 470",HPK56,"HPK 56",UNII-SO9S6QZB4R,UNIISO9S6QZB4R,"Amuvatinib (MP-470, HPK 56)","Amuva
tinib (MP470, HPK 56)",SO9S6QZB4R,HPK-56,"Amuvatinib (USAN:INN)",Amuvatinib(MP470),PubChem22479,"Amuvatinib (USAN/INN)",SCHEMBL9,T2516,S1244}

> <pdid>
PD011043

> <targets>
{"c-Kit | VEGFR-PDGFR",c-Met,Flt,c-Kit,FLT3,c-RET,PDGFR,Apoptosis,c-Met/HGFR,RAD51,RET}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11282283}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    4.6946   -5.8864    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18650

> <plate>
PLATE 007

> <well>
J14

> <supplier_cmpd_name>
Thalidomide

> <ctcr_id>
857

> <supplier_cmpd_id>
T0213

> <smiles>
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1

> <pd_targets>
{CRBN,PTGS1,PTGS2,ALDH1A1,CUL4A,DDB1,RBX1,TNF,NFKB1,FGFR2,ORM1,ORM2,TSHR,TDP1,CYP1A2,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Secreted protein","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Protein Kinase"
,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","TK protein kinase group","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein kinase FGFR family","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"E3 ubiquitin ligase components","Eicosanoid turnover","Catalytic receptors","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Receptor kinases","Glycoprotein hormone 
receptors","CYP1 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","DNA Repair","Infectious disease","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Diseases of signal transduction by growth fa
ctor receptors and second messengers","DNA Double-Strand Break Repair","SARS-CoV Infections","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionaliz
ation of compounds","Signaling by Interleukins","Signaling by FGFR in disease","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Potential therapeutics for SARS","Arachidonic acid metabolism"
,"Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Interleukin-10 signaling","Interleukin-1 family signaling","Signaling by FGFR2 in disease","Leishmania parasite growth and survival","Cytochrom
e P450 - arranged by substrate type","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","FGFR2 mutant receptor activation","Anti-inflammat
ory response favouring Leishmania parasite infection",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activated point mutants of FGFR2","ADORA2B mediated anti-inflammatory cytokines producti
on","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{thalidomide,50-35-1,50351,Thalomid,"2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","2(2,6dioxopiperidin3yl)isoindoline1,3dione",Sedoval,(+/-)-THALIDOMIDE,(+/)THALIDOMIDE,Corronarobetin,Psycholiqui
d,Psychotablets,Theophilcholine,Algosediv,Asmadion,Bonbrain,Calmorex,Contergan,Distaval,Ectiluran,Enterosediv,T0213,66847,S1193,SAM002564245,1503607,Prestw-192,"NSC 66847",Thalidomide,CPD000058524,THA
LIDOMIDE}

> <pdid>
PD000977

> <targets>
{Apoptosis,Autophagy,Ligand for E3 Ligase}

> <classes>
{hypnotic,immunomodulatory agent,Apoptosis,Autophagy,PROTAC}

> <pubchem_cids>
{5426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
   -0.0156   -7.4989    0.0000 C   0  0
    1.2822   -8.2511    0.0000 O   0  0
   -1.3164   -8.2475    0.0000 N   0  0
   -1.3194   -9.7483    0.0000 C   0  0
   -2.6184  -10.4984    0.0000 C   0  0
   -2.6184  -11.9984    0.0000 C   0  0
   -1.3194  -12.7484    0.0000 C   0  0
   -0.0203  -11.9984    0.0000 C   0  0
   -0.0203  -10.4984    0.0000 C   0  0
    1.2794  -12.7488    0.0000 C   0  0
    1.2804  -14.2488    0.0000 F   0  0
    2.5782  -11.9984    0.0000 F   0  0
    2.5788  -13.4982    0.0000 F   0  0
   -3.9175   -9.7485    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3600    2.3926    0.0000 C   0  0
   -6.9656    3.7649    0.0000 C   0  0
   -5.8476    4.7650    0.0000 C   0  0
   -4.5510    4.0107    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  1  0
 30 37  1  0
 37 38  2  0
 37 39  1  0
 39 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18651

> <plate>
PLATE 007

> <well>
J15

> <supplier_cmpd_name>
GNF-5837

> <ctcr_id>
12420

> <supplier_cmpd_id>
T6097

> <smiles>
Cc1c(cc(cc1)NC(=O)Nc1c(ccc(c1)C(F)(F)F)F)Nc1cc2c(cc1)/C(=C/c1ccc[nH]1)/C(=O)N2

> <pd_targets>
{NTRK3,NTRK1,FGFR4,NTRK2,EPHB2,LYN,BMX,KIT,INSR,CSF1R,FLT1,FGR,ZAP70,SRC,RET,PDGFRB,FGFR3,ALK,TIE1,FLT3,MET,MAPK9,IGF1R,MST1R,EPHA3,ROS1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine pr
otein kinase Eph family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tec family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase InsR family","Tyrosine protein kinase
 VEGFR family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Ret family","TKL protein kinase STKR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Met family","CMG
C protein kinase MAPK family","Tyrosine protein kinase Sev family","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor fa
mily","Type XIII RTKs: Ephrin receptor family","Src family","Tec family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family","Type IV RTKs: VEGF (vascular en
dothelial growth factor) receptor family","Syk family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type
 X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,Metabolism,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious di
sease","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Adapt
ive Immune System","Innate Immune System","Signaling by NTRKs","Signaling by FGFR","Axon guidance","Leishmania infection","Phospholipid metabolism","Signaling by KIT in disease","PIP3 activates AKT si
gnaling","Generic Transcription Pathway","Signaling by VEGF","TCR signaling","Signaling by FGFR in disease","Signaling by Insulin receptor","Toll-like Receptor Cascades","Signaling by Type 1 Insulin-l
ike Growth Factor 1 Receptor (IGF1R)","Signaling by MST1","Signaling by NTRK3 (TRKC)","Signaling by NTRK1 (TRKA)","Signaling by FGFR4","EPH-Ephrin signaling","Leishmania parasite growth and survival",
"PI Metabolism","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","Generation of second messenger
 molecules","RET signaling","Signaling by FGFR3 in disease","Insulin receptor signalling cascade","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","IGF1R signaling cascade","Activated N
TRK3 signals through PI3K","Signalling to ERKs","Downstream signaling of activated FGFR4","Activation of TRKA receptors","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishma
nia parasite infection","Synthesis of PIPs at the plasma membrane","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGF binds to VEGFR leading to receptor dimerizat
ion","Signaling by FGFR3 point mutants in cancer","IRS-mediated signalling","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","IRS-related events triggered by IGF1R","EPHA-
mediated growth cone collapse","Prolonged ERK activation events","FRS-mediated FGFR4 signaling","NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","FGFR3 mutant rec
eptor activation","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","ARMS-mediated activation","p38MAPK events","Signaling by activated point mutants
 of FGFR3","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{NTRK1,NTRK2,NTRK3}

> <broad_moa>
{"growth factor receptor inhibitor"}

> <synonyms>
{NF583,GNF-5837,GNF5837,1033769-28-6,1033769286,"GNF 5837",CHEMBL2037226,C28H21F4N5O2,GTPL8071,SCHEMBL3610213,AOB4949,EX-A271,EXA271,SYN1183,HMS3886B17,2435AH,BDBM50384727,MFCD24386809,s7519,ZINC84706
784,AKOS024458224,CCG-269941,CCG269941,CS-1728,CS1728,NCGC00346936-09,NCGC0034693609,AC-32993,AC32993,AS-16319,AS16319,T6097}

> <pdid>
PD012859

> <targets>
{"Trk receptor",Kit,PDGFR¦Â,TrkA,TrkB,TrkC}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{59397065}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   10.8109    9.7088    0.0000 O   0  0
   10.3626    8.2773    0.0000 S   0  0
   11.3785    7.1737    0.0000 O   0  0
   11.8264    8.6051    0.0000 O   0  0
    8.8982    7.9487    0.0000 C   0  0
    8.4497    6.5165    0.0000 C   0  0
    6.9853    6.1879    0.0000 N   0  0
    6.5368    4.7556    0.0000 C   0  0
    7.5527    3.6520    0.0000 O   0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    3.1594    2.6661    0.0000 C   0  0  1  0  0  0
    2.1436    3.7697    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4428    2.2431    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 14  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 30 29  1  6
 30 23  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 34 32  1  6
 34 17  1  0
 34 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18652

> <plate>
PLATE 007

> <well>
J16

> <supplier_cmpd_name>
Taurochenodeoxycholic Acid

> <ctcr_id>
12421

> <supplier_cmpd_id>
T2A2481

> <smiles>
O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]4CC[C@@H]1[C@]4(C)CC[C@@H]2[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@H]12

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"AUROCHENODEOXYCHOLIC ACI",CCG-269686,CCG269686,"TAUROCHENODEOXYCHOLIC ACID",Taurochenodeoxycholate,516-35-8,516358,"Taurochenodesoxycholic acid",Chenyltaurine,Chenodeoxycholyltaurine,"Taurine chenod
eoxycholate",TCDCA,Chenodeoxycholoyltaurine,12-Deoxycholyltaurine,12Deoxycholyltaurine,CHEMB}

> <pdid>
PD016227

> <targets>
{Caspase,TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{387316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.5617   -2.0571    0.0000 C   0  0
   -8.5617   -0.5571    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    3.8787    3.7539    0.0000 C   0  0
    2.5835    2.9972    0.0000 O   0  0
    3.8704    5.2547    0.0000 C   0  0
    2.5670    5.9988    0.0000 C   0  0
    2.5565    7.4988    0.0000 C   0  0
    1.2523    8.2398    0.0000 C   0  0
   -0.0415    7.4808    0.0000 C   0  0
   -0.0311    5.9809    0.0000 C   0  0
    1.2731    5.2399    0.0000 C   0  0
   -1.3257    5.2215    0.0000 C   0  0
   -2.6303    5.9616    0.0000 F   0  0
   -1.3148    3.7215    0.0000 F   0  0
   -2.6191    4.4619    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 22 23  3  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18653

> <plate>
PLATE 007

> <well>
J17

> <supplier_cmpd_name>
TAK632

> <ctcr_id>
4647

> <supplier_cmpd_id>
T1886

> <smiles>
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F

> <pd_targets>
{TEK,PDGFB,AURKB,MAPK14,CCNB1,CDK1,PDGFRB,RIPK1,BRAF,RAF1,CHEK1,IKBKB,FGFR3,RIPK3,PDGFA,CCNA2,CDK2,KDR,GSK3B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","CAMK protein kinase group","STE protei
n kinase group","Tyrosine protein kinase Tie family","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","Tyrosine protein kinase PDGFR family","TKL pr
otein kinase RIPK family","TKL protein kinase RAF family","CAMK protein kinase CAMK1 family","Other protein kinase IKK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR fami
ly","CMGC protein kinase GSK family","STE protein kinase STE7 family","CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) fami
ly","Glycogen synthase kinase (GSK) family","STE7 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Receptor interacting protein kinase (RIPK) family","RAF famil
y","CHK1 subfamily","IKK family","GSK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth facto
r) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","DNA Repair",Disease,"MAPK family signaling cascades","Intracellular signaling by second messengers",Mitotic,"Innate Immune System","Signaling by Re
ceptor Tyrosine Kinases","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","MAPK1/MAPK3 signaling","PIP3 activate
s AKT signaling","M Phase","Toll-like Receptor Cascades","Signaling by NTRKs","Homology Directed Repair","Signaling by FGFR in disease","Signaling by VEGF","SARS-CoV Infections","RAF/MAP kinase cascad
e","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","SARS-CoV-1 Infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic 
Anaphase","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Signalling to ERKs","Negative regulation of MAPK pathway","HDR through Homologous Recombination (HRR)","Signali
ng by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","SARS-CoV-1 Genome Replication and Transcription","Separation of Sister Chromatids","MAP kinase activation","TRIF(TICAM1)-medi
ated TLR4 signaling","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","Homologous DNA Pairing and Strand Exchange","FGFR3 mutant receptor activation","Replication of th
e SARS-CoV-1 genome","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{TAK-632,TAK632,1228591-30-7,1228591307,C27H18F4N4O3S,4ksp,1SU,SCHEMBL823682,CHEMBL3125890,BDBM99471,GTPL10387,EX-A242,EXA242,SYN1203,"TAK 632",CHEBI:167673,HMS3653M08,HMS3673M07,AOB87729,BCP08426,"TA
K 632; TAK 632",2742AH,MFCD26960965,NSC778809,s7291,ZINC68208189,AKO,T1886,S7291}

> <pdid>
PD010363

> <targets>
{Raf,Aurora Kinase}

> <classes>
{MAPK,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{46209401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -0.8698    3.4996    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -7.7968   -3.0063    0.0000 C   0  0
   -9.0936   -3.7604    0.0000 C   0  0
   -9.0888   -5.2604    0.0000 O   0  0
  -10.3950   -3.0145    0.0000 C   0  0
  -10.3997   -1.5145    0.0000 C   0  0
  -11.7012   -0.7686    0.0000 O   0  0
   -9.1031   -0.7604    0.0000 C   0  0
   -7.8017   -1.5062    0.0000 C   0  0
   -6.5050   -0.7521    0.0000 O   0  0
   -6.5098    0.7479    0.0000 C   0  0
   -7.8112    1.4937    0.0000 C   0  0
   -9.1079    0.7396    0.0000 C   0  0
  -10.4093    1.4855    0.0000 O   0  0
   -5.2125    1.5024    0.0000 C   0  0
   -3.9098    0.7586    0.0000 C   0  0
   -2.6144    1.5148    0.0000 C   0  0
   -2.6215    3.0148    0.0000 C   0  0
   -1.3269    3.7741    0.0000 O   0  0
   -1.3362    5.2740    0.0000 C   0  0
   -3.9241    3.7586    0.0000 C   0  0
   -5.2196    3.0024    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 O   0  0
   -7.7860   -7.5097    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 14  8  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 24  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 31  1  0
 17 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 43 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18654

> <plate>
PLATE 007

> <well>
J18

> <supplier_cmpd_name>
Sciadopitysin

> <ctcr_id>
12422

> <supplier_cmpd_id>
T5S2129

> <smiles>
Oc1cc(OC)cc2OC(=CC(=O)c12)c6cc(c5c(O)cc(O)c3c5OC(=CC3=O)c4ccc(OC)cc4)c(OC)cc6

> <pd_targets>
{REP,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sciadopitysin,521-34-6,521346,"Amentoflavone-7,4',4'''-trimethyl ether","Amentoflavone7,4',4'''trimethyl ether",NSC45108,UNII-WL44VY201L,UNIIWL44VY201L,CHEBI:9050,WL44VY201L,"7,4',4'''-Trimethylament
oflavone","7,4',4'''Trimethylamentoflavone","EINECS 208-311-5","EINECS 2083115","NSC 45108",C10182,"jm5b01461, Compound 88",SCHEMBL1158050,DTXSID30200096,B,T5S2129}

> <pdid>
PD098691

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5281696}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 69  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8978   -0.7496    0.0000 C   0  0  1  0  0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -5.2005   -2.9975    0.0000 C   0  0
   -6.5007   -3.7455    0.0000 C   0  0
   -7.7985   -2.9934    0.0000 C   0  0
   -7.7962   -1.4934    0.0000 C   0  0
   -9.0963   -0.7436    0.0000 O   0  0
  -10.3962   -1.4938    0.0000 C   0  0  1  0  0  0
  -10.3934   -2.9939    0.0000 O   0  0
  -11.6911   -3.7463    0.0000 C   0  0  2  0  0  0
  -11.6852   -5.2471    0.0000 C   0  0
  -10.3837   -5.9929    0.0000 O   0  0
  -12.9915   -2.9987    0.0000 C   0  0  1  0  0  0
  -14.2891   -3.7512    0.0000 O   0  0
  -12.9943   -1.4987    0.0000 C   0  0  2  0  0  0
  -14.2947   -0.7512    0.0000 O   0  0
  -11.6967   -0.7463    0.0000 C   0  0  1  0  0  0
  -11.6995    0.7537    0.0000 O   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.7914    1.5066    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -5.1910    3.0025    0.0000 C   0  0
   -6.4888    3.7545    0.0000 O   0  0
   -3.8907    3.7504    0.0000 C   0  0
   -2.5929    2.9983    0.0000 C   0  0
   -2.5953    1.4984    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
   -1.2904    3.7440    0.0000 C   0  0
   -1.2854    5.2440    0.0000 O   0  0
    0.0064    2.9901    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 20  1  0
 29 30  1  1
 18 31  2  0
 31 14  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 13  1  0
 40 34  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 44  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
 53 11  2  0
 46 54  1  0
 54 55  1  0
 54 56  2  0
  5 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  6
 59 61  1  0
 61  3  1  0
 61 62  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18655

> <plate>
PLATE 007

> <well>
J19

> <supplier_cmpd_name>
Sennoside B

> <ctcr_id>
878

> <supplier_cmpd_id>
T2734

> <smiles>
OC[C@H]1O[C@H](Oc2cccc3[C@H]([C@H]4c5cccc(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{AQP3,POL,REP,SERPINE1,USP2,HKDC1,L3MBTL1,TDP1,KDM4A}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Secreted protein",Transferase,"Epigenetic regulator",Protease,Reader,Eraser,"Cysteine protease","Methyl-lysine/arginine binding protein","Lysine demethylase","Cysteine protease CA c
lan","MBT domain","Jumonji domain-containing","Cysteine protease C19 family"}

> <pathway_chembl>
{"Ion channels","Other ion channels",Aquaporins,"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","Chromatin mo
difying enzymes","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Transport of small molecules","Aquaporin-mediated transport","Passive transport by Aquaporins",Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-
CoV Infections","Generic Transcription Pathway","SARS-CoV-2 Infection","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SARS-CoV-2 Genome Replication and Transcription","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Replication of the SARS-CoV-2 genome","DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)","DNA Double Strand Break Response","Trans
criptional Regulation by TP53","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Regulation of TP53 Activity","Regulation of TP53 Expression 
and Degradation","Regulation of TP53 Activity through Methylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001896,Spectrum001896,Spectrum-001896,"Spectrum 001896",SpecPlus_000129,SpecPlus000129,SpecPlus-000129,"SpecPlus 000129",KBioSS_002426,KBioSS002426,KBioSS-002426,"KBioSS 002426",DivK1c_00622
5,DivK1c006225,DivK1c-006225,"DivK1c 006225",SCHEMBL15216902,KBio1_001169,KBio1001169,KBio1-001169,"KBio1 001169",KBio2_002420,KBio2002420,KBio2-002420,"KBio2 002420",KBio2_004988,KBio2004988,KBio2-00
4988,"KBio2 004988",KBio2_007556,KBio2007556,KBio2-007556,"KBio2 007556",CCG-214771,CCG214771,1504080,"SENNOSIDE B"}

> <pdid>
PD000748

> <targets>
{PDGFR}

> <classes>
{cathartic}

> <pubchem_cids>
{6708563}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    7.3442    3.9074    0.0000 C   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    8.0897    5.2090    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
  3 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18656

> <plate>
PLATE 007

> <well>
J20

> <supplier_cmpd_name>
Hispidol

> <ctcr_id>
11984

> <supplier_cmpd_id>
T4319

> <smiles>
c1cc(ccc1/C=C\1/C(=O)c2c(O1)cc(cc2)O)O

> <pd_targets>
{MAOA,MAOB,ADORA1,TYR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Adenosine receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","GPCR ligand binding","Melanin bios
ynthesis","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Nucleotide-like (purinergic) receptors","Adenosin
e P1 receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Hispidol,5786-54-9,5786549,UNII-CS1235I0WT,UNIICS1235I0WT,"(Z)-4',6-Dihydroxyaurone","(Z)4',6Dihydroxyaurone",CHEBI:5731,CHEMBL426110,CS1235I0WT,NSC356828,(2Z)-6-hydroxy-2-((4-hydroxyphenyl)methylide
ne)-1-benzofuran-3-one,(2Z)6hydroxy2((4hydroxyphenyl)methylidene)1benzofuran3one,"3(2H)-Benzofuranone, 6-hydroxy-2-((4-hydroxyphenyl)methylene)-, (2Z)-","3(2H)Benzofuranone, 6hydroxy2((4hydroxyphenyl)
methylene), (2Z)",T4319}

> <pdid>
PD087518

> <targets>
{TNF-¦Á,TNF Receptor}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5281254}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
   12.5445   -3.4946    0.0000 Cl  0  5
    4.2066   -8.4888    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    2.5902   -6.0059    0.0000 C   0  0
    2.4517   -7.4867    0.0000 S   0  0
    0.9844   -7.7980    0.0000 C   0  0
    0.2349   -6.4987    0.0000 C   0  0
    1.2390   -5.3844    0.0000 C   0  0
    0.9364   -3.9152    0.0000 C   0  0
   10.0445   -3.4946    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  6
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 25 26  1  0
M  CHG  2   1  -1  27   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18719

> <plate>
PLATE 007

> <well>
N3

> <supplier_cmpd_name>
Tiagabine

> <ctcr_id>
345

> <supplier_cmpd_id>
T2407

> <smiles>
[Cl-].Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C.[H+]

> <pd_targets>
{SLC6A1,SLC6A12}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Reuptake of GABA"}

> <broad_targets>
{SLC6A1}

> <broad_moa>
{"GABA uptake inhibitor"}

> <synonyms>
{"Tiagabine hydrochloride",145821-59-6,145821596,"145821 59 6","TIAGABINE HCl",Gabitril,"Abbott 70569.HCl",NNC-05-0328,NNC050328,"NNC 05 0328","Tiagabine (hydrochloride)",UNII-DQH6T6D8OY,UNIIDQH6T6D8O
Y,"UNII DQH6T6D8OY",Abbott-70569.1,Abbott70569.1,"Abbott 70569.1",NO-05-0328,NO050328,"NO 05 0328",DQH6T6D8OY,ABT-569,ABT569,"ABT 569",ABBOTT-70569.HCL,ABBOTT70569.HCL,"ABBOTT 70569.HCL",CHEBI:85388,M
FCD07369025,"Gabitril (TN)",T2407,SAM001246625,Tiagabine,CPD000469176}

> <pdid>
PD009653

> <targets>
{GABA Receptor}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{91274,74765398}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -1.7616   -9.1692    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 N   0  0
    0.7077   -8.3622    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.2559   -4.6520    0.0000 C   0  0
    5.8646   -6.1001    0.0000 N   0  0
    4.3672   -6.1750    0.0000 C   0  0
    3.4207   -7.3387    0.0000 C   0  0
    1.9397   -7.1008    0.0000 C   0  0
    1.4052   -5.6993    0.0000 C   0  0
    2.3517   -4.5356    0.0000 C   0  0
    3.8327   -4.7735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18657

> <plate>
PLATE 007

> <well>
J21

> <supplier_cmpd_name>
Bisindolylmaleimide I

> <ctcr_id>
200

> <supplier_cmpd_id>
T6513

> <smiles>
CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45

> <pd_targets>
{PRKCE,RECQL,SMN1,MAPT,FFP,FTL,PHKA1,PRKCA,PIM1,SIRT2,PRKCZ,CYP3A4,PRKACA,PRKCB,PRKCH,SIRT1,MAPK1,TSHR,CYP2C9,GSK3B,PRKCQ,PRKCG,CCND1,CDK4,CCNB1,CCNB2,CCNB3,CDK1,KMT2A,MEN1,CYP1A2,PFMRK,PRKCD,CCNE1,CC
NE2,CDK2,LEF,TP53,PRKCI,KCNH2,LMTK3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor","Transcription factor","Ion channel",Kinase,Reader,Transferase,Eraser,"Cytochrome P450","Family A G 
protein-coupled receptor",Protease,"Voltage-gated ion channel","Protein Kinase","Methyl-lysine/arginine binding protein","Histone deacetylase","Cytochrome P450 family 3","Peptide receptor (family A GP
CR)","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Metallo protease","Potassium channels","AGC protein kinase group","Tudor domain","CAMK protein kinase group","HDAC class III","C
ytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Metallo protease MAE clan","Voltage-gated potassium channel","AGC
 protein kinase PKC family","CAMK protein kinase PIM family","Cytochrome P450 3A4","AGC protein kinase PKA family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CMGC protein kinase GSK fami
ly","CMGC protein kinase CDK family","Cytochrome P450 1A1","Metallo protease M34 family","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC iota su
bfamily","CMGC protein kinase ERK1","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Catalytic receptors","AGC: Containi
ng PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","3.5.1.- Histone deacetylases (HDACs)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormo
ne receptors","CYP2 family: drug metabolising subset","CYP1 family","Potassium channels","Receptor kinases","Protein kinase C (PKC) family","PIM family","Protein kinase A (PKA) family","Mitogen-activa
ted protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Voltage-gated potassium channels","TK: Tyrosine kinase","Eta subfamily","Delta subfamily","Iota subfamily","Alpha subfamily"
,"ERK subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","Type XVIII RTKs: LMR family"}

> <pathway_reactome>
{"Immune System","Metabolism of RNA","Neuronal System","Vesicle-mediated transport","Signal Transduction",Disease,"Cell Cycle",Metabolism,"Gene expression (Transcription)","Muscle contraction","Innate
 Immune System","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second
 messengers",Mitotic,"Signaling by Nuclear Receptors","Metabolism of lipids","RNA Polymerase II Transcription","Infectious disease","Biological oxidations","Intracellular signaling by second messenger
s","Cell Cycle Checkpoints","Death Receptor Signalling","Cardiac conduction","Fcgamma receptor (FCGR) dependent phagocytosis","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal trans
mission","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","FLT3 signaling in disease","M Phase","ESR-mediated signaling","Biosynthesis of specialized proresolving mediators (SPMs)","
Mitotic G2-G2/M phases","Generic Transcription Pathway","Toll-like Receptor Cascades","Leishmania infection","Phase I - Functionalization of compounds","SARS-CoV Infections","DAG and IP3 signaling","U
ptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","p75 NTR receptor-mediated signalling","Phase 3 - rapid repolarisation","Role of phospholipids in phagocytosis","Activation of NMDA
 receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","G alpha (i) signalling events","Signaling by FLT3 ITD and TKD mutants","Mitotic Metaphase and Anaphase","Extra-nuclear estrog
en signaling","Biosynthesis of DHA-derived SPMs","G2/M Transition","Mitotic Prophase","G alpha (z) signalling events","FOXO-mediated transcription","Toll Like Receptor 5 (TLR5) Cascade","Leishmania pa
rasite growth and survival","Cytochrome P450 - arranged by substrate type","SARS-CoV-1 Infection","Glutamate binding","activation of AMPA receptors and synaptic plasticity","CaM pathway","Uptake and f
unction of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","p75NTR signals via NF-kB","Post NMDA receptor activation events","Visual phototransduction","STAT5 activation downstream of FLT3 
ITD mutants","Mitotic Anaphase","Estrogen-stimulated signaling through PRKCZ","Biosynthesis of maresins","Centrosome maturation","Nuclear Envelope Breakdown","Regulation of FOXO transcriptional activi
ty by acetylation","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"SARS-CoV-1 Genome Replication and Transcription","Traf
ficking of AMPA receptors","Calmodulin induced events","p53-Dependent G1 DNA Damage Response","p75NTR recruits signalling complexes","Activation of AMPK downstream of NMDARs","The phototransduction ca
scade","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Depolymerisation of the Nuclear L
amina","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Replication of the SARS-CoV-1 genome","Trafficking of GluR2-containing AMPA receptors","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53",Inactivation,"recovery and regulation of the phototransduction cascade","Initiation of Nuclear Envelope (NE) Refor
mation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDPK1,PIM1,PRKCI,PRKCZ}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"bisindolylmaleimide i",133052-90-1,133052901,"GF 109203X",GF109203X,"Go 6850",GF-109203X,Go-6850,Go6850,UNII-L79H6N0V6C,UNIIL79H6N0V6C,2-(1-(3-dimethylaminopropyl)indol-3-yl)-3-(indol-3-yl)maleimide
,2(1(3dimethylaminopropyl)indol3yl)3(indol3yl)maleimide,"G&ouml; 6850",CHEMBL7463,L79H6N0V6C,2-(1-(3-Dimethylaminopropyl)indol-3-y,2(1(3Dimethylaminopropyl)indol3y,T6513,"EMD 203290",SY-GF109203X,741,
EI-246,"Bisindolylmaleimide I",203290,"GF109203X (Bisindolylmaleimide I)"}

> <pdid>
PD007247

> <targets>
{PKC}

> <classes>
{}

> <pubchem_cids>
{2396}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18658

> <plate>
PLATE 007

> <well>
J22

> <supplier_cmpd_name>
Amrinone

> <ctcr_id>
3457

> <supplier_cmpd_id>
T1265

> <smiles>
NC1=CC(=CNC1=O)c2ccncc2

> <pd_targets>
{KMT2A,MEN1,THRB,KDM4E,RORC,FFP,PLIN5,CYP2D6,CYP2C9,PDE3A,HTT,MAPT,CYP3A4,AMPC,PDE3B,TTK,PDE4A,PDE4B,PDE4C,PDE4D,RECQL,ALDH1A1,ALOX12,CASP1,AURKB,INCENP,HSD17B10,HIF1A,TGR,ALD,CYP2C19,HPGD,GLA,BLM,CYP
1A2,ALOX15,LMNA,TNF}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Secreted protein",Reader,"Nuclear receptor",Eraser,Transferase,"Cytochro
me P450",Phosphodiesterase,Hydrolase,Kinase,Oxidoreductase,Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 2","Phosphodiesterase 3","Cytochrome
 P450 family 3","Protein Kinase","Phosphodiesterase 4","Cysteine protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone recept
or subfamily 1 group F","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Phosphodiesterase 3A","Cytochrome P450 family 3A","Other protein kinase group","Phosphodiesterase 4A","Cysteine proteas
e CD clan","Phosphodiesterase 3B","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cyt
ochrome P450 2C9","Cytochrome P450 3A4","Other protein kinase TTK family","Cysteine protease C14 family","Other protein kinase AUR family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Cytochrome P450","Cyclic nucleotide turnover/signalling","Catalytic receptors","Eicosanoid turnover","Peptidases and prote
inases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"
,"CYP3 family","Receptor kinases",Lipoxygenases,"CD: Cysteine (C) Peptidases","Prostaglandin synthases","CYP1 family","Other protein kinases","C14: Caspase","TTK family"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to external stimuli","DNA Repair","Cell Cycle","Immune System","Post-
translational protein modification","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino ac
ids and derivatives","Cellular responses to stress","Signaling by Receptor Tyrosine Kinases","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system",SUMOylation,"Generic Transcr
iption Pathway","Phase I - Functionalization of compounds","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Cellular response to hypoxia","Signaling by Insulin receptor","Sphingolipid metabolism","Homology Directed Repair","M Phase","Signaling by Interle
ukins","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","G alpha (s) signalling events","Transcriptional Regulation by M
ECP2","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Insulin receptor signalling cascade","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Mitotic Metaphase and Anaphase","Interleukin-10 signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Regulation of MECP2 exp
ression and activity","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","IRS-mediated signalling","Bios
ynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosyn
thesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation","PDE3B signalling"}

> <broad_targets>
{PDE3A,PDE3B,PDE4B,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"RESTW 80",Amrinone,inamrinone,60719-84-8,60719848,"60719 84 8",Inocor,Wincoram,Cordemcura,Cartonic,"5-Amino-(3,4'-bipyridin)-6(1H)-one","5Amino(3,4'bipyridin)6(1H)one","5 Amino (3,4' bipyridin) 6(1H
) one","Amrinonum (INN-Latin)","Amrinonum (INNLatin)","Amrinonum (INN Latin)","Amrinona (INN-Spanish)","Amrinona (INNSpanish)","Amrinona (INN Spanish)",3-Amino-5-(4-pyridinyl)-2(1H)-pyridinone,3Amino5
(4pyridinyl)2(1H)pyridinone,"3 Amino 5 (4 pyridinyl) 2(1H) pyridinone",3-amino-5-pyridin-4-yl-1H-pyridin-2-one,3amino5pyridin4yl1Hpyridin2one,"3 amino 5 pyridin 4 yl 1H pyridin 2 one","WIN 40680",T126
5,1503084,Prestw-800,AMRINONE}

> <pdid>
PD001084

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{cardiac stimulant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18659

> <plate>
PLATE 007

> <well>
K3

> <supplier_cmpd_name>
D-Mannitol

> <ctcr_id>
3567

> <supplier_cmpd_id>
T0414

> <smiles>
OCC(O)C(O)C(O)C(O)CO

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{MANNITO,Hexitol,"hexane-1,2,3,4,5,6-hexol","hexane1,2,3,4,5,6hexol","hexane-1,2,3,4,5,6-hexaol","hexane1,2,3,4,5,6hexaol",Allodulcitol,Mannitol;Mannite,45007-61-2,45007612,Sorbitol;D-Glucitol,Sorbito
l;DGlucitol,DL-Mannitol,DLMannitol,"SORBITOL, (D)",Sorbit,Sorbo,Hexahydroxyhexane,NSC1944,NSC9256,"Dulcitol; Melampyrit; NSC 1944",NSC25944,Res,S2381,D-Mannitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -2.5989    5.9584    0.0000 O   0  0
   -3.8984    3.7090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18660

> <plate>
PLATE 007

> <well>
K4

> <supplier_cmpd_name>
Trolox

> <ctcr_id>
3478

> <supplier_cmpd_id>
T1710

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O

> <pd_targets>
{PTGS2,AMPC,PTGS1,CYP3A4,TSHR,CYP1A2,ALD}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","C
ytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Leishmania infection","Phas
e I - Functionalization of compounds","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Cytochrome P450 - a
rranged by substrate type","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite i
nfection",Xenobiotics,"Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{trolox,53188-07-1,53188071,"6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchroman2carboxylic acid","TROLOX C","3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benz
opyran-2-carboxylic acid","3,4Dihydro6hydroxy2,5,7,8tetramethyl2H1benzopyran2carboxylic acid","6-Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid","6Hydroxy2,5,7,8tetramethylchromane2carboxylic a
cid",MFCD00006846,56305-04-,5630504,T1710,Prestw-530,Trolox}

> <pdid>
PD000212

> <targets>
{Apoptosis,Ferroptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{40634}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.9195   -7.4968    0.0000 C   0  0
   -9.3862   -7.8110    0.0000 C   0  0
  -10.1383   -6.5131    0.0000 C   0  0
   -9.1364   -5.3968    0.0000 C   0  0
   -6.7990   -8.4912    0.0000 C   0  0
   -7.0993   -9.9608    0.0000 O   0  0
   -5.3759   -8.0169    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
 25 26  2  0
 26  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18661

> <plate>
PLATE 007

> <well>
K5

> <supplier_cmpd_name>
Vidofludimus

> <ctcr_id>
11743

> <supplier_cmpd_id>
T2601

> <smiles>
COc1cccc(c1)c1cc(F)c(NC(=O)C2=C(CCC2)C(=O)O)cc1

> <pd_targets>
{DHODH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase biosynthesis","Pyrimidine biosynthesis"}

> <broad_targets>
{IL17A}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor"}

> <synonyms>
{Vidofludimus,717824-30-1,717824301,4SC-101,4SC101,SC12267,UNII-8Y1PJ3VG81,UNII8Y1PJ3VG81,"SC 12267",8Y1PJ3VG81,CHEMBL197194,IMU-838,IMU838,4sc-101;SC12267,4sc101;SC12267,"Vidofludimus(4SC-101; SC1226
7)","Vidofludimus(4SC101; SC12267)",SC-12267,"Vidofludimus (INN)",SCHEMBL247888,GTPL9860,BDBM16111,DTXSID50431325,EX-A546,EXA546,IMU-83,IMU83,T2601}

> <pdid>
PD012716

> <targets>
{Human DHODH,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Interleukin Related}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9820008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
    9.0999    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18662

> <plate>
PLATE 007

> <well>
K6

> <supplier_cmpd_name>
cystine

> <ctcr_id>
11354

> <supplier_cmpd_id>
T2O2733

> <smiles>
C(C(C(=O)O)N)SSCC(C(=O)O)N

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{CTNS,SLC3A1,SLC7A11,SLC7A9}

> <broad_moa>
{}

> <synonyms>
{DL-CYSTINE,DLCYSTINE,cystine,923-32-0,923320,"3,3'-disulfanediylbis(2-aminopropanoic acid)","3,3'disulfanediylbis(2aminopropanoic acid)",Dicysteine,"Cystine acid",Cystin,"Cysteine disulfide",(H-Cys-O
H),(HCysOH),"Cystine, L-","Cystine, L",NSC13203,"2-amino-3-((2-amino-2-carboxyethyl)disulfanyl)propanoic acid","2amino3((2amino2carboxyethyl)disulfanyl)propanoic acid",MFCD00084652,(-)-Cyst,()Cyst,T2O
2733}

> <pdid>
PD010209

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{595}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18663

> <plate>
PLATE 007

> <well>
K7

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
T1159

> <smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <pd_targets>
{DHODH,SMN1,BLM,CYP3A4,GMNN,CYP2C19,NPC1,CYP2C9,THPO,LMNA,RAB9A,THRB,TP53,PYK,PMP22,CHRM1,HTT,CYP1A2,RORC,NPSR1,SLC6A2,SLC6A3,MAOA,AHR,PTK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other nuclear protein","Transcription factor","Membrane receptor",Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,"Nuclear receptor
",Transferase,"Family A G protein-coupled receptor","Electrochemical transporter",Kinase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone
 receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Tudor domain","Cyt
ochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Shor
t peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein kinase group","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor s
ubfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors","Cate
cholamine turnover","Aryl hydrocarbon receptor","Catalytic receptors","CYP3 family","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","Receptor kinases","Monoamine transporter su
bfamily","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","DNA Repair","Cell Cycle","Transport of small molecules",Hemostasis,"Signal Transduction","Metabolism of proteins","Developmental Biology","Gene expression (Transcripti
on)",Disease,"Immune System","Metabolism of nucleotides","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Biological oxidations","Plasma lipoprotein asse
mbly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Post-translational protein modification","Cell Cycle Checkpoints","Nervous system develop
ment","Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","Nucleobase biosynthesis","snRNP Assemb
ly","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Plasma lipoprotein clearan
ce","Platelet Aggregation (Plug Formation)","M Phase","Rho GTPase cycle",SUMOylation,"G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding
","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Signaling by Interleukins","Pyrimidine biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","LDL clearance","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","SUMO E3 lig
ases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Leishmani
a parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine Oxidase reactions","Interleukin-2 family
 signaling","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex",Xenobiotics,"Mitotic Anaphase","RHOBTB3 ATPase cycle","SUMOylation of in
tracellular receptors","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Anti-
inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","Interleukin-2 signaling","Homologous DNA
 Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelo
pe (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AHR,DHODH,PTK2B}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{75706-12-6,75706126,Arava,lefunamide,Leflunomida,Leflunomidum,"5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide","5methylN(4(trifluoromethyl)phenyl)1,2oxazole4carboxamide","HWA 486","
Leflunomidum (INN-Latin)","Leflunomidum (INNLatin)",HWA-486,HWA486,5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide,5methylN(4(trifluoromethyl)phenyl)isoxazole4carboxamide,SU10,T1159,1503
927,Prestw-772,Leflunomide,LEFLUNOMIDE}

> <pdid>
PD000803

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{antineoplastic,PDGF receptor blocker,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3899}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.5995    1.4746    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18664

> <plate>
PLATE 007

> <well>
K8

> <supplier_cmpd_name>
Idebenone

> <ctcr_id>
6287

> <supplier_cmpd_id>
T0412

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO

> <pd_targets>
{LMNA,RORC,MAPT,TGR,FTL,MAPK1,SIRT2,ALD,HTT,CYP2C9,CYP2D6,CYP3A4,CYP2C19}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Epigenetic regulator","Nuclear receptor",Kinase,Eraser,"Cytochrome P450",Transferase,"Nuclear h
ormone receptor subfamily 1","Protein Kinase","Histone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","HD
AC class III","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome 
P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","3.5.1.- Histone deacetylases (HDACs)","CYP2 family: drug metabolising subset","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Neuronal System","Vesicle-mediated transport","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Membrane Trafficking","Innate Immune System","Biological oxidations","Metabolism of lipids","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmiss
ion","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and A
naphase","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regul
ation by MECP2","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation
 events","MyD88 cascade initiated on plasma membrane","Regulation of MECP2 expression and activity",Xenobiotics,"Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downst
ream of NMDARs","MAP kinase activation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{idebenone,58186-27-9,58186279,Idebenona,Idebenonum,"CV 2619","2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione","2(10hydroxydecyl)5,6dimethoxy3methylcyclohexa2,5diene1,4dione",
CV-2619,CV2619,UNII-HB6PN45W4J,UNIIHB6PN45W4J,"BRN 2001459",CHEBI:31687,"2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone","2(10Hydroxydecyl)5,6dimethoxy3methylpbenzoquinone",2-(10,2(10,T0412
,SAM001246700,Prestw-1288,Idebenone,CPD000466364}

> <pdid>
PD000297

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18665

> <plate>
PLATE 007

> <well>
K9

> <supplier_cmpd_name>
Diammonium Glycyrrhizinate

> <ctcr_id>
3547

> <supplier_cmpd_id>
T0522

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18666

> <plate>
PLATE 007

> <well>
K10

> <supplier_cmpd_name>
2,4'-Dihydroxybenzophenone

> <ctcr_id>
12423

> <supplier_cmpd_id>
T7036

> <smiles>
c1ccc(c(c1)C(=O)c1ccc(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{606122,"2,4'-Dihydroxybenzophenone","2,4'Dihydroxybenzophenone",(2-Hydroxyphenyl)(4-hydroxyphenyl)methanone,(2Hydroxyphenyl)(4hydroxyphenyl)methanone,"Benzophenone, 2,4'-dihydroxy-","Benzophenone, 2,
4'dihydroxy",(2-hydroxyphenyl)-(4-hydroxyphenyl)methanone,(2hydroxyphenyl)(4hydroxyphenyl)methanone,"Methanone, (2-hydroxyphenyl)(4-hydroxyphenyl)-","Methanone, (2hydroxyphenyl)(4hydroxyphenyl)",CHEMB
L510074,NSC2832,ACMC-209mky,ACMC209mky,Methanone,(,T7036}

> <pdid>
PD098264

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{220295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2164    0.0000 C   0  0
   -8.2985    5.3732    0.0000 C   0  0  1  0  0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -9.0503    6.6692    0.0000 C   0  0
   -8.3026    7.9695    0.0000 C   0  0
  -10.5503    6.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21  8  1  0
 21 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  1
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18667

> <plate>
PLATE 007

> <well>
K11

> <supplier_cmpd_name>
Rotenone

> <ctcr_id>
5504

> <supplier_cmpd_id>
T2970

> <smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C

> <pd_targets>
{CYP2C19,ALDH1A1,BLM,CYP3A4,CYBA,TSHR,MT-ND1,NDUFAB1,NDUFV1,LMNA,RORC,GMNN,RECQL,TDP1,FTL,PMP22,LEF,POLB,KDM4E,NPSR1,MT-ND4,MAPT,NS1,CYP2C9,HTR6,MTOR,ABCB11,FFP,HPGD,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,"Transme
mbrane 1-electron transfer carriers","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Protease,Eraser,Kinase,"Primary active transporter",Transferase,"Cytochrome P450 family 2","Cyto
chrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","Lysine demethylase","Small molecule receptor (family A GPCR)","P
rotein Kinase","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Metall
o protease MAE clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Monoamine receptor","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase group","Cytochrome 
P450 2C19","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Cytochrome P450 2C9","Ser
otonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Atypical protein kinase FRAP subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter famil
y","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Neuropeptide S rec
eptor","5-Hydroxytryptamine receptors",Atypical,"ABCB subfamily","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Mitogen-activated protein kinases (MAP kinases)","FRAP subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Developmental Biology","Neuronal System","Immune System","Biological oxidations","DNA Doub
le-Strand Break Repair","Metabolism of lipids","Infectious disease","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Membrane Trafficking","N
ervous system development","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","M Phase","Gen
eric Transcription Pathway","Mitotic G1 phase and G1/S transition","Nonhomologous End-Joining (NHEJ)","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cas
cades","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania p
arasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Bile acid and bile salt metaboli
sm","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Comp
lex I biogenesis","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA recept
or activation events","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Homol
ogous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Presynaptic phase of homologous DNA pairing an
d strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rotenone,83-79-4,83794,Dactinol,Paraderil,Barbasco,(-)-Rotenone,()Rotenone,Tubatoxin,Derrin,(-)-cis-Rotenone,()cisRotenone,Derris,Rotenon,"Cube root",Nicouline,Rotocide,Noxfish,Ronone,Canex,Deril,"Li
quid Derris",Cube-Pulver,CubePulver,Dri-Kil,DriKil,Rotessenol,Noxfire,Rotefive,Rotefour,Roten,T2970,NSC26258,200013,"NSC 26258",Rotenone,ROTENONE,CUBE}

> <pdid>
PD002240

> <targets>
{Apoptosis,Autophagy,Mitochondrial Metabolism}

> <classes>
{mitochondrial poison,antineoplastic,acaricide,ectoparasiticide,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6758}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 68 76  0  0  0  0            999 V2000
    4.2727   -1.2842    0.0000 C   0  0
    5.7710   -1.2842    0.0000 C   0  0
    5.7710   -2.4733    0.0000 C   0  0
    6.7460   -3.1233    0.0000 C   0  0
    7.8954   -2.4019    0.0000 C   0  0
    7.8954   -1.2366    0.0000 C   0  0
    6.8015   -0.6342    0.0000 O   0  0
    9.2021   -0.4930    0.0000 O   0  0
   10.4979   -1.2502    0.0000 C   0  0
   10.4896   -2.7502    0.0000 O   0  0
   11.8021   -0.5074    0.0000 C   0  0
   13.0983   -1.2623    0.0000 C   0  0
   14.4002   -0.5173    0.0000 C   0  0
   14.4059    0.9827    0.0000 C   0  0
   13.1098    1.7376    0.0000 C   0  0
   11.8079    0.9926    0.0000 C   0  0
   13.1156    3.2376    0.0000 O   0  0
   15.7079    1.7277    0.0000 O   0  0
   15.6963   -1.2723    0.0000 O   0  0
    8.9814   -3.4087    0.0000 O   0  0
    7.9430   -5.1606    0.0000 C   0  0
    6.9786   -4.8962    0.0000 O   0  0
    7.9430   -6.2228    0.0000 C   0  0
    9.2430   -6.2545    0.0000 C   0  0
    9.9010   -7.3167    0.0000 C   0  0
    9.2668   -8.3790    0.0000 C   0  0
    7.9430   -8.3790    0.0000 C   0  0
    7.3167   -7.2533    0.0000 C   0  0
    6.1673   -7.2533    0.0000 C   0  0
    5.5649   -6.2228    0.0000 C   0  0
    4.2489   -6.2228    0.0000 C   0  0
    3.5751   -7.2850    0.0000 C   0  0
    2.0751   -7.2868    0.0000 O   0  0
    4.2727   -8.3790    0.0000 C   0  0
    5.5094   -8.3790    0.0000 C   0  0
    4.7252   -9.6577    0.0000 O   0  0
    7.0090   -8.3474    0.0000 O   0  0
    7.1186  -11.9541    0.0000 O   0  0
    5.4936   -7.5074    0.0000 O   0  0
    5.5411   -5.1606    0.0000 C   0  0
    6.5028   -4.8866    0.0000 O   0  0
    4.3916   -3.2105    0.0000 O   0  0
   10.0073   -9.6835    0.0000 O   0  0
   11.4009   -7.3045    0.0000 O   0  0
    5.7710    1.0226    0.0000 O   0  0
    5.7710    2.6318    0.0000 C   0  0
    7.1150    3.2977    0.0000 O   0  0
    4.9069    3.2898    0.0000 C   0  0
    6.0008    3.9239    0.0000 C   0  0
    6.0008    5.1923    0.0000 C   0  0
    4.9069    5.8502    0.0000 C   0  0
    3.7892    5.1923    0.0000 C   0  0
    3.8050    3.8367    0.0000 C   0  0
    2.7269    3.2898    0.0000 C   0  0
    1.5775    3.9239    0.0000 C   0  0
    0.4439    3.2898    0.0000 C   0  0
    0.4439    1.9739    0.0000 C   0  0
    1.6013    1.3397    0.0000 C   0  0
    2.6952    1.9739    0.0000 C   0  0
    3.6068    1.3952    0.0000 C   0  0
    4.9213    2.1177    0.0000 O   0  0
    3.6068    0.2220    0.0000 O   0  0
   -0.8467    1.2094    0.0000 O   0  0
   -0.8500    4.0485    0.0000 O   0  0
    1.5731    5.4239    0.0000 O   0  0
    2.4827    5.9292    0.0000 O   0  0
    4.9140    7.3502    0.0000 O   0  0
    7.3065    5.9306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 27  1  0
 34 39  1  0
 30 40  1  0
 40 41  2  0
 40 42  1  0
 42  3  1  0
 26 43  1  0
 25 44  1  0
  4 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 48  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 54  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62  1  1  0
 57 63  1  0
 56 64  1  0
 55 65  1  0
 52 66  1  0
 51 67  1  0
 50 68  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18668

> <plate>
PLATE 007

> <well>
K12

> <supplier_cmpd_name>
Geraniin

> <ctcr_id>
12424

> <supplier_cmpd_id>
T6S2099

> <smiles>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

> <pd_targets>
{SQLE}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Geraniin,60976-49-0,60976490,SCHEMBL13242673,HY-N0472,HYN0472,s9396,CCG-270591,CCG270591,CS-0008997,CS0008997,N2497,T6S2099}

> <pdid>
PD088049

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{115063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18669

> <plate>
PLATE 007

> <well>
K13

> <supplier_cmpd_name>
NSC 14613

> <ctcr_id>
6926

> <supplier_cmpd_id>
T1869

> <smiles>
O=C(NNc1ccccc1)c2ccncc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{"PluriSln 1",91396-88-2,91396882,N'-phenylisonicotinohydrazide,N'phenylisonicotinohydrazide,"plurisin 1","NSC 14613",N'-phenylpyridine-4-carbohydrazide,N'phenylpyridine4carbohydrazide,"PluriSIn #1 (N
SC 14613)","PluriSln 1(NSC 14613)","4-Pyridinecarboxylicacid, 2-phenylhydrazide","4Pyridinecarboxylicacid, 2phenylhydrazide","PluriSln-1 (NSC 14","PluriSln1 (NSC 14",T1869,S8076}

> <pdid>
PD010460

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{225362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.0000    2.7760    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  5
    3.1202   -2.0921    0.0000 O   0  0
    1.8949   -4.8318    0.0000 O   0  0
    5.6209   -1.0279    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  5  9  1  0
  4 10  1  0
  2 11  1  0
  1 12  1  0
M  CHG  2  10  -1  13   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18670

> <plate>
PLATE 007

> <well>
K14

> <supplier_cmpd_name>
Sodium erythorbate

> <ctcr_id>
4793

> <supplier_cmpd_id>
T0590

> <smiles>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate","(+)Sodium Lascorbate;Vitamin C sodium salt;Sodium Lascorbate","L-Ascorbic acid, sodium salt","LAscorbic acid, sodium salt","L-Ascorb
ic acid, sodium salt (1:1)","LAscorbic acid, sodium salt (1:1)","l-Ascorbate, sodium","lAscorbate, sodium",SCHEMBL19378674,AKOS016373592,MCULE-8774510897,MCULE8774510897,7317-67-1,7317671,FT-0627703,F
T0627703,2,3-Didehydro-3-O-natrio,3Didehydro3Onatrio,T0590,S4245,"Sodium erythorbate","Sodium ascorbate"}

> <pdid>
PD052148

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23424000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4931   -5.2570    0.0000 C   0  0
    7.7922   -6.0070    0.0000 C   0  0
    9.0912   -5.2570    0.0000 C   0  0
    9.0912   -3.7570    0.0000 C   0  0
    7.7922   -3.0070    0.0000 C   0  0
   10.3902   -6.0070    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 14  1  0
 24 25  2  0
 15 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18671

> <plate>
PLATE 007

> <well>
K15

> <supplier_cmpd_name>
Atovaquone

> <ctcr_id>
4182

> <supplier_cmpd_id>
T1491

> <smiles>
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW53,SCHEMBL637069,ATOVAQUONE,95233-18-4,95233184,Mepron,Wellvone,Acuvel,Atavaquone,566C80,"Mepron (antipneumocystic)",94015-53-9,94015539,cis-Atovaquone,cisAtovaquone,"BW 566C",566C,C22H19ClO3,"3
-(4-(4-chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione","3(4(4chlorophenyl)cyclohexyl)4hydroxynaphthalene1,2dione","Atovaquone (Atavaquo",Prestw-534,Atovaquone}

> <pdid>
PD055823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{74989}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    1.3123   -3.7277    0.0000 C   0  0
    0.0114   -2.9810    0.0000 N   0  0
    0.0075   -1.4810    0.0000 C   0  0
   -1.2934   -0.7343    0.0000 C   0  0
   -2.5905   -1.4876    0.0000 C   0  0
   -3.8915   -0.7410    0.0000 C   0  0
   -5.1886   -1.4943    0.0000 C   0  0
   -5.1848   -2.9943    0.0000 C   0  0
   -3.8838   -3.7409    0.0000 C   0  0
   -2.5867   -2.9876    0.0000 C   0  0
   -1.2858   -3.7343    0.0000 C   0  0
   -1.2789   -5.2352    0.0000 C   0  0
    0.0238   -5.9804    0.0000 C   0  0
    1.3215   -5.2280    0.0000 C   0  0
    2.6220   -5.9755    0.0000 C   0  0
    2.6249   -7.4755    0.0000 C   0  0
    1.3273   -8.2280    0.0000 C   0  0
    0.0268   -7.4805    0.0000 C   0  0
    3.9245   -8.2260    0.0000 O   0  0
    3.9253   -9.7260    0.0000 C   0  0
   -6.4811   -3.7506    0.0000 O   0  0
   -6.4751   -5.2515    0.0000 C   0  0
   -5.1747   -5.9990    0.0000 C   0  0
   -5.1718   -7.4990    0.0000 C   0  0
   -6.4693   -8.2515    0.0000 C   0  0
   -7.7698   -7.5041    0.0000 C   0  0
   -7.7727   -6.0041    0.0000 C   0  0
   -9.0697   -8.2543    0.0000 C   0  0
  -10.3698   -7.5046    0.0000 C   0  0
  -11.6701   -8.2525    0.0000 C   0  0
  -11.6724   -9.7525    0.0000 C   0  0
  -12.9725  -10.5005    0.0000 C   0  0
  -14.2704   -9.7486    0.0000 C   0  0
  -14.2681   -8.2486    0.0000 C   0  0
  -12.9680   -7.5005    0.0000 C   0  0
  -12.9657   -6.0005    0.0000 C   0  0
  -11.6655   -5.2525    0.0000 C   0  0
  -10.3676   -6.0045    0.0000 N   0  0
   -9.0674   -5.2565    0.0000 C   0  0
  -15.5729  -10.4943    0.0000 O   0  0
  -16.8697   -9.7405    0.0000 C   0  0
  -12.9748  -12.0005    0.0000 O   0  0
   -3.8770   -5.2466    0.0000 O   0  0
   -6.4887   -0.7445    0.0000 O   0  0
   -6.4904    0.7555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 29  1  0
 38 39  1  0
 33 40  1  0
 40 41  1  0
 32 42  1  0
 23 43  1  0
  7 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18672

> <plate>
PLATE 007

> <well>
K16

> <supplier_cmpd_name>
Isoliensinine

> <ctcr_id>
12425

> <supplier_cmpd_id>
T5S1103

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoliensinin,T5S1103,Isoliensinine}

> <pdid>
PD087886

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{10100278}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   11.6972   -3.7835    0.0000 O   0  0
   11.6919   -5.2835    0.0000 C   0  0
   12.9886   -6.0376    0.0000 O   0  0
   10.3893   -6.0290    0.0000 C   0  0
    9.0920   -5.2745    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18673

> <plate>
PLATE 007

> <well>
K17

> <supplier_cmpd_name>
CPI-613

> <ctcr_id>
721

> <supplier_cmpd_id>
T6157

> <smiles>
OC(=O)CCCCC(CCSCc1ccccc1)SCc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDHA1}

> <broad_moa>
{"pyruvate dehydrogenase inhibitor"}

> <synonyms>
{PI61,CPI-613,CPI613,95809-78-2,95809782,"6,8-bis(benzylthio)octanoic acid","6,8bis(benzylthio)octanoic acid",Devimistat,"CPI 613","6,8-Bis(benzylsulfanyl)octanoic acid","6,8Bis(benzylsulfanyl)octanoi
c acid","Octanoic acid, 6,8-bis((phenylMethyl)thio)-","Octanoic acid, 6,8bis((phenylMethyl)thio)",MFCD22420826,"Octanoic acid, 6,8-bis((phenylmethyl)thio)-","Octanoic acid, 6,8bis((phenylmethyl)thio)"
,MLS006010202,SCHEMBL1062218,T6157,S2776}

> <pdid>
PD010579

> <targets>
{Dehydrogenase,Apoptosis,Mitochondrial Metabolism}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24770514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.0000    3.4598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.5735   -4.6995    0.0000 O   0  0
   -4.9585   -4.1235    0.0000 C   0  0
   -0.9951   -4.3623    0.0000 C   0  0
   -0.7962   -5.8499    0.0000 O   0  0
    0.5905   -6.4220    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.5799   -4.0274    0.0000 O   0  0
    1.7724   -5.5150    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.9188   -3.5008    0.0000 O   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 12  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18674

> <plate>
PLATE 007

> <well>
K18

> <supplier_cmpd_name>
Schisanhenol

> <ctcr_id>
4393

> <supplier_cmpd_id>
T6S1930

> <smiles>
COc1cc2CC(C)C(C)Cc3cc(OC)c(OC)c(OC)c3c2c(O)c1OC

> <pd_targets>
{ATM}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Schisanhenol,"gomisin K3",69363-14-0,69363140,CHEMBL520939,HMS3350B04,s9231,CCG-268672,CCG268672,NSC-330515,NSC330515,T6S1930,"NSC 330515",SCHISANHENOL}

> <pdid>
PD011632

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{433451}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 S   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
    9.1030    2.2508    0.0000 C   0  0
   10.4031    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18675

> <plate>
PLATE 007

> <well>
K19

> <supplier_cmpd_name>
Disulfiram

> <ctcr_id>
91

> <supplier_cmpd_id>
T0054

> <smiles>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <pd_targets>
{MGLL,ALDH1A1,NFKB1,PYK,FTL,EHMT2,CYP2C19,RORC,FFP,AGTR1,THPO,PTBP1,CYP2C9,GMNN,ALOX15,GSDMD,CCR4,ALDH2,KMT2A,MAPT,ALD,LEF,CHRM1,TP53,ABHD5,PLIN1,LMNA,APLNR,PMP22,HPGD,NPSR1,CYP3A4,REP,EHMT1,PKM,KDM5A
,CASP1,HSD17B10,HSP90AA1,HTR1B,HTT,ALOX12,MAPK3,AMPC,G6PD-6PGL,PLIN5,CYP1A2,LOX,GLMU,LOXL3,ADRA2A,DRD2,DRD4,ADORA3,CCR2,CCR5,DRD3,OPRK1,LOXL2,TRPA1,CXCR2,HTR2B,HTR6,MTOR,ADRA2B,SLC6A2,MAOA,OPRM1,LOXL4
,SLC6A3,DBH,FAAH}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor","Other nuclear protein","Ion channel",Transporter,Hydrolase,Oxidoreductase,Tr
ansferase,Protease,Writer,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Reader,Eraser,Kinase,"Voltage-gated ion channel","Electrochemical transporter","Cysteine protease",
"Protein methyltransferase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)",Bromodomain,"Metallo protease","Small molecule receptor (family A GPCR)
","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Cytochrome P450 family 1","Transient receptor potential channel","SLC superfamily of solute carriers","Cysteine protease CA clan","C
ytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Chemokine receptor","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 3A","Jumonji domain-containing","Cysteine protease CD clan","CMGC protein kinase group","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Atypical protein kinase group","
SLC06 neurotransmitter transporter family","Cysteine protease C1A family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","Cytochrome P450 2C9","C
C chemokine receptor","Metallo protease M34 family","Acetylcholine receptor","Neuropeptide receptor","Cytochrome P450 3A4","Cysteine protease C14 family","Serotonin receptor","CMGC protein kinase MAPK
 family","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","Adenosine receptor","Opioid receptor","CXC chemokine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","G protein-coupled recep
tors","Eicosanoid turnover","1.-.-.- Oxidoreductases","Anti-infective targets","2.7.1.40 Pyruvate kinases","Heat shock proteins","Kinases (EC 2.7.x.x)","1.4.3.13 Lysyl oxidases","Voltage-gated ion cha
nnels","SLC superfamily of solute carriers","Catecholamine turnover","Endocannabinoid turnover","SC: Serine (S) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising
 subset","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Chemokine receptors","Acetylcholine receptors (muscarinic)","Apelin receptor","Prostaglandin synthases","Neuropeptid
e S receptor","CYP3 family","Viral protein targets","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1
 family",Adrenoceptors,"Dopamine receptors","Adenosine receptors","Opioid receptors","Transient Receptor Potential channels",Atypical,"SLC6 neurotransmitter transporter family","<i>N</i>-Acylethanolam
ine turnover","S33: Prolyl aminopeptidase","Coronavirus (CoV) proteins","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family"
,"Monoamine transporter subfamily","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Hemostasis,"Cell Cycle","Neuronal System",Disease,"Developmental Biology","Chromatin or
ganization","Extracellular matrix organization","Transport of small molecules","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Membrane Trafficking","RNA Polymera
se II Transcription","Signaling by GPCR","Platelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases",Mitotic,"Innate Immune System","Transmission across Chemical Synapse
s","Infectious disease","Cell Cycle Checkpoints","Nervous system development","Metabolism of carbohydrates","Chromatin modifying enzymes","Metabolism of amino acids and derivatives","Collagen formatio
n","Ion channel transport","Disorders of transmembrane transporters","Phospholipid metabolism","Phase I - Functionalization of compounds","Signaling by Interleukins","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Signaling by FGFR","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving m
ediators (SPMs)","Neutrophil degranulation","Neurotransmitter clearance","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Che
ckpoints","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","SARS-CoV Infections","Glucose metabolism","HDMs demethylate histones","Branched-chain amino
 acid catabolism","Mitotic G2-G2/M phases","Triglyceride metabolism","Toll-like Receptor Cascades","Assembly of collagen fibrils and other multimeric structures","HIV Infection","Stimuli-sensing chann
els","SLC transporter disorders","GPCR downstream signalling","Metabolism of amine-derived hormones","Fatty acid metabolism","Glycerophospholipid biosynthesis","Ethanol oxidation","Interleukin-1 famil
y signaling","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like 
receptors)","Signaling by FGFR2","G1/S Transition","Biosynthesis of DPA-derived SPMs","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","Activation of NMDA receptors 
and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite gro
wth and survival","SARS-CoV-2 Infection",Glycolysis,"G2/M Transition","Triglyceride catabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","Crosslinking of collagen fi
brils","HIV Life Cycle","TRP channels","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia i
nfantile (PKDYS)","Catecholamine biosynthesis","Arachidonic acid metabolism","Acyl chain remodeling of DAG and TAG","Interleukin-1 signaling","Regulation of TP53 Activity",Xenobiotics,"RUNX3 Regulates
 Immune Response and Cell Migration","Peptide ligand-binding receptors","FGFR2 alternative splicing","Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Metabolism of serotonin"
,"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response",
"Mitotic Anaphase","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription
","TP53 Regulates Transcription of Cell Death Genes","Centrosome maturation","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Nucleotide-like (purinergic) re
ceptors","Early Phase of HIV Life Cycle","MECP2 regulates neuronal receptors and channels","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Opioid Signalling","MAP3K8 (TPL2)
-dependent MAPK1/3 activation","Regulation of TP53 Activity through Methylation","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Chemokine receptors bind chemokines","Act
ivation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynth
esis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of proteins required for interphase microtubule organization f
rom the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Dopamine r
eceptors","Adenosine P1 receptors","Binding and entry of HIV virion","Regulation of TP53 Expression and Degradation","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiatio
n of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inac
tivated"}

> <broad_targets>
{ALDH2,DBH}

> <broad_moa>
{"aldehyde dehydrogenase inhibitor","DNA methyltransferase inhibitor","TRPV agonist"}

> <synonyms>
{disulfiram,"Tetraethylthiuram disulfide",97-77-8,97778,Antabuse,Antabus,"Bis(diethylthiocarbamoyl) disulfide",Alcophobin,Anticol,Esperal,Teturam,TETD,Dicupral,Exhorran,Hoca,Ethyldithiurame,Abstensil,
Antaethyl,Antietanol,Antivitium,Contralin,Tetradi,T0054,SAM001247028,1500262,Prestw-97,Disulfiram,CPD000059171,DISULFIRAM}

> <pdid>
PD002360

> <targets>
{Aldehyde Dehydrogenase (ALDH),Interleukin Related,Pyroptosis}

> <classes>
{alcohol antagonist,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3117}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18676

> <plate>
PLATE 007

> <well>
K20

> <supplier_cmpd_name>
1-Butanol

> <ctcr_id>
12426

> <supplier_cmpd_id>
T7023

> <smiles>
CCCCO

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BUTANO,1-butanol,1butanol,Butan-1-ol,Butan1ol,butanol,n-butanol,nbutanol,"Butyl alcohol","n-butyl alcohol","nbutyl alcohol",71-36-3,71363,1-hydroxybutane,1hydroxybutane,Propylcarbinol,"Butyl hydroxid
e",Propylmethanol,Methylolpropane,Hemostyp,"Butyric alcohol",n-Butan-1-ol,nButan1ol,"1-Butyl alcohol","1Butyl alcohol",Butanolo,"Propyl carbinol",T7023,1-Butanol}

> <pdid>
PD006725

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{263}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 58  0  0  0  0            999 V2000
   11.5079    4.8055    0.0000 C   0  0
   10.0156    4.6534    0.0000 C   0  0
    9.1382    5.8700    0.0000 C   0  0
    9.4010    3.2871    0.0000 C   0  0
    7.9333    2.9777    0.0000 N   0  0
    7.7928    1.4971    0.0000 C   0  0
    6.4933    0.7463    0.0000 C   0  0
    6.4928   -0.7545    0.0000 N   0  0
    7.7919   -1.5045    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    3.8943   -0.7553    0.0000 O   0  0
    5.1929   -3.0062    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8929   -5.2578    0.0000 C   0  0
    5.1919   -6.0078    0.0000 O   0  0
    2.5934   -6.0086    0.0000 N   0  0
    2.5929   -7.5095    0.0000 C   0  0
    1.2934   -8.2603    0.0000 C   0  0
    1.2929   -9.7611    0.0000 C   0  0
   -0.0066  -10.5119    0.0000 C   0  0
   -1.3079   -9.7642    0.0000 C   0  0
   -1.3120   -8.2634    0.0000 C   0  0
   -2.6115   -7.5141    0.0000 C   0  0
   -2.6125   -6.0141    0.0000 C   0  0
   -1.3139   -5.2633    0.0000 C   0  0
   -0.0144   -6.0124    0.0000 C   0  0
   -0.0134   -7.5124    0.0000 C   0  0
   -0.0071  -12.0128    0.0000 N   0  0
   -1.3066  -12.7636    0.0000 C   0  0
   -2.6056  -12.0136    0.0000 O   0  0
   -1.3071  -14.2644    0.0000 O   0  0
   -2.6066  -15.0153    0.0000 C   0  0
   -2.6071  -16.5161    0.0000 C   0  0
   -3.8191  -17.3780    0.0000 C   0  0
   -3.3531  -18.8038    0.0000 N   0  0
   -1.8531  -18.8012    0.0000 C   0  0
   -1.3920  -17.3738    0.0000 S   0  0
    3.8911   -8.2626    0.0000 C   0  0
    3.8890   -9.7634    0.0000 C   0  0
    5.1854  -10.5180    0.0000 C   0  0
    5.1802  -12.0180    0.0000 C   0  0
    3.8786  -12.7635    0.0000 C   0  0
    2.5821  -12.0090    0.0000 C   0  0
    2.5873  -10.5090    0.0000 C   0  0
    9.1431    0.8737    0.0000 C   0  0
   10.1488    1.9867    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  1  0
 25 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
  6 53  2  0
 53 54  1  0
 54  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18677

> <plate>
PLATE 007

> <well>
K21

> <supplier_cmpd_name>
Cobicistat

> <ctcr_id>
427

> <supplier_cmpd_id>
T6246

> <smiles>
CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5)cs1

> <pd_targets>
{CYP3A4,CYP2D6,CYP3A43,CYP3A5,CYP3A7}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Cy
tochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP3A4,CYP3A43,CYP3A5,CYP3A7}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Cobicistat(GS-9350),Cobicistat(GS9350),SCHEMBL2736053,HMS3651B08,AK174896,S-7665,S7665,T6246,S2900,Cobicistat,"Cobicistat (GS-9350)"}

> <pdid>
PD009147

> <targets>
{"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{24950485}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.7996    1.4883    0.0000 C   0  0
    6.4964   -0.7590    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18678

> <plate>
PLATE 007

> <well>
K22

> <supplier_cmpd_name>
Praeruptorin C

> <ctcr_id>
12427

> <supplier_cmpd_id>
T6S1418

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{72463-77-5,72463775,Praeruptorin?C,Praeruptorin?E,FT-0699036,FT0699036,T4S1422,T6S1418,"Praeruptorin E","Praeruptorin C"}

> <pdid>
PD086930

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{75596126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18679

> <plate>
PLATE 007

> <well>
L3

> <supplier_cmpd_name>
Tyrphostin AG 1296

> <ctcr_id>
5517

> <supplier_cmpd_id>
T6711

> <smiles>
COc1cc2ncc(nc2cc1OC)c3ccccc3

> <pd_targets>
{GAA,SMN1,MAPT,GLA,ALDH1A1,PDGFRA,PDGFRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Hydrolase,Reader,Oxidoreductase,Kinase,"Methyl-lysine/arginine binding protein","Protein Kinase","Tudor domain","TK protein kinase group","Tyro
sine protein kinase PDGFR family"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Neuronal System",Metabolism,"Diseases of metabolism","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations"
,"Diseases of carbohydrate metabolism","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Sphingolipid metabolism","Phase I - Functionalization of compounds","Glycogen
 storage diseases","Activation of NMDA receptors and postsynaptic events","Glycosphingolipid metabolism","Ethanol oxidation","Glycogen storage disease type II (GAA)","Post NMDA receptor activation eve
nts","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{FLT3}

> <broad_moa>
{"FLT3 inhibitor"}

> <synonyms>
{G129,146535-11-7,146535117,"Tyrphostin AG 1296","6,7-dimethoxy-2-phenylquinoxaline","6,7dimethoxy2phenylquinoxaline",AG-1296,AG1296,"AG 1296","6,7-Dimethoxy-3-phenylquinoxaline","6,7Dimethoxy3phenylq
uinoxaline",ag1296,"Quinoxaline, 6,7-dimethoxy-2-phenyl-","Quinoxaline, 6,7dimethoxy2phenyl","Tyrphostin AG-1296","Tyrphostin AG1296",CHEMBL71191,MFCD00270913,tyrphostin-A,tyrphostinA,T6711,"EMD 65855
1",EI-303,658551}

> <pdid>
PD002754

> <targets>
{PDGFRK,Apoptosis,c-Kit,FLT3,PDGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{2049}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5968    2.9990    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18680

> <plate>
PLATE 007

> <well>
L4

> <supplier_cmpd_name>
Acetylcysteine

> <ctcr_id>
5471

> <supplier_cmpd_id>
T0875

> <smiles>
CC(=O)N[C@@H](CS)C(O)=O

> <pd_targets>
{FFP,MAPT,NFKB1,THPO,BLM,KDM4E,THRB,RECQL,CHRM1,GSS,SLC7A11,IKBKB,CHUK,GRIN2B,GRIN1,GRIN2A,GRIN2D,GRIN3A,ALOX15,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor",Transporter,"Ion channel",Transferase,Eraser,"Nuclear receptor","Family A G p
rotein-coupled receptor","Electrochemical transporter",Kinase,"Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Protein Kinase","Ionotropic glutamate receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","SLC03 and SLC07 families o
f heteromeric amino acid transporters (HATs)","Other protein kinase group","NMDA receptor","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","SLC07 Cationic amino acid t
ransporter/glycoprotein-associated family","Other protein kinase IKK family",Oxidoreductase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors","Ligan
d-gated ion channels","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Acetylcholine receptors (muscarinic)","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Re
ceptor kinases","Ionotropic glutamate receptors","SLC7 family","Other protein kinases","IKK family","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System","Immune System",Hemostasis,"DNA Repair","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Cytokine Si
gnaling in Immune system","Platelet activation","signaling and aggregation","DNA Double-Strand Break Repair","Post-translational protein modification","Signaling by GPCR","Biological oxidations","SLC-
mediated transmembrane transport","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Homology
 Directed Repair",SUMOylation,"GPCR ligand binding","Phase II - Conjugation of compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Toll-like Receptor Cascades","Activatio
n of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins",
"Class A/1 (Rhodopsin-like receptors)","Glutathione conjugation","Amino acid transport across the plasma membrane","Toll Like Receptor 4 (TLR4) Cascade","Post NMDA receptor activation events","Interle
ukin-1 signaling","HDR through Homologous Recombination (HRR)","SUMOylation of intracellular receptors","Amine ligand-binding receptors","Glutathione synthesis and recycling","MyD88-independent TLR4 c
ascade","Assembly and cell surface presentation of NMDA receptors","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","
Muscarinic acetylcholine receptors","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Presynaptic phas
e of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of lipids","Metabolism of amino acids an
d derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn
-3-derived protectins and resolvins"}

> <broad_targets>
{ACY1,CHUK,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GSS,IKBKB,RELA,SLC7A11}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{N-Acetyl-L-cysteine,NAcetylLcysteine,acetylcysteine,616-91-1,616911,N-Acetylcysteine,NAcetylcysteine,"mercapturic acid",Acetadote,L-Acetylcysteine,LAcetylcysteine,Mucomyst,N-Acetyl-cysteine,Broncholy
sin,Fluimucil,Parvolex,Fluprowit,Acetein,Airbron,Fabrol,Fluimucetin,Flumucetin,Mucosolvin,Mucosil,Prestw-1206,Acetylcysteine}

> <pdid>
PD002488

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{12035}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  2  0
 37 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18681

> <plate>
PLATE 007

> <well>
L5

> <supplier_cmpd_name>
Imatinib

> <ctcr_id>
1820

> <supplier_cmpd_id>
T6230

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <pd_targets>
{S,MAPK10,FYN,CLK1,CLK4,MAPK8,PDGFRA,DDR1,BRAF,ABL1,BCR,PDGFRB,FGR,GAK,LCK,MELK,KIT,SYK,CA7,NQO2,CDK19,KARS1,KDR,LMNA,FRK,TYK2,CA12,CA2,PLK2,PLK4,CA13,CA15,IRAK1,EPHA8,CYP3A4,ABL2,MAPK9,SRC,ABCB11,STK
17A,RAF1,DDR2,TNNI3K,MAP3K20,LYN,CSF1R,EGFR,MAPK14,CA9,CA4,CA5B,PIP4K2C,BLK,CA3,CA14,ALB,ABCB1,CA6,CA1,FLT3,CA5A,HIPK4,MAPK11,MAPK12,MAPK13,REP,RORC,TAOK1,RAD52,HRH2,SLC47A2,SLC22A3,ABCG2,SLC6A4,TBXAS
1,SLC47A1,SLC22A2,HTR2A,RET,NTRK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Transcription factor","Membrane receptor",Kinase,Protease,Lyase,Oxidoreductase,"Cytochrome P450","Primary active transporter",Transferas
e,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 5","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group
","Atypical protein kinase group","Cysteine protease CA clan","Other protein kinase group","CAMK protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Nuclear hormone receptor subfamily 
1 group F","STE protein kinase group","Monoamine receptor","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC06 
neurotransmitter transporter family","Cytochrome P450 family 5A","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase DDR family","TKL protein kinase RAF family","Atypical protein kinase BCR family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","Other protein kin
ase NAK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase CDK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","O
ther protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Cytochrome P450 3A4","CAMK protein kinase DAPK family","TKL protein kinase MLK family","Tyrosine 
protein kinase EGFR family","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 1 group F member 3","STE protein kinase STE20 family","Histamine receptor","Cytochrome P450 5A1","Sero
tonin receptor","Tyrosine protein kinase Trk family","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK8 subfamily","Other
 protein kinase PLK2","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase TAO subfamily
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Carbonic anhydrases","Cytochrome P450","ATP-binding cassette transporter 
family","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK:
 Calcium/calmodulin-dependent protein kinases","CYP3 family","ABCB subfamily","Lipid modifying kinases","1F. Retinoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 
kinases","Histamine receptors","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC6 neurotransmitter transporter 
family",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","CLK family","TKL: T
yrosine kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-ph
osphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Organic cation transporters (OCT)","Monoamine transporter subfamily","BCR famil
y","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","RAF family","Numb-associated kinase (NAK) family","MELK subfamily","CDK8 subfamily","Polo-like kinase (PL
K) family","Interleukin-1 receptor-associated kinase (IRAK) family","Mixed Lineage Kinase (MLK) family","p38 subfamily","HIPK subfamily","TAO subfamily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"F
LT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (JakA) family","T
ype XIII RTKs: Ephrin receptor family","HH498 subfamily","MLK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Immune System","Extracellular matrix organization","Signal Transduction","Vesicle-mediated transport",Metabolism,"Metabolism of proteins","Cell Cycle","Transport of small molecules","Develop
mental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System","Infectious disease","Innate Immune System","Diseases of signal transduction b
y growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Membrane Trafficking","Intracellular signaling by second messengers"
,"Reversible hydration of carbon dioxide","Biological oxidations","Metabolism of lipids",Translation,Mitotic,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Nervous system dev
elopment","MAPK family signaling cascades","RNA Polymerase II Transcription","Signaling by GPCR","Cellular responses to stress","Abacavir transport and metabolism","DNA Double-Strand Break Repair","SL
C-mediated transmembrane transport","Transmission across Chemical Synapses","SARS-CoV Infections","Toll-like Receptor Cascades","HIV Infection","Signaling by PDGFR in disease","Signaling by NTRKs","Le
ishmania infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","tRNA Aminoacylation","Signaling by VEGF","M Phase","Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G2-G2/M phases","Axon guidance","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Metabolism of steroids","MAPK1/MAPK3 signaling","Generic Transcription Pathway","GPCR downstream signalling","Cellular response to hypoxia","Abacavir transmem
brane transport","Signaling by Interleukins","Signaling by Insulin receptor","Homology Directed Repair","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter c
learance","GPCR ligand binding","Signaling by FGFR in disease","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Signa
ling by NTRK1 (TRKA)","Parasite infection","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network
","PPARA activates gene expression","Cytosolic tRNA aminoacylation","VEGFA-VEGFR2 Pathway","Mitotic Metaphase and Anaphase","PTEN Regulation","Interferon alpha/beta signaling","G2/M Transition","EPH-E
phrin signaling","Biosynthesis of DHA-derived SPMs","Signaling by ROBO receptors","Bile acid and bile salt metabolism","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","G alpha (q) signa
lling events","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Insulin receptor
 signalling cascade","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Serotonin clearanc
e from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR1 in disease","Translation of structural proteins","MyD88 cascade ini
tiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Imatinib-resistant PDGFR mutants","Signalling to ERKs","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","Mitotic Anaphase","Regulation of PTEN
 stability and activity","Regulation of IFNA signaling","Centrosome maturation","EPHA-mediated growth cone collapse","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Synthesis of bile 
acids and bile salts","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR sig
naling","Recycling of bile acids and salts","Interleukin-12 signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration",
"HDR through Single Strand Annealing (SSA)","Organic cation transport",Eicosanoids,"Amine ligand-binding receptors","FGFR1 mutant receptor activation","Maturation of spike protein","MAP kinase activat
ion","Nef and signal transduction","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nuclear Envelope (NE) Reassembly","CD163 mediating an anti-inflammatory response","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Biosynthesis of maresin-like SPMs","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Negative feedback regulation of MAPK pathway","EGFR Transactivation by 
Gastrin","Regulation of TP53 Activity through Acetylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Replication of the SARS-CoV-1 genome","S
eparation of Sister Chromatids","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Signaling by cytosolic FGFR1 fusion mutants","MAPK targets/ Nuclear events mediated by 
MAP kinases","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK ac
tivation","p38MAPK events","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,CSF1R,DDR1,KIT,NTRK1,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Imatinib,152459-95-5,152459955,STI571,Glivec,"Imatinib (STI571)",sti-571,sti571,"Imatinib free base","Cgp 57148","STI 571",UNII-BKJ8M8G5HI,UNIIBKJ8M8G5HI,"Imatinib Methansulfonate",CGP-57148,CGP57148
,"152459-95-5 (free base)","152459955 (free base)",BKJ8M8G5HI,CHEMBL941,CHEBI:45783,NSC743414,"Imatinib (INN:BAN",T6230,743414,S2475,Prestw-1290,"NSC 743414",imatinib,Imatinib(STI571),IMATINIB,"Imatin
ib mesylate"}

> <pdid>
PD001319

> <targets>
{c-Kit,KIT,ABL,VEGFR-PDGFR,PDGFR}

> <classes>
{"Tyrosine kinase inhibitor"}

> <pubchem_cids>
{5291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    6.7075   -4.4318    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    8.8145   -2.9122    0.0000 O   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18682

> <plate>
PLATE 007

> <well>
L6

> <supplier_cmpd_name>
VGX-1027

> <ctcr_id>
7873

> <supplier_cmpd_id>
T1813

> <smiles>
OC(=O)CC1CC(=NO1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TLR4}

> <broad_moa>
{"tumor necrosis factor receptor antagonist"}

> <synonyms>
{GX102,VGX-1027,VGX1027,6501-72-0,6501720,"GIT 27","4,5-DIHYDRO-3-PHENYL-5-ISOXAZOLEACETIC ACID","4,5DIHYDRO3PHENYL5ISOXAZOLEACETIC ACID",git-27,git27,"2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic A
cid","2(3phenyl4,5dihydro1,2oxazol5yl)acetic Acid","2-(3-phenyl-4,5-dihydroisoxazol-5-yl)acetic acid","2(3phenyl4,5dihydroisoxazol5yl)acetic acid","4,5-Dihydro-3-phenyl-5-isoxazoleaceticacid","4,5Dihy
dro3phenyl5isoxazoleaceticacid","VGX 1027",MFCD,T1813,S7515}

> <pdid>
PD010288

> <targets>
{Interleukin Related,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{10798271}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9075   -3.7444    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  1  0
 15 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18683

> <plate>
PLATE 007

> <well>
L7

> <supplier_cmpd_name>
Trapidil

> <ctcr_id>
3751

> <supplier_cmpd_id>
T0080

> <smiles>
CCN(CC)c1cc(C)nc2ncnn12

> <pd_targets>
{MAPK1,LMNA,CYP1A2,PDGFRB,PDE10A,PDE11A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 1","CMGC protein kinase group","Cytochrome P450 family 1A","TK protein kinase group","CMGC protein kin
ase MAPK family","Cytochrome P450 1A1","Tyrosine protein kinase PDGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Receptor kinases","Mitogen-activated protein kinases (M
AP kinases)","TK: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,"Signal Transduction","Innate Immune System",Mitotic,"Biological oxidations","Intracellular signaling by second messengers","Toll-like Receptor Cascades","M Ph
ase","Phase I - Functionalization of compounds","PIP3 activates AKT signaling","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Ne
gative regulation of the PI3K/AKT network","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MAP kinase activation","Nuclear
 Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","
ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDGFRA}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{trapidil,15421-84-8,15421848,Rocornal,Trapymin,Avantrin,Trapymine,"N,N-diethyl-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-7-amine","N,Ndiethyl5methyl(1,2,4)triazolo(1,5a)pyrimidin7amine","AR 12008",UNI
I-EYG5Y6355E,UNIIEYG5Y6355E,AR-12008,AR12008,"(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-","(1,2,4)Triazolo(1,5a)pyrimidin7amine, N,Ndiethyl5methyl",7-Diethylamino-5-methyl-,7Diethy
lamino5methyl,T0080,Prestw-1012,Trapidil}

> <pdid>
PD008972

> <targets>
{PDGFR}

> <classes>
{}

> <pubchem_cids>
{5531}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 69 76  0  0  1  0            999 V2000
    2.4885    1.5197    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8979   -0.6634    0.0000 O   0  0
    5.1586    0.1494    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  2  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
  -10.3735   -4.5317    0.0000 C   0  0
   -9.0568   -2.2701    0.0000 C   0  0
  -10.3170   -1.4565    0.0000 O   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
  -10.3945   -5.9978    0.0000 O   0  0
  -11.6932   -5.2456    0.0000 C   0  0  2  0  0  0
  -11.6881   -3.7455    0.0000 O   0  0
  -12.9846   -2.9910    0.0000 C   0  0
  -14.2862   -3.7365    0.0000 C   0  0  1  0  0  0
  -15.5818   -2.9790    0.0000 O   0  0
  -15.5745   -1.4782    0.0000 C   0  0  2  0  0  0
  -14.2703   -0.7371    0.0000 O   0  0
  -14.2599    0.7629    0.0000 C   0  0  2  0  0  0
  -12.9535    1.5016    0.0000 C   0  0
  -11.6608    0.7409    0.0000 O   0  0
  -15.5538    1.5218    0.0000 C   0  0  1  0  0  0
  -15.5434    3.0218    0.0000 O   0  0
  -16.8579    0.7808    0.0000 C   0  0  2  0  0  0
  -18.1518    1.5398    0.0000 O   0  0
  -16.8683   -0.7191    0.0000 C   0  0  1  0  0  0
  -18.1725   -1.4601    0.0000 O   0  0
  -14.2914   -5.2365    0.0000 C   0  0  2  0  0  0
  -15.5930   -5.9821    0.0000 O   0  0
  -12.9949   -5.9910    0.0000 C   0  0  1  0  0  0
  -13.0001   -7.4910    0.0000 O   0  0
   -7.7942   -6.0000    0.0000 C   0  0  1  0  0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -1.2983    5.2458    0.0000 C   0  0
   -0.0009    4.4930    0.0000 O   0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -3.8975    6.7501    0.0000 O   0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -6.4967    5.2520    0.0000 O   0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -6.4990    2.2521    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  6
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
 32 45  1  0
 45 46  1  1
 45 47  1  0
 47 29  1  0
 47 48  1  6
 27 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 22  1  0
 52 17  1  0
 52 53  1  6
 14 54  1  0
 54  9  1  0
 54 55  1  1
 55  5  1  0
  9 56  1  6
 56 57  2  0
 56 58  1  0
 59 58  1  1
 59 60  1  0
 60 61  1  0
 61 62  1  1
 62 63  1  0
 61 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  1  1
 66 68  1  0
 68 59  1  0
 68 69  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18684

> <plate>
PLATE 007

> <well>
L8

> <supplier_cmpd_name>
Esculentoside H

> <ctcr_id>
12428

> <supplier_cmpd_id>
T3S1641

> <smiles>
O=C(OC)[C@@]6(C)CC[C@@]7(CC[C@]5(C)C(=CC[C@H]4[C@@]5(C)CC[C@H]3[C@](C)(CO)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@]34C)[C@@H]7C6)C(=O)O[C@@H]8O
[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Esculentoside H",66656-92-6,66656926,HY-N2205,HYN2205,AKOS037515095,ZINC253667724,CS-0019511,CS0019511,T3S1641}

> <pdid>
PD087631

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{101920412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  2  0
 37 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18685

> <plate>
PLATE 007

> <well>
L9

> <supplier_cmpd_name>
Imatinib Mesylate

> <ctcr_id>
1820

> <supplier_cmpd_id>
T1621

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <pd_targets>
{S,MAPK10,FYN,CLK1,CLK4,MAPK8,PDGFRA,DDR1,BRAF,ABL1,BCR,PDGFRB,FGR,GAK,LCK,MELK,KIT,SYK,CA7,NQO2,CDK19,KARS1,KDR,LMNA,FRK,TYK2,CA12,CA2,PLK2,PLK4,CA13,CA15,IRAK1,EPHA8,CYP3A4,ABL2,MAPK9,SRC,ABCB11,STK
17A,RAF1,DDR2,TNNI3K,MAP3K20,LYN,CSF1R,EGFR,MAPK14,CA9,CA4,CA5B,PIP4K2C,BLK,CA3,CA14,ALB,ABCB1,CA6,CA1,FLT3,CA5A,HIPK4,MAPK11,MAPK12,MAPK13,REP,RORC,TAOK1,RAD52,HRH2,SLC47A2,SLC22A3,ABCG2,SLC6A4,TBXAS
1,SLC47A1,SLC22A2,HTR2A,RET,NTRK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Transcription factor","Membrane receptor",Kinase,Protease,Lyase,Oxidoreductase,"Cytochrome P450","Primary active transporter",Transferas
e,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 5","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group
","Atypical protein kinase group","Cysteine protease CA clan","Other protein kinase group","CAMK protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Nuclear hormone receptor subfamily 
1 group F","STE protein kinase group","Monoamine receptor","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC06 
neurotransmitter transporter family","Cytochrome P450 family 5A","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase DDR family","TKL protein kinase RAF family","Atypical protein kinase BCR family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","Other protein kin
ase NAK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase CDK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","O
ther protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Cytochrome P450 3A4","CAMK protein kinase DAPK family","TKL protein kinase MLK family","Tyrosine 
protein kinase EGFR family","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 1 group F member 3","STE protein kinase STE20 family","Histamine receptor","Cytochrome P450 5A1","Sero
tonin receptor","Tyrosine protein kinase Trk family","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK8 subfamily","Other
 protein kinase PLK2","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase TAO subfamily
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Carbonic anhydrases","Cytochrome P450","ATP-binding cassette transporter 
family","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK:
 Calcium/calmodulin-dependent protein kinases","CYP3 family","ABCB subfamily","Lipid modifying kinases","1F. Retinoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 
kinases","Histamine receptors","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC6 neurotransmitter transporter 
family",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","CLK family","TKL: T
yrosine kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-ph
osphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Organic cation transporters (OCT)","Monoamine transporter subfamily","BCR famil
y","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","RAF family","Numb-associated kinase (NAK) family","MELK subfamily","CDK8 subfamily","Polo-like kinase (PL
K) family","Interleukin-1 receptor-associated kinase (IRAK) family","Mixed Lineage Kinase (MLK) family","p38 subfamily","HIPK subfamily","TAO subfamily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"F
LT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (JakA) family","T
ype XIII RTKs: Ephrin receptor family","HH498 subfamily","MLK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Immune System","Extracellular matrix organization","Signal Transduction","Vesicle-mediated transport",Metabolism,"Metabolism of proteins","Cell Cycle","Transport of small molecules","Develop
mental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System","Infectious disease","Innate Immune System","Diseases of signal transduction b
y growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Membrane Trafficking","Intracellular signaling by second messengers"
,"Reversible hydration of carbon dioxide","Biological oxidations","Metabolism of lipids",Translation,Mitotic,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Nervous system dev
elopment","MAPK family signaling cascades","RNA Polymerase II Transcription","Signaling by GPCR","Cellular responses to stress","Abacavir transport and metabolism","DNA Double-Strand Break Repair","SL
C-mediated transmembrane transport","Transmission across Chemical Synapses","SARS-CoV Infections","Toll-like Receptor Cascades","HIV Infection","Signaling by PDGFR in disease","Signaling by NTRKs","Le
ishmania infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","tRNA Aminoacylation","Signaling by VEGF","M Phase","Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G2-G2/M phases","Axon guidance","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Metabolism of steroids","MAPK1/MAPK3 signaling","Generic Transcription Pathway","GPCR downstream signalling","Cellular response to hypoxia","Abacavir transmem
brane transport","Signaling by Interleukins","Signaling by Insulin receptor","Homology Directed Repair","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter c
learance","GPCR ligand binding","Signaling by FGFR in disease","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Signa
ling by NTRK1 (TRKA)","Parasite infection","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network
","PPARA activates gene expression","Cytosolic tRNA aminoacylation","VEGFA-VEGFR2 Pathway","Mitotic Metaphase and Anaphase","PTEN Regulation","Interferon alpha/beta signaling","G2/M Transition","EPH-E
phrin signaling","Biosynthesis of DHA-derived SPMs","Signaling by ROBO receptors","Bile acid and bile salt metabolism","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","G alpha (q) signa
lling events","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Insulin receptor
 signalling cascade","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Serotonin clearanc
e from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR1 in disease","Translation of structural proteins","MyD88 cascade ini
tiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Imatinib-resistant PDGFR mutants","Signalling to ERKs","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","Mitotic Anaphase","Regulation of PTEN
 stability and activity","Regulation of IFNA signaling","Centrosome maturation","EPHA-mediated growth cone collapse","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Synthesis of bile 
acids and bile salts","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR sig
naling","Recycling of bile acids and salts","Interleukin-12 signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration",
"HDR through Single Strand Annealing (SSA)","Organic cation transport",Eicosanoids,"Amine ligand-binding receptors","FGFR1 mutant receptor activation","Maturation of spike protein","MAP kinase activat
ion","Nef and signal transduction","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nuclear Envelope (NE) Reassembly","CD163 mediating an anti-inflammatory response","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Biosynthesis of maresin-like SPMs","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Negative feedback regulation of MAPK pathway","EGFR Transactivation by 
Gastrin","Regulation of TP53 Activity through Acetylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Replication of the SARS-CoV-1 genome","S
eparation of Sister Chromatids","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Signaling by cytosolic FGFR1 fusion mutants","MAPK targets/ Nuclear events mediated by 
MAP kinases","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK ac
tivation","p38MAPK events","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,CSF1R,DDR1,KIT,NTRK1,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Imatinib,152459-95-5,152459955,STI571,Glivec,"Imatinib (STI571)",sti-571,sti571,"Imatinib free base","Cgp 57148","STI 571",UNII-BKJ8M8G5HI,UNIIBKJ8M8G5HI,"Imatinib Methansulfonate",CGP-57148,CGP57148
,"152459-95-5 (free base)","152459955 (free base)",BKJ8M8G5HI,CHEMBL941,CHEBI:45783,NSC743414,"Imatinib (INN:BAN",T6230,743414,S2475,Prestw-1290,"NSC 743414",imatinib,Imatinib(STI571),IMATINIB,"Imatin
ib mesylate"}

> <pdid>
PD001319

> <targets>
{c-Kit,KIT,ABL,VEGFR-PDGFR,PDGFR}

> <classes>
{"Tyrosine kinase inhibitor"}

> <pubchem_cids>
{5291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18686

> <plate>
PLATE 007

> <well>
L10

> <supplier_cmpd_name>
Cordycepin

> <ctcr_id>
3951

> <supplier_cmpd_id>
T2993

> <smiles>
Nc1ncnc2n(cnc12)C3OC(CO)CC3O

> <pd_targets>
{RORC,ALOX15,TIM23,NS5B,ADORA1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3",Enzyme,Oxidored
uctase,"Unclassified protein","Membrane receptor",Transferase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine rece
ptor"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,"Eicosanoid turnover",Lipoxygenases,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration",Metaboli
sm,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and re
solvins",Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Nu
cleotide-like (purinergic) receptors","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{3-Deoxyadenosine,3Deoxyadenosine,NSC63984,"ADENOSINE, 3'-DEOXY-","ADENOSINE, 3'DEOXY",CHEMBL42814,MLS003389401,NSC401022,2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol,2(6aminopurin9yl)5(hydroxym
ethyl)oxolan3ol,9-(.beta.-D-3'-Deoxyribofuranosyl)adenine,9(.beta.D3'Deoxyribofuranosyl)adenine,".beta.-D-erythro-Pentofuranoside, adenine-9 3-deoxy-",".beta.DerythroPentofuranoside, adenine9 3deoxy",
9H-Purine,9HPurine,6-,6,T2993,"NSC 63984",Cordycepin}

> <pdid>
PD006989

> <targets>
{Antibiotic,Autophagy,Bacterial,MMP}

> <classes>
{Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{248010}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
   11.8252   -1.8845    0.0000 C   0  0
   10.8251   -0.7666    0.0000 C   0  0
   10.1194    0.4833    0.0000 C   0  0
   11.4581    1.1599    0.0000 O   0  0
   12.1347   -0.1789    0.0000 C   0  0
    9.3560   -1.0736    0.0000 C   0  0
    8.3549    0.0446    0.0000 O   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -2.5909   -7.5009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
 24 32  1  0
 32 20  1  0
 32 33  2  0
 33 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18687

> <plate>
PLATE 007

> <well>
L11

> <supplier_cmpd_name>
Crenolanib

> <ctcr_id>
6853

> <supplier_cmpd_id>
T2677

> <smiles>
CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4

> <pd_targets>
{FLT3,CSF1R,KIT,PDGFRB,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors 
and second messengers","Intracellular signaling by second messengers","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by KIT in disease","PIP3 activates AKT signaling","Sign
aling by PDGFR in disease","Insulin receptor signalling cascade","Transcriptional Regulation by VENTX","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Drug resistance o
f PDGFR mutants","IRS-mediated signalling","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","PI3K Cascade"}

> <broad_targets>
{CSF1R,FLT3,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{"RENOLANIB (CP 868596",Crenolanib,670220-88-9,670220889,"670220 88 9","Crenolanib (CP-868596)","Crenolanib (CP868596)","Crenolanib (CP 868596)",CP-868596,CP868596,"CP 868596",ARO-002,ARO002,"ARO 002"
,UNII-LQF7I567TQ,UNIILQF7I567TQ,"UNII LQF7I567TQ","CP-868,596","CP868,596","CP 868,596","Crenolanib (USAN)",LQF7I567TQ,CP868569,"CP-868596 (Crenolanib)","CP868596 (Crenolanib)","CP 868596 (Crenolanib)
",MFCD21609260,"Crenolanib (USAN:INN)",cr,T2677,S2730}

> <pdid>
PD010692

> <targets>
{PDGFR,Autophagy,FLT3}

> <classes>
{Protein Tyrosine Kinase,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10366136}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 11 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18688

> <plate>
PLATE 007

> <well>
L12

> <supplier_cmpd_name>
Atractylenolide I

> <ctcr_id>
12429

> <supplier_cmpd_id>
T5S0167

> <smiles>
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{SCHEMBL18827263,FT-0686575,FT0686575,T5S0167,"Atractylenolide I"}

> <pdid>
PD012039

> <targets>
{TNF-¦Á,IL-6,JAK,STAT,Toll-like Receptor (TLR)}

> <classes>
{Apoptosis,Immunology/Inflammation,Epigenetics,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{14448072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 N   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -9.0792    9.7471    0.0000 C   0  0
   -9.0982    0.7427    0.0000 C   0  0
   -9.0991   -0.7573    0.0000 F   0  0
  -10.3970    1.4931    0.0000 F   0  0
  -10.3976   -0.0067    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
   -0.0140    5.9954    0.0000 C   0  0
   -0.0217    7.4954    0.0000 C   0  0
   -1.3245    8.2388    0.0000 N   0  0
   -2.6197    7.4823    0.0000 C   0  0
   -2.6122    5.9823    0.0000 C   0  0
   -1.3094    5.2389    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18689

> <plate>
PLATE 007

> <well>
L13

> <supplier_cmpd_name>
Flumatinib

> <ctcr_id>
12430

> <supplier_cmpd_id>
T4320

> <smiles>
CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

> <pd_targets>
{PDGFRB,ABL1,KIT,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR famil
y"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)
","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","PIP3 activates AK
T signaling","Leishmania infection","Signaling by KIT in disease","Signaling by FGFR in disease","Negative regulation of the PI3K/AKT network","Parasite infection","Drug resistance of KIT mutants","Si
gnaling by FGFR1 in disease",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","FCGR3A-mediated phagocytos
is","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABL1,PDGFRB}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{"895519-90-1 (free base)","895519901 (free base)",Flumatinib,895519-90-1,895519901,HH-GV678,HHGV678,"Flumatinib free base",UNII-R4009Y24AI,UNIIR4009Y24AI,HHGV-678,R4009Y24AI,HH-GV-678,GTPL9913,SCHEMB
L4883843,CHEMBL3545413,DTXSID60237779,BCP23797,EX-A3572,EXA3572,BDBM50529313,ZINC68244727,CS-5550,CS5550,DB11,T4320}

> <pdid>
PD052371

> <targets>
{c-Abl,PDGFR¦Â,c-Kit,Bcr-Abl,PDGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46848036}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18690

> <plate>
PLATE 007

> <well>
L14

> <supplier_cmpd_name>
Linalool

> <ctcr_id>
1021

> <supplier_cmpd_id>
T2S2264

> <smiles>
CC(C)=CCC[C@@](C)(O)C=C

> <pd_targets>
{ALOX15,AMPC,TRPM8}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Hydrolase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases,"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{(-)-Linalool,()Linalool,126-91-0,126910,L-Linalool,LLinalool,"(R)-3,7-dimethylocta-1,6-dien-3-ol","(R)3,7dimethylocta1,6dien3ol",(3R)-Linalool,(3R)Linalool,(R)-(-)-Linalool,(R)()Linalool,"1,6-Octadie
n-3-ol, 3,7-dimethyl-, (3R)-","1,6Octadien3ol, 3,7dimethyl, (3R)","(R)-3,7-Dimethyl-1,6-octadien-3-ol","(R)3,7Dimethyl1,6octadien3ol",(R)-linalool,(R)linalool,UNII-3U21E3V8I2,UNII3U21E3V8I2,CHEBI:28,(
3R)-3,(3R)3,7-dimethylocta,7dimethylocta,T2S2264,1501212,Linalool,"LINALOOL (+)"}

> <pdid>
PD001445

> <targets>
{Apoptosis,Endogenous Metabolite,iGluR}

> <classes>
{Apoptosis,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{443158}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
   15.5920   -3.0392    0.0000 F   0  0
   14.2902   -3.7842    0.0000 C   0  0
   14.2845   -5.2842    0.0000 C   0  0
   12.9826   -6.0293    0.0000 C   0  0
   11.6864   -5.2743    0.0000 C   0  0
   11.6921   -3.7744    0.0000 C   0  0
   12.9940   -3.0293    0.0000 C   0  0
   10.3838   -6.0198    0.0000 C   0  0  2  0  0  0
   10.3786   -7.5198    0.0000 C   0  0
   10.3890   -4.5198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 N   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 N   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0145   -4.6748    0.0000 C   0  0
   -4.2107   -6.1619    0.0000 N   0  0
   -5.5291   -6.8773    0.0000 C   0  0
   -2.8569   -6.8080    0.0000 N   0  0
   -1.8241   -5.7201    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 27  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18691

> <plate>
PLATE 007

> <well>
L15

> <supplier_cmpd_name>
Avapritinib

> <ctcr_id>
12431

> <supplier_cmpd_id>
T5109

> <smiles>
Fc1ccc(cc1)[C@](C)(N)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cn(C)nc6

> <pd_targets>
{KIT,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by KIT in disease","Signaling by PDGFR in disease","Drug resistance of KIT mutants","Drug resista
nce of PDGFR mutants","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants"}

> <broad_targets>
{}

> <broad_moa>
{"KIT inhibitor"}

> <synonyms>
{Avapritinib,BLU-285,BLU285,1703793-34-3,1703793343,UNII-513P80B4YJ,UNII513P80B4YJ,513P80B4YJ,"Avapritinib (BLU-285)","Avapritinib (BLU285)",Ayvakit,Ayvakyt,MFCD31544325,"Avapritinib (INN)","Ayvakit (
TN)","Avapritinib (USAN/INN)","BLU-285 (Avapritinib)","BLU285 (Avapritinib)",CHEMBL4204794,SCHEMBL16652297,GTPL10368,T5109}

> <pdid>
PD076303

> <targets>
{"PDGFR? D842V",PDGFR¦Á,"c-Kit (D816V)"}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{118023034}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.1583   -9.7884    0.0000 C   0  0
    0.6960   -8.3614    0.0000 C   0  0
   -0.7710   -8.0483    0.0000 C   0  0
   -1.2333   -6.6213    0.0000 C   0  0
   -0.2287   -5.5075    0.0000 C   0  0
    1.2383   -5.8206    0.0000 C   0  0
    1.7006   -7.2475    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -2.1584   -3.7671    0.0000 O   0  0
   -1.6957   -5.1937    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18692

> <plate>
PLATE 007

> <well>
L16

> <supplier_cmpd_name>
ML130

> <ctcr_id>
6932

> <supplier_cmpd_id>
T6591

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)n2c(N)nc3ccccc23

> <pd_targets>
{NOD1,GPR35,GAA,RORC,NOD2,CXCL8,TNF}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,"Transcription factor","Secreted protein","Family A G protein-coupled receptor",Hydrolase,"Nuclear receptor","Small molecule receptor (family A GPCR)
","Nuclear hormone receptor subfamily 1","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group F","Kynurenic acid receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.2.1.- Glycosidases","Nuclear hormone receptors","Pattern recognition receptors","Orphan and other 7TM receptors","1F. Retinoic
 acid-related orphans","NOD-like receptor family","Class A Orphans"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Gene expression (Transcription)","Innate Immune System","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","Cytokine Signali
ng in Immune system","Toll-like Receptor Cascades","GPCR ligand binding","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Signaling by Interleukins","Toll Like Receptor 5 (TLR5) 
Cascade","Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Transcriptional regulation by RUNX3","Interleukin-10 signaling","MyD88 cascade initiated on plasma membrane","Glycogen stor
age disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MAP kinase activation","Chemokine receptors bind chemokines","activated TAK1 mediate
s p38 MAPK activation"}

> <broad_targets>
{}

> <broad_moa>
{"NOD1 inhibitor"}

> <synonyms>
{"L130 (NODINITIB1",Nodinitib-1,Nodinitib1,ML130,799264-47-4,799264474,Noditinib-1,Noditinib1,"ML130 (Nodinitib-1)","ML130 (Nodinitib1)",1-(4-methylphenyl)sulfonylbenzimidazol-2-amine,1(4methylphenyl)
sulfonylbenzimidazol2amine,ML-130,1-Tosyl-1H-benzo(d)imidazol-2-amine,1Tosyl1Hbenzo(d)imidazol2amine,ML130;CID-1088438,ML130;CID1088438,MLS001201458,1-(Toluene-4-sulfonyl)-1H-benzoimidazol-2-ylamin,1(
Toluene4sulfonyl)1Hbenzoimidazol2ylamin,T6591,S2863}

> <pdid>
PD010248

> <targets>
{NOD1}

> <classes>
{NF-?B}

> <pubchem_cids>
{1088438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18693

> <plate>
PLATE 007

> <well>
L17

> <supplier_cmpd_name>
4-Aminobutyric acid

> <ctcr_id>
5890

> <supplier_cmpd_id>
T0508

> <smiles>
NCCCC(O)=O

> <pd_targets>
{GABBR1,GABBR2,SLC6A1,SLC6A11,SLC6A12,SLC6A13,GABRA2,GABRR1,GABRR3,GABRA3,CYP1A2,GABRB2,GABRG2,GABRA1,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA,BLM,NPSR1,KCTD12,KCT
D16,KCTD8,THRB,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,GABRR2,HCAR1,SLC52A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor","Electrochemical transporter","Ligand-
gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,"Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","GABA-A receptor","C
ytochrome P450 family 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Histone deacetylase","Neurotransmitter receptor (family C GPCR)","SLC06 neurotransmitter transporter
 family","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","HDAC class I","GABA-B receptor","Cytochrome P450 1A1","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","GABA<sub>B<
/sub> receptors","GABA<sub>A</sub> receptors","SLC6 neurotransmitter transporter family","CYP1 family","Neuropeptide S receptor","1A. Thyroid hormone receptors","GABA transporter subfamily","Hydroxyca
rboxylic acid receptors","SLC52 family of riboflavin transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair",Disease,"Metabolism of proteins","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"DNA Double-Strand Break Repair","Infec
tious disease","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter release cycle","Phase I - Functionalization of compounds","
M Phase","Homology Directed Repair","Leishmania infection",SUMOylation,"GABA receptor activation","GABA synthesis",release,"reuptake and degradation","Cytochrome P450 - arranged by substrate type","Mi
totic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Reupt
ake of GABA","GABA B receptor activation",Xenobiotics,"Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation 
of intracellular receptors","Activation of GABAB receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exc
hange","ADORA2B mediated anti-inflammatory cytokines production","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic ph
ase of homologous DNA pairing and strand exchange","Signal Transduction","Signaling by GPCR","Metabolism of vitamins and cofactors","GPCR ligand binding","Metabolism of water-soluble vitamins and cofa
ctors","Class A/1 (Rhodopsin-like receptors)","Vitamin B2 (riboflavin) metabolism","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA5,GABRB2,GABRG2,GATM,KCTD12,KCTD16,KCTD8,SLC6A1}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{"AMMAAMINOBUTYRIC ACI","4-aminobutyric acid","4aminobutyric acid","4-Aminobutanoic acid","4Aminobutanoic acid","gamma-aminobutyric acid","gammaaminobutyric acid",GABA,56-12-2,56122,"Piperidic acid","
Piperidinic acid",Aminalon,"butanoic acid, 4-amino-","butanoic acid, 4amino",Gaballon,Gammalon,Mielogen,Gammalone,Mielomade,Gamarex,Gammasol,Gammar,Rea,T0508,1500678,"4-Aminobutyric acid","gamma-AMINO
BUTYRIC ACID"}

> <pdid>
PD002827

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{119,6992099}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0  1  0  0  0
   -6.4915    5.2570    0.0000 C   0  0  1  0  0  0
   -7.7905    6.0070    0.0000 C   0  0  2  0  0  0
   -9.0896    5.2570    0.0000 C   0  0  1  0  0  0
   -9.0896    3.7570    0.0000 C   0  0  2  0  0  0
   -7.7906    3.0070    0.0000 O   0  0
  -10.3909    3.0093    0.0000 C   0  0
  -11.6889    3.7612    0.0000 O   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -5.1924    6.0070    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  1  0
 25 30  1  1
 24 31  1  6
 23 32  1  1
  2 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18694

> <plate>
PLATE 007

> <well>
L18

> <supplier_cmpd_name>
Cimifugin beta-D-glucopyranoside

> <ctcr_id>
11964

> <supplier_cmpd_id>
T3805

> <smiles>
CC(C)([C@@H]1Cc2c(O1)cc1c(c2OC)c(=O)cc(o1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RIMOGLUCOSYLCIMIFUGI,Prim-O-glucosylcimifugin,PrimOglucosylcimifugin,80681-45-4,80681454,"Cimifugin 7-glucoside","Cimifugin 7glucoside",CIMIFUGINBETA-D-GLUCOPYRANOSIDE,CIMIFUGINBETADGLUCOPYRANOSIDE,"
prim-O-glucosyl cimifugin","primOglucosyl cimifugin",prim-O-b-D-Glucosylcimifugin,primObDGlucosylcimifugin,MLS002472946,CHEMBL1734606,DTXSID90554764,HMS2196A10,HY-N0635,HYN0635,C22H28O11,MFCD09037,T38
05,"Cimifugin beta-D-glucopyranoside"}

> <pdid>
PD065217

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{14034912}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    7.6972   -1.8789    0.0000 Cl  0  0
    5.1965   -1.5117    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18695

> <plate>
PLATE 007

> <well>
L19

> <supplier_cmpd_name>
Phenibut

> <ctcr_id>
12432

> <supplier_cmpd_id>
T2990

> <smiles>
Cl.NCC(CC(=O)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GABBR1,GABBR2}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{3060-41-1,3060411,"4-Amino-3-phenylbutyric acid hydrochloride","4Amino3phenylbutyric acid hydrochloride","4-Amino-3-phenylbutanoic acid hydrochloride","4Amino3phenylbutanoic acid hydrochloride","4-Am
ino-3-phenylbutyric acid HCl","4Amino3phenylbutyric acid HCl","4-Amino-3-phenyl-butyric acid hydrochloride",MFCD00075860,"Benzenepropanoic acid",beta-(aminomethyl)-,beta(aminomethyl),hydroc,T2990,Phen
ibut}

> <pdid>
PD071922

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{11499499}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 11  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18696

> <plate>
PLATE 007

> <well>
L20

> <supplier_cmpd_name>
Roquinimex

> <ctcr_id>
12433

> <supplier_cmpd_id>
T4412

> <smiles>
CN(c1ccccc1)C(=O)C3=C(O)c2ccccc2N(C)C3=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{ROQUINIMEX,Linomide,84088-42-6,84088426,"FCF 89","LS 2616",LS-2616,LS2616,"4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide","4hydroxyN,1dimethyl2oxoNphenyl1,2dihydroquinoline
3carboxamide",UNII-372T2944C0,UNII372T2944C0,FCF-89,FCF89,NCGC00025172-01,NCGC0002517201,372T2944C0,DSSTox_CID_25680,DSSToxCID25680,DSSTox-CID-25680,"DSSTox CID 25680",DSSTox_RID_81054,DSSToxRID81054,
DSSTox-RID-81054,"DSSTox RID 81054",DSSTox_GSID_45680,DSSToxGSID45680,DSSTox-GSID-45680,"DSSTox GSID 45680",Roquinim,T4412,Roquinimex}

> <pdid>
PD013761

> <targets>
{TNF}

> <classes>
{Apoptosis}

> <pubchem_cids>
{54676478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18697

> <plate>
PLATE 007

> <well>
L21

> <supplier_cmpd_name>
Baclofen

> <ctcr_id>
5856

> <supplier_cmpd_id>
T1065

> <smiles>
NCC(CC(O)=O)c1ccc(Cl)cc1

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8,NFKB1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,BLM,LMNA,CYP3A4,CYP2C9,CYP2D6,CYP2C19,CYP1A2,KMT2A,
MEN1,TSHR,THRB}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Ion channel",Enzyme,"Other nuclear protein","Family C G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor 
(family C GPCR)","GABA-A receptor","Cytochrome P450 family 3","Neurotransmitter receptor (family C GPCR)","Cytochrome P450 family 3A","GABA-B receptor","Cytochrome P450 3A4","Cytochrome P450 family 2"
,"Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1"
,"Epigenetic regulator","Transcription factor",Reader,"Family A G protein-coupled receptor","Nuclear receptor",Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Gl
ycohormone receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","GABA<sub>B</sub> receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","Nuclear hormone receptors","Glycopr
otein hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Immune System","DNA Repair","Cell Cycle",Metabolism,"Neuronal System","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Transmission across Chemi
cal Synapses","Signaling by Interleukins","Homology Directed Repair","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","GABA receptor a
ctivation","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresins","GABA B receptor activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation
","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Activation of GABAB receptors","Presynaptic phase of homologous DNA pairing and s
trand exchange","Initiation of Nuclear Envelope (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Biological oxidations","Phase I - Functionalization of compound
s","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Disease,"Metabolism of proteins","Infectious disease
","Post-translational protein modification","Leishmania infection",SUMOylation,"Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Anti-inflammatory response favouri
ng Leishmania parasite infection","SUMOylation of intracellular receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{RESTW8,baclofen,1134-47-0,1134470,Lioresal,"4-Amino-3-(4-chlorophenyl)butanoic acid","4Amino3(4chlorophenyl)butanoic acid",Baclon,DL-Baclofen,DLBaclofen,Kemstro,(+-)-Baclofen,(+)Baclofen,Gabalon,"4-A
mino-3-(4-chlorophenyl)butyric acid","4Amino3(4chlorophenyl)butyric acid",Baclofene,Baclofeno,Baclofenum,beta-(4-Chlorophenyl)gaba,beta(4Chlorophenyl)gaba,(RS)-BACLOFEN,(RS)BACLOFEN,"Ciba 34",647-B,64
7B,T1065,T6355,1500135,Prestw-85,Baclofen,(R)-baclofen,BACLOFEN,"Baclofen (R,S)"}

> <pdid>
PD002799

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{2284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 20  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 P   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  5
    3.9000    0.7500    0.0000 P   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  5
    2.6000   -1.5000    0.0000 Cl  0  0
    1.3011   -0.7502    0.0000 Cl  0  0
   27.8999    0.3750    0.0000 O   0  0
   25.3999    0.3750    0.0000 Na  0  3
   10.2999    0.0000    0.0000 C   0  0
    9.0000    0.7500    0.0000 P   0  0
    7.7007    0.0004    0.0000 O   0  0
    9.0000    2.2500    0.0000 O   0  0
    7.7010    1.5002    0.0000 O   0  5
   11.5999    0.7500    0.0000 P   0  0
   12.8992    0.0004    0.0000 O   0  0
   11.5999    2.2500    0.0000 O   0  0
   12.8988    1.5002    0.0000 O   0  5
   10.2999   -1.5000    0.0000 Cl  0  0
    9.0010   -0.7502    0.0000 Cl  0  0
   22.8999    0.3750    0.0000 O   0  0
   20.3999    0.3750    0.0000 Na  0  3
   17.8999    0.3750    0.0000 O   0  0
   15.3999    0.3750    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 14 23  1  0
 14 24  1  0
M  CHG  6   5  -1   9  -1  13   1  18  -1  22  -1  26   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18698

> <plate>
PLATE 007

> <well>
L22

> <supplier_cmpd_name>
Disodium clodronate tetrahydrate

> <ctcr_id>
11231

> <supplier_cmpd_id>
T3280

> <smiles>
C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.[Na+].C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.[Na+].O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3280,"Disodium clodronate tetrahydrate"}

> <pdid>
PD015225

> <targets>
{IL-1¦Â,IL-6,TNF-¦Á}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{133640198}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18699

> <plate>
PLATE 007

> <well>
M3

> <supplier_cmpd_name>
Naringin

> <ctcr_id>
7493

> <supplier_cmpd_id>
T0595

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    0.2541    1.2163    0.0000 C   0  0
    0.4207   -0.2744    0.0000 C   0  0
    0.6768   -1.4633    0.0000 C   0  0
    0.8231    0.1280    0.0000 C   0  0
   -0.6402    0.7865    0.0000 C   0  0
   -1.7194   -0.4024    0.0000 C   0  0
   -0.8963   -1.8109    0.0000 C   0  0
   -0.6768    0.1829    0.0000 C   0  0
   -0.7777    1.6795    0.0000 C   0  0
    1.8457   -0.7427    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  2 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18700

> <plate>
PLATE 007

> <well>
M4

> <supplier_cmpd_name>
Camphene

> <ctcr_id>
12434

> <supplier_cmpd_id>
TMS1986

> <smiles>
CC1(C2CCC(C2)C1=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAMPHENE,79-92-5,79925,Comphene,"2,2-Dimethyl-3-methylenenorbornane","2,2Dimethyl3methylenenorbornane","3,3-Dimethyl-2-methylenenorbornane","3,3Dimethyl2methylenenorbornane","3,3-Dimethyl-2-methylene
norcamphane","3,3Dimethyl2methylenenorcamphane","2,2-dimethyl-3-methylidenebicyclo(2.2.1)heptane","2,2dimethyl3methylidenebicyclo(2.2.1)heptane","Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-","Bic
yclo(2.2.1)heptane, 2,2dimethyl3methylene",2,2-Di,2Di,TMS1986,Camphene}

> <pdid>
PD013627

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6616}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -0.7936    0.4400    0.0000 C   0  0
   -0.8000    1.4400    0.0000 C   0  0
   -2.1900    2.2400    0.0000 C   0  0
   -3.5500    1.4400    0.0000 C   0  0
   -3.5500   -0.1000    0.0000 C   0  0
   -2.1900   -0.8300    0.0000 C   0  0
   -0.8000   -0.1000    0.0000 C   0  0
   -2.1900    0.8300    0.0000 O   0  0
    0.5500   -0.8300    0.0000 C   0  0
    1.9100   -0.1000    0.0000 C   0  0
    1.9100    1.4400    0.0000 C   0  0
    0.5500    2.2400    0.0000 C   0  0
    3.3200    1.9100    0.0000 O   0  0
    4.2600    0.7600    0.0000 C   0  0
    3.3700   -0.5000    0.0000 C   0  0
    3.8762   -1.9120    0.0000 C   0  0
    0.2800   -2.3500    0.0000 O   0  0
   -1.7000   -2.3500    0.0000 C   0  0
   -2.5831   -3.5625    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  2  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18701

> <plate>
PLATE 007

> <well>
M5

> <supplier_cmpd_name>
Linderane

> <ctcr_id>
12435

> <supplier_cmpd_id>
T6S1894

> <smiles>
CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Linderane,13476-25-0,13476250,DB-050339,DB050339,T6S1894}

> <pdid>
PD040038

> <targets>
{CYP2C9}

> <classes>
{Metabolism}

> <pubchem_cids>
{621329}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
    0.8750    2.0230    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    3.6345    1.4548    0.0000 C   0  0
    4.9133    2.2389    0.0000 C   0  0
    4.5627    3.6973    0.0000 C   0  0  2  0  0  0
    3.0673    3.8146    0.0000 O   0  0
    5.5354    4.8369    0.0000 C   0  0
    5.0338    6.2505    0.0000 C   0  0
    6.5087    5.9782    0.0000 C   0  0
    7.0105    4.5649    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -1.8331   -5.4027    0.0000 O   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0  1  0  0  0
   -9.5925   -3.9431    0.0000 C   0  0  1  0  0  0
  -10.8945   -3.1982    0.0000 C   0  0  2  0  0  0
  -10.9004   -1.6983    0.0000 C   0  0  1  0  0  0
   -9.6043   -0.9432    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5836   -5.4440    0.0000 O   0  0
   -8.2799   -6.1875    0.0000 C   0  0  1  0  0  0
   -8.2688   -7.6875    0.0000 C   0  0  1  0  0  0
   -6.9643   -8.4279    0.0000 C   0  0  2  0  0  0
   -5.6708   -7.6684    0.0000 C   0  0  1  0  0  0
   -5.6818   -6.1684    0.0000 C   0  0  2  0  0  0
   -6.9863   -5.4280    0.0000 O   0  0
   -4.3860   -5.4111    0.0000 C   0  0
   -3.0826   -6.1534    0.0000 O   0  0
   -4.3663   -8.4088    0.0000 O   0  0
   -6.9533   -9.9278    0.0000 O   0  0
   -9.5623   -8.4470    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  1
  7  5  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  7  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  1  6
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  1
 18 30  1  1
 16 31  1  6
 13 32  1  6
 11 33  1  0
 11 34  1  0
 10 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 39 42  1  6
 38 43  1  1
 37 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  1  0
 48 53  1  1
 47 54  1  6
 46 55  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18702

> <plate>
PLATE 007

> <well>
M6

> <supplier_cmpd_name>
Astragaloside III

> <ctcr_id>
12436

> <supplier_cmpd_id>
T5S0833

> <smiles>
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Astragaloside III",84687-42-3,84687423,UNII-WVP53009FC,UNIIWVP53009FC,AstragalosideIII,WVP53009FC,Astragaloside-III,"Astragaloside III (constituent of astragalus) (DSC)",CHEBI:2897,DTXSID40331663,HY
-N0434,HYN0434,AKOS030526183,ZINC252474477,CS-3713,CS3713,N1893,C08924,Q271,T5S0833}

> <pdid>
PD060815

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{441905}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 55  0  0  1  0            999 V2000
  -16.8936  -28.1182    0.0000 C   0  0
  -15.5967  -27.3644    0.0000 O   0  0
  -15.6002  -25.8636    0.0000 C   0  0
  -14.3026  -25.1094    0.0000 C   0  0
  -14.3060  -23.6086    0.0000 O   0  0
  -13.0084  -22.8544    0.0000 C   0  0
  -13.0119  -21.3535    0.0000 C   0  0
  -11.7143  -20.5994    0.0000 O   0  0
  -11.7177  -19.0985    0.0000 C   0  0
  -10.4202  -18.3443    0.0000 C   0  0
  -10.4236  -16.8435    0.0000 O   0  0
   -9.1260  -16.0893    0.0000 C   0  0
   -9.1294  -14.5885    0.0000 C   0  0
   -7.8319  -13.8343    0.0000 O   0  0
   -7.8353  -12.3335    0.0000 C   0  0
   -6.5377  -11.5793    0.0000 C   0  0
   -6.5411  -10.0785    0.0000 O   0  0
   -5.2436   -9.3243    0.0000 C   0  0
   -5.2470   -7.8235    0.0000 C   0  0
   -3.9494   -7.0693    0.0000 O   0  0
   -3.9529   -5.5685    0.0000 C   0  0
   -2.6553   -4.8143    0.0000 C   0  0
   -2.6587   -3.3134    0.0000 O   0  0
   -1.3618   -2.5589    0.0000 C   0  0  1  0  0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    2.3045    0.9727    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0  1  0  0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
   -2.6395    3.8685    0.0000 O   0  0
    0.0000   -1.9005    0.0000 C   0  0
    3.2622   -1.9005    0.0000 C   0  0
    3.2622   -1.0625    0.0000 N   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2320   -0.8558    0.0000 C   0  0
    2.3821   -1.8775    0.0000 O   0  0
   11.0327  -11.7499    0.0000 C   0  0
    9.7334  -12.4995    0.0000 O   0  0
   12.3327  -12.4999    0.0000 C   0  0
   13.6320  -11.7503    0.0000 O   0  0
   12.3327  -13.9999    0.0000 O   0  0
   11.0327  -10.2499    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
 33 34  1  6
 34 35  1  0
 35 31  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 36 39  1  0
 32 40  1  1
 40 41  1  0
 41 42  1  0
 42 28  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 27 46  1  1
 47 48  2  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18703

> <plate>
PLATE 007

> <well>
M7

> <supplier_cmpd_name>
Naloxegol oxalate

> <ctcr_id>
11245

> <supplier_cmpd_id>
T3355

> <smiles>
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3Cc4c5[C@]2([C@H]1Oc5c(cc4)O)CCN3CC=C)O.C(=O)(C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Naloxegol oxalate",1354744-91-4,1354744914,"1354744 91 4","Naloxegol (oxalate)",UNII-65I14TNM33,UNII65I14TNM33,"UNII 65I14TNM33","NKTR-118 oxalate","NKTR118 oxalate","NKTR 118 oxalate","Naloxegol ox
alate (USAN)","AZ13337019 oxalate",6,T3355}

> <pdid>

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{56959086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2827    8.2489    0.0000 O   0  0
    6.4915    5.2693    0.0000 O   0  0
    7.7875    6.0261    0.0000 C   0  0
    9.0918    5.2852    0.0000 C   0  0
   10.3856    6.0442    0.0000 C   0  0
   10.3752    7.5442    0.0000 C   0  0
    9.0709    8.2851    0.0000 C   0  0
    7.7771    7.5261    0.0000 O   0  0
    9.0574    9.7859    0.0000 C   0  0
    7.7521   10.5250    0.0000 O   0  0
   11.6689    8.3032    0.0000 O   0  0
   11.6898    5.3033    0.0000 O   0  0
    9.1023    3.7852    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  5  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 25 32  1  0
 24 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18704

> <plate>
PLATE 007

> <well>
M8

> <supplier_cmpd_name>
Curculigoside

> <ctcr_id>
12437

> <supplier_cmpd_id>
T6S1966

> <smiles>
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0686587,FT0686587,T6S1966,Curculigoside}

> <pdid>
PD086959

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{22178864}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  1  0            999 V2000
    0.9482   -0.6335    0.0000 C   0  0
    0.0353   -1.7131    0.0000 C   0  0
    0.8687   -2.8770    0.0000 C   0  0
    2.0950   -1.8900    0.0000 C   0  0
    1.7839   -0.4226    0.0000 O   0  0
    3.5362   -2.2733    0.0000 C   0  0  2  0  0  0
    4.6854   -1.1925    0.0000 C   0  0
    4.7421    0.4039    0.0000 C   0  0
    6.0917    1.0585    0.0000 O   0  0
    3.4955    1.3169    0.0000 C   0  0  2  0  0  0
    2.2598    0.5847    0.0000 C   0  0
    0.7759    0.7608    0.0000 C   0  0
    3.5685    2.8151    0.0000 C   0  0
    3.8777   -3.7348    0.0000 C   0  0
    2.7837   -4.7610    0.0000 C   0  0
    5.3133   -4.1696    0.0000 C   0  0
   -1.4634   -1.6527    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10 13  1  6
  6 14  1  6
 14 15  1  0
 14 16  1  0
  2 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18705

> <plate>
PLATE 007

> <well>
M9

> <supplier_cmpd_name>
Curdione

> <ctcr_id>
11775

> <supplier_cmpd_id>
T3411

> <smiles>
C\1=C(/CC(=O)[C@H](CC(=O)[C@H](CC1)C)C(C)C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curdione,Neocurdione,13657-68-6,13657686,"Germacr-1(10)-ene-5,8-dione","Germacr1(10)ene5,8dione",HY-N4243,HYN4243,AKOS030573581,ZINC100037270,CS-0032518,CS0032518,X1116,657C686,Q-100139,Q100139,"(3R,
6E,10S)-6,10-Dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione","(3R,6E,10S)6,10Dimethyl3propan2ylcyclodec6ene1,4dione",T3411}

> <pdid>
PD063875

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{10466651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 12 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18706

> <plate>
PLATE 007

> <well>
M10

> <supplier_cmpd_name>
5-Hydroxy-1,7-diphenyl-6-hepten-3-one

> <ctcr_id>
12438

> <supplier_cmpd_id>
T2S1702

> <smiles>
C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXY,87095-74-7,87095747,"(E)-5-hydroxy-1,7-diphenylhept-6-en-3-one","(E)5hydroxy1,7diphenylhept6en3one","(5R,6E)-5-Hydroxy-1,7-diphenyl-6-hepten-3-one","(5R,6E)5Hydroxy1,7diphenyl6hepten3one","1,
7-diphenyl-5-hydroxy-6-hepten-3-one","1,7diphenyl5hydroxy6hepten3one","5-Hydroxy-1,7-diphenylhept-6-en-3-one","5Hydroxy1,7diphenylhept6en3one",FT-0775873,FT0775873,T2S1702,"5-Hydroxy-1,7-diphenyl-6-he
pten-3-one"}

> <pdid>
PD087180

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{73180991}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -2.1929   -3.7413    0.0000 C   0  0
   -1.9870  -13.1130    0.0000 S   0  0
   -3.0025  -14.2169    0.0000 O   0  0
   -0.5233  -13.4409    0.0000 O   0  0
   -1.5390  -14.5445    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  9  1  0
 25 12  1  0
 25 26  1  6
 21 27  1  6
 18 28  1  1
 14 29  1  6
  8 30  1  1
  1 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18707

> <plate>
PLATE 007

> <well>
M11

> <supplier_cmpd_name>
Tauroursodeoxycholic Acid

> <ctcr_id>
11140

> <supplier_cmpd_id>
T2532

> <smiles>
C(CNC(=O)CC[C@H]([C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)C)S(=O)(=O)O

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"Tauroursodeoxycholic acid",14605-22-2,14605222,"14605 22 2",TUDCA,Tauroursodeoxycholate,Ursodeoxycholyltaurine,Taurolite,Taurursodiol,"UR 906",UNII-60EUX8MN5X,UNII60EUX8MN5X,"UNII 60EUX8MN5X","Ursod
eoxy cholic acid",60EUX8MN5X,CHEMBL272427,CHEBI:80774,"Sodium tauroursodeoxycholate",T2532,T2A2481,"Tauroursodeoxycholic Acid","Taurochenodeoxycholic Acid"}

> <pdid>
PD016227

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{9848818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    2.5993   -1.4590    0.0000 O   0  0
    1.2998   -3.7084    0.0000 O   0  0
   -1.3170   -2.2179    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -2.6111   11.9997    0.0000 O   0  0
   -5.2091   10.4996    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  4 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 19 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18708

> <plate>
PLATE 007

> <well>
M12

> <supplier_cmpd_name>
Cryptochlorogenic acid

> <ctcr_id>
12439

> <supplier_cmpd_id>
T6S1537

> <smiles>
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-Caffeoylquinic acid;4-O-Caffeoylquinic acid","4Caffeoylquinic acid;4OCaffeoylquinic acid","Caffeoyl quinic acid (isomer of 831, 832, 833)",SCHEMBL12288387,FT-0776058,FT0776058,T6S1537,"Cryptochlor
ogenic acid"}

> <pdid>
PD063756

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{58427569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.0556    4.9191    0.0000 C   0  0
   -6.1316    6.0941    0.0000 C   0  0
   -6.6900    7.4863    0.0000 C   0  0
   -8.1749    7.6988    0.0000 C   0  0
   -9.1013    6.5191    0.0000 N   0  0
   -8.5429    5.1269    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28  8  1  0
 28 29  1  0
 29  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18709

> <plate>
PLATE 007

> <well>
M13

> <supplier_cmpd_name>
Abiraterone Acetate

> <ctcr_id>
1614

> <supplier_cmpd_id>
T6215

> <smiles>
CC(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4c5cccnc5)C3CC=C2C1

> <pd_targets>
{AR,CYP17A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 f
amily 17A","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 17A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Steroid hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional regulation by RUNX2","M
etabolism of steroid hormones","RUNX2 regulates bone development","Androgen biosynthesis","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{CYP17A1}

> <broad_moa>
{"androgen biosynthesis inhibitor"}

> <synonyms>
{"Abiraterone  Acotate","17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate","17(pyridin3yl)androsta5,16dien3yl acetate",SCHEMBL15915331,BBL036322,STL454226,NCGC00389390-01,NCGC0038939001,AS-13837,AS138
37,DB-064027,DB064027,FT-0660946,FT0660946,J10408,S2246,"Abiraterone Acetate"}

> <pdid>
PD012199

> <targets>
{"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{19961652}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18710

> <plate>
PLATE 007

> <well>
M14

> <supplier_cmpd_name>
7-Hydroxycoumarin

> <ctcr_id>
4184

> <supplier_cmpd_id>
T1693

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{LOX1.1,ERAP1,CA9,KDM4E,CASP7,CA12,NTBBF1.1,GAA,GLA,CA1,HPGD,HSD17B10,ALDH1A1,AKR1B1,KMT2A,MEN1,CASP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Protease,Lyase,Eraser,Hydrolase,Reader,"Metallo protease","Lysine demethylase","Cysteine protease",Bromodomain,"Metallo protease MA
E clan","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Metallo protease M1 family","Cysteine protease C14 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","1.-.-.- Oxidoreductases","MA: Metallo (M) Peptidases","1.14.11.-
 Histone demethylases","CD: Cysteine (C) Peptidases","Prostaglandin synthases","M1: Aminopeptidase N","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli","Programmed Cell Death",Metabolism,Disease,"Gene expression (Transcription)","Adaptive Immune System","Cellular responses to stress",Apoptosis
,"Reversible hydration of carbon dioxide","Diseases of metabolism","Metabolism of lipids","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Biological oxidations","RNA
 Polymerase II Transcription","Class I MHC mediated antigen processing & presentation","Cellular response to hypoxia","Intrinsic Pathway for Apoptosis","Diseases of carbohydrate metabolism","Sphingoli
pid metabolism","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Metabolism of
 steroids","Generic Transcription Pathway","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Regulation of gene expression by Hypoxia-inducible Factor","Apoptotic factor-m
ediated response","Glycogen storage diseases","Glycosphingolipid metabolism","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Metabolism of steroid hormones","
Transcriptional Regulation by TP53","Cytochrome c-mediated apoptotic response","Glycogen storage disease type II (GAA)","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Pregnenolone bi
osynthesis","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through apoptosome-mediated cleavage","Gene and protein expression by JAK-STAT signaling after Interleukin-12 sti
mulation","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-hydroxycoumarin,7hydroxycoumarin,93-35-6,93356,7-Hydroxy-2H-chromen-2-one,7Hydroxy2Hchromen2one,7-hydroxycoumarine,7hydroxycoumarine,Hydrangin,Skimmetin,Hydrangine,Skimmetine,7-Oxycoumarin,7Oxycoum
arin,Umbelliferon,"2H-1-Benzopyran-2-one, 7-hydroxy-","2H1Benzopyran2one, 7hydroxy",7-Hydroxy-2H-1-benzopyran-2-one,7Hydroxy2H1benzopyran2one,beta-Umbelliferone,betaUmbelliferone,T1693,231084,7-Hydrox
ycoumarin,UMBELLIFERONE}

> <pdid>
PD002087

> <targets>
{}

> <classes>
{phytoalexin,antifungal}

> <pubchem_cids>
{5281426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 C   0  0
    8.3435   -2.2630    0.0000 C   0  0
    9.8283   -2.0504    0.0000 C   0  0
   10.7548   -3.2301    0.0000 C   0  0
   10.1964   -4.6223    0.0000 N   0  0
    8.7116   -4.8348    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18711

> <plate>
PLATE 007

> <well>
M15

> <supplier_cmpd_name>
Abiraterone

> <ctcr_id>
679

> <supplier_cmpd_id>
T6216

> <smiles>
C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5

> <pd_targets>
{CYP17A1,CYP3A4,CYP21A2,CYP11B1,CYP11B2,SRD5A1,SRD5A2,SRD5A3,AR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 21","Cytochrome P450 family 11","Nucle
ar hormone receptor subfamily 3","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 21A","Cytochrome P450 family 11B","Nuclear hormone receptor subfamily 3 group C","Cyto
chrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 21A2","Cytochrome P450 11B1","Cytochrome P450 11B2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Metabolism of steroids","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type
","Transcriptional regulation by RUNX2","Androgen biosynthesis","Biosynthesis of maresins","Endogenous sterols","RUNX2 regulates bone development","Biosynthesis of maresin-like SPMs","RUNX2 regulates 
osteoblast differentiation"}

> <broad_targets>
{CYP11B1,CYP17A1}

> <broad_moa>
{"androgen biosynthesis inhibitor"}

> <synonyms>
{Abiraterone,154229-19-3,154229193,"(3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol","(3beta)17(3pyridinyl)androsta5,16dien3ol","CB 7598",CB-7598,CB7598,"17-(3-Pyridyl)androsta-5,16-dien-3beta-ol","1
7(3Pyridyl)androsta5,16dien3betaol","Abiraterone (CB-7598)","Abiraterone (CB7598)",UNII-G819A456D0,UNIIG819A456D0,CHEMBL254328,CHEBI:68642,"154229-19-3 (Abiraterone)","154229193 (Abiraterone)",MFCD00,
T6216,749226,S1123,"NSC 749226",abiraterone}

> <pdid>
PD003444

> <targets>
{Cytochrome P450}

> <classes>
{CYP Inhibitor,Metabolic Enzyme/Protease}

> <pubchem_cids>
{132971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.9893    3.7644    0.0000 C   0  0
    2.6436    4.4271    0.0000 C   0  0
    1.3964    3.5923    0.0000 C   0  0
    1.4949    2.0947    0.0000 C   0  0
    0.2477    1.2598    0.0000 C   0  0
    0.4207   -0.2744    0.0000 C   0  0
    0.6768   -1.4633    0.0000 C   0  0
    0.8231    0.1280    0.0000 C   0  0
   -0.6402    0.7865    0.0000 C   0  0
   -1.7194   -0.4024    0.0000 C   0  0
   -0.8963   -1.8109    0.0000 C   0  0
   -0.6768    0.1829    0.0000 C   0  0
   -0.7777    1.6795    0.0000 C   0  0
    1.8453   -0.7441    0.0000 C   0  0
    2.5451    5.9247    0.0000 C   0  0
    3.7916    6.7591    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12  6  1  0
 12 13  2  0
  6 14  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18712

> <plate>
PLATE 007

> <well>
M16

> <supplier_cmpd_name>
Santalol

> <ctcr_id>
12440

> <supplier_cmpd_id>
T2S1797

> <smiles>
CC(=CCCC1(C2CCC(C2)C1=C)C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SANTALOL,11031-45-1,11031451,2-methyl-5-(2-methyl-3-methylidene-2-bicyclo(2.2.1)heptanyl)pent-2-en-1-ol,2methyl5(2methyl3methylidene2bicyclo(2.2.1)heptanyl)pent2en1ol,77-42-9,77429,SCHEMBL301321,2-Me
thyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol,2Methyl5(2methyl3methylenebicyclo(2.2.1)hept2yl)2penten1ol,DTXSID60860086,2-methyl-5-(3-methyl-2-methylidene-3-bicycl,2methyl5(3methy
l2methylidene3bicycl,T2S1797,Santalol}

> <pdid>
PD087185

> <targets>
{Antifungal,Antioxidant}

> <classes>
{Microbiology&virology,oxidation-reduction}

> <pubchem_cids>
{60970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8973   -0.2545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 S   0  0
   -5.1988   -0.0070    0.0000 O   0  0
   -6.4973   -0.2591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -7.7931   -1.5123    0.0000 C   0  0
   -7.7901   -3.0123    0.0000 C   0  0
   -6.9279   -1.0108    0.0000 C   0  0
  -10.4090    2.9826    0.0000 C   0  0
  -11.7117    3.7262    0.0000 C   0  0
   -9.1139    3.7394    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.4641   -1.0046    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 10 31  1  0
 31 32  2  0
 32  4  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18713

> <plate>
PLATE 007

> <well>
M17

> <supplier_cmpd_name>
Avasimibe

> <ctcr_id>
2449

> <supplier_cmpd_id>
T2753

> <smiles>
CC(C)c1cc(C(C)C)c(CC(=O)N[S](=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C

> <pd_targets>
{ACAT,SOAT2,SOAT1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance","Plasma lipoprotein clearance","LDL clearance"}

> <broad_targets>
{CES1}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{I101,Avasimibe,166518-60-1,166518601,CI-1011,CI1011,Avasimibe(CI-1011),Avasimibe(CI1011),UNII-28LQ20T5RC,UNII28LQ20T5RC,"CI 1011","Avasimibe (CI-1011)","Avasimibe (CI1011)","PD 148515",28LQ20T5RC,CHE
MBL101309,"2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate","2,6Diisopropylphenyl (2(2,4,6triisopropylphenyl)acetyl)sulfamate",2,"6-Diisopropylphenyl (2-(2","6Diisopropylphenyl (2(
2",4,6-triisopropy,6triisopropy,T2753,S2187}

> <pdid>
PD010835

> <targets>
{P450,"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{166558}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    6.4963    0.7536    0.0000 O   0  0
    6.4966   -0.7464    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 24 28  1  0
 22 29  1  0
 18 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 33 36  1  0
 32 37  1  0
 37 38  1  0
 13 39  1  0
 12 40  1  0
 11 41  1  0
  5 42  1  0
  4 43  1  0
  3 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18714

> <plate>
PLATE 007

> <well>
M18

> <supplier_cmpd_name>
Narcissoside

> <ctcr_id>
12441

> <supplier_cmpd_id>
T6S1768

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Keioside,Narcissin,"Isorhamnetin 3-robinobioside","Isorhamnetin 3robinobioside",i-Rha-gal,iRhagal,Isorhamnetin-3-O-robinobioside,Isorhamnetin3Orobinobioside,CHEBI:139417,HMS3345C01,AK554507,ST077109,
DB-053625,DB053625,FT-0632510,FT0632510,T6S1768,Narcissoside}

> <pdid>
PD088035

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6223069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 Br  0  0
    3.9051   -8.2502    0.0000 Br  0  0
    3.9051   -5.2503    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    6.4058   -2.6250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18715

> <plate>
PLATE 007

> <well>
M19

> <supplier_cmpd_name>
Ambroxol

> <ctcr_id>
3944

> <supplier_cmpd_id>
T0920

> <smiles>
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

> <pd_targets>
{LMNA,GBA,ALOX15,AMPC,TDP1,TSHR,CYP3A4,CYP2D6,SLC6A4,HIF1A,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Transcription factor",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","P
eptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3
A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers",Lipoxygenases,"Glycoprotein hormone re
ceptors","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP1 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Infectious disease","Biologica
l oxidations","Transmission across Chemical Synapses","Cellular responses to stress","M Phase","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-
Joining (NHEJ)","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter clearance","Cellular response to hypoxia","Mitotic Metaphase and Anaphase","Glycosphingolipid metabo
lism","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synap
tic cleft","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW36,"Ambroxol hydrochloride",23828-92-4,23828924,"Ambroxol HCl",Mucoangin,Mucosolvan,Ambroxolhydrochloride,"trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","trans4((2Amino3,
5dibromobenzyl)amino)cyclohexanol hydrochloride","cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","cis4((2Amino3,5dibromobenzyl)amino)cyclohexanol hydrochloride",UNII-CC995,UNIICC9
95,T0920,T6234,S3064,Prestw-366,Ambroxol}

> <pdid>
PD012068

> <targets>
{Autophagy,Glucosidase}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{108013}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
   -6.5012   -3.7089    0.0000 C   0  0
   -7.7951   -2.9500    0.0000 C   0  0
   -9.0993   -3.6910    0.0000 C   0  0
   -9.1096   -5.1909    0.0000 C   0  0
   -7.8158   -5.9499    0.0000 C   0  0
   -6.5115   -5.2090    0.0000 C   0  0
   -5.2155   -5.9657    0.0000 C   0  0
   -3.9116   -5.2225    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6233   -7.4792    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  -10.3931   -2.9320    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28 29  1  0
 29 20  1  0
 29 30  2  0
 27 31  1  0
 25 32  1  0
 21 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 33  1  0
 36 39  1  0
 16 40  1  0
 15 41  1  0
 14 42  1  0
  3 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18716

> <plate>
PLATE 007

> <well>
M20

> <supplier_cmpd_name>
Tiliroside

> <ctcr_id>
12442

> <supplier_cmpd_id>
T5S1172

> <smiles>
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O

> <pd_targets>
{CA12,CA4,CYP3A4,CA7}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Lyase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Metabolism of lipids","Erythrocytes take up carbon dioxide and release oxygen","B
iosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tribuloside,22153-44-2,22153442,Kaempferol-3-O-glucoside-6''-p-coumaroyl,Kaempferol3Oglucoside6''pcoumaroyl,FT-0775452,FT0775452,FT-0776716,FT0776716,T5S1172,Tiliroside}

> <pdid>
PD065382

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{57369598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18717

> <plate>
PLATE 007

> <well>
M21

> <supplier_cmpd_name>
Naringin dihydrochalcone

> <ctcr_id>
7493

> <supplier_cmpd_id>
T2761

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12  5  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 10  1  0
 14 18  1  0
  4 19  1  0
 19 20  1  0
  3 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18718

> <plate>
PLATE 007

> <well>
M22

> <supplier_cmpd_name>
Obtusifolin

> <ctcr_id>
12443

> <supplier_cmpd_id>
T4S0969

> <smiles>
CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Obtusifolin,477-85-0,477850,"2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione","2,8dihydroxy1methoxy3methylanthracene9,10dione",CHEBI:80880,"Obtusifolin (anthraquinone)","Anthraquinone, 2,8-dihy
droxy-1-methoxy-3-methyl-","Anthraquinone, 2,8dihydroxy1methoxy3methyl",CHEMBL448400,SCHEMBL3171011,2,8-Dihydroxy-1-methoxy-3-methyl-9,8Dihydroxy1methoxy3methyl9,10-anthra,10anthra,T4S0969}

> <pdid>
PD087563

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{3083575}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.1377    1.5840    0.0000 O   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    5.9879    2.5241    0.0000 C   0  0
    7.1066    1.5252    0.0000 C   0  0
    6.8010    0.0568    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18720

> <plate>
PLATE 007

> <well>
N4

> <supplier_cmpd_name>
GSK963 (Racemate)

> <ctcr_id>
12444

> <supplier_cmpd_id>
T5054

> <smiles>
O=C(N2N=CCC2c1ccccc1)C(C)(C)C

> <pd_targets>
{RIPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RIPK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruit
ment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GSK963 Racemate",CHEMBL4446915,SCHEMBL18248359,BDBM50513000,HY-103028B,HY103028B,CS-0069996,CS0069996,"2,2-Dimethyl-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one","2,2Dimethyl1(5phenyl4,5dihy
dro1Hpyrazol1yl)propan1one",T5054,"GSK963 (Racemate)"}

> <pdid>
PD088146

> <targets>
{NF-?B,TNF-alpha,RIP1}

> <classes>
{Apoptosis}

> <pubchem_cids>
{122703691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    5.4162   -6.0366    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4430   -1.8405    0.0000 S   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 F   0  0
    7.6633    0.9011    0.0000 F   0  0
    6.1718    0.7439    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  2  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18721

> <plate>
PLATE 007

> <well>
N5

> <supplier_cmpd_name>
Fipronil

> <ctcr_id>
1747

> <supplier_cmpd_id>
T2196

> <smiles>
Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F

> <pd_targets>
{GABRB3,RORC,RDL,GABRA1,GABRB1,GABRG2,CYP3A4,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB2,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Nuclear receptor","Cytochrome P450","GABA-A receptor","Nuclear hormone receptor subfamily 1","Cytochrom
e P450 family 3","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","Nuclear hormone receptors","Cytochrome P450","GABA<sub>A</sub> receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Neurotransmitter 
receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GABA receptor activation","Transcriptional regula
tion by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of m
aresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chloride channel blocker","GABA gated chloride channel blocker"}

> <synonyms>
{fipronil,SMR000777967,SBI-0206839.P001,SBI0206839.P001,"SBI 0206839.P001",DB-041522,DB041522,"DB 041522",CS-0012838,CS0012838,"CS 0012838",F0822,"Fipronil, PESTANAL(R), analytical standard",FT-063109
7,FT0631097,"FT 0631097",C11099,D01042,K-1417,K1417,K,T2196,1505354,Fipronil,FIPRONIL}

> <pdid>
PD000917

> <targets>
{Cytochrome P450,GABA Receptor}

> <classes>
{antiparasitic,GABA Cl channel agonist,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -6.1646   -0.7552    0.0000 O   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.1503   -1.0783    0.0000 C   0  0
  -10.6419   -1.2376    0.0000 C   0  0
  -11.5255   -0.0255    0.0000 C   0  0
  -10.9177    1.3458    0.0000 C   0  0
   -9.4261    1.5051    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18722

> <plate>
PLATE 007

> <well>
N6

> <supplier_cmpd_name>
INH6

> <ctcr_id>
12445

> <supplier_cmpd_id>
T6180

> <smiles>
Cc1cc(c(c(c1)C)c1csc(n1)NC(=O)c1ccccc1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INH6,1001753-24-7,1001753247,"N-(4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl)benzamide","N(4(2,4,6trimethylphenyl)1,3thiazol2yl)benzamide",C19H18N2OS,N-(4-mesitylthiazol-2-yl)benzamide,N(4mesitylthiaz
ol2yl)benzamide,"N-(4-(2,4,6-Trimethylphenyl)thiazol-2-yl)benzamide","N(4(2,4,6Trimethylphenyl)thiazol2yl)benzamide","N-(4-(2,4,6-Trimethylphenyl)-2-thiazolyl)-benzamide","N(4(2,4,6Trimethylphenyl)2th
iazolyl)benzamide",N-(4-(2,N(4(2,4,6-trimethy,6trimethy,T6180}

> <pdid>
PD010294

> <targets>
{MB231,MB468}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{7918451}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.6065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -4.1845   -1.4996    0.0000 C   0  0
   -4.8540   -0.7568    0.0000 F   0  0
   -4.6478   -2.9263    0.0000 F   0  0
   -5.6516   -1.8120    0.0000 F   0  0
   -1.7034   -2.3121    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18723

> <plate>
PLATE 007

> <well>
N7

> <supplier_cmpd_name>
rac-BHFF

> <ctcr_id>
12446

> <supplier_cmpd_id>
T4176

> <smiles>
CC(C)(C)c1cc(c2c(c1)C(C(=O)O2)(C(F)(F)F)O)C(C)(C)C

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","GABA-B receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"GABA receptor positive allosteric modulator"}

> <synonyms>
{ACBHF,"RAC BHFF",123557-91-5,123557915,BHFF,rac-BHFF,racBHFF,CHEMBL2322946,ACMC-20emwz,ACMC20emwz,SCHEMBL2371840,GTPL10267,DTXSID50402030,"rac BHFF, >=98 (HPLC)","5,7-ditert-butyl-3-hydroxy-3-(triflu
oromethyl)-1-benzofuran-2-one","5,7ditertbutyl3hydroxy3(trifluoromethyl)1benzofuran2one",BDBM50427614,STK770129,AKOS001738667,CCG-22,CCG22,T4176}

> <pdid>
PD038600

> <targets>
{GABAB}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{4332683}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18724

> <plate>
PLATE 007

> <well>
N8

> <supplier_cmpd_name>
N-Phenylbenzylamine

> <ctcr_id>
12447

> <supplier_cmpd_id>
T0651

> <smiles>
C(Nc1ccccc1)c1ccccc1

> <pd_targets>
{ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHENYLBENZYLAMIN,N-Benzylaniline,NBenzylaniline,103-32-2,103322,N-Phenylbenzylamine,NPhenylbenzylamine,Benzylaniline,"Benzenemethanamine, N-phenyl-","Benzenemethanamine, Nphenyl",Phenylbenzylamine,Be
nzylphenylamine,N-Monobenzylaniline,NMonobenzylaniline,"Aniline, N-benzyl-","Aniline, Nbenzyl","Benzylamine, N-phenyl-","Benzylamine, Nphenyl","Benzenamine, N-(phenylmethyl)-","Benzenamine, N(phenylme
thyl)",N-benzyl,Nbenzyl,T0651}

> <pdid>
PD055445

> <targets>
{"Tubulin polymerization"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{66028}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1912   -4.5090    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18725

> <plate>
PLATE 007

> <well>
N9

> <supplier_cmpd_name>
Saclofen

> <ctcr_id>
12448

> <supplier_cmpd_id>
T4440

> <smiles>
NCC(CS(O)(=O)=O)c1ccc(Cl)cc1

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","GABA-B receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Activation of GABA
B receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{saclofen,125464-42-8,125464428,"3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid","3amino2(4chlorophenyl)propane1sulfonic acid","beta-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid","beta(Aminomet
hyl)4chlorobenzeneethanesulfonic acid",C9H12ClNO3S,"(RS)-3-amino-2-(4-chlorophenyl)propylsulfonic acid","(RS)3amino2(4chlorophenyl)propylsulfonic acid","Benzeneethanesulfonic acid",beta-(aminomethyl)-
4-ch,beta(aminomethyl)4ch,T4440,Saclofen}

> <pdid>
PD017763

> <targets>
{GABAB}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{122150}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18726

> <plate>
PLATE 007

> <well>
N10

> <supplier_cmpd_name>
Docetaxel

> <ctcr_id>
4639

> <supplier_cmpd_id>
T1034

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8794    1.4442    0.0000 C   0  0
    4.3452    0.0184    0.0000 O   0  0
    4.8823    2.5608    0.0000 O   0  0
    6.3509    2.2516    0.0000 C   0  0
    7.3532    3.3675    0.0000 C   0  0
    7.8186    1.9418    0.0000 C   0  0
    6.8167    0.8257    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  2  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18727

> <plate>
PLATE 007

> <well>
N11

> <supplier_cmpd_name>
U93631

> <ctcr_id>
12449

> <supplier_cmpd_id>
T3644

> <smiles>
CC1(c2c(ncn2c2ccccc2N1)C(=O)OC(C)(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{152273-12-6,152273126,"U 93631",U93631,U-93631,"tert-butyl 4,4-dimethyl-5H-imidazo(1,5-a)quinoxaline-3-carboxylate","tertbutyl 4,4dimethyl5Himidazo(1,5a)quinoxaline3carboxylate",SCHEMBL16297000,DTXSI
D90164988,BCP18743,EX-A1160,EXA1160,"4-Dimethyl-3-t-butylcarboxyl-4,5-dihydro(1,5-a)imidazoquinoxaline","4Dimethyl3tbutylcarboxyl4,5dihydro(1,5a)imidazoquinoxaline",MFCD10566712,ZINC13208962,T3644}

> <pdid>
PD070661

> <targets>
{GABA,GABA Receptor}

> <classes>
{Membrane transporter/Ion channel,Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{197626}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
   -1.2890   -3.7458    0.0000 O   0  0
    0.0068   -2.9903    0.0000 C   0  0
   -3.8820   -5.2563    0.0000 O   0  0
   -2.5798   -6.0007    0.0000 C   0  0
   -6.4897   -3.7605    0.0000 O   0  0
   -7.7898   -3.0124    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18728

> <plate>
PLATE 007

> <well>
N12

> <supplier_cmpd_name>
Combretastatin A4

> <ctcr_id>
11601

> <supplier_cmpd_id>
T6212

> <smiles>
COc1c(cc(cc1)/C=C\c1cc(c(c(c1)OC)OC)OC)O

> <pd_targets>
{TUBB2B,TUBA1A,TOP1,TPPP,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,BETA-TUBULIN,ABCB1,SLC22A2,SLCO2B1,SLC22A8,SLC22A6}

> <pathway_gtopdb>
{"Structural protein",Enzyme,"Unclassified protein",Transporter,Isomerase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette","SLC superfamily of solute carriers","ABCB s
ubfamily","SLC22 family of organic cation and anion transporters","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{"Other protein targets",Transporters,Tubulins,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","
SLCO family of organic anion transporting polypeptides","Organic cation transporters (OCT)","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules",Mitotic,"Abacavir transport and metabolism","SLC-mediated transmembrane transport","M Phase","Mitotic G2-G2/M phases","Abacavir transmembrane tr
ansport","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of vitamins",nucleosides,"and related molecules","Mitotic Metaphase and Anaphase","G2/M Transition","Or
ganic cation/anion/zwitterion transport","Transport of organic anions","Mitotic Anaphase","Centrosome maturation","Organic cation transport","Organic anion transport","Nuclear Envelope (NE) Reassembly
","Loss of proteins required for interphase microtubule organization from the centrosome","Sealing of the nuclear envelope (NE) by ESCRT-III","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{117048-59-6,117048596,"Combretastatin A4","Combretastatin A-4","Combrestatin A4",Combretastatin-A4,CombretastatinA4,"(Z)-2-METHOXY-5-(3,4,5-TRIMETHOXYSTYRYL)PHENOL","(Z)2METHOXY5(3,4,5TRIMETHOXYSTYRY
L)PHENOL",CA-4,CA4,UNII-16U6OP69RQ,UNII16U6OP69RQ,"NSC 817373","Crc 87-09","Crc 8709",CHEMBL67,NSC-613729,NSC613729,16U6OP69RQ,2-methoxy-5-((Z)-2-,2methoxy5((Z)2,T6212}

> <pdid>
PD016776

> <targets>
{Tubulin ¦Â,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5351344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18729

> <plate>
PLATE 007

> <well>
N13

> <supplier_cmpd_name>
Ginkgolide A

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2749

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","PAF receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6052    6.0043    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -7.7958    2.9933    0.0000 C   0  0
   -9.1495    3.6095    0.0000 C   0  0
  -10.1491    2.4911    0.0000 C   0  0
   -9.3944    1.1948    0.0000 C   0  0
   -7.9283    1.5120    0.0000 S   0  0
   -9.9989   -0.1761    0.0000 C   0  0
  -10.6040   -1.5486    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18730

> <plate>
PLATE 007

> <well>
N14

> <supplier_cmpd_name>
LR-510444

> <ctcr_id>
11582

> <supplier_cmpd_id>
T2060

> <smiles>
Cc1ccc(cc1)S(=O)(=O)Nc1c(C)ccc(c1)c1ccc(s1)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R51044,1233948-35-0,1233948350,ELR510444,ELR-510444,N-(5-(5-Cyanothiophen-2-yl)-2-methylphenyl)-4-methylbenzenesulfonamide,N(5(5Cyanothiophen2yl)2methylphenyl)4methylbenzenesulfonamide,AOB6806,EX-A65
3,EXA653,BCP13572,MFCD25976813,s3725,ZINC68245020,AKOS026750333,CCG-268273,CCG268273,CS-3555,CS3555,AK204430,AS-56176,AS56176,HY-16191,HY16191,B5870,FT-0700137,FT0700137,J-6900,J6900,T2060,LR-510444}

> <pdid>
PD012468

> <targets>
{"Microtubule disruptor"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{46847888}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 O   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18731

> <plate>
PLATE 007

> <well>
N15

> <supplier_cmpd_name>
AWD 131-138

> <ctcr_id>
12450

> <supplier_cmpd_id>
T1860

> <smiles>
Clc1ccc(cc1)N1CC(=NC1=O)N1CCOCC1

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"WD 13113",Imepitoin,188116-07-6,188116076,"AWD 131-138","AWD 131138","2H-Imidazol-2-one, 1-(4-chlorophenyl)-1,5-dihydro-4-(4-morpholinyl)-","2HImidazol2one, 1(4chlorophenyl)1,5dihydro4(4morpholinyl)
",AWD131-138,AWD131138,AWD-131-138,1-(4-CHLOROPHENYL)-4-MORPHOLIN-4-YL-5H-IMIDAZOL-2-ONE,1(4CHLOROPHENYL)4MORPHOLIN4YL5HIMIDAZOL2ONE,UNII-19V39682LI,UNII19V39682LI,ADD-233089,ADD233089,1-(4-Chlorophen
yl)-4-morpholin,1(4Chlorophenyl)4morpholin,T1860}

> <pdid>
PD012711

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{3083511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.6012    7.5008    0.0000 N   0  0
   -3.9013    8.2490    0.0000 C   0  0
   -1.3035    8.2531    0.0000 C   0  0
    7.6982    4.1248    0.0000 C   0  0
    7.6982    2.6248    0.0000 S   0  0
    6.3990    1.8752    0.0000 O   0  0
    8.9975    1.8752    0.0000 O   0  0
    7.6982    1.1248    0.0000 O   0  0
   12.7982    4.1248    0.0000 C   0  0
   12.7982    2.6248    0.0000 S   0  0
   11.4989    1.8752    0.0000 O   0  0
   14.0975    1.8752    0.0000 O   0  0
   12.7982    1.1248    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18732

> <plate>
PLATE 007

> <well>
N16

> <supplier_cmpd_name>
TRx0237 mesylate

> <ctcr_id>
12451

> <supplier_cmpd_id>
T7003

> <smiles>
CN(C)c1cc2c(cc1)Nc1c(S2)cc(cc1)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPT}

> <broad_moa>
{"nitric oxide production inhibitor","tau aggregation inhibitor"}

> <synonyms>
{1236208200,"1236208 20 0","Hydromethylthionine mesylate","Leucomethylene blue Mesylate","Leucomethylene blue (Mesylate)","TRX-0237 dimesylate","TRX0237 dimesylate","TRX 0237 dimesylate",UNII-3248SEF2
9D,UNII3248SEF29D,"UNII 3248SEF29D",3248SEF29D,LMTM,TRx0237,N3,N7,N7-Tetramethyl-10H-phenothiazine-3,N7Tetramethyl10Hphenothiazine3,"N7 Tetramethyl 10H phenothiazine 3","7-diamine dimethanesu","7diami
ne dimethanesu","7 diamine dimethanesu",T7003,"TRx0237 mesylate"}

> <pdid>
PD062610

> <targets>
{"Tau aggregation"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{60150609}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8794    3.7535    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 25 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18733

> <plate>
PLATE 007

> <well>
N17

> <supplier_cmpd_name>
Baicalin

> <ctcr_id>
1993

> <supplier_cmpd_id>
T2775

> <smiles>
OC1C(O)C(OC(C1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4

> <pd_targets>
{KDM1A,PREP,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP1A2,CCNB1,CDK1,ABCC2,MEX-5,FFP,IMPA1,HPGD,MAPT,KMT2A,MEN1,GAA,ALDH1A1,POS-1,P
OLB,AMPC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Transcription factor","Other cytosolic protein",Eraser,Protease,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Primary active transporte
r",Transferase,Hydrolase,Reader,Oxidoreductase,"Lysine demethylase","Serine protease","GABA-A receptor","Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette",Bromodomain,"Lysine-specific 
demethylase","Serine protease SC clan","Cytochrome P450 family 1A","CMGC protein kinase group","ABCC subfamily","Serine protease S9A subfamily","Cytochrome P450 1A1","CMGC protein kinase CDK family","
CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","Inositol phosphate turnover","Eicosanoid turnover","3.2.1.
- Glycosidases","1.14.11.- Histone demethylases","SC: Serine (S) Peptidases","CYP1 family","ABCC subfamily","Inositol monophosphatase","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","DNA Repair","Intracellular signaling by second messengers","Biological oxidations","Disorders of transmembrane transporters","Inositol phos
phate metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of metabolism","Base Excision Repair","PIP3 activates AKT signaling","Phase I - Functionalization of compound
s","ABC transporter disorders","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmissi
on","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Biosynthesis of DHA-der
ived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regula
tion of PTEN gene transcription",Xenobiotics,"Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excisi
on Repair","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00247621-01,NCGC0024762101,Oprea1_484812,Oprea1484812,Oprea1-484812,"Oprea1 484812","Flavone base + 3O, O-HexA","Flavone base + 3O, OHexA",MLS000563431,SMR000232281,AC1MWZI0,"5,6-dihydroxy-4-oxo-
2-phenyl-4H-chromen-7-yl hexopyranosiduronic acid","5,6dihydroxy4oxo2phenyl4Hchromen7yl hexopyranosiduronic acid",BAICAILIN,BDBM55,MLS006011777,I06-0513,I060513,CHEMBL1447301,SCHEMBL12420442,cid_38075
59,cid3807559,cid-3807559,"cid 3807559",Mol,S2269,Baicalin}

> <pdid>
PD000637

> <targets>
{Others,Autophagy,HIV,NF-ºB}

> <classes>
{Others,Anti-infection,Autophagy,NF-ºB}

> <pubchem_cids>
{3807559}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
   -9.8785   -1.2799    0.0000 C   0  0
  -10.6159    0.0263    0.0000 C   0  0
   -9.8539    1.3170    0.0000 C   0  0
   -8.7906    1.7767    0.0000 C   0  0
   -7.6213    2.8080    0.0000 C   0  0  1  0  0  0
   -9.3949    5.3852    0.0000 C   0  0
   -9.0562    3.7760    0.0000 N   0  0
   -9.9666    2.2821    0.0000 C   0  0
   -7.2598    3.9925    0.0000 C   0  0
   -6.3969    4.7752    0.0000 C   0  0
   -5.0847    4.7896    0.0000 C   0  0
   -4.4469    5.9968    0.0000 N   0  0
   -5.4807    6.7939    0.0000 C   0  0
   -5.3783    7.9659    0.0000 C   0  0
   -6.4350    8.5643    0.0000 C   0  0
   -7.7902    7.7717    0.0000 C   0  0
   -7.7896    6.6020    0.0000 C   0  0
   -6.6978    6.0821    0.0000 C   0  0
   -4.6571    3.9977    0.0000 C   0  0  1  0  0  0
   -5.4925    3.1494    0.0000 C   0  0
   -3.4221    4.8504    0.0000 C   0  0
   -2.0670    4.2072    0.0000 O   0  0
   -3.5421    6.3465    0.0000 O   0  0
   -2.3077    7.1987    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3927    1.5708    0.0000 O   0  0
   -7.2597    0.3467    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0  1  0  0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.3312   -0.0685    0.0000 C   0  0
    4.1981    0.4300    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  2  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
   11.0251    4.2614    0.0000 O   0  0
   11.0251    2.7614    0.0000 C   0  0
    9.7251    2.0114    0.0000 C   0  0
    9.7251    0.5114    0.0000 O   0  0
    8.4251    2.7614    0.0000 C   0  0
    8.4251    4.2614    0.0000 O   0  0
    7.1258    2.0119    0.0000 O   0  0
   12.3251    2.0114    0.0000 C   0  0
   12.3251    0.5114    0.0000 O   0  0
   13.6244    2.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 35 33  1  6
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 27  1  0
 52 35  1  0
 52 53  1  0
 53 43  1  0
 53 49  1  1
 36 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 59 65  1  0
 65 66  1  0
 65 67  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18734

> <plate>
PLATE 007

> <well>
N18

> <supplier_cmpd_name>
Vinorelbine Tartrate

> <ctcr_id>
1173

> <supplier_cmpd_id>
T6213

> <smiles>
CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VINORELBINE BITATRATE",MLS001401463,HMS2051D08,CCG-101008,CCG101008,NC00258,SMR000469210,AB01274128-01,AB0127412801,T6213,SAM001246780,"Vinorelbine Tartrate",CPD000469210}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22  3  1  0
 22 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18735

> <plate>
PLATE 007

> <well>
N19

> <supplier_cmpd_name>
Phellopterin

> <ctcr_id>
12452

> <supplier_cmpd_id>
T3927

> <smiles>
COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12

> <pd_targets>
{MAPT,ALD,CYP1A2,ABCB1,CYP1B1,CYP1A1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 1A","ABCB subfamily","Cytochrome 
P450 family 1B","Cytochrome P450 1A1","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP1 family","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Abacavir transport and metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Pha
se I - Functionalization of compounds","Abacavir transmembrane transport","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Post NMDA receptor acti
vation events",Xenobiotics,"Endogenous sterols","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Phellopterin,2543-94-4,2543944,"4-methoxy-9-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one","4methoxy9(3methylbut2enoxy)furo(3,2g)chromen7one",MLS000574895,CHEBI:80887,SMR000156210,Phelloterin,"7H-Fur
o(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-","7HFuro(3,2g)(1)benzopyran7one, 4methoxy9((3methyl2butenyl)oxy)","NSC 152469",PHELLOPTERIN(P),cid_,cid,cid-,T3927}

> <pdid>
PD087401

> <targets>
{GABA}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{98608}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0  2  0  0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -4.9999   -0.6697    0.0000 C   0  0  2  0  0  0
   -5.0761   -2.1678    0.0000 C   0  0
   -6.2788    0.1140    0.0000 C   0  0
   -6.2396    1.6135    0.0000 C   0  0
   -7.5185    2.3973    0.0000 O   0  0
   -4.9213    2.3293    0.0000 C   0  0
   -3.6424    1.5455    0.0000 C   0  0
   -2.3492    2.3081    0.0000 O   0  0
   -2.3624    3.8081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  3  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 11  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18736

> <plate>
PLATE 007

> <well>
N20

> <supplier_cmpd_name>
Griseofulvin

> <ctcr_id>
5526

> <supplier_cmpd_id>
T1382

> <smiles>
COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC

> <pd_targets>
{HSD17B10,KDM4E,ALDH1A1,TSHR,CYP3A4,HPGD,SLC22A1,CYP51A1,TUB2,KRT12,HTT,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Unclassified protein","Transcription factor",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Ele
ctrochemical transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 51","Small
 molecule receptor (family A GPCR)","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CA clan","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters",
"Cytochrome P450 family 51A","Monoamine-derivative receptor (family A GPCR)","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 51A1","Melatonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","Catalytic receptors","1.14.11.
- Histone demethylases","Glycoprotein hormone receptors","CYP3 family","Prostaglandin synthases","SLC22 family of organic cation and anion transporters",CYP39,"CYP46 and CYP51 families","Receptor guan
ylyl cyclase (RGC) family","Organic cation transporters (OCT)","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","Metabolism of amino acids and derivatives","Biolo
gical oxidations","Infectious disease","Metabolism of lipids","SLC-mediated transmembrane transport",Keratinization,"RNA Polymerase II Transcription","Cellular responses to stress","Branched-chain ami
no acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ion
s and amine compounds","Formation of the cornified envelope","Generic Transcription Pathway","Cellular response to hypoxia","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis 
of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Oxygen-dependent proline hydroxylation of Hypoxia
-inducible Factor Alpha","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Organic cation transport","Endogenous ste
rols","Regulation of MECP2 expression and activity","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{KRT12}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{griseofulvin,126-07-8,126078,(+)-Griseofulvin,(+)Griseofulvin,Amudane,Fulvicin,Grisactin,Grisefuline,Griseofulvina,Griseofulvinum,Grizeofulvin,Grifulvin,Grisofulvin,Spirofulvin,Fulcin,Grysio,Lamoryl,
Likuden,Griseofulvine,Poncyl,"Curling factor",Grisovin,Griseofulv,T1382,SAM002589940,200046,Prestw-226,Griseofulvin,CPD000718755,GRISEOFULVIN}

> <pdid>
PD002235

> <targets>
{}

> <classes>
{"inhibits mitosis in metaphase",antifungal}

> <pubchem_cids>
{441140}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 O   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18737

> <plate>
PLATE 007

> <well>
N21

> <supplier_cmpd_name>
Dihydromyricetin

> <ctcr_id>
7513

> <supplier_cmpd_id>
T2998

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <pd_targets>
{APP,REP,SYNJ2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transferase,Hydrolase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Inositol phosphate turnover","Viral protein targets","Inositol polyphosphate phosphatases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Innate Immune System","Infectious disease","Metabolism of lipids","Toll-like Receptor Cascades","SARS-CoV Infections","Phospholipid metabolism","Toll Like Receptor
 5 (TLR5) Cascade","SARS-CoV-2 Infection","PI Metabolism","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Synthesis of PIPs at the plasma membrane","TAK
1 activates NFkB by phosphorylation and activation of IKKs complex","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{+)DIHYDROMYRICETI,AC-8004,AC8004,Dihydromyricetin,Ampelopsin,27200-12-0,27200120,Ampeloptin,(+)-Dihydromyricetin,(+)Dihydromyricetin,(+)-Ampelopsin,(+)Ampelopsin,"(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-tr
ihydroxyphenyl)chroman-4-one","(2r,3r)3,5,7trihydroxy2(3,4,5trihydroxyphenyl)chroman4one",UNII-KD8QND6427,UNIIKD8QND6427,KD8QND6427,CHEBI:28429,(2R,3R)-3,3R)3,5,7,3',4',5'-hexahydrox,5'hexahydrox,S239
9}

> <pdid>
PD012048

> <targets>
{Others,Autophagy,DNA/RNA Synthesis,Influenza Virus,mTOR}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{161557}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   12.0848   -7.5450    0.0000 C   0  0
   10.5932   -7.3861    0.0000 O   0  0
    9.7086   -8.5985    0.0000 C   0  0
   10.3187   -9.9688    0.0000 C   0  0
    9.4371  -11.1824    0.0000 C   0  0
   10.0448  -12.5547    0.0000 O   0  0
    9.1609  -13.7677    0.0000 C   0  0
    9.7686  -15.1400    0.0000 C   0  0
    8.8870  -16.3536    0.0000 N   0  0
    9.4971  -17.7239    0.0000 C   0  0
   10.9889  -17.8807    0.0000 C   0  0
   11.8706  -16.6671    0.0000 C   0  0
   11.2604  -15.2968    0.0000 C   0  0
    7.9453  -11.0256    0.0000 C   0  0
    7.3352   -9.6553    0.0000 C   0  0
    8.2168   -8.4417    0.0000 C   0  0
    7.6035   -7.0719    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 26  1  0
 21 33  2  0
 33 34  1  0
 34 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18738

> <plate>
PLATE 007

> <well>
N22

> <supplier_cmpd_name>
PE859

> <ctcr_id>
11917

> <supplier_cmpd_id>
T4077

> <smiles>
COc1cc(OCc2ncccc2)ccc1/C=C/c1cc(/C=C/c2cc3c(cc2)cc[nH]3)n[nH]1

> <pd_targets>
{APP,MAPT}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Neuronal System","Innate Immune System","Transmission across Chemical Synapses","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Toll 
Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","TAK1 activates NFkB by phosp
horylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PE859,1402727-29-0,1402727290,CHEMBL3953399,PE-859,SCHEMBL13467316,SCHEMBL15474781,BCP29187,EX-A1441,EXA1441,BDBM50198624,GT-863,GT863,"PE-859;PE 859","PE859;PE 859",CS-6428,CS6428,BS-15351,BS15351,H
Y-12662,HY12662,J3.589.738K,T4077}

> <pdid>
PD064939

> <targets>
{A¦Â,tau}

> <classes>
{Neuroscience,"Cytoskeletal Signaling",Proteases/Proteasome,"Stem Cells"}

> <pubchem_cids>
{66571561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  2  0  0  0
   -0.7500    0.0400    0.0000 C   0  0  2  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  2  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
   -0.4900    0.5144    0.0000 O   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13 14  2  3
 14  4  1  0
 14 15  1  0
 11 16  1  1
  1 17  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18739

> <plate>
PLATE 007

> <well>
O3

> <supplier_cmpd_name>
Curcumenol

> <ctcr_id>
11776

> <supplier_cmpd_id>
T3669

> <smiles>
[C@@H]1(CC[C@@H]2[C@@]31CC(=C(C)C)[C@](O3)(C=C2C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curcumenol,19431-84-6,19431846,(+)-Curcumenol,(+)Curcumenol,"BRN 3094585","5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-","5betaGuiaia7(11),9dien8alphaol, 5,8epoxy",DTXSID0058011,HMS3885G10,HY-N2
259,HYN2259,ZINC1648536,8078AH,s3874,AKOS030529143,CCG-266822,CCG266822,CS-0019588,CS0019588,431C846,Q-100237,Q100237,T3669}

> <pdid>
PD056700

> <targets>
{CYP450,Cytochrome P450}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{167812}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    6.4971    0.7567    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 15 19  1  0
 13 20  1  0
  9 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 23 28  1  0
  4 29  1  0
  3 30  1  0
  2 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18740

> <plate>
PLATE 007

> <well>
O4

> <supplier_cmpd_name>
Guaijaverin

> <ctcr_id>
12453

> <supplier_cmpd_id>
T4S0578

> <smiles>
C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Guaijaverin,Reynoutrin,Quercetin-3-D-xyloside;Reinutrin,Quercetin3Dxyloside;Reinutrin,549-32-6,549326,quercetin-3-o-xyloside,quercetin3oxyloside,quercetin-3-O-pentoside,quercetin3Opentoside,MEGxp0_00
0184,MEGxp0000184,MEGxp0-000184,"MEGxp0 000184",SCHEMBL3641504,ACon1_001252,ACon1001252,ACon1-001252,"ACon1 001252",30370-87-7,30370877,BCP29939,FT-0775544,FT0775544,FT-0775732,FT0775732,BRD-A12825268
-001-01-8,BRDA12825268001018,T4S0578}

> <pdid>
PD087542

> <targets>
{Antioxidant,"urease inhibitor"}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5878729}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  7  1  0
 17 18  1  6
 18 19  2  0
  5 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24  3  1  0
 24 25  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18741

> <plate>
PLATE 007

> <well>
O5

> <supplier_cmpd_name>
Gentiopicrin

> <ctcr_id>
5175

> <supplier_cmpd_id>
T2770

> <smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GRIN2B}

> <broad_moa>
{"glutamate receptor downregulator"}

> <synonyms>
{Gentiopicroside,Gentiopicrin,20831-76-9,20831769,UNII-0WE09Z21RC,UNII0WE09Z21RC,0WE09Z21RC,CHEBI:5321,"Gentiopicroside, >=98 (HPLC)","Gentiopicrin,(S)",MLS002473254,SCHEMBL154304,CHEMBL508320,MEGxp0_
000872,MEGxp0000872,MEGxp0-000872,"MEGxp0 000872",POLYPROPYLENEGLYCOL4000,ACon1_001284,ACon1001284,ACon1-001284,"ACon1 001284",DTXSID40878043,HMS21,T2770,1504604,GENTIOPICROSIDE}

> <pdid>
PD039996

> <targets>
{Cytochrome P450,HCV}

> <classes>
{antimalarial,larvicide,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{88708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 50  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -2.6044   -2.9986    0.0000 C   0  0  1  0  0  0
   -3.9039   -3.7478    0.0000 C   0  0  1  0  0  0
   -3.9049   -5.2478    0.0000 C   0  0  2  0  0  0
   -2.6063   -5.9987    0.0000 O   0  0
   -1.3068   -5.2495    0.0000 C   0  0  2  0  0  0
   -1.3058   -3.7495    0.0000 C   0  0  2  0  0  0
   -0.0040   -3.0027    0.0000 O   0  0
    1.2942   -3.7558    0.0000 C   0  0
    2.5953   -3.0094    0.0000 O   0  0
    1.2905   -5.2558    0.0000 C   0  0
   -0.0091   -6.0034    0.0000 O   0  0
   -0.0122   -7.5043    0.0000 C   0  0
    1.2855   -8.2582    0.0000 C   0  0
    1.2824   -9.7590    0.0000 C   0  0
    2.5784  -10.5145    0.0000 C   0  0
    2.5722  -12.0144    0.0000 C   0  0
    1.2701  -12.7591    0.0000 C   0  0
   -0.0259  -12.0038    0.0000 C   0  0
   -0.0197  -10.5038    0.0000 C   0  0
    1.2639  -14.2591    0.0000 O   0  0
    3.8681  -12.7698    0.0000 O   0  0
   -5.2066   -5.9947    0.0000 C   0  0
   -6.5041   -5.2420    0.0000 O   0  0
   -5.2016   -2.9939    0.0000 O   0  0
   -5.1986   -1.4931    0.0000 C   0  0
   -3.8978   -0.7462    0.0000 O   0  0
   -6.4963   -0.7392    0.0000 C   0  0
   -6.4933    0.7616    0.0000 C   0  0
   -7.7910    1.5155    0.0000 C   0  0
   -7.7901    3.0155    0.0000 C   0  0
   -9.0887    3.7663    0.0000 C   0  0
  -10.3882    3.0172    0.0000 C   0  0
  -10.3892    1.5172    0.0000 C   0  0
   -9.0906    0.7663    0.0000 C   0  0
  -11.6868    3.7680    0.0000 O   0  0
   -9.0877    5.2663    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 24 29  1  0
 11 30  1  6
 30 31  1  0
 10 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 37  1  0
 40 43  1  0
 39 44  1  0
  5 45  1  6
  4 46  1  6
  3 47  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18742

> <plate>
PLATE 007

> <well>
O6

> <supplier_cmpd_name>
2'-acetylacteoside

> <ctcr_id>
12454

> <supplier_cmpd_id>
T6102

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'ACETYLACTEOSID,2-Acetylacteoside,2Acetylacteoside,94492-24-7,94492247,2'-Acetylacteoside,2'Acetylacteoside,MFCD25977378,ZINC85487047,T6102,2'-acetylacteoside}

> <pdid>
PD124371

> <targets>
{"Aldose reductase",Antioxidant}

> <classes>
{Endocrinology/Hormones,oxidation-reduction}

> <pubchem_cids>
{21629996}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18743

> <plate>
PLATE 007

> <well>
O7

> <supplier_cmpd_name>
TMS

> <ctcr_id>
11806

> <supplier_cmpd_id>
T3585

> <smiles>
COc1cc(c(cc1)/C=C/c1cc(cc(c1)OC)OC)OC

> <pd_targets>
{CYP1A1,CYP1A2,CYP1B1,POL}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 1A1","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{24144-92-1,24144921,tms,"2,3',4,5'-tetramethoxystilbene","2,3',4,5'tetramethoxystilbene","(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene","(E)1(3,5Dimethoxystyryl)2,4dimethoxybenzene","2,4,3',5'-te
tramethoxystilbene","2,4,3',5'tetramethoxystilbene","(E)-2,3',4,5'-tetramethoxystilbene","(E)2,3',4,5'tetramethoxystilbene",CHEMBL46909,20578-92-1,20578921,1-((E)-2-(2,1((E)2(2,4-dimethoxyphenyl)ethen
yl)-3,4dimethoxyphenyl)ethenyl)3,5-dimethoxybenzen,5dimethoxybenzen,T3585,TMS}

> <pdid>
PD021493

> <targets>
{"CYP450 1B1"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5354004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
   11.5035   -5.2462    0.0000 C   0  0
   10.1342   -4.6338    0.0000 N   0  0
    8.8339   -5.3815    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.3333   -3.0066    0.0000 C   0  0
    9.8249   -3.1660    0.0000 N   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  1  0
 25 10  1  0
 25 26  1  0
 26  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18744

> <plate>
PLATE 007

> <well>
O8

> <supplier_cmpd_name>
SGX-523

> <ctcr_id>
1515

> <supplier_cmpd_id>
T2293

> <smiles>
Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET,PIP4K2C,DYRK1A,MAP3K19,MAPK10,MAPK8,PDE3A,PDE3B,DYRK1B,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,Phosphodiesterase,"Protein Kinase","Phosphodiesterase 3","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Phosphodiesterase 3A","Tyrosine pr
otein kinase Met family","CMGC protein kinase DYRK family","STE protein kinase STE11 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Abl family","CMGC protein kinase Dyrk1 subfamily
","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","Lipid modifying kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile
 11","Sterile 20 kinases","TK: Tyrosine kinase","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family
","STE20 family","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","STE20 subfamily","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","Type 
X RTKs: HGF (hepatocyte growth factor) receptor family","Abl family"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle","Immune System",Disease,"Nervous system development","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Infectiou
s disease","Axon guidance","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Leishmania infection","Semaphorin interactions","Transcriptional Regula
tion by TP53","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Sema4D in semaphorin signaling","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","
Leishmania phagocytosis","Sema4D mediated inhibition of cell attachment and migration","Regulation of TP53 Activity through Acetylation","MAP kinase activation","FCGR3A-mediated phagocytosis","PI5P Re
gulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MET}

> <broad_moa>
{"hepatocyte growth factor receptor inhibitor"}

> <synonyms>
{GX52,SGX-523,SGX523,FT-0697187,FT0697187,SW219713-1,SW2197131,X7475,EC-000.2355,EC000.2355,W-5657,W5657,J-518184,J518184,BRD-K19477839-001-01-9,BRDK19477839001019,Q27088796,"Met Kinase Inhibitor VI, 
SGX523 - CAS 1022150-57-7","Met Kinase Inhibitor VI, SGX523  CAS 1022150577",1022150-57-7,1022150577,"SGX 523",UNII-WH8SQN09KJ,UNIIWH8SQN09KJ,WH8SQN09KJ,CHEMBL1236107,CHEBI:90624,C18H13N7S,BDBM,T2293,
S1112}

> <pdid>
PD003219

> <targets>
{c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{24779724}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
    1.3020    9.7509    0.0000 O   0  0
    2.6021   10.4990    0.0000 C   0  0
   -0.0001    7.5000    0.0000 C   0  0
   -1.2983    8.2531    0.0000 O   0  0
   -1.2962    9.7531    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  CHG  1  18   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18745

> <plate>
PLATE 007

> <well>
O9

> <supplier_cmpd_name>
Demethyleneberberine

> <ctcr_id>
12455

> <supplier_cmpd_id>
T4S0800

> <smiles>
Oc1cc2c3cc4ccc(OC)c(OC)c4c[n+]3CCc2cc1O

> <pd_targets>
{RAC1,CYP1B1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Biological oxidations","Axon guidance","Phase I - Functionalization of compounds","Semaphorin interactions","Cytochrome P450 - arrange
d by substrate type","Sema4D in semaphorin signaling","Endogenous sterols","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethyleneberberine,25459-91-0,25459910,"9,10-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2,3-diol","9,10dimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7ium2,3diol","Dehydrostepholidi
ne chloride",CHEMBL575979,NSC627882,C19H18NO4,CHEMBL379449,SCHEMBL2742479,DTXSID80180132,ZINC338118,HY-N0592,HYN0592,9,T4S0800}

> <pdid>
PD087557

> <targets>
{CYP17,HIF,NOS,AMPK,NF-ºB}

> <classes>
{Metabolism,Angiogenesis,Immunology/Inflammation,Epigenetics,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{363209}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
   -5.6404    2.0837    0.0000 C   0  0
   -4.2052    2.5196    0.0000 C   0  0
   -3.8654    3.9806    0.0000 O   0  0
   -3.1098    1.4936    0.0000 O   0  0
   -3.4500    0.0300    0.0000 C   0  0
   -4.9600   -0.3000    0.0000 C   0  0
   -5.6500   -1.6600    0.0000 C   0  0
   -7.1499   -1.6430    0.0000 O   0  0
   -4.9600   -3.1000    0.0000 O   0  0
   -3.4500   -3.4300    0.0000 C   0  0  1  0  0  0
   -2.0017   -3.8204    0.0000 C   0  0
   -4.5747   -4.4224    0.0000 C   0  0
   -2.2500   -2.4700    0.0000 C   0  0  2  0  0  0
   -0.9100   -3.2400    0.0000 C   0  0
    0.4100   -2.4700    0.0000 C   0  0
    1.7107   -3.2171    0.0000 O   0  0
    0.4100   -0.9400    0.0000 C   0  0  2  0  0  0
    1.2741   -1.4433    0.0000 C   0  0
   -0.9100   -0.1500    0.0000 C   0  0  2  0  0  0
   -0.9100    1.3600    0.0000 C   0  0
    0.4100    2.1300    0.0000 C   0  0
    1.7500    1.3600    0.0000 C   0  0  1  0  0  0
    1.7500    2.8600    0.0000 C   0  0
    3.0900    2.1300    0.0000 C   0  0  1  0  0  0
    4.4300    1.3400    0.0000 O   0  0
    4.4300   -0.1500    0.0000 C   0  0
    5.7324   -0.8941    0.0000 O   0  0
    3.0900   -0.9400    0.0000 C   0  0  1  0  0  0
    1.7500   -1.7300    0.0000 O   0  0
    1.7500   -0.1800    0.0000 C   0  0  2  0  0  0
    3.0984    3.6307    0.0000 C   0  0
    4.3129    4.4888    0.0000 C   0  0
    3.8513    5.9160    0.0000 C   0  0
    2.3513    5.9180    0.0000 O   0  0
    1.8859    4.4921    0.0000 C   0  0
   -2.2500   -0.9200    0.0000 C   0  0  1  0  0  0
   -2.1390    0.5759    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 30 29  1  1
 30 28  1  0
 30 22  1  0
 30 17  1  0
 24 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
 19 36  1  0
 36  5  1  0
 36 13  1  0
 36 37  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18746

> <plate>
PLATE 007

> <well>
O10

> <supplier_cmpd_name>
Nomilin

> <ctcr_id>
12456

> <supplier_cmpd_id>
T3672

> <smiles>
CC(=O)OC5CC(=O)O[C@@](C)(C)[C@@H]6CC(=O)[C@]3(C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)[C@H]1O[C@]123)c4ccoc4)[C@@]56C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nomilin,1063-77-0,1063770,"Nomilin, analytical standard",HMS3886C11,s5045,AKOS025311248,CCG-269809,CCG269809,063N770,Q-100042,Q100042,1704050-75-8,1704050758,T3672}

> <pdid>
PD080478

> <targets>
{MAPK}

> <classes>
{MAPK}

> <pubchem_cids>
{46783795}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.7246    3.6987    0.0000 C   0  0
    1.9792    5.0003    0.0000 C   0  0
    1.9603    6.5010    0.0000 C   0  0
    1.0269    7.6485    0.0000 C   0  0
    1.5597    9.0507    0.0000 C   0  0
    3.0405    9.2903    0.0000 C   0  0
    3.5733   10.6924    0.0000 F   0  0
    3.9883    8.1277    0.0000 C   0  0
    5.4691    8.3673    0.0000 F   0  0
    3.4555    6.7255    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.4129   -6.4199    0.0000 O   0  0
   -0.9247   -6.6138    0.0000 C   0  0
   -0.3476   -7.9993    0.0000 C   0  0
    1.1398   -8.1931    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
 23 35  1  0
 35 20  1  0
 35 36  2  0
 36  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18747

> <plate>
PLATE 007

> <well>
O11

> <supplier_cmpd_name>
Ticagrelor

> <ctcr_id>
3171

> <supplier_cmpd_id>
T0179

> <smiles>
CCCSc1nc(NC2CC2c3ccc(F)c(F)c3)c4nnn(C5CC(OCCO)C(O)C5O)c4n1

> <pd_targets>
{SLC29A1,P2RY12}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","Family A G protein-coupled receptor","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","SLC28 and SLC29 fam
ilies of nucleoside transporters","Nucleotide-like receptor (family A GPCR)","SLC29 Facilitative nucleoside transporter family","Purine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","SLC28 and SLC29 families of nucleoside transporters","P2Y receptors","SLC29 family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","SLC-mediated transmembrane transport","Signaling by GPCR","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","Tran
sport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{2096989-55-6,2096989556,2096989-56-7,2096989567,"Ticagrelor  Form",SCHEMBL2157189,"Ticagrelor Related Compound 16",HMS3652C10,HMS3740I11,BCP05311,STL453527,AKOS026749815,NCGC00389785-01,NCGC003897850
1,AK-59715,AK59715,DB-015849,DB015849,FT-0675226,FT0675226,FT-0699670,FT0699670,"AR-C 126532XX;AZD 6140;AZD6140;AZD-614","ARC 126532XX;AZD 6140;AZD6140;AZD614",T0179,S4079,Ticagrelor}

> <pdid>
PD009197

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22052291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5434   -9.7160    0.0000 O   0  0
    1.9983   -8.3186    0.0000 C   0  0
    2.9357   -7.1465    0.0000 C   0  0  1  0  0  0
    4.4186   -7.3727    0.0000 O   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9879    2.6747    0.0000 N   0  0
   -6.4214    2.2303    0.0000 C   0  0
   -6.7502    0.7667    0.0000 C   0  0
   -8.1821    0.3196    0.0000 C   0  0
   -9.2852    1.3360    0.0000 C   0  0
  -10.7170    0.8889    0.0000 F   0  0
   -8.9564    2.7996    0.0000 C   0  0
   -7.5246    3.2467    0.0000 C   0  0
   -7.1959    4.7102    0.0000 F   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 15 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 10  1  0
 30 31  2  0
 31  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18748

> <plate>
PLATE 007

> <well>
O12

> <supplier_cmpd_name>
Skepinone-L

> <ctcr_id>
7402

> <supplier_cmpd_id>
T6130

> <smiles>
OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1

> <pd_targets>
{MAPK14,MAPK11,HSPB1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Innate Immune System","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","ESR-mediated signaling","Toll Like Receptor 5 (TLR5) Cascade","Extra-nucle
ar estrogen signaling","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription facto
rs"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Skepinone-L,SkepinoneL,1221485-83-1,1221485831,"Skepinone L",CHEMBL2152944,3que,3FF,SCHEMBL2686103,C24H21F2NO4,AOB4016,DTXSID30669907,BCP04105,EX-A2161,EXA2161,BDBM50392175,s7214,ZINC82165247,CCG-268
943,CCG268943,CS-0941,CS0941,HY-15300,HY15300,SW219942-1,SW2199421,X5940,W-5951,W5951,Q27453778,S7214}

> <pdid>
PD003305

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{45279963}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18749

> <plate>
PLATE 007

> <well>
O13

> <supplier_cmpd_name>
alpha-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
T3698

> <smiles>
C/C=C/c1cc(c(cc1OC)OC)OC

> <pd_targets>
{HMGCR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-d
erived SPMs","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"cytochrome P450 inhibitor","HMGCR inhibitor"}

> <synonyms>
{LPHAASARON,alpha-Asarone,alphaAsarone,Asarone,2883-98-9,2883989,TRANS-ASARONE,TRANSASARONE,trans-Isoasarone,transIsoasarone,Azaron,trans-Isoasaron,transIsoasaron,Asaron,"Asarum camphor","1,2,4-Trimet
hoxy-5-(1-propenyl)benzene","1,2,4Trimethoxy5(1propenyl)benzene",494-40-6,494406,"2,4,5-Trimethoxy-1-propenylbenzene","2,4,5Trimethoxy1propenylbenzene",UNII-DQY9PNE5FK,UNIIDQY9PNE5FK,alpha-Asaron,alph
aAsaron,(E)-1,(E)1,2,4-Trim,4Trim,T3698,T4S1962,beta-Asarone}

> <pdid>
PD017561

> <targets>
{HMGCR,CYP2D6,CYP3A4,GABA Receptor}

> <classes>
{Metabolism,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{636822}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18  8  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18750

> <plate>
PLATE 007

> <well>
O14

> <supplier_cmpd_name>
SB202190

> <ctcr_id>
90

> <supplier_cmpd_id>
T2301

> <smiles>
Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{EGFR,MAPK11,MAPK14,ALDH1A1,HPGD,CYP2C9,CSNK1A1,MAPK10,RIPK2,TNIK,LEF,AMPC,BRD4,BRDT,TUBA1A,PRKACA,MAPK8,BRAF,CIT,CSNK1E,MAPK12,RPS6KA1,MAPK1,ACVR1B,GSK3B,MAPK9,RAF1,GAK,PRKACB,MAP2K2,ACVR2B,COQ8B,TSH
R,ROS1,HSD17B10,KDM4E,FRK,STK36,PTK6,MAPT,BLM,TTK,CYP2C19,THPO,CDC42BPG,EPHA7,RPS6KA6,STK32B,HTR2A,ERBB4,CSNK1A1L,NTRK3,CYP2D6,CYP3A4,LATS2,IGF1R,DDR1,DDR2,SLK,NLK,CSNK1D,NTRK2,GMNN,CYP1A2,TTBK1,LMNA,
NFKB1,EPHA6,MAPK13,CDC42BPB,TTBK2,ALOX5,CLK4,PRKD3,NFO,PMP22,ALOX15,MAP4K4,GCGR,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Structural protein","Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Kinase,Oxidoreductase,"Cytochrome P450",Protease,Hydrol
ase,Reader,"Family A G protein-coupled receptor",Eraser,"Family B G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Peptide receptor (family A GPC
R)","Lysine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family B GPCR)","TK protein kinase group","CMGC protein kina
se group","Cytochrome P450 family 2C","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Metallo protease MAE clan","AGC protein kinase group","Other protein kinase grou
p","Atypical protein kinase group","Glycohormone receptor","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CAMK pr
otein kinase group","Glucagon-like receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CK1 protein kinase CK1 family","TKL protein kinase RIPK fami
ly","STE protein kinase STE20 family","Metallo protease M34 family","AGC protein kinase PKA family","TKL protein kinase RAF family","AGC protein kinase DMPK family","AGC protein kinase RSK family","TK
L protein kinase STKR family","CMGC protein kinase GSK family","Other protein kinase NAK family","STE protein kinase STE7 family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Sev fam
ily","Tyrosine protein kinase Src family","Other protein kinase ULK family","Other protein kinase TTK family","Cytochrome P450 2C19","Tyrosine protein kinase Eph family","AGC protein kinase YANK famil
y","Serotonin receptor","Tyrosine protein kinase Trk family","Cytochrome P450 2D6","Cytochrome P450 3A4","AGC protein kinase NDR family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
DDR family","Cytochrome P450 1A1","CMGC protein kinase CLK family","CAMK protein kinase PKD family","Glucagon receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","STE pro
tein kinase MSN subfamily","AGC protein kinase CRIK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 
subfamily","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GEK subfamily","CK1 protein kinase CK1-a","STE protein kinase SLK subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Bromodomain-containing proteins",Tubulins
,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CK1: Case
in kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","AGC: Containing PKA",PKG,"PKC fam
ilies",Atypical,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","CYP3 family","CYP1 family",Lipoxygenases,"CAMK: Calcium/calmodulin-dependent protein 
kinases","Glucagon receptor family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE20 family","Bromodomain kinas
e (BRDK) family","Protein kinase A (PKA) family","DMPK family","RSK family","Glycogen synthase kinase (GSK) family","Other protein kinases","STE7 family","ABC1 family","YANK family","NDR family","Tau 
tubulin kinase (TTBK) family","CLK family","Protein kinase D (PKD) family","Receptor tyrosine kinases (RTKs)","p38 subfamily","JNK subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","RAF family","Other DMPK family kinases","RSK subfamily","ERK subfamily","Receptor serine/threonine kinase (RSTK) family","GSK subfamily","Numb-associated kinase (NAK) family","ABC1-B subfam
ily","Non-receptor tyrosine kinases (nRTKs)","Unc-51-like kinase (ULK) family","TTK family","GEK subfamily","SLK subfamily","nmo subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XVII RTKs: ROS receptors","Src family","Type XIII RTKs: Ephrin receptor family","Type VII RTKs: Neurotrop
hin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Cellular responses to external stimuli","Cell Cycle","Developmental Biology","Vesicle-mediated transport","Neuronal System","DNA Repair",Hemo
stasis,"Extracellular matrix organization","Organelle biogenesis and maintenance","Signaling by GPCR","Innate Immune System","Biological oxidations","Metabolism of lipids","Diseases of signal transduc
tion by growth factor receptors and second messengers","Cellular responses to stress","Infectious disease",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Signaling by NOD
AL","MAPK family signaling cascades","Membrane Trafficking","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","DNA Doub
le-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","Signaling by Hippo","Non-integrin membrane-ECM interactions","Signaling by WNT","Cytokine Signal
ing in Immune system","Cilium Assembly","GPCR downstream signalling","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)
","Signaling by WNT in cancer","Cellular Senescence","Uptake and actions of bacterial toxins","SARS-CoV Infections","Mitotic G2-G2/M phases","Signaling by NTRKs","RHO GTPase Effectors","Regulation of 
signaling by NODAL","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Leishmania infection","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","
Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Axon guidance","GPCR ligand 
binding","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Beta-catenin independent WNT signaling","M Phase","Signaling by Interleukins","Anchoring of the basal body to the plasma m
embrane","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Melanin biosynthesis","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Ethano
l oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Signaling by AMER1 mutants","Oxidative Stress Induced Senescence","Uptake and function of anthrax toxins
","Potential therapeutics for SARS","G2/M Transition","Signaling by NTRK1 (TRKA)","RHO GTPases activate CIT","SARS-CoV-1 Infection","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","CaM 
pathway","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","EPH-Ephrin signaling","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK3 (TRKC)","IGF1R signaling cascade","Ca2+ pathway","G1/S Transition","Mitotic Metaphase and Anaphase","Inte
rleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Sphingolipid de novo biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Bios
ynthesis of D-series resolvins",Xenobiotics,"Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","Signalling to ERKs","SARS-CoV-1 Genome Replication and Transcription","N
egative regulation of MAPK pathway","Calmodulin induced events","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associated ev
ents in G1","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","EPHA-mediated growth cone collapse","Amine ligand-binding receptors","Activated NTRK3 signals through P
I3K","Biosynthesis of maresins","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Activation of the pre-replicative complex","Mitotic Anaphase","Interleukin-1 signaling","Biosynt
hesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","MAP kinase activation","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ER
K activation events","Signalling to RAS","Replication of the SARS-CoV-1 genome","Negative feedback regulation of MAPK pathway","PKA-mediated phosphorylation of CREB","ADORA2B mediated anti-inflammator
y cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serot
onin receptors","Long-term potentiation","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE)
 Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events m
ediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","p38MAPK events","PKA activation","Frs2-mediated activation","Pr
esynaptic phase of homologous DNA pairing and strand exchange","RSK activation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","CREB phospho
rylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 202190",152121-30-7,152121307,SB-202190,SB202190,FHPI,"SB202190 (FHPI)",4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)1Himidazole,U
NII-PVX798P8GI,UNIIPVX798P8GI,4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole,4(4fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)imidazole,CHEBI:79090,4-(4-(4-fluorophenyl),4(4(4fluorophenyl),T
2301,"EMD 559388",1264,EI-294,S1077,559388}

> <pdid>
PD002796

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{5169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 N   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9100   -8.2497    0.0000 C   0  0
    3.9100   -9.7497    0.0000 C   0  0
    2.6110  -10.4997    0.0000 C   0  0
    2.6110  -11.9997    0.0000 Cl  0  0
    1.3119   -9.7497    0.0000 C   0  0
    1.3119   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18751

> <plate>
PLATE 007

> <well>
O15

> <supplier_cmpd_name>
Difubenzuron

> <ctcr_id>
3950

> <supplier_cmpd_id>
T7088

> <smiles>
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DIFLUBENZURON,35367-38-5,35367385,Difluron,Dimilin,Larvakil,Duphacid,Micromite,Astonex,"Dimilin G1","Dimilin G4","Dimilin ODC-45","Dimilin ODC45","Dimilin WP-25","Dimilin WP25","Thompson Hayward 6040
","Thompson-hayward TH6040","Thompsonhayward TH6040","Philips-duphar PH 60-40","Philipsduphar PH 6040",1-(4-Chlorophenyl)-3-(2,1(4Chlorophenyl)3(2,6-d,6d,T7088,1505171,Difubenzuron}

> <pdid>
PD000583

> <targets>
{}

> <classes>
{"inhibits melanosome synthesis",insecticide}

> <pubchem_cids>
{37123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.9619    8.6141    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 12 20  2  0
 20 21  1  0
 21 10  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18752

> <plate>
PLATE 007

> <well>
O16

> <supplier_cmpd_name>
SB203580

> <ctcr_id>
4877

> <supplier_cmpd_id>
T1764

> <smiles>
C[S](=O)c1ccc(cc1)c2[nH]c(c3ccc(F)cc3)c(n2)c4ccncc4

> <pd_targets>
{TNNI3K,GSK3B,RPS6KA6,MAPK14,MAPK11,MAPK12,MAPK13,TGFBR1,ACVR1B,LCK,TYK2,NLK,KMT2A,MEN1,HSD17B10,CSNK1A1,RAF1,MAPK9,EGFR,CYP2D6,TTK,RIPK2,GAK,CSNK1D,BRAF,MAP2K1,MAP2K2,CYP1A2,CYP3A4,HTR4,FRK,MAPK10,ST
K36,PTK6,SLK,TNIK,CDC42BPG,CDPK1,TXK,CDC42BPB,MAPK-1,RPS6KA1,EPHA6,SRC,MAPK1,STK32B,LEF,ERBB4,ALDH1A1,EPHB2,CSNK1E,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,CYP2C9,CYP2C19,MAPK
8,MAP4K4,MET,CIT,COQ8B,TGFBR2,PTGS1,ABL1,SIK2,KDM4E,SIK3,STK32A,ALOX5,TEK,DDR2,P2RX7,DDR1,ALOX15,HPGD,MAP2K5,FLT4,MAP3K20,CSNK1A1L,CDC42BPA,GCGR,PRKACA,PRKACB,PRKACG,TSHR,MINK1,BMPR1B,PIP5K1C,PRKD2,EP
HB6,TBXAS1,PDE5A,ADORA1,ADORA2A,CHRM1,ERBB2,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Unclassified protein",Kinase,Reader,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,"Ligand-gat
ed ion channel","Family B G protein-coupled receptor",Transferase,Phosphodiesterase,"Protein Kinase",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","P2X receptor","Peptide receptor (family B GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 5","Phosphodies
terase 5","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Cytochrome P450 family 2D","Other protein kinase group
","STE protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK 
protein kinase group","Jumonji domain-containing","Glucagon-like receptor","Glycohormone receptor","Cytochrome P450 family 5A","Phosphodiesterase 5A","Nucleotide-like receptor (family A GPCR)","TKL pr
otein kinase MLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyros
ine protein kinase JakA family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","Cytochrome P450 2D6","Other protein kinase TTK family","TKL prote
in kinase RIPK family","Other protein kinase NAK family","STE protein kinase STE7 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Serotonin receptor","Other protein kinase ULK family","STE protei
n kinase STE20 family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase YANK family","Metallo protease M34 family","AGC pr
otein kinase PKC family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Met family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Abl family","CAMK protein kina
se CAMK1 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","Glucagon receptor","AGC protein kinase PKA family","CAMK protein kina
se PKD family","Cytochrome P450 5A1","Adenosine receptor","Acetylcholine receptor","TKL protein kinase HH498 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase p38 subfamily","TKL prot
ein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinase JNK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","AGC protein kinase GEK 
subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","AGC protein kinase CRIK subfamily","Atypical protein kinase ABC1-A subfamily","TKL protein kinase STKR Type 2 subfamily"
,"CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Ligand-gated ion cha
nnels","Cyclic nucleotide turnover/signalling","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase
 1","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","5-Hydroxytryptamine receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,Cyclooxygenase,"CA
MK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"P2X receptors","Prostaglandin synthases","Glucagon receptor family","Glycoprotein hormone receptors","
Lipid modifying kinases",CYP5,"CYP7 and CYP8 families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors","Acetylcholine receptors (muscarinic)","TKL: Tyrosine kinase-like","Gly
cogen synthase kinase (GSK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Other protein kinases","STE20 family","DMPK fam
ily","YANK family","STE7 family","ABC1 family","CAMK-like (CAMKL) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase D (PKD) family","Mixed Lineage Kinas
e (MLK) family","GSK subfamily","RSK subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","nmo subfamily","RAF family","JNK subfamily","R
eceptor tyrosine kinases (RTKs)","TTK family","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","SLK subfamily","MSN subfamily
","GEK subfamily","ERK subfamily","Other DMPK family kinases","ABC1-B subfamily","QIK subfamily","HH498 subfamily","Type I receptor serine/threonine kinases","Src family","Janus kinase (JakA) family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II receptor seri
ne/threonine kinases","Abl family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Immune System","Developmental Biology","Signal Transduction",Metabolism,"Vesicle-mediated transport","Cell Cycle","Cellular responses to external stimuli","Extracellular ma
trix organization",Hemostasis,"Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Cytokine Signaling in Immune system","Signaling by WNT","Metabolism of amino acids and derivatives","MAPK family signaling cascades","Signaling by GPCR","Biological oxidations","Sig
naling by Receptor Tyrosine Kinases","Membrane Trafficking",Mitotic,"Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Nervous system development","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by TGFB family members","Platelet homeostasis","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","HIV Infection","Interferon Signaling","Beta-catenin independent WNT sig
naling","Branched-chain amino acid catabolism","Signaling by WNT in cancer","MAPK1/MAPK3 signaling","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by NTRKs","trans-
Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tra
nsition","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Axon guidance","Uptake and actions of bacterial toxins","RHO GTPase Effectors","Fatty acid metabolism","Signaling by VEGF","Sign
aling by BMP","Sphingolipid metabolism","Nitric oxide stimulates guanylate cyclase","GPCR ligand binding","Melanin biosynthesis","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic e
vents","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Interferon alpha/beta signaling","Ca2+ pathway","Signaling by AMER1 mutants","R
AF/MAP kinase cascade","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Golgi Associated Vesicle Biogenesis","G2/M Transition","Biosynthesis 
of DHA-derived SPMs","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Uptake and 
function of anthrax toxins","Ethanol oxidation","Semaphorin interactions","RHO GTPases activate CIT","Arachidonic acid metabolism","Parasite infection","Biosynthesis of DPA-derived SPMs","Cell recruit
ment (pro-inflammatory response)","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","cGMP effects","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Genome Replication and Trans
cription","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathog
enesis","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"
Signalling to ERKs","Centrosome maturation","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associ
ated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Leishmania phagocyt
osis","Biosynthesis of DPAn-3 SPMs","Purinergic signaling in leishmaniasis infection","Biosynthesis of D-series resolvins","Signalling to ERK5","VEGF binds to VEGFR leading to receptor dimerization","
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion",Eicosanoids,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Replication of the SARS-CoV-1 genome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Neg
ative feedback regulation of MAPK pathway","EGFR Transactivation by Gastrin","CYP2E1 reactions","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the centroso
me","Prolonged ERK activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","
Long-term potentiation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derive
d protectins and resolvins","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","RSK activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Frs2-mediated ac
tivation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,CYP2D6,CYP3A4,GAK,GSK3B,LCK,MAPK1,MAPK10,MAPK11,MAPK12,MAPK14,MAPK8,MAPK9,PRKCA,RAF1,RIPK2,ROCK1,RPS6KB1,SGK1,SRC,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{B20358,152121-47-6,152121476,"SB 203580",SB-203580,SB203580,4-(4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4methylsulfinylphenyl)1Himidazol5yl)pyridine
,4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4methylsulfinylphenyl)5(4pyridyl)1Himidazole,"RWJ 64809",4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)ph,4(4Fluor
ophenyl)2(4(methylsulfinyl)ph,"EMD 559389",S1076,EI-286,559389}

> <pdid>
PD004782

> <targets>
{"p38 MAPK","P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{176155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7552   -9.1697    0.0000 Br  0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 O   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
    1.2449   -5.8157    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18753

> <plate>
PLATE 007

> <well>
O17

> <supplier_cmpd_name>
Benzbromarone

> <ctcr_id>
6114

> <supplier_cmpd_id>
T1274

> <smiles>
CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3

> <pd_targets>
{PLIN5,CYP2C19,AKR1C1,MAPT,HIF1A,SKA,ENV,RECA,EYA3,CYP2C9,KMT2A,MEN1,MAPK1,USP2,GROES,GROL,GUAB,PLIN1,SLC22A12,HSD17B10,ALD,ABCB11,S1PR1,LMNA,TSHR,CYP1A2,RECQL,ALDH1A1,DNAB,PA,PTPN1,HPGD,CYP2J2,CYP3A4
,NCOR2,PPARG,POLB,EYA2,HSPD1,HSPE1,MAPK14,SLC16A1,SLC22A6,ABCC2,ADORA3,ABCC1,HTR2B,SLC16A7,ABCC4,FFP,BIRC5,CALM1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Surface antigen","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Cytochrome P450",Oxido
reductase,Kinase,Hydrolase,Reader,Protease,"Electrochemical transporter","Primary active transporter","Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor","Cytochrome P450 family 2",Br
omodomain,"Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","ATP-binding cassette","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450
 family 1","Protein Phosphatase","Metallo protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","CMGC protein kinase group","Cysteine protease CA clan
","SLC22 family of organic cation and anion transporters","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein phosphatas
e","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","SLC16 family of monocarboxylate transporters","ABCC subfamily","Nucleotide-like receptor (fam
ily A GPCR)","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Cysteine protease C19 family","EDG receptor","Cytochrome P450 1A1","Metallo protease M
1 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily",Transfe
rase}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","G protein-coupled 
receptors",Phosphatases,"Eicosanoid turnover","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","SLC22 family of organic cation and 
anion transporters","ABCB subfamily","Lysophospholipid (S1P) receptors","Glycoprotein hormone receptors","CYP1 family","Protein tyrosine phosphatases non-receptor type (PTPN)","Prostaglandin synthases
","CYP3 family","SLC16 family of monocarboxylate transporters","ABCC subfamily","Adenosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-
specific protease","Urate transporter","Organic anion transporters (OATs)","ERK subfamily","p38 subfamily","Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Cellular responses to external stimuli","DNA Repair","Immune System","Gene expression (Transcription)","Transport of small molecules","Signal Transduction","Cell Cycle",
Disease,Hemostasis,"Biological oxidations","Metabolism of lipids","Transmission across Chemical Synapses","Cellular responses to stress","DNA Double-Strand Break Repair","Innate Immune System","RNA Po
lymerase II Transcription","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Signaling by GPCR",Mitotic,"Infectious disease","Base Excision Repair","Disorders of tran
smembrane transporters","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transm
ission","Cellular response to hypoxia","DNA Double Strand Break Response","Toll-like Receptor Cascades","Generic Transcription Pathway","Triglyceride metabolism","Transport of bile salts and organic a
cids","metal ions and amine compounds","Branched-chain amino acid catabolism","GPCR ligand binding","M Phase","Leishmania infection","Influenza Infection","Biosynthesis of specialized proresolving med
iators (SPMs)","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","ABC transporter disorders","Fatty acid metabolism","Response to elevated platelet cytosolic Ca2+","Cytochrome P450 -
 arranged by substrate type","Bile acid and bile salt metabolism","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Rec
ruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabol
ism","Organic cation/anion/zwitterion transport","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Ethanol oxidation","Export of Viral 
Ribonucleoproteins from Nucleus","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC1
6A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective ABCC2 causes DJS","Arachidonic acid metabolism","Platelet degranulation",Xenobiotics,"Synthesis of bile acids and bile salts",
"Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Organic anion transport","Lysosphingolipid and LPA receptors","Mitotic Anaphase","Ant
i-inflammatory response favouring Leishmania parasite infection","NEP/NS2 Interacts with the Cellular Export Machinery","MECP2 regulates neuronal receptors and channels","Biosynthesis of D-series reso
lvins","Fatty acids","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","Nucleotide-like (purinergic) receptors","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Amine ligand
-binding receptors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expressi
on and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation
 of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Separation of Sister Chromat
ids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{ABCC1}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{benzbromarone,3562-84-3,3562843,Desuric,Benzbromaron,Urinorm,Normurat,Uricovac,Minuric,Exurate,Hipurik,Azubromaron,Narcaricin,"L 2214-Labaz","L 2214Labaz","Uroleap (TN)","MJ 10061","Methanone, (3,5-d
ibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-","Methanone, (3,5dibromo4hydroxyphenyl)(2ethyl3benzofuranyl)",3,5-Dibromo-4-,5Dibromo4,T1274,NSC85433,SAM001246877,1505971,Prestw-370,"NSC 85433",Benzb
romarone,CPD000058310,BENZBROMARONE}

> <pdid>
PD000253

> <targets>
{}

> <classes>
{uricosuric}

> <pubchem_cids>
{2333}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18754

> <plate>
PLATE 007

> <well>
O18

> <supplier_cmpd_name>
PD 169316

> <ctcr_id>
1408

> <supplier_cmpd_id>
T2432

> <smiles>
[O-][N+](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{GMNN,RECQL,MAPT,THRB,THPO,NFKB1,PMP22,BLM,CHRM1,ALOX5,LMNA,NS1,MAPK1,KMT2A,MEN1,CYP3A4,ALDH1A1,NPSR1,TYR,MTOR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator",Protease,"Nuclear receptor","Family A G protein-coupl
ed receptor",Oxidoreductase,Kinase,Reader,"Cytochrome P450","Cysteine protease","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrom
e P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 
3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","1.-.-.- Oxidoreductases","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","P
hosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Metabolism of proteins",Hemostasis,"Immune System","Developmental Biology","DNA Repair","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)",Mito
tic,"Transmission across Chemical Synapses","Post-translational protein modification","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Nervous system developmen
t","DNA Double-Strand Break Repair","Signaling by GPCR","Metabolism of lipids","Innate Immune System","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives","RNA Poly
merase II Transcription","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Platelet Aggregation (Plug Formation)","Signaling by Inte
rleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Toll-
like Receptor Cascades","Phase I - Functionalization of compounds","Leishmania infection","Melanin biosynthesis","Generic Transcription Pathway","G1/S Transition","Activation of NMDA receptors and pos
tsynaptic events","SUMO E3 ligases SUMOylate target proteins","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like 
receptors)","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Leishmania parasite growth
 and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Interleukin-1 signaling
","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins"
,"Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous D
NA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Biosynthesis of ma
resin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PD 169316",152121-53-4,152121534,"152121 53 4",PD-169316,PD169316,4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4nitrophenyl)1Himidazol5yl)pyridine,"4 (4 (4 f
luorophenyl) 2 (4 nitrophenyl) 1H imidazol 5",T2432,"EMD 513030",513030}

> <pdid>
PD002750

> <targets>
{"P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{4712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18755

> <plate>
PLATE 007

> <well>
O19

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
T2838

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    3.8973    3.7504    0.0000 C   0  0  2  0  0  0
    2.5983    3.0004    0.0000 C   0  0  2  0  0  0
    1.2993    3.7504    0.0000 C   0  0  1  0  0  0
    1.2992    5.2504    0.0000 C   0  0  1  0  0  0
    2.5983    6.0004    0.0000 C   0  0  1  0  0  0
    3.8973    5.2504    0.0000 C   0  0
    2.5983    7.5004    0.0000 O   0  0
    0.0002    6.0004    0.0000 O   0  0
    1.3357    2.2704    0.0000 C   0  0
    0.0755    1.4568    0.0000 O   0  0
    0.0190    4.5320    0.0000 C   0  0
    2.5983    1.5004    0.0000 C   0  0
    3.8973    0.7504    0.0000 C   0  0
    5.1964    1.5004    0.0000 C   0  0  2  0  0  0
    5.1964    3.0004    0.0000 C   0  0  2  0  0  0
    6.4954    3.7504    0.0000 C   0  0
    7.7945    3.0004    0.0000 C   0  0
    7.7945    1.5004    0.0000 C   0  0
    6.4954    0.7504    0.0000 C   0  0  1  0  0  0
    6.4954   -0.7496    0.0000 C   0  0
    7.7945   -1.4996    0.0000 C   0  0
    9.0935   -0.7496    0.0000 C   0  0  2  0  0  0
    9.0935    0.7504    0.0000 C   0  0  1  0  0  0
   10.3925    1.5005    0.0000 C   0  0  2  0  0  0
   11.6916    0.7505    0.0000 C   0  0  1  0  0  0
   11.6916   -0.7495    0.0000 C   0  0
   10.3926   -1.4995    0.0000 C   0  0
   12.9906    1.5005    0.0000 C   0  0
   10.3925    3.0005    0.0000 C   0  0
    7.7938    0.0009    0.0000 C   0  0
    7.7942    1.5009    0.0000 O   0  0
    6.4935   -0.7487    0.0000 O   0  0
    6.4916   -2.2496    0.0000 C   0  0  1  0  0  0
    7.7882   -3.0039    0.0000 C   0  0  1  0  0  0
    7.7832   -4.5039    0.0000 C   0  0  2  0  0  0
    6.4817   -5.2496    0.0000 C   0  0  1  0  0  0
    5.1852   -4.4954    0.0000 C   0  0  2  0  0  0
    5.1901   -2.9954    0.0000 O   0  0
    3.8845   -5.2442    0.0000 C   0  0
    3.8817   -6.7450    0.0000 O   0  0
    2.5810   -7.4938    0.0000 C   0  0  1  0  0  0
    2.5760   -8.9938    0.0000 C   0  0  1  0  0  0
    1.2745   -9.7395    0.0000 C   0  0  2  0  0  0
   -0.0221   -8.9853    0.0000 C   0  0  1  0  0  0
   -0.0172   -7.4853    0.0000 C   0  0  2  0  0  0
    1.2843   -6.7396    0.0000 O   0  0
   -1.3160   -6.7333    0.0000 C   0  0
   -2.6165   -7.4809    0.0000 O   0  0
   -1.3228   -9.7341    0.0000 O   0  0
   -1.3255  -11.2349    0.0000 C   0  0  1  0  0  0
   -2.6244  -11.9853    0.0000 C   0  0  1  0  0  0
   -2.6242  -13.4853    0.0000 C   0  0  1  0  0  0
   -1.3250  -14.2350    0.0000 C   0  0  2  0  0  0
   -0.0261  -13.4848    0.0000 C   0  0  1  0  0  0
   -0.0264  -11.9848    0.0000 O   0  0
    1.2731  -14.2346    0.0000 C   0  0
   -1.3247  -15.7350    0.0000 O   0  0
   -3.9231  -14.2355    0.0000 O   0  0
   -3.9236  -11.2356    0.0000 O   0  0
    1.2696  -11.2395    0.0000 O   0  0
    3.8725   -9.7481    0.0000 O   0  0
    6.4768   -6.7496    0.0000 O   0  0
    9.0798   -5.2582    0.0000 O   0  0
    9.0897   -2.2583    0.0000 O   0  0
    5.1964    0.0004    0.0000 C   0  0
    6.4954    2.2504    0.0000 C   0  0
    5.1964    4.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  6
  3  9  1  0
  9 10  1  0
  3 11  1  1
  2 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 24 29  1  1
 22 30  1  1
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  1
 47 48  1  0
 44 49  1  6
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
 43 60  1  1
 42 61  1  6
 36 62  1  6
 35 63  1  1
 34 64  1  6
 19 65  1  6
 14 66  1  1
  1 67  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18756

> <plate>
PLATE 007

> <well>
O20

> <supplier_cmpd_name>
Asiaticoside

> <ctcr_id>
11720

> <supplier_cmpd_id>
T3025

> <smiles>
[C@]12([C@H]([C@@]([C@@H]([C@@H](C1)O)O)(CO)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@
@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{T3025,Asiaticoside}

> <pdid>
PD000690

> <targets>
{p38 MAPK,TGF¦Â1,Apoptosis,Endogenous Metabolite,Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{MAPK,Stem Cells,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{133640195}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18757

> <plate>
PLATE 007

> <well>
O21

> <supplier_cmpd_name>
Bergapten

> <ctcr_id>
5434

> <supplier_cmpd_id>
T2143

> <smiles>
COc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{CYP2A6,KCNA3,ALDH1A1,CYP2D6,MAOA,KCNA2,HSD17B10,CYP3A4,TSHR,CYP2C9,DYRK1A,PTPN1,LEF,KDM4E,CYP2C19,CYP1A1,CYP1A2,CYP1B1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Phosphatase,Protease,Eraser,"
Cytochrome P450 family 2","Potassium channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Protein Kinase","Protein Phosphatase","Metallo protease","Lysine demethylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Tyrosine protein phosphatase","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 2A6","Cytochrome P450 2D6",
"Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase Dyrk
1 subfamily","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Catecholamine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)",Phosphatases,"Chromatin modifying enzymes
","CYP2 family: drug metabolising subset","Potassium channels","CYP3 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein tyrosine phosphatases non-recepto
r type (PTPN)","1.14.11.- Histone demethylases","CYP1 family","Voltage-gated potassium channels","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Gene expression (Transcription)","Biological oxidations","Potassium Channels","Metabolism of amino acids and derivatives","Metabolism of lipids","In
fectious disease",Mitotic,"RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Voltage gated Potassium channels","Branched-chain amino acid catabolism","Biosynthesis of specia
lized proresolving mediators (SPMs)","Leishmania infection","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged 
by substrate type","Ethanol oxidation","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G0 and Early G1","Transcriptional Regulation by MECP2","U
ptake and function of anthrax toxins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania
 parasite infection","MECP2 regulates neuronal receptors and channels","Endogenous sterols","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines product
ion","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA re
ceptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AKOS000276715,DB12216,Bergapten,5-Methoxypsoralen,5Methoxypsoralen,484-20-8,484208,bergaptene,Heraclin,Majudin,"4-Methoxy-7H-furo(3,2-g)chromen-7-one","4Methoxy7Hfuro(3,2g)chromen7one",BERGAPTAN,Psor
aderm,5-Mop,5Mop,"5-Methoxy psoralen","5Methoxy psoralen",O-Methylbergaptol,OMethylbergaptol,"5-Methoxy-6,7-furanocoumarin","5Methoxy6,7furanocoumarin",5-Methoxyfuranocoumari,5Methoxyfuranocoumari,T21
43,300546,BERGAPTEN}

> <pdid>
PD002008

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{antiinflammatory,antipsoriatic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18758

> <plate>
PLATE 007

> <well>
O22

> <supplier_cmpd_name>
NQDI-1

> <ctcr_id>
11956

> <supplier_cmpd_id>
T3101

> <smiles>
CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(ccc3)[nH]c1=O

> <pd_targets>
{MAP3K5,GSTM1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","STE protein kinase group","STE protein kinase STE11 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE11 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Biological oxidations","Cellular Senescence","Phase II - Conjugation of compounds","Oxidative Stress Induced Senesc
ence","Glutathione conjugation"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"caspase inhibitor"}

> <synonyms>
{QDI,NQDI-1,NQDI1,175026-96-7,175026967,"NQDI 1","ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho(1,2,3-de)quinoline-1-carboxylate","ethyl 2,7dioxo2,7dihydro3Hnaphtho(1,2,3de)quinoline1carboxylate",MLS00071585
1,CHEMBL1345690,SMR000277368,"ethyl 2,7-dioxo-3,7-dihydro-2H-naphtho(1,2,3-de)quinoline-1-carboxylate","ethyl 2,7dioxo3,7dihydro2Hnaphtho(1,2,3de)quinoline1carboxylate","Ethyl 2",7-dioxo-2,7dioxo2,7-d
ihydro-3H-,7dihydro3H,T3101}

> <pdid>
PD012255

> <targets>
{ASK1,MAP3K5,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{5522952}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    8.8915   -4.9368    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    6.3476   -4.4031    0.0000 O   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.5377   -1.9340    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18759

> <plate>
PLATE 007

> <well>
P3

> <supplier_cmpd_name>
Etomidate

> <ctcr_id>
3429

> <supplier_cmpd_id>
T1089

> <smiles>
CCOC(=O)c1cncn1C(C)c2ccccc2

> <pd_targets>
{GABRA1,GABRB2,GABRG2,ABCB11,CYP11B1,CHRNA1,CHRNB1,CHRND,CHRNG,CYP11B2,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,ADRA2B,LEF,CYP1A2,RORC,CYP3A4,CYP2C19,FFP,
LMNA,CYP2C9,AMPC}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Ligand-gated ion channel","Primary active transporter","Cytochrome P450","Family A G protein-coupl
ed receptor",Protease,"Nuclear receptor",Transferase,Hydrolase,"GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 11","Nicotinic acetylcholine receptor","Small molecule receptor (family 
A GPCR)","Metallo protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","ABCB subfamily","Cytochrome P450 family 11B","Nicot
inic acetylcholine receptor alpha subunit","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cyto
chrome P450 family 2C","Cytochrome P450 11B1","Cytochrome P450 11B2","Adrenergic receptor","Metallo protease M34 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","
Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels",Receptors,"ATP-binding cassette transporter family","Cytochrome P450","Ligand-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","ABCB s
ubfamily",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","GABA<sub>A</sub> receptors",Adrenoceptors,"CYP1 family","1F. Retinoic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset
"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Signa
ling by GPCR","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Metabolism of steroids","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal tra
nsmission","GPCR ligand binding","Uptake and actions of bacterial toxins","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Bile acid and bile salt
 metabolism","Cytochrome P450 - arranged by substrate type","GABA receptor activation","Class A/1 (Rhodopsin-like receptors)","Uptake and function of anthrax toxins","Transcriptional regulation by RUN
X3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Synthesis of bile acids and bile salts","Endogenous sterols","Amine ligand-binding receptors",Xenobiotics,"RUNX3 Regulates Immu
ne Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Aromatic amines can be N-hydroxylate
d or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2B,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{Etomidate,33125-97-2,33125972,Amidate,Ethnor,"Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate","Ethyl 1(1phenylethyl)1Himidazole5carboxylate",Absele,15301-65-2,15301652,C14H16N2O2,Radenarcon,"1H-I
midazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-","1HImidazole5carboxylic acid, 1(1phenylethyl), ethyl ester, (R)","Amidate (pharmaceutical)",MLS000034952,S,T1089,S1329,SAM002548930,1
505599,CPD000010931,ETOMIDATE}

> <pdid>
PD000355

> <targets>
{"GABA Receptor"}

> <classes>
{sedative,"Neuronal Signaling"}

> <pubchem_cids>
{36339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 N   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 N   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3164    8.2655    0.0000 C   0  0
   -1.3247    9.7655    0.0000 C   0  0
   -2.6279   10.5083    0.0000 C   0  0
   -2.6362   12.0083    0.0000 O   0  0
   -3.9227    9.7511    0.0000 C   0  0
   -3.9144    8.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18760

> <plate>
PLATE 007

> <well>
P4

> <supplier_cmpd_name>
ABT-751

> <ctcr_id>
2328

> <supplier_cmpd_id>
T1758

> <smiles>
COc1ccc(cc1)[S](=O)(=O)Nc2cccnc2Nc3ccc(O)cc3

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{ABT-751,ABT751,"ABT 751",141430-65-1,141430651,"141430 65 1",E-7010,E7010,"E 7010","ABT-751 (E7010)","ABT751 (E7010)","ABT 751 (E7010)",UNII-WDT5V5OB9F,UNIIWDT5V5OB9F,"UNII WDT5V5OB9F",WDT5V5OB9F,CHE
MBL20684,N-(2-((4-HYDROXYPHENYL)AMINO)-3-PYRIDYL)-,N(2((4HYDROXYPHENYL)AMINO)3PYRIDYL),T1758,S1165}

> <pdid>
PD011108

> <targets>
{Microtubule Associated,Autophagy,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{3035714}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18761

> <plate>
PLATE 007

> <well>
P5

> <supplier_cmpd_name>
L-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
T0710

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18762

> <plate>
PLATE 007

> <well>
P6

> <supplier_cmpd_name>
Docetaxel trihydrate

> <ctcr_id>
4639

> <supplier_cmpd_id>
T0186

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18763

> <plate>
PLATE 007

> <well>
P7

> <supplier_cmpd_name>
Homotaurine

> <ctcr_id>
3226

> <supplier_cmpd_id>
T0883

> <smiles>
NCCC[S](O)(=O)=O

> <pd_targets>
{HBB,GMNN,LMNA,TP53,ALDH1A1,MAPK1,TSHR,THPO,PMP22,IMPA1,APP,GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase
,"Family C G protein-coupled receptor","Ligand-gated ion channel","Protein Kinase","Peptide receptor (family A GPCR)","Small molecule receptor (family C GPCR)","GABA-A receptor","CMGC protein kinase g
roup","Glycohormone receptor","Neurotransmitter receptor (family C GPCR)","CMGC protein kinase MAPK family","GABA-B receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Inositol phosphate turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Inositol monopho
sphatase","GABA<sub>B</sub> receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,Hemostasis,"Developmental Biology","Neuronal System","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","Infectious diseas
e","Platelet activation","signaling and aggregation","Nervous system development","Inositol phosphate metabolism","Transmission across Chemical Synapses","Neutrophil degranulation","Mitotic G1 phase a
nd G1/S transition","M Phase","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection","Platelet Aggregation (Plug Formation)","EGR
2 and SOX10-mediated initiation of Schwann cell myelination","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","G1/S Transition","Mitotic
 Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","GABA receptor activation","Acti
vation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB
 by phosphorylation and activation of IKKs complex","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ N
uclear events mediated by MAP kinases","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{Homotaurine,Tramiprosate,"3-Amino-1-propanesulfonic acid","3Amino1propanesulfonic acid",3687-18-1,3687181,"3-aminopropane-1-sulfonic acid","3aminopropane1sulfonic acid","3-aminopropanesulphonic acid"
,"3aminopropanesulphonic acid",Alzhemed,3APS,"1-Propanesulfonic acid, 3-amino-","1Propanesulfonic acid, 3amino",Cerebril,NC-758,NC758,C3H9NO3S,3-Aminopropanesulf,3Aminopropanesulf,T0883,1501125,"3-AMI
NOPROPANESULPHONIC ACID"}

> <pdid>
PD001887

> <targets>
{Amyloid-²}

> <classes>
{antibacterial,GABA agonist,Neuronal Signaling}

> <pubchem_cids>
{1646,6991996}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    2.0412   -5.8141    0.0000 C   0  0
    3.2310   -6.7275    0.0000 S   0  0
    4.4674   -5.8782    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18764

> <plate>
PLATE 007

> <well>
P8

> <supplier_cmpd_name>
Thiabendazole

> <ctcr_id>
3544

> <supplier_cmpd_id>
T0938

> <smiles>
[nH]1c2ccccc2nc1c3cscn3

> <pd_targets>
{RAB9A,TSHR,FKBP1A,SMN1,CYP2D6,MAP,POL,HIF1A,METAP1,TP53,CYP2C19,NPC1,PYK,CYP3A4,CYP1A2,KDM4E,METAP2,FRDA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor",Transporter,Hydrolase,"Family A G protein-coupled receptor",Isomerase,Reader,"Cytochrome P450",Protease,Transferase,Eraser,"Pe
ptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Lysine demethylase","Small
 molecule receptor (family A GPCR)","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2D","Metallo protease MG clan","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P4
50 family 1A","Jumonji domain-containing","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 2D6","Metallo protease M24A subfamily","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochro
me P450 1A1","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","Cytochrome P450","Peptidases and proteinases","SLC superfamily of solute carriers","Chromatin modi
fying enzymes","Catalytic receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1
 family","1.14.11.- Histone demethylases","Receptor guanylyl cyclase (RGC) family","M24: Methionyl aminopeptidase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Metabolism of RNA",Metabolism,"Cellular responses to external stimuli","Cell Cycle","Transport of small molecules","Signaling by Rho GTPases","Infectious disease","Dise
ases of signal transduction by growth factor receptors and second messengers","Metabolism of non-coding RNA","Biological oxidations","Cellular responses to stress","Signaling by GPCR","Cell Cycle Chec
kpoints","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Rho GTPase cycle","Leishmania infection","Signaling by TGF-beta Receptor Complex in Cancer","snRNP Assembly","
Phase I - Functionalization of compounds","Cellular response to hypoxia","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Plasma lipoprotein clearance","Biosynthesis of specialized proresol
ving mediators (SPMs)","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Loss of Function of TGFBR1 in Cancer","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline h
ydroxylation of Hypoxia-inducible Factor Alpha","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","LDL clearance","Biosynthesis of DHA-derived SPMs","RHOBTB3 ATPase cycle","An
ti-inflammatory response favouring Leishmania parasite infection","TGFBR1 LBD Mutants in Cancer",Xenobiotics,"Visual phototransduction","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins
","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","The phototransduction cascade","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2",Inactivation,"recovery and regulation of the phototransduction cascade","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{thiabendazole,148-79-8,148798,Tiabendazole,Mintezol,2-(4-Thiazolyl)benzimidazole,2(4Thiazolyl)benzimidazole,Equizole,Thiabendazol,Tiabendazol,Mintesol,Omnizole,Thibenzole,Bovizole,Minzolum,Thiabenzol
e,Thibenzol,Thiaben,Testo,Lombristop,Bioguard,Eprofil,Mertect,Mycozol,Nemapan,T0938,SAM002564239,1500570,Prestw-524,Thiabendazole,CPD000058170,THIABENDAZOLE}

> <pdid>
PD001733

> <targets>
{Mitochondrial Metabolism,Parasite}

> <classes>
{anthelmintic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5430}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -3.2310   -3.4430    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 C   0  0
   -2.2326    1.5124    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0  1  0  0  0
   -1.3251   -3.6998    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  2  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18765

> <plate>
PLATE 007

> <well>
P9

> <supplier_cmpd_name>
(-)-borneol

> <ctcr_id>
12457

> <supplier_cmpd_id>
T3741

> <smiles>
C[C@]12CC[C@H](C1(C)C)C[C@H]2O

> <pd_targets>
{TRPV3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{)BORNEO,(-)-Borneol,()Borneol,Borneol,464-45-9,464459,L-Borneol,LBorneol,Linderol,((1s)-endo)-(-)-borneol,((1s)endo)()borneol,endo-Borneol,endoBorneol,"(1S,2R,4S)-1,7,7-trimethylbicyclo(2.2.1)heptan-
2-ol","(1S,2R,4S)1,7,7trimethylbicyclo(2.2.1)heptan2ol","Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-","Bicyclo(2.2.1)heptan2ol, 1,7,7trimethyl, (1S,2R,4S)",UNII-1Y84986J9Q,UNII1Y84986J9Q,
MFCD00003759,507-70-0,507700,Borneo,T3038,T3741,(-)-borneol}

> <pdid>
PD000301

> <targets>
{GABA}

> <classes>
{"Membrane Transporter/Ion Channel",Neuroscience}

> <pubchem_cids>
{1201518}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0
   -2.5810   -0.3566    0.0000 O   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 10 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18766

> <plate>
PLATE 007

> <well>
P10

> <supplier_cmpd_name>
Epothilone A

> <ctcr_id>
5588

> <supplier_cmpd_id>
T6490

> <smiles>
CC1CCCC2OC2CC(OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O)C(C)=Cc3csc(C)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"microtubule stabilizing agent"}

> <synonyms>
{"Epo A",HMS3654L13,DA-34779,DA34779,FT-0667916,FT0667916,S1297,"Epothilone A"}

> <pdid>
PD018608

> <targets>
{"Microtubule Associated"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{73106690}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2147   -3.8589    0.0000 O   0  0
   -0.7532   -5.2861    0.0000 C   0  0
   -1.6365   -6.4985    0.0000 O   0  0
    0.7460   -5.2880    0.0000 C   0  0
    1.7481   -6.4042    0.0000 C   0  0
    1.5890   -7.8949    0.0000 O   0  0
    2.9585   -8.5069    0.0000 C   0  0
    3.9637   -7.3937    0.0000 O   0  0
    3.2158   -6.0944    0.0000 C   0  0
    3.6813   -4.6685    0.0000 C   0  0
    2.6792   -3.5523    0.0000 C   0  0
    1.2115   -3.8621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 14 13  1  6
 14  2  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18767

> <plate>
PLATE 007

> <well>
P11

> <supplier_cmpd_name>
(+)-Bicuculline

> <ctcr_id>
2222

> <supplier_cmpd_id>
T2850

> <smiles>
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45

> <pd_targets>
{KCNN2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,KCNN1,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Potassium channels","GABA-A receptor","Calcium-activated potassium channel",Enzyme,"Cytochrome P450","Cytochrome P450 family 3","
Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Ligand-gated ion channels","Potassium channels","GABA<sub>A</sub> receptors","Calcium- and sodium-activated potassium channels",Enzymes,"Cytochrome P450",
"CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Transmission across Chemical Synapses","Ca2+ activated K+ channels","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation
",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,KCNN1}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{(+)-Bicuculline,(+)Bicuculline,bicuculline,d-Bicuculline,dBicuculline,485-49-4,485494,Bicculine,Bicucullin,"Bicuculline (+)",UNII-Y37615DVKC,UNIIY37615DVKC,CHEBI:3092,CHEMBL417990,Y37615DVKC,NSC32192
,MFCD00005006,"NSC 32192",SR-01000075252,SR01000075252,"EINECS 207-619-7","EINECS 2076197","BRN 0098786",bicuculline-(+),bicuculline(+),Bic,BIC}

> <pdid>
PD001568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 O   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18768

> <plate>
PLATE 007

> <well>
P12

> <supplier_cmpd_name>
Epothilone B

> <ctcr_id>
7458

> <supplier_cmpd_id>
T6075

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{RORC,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nu
clear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent","tubulin polymerization inhibitor"}

> <synonyms>
{QC-11859,QC11859,C12154,W-5284,W5284,"150322-43-3 pound not389574-19-0","150322433 pound not389574190",A809247,"Epothilone B",Patupilone,152044-54-7,152044547,"(-)-Epothilone B","()Epothilone B","Epo
 B",EPO906,"EPO 906",EpoB,"EPO 906A",UNII-UEC0H0URSE,UNIIUEC0H0URSE,GNF-PF-193,GNFPF193,"Epothilon B",CHEBI:31550,UEC0H0URSE,"Patupilone (Epothilo",T6075,S1364,"Epothilone B (EPO906, Patupilone)"}

> <pdid>
PD012375

> <targets>
{Microtubule Associated,Antibiotic,Apoptosis,Fungal,Microtubule/Tubulin}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{448013}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
   -1.3103    5.2459    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 25 31  1  1
 24 32  1  6
 23 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18769

> <plate>
PLATE 007

> <well>
P13

> <supplier_cmpd_name>
Wogonoside

> <ctcr_id>
12458

> <supplier_cmpd_id>
T3318

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <pd_targets>
{KDM4E,FFP,TDP1,ALDH1A1,HPGD,KDM1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing","Lysine-specific demethylase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Intracellular signaling by second messengers","Nonhomologous End-Joining
 (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","P
TEN Regulation","Biosynthesis of D-series resolvins","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wogonoside,Oroxindin,51059-44-0,51059440,"Wogonin 7-O-glucuronide","Wogonin 7Oglucuronide",UNII-ETX4944Z3R,UNIIETX4944Z3R,CHEBI:61282,"5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide","5,7dihyd
roxy8methoxyflavone 7ObetaDglucuronide",CHEMBL464732,ETX4944Z3R,"wogonin 7-O-beta-D-glucuronide","wogonin 7ObetaDglucuronide",MFCD08704808,MEGxp0_000537,MEGxp0000537,MEGxp0-000537,"MEGxp0 000537",ACon
1_000851,ACon1000851,ACon1-000851,"ACon1 000851",DTXSI,T3318}

> <pdid>
PD056528

> <targets>
{GABA}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{3084961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6021   -2.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -0.0070   -6.0002    0.0000 C   0  0
    1.2930   -5.2502    0.0000 C   0  0
    2.5934   -5.9979    0.0000 C   0  0
    3.8912   -5.2457    0.0000 C   0  0
    3.8886   -3.7457    0.0000 C   0  0
    2.5882   -2.9979    0.0000 C   0  0
    1.2905   -3.7502    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18770

> <plate>
PLATE 007

> <well>
P14

> <supplier_cmpd_name>
CW069

> <ctcr_id>
11595

> <supplier_cmpd_id>
T6209

> <smiles>
O=C(O)c1cc(I)ccc1NC(=O)[C@@H](NCc1ccccc1)Cc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CW069,1594094-64-0,1594094640,CW-069,"(S)-2-(2-(Benzylamino)-3-phenylpropanamido)-5-iodobenzoic acid","(S)2(2(Benzylamino)3phenylpropanamido)5iodobenzoic acid",C23H21IN2O3,AOB2368,EX-A280,EXA280,2342
AH,MFCD28009372,s7336,ZINC96170464,AKOS027338719,CCG-269688,CCG269688,SB19453,NCGC00371127-01,NCGC0037112701,AC-33012,AC33012,AS-55827,AS55827,HY-15857,HY15857,QC-11400,QC11400,SW2193,T6209}

> <pdid>
PD010345

> <targets>
{HSET}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{73427517}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18771

> <plate>
PLATE 007

> <well>
P15

> <supplier_cmpd_name>
Allopregnanolone

> <ctcr_id>
3293

> <supplier_cmpd_id>
T4682

> <smiles>
CC(=O)C1CC[C@H]2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,BLM,LMNA,GMNN,KMT2A,MEN1,NPSR1,PMP22,G6PD,GABBR1,AMPC}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Membrane receptor","Ligand-gated ion channel",Reader,"Family A G protein-coupled receptor",Oxidoreductase,"
GABA-A receptor",Bromodomain,"Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor","Family C G protein-coupled receptor","Small molecule receptor (family 
C GPCR)","Neurotransmitter receptor (family C GPCR)","GABA-B receptor",Hydrolase}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Neuropeptide S receptor","GABA<sub>A</sub> receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","DNA Double-Strand Break Repair",Mitotic,"Infectious disease","Nervous system development
","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Homology Directed Repair","M Phase","Mitotic G1 phase and G1/S transition","Leishmania infection","EGR2 and SOX10-mediated 
initiation of Schwann cell myelination","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand A
nnealing (SSA)","Mitotic Metaphase and Anaphase","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","GABA receptor activation","HDR through Homologous Rec
ombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Metabolic Genes","Homologous DNA P
airing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation o
f Nuclear Envelope (NE) Reformation","GABA B receptor activation","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB2,GABRG2}

> <broad_moa>
{"GABA receptor positive allosteric modulator"}

> <synonyms>
{Allopregnanolone,Spectrum_000770,Spectrum000770,Spectrum-000770,"Spectrum 000770",SpecPlus_000215,SpecPlus000215,SpecPlus-000215,"SpecPlus 000215",Spectrum2_000270,Spectrum2000270,Spectrum2-000270,"S
pectrum2 000270",Spectrum3_000062,Spectrum3000062,Spectrum3-000062,"Spectrum3 000062",Spectrum4_001349,Spectrum4001349,Spectrum4-001349,"Spectrum4 001349",Spectrum5_000257,Spectrum5000257,Spectrum5-00
0257,"Spectrum5 000257",BSPBio_001843,BSPBio001843,BSPBio-001843,"BSPBio 001843",KBioGR_001877,KBioGR001877,KBioGR-001877,"KBioGR 001877",KBioSS_001250,KBioSS001250,KBioSS-001250,"KBioSS 001250",SPECT
RUM100303,DivK1c_006311,DivK1c006311,DivK1c-006311,"DivK1c 006311",SPBio_000120,SPBio000120,SPBio-000120,"SPBio 000120",CHEMBL3039400,KBio1_001255,KBio1001255,KBio1-001255,"KBio1 001255",KBio2_0012,KB
io20012,KBio2-0012,"KBio2 0012",T4682,100303,ALLOPREGNANOLONE}

> <pdid>
PD000441

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    8.8990    0.3712    0.0000 Na  0  3
    6.3990    0.3712    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -1.3071    3.7533    0.0000 C   0  0
   -1.3090    5.2533    0.0000 C   0  0
   -0.0109    6.0050    0.0000 C   0  0
   -0.0159    7.5058    0.0000 O   0  0
   -1.3170    8.2523    0.0000 C   0  0
    1.2891    5.2567    0.0000 C   0  0
    2.5894    6.0061    0.0000 O   0  0
    3.8884    5.2559    0.0000 C   0  0
    1.2910    3.7567    0.0000 C   0  0
    2.5902    3.0053    0.0000 O   0  0
    2.5900    1.5053    0.0000 C   0  0
   -0.0070    3.0050    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  5
   -2.6044   -4.4969    0.0000 O   0  5
   -1.3070   -5.2494    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  CHG  4   1   1   2   1  27  -1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18772

> <plate>
PLATE 007

> <well>
P16

> <supplier_cmpd_name>
Fosbretabulin Disodium

> <ctcr_id>
7555

> <supplier_cmpd_id>
T6272

> <smiles>
[Na+].[Na+].COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fosbretabulin disodium",168555-66-6,168555666,"Combretastatin A4 disodium phosphate",CA4DP,Zybrestat,UNII-702RHR475O,UNII702RHR475O,"Fosbretabulin (disodium)","Fosbretabulin Disodium Salt","Combreta
statin A4 Phosphate Disodium Salt","Fosbretabulin disodium (USAN)",Fosbret,T6272,S7204,"Fosbretabulin Disodium","Combretastatin A4"}

> <pdid>

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{6918309,56605008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.6395    1.8472    0.0000 N   0  0
   -3.7691    0.8603    0.0000 N   0  0
   -3.1796   -0.5190    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18773

> <plate>
PLATE 007

> <well>
P17

> <supplier_cmpd_name>
Pentetrazol

> <ctcr_id>
5663

> <supplier_cmpd_id>
T1413

> <smiles>
C1CCn2nnnc2CC1

> <pd_targets>
{MAPT,ALDH1A1,BLM,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Neurotransmitter receptors and postsynaptic signal transmis
sion","Phase I - Functionalization of compounds","Homology Directed Repair","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Si
ngle Strand Annealing (SSA)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{Pentetrazol,Pentylenetetrazol,PENTYLENETETRAZOLE,54-95-5,54955,Metrazole,Cardiazol,Cardiazole,"1,5-Pentamethylenetetrazole","1,5Pentamethylenetetrazole",Corazol,Pentetrazole,Cardiol,Corazole,Korazol,
Metrazol,Pentazol,Cardiotonicum,Pentamethazol,Pentamethylenetetrazol,Card,T1413,2300347,Prestw-162,PENTYLENETETRAZOL,Pentylenetetrazole}

> <pdid>
PD000044

> <targets>
{}

> <classes>
{"circulation stimulant",analeptic}

> <pubchem_cids>
{5917}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 65  0  0  1  0            999 V2000
    3.2068   -5.7810    0.0000 C   0  0
    2.2448   -4.6301    0.0000 O   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2115   -2.5379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
  -10.1074   -0.2810    0.0000 N   0  0
  -10.1032    1.2199    0.0000 C   0  0
   -8.8018    1.9658    0.0000 O   0  0
  -11.4003    1.9748    0.0000 O   0  0
  -11.3961    3.4756    0.0000 C   0  0
  -12.6925    4.2301    0.0000 C   0  0
  -10.0947    4.2215    0.0000 C   0  0
  -11.3911    4.9756    0.0000 C   0  0
   -8.8129   -2.5367    0.0000 C   0  0
  -10.1117   -3.2872    0.0000 C   0  0
  -10.1112   -4.7872    0.0000 C   0  0
   -8.8120   -5.5368    0.0000 C   0  0
   -7.5132   -4.7864    0.0000 C   0  0
   -7.5136   -3.2864    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -0.0974   -1.3380    0.0000 O   0  0
    1.3805   -1.5945    0.0000 C   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13  8  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 14 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 27 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55  3  1  0
 55 13  1  0
 55 56  1  6
 49 57  1  0
 57 24  1  0
 57 58  1  0
 57 59  1  0
 48 60  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18774

> <plate>
PLATE 007

> <well>
P18

> <supplier_cmpd_name>
Cabazitaxel

> <ctcr_id>
571

> <supplier_cmpd_id>
T2543

> <smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{CABAZITAXEL,183133-96-2,183133962,Jevtana,"Taxoid XRP6258",Cabazitaxelum,"TXD 258",Xrp6258,XRP-6258,XRP6258,UNII-51F690397J,UNII51F690397J,"XRP 6258","Jevtana (TN)",CHEBI:63584,51F690397J,kabazitaxel
,"Jevtana Kit","Cabazitaxel (Jevtana)","cabazitaxel acetonate","Cabazitaxel I",761432,"NSC 761432",Cabazitaxel}

> <pdid>
PD004087

> <targets>
{}

> <classes>
{"Microtubule inhibitor"}

> <pubchem_cids>
{9854073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18775

> <plate>
PLATE 007

> <well>
P19

> <supplier_cmpd_name>
Afloqualone

> <ctcr_id>
12459

> <supplier_cmpd_id>
T4993

> <smiles>
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{afloqualone,56287-74-2,56287742,Arofuto,UNII-CO4U2C8ORZ,UNIICO4U2C8ORZ,"4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-","4(3H)Quinazolinone, 6amino2(fluoromethyl)3(2methylphenyl)",
HQ-495,HQ495,CO4U2C8ORZ,C16H14FN3O,6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-Quinazolinone,6amino2(fluoromethyl)3(2methylphenyl)4(3H)Quinazolinone,6-amino-2-(fluoromethyl)-3-(o-tolyl,6amino2(f
luoromethyl)3(otolyl,T4993,Afloqualone}

> <pdid>
PD011991

> <targets>
{GABAR,GABA Receptor}

> <classes>
{Neuroscience,Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2040}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
   -0.0571   -3.1305    0.0000 N   0  0
   -1.0612   -4.2448    0.0000 C   0  0
   -0.3117   -5.5441    0.0000 C   0  0
    1.1557   -5.2328    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    3.8847   -8.2572    0.0000 O   0  0
    2.5880   -7.5031    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  2  0  0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 N   0  0
    5.5044  -10.7419    0.0000 C   0  0
    4.0806  -10.2699    0.0000 O   0  0
    5.8072  -12.2118    0.0000 C   0  0
    4.6862  -13.2098    0.0000 C   0  0  1  0  0  0
    3.2626  -12.7346    0.0000 O   0  0
    2.9616  -11.2651    0.0000 C   0  0
    4.9890  -14.6797    0.0000 C   0  0  2  0  0  0
    6.4126  -15.1549    0.0000 C   0  0  1  0  0  0
    7.5351  -14.1599    0.0000 C   0  0
    6.7138  -16.6252    0.0000 C   0  0
    8.1367  -17.1002    0.0000 C   0  0
    3.8681  -15.6777    0.0000 N   0  0
    2.4443  -15.2056    0.0000 C   0  0
    4.1709  -17.1476    0.0000 C   0  0
    5.5947  -17.6196    0.0000 O   0  0
    3.0499  -18.1456    0.0000 C   0  0  1  0  0  0
    3.3527  -19.6155    0.0000 N   0  0
    2.2317  -20.6135    0.0000 C   0  0
    0.8079  -20.1414    0.0000 O   0  0
    2.5345  -22.0834    0.0000 C   0  0  1  0  0  0
    1.4136  -23.0814    0.0000 N   0  0
    1.7162  -24.5505    0.0000 C   0  0
    3.9582  -22.5586    0.0000 C   0  0
    4.2592  -24.0281    0.0000 C   0  0
    5.0806  -21.5635    0.0000 C   0  0
    1.6243  -17.6762    0.0000 C   0  0
    0.5051  -18.6748    0.0000 C   0  0
    1.3187  -16.2077    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  2 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 33 38  1  6
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 42 52  1  0
 52 53  1  0
 52 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18776

> <plate>
PLATE 007

> <well>
P20

> <supplier_cmpd_name>
MMAD

> <ctcr_id>
12460

> <supplier_cmpd_id>
T4677

> <smiles>
O=C(N[C@@H](Cc1ccccc1)c2nccs2)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MMAD,203849-91-6,203849916,"Monomethylauristatin D","Monomethyl Dolastatin 10",UNII-W4ZIA40FZ9,UNIIW4ZIA40FZ9,W4ZIA40FZ9,SCHEMBL1687441,CHEMBL3359823,DTXSID101010182,AMY30772,EX-A2650,EXA2650,AKOS032
960443,ZINC162405344,CS-1613,CS1613,BP-23644,BP23644,BS-15896,BS15896,HY-15581,HY15581,DB-094914,DB094914,S6765,Demethyldol,T4677}

> <pdid>
PD098927

> <targets>
{Microtubule/Tubulin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{10723894}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18777

> <plate>
PLATE 007

> <well>
P21

> <supplier_cmpd_name>
Corvotone

> <ctcr_id>
10904

> <supplier_cmpd_id>
T0048

> <smiles>
CCN(CC)C(=O)c1cnccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{immunostimulant}

> <synonyms>
{Nikethamide,"N,N-DIETHYLNICOTINAMIDE","N,NDIETHYLNICOTINAMIDE",59-26-7,59267,Nicethamide,Anacardone,"3-Pyridinecarboxamide, N,N-diethyl-","3Pyridinecarboxamide, N,Ndiethyl",Coramine,Corvotone,Nikethy
l,Corvin,Anacordone,Carbamidal,Nicamide,Nicetamide,Nicorine,Pyricardyl,Niamine,Camphozone,Canfodiamina,Cardiamid,T0048}

> <pdid>
PD000180

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{5497}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0  2  0  0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1244   -3.0533    0.0000 C   0  0
    2.8460   -4.3683    0.0000 O   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 37 34  1  1
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 53  1  6
 54 28  1  0
 54 37  1  0
 54 55  1  0
 55 45  1  0
 55 51  1  6
 38 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
  8 60  1  0
 60  3  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18778

> <plate>
PLATE 007

> <well>
P22

> <supplier_cmpd_name>
Vincristine sulfate

> <ctcr_id>
4962

> <supplier_cmpd_id>
T1270

> <smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{NR5A1,NR0B1,TUBB5,TUBA4A,MAPT,HIF1A,RORC,GAA,LMNA,TUBB2B,TUBA1A,SLCO1B3,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,HTT,SLCO1B1,ABCC1,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,NF
O,PMP22,NS1,GMNN,MTOR}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Nuclear receptor",Hydrolase,"Electrochemical transporter","Pri
mary active transporter","Nuclear hormone receptor subfamily 5","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette
","Nuclear hormone receptor subfamily 5 group A","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypept
ides","ABCC subfamily","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group F member 3","Epigenet
ic regulator","Membrane receptor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,Kinase,Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Short
 peptide receptor (family A GPCR)","Cysteine protease CA clan","Atypical protein kinase group","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors",Tubulins,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5A. 
Fushi tarazu F1-like receptors","0B. DAX-like receptors","1F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","ABCC subfamily","G protein-coupled receptors","Ki
nases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Disease,Metabolism,"Post-translational protein modification","RNA Po
lymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Diseases of metabolism","Metabolism of lipids",SUMOylation,"Generic Transcription Pathway","M
itotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Diseases of carbohydrate metabolism","M Phase","Metabolism of steroids","Fatty 
acid metabolism","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline
 hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcription
al Regulation by MECP2","Arachidonic acid metabolism","SUMOylation of intracellular receptors","Centrosome maturation","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell 
Migration","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Recycling of bile acids and salts","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centros
omes","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",
"Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Et
hanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","Homologous DNA Pair
ing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Re
gulation of TP53 Degradation"}

> <broad_targets>
{TUBA4A,TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{"Vincristine sulfate",Oncovin,"Vincristine sulfate salt",2068-78-2,2068782,"Vincristine sulphate","Vincristine (sulfate)",UNII-T5IRO3534A,UNIIT5IRO3534A,C46H58N4O14S,Vincrex,Onkovin,Vincrisul,MLS0008
63277,T5IRO3534A,"VCR sulfate",Marqibo,SMR000058540,Lill,SAM001246570,CPD000058540}

> <pdid>
PD003310

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5388992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    4.6313    0.6796    0.0000 C   0  0
    3.3312   -0.0685    0.0000 C   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  1  0  0  0
   -0.5665   -0.7830    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3922    1.5769    0.0000 O   0  0
   -7.2643    0.3565    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 21 14  1  0
 11 22  1  0
 22 23  1  1
 22 24  1  0
 24  3  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 10 33  1  0
 33  3  1  0
 33  7  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18779

> <plate>
PLATE 008

> <well>
A3

> <supplier_cmpd_name>
Vindoline

> <ctcr_id>
2767

> <supplier_cmpd_id>
T2773

> <smiles>
CC[C@]12C=CCN3CC[C@]4(C(N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vindoline,C25H32N2O6,2182-14-1,2182141,SPECTRUM1505004,SCHEMBL20932855,CCG-231693,CCG231693,AS-15196,AS15196,O453,T2773,1505004,VINDOLINE}

> <pdid>
PD000659

> <targets>
{Microtubule/Tubulin}

> <classes>
{CNS stimulant/depressant,antihyperglycaemic,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{16667702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 N   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -6.5040    5.2413    0.0000 C   0  0
   -5.2054    5.9922    0.0000 O   0  0
   -7.8033    5.9909    0.0000 O   0  0
    0.0031    3.0008    0.0000 N   0  3
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  5
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
  4 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18780

> <plate>
PLATE 008

> <well>
A4

> <supplier_cmpd_name>
Alofanib

> <ctcr_id>
12461

> <supplier_cmpd_id>
T5122

> <smiles>
CC1=CC(=C(C=C1C2=CN=CC=C2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alofanib,1612888-66-0,1612888660,"3-(N-(4-methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid","3(N(4methyl2nitro5(pyridin3yl)phenyl)sulfamoyl)benzoic acid",RPT-835(alofanib),RPT835(alofanib
),UNII-LQX7RFK8MZ,UNIILQX7RFK8MZ,RPT-835,RPT835,LQX7RFK8MZ,ES000835,"Alofanib (INN)",Alofanib(RPT835),Syn007154,CHEMBL4594436,SCHEMBL18660613,AMY16650,B,T5122}

> <pdid>
PD098287

> <targets>
{FGFR2,Apoptosis,FGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{86280646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.3053    4.8144    0.0000 C   0  0
    0.0000    4.0753    0.0000 C   0  0  1  0  0  0
   -1.2735    4.8394    0.0000 C   0  0
   -2.5641    4.0923    0.0000 C   0  0
   -3.8206    4.8394    0.0000 C   0  0
   -5.1281    4.0923    0.0000 C   0  0  1  0  0  0
   -5.8234    5.4214    0.0000 C   0  0
   -6.5884    3.3961    0.0000 O   0  0
   -5.1451    2.6150    0.0000 C   0  0  1  0  0  0
   -3.8206    1.8679    0.0000 C   0  0
   -3.8546    0.3736    0.0000 C   0  0  2  0  0  0
   -2.5810   -0.3566    0.0000 N   0  0
   -2.5810   -1.8339    0.0000 C   0  0
   -3.8805   -2.5831    0.0000 O   0  0
   -1.2905   -2.5810    0.0000 C   0  0
    0.0000   -1.8339    0.0000 C   0  0  2  0  0  0
    1.2995   -2.5831    0.0000 O   0  0
    0.0000   -0.3566    0.0000 C   0  0
    0.0375    1.1429    0.0000 C   0  0
   -1.2823   -1.1348    0.0000 C   0  0
    1.2735    0.3736    0.0000 C   0  0
    2.5714   -0.3784    0.0000 O   0  0
    1.2735    1.8509    0.0000 C   0  0  2  0  0  0
    2.5752    2.5963    0.0000 C   0  0
    0.0000    2.5980    0.0000 C   0  0  1  0  0  0
   -1.3016    1.8525    0.0000 O   0  0
   -5.1565   -0.3728    0.0000 C   0  0
   -6.4531    0.3815    0.0000 C   0  0
   -5.1619   -1.8736    0.0000 C   0  0
   -6.4639   -2.6201    0.0000 C   0  0
   -6.6092   -4.1003    0.0000 C   0  0
   -8.0780   -4.4048    0.0000 S   0  0
   -8.8214   -3.1020    0.0000 C   0  0
  -10.3124   -2.9377    0.0000 C   0  0
   -7.8122   -1.9923    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  6
  9  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25  2  1  0
 25 26  1  1
 11 27  1  6
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18781

> <plate>
PLATE 008

> <well>
A5

> <supplier_cmpd_name>
Ixabepilone

> <ctcr_id>
5385

> <supplier_cmpd_id>
T6864

> <smiles>
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)/C(C)=C/c3csc(C)n3

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule stabilizing agent"}

> <synonyms>
{Ixabepilone,219989-84-1,219989841,"Azaepothilone B",Ixempra,BMS-247550,BMS247550,"Aza-epothilone B","BMS 247550-1","BMS 2475501","BMS 247550-01","BMS 24755001",UNII-K27005NP0A,UNIIK27005NP0A,CHEBI:63
605,K27005NP0A,NSC747973,BMS-247550-01,BMS24755001,"BMS 247550","Ixempra (TN)","Ixempra kit","Ixempra (TM)",16-Aza-epot,16Azaepot,T6864,747973,"NSC 747973"}

> <pdid>
PD004104

> <targets>
{Apoptosis,Microtubule/Tubulin}

> <classes>
{Microtubule inhibitor,Apoptosis,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{6445540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3973   -2.9877    0.0000 C   0  0
  -11.6998   -3.7334    0.0000 C   0  0
  -12.9966   -2.9795    0.0000 O   0  0
   -6.5019   -5.2484    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
  3 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18782

> <plate>
PLATE 008

> <well>
A6

> <supplier_cmpd_name>
Apabetalone

> <ctcr_id>
12462

> <supplier_cmpd_id>
T2480

> <smiles>
c1(cc(c2c(c1)[nH]c(nc2=O)c1cc(c(c(c1)C)OCCO)C)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BRD3}

> <broad_moa>
{"apolipoprotein expression enhancer"}

> <synonyms>
{Apabetalone,1044870-39-4,1044870394,RVX-208,RVX208,RVX-000222,RVX000222,"RVX 208",UNII-8R4A7GDZ1D,UNII8R4A7GDZ1D,"RVX 000222",8R4A7GDZ1D,QC-216,QC216,"Apabetalone (INN)","Apabetalone (USAN:INN)",1K0,
4j1p,4j3i,4mr4,4mr6,"Apabetalone (USAN/INN)",SCHEMBL145019,GTPL7034,SCHEMBL1,T2480}

> <pdid>

> <targets>
{BD2,Epigenetic Reader Domain,HIV}

> <classes>
{Chromatin/Epigenetic,Anti-infection,Epigenetics}

> <pubchem_cids>
{135564749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -6.1646   -0.7552    0.0000 O   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.1503   -1.0783    0.0000 C   0  0
  -10.6419   -1.2376    0.0000 C   0  0
  -11.5255   -0.0255    0.0000 C   0  0
  -10.9177    1.3458    0.0000 C   0  0
   -9.4261    1.5051    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  2  0
 20  7  1  0
  6 21  1  0
 21 22  2  0
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18783

> <plate>
PLATE 008

> <well>
A7

> <supplier_cmpd_name>
INH1

> <ctcr_id>
12463

> <supplier_cmpd_id>
T2502

> <smiles>
Cc1cc(C)c(c2csc(NC(=O)c3ccccc3)n2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NDC80}

> <broad_moa>
{"Hec1 inhibitor"}

> <synonyms>
{INH1,313553-47-8,313553478,"Benzamide,N-(4-(2,4-dimethylphenyl)-2-thiazolyl)-","Benzamide,N(4(2,4dimethylphenyl)2thiazolyl)","N-(4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl)benzamide","N(4(2,4dimethylphe
nyl)1,3thiazol2yl)benzamide","N-(4-(2,4-dimethylphenyl)thiazol-2-yl)benzamide","N(4(2,4dimethylphenyl)thiazol2yl)benzamide","IBT 13131",LM-3287,LM3287,Oprea1_380163,Oprea1380163,Oprea1-380163,"Oprea1 
380163",AMBZ0347,CHEMBL471411,SCHEMBL2753844,SCHEM,T2502}

> <pdid>
PD010295

> <targets>
{Hec1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{959043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5053    0.0000 C   0  0
    6.4921   -0.7549    0.0000 F   0  0
    3.8943   -0.7553    0.0000 F   0  0
    5.1931   -0.0053    0.0000 F   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    6.4893   -5.2669    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 19 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18784

> <plate>
PLATE 008

> <well>
A8

> <supplier_cmpd_name>
J147

> <ctcr_id>
12464

> <supplier_cmpd_id>
T1993

> <smiles>
C(=O)(C(F)(F)F)N(/N=C/c1cc(ccc1)OC)c1c(cc(cc1)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"BDNF inducer"}

> <synonyms>
{1146963-51-0,1146963510,"J 147",SCHEMBL21294998,AOB2430,ZINC59155662,B5804,T1993,J147}

> <pdid>
PD012900

> <targets>
{BDNF}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{91885410}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18785

> <plate>
PLATE 008

> <well>
A9

> <supplier_cmpd_name>
Flubendazole

> <ctcr_id>
10932

> <supplier_cmpd_id>
T0009

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(F)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{Flubendazole,31430-15-6,31430156,Flubendazol,Flumoxane,Fluvermal,Flubenol,"Methyl (5-(4-fluorobenzoyl)-1H-benzo(d)imidazol-2-yl)carbamate","Methyl (5(4fluorobenzoyl)1Hbenzo(d)imidazol2yl)carbamate",F
lubendazolum,"Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate","Methyl 5(pfluorobenzoyl)2benzimidazolecarbamate","R 17,889",UNII-R8M46911LR,UNIIR8M46911LR,"Methyl (5-(4-flu","Methyl (5(4flu",T0009
}

> <pdid>

> <targets>
{microtubule}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{35802}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7988    1.4819    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18786

> <plate>
PLATE 008

> <well>
A10

> <supplier_cmpd_name>
UNC 926 hydrochloride

> <ctcr_id>
12465

> <supplier_cmpd_id>
T4012

> <smiles>
C1CCN(C1)C1CCN(CC1)C(=O)c1cc(ccc1)Br

> <pd_targets>
{L3MBTL1,L3MBTL3,L3MBTL4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{"Other protein targets","Chromatin-interacting transcriptional repressors","Methyllysine reader proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{L3MBTL1}

> <broad_moa>
{"MBT inhibitor"}

> <synonyms>
{UNC-926,UNC926,1184136-10-4,1184136104,"UNC 926 hydrochloride","UNC 926","UNC-926 free base","UNC926 free base",CHEMBL2426369,"1184136-10-4 (free base)","1184136104 (free base)",(3-Bromophenyl)(4-(1-
pyrrolidinyl)-1-piperidinyl)methanone,(3Bromophenyl)(4(1pyrrolidinyl)1piperidinyl)methanone,(3-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl),(3bromophenyl)(4pyrrolidin1ylpiperidin1yl),T4012}

> <pdid>
PD040278

> <targets>
{L3MBTL1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{61041645}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18787

> <plate>
PLATE 008

> <well>
A11

> <supplier_cmpd_name>
Nocodazole

> <ctcr_id>
11111

> <supplier_cmpd_id>
T2802

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HPGDS}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{nocodazole,31430-18-9,31430189,Oncodazole,"R 17934",Nocodazolum,Nocodazol,"NSC 238159","R 17,934",C14H11N3O3S,"Methyl N-(6-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl)carbamate","Methyl N(6(thiophene
2carbonyl)1Hbenzimidazol2yl)carbamate","methyl (5-(thiophene-2-carbonyl)-1H-benzo(d)imidazol-2-yl)carbamate","methyl (5(thiophene2carbonyl)1Hbenzo(d)imidazol2yl)carbamate",UNII-,UNII,T2802,Nocodazole}

> <pdid>

> <targets>
{Abl,"Abl (E255K)","Abl (T315I)",microtubule}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{4122}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    8.1165    0.8254    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 N   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9879    2.6747    0.0000 O   0  0
   -6.4206    2.2305    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -2.6401   -3.4480    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18788

> <plate>
PLATE 008

> <well>
A12

> <supplier_cmpd_name>
Molibresib

> <ctcr_id>
3746

> <supplier_cmpd_id>
T1906

> <smiles>
CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

> <pd_targets>
{BRD3,BRD4,BRD2,BRDT}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al regulation by RUNX3","RUNX3 regulates p14-ARF"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{GSK525762,1260530-43-5,1260530435,SCHEMBL12671490,HMS3426I13,HMS3653M15,GSK-525768A,GSK525768A,AKOS026750255,NCGC00387846-03,NCGC0038784603,AK174790,DA-33590,DA33590,CS-0007076,CS0007076,FT-0700437,F
T0700437,T1906,S7189,Molibresib,I-BET-762}

> <pdid>
PD003552

> <targets>
{"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{52934829}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.7932   -8.3203    0.0000 C   0  0
    2.5451   -7.0223    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  2  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18789

> <plate>
PLATE 008

> <well>
A13

> <supplier_cmpd_name>
Mebendazole

> <ctcr_id>
1318

> <supplier_cmpd_id>
T1155

> <smiles>
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3

> <pd_targets>
{ABL1,KDR,HIF1A,HTT,IMPA1,ALDH1A1,CYP1A2,LMNA,LEF,CDPK1,ABCC4,TUBA1A,TUBB4B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other nuclear protein",Transporter,"Membrane receptor","Structural protein",Kinase,Hydrolase,Oxidoreductase,"Cytochrome P450",Protease,"Primary a
ctive transporter","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 1","Metallo protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","TK protein kin
ase group","Cytochrome P450 family 1A","Metallo protease MAE clan","ABCC subfamily","Monoamine-derivative receptor (family A GPCR)","Tyrosine protein kinase Abl family","Tyrosine protein kinase VEGFR 
family","Cytochrome P450 1A1","Metallo protease M34 family","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Catalytic receptors","Inositol phosphate turnover","Cytochrome P450","ATP-binding cassette transporter family",Tubulins,"Receptor kinases","Ino
sitol monophosphatase","CYP1 family","ABCC subfamily","Receptor guanylyl cyclase (RGC) family","TK: Tyrosine kinase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","Non-receptor tyrosine kin
ases (nRTKs)","Receptor tyrosine kinases (RTKs)","Abl family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell Cycle",Hemostasis,"Infectious disease","Signaling by Receptor Tyrosine Kinase
s","Cellular responses to stress","RNA Polymerase II Transcription","Inositol phosphate metabolism","Biological oxidations",Mitotic,"Platelet activation","signaling and aggregation","Leishmania infect
ion","Signaling by VEGF","Cellular response to hypoxia","Generic Transcription Pathway","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","M Phase","Uptake and 
actions of bacterial toxins","Response to elevated platelet cytosolic Ca2+","Mitotic G2-G2/M phases","Parasite infection","VEGFA-VEGFR2 Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Transcriptional Regulation by MECP2","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","P
latelet degranulation","G2/M Transition","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","Regulation of MECP2 expression and activity",Xenobiotics,"Mitotic Anaphase","Centrosome maturat
ion","FCGR3A-mediated phagocytosis","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organiza
tion from the centrosome","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{mebendazole,31431-39-7,31431397,Vermox,Telmin,Mebenvet,Pantelmin,Vermirax,Mebenoazole,Ovitelmin,Bantenol,Mebutar,Lomper,MBDZ,Besantin,Vermicidin,Verpanyl,Noverme,Mebendazol,"Methyl (5-benzoyl-1H-benz
o(d)imidazol-2-yl)carbamate","Methyl (5benzoyl1Hbenzo(d)imidazol2yl)carbamate",Mebendazolum,5-Benzoyl,5Benzoyl,T1155,SAM002548959,1501110,Prestw-217,Mebendazole,CPD000036734,MEBENDAZOLE}

> <pdid>
PD001898

> <targets>
{}

> <classes>
{anthelmintic}

> <pubchem_cids>
{4030}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -3.7257    1.8181    0.0000 O   0  0
   -5.6342    0.0546    0.0000 O   0  0
   -6.6534    1.1562    0.0000 C   0  0
   -8.1165    0.8254    0.0000 C   0  0
   -7.6716    2.2577    0.0000 C   0  0
   -6.2088    2.5888    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.6401   -3.4480    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    2.7740    3.3412    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22  4  1  0
 22 17  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
  5 30  1  0
 30  2  2  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18790

> <plate>
PLATE 008

> <well>
A14

> <supplier_cmpd_name>
(+)-JQ-1

> <ctcr_id>
7894

> <supplier_cmpd_id>
T2110

> <smiles>
Cc1sc2c(C(=NC(CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4)c1C

> <pd_targets>
{BRD2,BRD3,BRD4,BRDT,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional regulation by RUNX3","Potential
 therapeutics for SARS","Transcriptional Regulation by TP53","RUNX3 regulates p14-ARF","TP53 Regulates Transcription of Cell Death Genes","TP53 Regulates Transcription of Genes Involved in Cytochrome 
C Release"}

> <broad_targets>
{BRD4,BRDT}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{26852471,1268524-71-5,1268524715,"(R)-(-)-JQ1 Enantiomer","(R)()JQ1 Enantiomer",(-)-JQ1,()JQ1,(-)-JQ-1,(R)-JQ1,(R)JQ1,LSM-6333,LSM6333,SCHEMBL881208,CHEMBL3220211,CHEBI:95081,EX-A463,EXA463,BDBM20542
9,2826AH,HY-13030A,HY13030A,MFCD22124456,ZINC71789385,AKOS025147026,CS-0646,CS0646,DS-8567,DS8567,SB17022,"(R)-JQ1 (3)","(R)JQ1 (3)",(?)-JQ-1,(?)JQ1,A8181,S,T2110,S7110,(+)-JQ-1,(+)-JQ1}

> <pdid>
PD000031

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{49871818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18791

> <plate>
PLATE 008

> <well>
A15

> <supplier_cmpd_name>
Paclitaxel

> <ctcr_id>
4999

> <supplier_cmpd_id>
T0968

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.1143    4.0030    0.0000 N   0  0
    2.5804    3.6943    0.0000 C   0  0
    3.0461    2.2684    0.0000 C   0  0
    3.5832    4.8108    0.0000 C   0  0
    5.0515    4.5039    0.0000 C   0  0
    6.0515    5.6219    0.0000 C   0  0
    5.5833    7.0470    0.0000 C   0  0
    4.1151    7.3540    0.0000 C   0  0
    3.1151    6.2360    0.0000 N   0  0
    0.5041    5.3733    0.0000 C   0  0
    1.2541    6.6723    0.0000 O   0  0
   -0.9876    5.2165    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 O   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18792

> <plate>
PLATE 008

> <well>
A16

> <supplier_cmpd_name>
I-BET151

> <ctcr_id>
6564

> <supplier_cmpd_id>
T2120

> <smiles>
COc1cc2c3N(C(C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C

> <pd_targets>
{BRD4,BRD3,CYP2C9,BRD2,CYP3A4,PDE4B,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,"Cytochrome P450",Phosphodiesterase,Writer,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Phosphodiesterase 4","Histone acetyltransferase","Cy
tochrome P450 family 2C","Cytochrome P450 family 3A","Phosphodiesterase 4B","p300/CBP family","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Cytochrome P450","Cyclic nucleotide turnover/signalling","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","
CYP2 family: drug metabolising subset","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Non-enzymatic BRD containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Signal Transduction","Infectious disease","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Signaling by GPCR","S
ARS-CoV Infections","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Potential thera
peutics for SARS","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Transcriptional Regulation by
 TP53",Xenobiotics,"RUNX3 regulates p14-ARF","Biosynthesis of maresins","Opioid Signalling","TP53 Regulates Transcription of Cell Death Genes","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","D
ARPP-32 events","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{"BET151 (GSK1210151A",SCHEMBL1904423,I-BET-151,IBET151,HMS3426K13,HMS3656D08,AKOS026750362,NCGC00389506-02,NCGC0038950602,AK-98133,AK98133,T2120,S2780,I-BET151,"I-BET151 (GSK1210151A)"}

> <pdid>
PD003679

> <targets>
{"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{52934274}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -0.0155   -7.4981    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1954   -3.0153    0.0000 N   0  3
    6.4908   -3.7717    0.0000 O   0  0
    5.2033   -1.5153    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   9   1  11  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18793

> <plate>
PLATE 008

> <well>
A17

> <supplier_cmpd_name>
KRIBB11

> <ctcr_id>
11610

> <supplier_cmpd_id>
T3652

> <smiles>
CNc1nc(c(cc1)[N+](=O)[O-])Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{HSF1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation","Attenuation phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KRIBB11,342639-96-7,342639967,"N2-(1H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine","N2(1Hindazol5yl)N6methyl3nitropyridine2,6diamine",CHEMBL3609826,"N2-(1H-indazole-5-yl)-N6-methyl-3-nitropyr
idine-2,6-diamine","N2(1Hindazole5yl)N6methyl3nitropyridine2,6diamine","2-N-(1H-indazol-5-yl)-6-N-methyl-3-nitropyridine-2,6-diamine","2N(1Hindazol5yl)6Nmethyl3nitropyridine2,6diamine","KRIBB-11;KRIBB
 11","KRIBB11;KRIBB 11",SCHEMBL,T3652}

> <pdid>
PD069658

> <targets>
{HSF1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{69894253}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -1.2946   -3.7531    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0999    3.7419    0.0000 C   0  0
  -10.3966    2.9880    0.0000 O   0  0
   -9.1049    5.2419    0.0000 O   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    5.2088    5.9860    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
  4 24  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18794

> <plate>
PLATE 008

> <well>
A18

> <supplier_cmpd_name>
GSK1324726A

> <ctcr_id>
11952

> <supplier_cmpd_id>
T6021

> <smiles>
C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c1ccc(cc1)C(=O)O)Nc1ccc(cc1)Cl

> <pd_targets>
{TAF1L,BRD3,BRD4,TAF1,CREBBP,PBRM1,BRD2,CYP2C9,CYP3A4,TRIM24,BRDT,CYP2C19,EP300,TRIM33,BRWD1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Writer,"Cytochrome P450",Bromodomain,"Histone acetyltransferase","Cytochrome P450 family 2","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","p
300/CBP family","Cytochrome P450 family 2C","Cytochrome P450 family 3A","WDR domain","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Cytochrome P450","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","
CYP2 family: drug metabolising subset","CYP3 family","TAF1 family","Bromodomain kinase (BRDK) family","TIF1 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Immune System","Infectious disease","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","Diseases of signal transduc
tion by growth factor receptors and second messengers","Cytokine Signaling in Immune system","HIV Infection","SARS-CoV Infections","Generic Transcription Pathway","Phase I - Functionalization of compo
unds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR in disease","Signaling by Interleukins","HIV Life Cycle","Potential therapeutics for SARS","Transcriptional Regulat
ion by TP53","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Signaling by FGFR1 in diseas
e","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Interleukin-7 signaling","Late Phase of HIV Life Cycle","TP53 Regulates Transcription of Cell Death Genes","RUNX1 interacts with co-fac
tors whose precise effect on RUNX1 targets is not known","RUNX3 regulates p14-ARF",Xenobiotics,"Biosynthesis of maresins","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Downregulati
on of SMAD2/3:SMAD4 transcriptional activity","Transcription of the HIV genome","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","CYP2E1 reactions","Biosynthesis of maresin-lik
e SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Activity through Acetylation","HIV Transcription Initiation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK1324726A,1300031-52-0,1300031520,I-BET-726,IBET726,CHEMBL2177300,"GSK1324726A (I-BET726)","GSK1324726A (IBET726)",C25H23ClN2O3,GSK-1324726A,4bjx,4uyf,4uyg,73B,SCHEMBL1906368,AOB87104,EX-A2221,EXA2
221,2444AH,BDBM50028142,"GSK 1324726A",MFCD28144683,NSC782763,s7620,ZINC95504909,CCG-269073,CCG269073,CS-,CS,T6021}

> <pdid>
PD021582

> <targets>
{BRD2,BRD3,BRD4}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{52912222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2211    6.8711    0.0000 C   0  0
   -0.2851    7.4666    0.0000 C   0  0
    0.7318    8.5693    0.0000 O   0  0
   -1.7759    7.6329    0.0000 C   0  0
   -2.3947    6.2665    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  5  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18795

> <plate>
PLATE 008

> <well>
A19

> <supplier_cmpd_name>
2-Methoxyestradiol

> <ctcr_id>
5779

> <supplier_cmpd_id>
T2220

> <smiles>
COc1cc2C3CCC4(C)C(O)CCC4C3CCc2cc1O

> <pd_targets>
{TUBB2B,LMNA,SHBG,KMT2A,MEN1,GMNN,TUBA1A,GAA,MAPT,AMPC,NFO,PMP22,BLM,CYP1B1,CYP1A1,MTOR,LEF,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Secreted protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein",Reader,Hydrolase,"Cytochrome P450",Kinase,Bromodomain,"C
ytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","Atypical protein kinase P
IKK family","Atypical protein kinase FRAP subfamily",Protease,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M34 family","Cytoc
hrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Cytochrome P450","Kinases (EC 2.7.x.x)","CYP1 family",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Developmental Biology","DNA Repair",Metabolism,"Gene expression (Transcription)",Mitotic,"Diseases of metabolism","Transmission across Chemical Synapses","Nerv
ous system development","DNA Double-Strand Break Repair","Biological oxidations","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Diseases of carbohydrate metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Phase I - Functionalization of compound
s","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombi
nation (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","Mitotic Anaphase","Activation of the pre-replicative complex","Glyco
gen storage disease type II (GAA)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Endogenous sterols",Xenobiotics,"Regulation of TP53 Activity","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Sealing of the nuclear envelope (NE) by ESCRT-I
II","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Infectious disease","Metabolism of lipids","Up
take and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{COMT,CYP19A1,CYP1A1,CYP1B1,HIF1A,TUBB}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{2-ME2;NSC-659853,2ME2;NSC659853,2-Methoxy-.beta.-estradiol,2Methoxy.beta.estradiol,NSC659853,2-methoxy-17-estradiol,2methoxy17estradiol,Neuro_000385,Neuro000385,Neuro-000385,"Neuro 000385",CHEMBL2357
6,"2-Methoxyestradiol-(13C,d3)","2Methoxyestradiol(13C,d3)",SCHEMBL13123068,CHEBI:110165,HMS3268G22,1217470-09-1,1217470091,AKOS015967320,FT-0612836,FT0612836,2-Methoxyestra-1(10),2Methoxyestra1(10),2
,4-triene-3,4triene3,17-d,17d,T2220,S1233,2-Methoxyestradiol,"2-Methoxyestradiol (2-MeOE2)"}

> <pdid>
PD008759

> <targets>
{HIF}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{1573}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 N   0  0
   -3.7887   -8.3707    0.0000 C   0  0
   -3.3180   -9.7949    0.0000 C   0  0
   -1.8180   -9.7874    0.0000 C   0  0
   -1.3617   -8.3584    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18796

> <plate>
PLATE 008

> <well>
A20

> <supplier_cmpd_name>
UNC669

> <ctcr_id>
6911

> <supplier_cmpd_id>
T2252

> <smiles>
Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3

> <pd_targets>
{L3MBTL3,L3MBTL1,L3MBTL4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{"Other protein targets","Chromatin-interacting transcriptional repressors","Methyllysine reader proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{L3MBTL1}

> <broad_moa>
{"L3MBTL antagonist"}

> <synonyms>
{3-Bromo-5-((4-Pyrrolidin-1-Ylpiperidin-1-Yl)carbonyl)pyridine,3Bromo5((4Pyrrolidin1Ylpiperidin1Yl)carbonyl)pyridine,1314241-44-5,1314241445,UNC669,"UNC 669",UNC-669,(5-bromopyridin-3-yl)(4-(pyrrolidi
n-1-yl)piperidin-1-yl)methanone,(5bromopyridin3yl)(4(pyrrolidin1yl)piperidin1yl)methanone,CHEMBL1235119,(5-bromo-3-pyridinyl)-(4-(1-pyrrolidinyl)-1-piperidinyl)methanone,(5bromo3pyridinyl)(4(1pyrrolid
inyl)1piperidinyl)methanone,ML,T2252,S7373}

> <pdid>
PD010329

> <targets>
{MBT,"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{46931242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.4360  -10.6208    0.0000 S   0  0
   -2.7351  -11.3706    0.0000 C   0  0
   -3.8497  -10.3667    0.0000 C   0  0
   -3.2393   -8.9965    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18797

> <plate>
PLATE 008

> <well>
A21

> <supplier_cmpd_name>
CK-636

> <ctcr_id>
7916

> <supplier_cmpd_id>
T1820

> <smiles>
Cc1[nH]c2ccccc2c1CCNC(=O)c3sccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACTR2,ACTR3,ARPC1B,ARPC2,ARPC3,ARPC4,ARPC5}

> <broad_moa>
{"actin related protein inhibitor"}

> <synonyms>
{K63,CK-636,CK636,442632-72-6,442632726,N-(2-(2-methyl-1H-indol-3-yl)ethyl)thiophene-2-carboxamide,N(2(2methyl1Hindol3yl)ethyl)thiophene2carboxamide,CK-0944636,CK0944636,UNII-82XC8RSD8V,UNII82XC8RSD8V
,82XC8RSD8V,"CK 636",N-(2-(2-methylindol-3-yl)ethyl)-2-thienylcarboxamide,N(2(2methylindol3yl)ethyl)2thienylcarboxamide,N-(2-(2-Methyl-1H-indol-3-yl)ethyl)-2-thiophenecarboxamide,N(2(2Methyl1Hindol3yl
)ethyl)2thiophenecarboxamide,N-(2-(2-Met,N(2(2Met,T1820,S7497}

> <pdid>
PD004618

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{588963}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 65  0  0  1  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    2.7740    3.3412    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0  1  0  0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -3.7257    1.8181    0.0000 O   0  0
   -5.6342    0.0546    0.0000 N   0  0
   -6.6534    1.1562    0.0000 C   0  0
   -8.1173    0.8252    0.0000 C   0  0
   -9.1366    1.9268    0.0000 C   0  0
  -10.6005    1.5958    0.0000 C   0  0
  -11.6197    2.6975    0.0000 C   0  0
  -13.0836    2.3665    0.0000 C   0  0
  -14.1029    3.4681    0.0000 C   0  0
  -15.5667    3.1371    0.0000 C   0  0
  -16.5860    4.2387    0.0000 N   0  0
  -18.0499    3.9078    0.0000 C   0  0
  -18.4945    2.4752    0.0000 O   0  0
  -19.0692    5.0094    0.0000 C   0  0
  -20.5330    4.6784    0.0000 O   0  0
  -21.5523    5.7800    0.0000 C   0  0
  -21.1053    7.2119    0.0000 C   0  0
  -22.1218    8.3150    0.0000 C   0  0
  -23.5853    7.9863    0.0000 C   0  0
  -24.0324    6.5544    0.0000 C   0  0
  -25.3949    5.9291    0.0000 C   0  0
  -26.7025    6.6642    0.0000 O   0  0
  -25.2210    4.4393    0.0000 N   0  0
  -26.3246    3.4223    0.0000 C   0  0
  -25.8816    1.9874    0.0000 C   0  0
  -26.9051    0.8908    0.0000 C   0  0
  -28.3665    1.2288    0.0000 C   0  0
  -29.3900    0.1323    0.0000 O   0  0
  -28.8044    2.6635    0.0000 N   0  0
  -27.7810    3.7601    0.0000 C   0  0
  -28.2185    5.1949    0.0000 O   0  0
  -23.7502    4.1443    0.0000 C   0  0
  -23.1243    2.7812    0.0000 O   0  0
  -23.0159    5.4513    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.6401   -3.4480    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 36  1  0
 42 43  2  0
 35 44  1  0
 44 45  2  0
 44 46  1  0
 46 28  1  0
 46 32  2  0
 10 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52  4  1  0
 52 47  1  0
  8 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 53  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18798

> <plate>
PLATE 008

> <well>
A22

> <supplier_cmpd_name>
dBET6

> <ctcr_id>
12466

> <supplier_cmpd_id>
T5130

> <smiles>
Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c13)c1nnc(C)n-21)c1ccc(Cl)cc1

> <pd_targets>
{TRIM24,TRIM33,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Infectious disease","Signaling by FGFR 
in disease","Generic Transcription Pathway","SARS-CoV Infections","Signaling by FGFR1 in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Potential therapeutics for SARS","FGFR1 
mutant receptor activation","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dBET6,1950634-92-0,1950634920,CHEMBL4303781,SCHEMBL17859031,GTPL10534,EX-A3094,EXA3094,s8762,HY-112588,HY112588,CS-0047679,CS0047679,T5130}

> <pdid>
PD043890

> <targets>
{BET}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{121427831}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.0218   -6.6946    0.0000 C   0  0
    1.0365   -7.7994    0.0000 C   0  0
    2.4007   -7.1758    0.0000 C   0  0
    2.2293   -5.6856    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  8  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18799

> <plate>
PLATE 008

> <well>
B3

> <supplier_cmpd_name>
Amcinonide

> <ctcr_id>
232

> <supplier_cmpd_id>
T0261

> <smiles>
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]24C

> <pd_targets>
{RORC,HIF1A,NPSR1,NR3C1,ANXA1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Ion channel","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Cysteine 
protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamil
y 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Signal Transduction","RNA Polymerase II Transcription","Cellular responses to stress","Infectious disease","Signali
ng by GPCR","Generic Transcription Pathway","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of
 Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cell Migration","An
ti-inflammatory response favouring Leishmania parasite infection","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Peptide ligand-binding receptors","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW147,amcinonide,51022-69-6,51022696,Cyclocort,Amcinonidum,Triamcinolonacetatcyclopentanonid,CL-34699,CL34699,Visderm,"CL 34699",UNII-423W026MA9,UNII423W026MA9,MLS000028656,MLS001333715,CHEBI:3119
9,423W026MA9,Amcinonido,SMR000058920,amcinonida,"Amcinonidum (INN-Latin)","Amcinonidum (INNLatin)",Prestw-1476,Amcinonide}

> <pdid>
PD000863

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{443958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2961    5.2539    0.0000 C   0  0
    2.5066    6.1180    0.0000 C   0  0
    2.0381    7.5429    0.0000 C   0  0
    0.5381    7.5377    0.0000 C   0  0
    0.0795    6.1095    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -3.9002   -0.7505    0.0000 C   0  0
   -5.2005   -1.4984    0.0000 C   0  0
   -6.4983   -0.7463    0.0000 N   0  0
   -6.4959    0.7537    0.0000 C   0  0
   -5.1957    1.5016    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18800

> <plate>
PLATE 008

> <well>
B4

> <supplier_cmpd_name>
A-196

> <ctcr_id>
12467

> <supplier_cmpd_id>
T4343

> <smiles>
Clc1cc3c(cc1Cl)c(nnc3NC2CCCC2)c4ccncc4

> <pd_targets>
{KMT5B,KMT5C}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Chromatin organization","Chromatin modifying enzymes","PKMTs methylate histone lysines"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A-196,A196,1982372-88-2,1982372882,"6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine","6,7dichloroNcyclopentyl4(pyridin4yl)phthalazin1amine","A 196","SGC A-196","SGC A196","Cyclopentyl-(
6,7-dichloro-4-pyridin-4-yl-phthalazin-1-yl)-amine","Cyclopentyl(6,7dichloro4pyridin4ylphthalazin1yl)amine",GTPL8949,CHEMBL4521971,SCHEMBL17968181,BDBM223981,EX-A4473,EXA4473,s7983,AKOS032945052,Z,T43
43}

> <pdid>
PD000034

> <targets>
{SUV420H1,SUV420H2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{117072548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -1.0185   -8.8895    0.0000 C   0  0
   -0.8343   -7.4008    0.0000 C   0  0
    0.5474   -6.8149    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  6
 20 18  1  6
 20  9  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24  8  1  0
 24 25  1  6
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18801

> <plate>
PLATE 008

> <well>
B5

> <supplier_cmpd_name>
Budesonide

> <ctcr_id>
2036

> <supplier_cmpd_id>
T0094

> <smiles>
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{AR,NR3C1,IL5,NFKB1,PGR,RORC,THPO,HSD17B10,CYP3A4,NR3C2,ABCC3,MMP9,ABCC4,ABCB11,IL5RA,ANXA1,PMP22,NPSR1,LMNA,BLM}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Other cytosolic protein","Unclassified protein",Enzyme,Transporter,"Membrane receptor","Ion channel","Nuclear receptor",Oxidoreductase,"Cytochrome P450","Pr
imary active transporter",Protease,"Other ion channel","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","ATP-binding cassette","Metallo protease
",Annexin,"Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","ABCC subfamily","Metallo protease MAM clan","ABCB subfamily","Nucle
ar hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 
group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 2","Metallo protease M10A subfamily","Other nuclear protein","Family A G protein-coupled receptor","Peptide
 receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Peptidases and proteinases","Catalytic receptors","Steroid hormone receptors","
1F. Retinoic acid-related orphans","CYP3 family","ABCC subfamily","MA: Metallo (M) Peptidases","ABCB subfamily","Cytokine receptor family","3C. 3-Ketosteroid receptors","M10: Matrix metallopeptidase",
"IL-3 receptor family","G protein-coupled receptors","Neuropeptide S receptor"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Metabolism of proteins",Hemostasis,Metabolism,"Developmental Biology","Signal Transduction","RNA Polymerase II Transcription","Cytokine Signaling in
 Immune system","Post-translational protein modification","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system developme
nt","Signaling by GPCR","Generic Transcription Pathway","Signaling by Interleukins",SUMOylation,"Platelet Aggregation (Plug Formation)","Branched-chain amino acid catabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Metabolism of steroids","Axon guidance","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","Transcriptional regulation by RUNX2","FOXO-mediated tr
anscription",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DHA-
derived SPMs","Bile acid and bile salt metabolism","EPH-Ephrin signaling","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","RUNX2 regulates bone development","FOXO-mediated transcriptio
n of oxidative stress","metabolic and neuronal genes","Interleukin receptor SHC signaling","Interleukin-1 signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell 
Migration","Biosynthesis of maresins","Recycling of bile acids and salts","EPH-ephrin mediated repulsion of cells","Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","RUNX2 re
gulates osteoblast differentiation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Formyl pept
ide receptors bind formyl peptides and many other ligands",Disease,"Cell Cycle","DNA Repair","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Leishmania infection","M Phase","Homology Directed Repair","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) o
r Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammator
y cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing a
nd strand exchange"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW51,budesonide,Entocort,51333-22-3,51333223,Preferid,Pulmicort,"Rhinocort Aqua",Rhinocort,"Entocort EC","Pulmicort Respules",Budesonidum,Uceris,Budeson,"Pulmicort Flexhaler",Cortivent,Micronyl,Re
spules,Spirocort,Bidien,Budenofalk,CHEBI:3207,MAP-0010,MAP0010,51372-2,513722,T0094,SAM002699898,Prestw-518,Budesonide,CPD000058337}

> <pdid>
PD001573

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2044    2.9940    0.0000 C   0  0
   -6.5039    3.7432    0.0000 C   0  0
   -6.5049    5.2432    0.0000 C   0  0
   -5.2063    5.9941    0.0000 C   0  0
   -3.9068    5.2450    0.0000 C   0  0
   -3.9058    3.7450    0.0000 C   0  0
   -6.4982    0.7397    0.0000 C   0  0
   -7.8002    1.4848    0.0000 C   0  0
   -9.0964    0.7299    0.0000 C   0  0
   -9.0908   -0.7700    0.0000 C   0  0
   -7.7889   -1.5152    0.0000 C   0  0
   -6.4927   -0.7603    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18802

> <plate>
PLATE 008

> <well>
B6

> <supplier_cmpd_name>
JIB-04

> <ctcr_id>
7621

> <supplier_cmpd_id>
T1868

> <smiles>
Clc1ccc(N\N=C(c2ccccc2)\c3ccccn3)nc1

> <pd_targets>
{KDM4C,KDM6B,KDM4E,KDM5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Chromatin organization","Signaling by Rho GTPases","Cellular responses to stress","Chromatin modifying enzymes","RHO GTPase Effectors",
"Cellular Senescence","HDMs demethylate histones","RHO GTPases activate PKNs","Oxidative Stress Induced Senescence","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes K
LK2 and KLK3"}

> <broad_targets>
{KDM4E}

> <broad_moa>
{"histone lysine demethylase inhibitor"}

> <synonyms>
{JIB-04,JIB04,199596-05-9,199596059,"JIB 04","JIB-04 Z-isomer","JIB04 Zisomer",(E)-5-chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine,(E)5chloro2(2(phenyl(pyridin2yl)methylene)hydrazinyl
)pyridine,NSC693627,"JIB-04, NSC 693627","JIB04, NSC 693627",C17H13ClN4,199596-24-2,199596242,CHEMBL1982368,"Jib-04 (nsc 693627) -z","Jib04 (nsc 693627) z",NSC-693627,(Z)-1-(5-chloropyridin-2-yl)-2,(Z
)1(5chloropyridin2yl)2,S7281}

> <pdid>
PD012660

> <targets>
{"Histone demethylases"}

> <classes>
{}

> <pubchem_cids>
{6519698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18803

> <plate>
PLATE 008

> <well>
B7

> <supplier_cmpd_name>
Prednisolone-21-acetate

> <ctcr_id>
515

> <supplier_cmpd_id>
T0337

> <smiles>
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C

> <pd_targets>
{HIF1A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Prednisolone 21-acetate","Prednisolone 21acetate","11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate","11,17Dihydroxy3,20dioxopregna1,4dien21yl acetate",MLS000861600,CHEMBL1519597,HMS2802G03,B
BL036317,CCG-43930,CCG43930,STL450998,AKOS025149896,SMR000460384,VS-13418,VS13418,FT-0674006,FT0674006,SR-01000633805-1,SR010006338051,BRD-A83567094-00,BRDA8356709400,T0337,S2570,Prednisolone-21-aceta
te,"Prednisolone Acetate"}

> <pdid>
PD001790

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{4895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
    8.8990    6.3701    0.0000 Na  0  3
    2.5983   -3.0004    0.0000 O   0  5
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.9007    5.2471    0.0000 O   0  0
   -2.6061    7.5002    0.0000 N   0  0
   -3.9069    8.2488    0.0000 C   0  0
   -3.9122    9.7488    0.0000 C   0  0
   -5.2138   10.4943    0.0000 C   0  0
   -5.2190   11.9943    0.0000 C   0  0
   -6.5207   12.7397    0.0000 C   0  0
   -7.8171   11.9852    0.0000 C   0  0
   -7.8119   10.4853    0.0000 C   0  0
   -9.1083    9.7308    0.0000 O   0  0
   -6.5103    9.7398    0.0000 C   0  0
   -6.5051    8.2398    0.0000 C   0  0
   -5.2034    7.4943    0.0000 C   0  0
   -6.5259   14.2406    0.0000 S   0  0
   -5.2299   14.9959    0.0000 O   0  0
   -7.8278   14.9856    0.0000 O   0  0
   -6.5318   15.7406    0.0000 O   0  5
    6.3990    6.3701    0.0000 Na  0  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  6  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 29 30  1  0
 30 31  2  0
 31 21  1  0
 25 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
M  CHG  4   1   1   2  -1  35  -1  36   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18804

> <plate>
PLATE 008

> <well>
B8

> <supplier_cmpd_name>
AMI-1

> <ctcr_id>
12468

> <supplier_cmpd_id>
T2352

> <smiles>
[Na+].[O-]S(=O)(=O)c1cc2cc(ccc2c(O)c1)NC(=O)Nc1cc2cc(cc(O)c2cc1)S(=O)(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MI,20324-87-2,20324872,AMI-1,AMI1,"Disodium 7,7'-(carbonyldiimino)bis(4-hydroxynaphthalene-2-sulphonate)","Disodium 7,7'(carbonyldiimino)bis(4hydroxynaphthalene2sulphonate)","AMI-1 disodium salt","AM
I1 disodium salt","AMI-1 sodium salt","AMI1 sodium salt","AMI 1",CHEMBL3109656,"EINECS 243-735-4","EINECS 2437354",C21H14N2Na2O9S2,SCHEMBL6079061,DTXSID80889678,BCP15937,s7884,AKOS015918260,AC,T2352}

> <pdid>

> <targets>
{PRMT1,"yeast Hmt1p"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{88489}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18805

> <plate>
PLATE 008

> <well>
B9

> <supplier_cmpd_name>
Suloctidil

> <ctcr_id>
1972

> <supplier_cmpd_id>
T0712

> <smiles>
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1

> <pd_targets>
{ALDH1A1,FFP,RORC,CYP3A4,MAPK1,TP53,ALOX15,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2
,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,XBP1,DDIT3,SLC6A2,SLC6A3,CHRM5,HTR2B,ADORA3,CHRM3,TACR2,ADRA2A,HRH1,EGFR,FYN,ADRA2C,CHRM4,HTR1A,SLC6A4,SIGMAR1,DRD3,HRH2,ADRB3,CHRM1,NPSR1,CYP1A2,LMNA,TSHR,C
YP2D6,CYP2C9,HIF1A,KMT2A,MEN1,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Epigenetic regulator",Oxidoreductase,Transferase,"Nuclear receptor","Cytoch
rome P450",Kinase,"Voltage-gated ion channel","Electrochemical transporter","Family A G protein-coupled receptor",Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Protein Kina
se","Voltage-gated calcium channel","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family
 2",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Monoamine receptor","Nucleotide-like
 receptor (family A GPCR)","Short peptide receptor (family A GPCR)","TK protein kinase group","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C
","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Acetylcholine receptor","Serotonin receptor","Adenosine receptor","Neurokinin recepto
r","Adrenergic receptor","Histamine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Dopamine receptor","Neuropeptide receptor","Cytochrome P450 1A1","Cytochrome P
450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","SLC superfamily of solute carriers","G protein-coupl
ed receptors","Catalytic receptors","Sigma receptors","1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"SLC6 neurotransmitter transporter
 family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Adenosine receptors","Tachykinin receptors",Adrenoceptors,"Histamine receptors","Receptor kinases","Dopamine receptors"
,"Neuropeptide S receptor","CYP1 family","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","T
K: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Cell Cycle","Metabolism of proteins",Disease,"Signal Transduction","Neuronal System","Cellular responses to external stimuli","Biological
 oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System","Cell Cycle Checkpoints","Unfolded Protein Response (UPR)","Disorders of transmembrane transporters","Signa
ling by GPCR","Infectious disease","Transmission across Chemical Synapses",Mitotic,"Cellular responses to stress","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthes
is of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","ATF6 (ATF6-alpha) activates chaperones","SLC transporter disorders","GPCR ligand binding",
"GPCR downstream signalling","HIV Infection","Neurotransmitter clearance","SARS-CoV Infections","Leishmania infection","M Phase","Cellular response to hypoxia","Ethanol oxidation","Transcriptional reg
ulation by RUNX3","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","ATF6 (ATF6-alpha) activates ch
aperone genes","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like recepto
rs)","G alpha (q) signalling events","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Leishmania parasite growth and survival","Cytoc
hrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","RUNX3 Regulates Immune Response and Cell Migration
","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","FOXO-mediated transcription of cell death genes","Amine 
ligand-binding receptors","Nucleotide-like (purinergic) receptors","Peptide ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disea
se pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Biosynthesis of maresin-like SPMs","MAP kinase activation","Stabilization of p53",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Serotonin receptors","Adenosine P1 receptors","Tachykinin receptors bind tachykinins",Adrenoceptors,"His
tamine receptors","EGFR Transactivation by Gastrin","Nef and signal transduction","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initiation o
f Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{suloctidil,54063-56-8,54063568,Suloctdil,2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol,2(octylamino)1(4propan2ylsulfanylphenyl)propan1ol,1-(4-Isopropylthiophenyl)-2-n-octylaminopropanol,1
(4Isopropylthiophenyl)2noctylaminopropanol,2-(octylamino)-1-(4-(propan-2-ylthio)phenyl)-1-propanol,2(octylamino)1(4(propan2ylthio)phenyl)1propanol,NCGC00018301-02,NCGC0001830102,DSSTox_CID_25638,DSSTo
xCID25638,DSSTox-CID-25638,"DSSTox CID 25638",DSSTox_RID_81019,DSSToxRID81019,DSSTox-RID-81019,"DSSTox RID 81019",T0712,1501153,Suloctidil,SULOCTIDIL}

> <pdid>
PD001490

> <targets>
{}

> <classes>
{"peripheral vasodilator"}

> <pubchem_cids>
{5354}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 S   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -5.1988   -0.0070    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0978    0.7360    0.0000 C   0  0
  -10.3984    1.4833    0.0000 C   0  0
  -10.4015    2.9833    0.0000 C   0  0
   -9.1040    3.7360    0.0000 C   0  0
   -7.8034    2.9887    0.0000 C   0  0
  -11.7020    3.7306    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18806

> <plate>
PLATE 008

> <well>
B10

> <supplier_cmpd_name>
C7280948

> <ctcr_id>
12469

> <supplier_cmpd_id>
T2097

> <smiles>
c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)N

> <pd_targets>
{PRMT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Transcription of Cell Cycle Genes","TP53 Regul
ates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{587850-67-7,587850677,4-amino-N-(2-phenylethyl)benzenesulfonamide,4aminoN(2phenylethyl)benzenesulfonamide,4-amino-N-phenethylbenzenesulfonamide,4aminoNphenethylbenzenesulfonamide,C7280948,C-7280948,C
HEMBL1269351,"C 7280948",((4-aminophenyl)sulfonyl)(2-phenylethyl)amine,((4aminophenyl)sulfonyl)(2phenylethyl)amine,"Cambridge id 7280948",Benzenesulfonamide,4-amino-N-(2-phen,4aminoN(2phen,T2097}

> <pdid>
PD012515

> <targets>
{PRMT1,Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{833539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    5.6692    2.6307    0.0000 C   0  0
    5.2291    1.1967    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.6395    1.8472    0.0000 S   0  0
    0.0000    1.7286    0.0000 N   0  0
   -0.2015    3.2154    0.0000 C   0  0
    0.8826    4.2520    0.0000 C   0  0
   -1.6774    3.4832    0.0000 N   0  0
   -2.3882    2.1623    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4012   -2.9095    0.0000 C   0  0
    2.8879   -3.1018    0.0000 C   0  0
    3.4687   -4.4848    0.0000 C   0  0
    2.5615   -5.6793    0.0000 C   0  0
    1.0734   -5.4909    0.0000 C   0  0
    0.4925   -4.1079    0.0000 C   0  0
   -0.9957   -3.9200    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16  5  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18807

> <plate>
PLATE 008

> <well>
B11

> <supplier_cmpd_name>
Etizolam

> <ctcr_id>
12470

> <supplier_cmpd_id>
T6494

> <smiles>
CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <pd_targets>
{PTAFR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","GABA-A receptor","Lipid-like ligand receptor (family A GP
CR)","PAF receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{etizolam,40054-69-1,40054691,Depas,Y-7131,Y7131,C17H15ClN4S,UNII-A76XI0HL37,UNIIA76XI0HL37,A76XI0HL37,AHR3219;Y7131,NCGC00182031-01,NCGC0018203101,Etizolamum,"Etizolam (INN:JAN)","Etizolamum (INN-Lat
in)","Etizolamum (INNLatin)","AHR 3219","BRN 0572740","Sedekopan (TN)","Etizolam (JP17/INN)",DSSTox_CID_3030,DSSToxCID3030,DSSTox-CID-3030,"DSSTox CID 3030",DSSTox_,DSSTox,DSSTox-,T6494,Etizolam}

> <pdid>
PD009014

> <targets>
{"platelet-activating factor (PAF)"}

> <classes>
{Others}

> <pubchem_cids>
{3307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0  1  0  0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0  1  0  0  0
    3.4003    2.8825    0.0000 C   0  0
    2.8555    0.3196    0.0000 O   0  0
   -0.6924    4.0811    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 13 15  1  0
 11 16  1  6
  1 17  1  6
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  1
 22 25  1  6
 21 26  1  1
 20 27  1  6
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18808

> <plate>
PLATE 008

> <well>
B12

> <supplier_cmpd_name>
Shanzhiside methyl ester

> <ctcr_id>
12471

> <supplier_cmpd_id>
T3896

> <smiles>
[C@@H]1([C@H]2[C@@H](C(=CO1)C(=O)OC)[C@@H](C[C@]2(C)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Shanzhiside methyl ester",64421-28-9,64421289,"SHANZHISIDE METHYLESTER","HANZHISIDE METHYL ESTER",SHANZHISIDEMETHYLESTER,Shanzhisidmethylester,MEGxp0_000430,MEGxp0000430,MEGxp0-000430,"MEGxp0 000430
",CHEMBL1081414,ACon0_000910,ACon0000910,ACon0-000910,"ACon0 000910",ACon1_000460,ACon1000460,ACon1-000460,"ACon1 000460",HY-N0630,HYN0630,MFCD00017416,s9307,ZINC3115643,T3896}

> <pdid>
PD065152

> <targets>
{GLP-1,Glucagon Receptor}

> <classes>
{Chromatin/Epigenetic,GPCR/G Protein}

> <pubchem_cids>
{13892722}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18809

> <plate>
PLATE 008

> <well>
B13

> <supplier_cmpd_name>
Betamethasone dipropionate

> <ctcr_id>
4703

> <supplier_cmpd_id>
T1559

> <smiles>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,"PUMICE STONE",CHEMBL1449610,STL451053,AKOS037482518,MCULE-9093329990,MCULE9093329990,AS-13826,AS13826,FT-0603675,FT0603675,FT-0666302,FT0666302,J10388,
S1688,"Betamethasone Dipropionate"}

> <pdid>
PD001048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{546807}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   14.1445    0.8197    0.0000 Cl  0  0
   11.6445    0.8197    0.0000 Cl  0  0
    9.1437    4.9349    0.0000 C   0  0
    7.7193    4.4647    0.0000 N   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    6.8010    0.0568    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.3046    1.1546    0.0000 C   0  0
   -5.6877   -0.2956    0.0000 C   0  0  2  0  0  0
   -6.9812   -1.0448    0.0000 O   0  0
   -8.2825   -0.2971    0.0000 C   0  0
   -9.5812   -1.0493    0.0000 C   0  0
  -10.8824   -0.3015    0.0000 C   0  0
  -12.1815   -1.0515    0.0000 C   0  0
  -13.4806   -0.3015    0.0000 C   0  0
  -13.4806    1.1985    0.0000 O   0  0
  -12.1816    1.9485    0.0000 C   0  0
  -10.8825    1.1985    0.0000 C   0  0
   -4.2375   -0.6788    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 24 34  1  0
 34 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18810

> <plate>
PLATE 008

> <well>
B14

> <supplier_cmpd_name>
EPZ020411 2HCl (1700663-41-7(free base))

> <ctcr_id>
12472

> <supplier_cmpd_id>
T4334

> <smiles>
Cl.Cl.CNCCN(C)Cc1cnnc1c2ccc(cc2)O[C@H]4C[C@H](OCCC3CCOCC3)C4

> <pd_targets>
{PRMT8,PRMT6,PRMT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","RUNX1 regulates genes i
nvolved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Cell Cycle Genes","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
{PRMT6}

> <broad_moa>
{"protein arginine N-methyltransferase inhibitor"}

> <synonyms>
{"095432474 (2HCL","2095432-47-4 (2HCl)","2095432474 (2HCl)","EPZ020411 2HCl","EPZ020411 Dihydrochloride","1700663-41-7(free base)","1700663417(free base)",s7820,CCG-269814,CCG269814,2095432-47-4,2095
432474,T4334,"EPZ020411 2HCl (1700663-41-7(free base))"}

> <pdid>
PD044017

> <targets>
{PRMT6,PRMT1,PRMT8}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{129896715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 29  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    6.3990   -1.5015    0.0000 O   0  0
    7.6982   -0.7519    0.0000 C   0  0
    8.9975   -1.5015    0.0000 N   0  0
    7.6982    0.7481    0.0000 N   0  0
   19.1955   -0.3765    0.0000 Ca  0  2
   15.3945   -1.5031    0.0000 O   0  0
   14.0963   -0.7500    0.0000 C   0  0
   14.0963    0.7500    0.0000 C   0  0
   15.3945    1.5031    0.0000 C   0  0
   15.3924    3.0031    0.0000 O   0  0
   16.6949    0.7554    0.0000 O   0  5
   12.7973    1.5000    0.0000 C   0  0
   11.4982    0.7500    0.0000 C   0  0
   11.4982   -0.7500    0.0000 C   0  0
   12.7973   -1.5000    0.0000 C   0  0
   15.3924   -3.0039    0.0000 C   0  0
   16.6899   -3.7566    0.0000 O   0  0
   14.0920   -3.7516    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 19 29  1  0
 29 30  2  0
 29 31  1  0
M  CHG  3   6  -1  18   2  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18811

> <plate>
PLATE 008

> <well>
B15

> <supplier_cmpd_name>
Carbasalate Calcium

> <ctcr_id>
11240

> <supplier_cmpd_id>
T3608

> <smiles>
O(c1c(C(=O)[O-])cccc1)C(=O)C.O=C(N)N.[Ca+2].O(c1c(C(=O)[O-])cccc1)C(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Carbasalate calcium",5749-67-7,5749677,"CARBASPIRIN CALCIUM",UNII-N667F17JP1,UNIIN667F17JP1,"Carbaspirin calcium (USAN)","Benzoic acid, 2-(acetyloxy)-, calcium salt, compd. with urea (1:1)","Benzoic
 acid, 2(acetyloxy), calcium salt, compd. with urea (1:1)",N667F17JP1,Alcacyl,"Carbasalate calcium (INN)",Calpirinsan,Rheomin,T3608,Carbasalate Calcium}

> <pdid>

> <targets>
{"Platelet aggregation"}

> <classes>
{Others}

> <pubchem_cids>
{21975}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 Br  0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  1  0
 19 20  1  0
 20  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18812

> <plate>
PLATE 008

> <well>
B16

> <supplier_cmpd_name>
BCI-121

> <ctcr_id>
12473

> <supplier_cmpd_id>
T5322

> <smiles>
NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CI12,BCI-121,BCI121,432529-82-3,432529823,1-(2-(4-bromoanilino)-2-oxoethyl)piperidine-4-carboxamide,1(2(4bromoanilino)2oxoethyl)piperidine4carboxamide,4-(Aminocarbonyl)-N-(4-bromophenyl)-1-piperidine
acetamide,4(Aminocarbonyl)N(4bromophenyl)1piperidineacetamide,"Cambridge id 6835066",SCHEMBL18738836,"BCI 121; BCI12",ZINC299689,BCP30688,CS-B1554,CSB1554,EX-A3035,EXA3035,s6833,STK095895,A,T5322}

> <pdid>
PD063775

> <targets>
{SMYD3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{795875}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    2.2134   -4.7091    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18813

> <plate>
PLATE 008

> <well>
B17

> <supplier_cmpd_name>
Hydrocortisone Valerate

> <ctcr_id>
6825

> <supplier_cmpd_id>
T0276

> <smiles>
CCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)CO

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,Reader,Protease,"Nuclear receptor",Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hor
mone receptor subfamily 3 group C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX1","FOXO-mediated transcription","RUNX1 regulates genes involved in megakaryocyte diff
erentiation and platelet function","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{HMS2093J15,Pharmakon1600-01505438,Pharmakon160001505438,NSC759133,CCG-213442,CCG213442,NSC-759133,SBI-0206848.P001,SBI0206848.P001,AB01563315_01,AB0156331501,AB01563315-01,"AB01563315 01",SR-05000002
014,SR05000002014,SR-05000002014-1,SR050000020141,BRD-A25143711-001-01-4,BRDA25143711001014,T0276,1505438,"Hydrocortisone Valerate","HYDROCORTISONE VALERATE"}

> <pdid>
PD000409

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45006145}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    8.8933   -0.7573    0.0000 Cl  0  0
    6.3933   -0.7573    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18814

> <plate>
PLATE 008

> <well>
B18

> <supplier_cmpd_name>
MS049 2HCl (1502816-23-0(free base))

> <ctcr_id>
12474

> <supplier_cmpd_id>
T4393

> <smiles>
Cl.Cl.CNCCN1CCC(CC1)OCc2ccccc2

> <pd_targets>
{CARM1,SIGMAR1,PRMT8,PRMT6,HRH3}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Writer,"Family A G protein-coupled receptor","Protein methyltransferase","Small molecule receptor (family A GPCR)","Protein arginine methyltransferase","Mon
oamine receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"L-Arginine turnover","Sigma receptors","G protein-coupled receptors","2.1.1.- Protein arginine N-methyltransferases","Histamine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Generic Transcription Pathway","SARS-CoV Infections","GPCR 
ligand binding","Transcriptional Regulation by TP53","Potential therapeutics for SARS","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","TP53 Regulates Transcription of Cel
l Cycle Genes","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Amine ligand-binding receptors","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle
 Arrest","Histamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2095432-59-8,2095432598,"MS049 hydrochloride","MS049 (hydrochloride)","1502816-23-0(free base)","1502816230(free base)",s8147,CCG-267719,CCG267719,HY-100360A,HY100360A,CS-0086504,CS0086504,"N-methyl-
4-(phenylmethoxy)-1-piperidineethanamine,dihydrochloride","Nmethyl4(phenylmethoxy)1piperidineethanamine,dihydrochloride",T4393,"MS049 2HCl (1502816-23-0(free base))"}

> <pdid>
PD000035

> <targets>
{PRMT4,PRMT6}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{129626588}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  6
 19 17  1  6
 19  8  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  7  1  0
 23 24  1  6
 23 25  1  0
 25  5  1  0
 25 26  1  0
 26  2  1  0
 25 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18815

> <plate>
PLATE 008

> <well>
B19

> <supplier_cmpd_name>
Desonide

> <ctcr_id>
7389

> <supplier_cmpd_id>
T1168

> <smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{DESONIDE,Locapred,638-94-8,638948,DesOwen,Topifug,Prednacinolone,Desonate,Desonida,Desonidum,Tridesilon,Apolar,Steroderm,Sterax,D-2083,D2083,"desfluorotriamcinolone acetonide",UNII-J280872D1O,UNIIJ28
0872D1O,"16alpha-hydroxyprednisole-16,17-acetonide","16alphahydroxyprednisole16,17acetonide",Tridesonit,Desilux,16alph,S1701,Desonide}

> <pdid>
PD000311

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5311066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
   -3.1981   -2.5320    0.0000 C   0  0
   -4.6859   -2.7233    0.0000 C   0  0
   -5.5950   -1.5302    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.6658   -3.1088    0.0000 C   0  0
   -9.1542   -3.3018    0.0000 C   0  0
  -10.0662   -2.1100    0.0000 N   0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -12.1309   -3.6878    0.0000 O   0  0
  -12.4667   -1.1111    0.0000 N   0  0
  -13.9551   -1.3041    0.0000 C   0  0
  -14.8684   -0.1141    0.0000 C   0  0
  -16.3555   -0.3101    0.0000 C   0  0
  -16.9294   -1.6959    0.0000 C   0  0
  -16.0162   -2.8859    0.0000 C   0  0
  -14.5290   -2.6900    0.0000 C   0  0
  -18.4174   -1.8920    0.0000 C   0  0
  -19.3314   -0.7026    0.0000 C   0  0
  -18.9909   -3.2780    0.0000 C   0  0
  -19.9045   -2.0886    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  4 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 23  1  0
 28 29  1  6
 25 30  1  1
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 30  1  0
 39 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18816

> <plate>
PLATE 008

> <well>
B20

> <supplier_cmpd_name>
EPZ004777

> <ctcr_id>
7370

> <supplier_cmpd_id>
T3081

> <smiles>
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34

> <pd_targets>
{DOT1L,PRMT7}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","L-Arginine turnover","2.1.1.43 Histone methyltransferases (HMTs)","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Chromatin organization","Chromatin modifying enzymes","PKMTs methylate histone lysines","RMTs methylate histone arginines"}

> <broad_targets>
{DOT1L}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{EPZ004777,1338466-77-5,1338466775,"EPZ 004777",EPZ-004777,CHEMBL2169919,0QK,GTPL7377,SCHEMBL9274416,DTXSID30719178,CHEBI:124920,C28H41N7O4,EX-A1764,EXA1764,2397AH,ABP001131,BDBM50396023,"Daclatasvir 
(BMS790052 pound(c)",NSC775852,NSC780043,s7353,ZINC89469833,AKOS02218,T3081,S7353}

> <pdid>
PD010341

> <targets>
{"Histone Methyltransferase"}

> <classes>
{}

> <pubchem_cids>
{56962336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    3.8794   -9.7572    0.0000 O   0  0
    2.5880   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18817

> <plate>
PLATE 008

> <well>
B21

> <supplier_cmpd_name>
Bestatin hydrochloride

> <ctcr_id>
728

> <supplier_cmpd_id>
T3529

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O

> <pd_targets>
{ANPEP,LNPEP,LAP3,NPEPPS,LTA4H,MMP2,RNPEP,SLC15A2,LMNA,APEX1,PMP22,NPSR1,ERAP1,MAPT,GAA,LEF,BLM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein",Protease,"Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,
"Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Metallo protease MF clan","Metallo protease MAM clan","Metallo protease MH clan"
,"SLC15 family of peptide transporters","Short peptide receptor (family A GPCR)","Metallo protease M1 family","Metallo protease M17 family","Metallo protease M10A subfamily","Metallo protease M28 fami
ly","Neuropeptide receptor","Metallo protease M34 family","Metallo protease M28A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Peptidases and proteinases","SLC superfamily of solute carriers","G protein-coupled receptors","3.2.1.- Glycosidases","MA: Metallo (M) Peptidases","MF: Metallo (M) Pep
tidases","SLC15 family of peptide transporters","Neuropeptide S receptor","M1: Aminopeptidase N","M17: Leucyl aminopeptidase","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Immune System",Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","DNA Repair",Disease,"Neuronal System","Innate Immune System","Adaptive Immune System","Metabolism of li
pids","Nervous system development","SLC-mediated transmembrane transport",Mitotic,"Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Neutroph
il degranulation","Class I MHC mediated antigen processing & presentation","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Transport of inorganic cations/anions and amino 
acids/oligopeptides","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynap
tic signal transmission","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Antigen processing-Cross presentation","Antigen processing: Ubiquitination & Proteasome degrada
tion","Biosynthesis of DHA-derived SPMs","EPH-Ephrin signaling","Proton/oligopeptide cotransporters","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Leishmania parasite growth and survival","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Activation of NMDA receptors and postsynaptic events","Glycogen st
orage diseases","Uptake and function of anthrax toxins","Endosomal/Vacuolar pathway","Biosynthesis of aspirin-triggered D-series resolvins","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase",
"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","N
uclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","DNA Double-Stran
d Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LTA4H,RNPEP}

> <broad_moa>
{"leukotriene synthesis inhibitor"}

> <synonyms>
{BRD-K59574735-001-05-0,BRDK59574735001050,Q10909912,Bestatin,Ubenimex,58970-76-6,58970766,"(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid","(S)2((2S,3R)3amino2hydroxy4phe
nylbutanamido)4methylpentanoic acid","Ubenimex (Bestatin)",UNII-I0J33N5627,UNIII0J33N5627,"N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine","N((2S,3R)3Amino2hydroxy4phenylbutyryl)Lleucine",MFC
D00,T1257,T3529,SAM001246806,"Bestatin hydrochloride",CPD000059165}

> <pdid>
PD003128

> <targets>
{Aminopeptidase,Antibiotic,Bacterial}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72172,6992132}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -7.7989    2.9882    0.0000 N   0  0
   -9.1002    3.7359    0.0000 C   0  0
   -9.1027    5.2359    0.0000 O   0  0
  -10.3989    2.9837    0.0000 C   0  0
  -11.7005    3.7292    0.0000 C   0  0
  -12.9970    2.9747    0.0000 C   0  0
  -12.9918    1.4747    0.0000 C   0  0
  -11.6902    0.7292    0.0000 C   0  0
  -10.3938    1.4836    0.0000 C   0  0
  -11.6851   -0.7716    0.0000 C   0  0
  -10.3832   -1.5168    0.0000 C   0  0
  -11.6792   -2.2716    0.0000 C   0  0
  -12.9817   -1.5273    0.0000 C   0  0
  -14.2777   -2.2826    0.0000 N   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -2.6109    6.0039    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  3  0
 11 26  2  0
 26 27  1  0
 27 28  2  0
 28  9  1  0
 28 29  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33  6  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18818

> <plate>
PLATE 008

> <well>
B22

> <supplier_cmpd_name>
AZ304

> <ctcr_id>
12475

> <supplier_cmpd_id>
T5172

> <smiles>
COc1ccc2c(Nc3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)ccc3C)ncnc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ304,942507-42-8,942507428,SCHEMBL4746679,BCP31900,EX-A2996,EXA2996,AZ-304,MFCD31812677,s8755,ZB1523,"AZ-304; AZ 304","AZ304; AZ 304",BS-17942,BS17942,HY-117273,HY117273,AK00784396,CS-0064828,CS0064
828,T5172}

> <pdid>
PD102192

> <targets>
{"B-Raf (V600E)","B-Raf (WT)"}

> <classes>
{MAPK}

> <pubchem_cids>
{16202218}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 52  0  0  1  0            999 V2000
   13.0210   -1.8189    0.0000 C   0  0
   14.1417   -2.8160    0.0000 O   0  0
   13.3248   -0.3492    0.0000 C   0  0  2  0  0  0
   12.2055    0.6507    0.0000 C   0  0
   12.5108    2.1194    0.0000 C   0  0
   10.7809    0.1812    0.0000 C   0  0
   14.7492    0.1236    0.0000 N   0  0
   15.0530    1.5933    0.0000 C   0  0
   13.9323    2.5904    0.0000 O   0  0
   16.4774    2.0660    0.0000 C   0  0  2  0  0  0
   16.7812    3.5358    0.0000 C   0  0
   18.2048    4.0083    0.0000 C   0  0
   15.6605    4.5328    0.0000 C   0  0
   17.5967    1.0661    0.0000 N   0  0
   17.2914   -0.4025    0.0000 C   0  0
   11.5966   -2.2916    0.0000 N   0  0
   10.4759   -1.2946    0.0000 C   0  0
   11.2928   -3.7614    0.0000 C   0  0  2  0  0  0
    9.8684   -4.2341    0.0000 C   0  0  1  0  0  0
    9.5646   -5.7039    0.0000 C   0  0
    8.1402   -6.1766    0.0000 C   0  0
    7.0195   -5.1796    0.0000 O   0  0
    7.8369   -7.6438    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    6.6233   -9.7456    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8877   -8.2626    0.0000 O   0  0
    3.8873   -9.7626    0.0000 C   0  0
    8.7491   -3.2342    0.0000 O   0  0
    9.0544   -1.7656    0.0000 C   0  0
   12.4121   -4.7613    0.0000 C   0  0  2  0  0  0
   12.1067   -6.2307    0.0000 C   0  0
   13.2253   -7.2301    0.0000 C   0  0
   13.8367   -4.2918    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  6
 14 15  1  0
  1 16  1  0
 16 17  1  0
 18 16  1  1
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 34 41  1  6
 33 42  1  6
 29 43  1  6
 28 44  1  6
 44 45  1  0
 19 46  1  0
 46 47  1  0
 18 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18819

> <plate>
PLATE 008

> <well>
C3

> <supplier_cmpd_name>
Monomethyl auristatin E

> <ctcr_id>
11976

> <supplier_cmpd_id>
T6897

> <smiles>
C(=O)([C@H](C(C)C)NC(=O)[C@H](C(C)C)NC)N(C)[C@H]([C@@H](CC(=O)N1[C@@H](CCC1)[C@@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)OC)OC)[C@H](CC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Monomethyl auristatin E",474645-27-7,474645277,MMAE,"Monomethylauristatin E",UNII-V7I58RC5EJ,UNIIV7I58RC5EJ,V7I58RC5EJ,"Monomethyl auristatin E (MMAE)",MFCD22124498,"MMAE peptide",4Q5,"MMAE, monomet
hyl auristatin E",SCHEMBL5402144,CHEMBL2103835,AMY9235,A,T6897}

> <pdid>
PD018391

> <targets>
{microtubule}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{11542188}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 N   0  0
   -9.0976    3.7431    0.0000 O   0  0
   -6.4996    5.2432    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4994   -0.7539    0.0000 N   0  0
    7.7969   -1.5066    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    6.4933   -3.7539    0.0000 C   0  0
    5.1958   -3.0013    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 13 17  1  0
 12 18  1  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18820

> <plate>
PLATE 008

> <well>
C4

> <supplier_cmpd_name>
MS436

> <ctcr_id>
11436

> <supplier_cmpd_id>
T1854

> <smiles>
S(=O)(=O)(c1ccc(/N=N/c2cc(c(cc2N)O)C)cc1)Nc1ncccc1

> <pd_targets>
{BRD4,KAT2B,BRD7,BRD3,BAZ2B,SMARCA4,CREBBP,BPTF}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","GNAT family","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","2.3.1.48 Histone acetyltransferases (HATs)","Non-enzymatic
 BRD containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","SARS-CoV Infection
s","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Potential therapeutics for SARS","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional Regulation by TP53","Transc
riptional regulation by RUNX1","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not kno
wn","TP53 Regulates Transcription of Cell Death Genes","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS436,1395084-25-9,1395084259,MS-436,"MS 436",CHEMBL3086883,C18H17N5O3S,GTPL7509,SCHEMBL15496578,SCHEMBL18263639,SCHEMBL18263641,SCHEMBL18398866,AOB6111,EX-A691,EXA691,BCP09947,BDBM50443232,FD5026,s7
305,ZINC97758762,AKOS024458527,AKOS026750236,AKOS032947339,ZINC20182,T1854}

> <pdid>
PD012659

> <targets>
{"BRD4 (1)","BRD4 (2)"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{135566899}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  6
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18821

> <plate>
PLATE 008

> <well>
C5

> <supplier_cmpd_name>
Podophyllotoxin

> <ctcr_id>
3422

> <supplier_cmpd_id>
T1121

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{RESTW78,"RESTW 78",podophyllotoxin,Podofilox,518-28-5,518285,"518 28 5",Condylox,Condyline,(-)-Podophyllotoxin,()Podophyllotoxin,"( ) Podophyllotoxin",Wartec,"Podophyllinic acid lactone","Podophyllot
oxin 7",Warticon,Podophyllum,"Podofilox (USAN",NSC24818,SAM002548978,2300332,Prestw-782,"NSC 24818",CPD000059121,PODOFILOX,Podophyllotoxin,PODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R}

> <classes>
{"inhibits microtubule assembly",antineoplastic,"and human DNA topoisomerase II; antimitotic agent"}

> <pubchem_cids>
{10607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 53 56  0  0  1  0            999 V2000
    2.6044   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.4419    5.7517    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3119    8.2497    0.0000 O   0  0
   -1.3120    9.7497    0.0000 C   0  0
   -0.0107   10.4975    0.0000 O   0  0
    1.2880    9.7453    0.0000 C   0  0
    2.5894   10.4937    0.0000 C   0  0
    2.5918   11.4937    0.0000 O   0  0
    2.5003    8.9254    0.0000 O   0  0
    2.0345    7.4995    0.0000 C   0  0  1  0  0  0
    0.5346    7.5018    0.0000 C   0  0  2  0  0  0
    0.0732    8.9291    0.0000 C   0  0  2  0  0  0
   -0.8717    9.2563    0.0000 O   0  0
   -0.0545    6.6937    0.0000 O   0  0
    2.9158    6.2878    0.0000 C   0  0
    4.4076    6.4445    0.0000 O   0  0
   -2.6110   10.4997    0.0000 C   0  0  1  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  2  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  2  0  0  0
   -5.2090    7.4996    0.0000 O   0  0
   -5.1903    8.9680    0.0000 O   0  0
   -4.3820   11.1528    0.0000 C   0  0
   -5.8593   11.4131    0.0000 O   0  0
   -3.4178   12.3030    0.0000 C   0  0
   -3.9309   13.7134    0.0000 C   0  0
   -2.9667   14.8635    0.0000 C   0  0
   -3.4774   16.2739    0.0000 C   0  0
   -2.5114   17.4215    0.0000 C   0  0
   -3.0254   18.8315    0.0000 O   0  0
   -4.5026   19.0922    0.0000 C   0  0
   -1.0346   17.1586    0.0000 C   0  0
   -0.5238   15.7483    0.0000 C   0  0
   -1.4898   14.6008    0.0000 C   0  0
    0.9533   15.4823    0.0000 O   0  0
    1.2925   14.5416    0.0000 C   0  0
   -0.0686   18.3062    0.0000 O   0  0
   -2.6110   11.4997    0.0000 O   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 20 23  1  1
 19 24  1  6
 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 11  1  0
 28 29  1  1
 27 30  1  6
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 35  1  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 26 46  1  1
 10 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50  3  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18822

> <plate>
PLATE 008

> <well>
C6

> <supplier_cmpd_name>
3,6'-Disinapoyl sucrose

> <ctcr_id>
11877

> <supplier_cmpd_id>
T3697

> <smiles>
COc1cc(/C=C/C(=O)C([C@H]2OC(OC3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@]([C@@H]2O)(O)C(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)cc(c1O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,6'-D ISINAPOYL SUCROSE","3,6'D ISINAPOYL SUCROSE",T3697,"3,6'-Disinapoyl sucrose"}

> <pdid>
PD098982

> <targets>
{Bcl-2,CREB}

> <classes>
{Apoptosis,Chromatin/Epigenetic}

> <pubchem_cids>
{90469955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    8.8701    2.9112    0.0000 Na  0  3
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 C   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7905    6.0070    0.0000 N   0  0
   -7.7883    7.5078    0.0000 C   0  0
   -9.0865    8.2609    0.0000 C   0  0
   -9.0844    9.7609    0.0000 Cl  0  0
   -9.0931    5.2615    0.0000 C   0  0
  -10.3904    6.0160    0.0000 C   0  0
  -11.6923    5.2710    0.0000 Cl  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8887   -1.4031    0.0000 O   0  0
    4.9055   -2.5070    0.0000 P   0  0
    4.4576   -3.9386    0.0000 O   0  0
    5.9212   -3.6108    0.0000 O   0  0
    6.3693   -2.1795    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 12 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 25 10  1  0
  7 26  1  0
 26  3  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 29  3  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  2  0
M  CHG  1   1   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18823

> <plate>
PLATE 008

> <well>
C7

> <supplier_cmpd_name>
Estramustine phosphate sodium

> <ctcr_id>
1041

> <supplier_cmpd_id>
T4451

> <smiles>
[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O[P](O)(O)=O

> <pd_targets>
{PTPN6,PTPN11,PTPN1,ESR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Phosphatase,"Nuclear receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 3","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 3 group A"
,"Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Phosphatases,"Nuclear hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Signal Transduction","Cytokine Signaling in Immune system","Innate Immune System","RNA Polymerase II Transcription","Intracellular signaling by seco
nd messengers","Interferon Signaling","Toll-like Receptor Cascades","Generic Transcription Pathway","PIP3 activates AKT signaling","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional Regulation by MECP2","Negative regulation of the PI3K/AKT network","Regulation of IFNA signaling","MyD88-independent TLR4 cascade","MECP2 regulates neuronal receptors and channels"
,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ESR1,ESR2,MAP1A,MAP2}

> <broad_moa>
{"DNA synthesis inhibitor","microtubule inhibitor"}

> <synonyms>
{"Emcyt (Pharmacia)","Estramustine disodium phosphate",NSC702294,NSC-702294,702294,"NSC 702294","Estramustine phosphate sodium"}

> <pdid>
PD014231

> <targets>
{}

> <classes>
{"Alkylating agent"}

> <pubchem_cids>
{54611422}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.5017   -0.7634    0.0000 C   0  0
    5.2001   -1.5088    0.0000 O   0  0
    5.1939   -3.0097    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 16  1  0
 23 24  2  0
 24 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18824

> <plate>
PLATE 008

> <well>
C8

> <supplier_cmpd_name>
PFI-1

> <ctcr_id>
1547

> <supplier_cmpd_id>
T6222

> <smiles>
COc1ccccc1S(=O)(=O)Nc2ccc3NC(=O)N(C)Cc3c2

> <pd_targets>
{BRD4,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release"}

> <broad_targets>
{BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{"FI1 (PF6405761",PFI-1,PFI1,1403764-72-6,1403764726,"PFI-1 (PF-6405761)","PFI1 (PF6405761)",PF-6405761,PF6405761,PF-06405761,PF06405761,HY-16586,HY16586,QCR-192,QCR192,"PFI 1",CHEMBL2179387,C16H17N3O
4S,"2-methoxy-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzenesulfonamide","2methoxyN(3methyl2oxo1,4dihydroquinazolin6yl)benzenesulfonamide",GTPL7523,SCHEMBL14721611,CHEBI:95079,AOB2223,T6222,S121
6,"PFI-1
(PF-6405761)"}

> <pdid>
PD000013

> <targets>
{Others,"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{71271629}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18825

> <plate>
PLATE 008

> <well>
C9

> <supplier_cmpd_name>
Oxfendazole

> <ctcr_id>
11044

> <supplier_cmpd_id>
T0714

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,HSD17B10,CYP3A4,ADORA2A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Cytochrome P450","Family A G protein-coupled receptor","Lysine demethylase","Cytochrome P450 family 3","Small molecule recepto
r (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","1.14.11.- Histone demethylases","CYP3 family","Adenosi
ne receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania infection","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Biosy
nthesis of D-series resolvins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory c
ytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{53716-50-0,53716500,"Fenbendazole sulfoxide",Synanthic,OFDZ,Systamex,Repidose,Systemax,"fenbendazole S-oxide","fenbendazole Soxide",Oxfendazolum,Oxfendazol,"Synanthic (Veterinary)",RS-8858,RS8858,5-P
henylsulfinyl-2-carbomethoxyaminobenzimidazole,5Phenylsulfinyl2carbomethoxyaminobenzimidazole,"RS 8858","methyl (5-(p","methyl (5(p",T0714,Oxfendazole}

> <pdid>
PD000960

> <targets>
{"Glucose uptake inhibitor","Tubulin chain"}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{40854}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5826   -7.5048    0.0000 C   0  0
    1.2823   -8.2526    0.0000 O   0  0
    3.8809   -8.2579    0.0000 N   0  0
    3.8810   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0
    6.4790   -9.7579    0.0000 C   0  0
    6.4790   -8.2579    0.0000 C   0  0
    5.1800   -7.5079    0.0000 C   0  0
    7.7787  -10.5083    0.0000 N   0  0
    7.9190  -11.9889    0.0000 C   0  0
    9.3867  -12.2985    0.0000 C   0  0
   10.1346  -10.9982    0.0000 C   0  0
    9.1291   -9.8851    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
   -1.3117   -5.2360    0.0000 C   0  0
   -2.6159   -5.9769    0.0000 C   0  0
   -3.9097   -5.2180    0.0000 C   0  0
   -3.8994   -3.7180    0.0000 C   0  0
   -2.5952   -2.9770    0.0000 C   0  0
   -1.3014   -3.7360    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  2  0
 39 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18826

> <plate>
PLATE 008

> <well>
C10

> <supplier_cmpd_name>
UNC1215

> <ctcr_id>
1417

> <supplier_cmpd_id>
T2379

> <smiles>
O=C(N1CCC(CC1)N2CCCC2)c3ccc(C(=O)N4CCC(CC4)N5CCCC5)c(Nc6ccccc6)c3

> <pd_targets>
{L3MBTL3,L3MBTL1,TP53BP1,MBTD1,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","MBT domain","Tudor domain",
"Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Chromatin-interacting transcriptional repressors","G protein-coupled receptors","Methyllysine reader proteins","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Signal Transduction","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Generic Transcription Pathway","Homology D
irected Repair","GPCR ligand binding","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Regulat
ion of TP53 Activity","Processing of DNA double-strand break ends","Amine ligand-binding receptors","Regulation of TP53 Activity through Methylation","Muscarinic acetylcholine receptors"}

> <broad_targets>
{L3MBTL3}

> <broad_moa>
{"L3MBTL antagonist"}

> <synonyms>
{1415800-43-9,1415800439,UNC-1215,"UNC 1215",CHEMBL2426364,"2-Phenylamino-1,4-bis(4-(pyrrolidinyl)piperidinyl)benzamide","2Phenylamino1,4bis(4(pyrrolidinyl)piperidinyl)benzamide","2-Phenylamino-1,4-bi
s(4-(pyrrolidinyl)-piperidinyl)benzamide)","2Phenylamino1,4bis(4(pyrrolidinyl)piperidinyl)benzamide)",MLS006011024,GTPL8232,SCHEMBL19730381,CHEBI:95086,AOB4333,EX-A193,EXA193,T2379,S7088,UNC1215}

> <pdid>
PD000005

> <targets>
{"Epigenetic Reader Domain"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{57339144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 N   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -0.2974    5.7184    0.0000 O   0  0
   -2.5451    7.0223    0.0000 O   0  0
   -1.7933    8.3203    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18827

> <plate>
PLATE 008

> <well>
C11

> <supplier_cmpd_name>
Albendazole

> <ctcr_id>
11009

> <supplier_cmpd_id>
T1152

> <smiles>
CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2

> <pd_targets>
{IMPA1,HPGD,TP53,LMNA,MAPK1,SMN1,NPSR1,CYP1A2,KMT2A,MEN1,AMPC,TUBA1A,TUBB4B,HTR1E,HIF1A,HTR1A,NS1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Epigenetic regulator","Membrane receptor","Structural protein",Hydrolase,Kinase,Reader,"Family A G protein-coupled receptor","Cytochrome P450","
Protein Kinase","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Small molecule receptor (family A GPCR)","CMGC protein kinase group"
,"Tudor domain","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine-derivative receptor (family A GPCR)","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochro
me P450 1A1","Melatonin receptor","CMGC protein kinase ERK1","Unclassified protein","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Inositol phosphate turnover","Eicosanoid turnover","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Catalytic receptors",Tubulins,"In
ositol monophosphatase","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CYP1 family","Receptor guanylyl cyclase (RGC) family","Mitogen-activated pr
otein kinases (MAP kinases)","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","ERK subfamily","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Metabolism of RNA",Disease,"Inositol phosphate metabolism","Metabolism of lipids","Cell Cycle Checkpoints",Mitotic,"Innate Immune System","Metabolism of non-c
oding RNA","Infectious disease","Biological oxidations","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","M Phas
e","Toll-like Receptor Cascades","snRNP Assembly","Leishmania infection","Phase I - Functionalization of compounds","Mitotic G2-G2/M phases","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA 
damage checkpoint","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","G2/M Transition","Bi
osynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infec
tion",Xenobiotics,"Centrosome maturation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines c
an be N-hydroxylated or N-dealkylated by CYP1A2","Loss of proteins required for interphase microtubule organization from the centrosome","Autodegradation of the E3 ubiquitin ligase COP1","Initiation o
f Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated","Signal Transduction","Cell
ular responses to external stimuli","Signaling by GPCR","Cellular responses to stress","GPCR ligand binding","Cellular response to hypoxia","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent pro
line hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{TUBB,TUBB4B}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{54965-21-8,54965218,Albenza,Eskazole,Valbazen,Zentel,Proftril,Albendazolum,"SK&F 62979","SKF 62979","Methyl 5-(propylthio)-2-benzimidazolecarbamate","Methyl 5(propylthio)2benzimidazolecarbamate","met
hyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate","methyl N(6propylsulfanyl1Hbenzimidazol2yl)carbamate",SK&F-62979,SK&F62979,5-(Propylthio)-2-car,5(Propylthio)2car,T1152,Albendazole}

> <pdid>
PD000815

> <targets>
{microtubule}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{2082}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1954   -7.5048    0.0000 C   0  0
    6.4943   -8.2550    0.0000 C   0  0
    5.1947   -6.0039    0.0000 S   0  0
    6.4936   -5.2537    0.0000 O   0  0
    6.4939   -6.7535    0.0000 O   0  0
    3.8950   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2143    2.9948    0.0000 C   0  0
    6.5172    3.7382    0.0000 C   0  0
    7.8124    2.9816    0.0000 C   0  0
    7.8047    1.4816    0.0000 C   0  0
    6.5019    0.7382    0.0000 C   0  0
    9.1152    3.7250    0.0000 F   0  0
    3.9191    3.7514    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 22  2  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18828

> <plate>
PLATE 008

> <well>
C12

> <supplier_cmpd_name>
Mivebresib

> <ctcr_id>
12476

> <supplier_cmpd_id>
T3712

> <smiles>
C(C)S(=O)(=O)Nc1cc(c(cc1)Oc1c(cc(cc1)F)F)c1c2c(c(=O)n(c1)C)[nH]cc2

> <pd_targets>
{BRD4,BRDT,BRD2,TSPO,BRD3,ADORA2B,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Writer,Bromodomain,"Small molecule receptor (family A GPCR)","Histone acetyltransferase","Nucleotide-like recep
tor (family A GPCR)","p300/CBP family","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Bromodomain-containing proteins","Mitochondrial-associated proteins","G protein-coupled receptors","Enzymatic bromodomain-cont
aining proteins","Non-enzymatic BRD containing proteins","Adenosine receptors","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","SARS-CoV Infections","Generic Transcription Pathway","Metabolism of
 steroids","Leishmania infection","Potential therapeutics for SARS","Transcriptional regulation by RUNX3","Metabolism of steroid hormones","Leishmania parasite growth and survival","Transcriptional Re
gulation by TP53","RUNX3 regulates p14-ARF","Pregnenolone biosynthesis","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflam
matory cytokines production","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{Mivebresib,1445993-26-9,1445993269,ABBV-075,ABBV075,UNII-VR86R11J7J,UNIIVR86R11J7J,VR86R11J7J,8NG,"Mivebresib (INN)","Mivebresib (USAN)",Mivebresib(ABBV-075,Mivebresib(ABBV075,"Mivebresib (USAN/INN)"
,"Mivebresib (USAN:INN)","ABBV-075 (Mivebresib)","ABBV075 (Mivebresib)","Mivebresib (ABBV-075)","Mivebresib (ABBV075)",GTPL9117,CHEMBL39,T3712}

> <pdid>
PD053666

> <targets>
{BET,Apoptosis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{71600087}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    6.3982   -0.7520    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 N   0  3
   -7.7912   -3.0031    0.0000 C   0  0
   -9.0937   -0.7554    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18  5  1  0
 13 19  2  3
 19 20  1  0
 19 21  1  0
M  CHG  2   1  -1  19   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18829

> <plate>
PLATE 008

> <well>
C13

> <supplier_cmpd_name>
Methylene Blue

> <ctcr_id>
11280

> <supplier_cmpd_id>
T6888

> <smiles>
[Cl-].CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACHE}

> <broad_moa>
{"guanylyl cyclase inhibitor","nitric oxide production inhibitor"}

> <synonyms>
{"methylene blue",61-73-4,61734,"Basic blue 9","Methylthioninium chloride","Swiss Blue","Solvent blue 8",Chromosmon,"3,7-Bis(dimethylamino)phenothiazin-5-ium chloride","3,7Bis(dimethylamino)phenothiaz
in5ium chloride","Methylene Blue N","Methylene Blue anhydrous","Bleu de methylene",Methylene,T6888,"Methylene Blue"}

> <pdid>

> <targets>
{"Tau aggregation","guanylate cyclase"}

> <classes>
{"Cytoskeletal Signaling",Others}

> <pubchem_cids>
{6099}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.7740    3.3412    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    2.6401   -3.4480    0.0000 C   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -5.6334    0.0548    0.0000 O   0  0
   -3.7257    1.8181    0.0000 N   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
    5.2315    1.1941    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
 14 10  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
  3 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18830

> <plate>
PLATE 008

> <well>
C14

> <supplier_cmpd_name>
CPI-203

> <ctcr_id>
12477

> <supplier_cmpd_id>
T6026

> <smiles>
Cc1c(sc2c1C(=NC(c1nnc(n21)C)CC(=O)N)c1ccc(cc1)Cl)C

> <pd_targets>
{BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{PI20,202591-23-9,202591239,SCHEMBL17051088,HMS3653M10,HMS3743A19,BCP10446,AKOS026750488,AK198944,DA-34961,DA34961,FT-0700467,FT0700467,FT-0701728,FT0701728,J-690258,J690258,C1=2C(C)=C(C)SC=2N2C(C)=NN
=C2C(CC(N)=O)N=C1C1=CC=C(Cl)C=C1,T6026,T2442,CPI-203}

> <pdid>
PD010357

> <targets>
{BRD4}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{19704953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2445    5.9219    0.0000 F   0  0
   -4.6415    5.3761    0.0000 F   0  0
   -4.8674    3.8934    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1866   -0.3858    0.0000 C   0  0
   -4.1219   -1.5585    0.0000 C   0  0
   -5.5842   -1.2247    0.0000 O   0  0
   -3.7881   -3.0209    0.0000 C   0  0
   -2.4366   -3.6717    0.0000 C   0  0
   -1.0852   -3.0209    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3661   -4.1302    0.0000 O   0  0
    0.9167   -5.5255    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    4.8170   -4.7955    0.0000 C   0  0
   -4.9611   -3.9603    0.0000 S   0  0
   -4.7354   -5.4432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18831

> <plate>
PLATE 008

> <well>
C15

> <supplier_cmpd_name>
Colchicine

> <ctcr_id>
8186

> <supplier_cmpd_id>
T0320

> <smiles>
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-56PC0J2FKW,UNII56PC0J2FKW,"UNII 56PC0J2FKW",76129-16-3,76129163,"76129 16 3",IDN-5005,IDN5005,"IDN 5005",NSC320301,56PC0J2FKW,"COLCHICINE DERIV",MLS002703053,"Colchicine, 10-demethoxy-10-(methyl
thio)-17,17,17-trifluoro-","Colchicine, 10demethoxy10(methylthio)17,17,17trifluoro",Colchicine,10deme}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{330851}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.7740    3.3412    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -2.4793    3.4197    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -3.7193    4.2650    0.0000 C   0  0
   -5.1141    3.7490    0.0000 C   0  0
   -6.0298    4.9370    0.0000 N   0  0
   -5.1829    6.1750    0.0000 N   0  0
   -3.7437    5.7521    0.0000 C   0  0
   -7.5292    4.8945    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   -0.9435   -4.0368    0.0000 N   0  0
   -3.1484   -0.7186    0.0000 C   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 C   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    0.0000 C   0  0
   -7.5844   -1.4921    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
  8 19  1  0
 19 20  2  3
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 19 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18832

> <plate>
PLATE 008

> <well>
C16

> <supplier_cmpd_name>
BET bromodomain inhibitor

> <ctcr_id>
11945

> <supplier_cmpd_id>
T2072

> <smiles>
CC1=NOC2=C1C3=C(C=C(C=C3)C4=CN(N=C4)C)C(=NC2CC(=O)N)C5=CC=C(C=C5)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL16749350,BCP30005,"MDK 3597;MDK-3597;BET bromodomain inhibitor","MDK 3597;MDK3597;BET bromodomain inhibitor",T2072,"BET bromodomain inhibitor"}

> <pdid>
PD063667

> <targets>
{BET bromodomain,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{118102748}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 47  0  0  0  0            999 V2000
   -0.6262    6.0033    0.0000 C   0  0
   -1.9298    5.2612    0.0000 O   0  0
   -1.9400    3.7600    0.0000 C   0  0
   -0.6200    3.0100    0.0000 C   0  0
    0.6900    3.7600    0.0000 C   0  0
    1.9800    3.0100    0.0000 C   0  0
    3.3400    3.7500    0.0000 C   0  0
    3.3612    5.2498    0.0000 C   0  0
    4.6300    3.0000    0.0000 C   0  0
    4.9500    1.3900    0.0000 C   0  0
    6.4400    0.9200    0.0000 C   0  0
    6.7800   -0.6400    0.0000 C   0  0
    8.2093   -1.0939    0.0000 O   0  0
    9.3178   -0.0834    0.0000 C   0  0
    5.5700   -1.7200    0.0000 C   0  0
    5.8568   -3.1923    0.0000 Cl  0  0
    4.0900   -1.1900    0.0000 C   0  0
    3.7900    0.4000    0.0000 C   0  0
    3.3700   -2.4900    0.0000 N   0  0
    4.2438   -3.7092    0.0000 C   0  0
    1.8200   -2.7700    0.0000 C   0  0
    1.5322   -3.7277    0.0000 O   0  0
    0.7000   -1.7000    0.0000 C   0  0
   -0.7300   -2.1700    0.0000 C   0  0
   -1.0505   -3.6356    0.0000 O   0  0
    0.0584   -4.6469    0.0000 C   0  0
    1.0113   -4.3437    0.0000 O   0  0
   -0.2620   -6.1131    0.0000 C   0  0
    0.8463   -7.1239    0.0000 C   0  0
   -1.6914   -6.5680    0.0000 C   0  0
   -1.8400   -1.1100    0.0000 C   0  0
   -0.7916   -0.0372    0.0000 C   0  0
   -2.9500    0.0000    0.0000 O   0  0
   -3.2900   -1.5700    0.0000 C   0  0
   -4.5900   -0.8000    0.0000 C   0  0
   -5.8932   -1.5427    0.0000 C   0  0
   -4.5900    0.7600    0.0000 C   0  0
   -3.2700    1.4700    0.0000 C   0  0
   -3.2500    3.0500    0.0000 C   0  0
   -3.2350    4.5499    0.0000 O   0  0
   -4.5700    3.8000    0.0000 N   0  0
   -5.9000    3.0700    0.0000 C   0  0
   -7.1909    3.8340    0.0000 O   0  0
   -5.9000    1.5100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 10  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 24 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 31  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18833

> <plate>
PLATE 008

> <well>
C17

> <supplier_cmpd_name>
Ansamitocin P-3

> <ctcr_id>
8087

> <supplier_cmpd_id>
T1910

> <smiles>
COC1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{SCHEMBL8739398,T1910,NSC292222,"Ansamitocin P-3"}

> <pdid>
PD062531

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5477086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    8.5623   -9.6094    0.0000 C   0  0
    7.0623   -9.6116    0.0000 O   0  0
    6.3091   -8.3134    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 O   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
    0.7463    5.2884    0.0000 O   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -2.6380    3.3844    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
    4.8091   -8.3134    0.0000 C   0  0
    4.0592   -9.6125    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 13 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18834

> <plate>
PLATE 008

> <well>
C18

> <supplier_cmpd_name>
SGC-CBP30

> <ctcr_id>
7366

> <supplier_cmpd_id>
T6668

> <smiles>
COc1ccc(CCc2nc3cc(ccc3n2CC(C)N4CCOCC4)c5c(C)onc5C)cc1Cl

> <pd_targets>
{EP300,CREBBP,BRD4,TP53}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Writer,Reader,"Histone acetyltransferase",Bromodomain,"p300/CBP family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Bromodomain-containing proteins","Chromatin modifying enzymes","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cell Cycle","RNA Polymerase II Transcription","Infectious disease","Cell Cycle Checkpoints","Generic Transcription Pathway","SARS-CoV Infections","G1/S DNA 
Damage Checkpoints","Transcriptional Regulation by TP53","Potential therapeutics for SARS","p53-Dependent G1/S DNA damage checkpoint","Regulation of TP53 Activity","TP53 Regulates Transcription of Cel
l Death Genes","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Stabilization of p53",
"PI5P Regulates TP53 Acetylation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{CREBBP,EP300}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{SGC-CBP30,SGCCBP30,1613695-14-9,1613695149,2LO,C28H33ClN4O3,GTPL7529,CHEMBL3622373,SCHEMBL17512896,AOB4800,BDBM188519,EX-A2159,EXA2159,2715AH,MFCD26792586,s7256,ZINC96170456,AKOS024458401,CCG-269770,
CCG269770,NCGC00351475-07,NCGC0035147507,"SGC-CBP30, >=98 (HPLC)","SGCCBP30, >=98 (HPLC)",AS-56079,AS56079,BP-25374,BP25374,HY-15826,HY15826,SW219645-1,SW2196451,S7256}

> <pdid>
PD000027

> <targets>
{"Epigenetic Reader Domain"}

> <classes>
{}

> <pubchem_cids>
{72201027}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 Cl  0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 Cl  0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18835

> <plate>
PLATE 008

> <well>
C19

> <supplier_cmpd_name>
Triclabendazole

> <ctcr_id>
11077

> <supplier_cmpd_id>
T0838

> <smiles>
CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Triclabendazole,68786-66-3,68786663,Fasinex,"6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzo(d)imidazole","6Chloro5(2,3dichlorophenoxy)2(methylthio)1Hbenzo(d)imidazole","6-chloro-5-(2,3-dich
lorophenoxy)-2-methylsulfanyl-1H-benzimidazole","6chloro5(2,3dichlorophenoxy)2methylsulfanyl1Hbenzimidazole",UNII-4784C8E03O,UNII4784C8E03O,NVP-EGA230,NVPEGA230,CPD000466357,EGA230B,MLS001424101,CHE,T
0838}

> <pdid>

> <targets>
{Tubulin}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{50248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8818    2.5601    0.0000 O   0  0
   -4.3452    0.0183    0.0000 C   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.1182    5.4692    0.0000 C   0  0
    1.0352    6.6562    0.0000 C   0  0
    2.5218    6.4556    0.0000 C   0  0
    3.0913    5.0679    0.0000 C   0  0
    2.1743    3.8809    0.0000 C   0  0
    2.7425    2.4917    0.0000 S   0  0
    4.2286    2.2884    0.0000 O   0  0
    1.8237    1.3061    0.0000 O   0  0
    3.3097    1.1031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18836

> <plate>
PLATE 008

> <well>
C20

> <supplier_cmpd_name>
GSK2801

> <ctcr_id>
12478

> <supplier_cmpd_id>
T2436

> <smiles>
CCCOc1cc2c(cc(n2cc1)C(=O)C)c1ccccc1S(=O)(=O)C

> <pd_targets>
{TRIM24,BAZ2B,BRD9,TAF1L,TRIM33,BAZ2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","TIF1 family","Brom
odomain kinase (BRDK) family","TAF1 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","RNA Polymerase II Transcription","Epigenetic regulat
ion of gene expression","Signaling by FGFR in disease","HIV Infection","Generic Transcription Pathway","Negative epigenetic regulation of rRNA expression","Signaling by FGFR1 in disease","HIV Life Cyc
le","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","NoRC negatively regulates rRNA expression","FGFR1 mutant receptor activation","Late Phase of HIV Life Cycle","Downregulation of SMAD2/
3:SMAD4 transcriptional activity","Signaling by cytosolic FGFR1 fusion mutants","Transcription of the HIV genome","HIV Transcription Initiation"}

> <broad_targets>
{BAZ2A,BAZ2B}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{GSK2801,1619994-68-1,1619994681,GSK-2801,CHEMBL3739699,"GSK 2801",1-(1-(2-(methylsulfonyl)phenyl)-7-propoxyindolizin-3-yl)ethanone,1(1(2(methylsulfonyl)phenyl)7propoxyindolizin3yl)ethanone,"Ethanone,
 1-(1-(2-(methylsulfonyl)phenyl)-7-propoxy-3-indolizinyl)-","Ethanone, 1(1(2(methylsulfonyl)phenyl)7propoxy3indolizinyl)",1-(1-(2-(Methylsulfonyl)phenyl)-7-Propoxyindolizin-3-Yl)e,1(1(2(Methylsulfonyl
)phenyl)7Propoxyindolizin3Yl)e,T2436}

> <pdid>
PD000036

> <targets>
{BAZ2A,BAZ2B}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{73010930}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.9822   -3.2990    0.0000 C   0  0
    5.5579   -2.8285    0.0000 C   0  0
    4.4386   -3.8271    0.0000 C   0  0
    5.8628   -4.2972    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  1  0
 23 24  1  0
 24 11  1  0
 24 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18837

> <plate>
PLATE 008

> <well>
C21

> <supplier_cmpd_name>
Plinabulin

> <ctcr_id>
1396

> <supplier_cmpd_id>
T2511

> <smiles>
CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(=Cc3ccccc3)NC2=O

> <pd_targets>
{CYP1A2,CYP2C19,TUBB2B,CYP2D6,MAPK10,CCNB1,CDK1,CYP2C9,TUBA1A,LYN,RAF1,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Cytochrome P450",Kinase,"Cytochrome P450 family 1","Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 fa
mily 2D","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2D6","CMGC protein kinase MAPK family","CMGC pro
tein kinase CDK family","Cytochrome P450 2C9","Tyrosine protein kinase Src family","TKL protein kinase RAF family","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinase
s","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","Biological oxidations","Innate Immune System","Infectious disease","MAPK family signaling cascades","Phase I - Functionalization of compounds
","Toll-like Receptor Cascades","Leishmania infection","MAPK1/MAPK3 signaling","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and surv
ival","RAF/MAP kinase cascade",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Negative regulation of MAPK pathway","Arom
atic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","MAP kinase activation","FCGR3A-mediated IL10 synthesis","Negative feedback regulation of MAPK pathway","MAPK targets/ 
Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL2140972,AKOS026750518,ZINC253531084,NCGC00263169-01,NCGC0026316901,DB-058117,DB058117,FT-0700353,FT0700353,Q27166584,T2511,S1176,Plinabulin,"Plinabulin (NPI-2358)"}

> <pdid>
PD021646

> <targets>
{VDA}

> <classes>
{}

> <pubchem_cids>
{57519512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6051    5.9945    0.0000 N   0  0
   -3.9026    5.2401    0.0000 S   0  0
   -5.2044    5.9854    0.0000 O   0  0
   -3.8976    3.7401    0.0000 O   0  0
   -5.1990    4.4856    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  2  0
 28 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18838

> <plate>
PLATE 008

> <well>
C22

> <supplier_cmpd_name>
Bromosporine

> <ctcr_id>
6178

> <supplier_cmpd_id>
T6255

> <smiles>
CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(NS(=O)(=O)C)c3

> <pd_targets>
{BRD9,CECR2,BRD4,BRD7,ATAD2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","3.6.1.3 ATPases","
Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Regulation of TP53 Activity","TFAP2 (AP-2) family regulates transcription of growth factors and
 their receptors","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{Bromosporine,1619994-69-2,1619994692,CHEMBL3133807,Bioomosporine,Bromorsporine,GTPL8234,SCHEMBL17359131,C17H20N6O4S,AOB6807,"Bromosporine, >=98 (HPLC)",HMS3653C21,2286AH,BDBM50504160,MFCD26142669,NSC
768126,s7233,ZINC95616589,AKOS024458332,CCG-268692,CCG268692,CS-,CS,T6255,S7233}

> <pdid>
PD000022

> <targets>
{Epigenetic Reader Domain}

> <classes>
{Epigenetics}

> <pubchem_cids>
{72943187}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.3667   -4.3062    0.0000 O   0  0
    0.3660   -4.4677    0.0000 C   0  0
    1.2564   -4.9229    0.0000 O   0  0
   -1.0967   -4.8038    0.0000 C   0  0
   -1.5376   -6.2375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18839

> <plate>
PLATE 008

> <well>
D3

> <supplier_cmpd_name>
Triamcinolone acetonide

> <ctcr_id>
25

> <supplier_cmpd_id>
T0820

> <smiles>
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

> <pd_targets>
{RORC,HIF1A,PGR,NR3C1,LMNA,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 
group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle","RNA Polymerase II Transcription","Cellular responses to stress",Mitotic,"Generic Transcription Pathway","Cellu
lar response to hypoxia","M Phase","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Mitotic Metaphase and
 Anaphase","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist",immunosuppressant}

> <synonyms>
{Kenalog,Extracort,Acetospan,Kenalone,Nasacort,Vetalog,Kenacort-A,KenacortA,"Kenacort A","Triamonide 40","Triamsinolone acetonide","Triamcinolone Acetonide-D6","Triamcinolone AcetonideD6","Triamcinolo
ne Acetonide D6",TAC-3,TAC3,"TAC 3",MLS002638825,Ftorocort,Volonimat,"Ledercort cream","Panolog ointment","Mytrex (Salt/Mix",T0820,S1628,"Triamcinolone acetonide","Triamcinolone Acetonide"}

> <pdid>
PD002109

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{633097}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4998   -0.7591    0.0000 C   0  0
   -7.7962   -1.5136    0.0000 C   0  0
   -7.7910   -3.0136    0.0000 C   0  0
   -6.4894   -3.7591    0.0000 C   0  0
   -5.1929   -3.0046    0.0000 C   0  0
   -9.0874   -3.7681    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    5.2060   -2.9917    0.0000 C   0  0
    6.5088   -3.7352    0.0000 N   0  0
    6.5164   -5.2352    0.0000 C   0  0
    5.2211   -5.9917    0.0000 N   0  0
    3.9183   -5.2483    0.0000 C   0  0
    2.4949   -5.7190    0.0000 N   0  0
    1.6071   -4.5100    0.0000 C   0  0
    2.4827   -3.2920    0.0000 N   0  0
    3.9107   -3.7483    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
  2 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 27  1  0
 35 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18840

> <plate>
PLATE 008

> <well>
D4

> <supplier_cmpd_name>
B-Raf inhibitor 1

> <ctcr_id>
12479

> <supplier_cmpd_id>
T2074

> <smiles>
c1(c(ccc2c1ccnc2Nc1ccc(cc1)Cl)C)Nc1c(cccn1)c1ncnc2[nH]cnc12

> <pd_targets>
{BRAF,KDR,RAF1,TEK,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Tie family","Tyrosi
ne protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type IV R
TKs: VEGF (vascular endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Infectious disease","Signaling by NTRKs","Signaling by VEGF","MAPK1/MAPK3 signaling","HIV Infe
ction","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signalling to ERKs","VEGFR2 mediated cell proliferation","Negative regulation of 
MAPK pathway","The role of Nef in HIV-1 replication and disease pathogenesis","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell sur
face receptors by recruiting them to clathrin adapters","ARMS-mediated activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAF INHIBITOR","B-Raf inhibitor 1","BRaf inhibitor 1",1093100-40-3,1093100403,CHEMBL1197798,MDK0403,3idp,B-raf,Braf,"B-Raf inhibitor1","BRaf inhibitor1",L1E,SCHEMBL15215289,SCHEMBL18155155,BDBM35327
,EX-A485,EXA485,"pyridylpurine aminoisoquinoline, 1",ABM-0403,ABM0403,BCP09276,BDBM50165861,MFCD22571725,ZINC39300628,AKO,T2074}

> <pdid>
PD012649

> <targets>
{B-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{44223999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    5.1924   -6.0070    0.0000 N   0  0
    5.1925   -1.5063    0.0000 C   0  0
    3.8947   -0.7541    0.0000 C   0  0
    3.8971    0.7459    0.0000 C   0  0
    5.1974    1.4938    0.0000 C   0  0
    6.4952    0.7417    0.0000 C   0  0
    6.4928   -0.7583    0.0000 C   0  0
    5.1998    2.9938    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18841

> <plate>
PLATE 008

> <well>
D5

> <supplier_cmpd_name>
GSK180736A

> <ctcr_id>
11646

> <supplier_cmpd_id>
T3513

> <smiles>
CC1=C(C(NC(=O)N1)c1ccc(cc1)F)C(=O)Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{GRK2,ROCK1,RPS6KA1,RPS6KB1,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase GRK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","AGC protein kinase BARK subfamily","AGC pro
tein kinase ROCK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase GRK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","G protein-coupled receptor kinases (GRKs)","DMPK family","RSK family","Beta-adrenergic receptor kinases (&beta;ARKs)","Rho kin
ase","RSK subfamily","p70 subfamily","GRK4 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System","Intracellular signaling by second messengers","Nervous system development","Innate Immune System","MTOR signalling","Signaling by GPCR",
"DAG and IP3 signaling","Axon guidance","Toll-like Receptor Cascades","mTORC1-mediated signalling","GPCR downstream signalling","CaM pathway","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cas
cade","G alpha (q) signalling events","Calmodulin induced events","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Sema4D induced cell migration and growth-cone collapse"
,"MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK180736A,817194-38-0,817194380,GSK-180736A,CHEMBL384073,SCHEMBL2569804,HMS3303C07,HMS3305J10,BCP25022,EX-A2531,EXA2531,BDBM50173320,NSC756146,s8489,CCG-268228,CCG268228,CS-6388,CS6388,NSC-756146,NC
GC00241970-01,NCGC0024197001,BS-17604,BS17604,HY-18990,HY18990,AK00783572,AB01092186-01,AB0109218601,T3513}

> <pdid>
PD004056

> <targets>
{ROCK,GRK1,GRK2,GRK5,PKA}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein","Stem Cells"}

> <pubchem_cids>
{11233873}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2391    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 S   0  0
    8.6996    2.4295    0.0000 C   0  0
   10.1906    2.5941    0.0000 O   0  0
    7.8115    3.6393    0.0000 N   0  0
    8.4143    5.0137    0.0000 C   0  0
    7.5284    6.2242    0.0000 C   0  0
    8.1337    7.5967    0.0000 C   0  0
    9.6249    7.7587    0.0000 C   0  0
   10.2302    9.1312    0.0000 Cl  0  0
   10.5109    6.5483    0.0000 C   0  0
    9.9056    5.1759    0.0000 N   0  0
    7.2473    8.8078    0.0000 C   0  0
    5.7559    8.6467    0.0000 F   0  0
    7.8530   10.1800    0.0000 F   0  0
    6.3619   10.0186    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18842

> <plate>
PLATE 008

> <well>
D6

> <supplier_cmpd_name>
MLN2480

> <ctcr_id>
2185

> <supplier_cmpd_id>
T6895

> <smiles>
CC(NC(=O)c1ncnc(N)c1Cl)c2ncc(s2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F

> <pd_targets>
{BRAF,ARAF,RAF1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{SCHEMBL4204782,AK316256,AS-75178,AS75178,"AS 75178",S7121,MLN2480}

> <pdid>
PD003661

> <targets>
{Raf}

> <classes>
{}

> <pubchem_cids>
{57569468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    0.3871    7.3487    0.0000 C   0  0
    1.4376    6.2780    0.0000 C   0  0
    1.0363    4.8318    0.0000 O   0  0
    2.0874    3.7605    0.0000 C   0  0
    3.5398    4.1354    0.0000 O   0  0
    1.6861    2.3143    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.3949    1.7454    0.0000 C   0  0
    4.1685    1.5408    0.0000 C   0  0
    4.6146    2.9729    0.0000 O   0  0
    5.1865    0.4381    0.0000 O   0  0
    6.6508    0.7675    0.0000 C   0  0
    7.6683   -0.3347    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 14  1  0
 24 18  1  0
 24 25  1  0
 13 26  1  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18843

> <plate>
PLATE 008

> <well>
D7

> <supplier_cmpd_name>
Loteprednol etabonate

> <ctcr_id>
7840

> <supplier_cmpd_id>
T0181

> <smiles>
CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl

> <pd_targets>
{ABCC3,ABCB11,NR3C1}

> <pathway_gtopdb>
{Transporter,"Transcription factor","Primary active transporter","Nuclear receptor","ATP-binding cassette","Nuclear hormone receptor subfamily 3","ABCC subfamily","ABCB subfamily","Nuclear hormone rec
eptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCC subfamily","ABCB subfamily","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of steroids","Generic Transcription Pathway","Bile acid and bile salt metabolism","FO
XO-mediated transcription","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of b
ile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist","phospholipase inhibitor"}

> <synonyms>
{W219981,SW219981-1,SW2199811,"SW219981 1",BRD-K43659793-001-01-6,BRDK43659793001016,"BRD K43659793 001 01 6",S1669,"Loteprednol etabonate"}

> <pdid>
PD003115

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010030}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9254   -5.8780    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2998   -4.8240    0.0000 C   0  0
    5.4168   -6.0363    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -3.9059   -3.7459    0.0000 F   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
   -6.4947    0.7594    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 S   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    7.5955    2.7333    0.0000 N   0  0
    5.7171    0.9385    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 12 25  2  0
 25  8  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28  5  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18844

> <plate>
PLATE 008

> <well>
D8

> <supplier_cmpd_name>
Dabrafenib

> <ctcr_id>
6573

> <supplier_cmpd_id>
T1903

> <smiles>
CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4

> <pd_targets>
{RIPK1,BRAF,DSTYK,RIPK2,RIPK3,ARAF,KRAS,TGFBR1,RAF1,SIK1,NEK11,LIMK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","TKL protein kinase RIPK family","TKL protein kinase RAF fami
ly","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase NEK family","TKL protein kinase LISK family","TKL protein kinase STKR Type 1 subfamily","CAMK protein kina
se QIK subfamily","Other protein kinase Nek11","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","3.6.5.2 Small monomeric GTPases","Kinases (EC 2.7.x.x)","Receptor kinases","RAS subfamily","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine
 kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Receptor interacting protein kinase (RIPK) family","RAF family","Other-unique family","Receptor serine/threonine kinase (RSTK) family"
,"QIK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","LIM domain kinase (LISK) family","Type I receptor serine/threonine kinases","LIMK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Neuronal System","Circadian Clock","Developmental Biology","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduct
ion by growth factor receptors and second messengers","Transmission across Chemical Synapses","MAPK family signaling cascades","Nervous system development","Toll-like Receptor Cascades","Signaling by 
NTRKs","Oncogenic MAPK signaling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by TGF-beta Receptor Complex in Cancer","MAPK1/MAPK3 signaling","Axon guidance","Toll Lik
e Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Activation of NMDA receptors and postsynaptic events","Loss of Function of SM
AD2/3 in Cancer","RAF/MAP kinase cascade","Semaphorin interactions","MyD88-independent TLR4 cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS muta
nts","Post NMDA receptor activation events","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Negative regulation of MAPK pathway","Sema4D in semaphorin signaling","TRIF(TICAM1)-mediated TLR4 signali
ng","Prolonged ERK activation events","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Negative feedback regulation of MAPK pathway","Sema4D 
induced cell migration and growth-cone collapse","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{BRAF,LIMK1,NEK11,RAF1,SIK1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Dabrafenib,1195765-45-7,1195765457,Tafinlar,"Dabrafenib (GSK2118436)",GSK2118436A,UNII-QGP4HA4G1B,UNIIQGP4HA4G1B,"Dabrafenib (Free Base)",QGP4HA4G1B,"GSK 2118436","1195765-45-7 (free base)","11957654
57 (free base)",CHEBI:75045,Dabrafenib-d9,Dabrafenibd9,GSK-2118436,GSK2118436,GSK-2118436A,"Dabrafenib Mesylate (GSK-2118436)","Dabrafenib Mesylate (GSK2118436)",T1903,16989,S2807,dabrafenib}

> <pdid>
PD003542

> <targets>
{Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{44462760}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 O   0  0
    0.9150    6.9601    0.0000 C   0  0
    1.3618    8.3920    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14  5  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  1
 19 17  1  1
 19  4  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27  2  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18845

> <plate>
PLATE 008

> <well>
D9

> <supplier_cmpd_name>
Methylprednisolone

> <ctcr_id>
4741

> <supplier_cmpd_id>
T1171

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
{NS1,AR,ABCB11,NR3C1,TRPC5,HIF1A,NR1I2,ABCC4,ANXA1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Transporter,"Ion channel",Enzyme,"Nuclear receptor","Primary active transporter","Voltage-gated ion channel","Other ion channel",Oxidoreductase,"Cytochro
me P450","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Transient receptor potential channel","Nuclear hormone receptor subfamily 1",Annexin,"Cytochrome P450 family 3","Nuclear hormone
 receptor subfamily 3 group C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","ABCC subfamily","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C member 4","Nuc
lear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Steroid hormone receptors","ABCB su
bfamily","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptors","ABCC subfamily","CYP3 family","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Developmental Biology","Cellular responses to external stimuli","Metabolism of proteins",Hemostasis,"Signal Transduction","RNA Polymerase II Transcriptio
n","Metabolism of lipids","Nervous system development","Cellular responses to stress","Post-translational protein modification","Platelet activation","signaling and aggregation","Signaling by GPCR","M
etabolism of amino acids and derivatives","Biological oxidations","Generic Transcription Pathway","Metabolism of steroids","Axon guidance","Cellular response to hypoxia",SUMOylation,"Response to eleva
ted platelet cytosolic Ca2+","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Transc
riptional regulation by RUNX2","Bile acid and bile salt metabolism","FOXO-mediated transcription","Netrin-1 signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO 
E3 ligases SUMOylate target proteins","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","RUNX2 regulates bone development","Synthes
is of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Role of second messengers in netrin-1 signaling","SUMOylation of intracellular recept
ors","Peptide ligand-binding receptors","Biosynthesis of maresins","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Formyl peptide r
eceptors bind formyl peptides and many other ligands","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{methylprednisolone,83-43-2,83432,Medrol,Medrone,Metilprednisolone,Urbason,6alpha-Methylprednisolone,6alphaMethylprednisolone,Metilbetasone,Medrate,Dopomedrol,Promacortine,Besonia,Medesone,Mesopren,Me
tastab,Metrisone,Moderin,Noretona,Solomet,Urbasone,Wyacort,Methylprednisol,SAM002589984,Prestw-279,CPD000058330,"Methylprednisolone, 6-alpha"}

> <pdid>
PD001857

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6741}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -7.5955    2.7333    0.0000 Cl  0  0
   -5.1020    3.4627    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -2.6100    4.1948    0.0000 N   0  0
   -3.0334    5.6347    0.0000 S   0  0
   -1.9994    6.7214    0.0000 O   0  0
   -4.4914    5.9873    0.0000 O   0  0
   -3.4573    7.0736    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -1.7662    1.3123    0.0000 F   0  0
   -4.8110   -4.6641    0.0000 C   0  0
   -6.3028   -4.8211    0.0000 C   0  0
   -3.9296   -5.8778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 26 32  2  0
 32 21  1  0
 32 33  1  0
 18 34  1  0
 34 35  1  0
 34 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18846

> <plate>
PLATE 008

> <well>
D10

> <supplier_cmpd_name>
Encorafenib

> <ctcr_id>
7884

> <supplier_cmpd_id>
T6487

> <smiles>
COC(=O)NC(C)CNc1nccc(n1)c2cn(nc2c3cc(Cl)cc(NS(=O)(=O)C)c3F)C(C)C

> <pd_targets>
{BRAF,MAPK14,CCND1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TKL protein kinase RAF family","CMGC protein kinase MAPK family","CMGC protein kinase 
p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","RAF family","p38 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Cell Cycle","Signaling by Receptor Tyrosine Kinases","Innate Immune System",Mitotic,"Signaling by NTRKs","Toll-like Receptor Cascades","Mitotic G1 phase and G1/
S transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","Prolong
ed ERK activation events","MAP kinase activation","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{SCHEMBL8231398,CHEMBL4303479,HMS3653I05,HMS3743O11,AKOS032947259,SW220064-1,SW2200641,T6487,S7108,Encorafenib,LGX818}

> <pdid>
PD017930

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{70311789}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -1.1612   -2.6174    0.0000 O   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -4.8038   -4.2715    0.0000 O   0  0
   -6.0678   -3.4640    0.0000 C   0  0
   -5.6905   -2.0122    0.0000 C   0  0
   -4.1931   -1.9226    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  2  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18847

> <plate>
PLATE 008

> <well>
D11

> <supplier_cmpd_name>
Mometasone furoate

> <ctcr_id>
6461

> <supplier_cmpd_id>
T1531

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <pd_targets>
{NR3C1,AMPC,PGR,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Nuclear receptor",Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Nuclear hormone recep
tor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","SLC superfamily of solute carriers","Steroid hormone receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid recepto
rs"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Generic Transcription Pathway
",SUMOylation,"Metabolism of steroids","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","FOXO-mediated transcription of oxidative stress",
"metabolic and neuronal genes","SUMOylation of intracellular receptors","Recycling of bile acids and salts"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW57,"mometasone furoate",83919-23-7,83919237,Nasonex,"Mometasone fuorate","mometasone 17-furoate","mometasone 17furoate","Sch 32088",UNII-04201GDN4R,UNII04201GDN4R,Asmanex,CHEMBL1161,CHEBI:47564,
04201GDN4R,Danitin,Ecural,Elomet,DSSTox_CID_3333,DSSToxCID3333,DSSTox-CID-3333,"DSSTox CID 3333","Asmanex Twisthaler",DSSTox_RID_76981,DSSToxRID76981,DSSTox-RID-76981,"DSSTox RID 76981",DSSTox_GSID_2,
DSSToxGSID2,DSSTox-GSID-2,"DSSTox GSID 2",T1531,Prestw-572,"Mometasone furoate"}

> <pdid>
PD000908

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
   14.1542   -1.3003    0.0000 F   0  0
   12.6874   -0.9867    0.0000 C   0  0
   11.5714   -1.9890    0.0000 C   0  0
   10.2733   -1.2374    0.0000 C   0  0
   10.6016    0.2131    0.0000 N   0  0
   12.0789    0.3844    0.0000 C   0  0
    9.5987    1.3296    0.0000 S   0  0
   10.0644    2.7555    0.0000 O   0  0
    8.5969    2.4461    0.0000 O   0  0
    8.1301    1.0203    0.0000 N   0  0
    7.1272    2.1369    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    5.1908    0.4047    0.0000 F   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.1750    4.9958    0.0000 C   0  0
   -7.9209    3.6944    0.0000 C   0  0
    4.1271    5.4909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 35  1  0
 14 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18848

> <plate>
PLATE 008

> <well>
D12

> <supplier_cmpd_name>
PLX8394

> <ctcr_id>
12480

> <supplier_cmpd_id>
T3579

> <smiles>
FC1CCN(C1)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cnc(nc1)C1CC1)F

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"serine/threonine kinase inhibitor"}

> <synonyms>
{SCHEMBL15667314,BDBM317827,"US9624213, Compound P-0339","US9624213, Compound P0339",AK547313,DB-085296,DB085296,T3579,PLX8394}

> <pdid>
PD049847

> <targets>
{BRAFV600E}

> <classes>
{MAPK}

> <pubchem_cids>
{90116936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0951    0.7465    0.0000 N   0  0
  -10.3950    1.4967    0.0000 C   0  0
  -10.3948    2.9967    0.0000 O   0  0
  -11.6951    0.7469    0.0000 C   0  0
  -12.9954    1.4948    0.0000 C   0  0
  -14.2932    0.7427    0.0000 C   0  0
  -14.2909   -0.7573    0.0000 C   0  0
  -12.9907   -1.5052    0.0000 C   0  0
  -11.6928   -0.7532    0.0000 C   0  0
  -12.9883   -3.0061    0.0000 C   0  0
  -14.2857   -3.7589    0.0000 F   0  0
  -11.6879   -3.7536    0.0000 F   0  0
  -12.9853   -4.5061    0.0000 F   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 19 20  2  0
 20  9  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 23 37  2  0
 37 38  1  0
 38 39  2  0
 39 21  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18849

> <plate>
PLATE 008

> <well>
D13

> <supplier_cmpd_name>
Pluripotin

> <ctcr_id>
8334

> <supplier_cmpd_id>
T6948

> <smiles>
Cn1nc(C)cc1Nc2ncc3CN(C(=O)N(C)c3n2)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C

> <pd_targets>
{TNK2,MAP4K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase Ack family","STE protein kinase STE20 family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE20 family","Non-recept
or tyrosine kinases (nRTKs)","KHS subfamily","Ack family"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pluripotin,839707-37-8,839707378,CHEMBL4213673,C27H25F3N8O2,"Pluripotin (SC1)",SC1(Pluripotin),"Stemolecule SC 1",MLS006010719,SCHEMBL3135215,"Pluripotin, >=98 (HPLC)",BCP02463,EX-A1260,EXA1260,BDBM5
0459216,MFCD20527253,NSC763525,s7752,ZINC38141704,AKOS024458159,T6948,4433}

> <pdid>
PD003293

> <targets>
{ERK}

> <classes>
{}

> <pubchem_cids>
{12003241}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0920    0.7411    0.0000 N   0  0
   -9.0875   -0.7597    0.0000 C   0  0
   -7.7860   -1.5054    0.0000 O   0  0
  -10.3845   -1.5148    0.0000 N   0  0
  -10.3800   -3.0157    0.0000 C   0  0
  -11.6770   -3.7708    0.0000 C   0  0
  -11.6725   -5.2716    0.0000 C   0  0
  -12.9687   -6.0264    0.0000 C   0  0
  -11.6672   -6.7716    0.0000 C   0  0
  -10.3709   -6.0173    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -9.0976    3.7442    0.0000 F   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 16 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 14  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18850

> <plate>
PLATE 008

> <well>
D14

> <supplier_cmpd_name>
LY3009120

> <ctcr_id>
12481

> <supplier_cmpd_id>
T6882

> <smiles>
CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C

> <pd_targets>
{RAF1,KDR,BRAF,ARAF,MAP3K1,MAP4K5,ABL1,MAP2K5,MAPK11,MAPK12,MAPK13,MAPK14,FYN,CSK,IRAK1,KRAS,EPHA2,MAPK10,MAPK8,MAPK9,EIF2AK4,SRC,MAP3K20,EPHB4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","TKL pro
tein kinase RAF family","Tyrosine protein kinase VEGFR family","STE protein kinase STE11 family","STE protein kinase STE20 family","Tyrosine protein kinase Abl family","STE protein kinase STE7 family"
,"CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Other protein kinase
 PEK family","TKL protein kinase MLK family","STE protein kinase KHS subfamily","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase JNK subfamily","Other protein ki
nase GCN2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","3.6.5.2 Small monomeric GTPases","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","RAS subfamily
","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE11 family","STE20 family","STE7 family","Other protein kinases","RAF family","Receptor tyrosine kinases (RTKs)","KHS subfamily","Non-receptor ty
rosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","PEK family","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fami
ly","Abl family","Src family","Csk family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Neuronal System","Developmental Biology","Cellular responses to external stimuli","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinas
es","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Infectious disease","Transmission across Chemical Synapses","Nervous system development",
"Cellular responses to stress","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by NTRKs","Oncogenic MAPK signaling","Toll-like Receptor Cascades","Leishmania infection","HIV Infection","Neurotr
ansmitter receptors and postsynaptic signal transmission","Axon guidance","Response of EIF2AK4 (GCN2) to amino acid deficiency","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Signaling by NTRK1 (TRK
A)","Signaling by RAS mutants","Toll Like Receptor 2 (TLR2) Cascade","Parasite infection","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and pos
tsynaptic events","EPH-Ephrin signaling","Negative regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Signalling to ERKs","Signaling downstream of RAS mutants","Toll Like Receptor TLR6:
TLR2 Cascade","Leishmania phagocytosis","Signalling to ERK5","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation
 events","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","MyD88:MAL(TIRAP) cascade initiated on 
plasma membrane","FCGR3A-mediated phagocytosis","Nef and signal transduction","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signalling to 
RAS","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx through NMDA receptor","p38MAPK events"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{LY3009120,1454682-72-4,1454682724,LY-3009120,DP-4978,DP4978,UNII-1GDT36RARO,UNII1GDT36RARO,"LY 3009120",1GDT36RARO,"DP 4978",CHEMBL3577124,GTPL8943,SCHEMBL15241297,CHEBI:167662,BCP23869,EX-A1638,EXA1
638,BDBM50096279,NSC781761,NSC801010,s7842,ZINC205861291,CCG-268937,CCG268937,NSC-781761,N,T6882}

> <pdid>
PD012833

> <targets>
{B-Raf (WT),B-Raf (V600E),C-Raf,Autophagy,Raf}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{71721540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   10.4512   -8.1716    0.0000 C   0  0
    8.9847   -7.8565    0.0000 N   0  0
    7.9789   -8.9693    0.0000 C   0  0
    8.5232   -6.4284    0.0000 C   0  0
    7.0558   -6.1131    0.0000 C   0  0
    6.5925   -4.6864    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.1215   -5.4889    0.0000 C   0  0
    4.5848   -6.9156    0.0000 C   0  0
    6.0520   -7.2277    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 N   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.1880   -3.7544    0.0000 C   0  0
    0.7198   -3.4469    0.0000 C   0  0
   -0.2806   -4.5646    0.0000 C   0  0
    0.1871   -5.9898    0.0000 C   0  0
    1.6552   -6.2974    0.0000 C   0  0
    2.6556   -5.1797    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18851

> <plate>
PLATE 008

> <well>
D15

> <supplier_cmpd_name>
BIX02188

> <ctcr_id>
11424

> <supplier_cmpd_id>
T6324

> <smiles>
CN(C)Cc1cc(ccc1)N/C(=C\1/c2c(cc(cc2)C(=O)N)NC1=O)/c1ccccc1

> <pd_targets>
{MAP2K5,MAPK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","STE protein kinase STE7 family","CMGC protein kinase MAPK family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE7 family","Mitogen-activated protein kinases (M
AP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inacti
vated"}

> <broad_targets>
{MAP2K5}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{BIX02188,1094614-84-2,1094614842,BIX-02188,"BIX 02188",334949-59-6,334949596,UNII-4Y3VYY2X83,UNII4Y3VYY2X83,4Y3VYY2X83,PubChem19142,GTPL8064,CHEMBL4303171,SCHEMBL16685264,SCHEMBL16685266,SCHEMBL16685
268,SCHEMBL21143306,EX-A221,EXA221,HMS3674E11,BCP11305,"BIX-02188(Random Configuration)","BIX02188(Random Configuration)",A,T6324}

> <pdid>
PD003248

> <targets>
{ERK5,MEK1,MEK2,MEK5,TGF¦ÂR1,ERK,MEK}

> <classes>
{MAPK,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{135398492}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
   24.5684   -7.1332    0.0000 C   0  0
   24.5705   -5.6332    0.0000 N   0  0
   25.8709   -4.8854    0.0000 C   0  0
   23.2723   -4.8801    0.0000 C   0  0
   23.2745   -3.3793    0.0000 C   0  0
   21.9763   -2.6262    0.0000 S   0  0
   21.9784   -1.1254    0.0000 S   0  0
   20.6802   -0.3723    0.0000 C   0  0
   20.6823    1.1285    0.0000 C   0  0
   19.3841    1.8816    0.0000 N   0  0
   19.3862    3.3824    0.0000 C   0  0
   20.6866    4.1302    0.0000 O   0  0
   18.0880    4.1355    0.0000 C   0  0
   18.0880    5.6355    0.0000 C   0  0
   16.7890    6.3855    0.0000 C   0  0
   15.4899    5.6355    0.0000 N   0  0
   15.4900    4.1355    0.0000 C   0  0
   16.7890    3.3855    0.0000 C   0  0
   14.1886    6.3833    0.0000 C   0  0
   14.1860    7.8833    0.0000 O   0  0
   12.8900    5.6310    0.0000 C   0  0
   11.5887    6.3787    0.0000 S   0  0
   10.2900    5.6265    0.0000 C   0  0
    8.9883    6.3719    0.0000 C   0  0
    7.6919    5.6174    0.0000 C   0  0
    7.6971    4.1174    0.0000 C   0  0
    6.4006    3.3629    0.0000 Cl  0  0
    8.9987    3.3719    0.0000 C   0  0
   10.2951    4.1264    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18852

> <plate>
PLATE 008

> <well>
D16

> <supplier_cmpd_name>
6H05

> <ctcr_id>
11457

> <supplier_cmpd_id>
T1931

> <smiles>
OC(=O)C(F)(F)F.CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6H05 (trifluoroacetate)","6H05 trifluoroacetate","6H05 TFA","6H05 (TFA)","1469338-01-9 (free base)","1469338019 (free base)",s7330,HMS3653E14,"1469338-01-9(free base)","1469338019(free base)",HY-124
08A,HY12408A,AKOS026750271,CCG-270161,CCG270161,CS-3428,CS3428,DA-36141,DA36141,FT-0742955,FT0742955,SW219399-1,SW2193991,A14235,T1931,6H05}

> <pdid>
PD051237

> <targets>
{K-Ras(G12C)}

> <classes>
{MAPK}

> <pubchem_cids>
{86208069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -7.6380   -7.9104    0.0000 C   0  0
   -6.1715   -8.2255    0.0000 N   0  0
   -5.7116   -9.6532    0.0000 C   0  0
   -5.1640   -7.1130    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -2.1574   -3.7721    0.0000 C   0  0
   -2.6252   -2.3468    0.0000 C   0  0
   -4.0934   -2.0392    0.0000 C   0  0
   -5.0938   -3.1569    0.0000 C   0  0
   -4.6261   -4.5821    0.0000 C   0  0
   -3.1580   -4.8897    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  9 33  2  0
 33  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18853

> <plate>
PLATE 008

> <well>
D17

> <supplier_cmpd_name>
BIX02189

> <ctcr_id>
6735

> <supplier_cmpd_id>
T2416

> <smiles>
CN(C)Cc1cccc(NC(=C2C(=O)Nc3cc(ccc23)C(=O)N(C)C)c4ccccc4)c1

> <pd_targets>
{MAP2K5,MAPK7,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","STE protein kinase STE7 family","CMGC protein kinase MAPK family","TKL protein kinase
 STKR family","CMGC protein kinase ERK5","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"STE7 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","ERK subfamily","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Disease,"Signaling by Receptor Tyrosine Kinases","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Signa
ling by NTRKs","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer
","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ER
K/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K5,MAPK7}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{S1531,T2416,BIX02189,"BIX 02189"}

> <pdid>
PD010988

> <targets>
{MEK,ERK}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{73265217}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 N   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7912    3.0068    0.0000 C   0  0
    9.0915    3.7547    0.0000 C   0  0
   10.3894    3.0027    0.0000 N   0  0
   10.3870    1.5027    0.0000 C   0  0
    9.0868    0.7547    0.0000 C   0  0
    7.7889    1.5067    0.0000 C   0  0
    9.0845   -0.7460    0.0000 N   0  0
   10.3812   -1.5002    0.0000 C   0  0
   10.3764   -3.0002    0.0000 C   0  0
    9.0750   -3.7461    0.0000 O   0  0
    7.7784   -2.9921    0.0000 C   0  0
    7.7831   -1.4921    0.0000 C   0  0
   11.6872    0.7529    0.0000 O   0  0
   12.9870    1.5032    0.0000 C   0  0
   14.2875    0.7557    0.0000 C   0  0
   15.5851    1.5082    0.0000 C   0  0
   15.5823    3.0082    0.0000 O   0  0
   14.2818    3.7557    0.0000 C   0  0
   12.9842    3.0032    0.0000 C   0  0
    7.7904    6.0072    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 17 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18854

> <plate>
PLATE 008

> <well>
D18

> <supplier_cmpd_name>
RAF709

> <ctcr_id>
12482

> <supplier_cmpd_id>
T3711

> <smiles>
c1c(cc(cc1)C(F)(F)F)C(=O)Nc1cnc(c(c1)c1cnc(c(c1)N1CCOCC1)OC1CCOCC1)C

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{RAF709,1628838-42-5,1628838425,RAF-709,CHEMBL3962812,SCHEMBL16035801,BDBM202784,BCP19140,EX-A1298,EXA1298,s8690,AKOS030632027,CCG-269969,CCG269969,CS-6074,CS6074,AK684355,BS-15948,BS15948,HY-100510,H
Y100510,J3.655.460F,A16842,"US9242969, 131",92J,T3711}

> <pdid>
PD064845

> <targets>
{B-Raf,C-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{90408826}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 O   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
  -15.5984    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
   -6.4995   -0.7599    0.0000 C   0  0
   -7.7983   -1.5103    0.0000 Cl  0  0
   -6.4992   -2.2599    0.0000 Cl  0  0
   -5.2004   -1.5099    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18855

> <plate>
PLATE 008

> <well>
D19

> <supplier_cmpd_name>
Sal003

> <ctcr_id>
7886

> <supplier_cmpd_id>
T2417

> <smiles>
Clc1ccc(NC(=S)NC(NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)cc1

> <pd_targets>
{RORC,NPSR1,CYP2C9,LMNA,CYP2C19,KMT2A,MEN1,SKA,CYP1A2,MAPT,FTL,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Nuclear receptor","Family A G protein-coupled recept
or","Cytochrome P450",Reader,Kinase,Protease,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Cysteine prote
ase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cysteine protease CA cl
an","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P45
0 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","1F. Retinoic acid-related orphans","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CY
P1 family","CYP3 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Cell Cycle","Neuronal System","Vesicle-mediated transport","RNA Polymerase II Transcription","Infectious disease","Biological oxidations",Mitotic
,"Transmission across Chemical Synapses","Membrane Trafficking","Metabolism of lipids","Generic Transcription Pathway","Leishmania infection","Phase I - Functionalization of compounds","M Phase","Neur
otransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional regulation by RUNX3","Le
ishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle 
Biogenesis","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase",
"Post NMDA receptor activation events","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{EIF2A}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor"}

> <synonyms>
{SCHEMBL16345219,HMS3653J03,HMS3674I09,AKOS026750474,MCULE-9150747950,MCULE9150747950,AK547038,DA-47669,DA47669,FT-0771509,FT0771509,SW219776-1,SW2197761,T2417,S7437,Sal003}

> <pdid>
PD010315

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2829966}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
   15.4089   -1.4844    0.0000 N   0  0
   14.3320   -2.5285    0.0000 C   0  0
   14.6982   -3.9831    0.0000 O   0  0
   12.8886   -2.1173    0.0000 N   0  0
   12.5203   -0.6632    0.0000 C   0  0
   11.0769   -0.2551    0.0000 C   0  0
   10.0017   -1.3010    0.0000 C   0  0
   10.3700   -2.7551    0.0000 C   0  0
   11.8135   -3.1632    0.0000 C   0  0
    8.5566   -0.8956    0.0000 C   0  0
    7.4824   -1.9437    0.0000 C   0  0
    7.8532   -3.3972    0.0000 O   0  0
    6.0373   -1.5383    0.0000 N   0  0
    4.9622   -2.5843    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 N   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Br  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 Cl  0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    3.0000   -2.8580    0.0000 Br  0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 19 16  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 19  1  0
 36 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18856

> <plate>
PLATE 008

> <well>
D20

> <supplier_cmpd_name>
Lonafarnib

> <ctcr_id>
7529

> <supplier_cmpd_id>
T6302

> <smiles>
NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35

> <pd_targets>
{KRAS,HRAS,FNTA,FNTB,NRAS,ABCB1}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,Transferase,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"3.6.5.2 Small monomeric GTPases","ATP-binding cassette transporter family","2.5.1.58 Protein farnesyltransferase","RAS subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Abacavir transport and metabolism","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal 
transmission","Abacavir transmembrane transport","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Post NMDA receptor activation even
ts","Visual phototransduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","The phototransduction cascade","Ras activation upon Ca2+ influx through NMDA receptor
",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{FNTA,HRAS,KRAS,NRAS}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{cc-590,cc590,MLS006010423,MLS006011106,GTPL8024,"Lonafarnib, >=98 (HPLC)",BDBM14459,CHEBI:47097,DTXSID90172927,BCP07027,EX-A1630,EXA1630,ZINC3950115,NSC719467,s2797,AKOS005145760,CCG-270312,CCG270312
,CS-0792,CS0792,DB06448,NSC-719467,SB16694,NCGC00346707-01,NCGC0034670701,AC-32661,AC32661,AS-56182,AS56182,T6302,S2797,Lonafarnib}

> <pdid>
PD010566

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{148195}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  7  1  0
 17 12  1  0
 16 18  1  0
 14 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18857

> <plate>
PLATE 008

> <well>
D21

> <supplier_cmpd_name>
5,7-Dihydroxy-4-phenylcoumarin

> <ctcr_id>
12483

> <supplier_cmpd_id>
T5070

> <smiles>
C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O

> <pd_targets>
{FFP,GSK3B,TYR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,Oxidoreductase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7758738,"5,7-Dihydroxy-4-phenylcoumarin","5,7Dihydroxy4phenylcoumarin","5,7-dihydroxy-4-phenyl-2H-chromen-2-one","5,7dihydroxy4phenyl2Hchromen2one",Serratin,"5,7-dihydroxy-4-phenylchromen-2-one","5,7
dihydroxy4phenylchromen2one","2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-phenyl-","2H1Benzopyran2one, 5,7dihydroxy4phenyl",LC3-mHTT-IN-AN2,LC3mHTTINAN2,"5,7-Dihydroxy-4-phenyl-chromen-2-one","5,7Dihydroxy
4phenylchromen2one",5,7-Dihydroxy-4-,7Dihydroxy4,T5070}

> <pdid>
PD115689

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5398649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8726    9.7587    0.0000 N   0  0
   -2.5692   10.5028    0.0000 C   0  0
   -1.2740    9.7460    0.0000 O   0  0
   -2.5609   12.0036    0.0000 C   0  0
   -1.2575   12.7476    0.0000 C   0  0
   -1.2492   14.2484    0.0000 C   0  0
    0.0535   14.9921    0.0000 S   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 10  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18858

> <plate>
PLATE 008

> <well>
D22

> <supplier_cmpd_name>
K-Ras(G12C) Inhibitor 6

> <ctcr_id>
12484

> <supplier_cmpd_id>
T3725

> <smiles>
Clc1ccc(OCC(=O)N2CCC(NC(=O)CCCS)CC2)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"K-Ras inhibitor"}

> <synonyms>
{"RAS(G12C) INHIBITOR",SW222246-1,SW2222461,"K-Ras(G12C) inhibitor 6","KRas(G12C) inhibitor 6",2060530-16-5,2060530165,MDK30165,"N-(1-(2-(2,4-dichlorophenoxy)acetyl)piperidin-4-yl)-4-mercaptobutanamid
e","N(1(2(2,4dichlorophenoxy)acetyl)piperidin4yl)4mercaptobutanamide","N-(1-((2,4-Dichlorophenoxy)acetyl)piperidin-4-Yl)-4-Sulfanylbutanamide","N(1((2,4Dichlorophenoxy)acetyl)piperidin4Yl)4Sulfanylbut
anamide",CHEMBL4303198,SCHEMBL15,T3725,"K-Ras(G12C) Inhibitor 6"}

> <pdid>
PD021576

> <targets>
{K-Ras}

> <classes>
{MAPK}

> <pubchem_cids>
{71815954}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 65  0  0  1  0            999 V2000
  -12.9846   -4.0165    0.0000 C   0  0
  -12.4734   -2.6063    0.0000 C   0  0
  -10.9958   -2.3429    0.0000 C   0  0
  -10.0298   -3.4904    0.0000 C   0  0
  -10.4843   -0.9319    0.0000 C   0  0
  -11.4503    0.2156    0.0000 O   0  0
   -9.0068   -0.6685    0.0000 N   0  0
   -8.4953    0.7425    0.0000 C   0  0  2  0  0  0
   -7.0170    1.0015    0.0000 C   0  0  1  0  0  0
   -6.5028    2.4106    0.0000 O   0  0
   -6.0528   -0.1487    0.0000 C   0  0
   -6.5669   -1.5578    0.0000 O   0  0
   -4.5745    0.1103    0.0000 O   0  0
   -3.6100   -1.0400    0.0000 C   0  0  1  0  0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
    0.2100   -0.3100    0.0000 C   0  0  1  0  0  0
    0.7159    1.1034    0.0000 O   0  0
   -0.2543    2.2485    0.0000 C   0  0
   -1.7302    1.9805    0.0000 O   0  0
    0.2514    3.6616    0.0000 C   0  0
   -0.7166    4.8075    0.0000 C   0  0
   -0.2083    6.2187    0.0000 C   0  0
    1.2680    6.4842    0.0000 C   0  0
    2.2361    5.3383    0.0000 C   0  0
    1.7278    3.9271    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    1.4900   -2.4900    0.0000 C   0  0  1  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    1.6143    0.6490    0.0000 O   0  0
    1.8691    2.1280    0.0000 C   0  0
    3.2768    2.6461    0.0000 C   0  0
    0.7169    3.0884    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  2  0  0  0
    0.2416   -1.7421    0.0000 O   0  0
    1.7193   -2.0048    0.0000 C   0  0
    2.2299   -3.4152    0.0000 C   0  0
    2.6858   -0.8577    0.0000 O   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -9.4595    1.8926    0.0000 C   0  0
  -10.9374    1.6359    0.0000 C   0  0
  -11.8987    2.7874    0.0000 C   0  0
  -11.3821    4.1957    0.0000 C   0  0
   -9.9043    4.4524    0.0000 C   0  0
   -8.9429    3.3010    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 18  1  6
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  6
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 34  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  2  3
 50 14  1  0
 50 51  1  0
 49 52  1  0
 52 16  1  0
 52 53  1  0
 52 54  1  0
  8 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18859

> <plate>
PLATE 008

> <well>
E3

> <supplier_cmpd_name>
Cephalomannine

> <ctcr_id>
7207

> <supplier_cmpd_id>
T2217

> <smiles>
C\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)c6ccccc6

> <pd_targets>
{FTL,RORC}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Membrane Trafficking","RNA Polymerase II Transcription","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Golgi As
sociated Vesicle Biogenesis","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Cephalomannine,71610-00-9,71610009,"NSC 318735","Taxol B",UNII-N799XED1KL,UNIIN799XED1KL,N799XED1KL,"Paclitaxel Related Compound A",MFCD01075131,C45H53NO14,SodiumhydrogenferricDTPA,SCHEMBL33711,MLS00
6011264,CHEMBL305522,s2408,ZINC94303206,AKOS008901373,AKOS025401629,CCG-27,CCG27,S2408}

> <pdid>
PD021610

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6436208}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   20.7995   -1.4656    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18860

> <plate>
PLATE 008

> <well>
E4

> <supplier_cmpd_name>
Anacardic Acid

> <ctcr_id>
12485

> <supplier_cmpd_id>
T6389

> <smiles>
CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O

> <pd_targets>
{KAT8,KAT5,LOX1.1,SAE1,EP300,REP,KAT2B,LOX1.5,PLCG1,BID,MCL1,BAK1,BCL2L1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Reader,Oxidoreductase,Writer,Transferase,"Methyl-lysine/arginine binding protein","Histone acetyltransferase",Chromodomain,"p300/CBP family","GNAT
 family","Other cytosolic protein","Ion channel","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Anti-infective targets","2.3.1.48 Histone acetyltransferases (HATs)","Non-enzymatic BRD containing pro
teins","Viral protein targets","Coronavirus (CoV) proteins","Glycerophospholipid turnover","Phosphoinositide-specific phospholipase C"}

> <pathway_reactome>
{"Chromatin organization","DNA Repair","Metabolism of proteins","Gene expression (Transcription)",Disease,"Chromatin modifying enzymes","DNA Double-Strand Break Repair","Post-translational protein mod
ification","RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","HATs acetylate histones","Homology Directed Repair
",SUMOylation,"Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Processing and activa
tion of SUMO","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","HDR through Homologous Recombination (HRR)","SUMO is conjugated to E1 
(UBA2:SAE1)","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Homologous DNA Pairing and Strand Exchange","Reg
ulation of TP53 Activity through Acetylation","Replication of the SARS-CoV-2 genome","Presynaptic phase of homologous DNA pairing and strand exchange","PI5P Regulates TP53 Acetylation","Leishmania inf
ection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANACARDIC ACID",16611-84-0,16611840,"6-Pentadecylsalicylic acid","6Pentadecylsalicylic acid","2-Hydroxy-6-pentadecylbenzoic acid","2Hydroxy6pentadecylbenzoic acid","2-Hydroxy-6-pentadecyl-benzoic ac
id","Hydroginkgolic acid","Ginkgolic acid C15:0","22:0-Anacardic acid","22:0Anacardic acid","(15:0)-Anacardic acid","(15:0)Anacardic acid","Benzoic acid",T6S2122,T6389,"Ginkgolic acid C13:0","Anacardi
c Acid"}

> <pdid>
PD016809

> <targets>
{"Histone Acetyltransferase","PCAF(p300/CBP-associated factor)","p300 histone acetylatransferase",p300/CBP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{167551}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 N   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -0.2974    5.7184    0.0000 O   0  0
   -2.5451    7.0223    0.0000 O   0  0
   -1.7933    8.3203    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  9 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18861

> <plate>
PLATE 008

> <well>
E5

> <supplier_cmpd_name>
Albendazole Oxide

> <ctcr_id>
12486

> <supplier_cmpd_id>
T6372

> <smiles>
CCCS(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{"Albendazole oxide","Albendazole sulfoxide",Ricobendazole,54029-12-8,54029128,"Albendazole S-oxide","Albendazole Soxide",Rycobendazole,"(+-)-Albendazole sulfoxide","(+)Albendazole sulfoxide",Albendaz
ole-sulfoxide,Albendazolesulfoxide,"methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate","methyl N(6propylsulfinyl1Hbenzimidazol2yl)carbamate","Ricobendazole; Alb",T6372,"Albendazole Oxide"}

> <pdid>
PD011076

> <targets>
{"Tubulin polymerization"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{83969}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8570   -1.2946    0.0000 N   0  0
   -5.8532    1.3039    0.0000 N   0  0
   -7.3541    1.3070    0.0000 C   0  0
   -8.1041    2.6061    0.0000 C   0  0
   -9.6041    2.6061    0.0000 C   0  0
  -10.3542    1.3071    0.0000 S   0  0
  -11.0732    2.6235    0.0000 O   0  0
  -11.0735   -0.0091    0.0000 O   0  0
   -9.6042    0.0081    0.0000 C   0  0
   -8.1042    0.0080    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 14  1  0
  7 22  1  0
 22  3  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18862

> <plate>
PLATE 008

> <well>
E6

> <supplier_cmpd_name>
I-BRD9

> <ctcr_id>
12487

> <supplier_cmpd_id>
T6859

> <smiles>
CCn1cc(c2c(cc(s2)C(=N)NC2CCS(=O)(=O)CC2)c1=O)c1cc(ccc1)C(F)(F)F

> <pd_targets>
{BRD9,BRD7,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional Regulation by TP53","Potential 
therapeutics for SARS","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{BRD9}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{BRD,I-BRD9,IBRD9,1714146-59-4,1714146594,GSK602,CHEMBL3769507,H1B,"compound 45 (PMID 25856009)",GTPL8397,"I-BRD9 (GSK602)","IBRD9 (GSK602)",SCHEMBL21259435,SCHEMBL21752089,BCP17832,EX-A1639,EXA1639,B
DBM50147620,AKOS027423696,ZINC231374665,CCG-269672,CCG269672,CS-5587,CS5587,"I-BRD9, >=98 (HPLC)","IBRD9, >=98 (HPLC)",SB19813,AK4752,T6859}

> <pdid>
PD000002

> <targets>
{BRD9,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{91668541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 S   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 N   0  0
   -7.7409   -4.0938    0.0000 C   0  0
   -8.7075   -5.2344    0.0000 C   0  0
  -10.1833   -4.9658    0.0000 C   0  0
  -10.6886   -3.5535    0.0000 C   0  0
   -9.7181   -2.4097    0.0000 C   0  0
   -8.2423   -2.6783    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 10 24  2  0
 24  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18863

> <plate>
PLATE 008

> <well>
E7

> <supplier_cmpd_name>
KHS101 hydrochloride

> <ctcr_id>
8305

> <supplier_cmpd_id>
T5170

> <smiles>
CC(C)CNc1ccnc(NCc2csc(n2)c3ccccc3)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TACC3}

> <broad_moa>
{"neural stem cell inducer"}

> <synonyms>
{1262770739,"1262770 73 9",KHS101,"N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine","N4isobutylN2((2phenylthiazol4yl)methyl)pyrimidine2,4diamine","N4 isobutyl N2 ((2 phenylthiazol 
4 yl)methyl)pyrimidine 2,4 diamine",KHS-101,KHS1,T5170,K4019,"KHS101 hydrochloride","KHS 101 hydrochloride"}

> <pdid>
PD003321

> <targets>
{PLK1,FGFR}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71304818,90488983}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -3.2310    0.3930    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 N   0  0
   -2.4451   -0.7641    0.0000 C   0  0  1  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 N   0  0
   -1.3248   -3.7005    0.0000 C   0  0
   -2.1201   -4.9650    0.0000 C   0  0
   -1.4186   -6.2909    0.0000 C   0  0
    0.0804   -6.3463    0.0000 C   0  0
    0.8779   -5.0759    0.0000 C   0  0
    0.1764   -3.7500    0.0000 N   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2763   -0.1348    0.0000 C   0  0
   -7.2000    1.0480    0.0000 C   0  0
   -6.6373    2.4385    0.0000 O   0  0
   -8.6864    0.8405    0.0000 C   0  0
   -9.2468   -0.5510    0.0000 C   0  0
  -10.7319   -0.7615    0.0000 C   0  0
  -11.6568    0.4194    0.0000 C   0  0
  -11.0965    1.8109    0.0000 C   0  0
   -9.6113    2.0214    0.0000 C   0  0
   -9.0511    3.4128    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  6
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18864

> <plate>
PLATE 008

> <well>
E8

> <supplier_cmpd_name>
PFI-3

> <ctcr_id>
12488

> <supplier_cmpd_id>
T6939

> <smiles>
C1[C@@H]2CN([C@H]1CN2c1ccccn1)/C=C/C(=O)c1ccccc1O

> <pd_targets>
{SMARCA4,PBRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Bromodomain-containing proteins","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 interacts with co-factors whose precise effect on RUNX
1 targets is not known"}

> <broad_targets>
{PBRM1,SMARCA4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{FI,PFI-3,PFI3,1819363-80-8,1819363808,"PFI 3",CHEMBL3752911,IN2080,PF-06687252,PF06687252,GTPL7915,SCHEMBL19730380,AOB2221,EX-A520,EXA520,CHEBI:149519,BCP10158,BDBM50158688,MFCD28100807,NSC783642,s73
15,ZINC96032872,AKOS024458481,CCG-267721,CCG267721,CS-3455,CS3455,LM-3110,LM3110,NSC-783642,">=98 (",T6939}

> <pdid>
PD000015

> <targets>
{SMARCA2,SMARCA4,"PB1(5) bromodomains"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{78243717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 22  0  0  0  0            999 V2000
   13.8982    2.6248    0.0000 O   0  0
   11.3982    2.6248    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5950    7.5008    0.0000 N   0  3
   -1.2949    8.2490    0.0000 C   0  0
   -3.8928    8.2531    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
    8.8982    2.6248    0.0000 O   0  0
    6.3982    2.6248    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 13  1  0
 21 22  1  0
 22  8  1  0
M  CHG  2   2  -1  17   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18865

> <plate>
PLATE 008

> <well>
E9

> <supplier_cmpd_name>
Methylene Blue trihydrate

> <ctcr_id>
10934

> <supplier_cmpd_id>
T0006

> <smiles>
O.[Cl-].CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc1s2.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACHE}

> <broad_moa>
{"guanylyl cyclase inhibitor","nitric oxide production inhibitor"}

> <synonyms>
{"Methylene Blue trihydrate",7220-79-3,7220793,"Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, trihydrate","Phenothiazin5ium, 3,7bis(dimethylamino), chloride, trihydrate","Methylthionine chlor
ide","C.I. 52015","3,7-Bis(dimethylamino)phenothiazin-5-ium chloride trihydrate","3,7Bis(dimethylamino)phenothiazin5ium chloride trihydrate","7220-79-3 (hdyrate","7220793 (hdyrate",T0006}

> <pdid>

> <targets>
{"Tau aggregation"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{104827}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 54  0  0  1  0            999 V2000
   11.6443  -12.7813    0.0000 N   0  0
   12.9483  -12.0399    0.0000 C   0  0
   14.2424  -12.7985    0.0000 O   0  0
   12.9583  -10.5400    0.0000 C   0  0  2  0  0  0
   11.6643   -9.7813    0.0000 N   0  0
   10.3603  -10.5228    0.0000 C   0  0
   10.3503  -12.0227    0.0000 C   0  0
   11.6712   -8.2805    0.0000 C   0  0
   10.3753   -7.5233    0.0000 C   0  0
   10.3822   -6.0225    0.0000 O   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 O   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   14.2623   -9.7986    0.0000 C   0  0
   11.6344  -14.2813    0.0000 C   0  0
   20.6607   -6.3893    0.0000 C   0  0
   20.6607   -4.8892    0.0000 C   0  0
   19.3617   -4.1393    0.0000 C   0  0
   18.0626   -4.8893    0.0000 C   0  0
   18.0626   -6.3893    0.0000 C   0  0
   19.3617   -7.1393    0.0000 C   0  0
   16.7636   -4.1393    0.0000 O   0  0
   21.9597   -4.1392    0.0000 C   0  0
   23.2588   -4.8892    0.0000 C   0  0
   23.2588   -6.3892    0.0000 C   0  0
   21.9597   -7.1392    0.0000 C   0  0
   24.5570   -7.1423    0.0000 C   0  0
   24.5549   -8.6423    0.0000 O   0  0
   25.8573   -6.3946    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  2  0
 29 32  1  0
 32 33  1  0
  4 34  1  6
  1 35  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 36  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18866

> <plate>
PLATE 008

> <well>
E10

> <supplier_cmpd_name>
AZD5153 6-Hydroxy-2-naphthoic acid

> <ctcr_id>
12489

> <supplier_cmpd_id>
T3504

> <smiles>
N1(C(=O)[C@H](N(CC1)CCOc1ccc(cc1)C1CCN(CC1)c1ccc2n(n1)c(nn2)OC)C)C.c12c(cc(cc1)O)ccc(c2)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86991240,1869912-40-2,1869912402,"AZD5153 6-Hydroxy-2-naphthoic acid","AZD5153 6Hydroxy2naphthoic acid","AZD-5153 HNT salt","AZD5153 HNT salt",UNII-78VBM99SEV,UNII78VBM99SEV,"AZD-5153 6-hydroxy-2-nap
hthoic acid","AZD5153 6hydroxy2naphthoic acid",78VBM99SEV,"AZD5153 (6-Hydroxy-2-naphthoic acid)","AZD5153 (6Hydroxy2naphthoic acid)","1869912-40-2 (HNT salt)","1869912402 (HNT salt)",SCHEMBL17477281,B
CP20066,EX-A2548,EXA2548,s8344,CC,T3504}

> <pdid>
PD063497

> <targets>
{BD1-BRD4,FL-BRD4,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{118693658}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -4.0497    4.4250    0.0000 O   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5428    7.0227    0.0000 C   0  0
   -1.7883    8.3192    0.0000 C   0  0
   -0.2883    8.3139    0.0000 C   0  0
    0.4572    7.0123    0.0000 C   0  0
   -0.2973    5.7159    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18867

> <plate>
PLATE 008

> <well>
E11

> <supplier_cmpd_name>
D64131

> <ctcr_id>
11577

> <supplier_cmpd_id>
T1753

> <smiles>
COc1cc2c([nH]c(c2)C(=O)c2ccccc2)cc1

> <pd_targets>
{CYP2C9,CYP3A4,TUBB2B,TSHR,CYP1A2,KMT2A,MEN1,LEF}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Reader,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 3","P
eptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Metallo protease","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 1A","
Metallo protease MAE clan","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase"
,"Leishmania parasite growth and survival","Uptake and function of anthrax toxins",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite i
nfection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or 
N-dealkylated by CYP1A2","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBB}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{D-64131,D64131,74588-78-6,74588786,(5-methoxy-1H-indol-2-yl)-phenylmethanone,(5methoxy1Hindol2yl)phenylmethanone,(5-METHOXY-1H-INDOL-2-YL)PHENYLMETHANONE,(5METHOXY1HINDOL2YL)PHENYLMETHANONE,(5-Methox
y-1H-indol-2-yl)-phenyl-methanone,(5Methoxy1Hindol2yl)phenylmethanone,D-6413,D6413,CHEMBL140220,(5-Methoxy-1H-indol-2-yl)(phenyl)methanone,(5Methoxy1Hindol2yl)(phenyl)methanone,NCGC00025243-01,NCGC000
2524301,Tocris-1643,Tocris1643,5-methoxy-2-,5methoxy2,T1753}

> <pdid>
PD012572

> <targets>
{"Tubulin polymerization"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{3921152}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9008    5.2492    0.0000 O   0  0
   -2.6018    5.9994    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1010    3.7329    0.0000 C   0  0
   -7.7943    1.4876    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 O   0  0
   -6.4894   -0.7589    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20  7  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18868

> <plate>
PLATE 008

> <well>
E12

> <supplier_cmpd_name>
BI-7273

> <ctcr_id>
12490

> <supplier_cmpd_id>
T6783

> <smiles>
O=c1n(C)cc(c2cc(OC)c(CN(C)C)c(OC)c2)c2ccncc12

> <pd_targets>
{TGFBR1,BRD9,BRD7,ACVR1,CECR2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STK
R1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Chromatin modifying enzymes","Bromodomain-containing proteins","Receptor kinases","Enzymatic bromodomain-containing proteins","Non-enz
ymatic BRD containing proteins","TKL: Tyrosine kinase-like","Bromodomain kinase (BRDK) family","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by TGF-beta Receptor Complex 
in Cancer","Generic Transcription Pathway","Loss of Function of SMAD2/3 in Cancer","Transcriptional Regulation by TP53","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Regulation of TP53 Activity",
"Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I727,BI-7273,BI7273,1883429-21-7,1883429217,CHEMBL3823478,5SW,GTPL9146,SCHEMBL19869878,EX-A990,EXA990,BCP17545,BDBM50183448,MFCD30489736,s8179,ZINC575448880,CCG-268068,CCG268068,CS-5887,CS5887,HY-100
351,HY100351,J3.533.936A,A16068,Q27075221,T6783}

> <pdid>
PD049397

> <targets>
{BRD7,BRD9}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{118796358}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  3
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2  11   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18869

> <plate>
PLATE 008

> <well>
E13

> <supplier_cmpd_name>
BTB-1

> <ctcr_id>
11661

> <supplier_cmpd_id>
T4029

> <smiles>
O=S(=O)(c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIF18A}

> <broad_moa>
{"mitotic kinesin inhibitor"}

> <synonyms>
{TB,86030-08-2,86030082,4-Chloro-2-nitro-1-(phenylsulfonyl)benzene,4Chloro2nitro1(phenylsulfonyl)benzene,BTB-1,BTB1,1-(benzenesulfonyl)-4-chloro-2-nitrobenzene,1(benzenesulfonyl)4chloro2nitrobenzene,"
4-Chloro-2-nitrodiphenyl sulfone","4Chloro2nitrodiphenyl sulfone","BTB 1",NSC156750,4-Chloro-2-nitrodiphenylsulfone,4Chloro2nitrodiphenylsulfone,1-Benzenesulfonyl-4-chloro-2-nitro-benzene,1Benzenesulf
onyl4chloro2nitrobenzene,"NSC 156750",T4029}

> <pdid>
PD016479

> <targets>
{mitotic kinesin Kif18A,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{291461}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.6004    3.0073    0.0000 O   0  0
    3.8971    3.7613    0.0000 C   0  0
   -0.0041    7.5017    0.0000 C   0  0
    1.2955    8.2523    0.0000 N   0  0
    1.2963    9.7523    0.0000 C   0  0
    2.5945    7.5021    0.0000 C   0  0
   -2.6051    5.9945    0.0000 O   0  0
   -3.9019    5.2406    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 15 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18870

> <plate>
PLATE 008

> <well>
E14

> <supplier_cmpd_name>
BI-9564

> <ctcr_id>
12491

> <supplier_cmpd_id>
T6786

> <smiles>
Cn1cc(c2c(c1=O)cncc2)c1cc(c(cc1OC)CN(C)C)OC

> <pd_targets>
{BRD9,BRD7,ACVR1,CYP2D6,ACVR2B,TGFBR1,CECR2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,"Cytochrome P450",Bromodomain,"Protein Kinase","Cytochrome P450 family 2","TKL protein kinase group","Cytochrome P450 family 2D","TKL protein kinase STKR f
amily","Cytochrome P450 2D6","TKL protein kinase STKR1","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Catalytic receptors","Cytochrome P450","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Receptor
 kinases","CYP2 family: drug metabolising subset","Non-enzymatic BRD containing proteins","Bromodomain kinase (BRDK) family","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family
","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Developmental Biology",Disease,"RNA Polymerase II Transcription","Biological oxidations","Signaling by NODAL","Diseases of signal transduction by growth 
factor receptors and second messengers","Generic Transcription Pathway","Phase I - Functionalization of compounds","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer"
,"Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Loss of Function of SMAD2/3 in Cancer","Regulation of TP53 Activity",Xenobiotics,"SMAD2/3 Phosphorylation Motif Mu
tants in Cancer","Regulation of TP53 Activity through Acetylation","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I956,BI-9564,BI9564,1883429-22-8,1883429228,"BI 9564",CHEMBL3823101,5U6,GTPL8950,SCHEMBL19869872,BCP17135,EX-A1652,EXA1652,BDBM50183449,s8113,AKOS027470219,ZINC526061652,CCG-268067,CCG268067,CS-5888,
CS5888,AK685542,BP-25349,BP25349,BS-15735,BS15735,DS-001715,DS001715,HY-100352,HY100352,"BI-9564, >=97 (HPLC)","BI9564, >=97 (HPLC)",J3.600.898I,T6786}

> <pdid>
PD000024

> <targets>
{BRD9}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{117072549}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    9.2502   -0.6546    0.0000 Cl  0  0
   -6.5334   -1.6407    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 N   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    1.5008   -0.0031    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    3.7501   -1.3070    0.0000 C   0  0
    4.5002   -2.6060    0.0000 C   0  0
    6.0002   -2.6061    0.0000 C   0  0
    6.7502   -1.3070    0.0000 C   0  0
    6.0003   -0.0080    0.0000 C   0  0
    4.5003   -0.0080    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19  6  1  0
  6 20  1  0
 20  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18871

> <plate>
PLATE 008

> <well>
E15

> <supplier_cmpd_name>
Fenspiride hydrochloride

> <ctcr_id>
638

> <supplier_cmpd_id>
T0383

> <smiles>
Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1

> <pd_targets>
{KMT2A,NFO,MAPT,LMNA,CYP2D6,CHRM1,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor",Bromodomain,"Cytochrome P4
50 family 2","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamine receptor","Glycohormone receptor","Cytochrome P450 2D6","Acetylcholine 
receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","Acetylcholine rec
eptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction",Disease,"RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Biological
 oxidations","Signaling by GPCR","Infectious disease","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Phase I - Functionalization of compou
nds","GPCR ligand binding","Leishmania infection","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Cytochrome P450 - arran
ged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NM
DA receptor activation events","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NM
DARs","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformat
ion"}

> <broad_targets>
{}

> <broad_moa>
{bronchodilator}

> <synonyms>
{"Fenspiride hydrochloride","Fenspiride HCl",5053-08-7,5053087,"Fenspiride (Hydrochloride)","JP 428",NDR-5998A,NDR5998A,NAT-333,NAT333,"8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one hydrochlo
ride","8(2Phenylethyl)1oxa3,8diazaspiro(4.5)decan2one hydrochloride",UNII-832NBX878V,UNII832NBX878V,Decaspiride,"Fenspiride hydroch",T0383,1501021,Prestw-213,"FENSPIRIDE HYDROCHLORIDE"}

> <pdid>
PD009425

> <targets>
{}

> <classes>
{antiinflammatory,bronchodilator}

> <pubchem_cids>
{68626,118307188}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -3.9436    1.2730    0.0000 C   0  0
   -5.1841    2.1164    0.0000 C   0  0
   -6.5348    1.4639    0.0000 C   0  0
   -6.6450   -0.0321    0.0000 C   0  0
   -8.1010   -0.3896    0.0000 N   0  0
   -8.6680   -1.7783    0.0000 C   0  0
   -8.8911    0.8855    0.0000 N   0  0
   -7.9226    2.0309    0.0000 C   0  0
   -8.2801    3.4885    0.0000 C   0  0
   -9.6125    4.1383    0.0000 C   0  0
   -9.3854    5.6210    0.0000 N   0  0
  -10.4515    6.6763    0.0000 C   0  0
   -7.9051    5.8633    0.0000 N   0  0
   -7.2173    4.5302    0.0000 C   0  0
   -5.4046   -0.8755    0.0000 C   0  0
   -4.0540   -0.2230    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24  9  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18872

> <plate>
PLATE 008

> <well>
E16

> <supplier_cmpd_name>
CPI-637

> <ctcr_id>
11343

> <supplier_cmpd_id>
T6811

> <smiles>
O=C1Nc2cccc(c3cc4c(n(C)nc4c4cn(C)nc4)cc3)c2N[C@H](C)C1

> <pd_targets>
{BRD4,CREBBP,CECR2,BRD9,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","Regulation of TP53 Activity","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Regulation of TP53 Act
ivity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI63,CPI-637,CPI637,1884712-47-3,1884712473,CHEMBL3814752,SCHEMBL17673230,EX-A2386,EXA2386,BDBM50178219,s8190,ZINC575440970,CCG-268482,CCG268482,CS-5946,CS5946,BS-16173,BS16173,HY-100482,HY100482,Q27
456285,C(C@H)1NC2=C(NC(C1)=O)C=CC=C2C=1C=C2C(=NN(C2=CC=1)C)C=1C=NN(C=1)C,T6811}

> <pdid>
PD057507

> <targets>
{BRD4,CBP,EP300,Epigenetic Reader Domain,Histone Acetyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{121271792}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18873

> <plate>
PLATE 008

> <well>
E17

> <supplier_cmpd_name>
Pentoxifylline

> <ctcr_id>
2338

> <supplier_cmpd_id>
T0070

> <smiles>
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12

> <pd_targets>
{CHRM1,ACHE,LMNA,CHIT1,TSHR,IMPA1,CYP1A2,ADORA2B,PMP22,RXFP1,PDE4A,PDE4B,PDE4C,PDE4D,NFO,TNF,NFKB1,CHIB1,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7
B,PDE8A,PDE8B,PDE9A,ADORA2A,ADORA1,NT5E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Secreted protein","Other cytosolic protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Phosphodiester
ase,Phosphatase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Phosphodiesterase 4","Phosphodiesterase 1","Monoamine receptor","Glycohormone r
eceptor","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Phosphodiesterase 4A","Phosphodiesterase 1A","Acetylcholine receptor","
Cytochrome P450 1A1","Adenosine receptor","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover","Inositol phosphate turnover","Cytochrome P450","Adenosine turnover","Acetylcholine receptors (muscarinic)","Glycoprotein horm
one receptors","Inositol monophosphatase","CYP1 family","Adenosine receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Digestion and absorption",Disease,"Developmental Biology","Immune System","Signaling by GPCR","Metabolism of lipids",Mitotic,Digestion,"Infectious disea
se","Inositol phosphate metabolism","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system","GPCR ligand binding","Phospholipid metabolism","M Phase","Digestion of d
ietary carbohydrate","Leishmania infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","
Signaling by Interleukins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arran
ged by substrate type","Interleukin-10 signaling","Interleukin-1 family signaling","Cell recruitment (pro-inflammatory response)","Amine ligand-binding receptors","Synthesis of PC","Mitotic Anaphase",
"Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Interleukin-1 signaling","Nucleotide-like (purinergic) receptors","Purinergic signaling in leishmaniasis infection","M
uscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADRA2B,NT5E,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{pentoxifylline,Trental,6493-05-6,6493056,Oxpentifylline,Pentoxifyllin,Torental,Pentoxyphylline,Dimethyloxohexylxanthine,Pentoxiphyllium,Vazofirin,Pentoxiphylline,Rentylin,"3,7-Dimethyl-1-(5-oxohexyl)
xanthine","3,7Dimethyl1(5oxohexyl)xanthine","BL 191",Pentoxyphyllin,3,7-Dihydro-3,7Dihydro3,T0070,NSC637086,SAM001247011,1503611,Prestw-196,"NSC 637086",Pentoxifylline,CPD000035998,PENTOXIFYLLINE}

> <pdid>
PD000975

> <targets>
{Autophagy,HIV,Phosphodiesterase (PDE)}

> <classes>
{bronchodilator,PDE inhibitor,vasodilator,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4740}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0  1  0  0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.9015   -0.7475    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5952   -6.0101    0.0000 O   0  0
    2.5973   -7.5101    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  5 10  1  1
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19  2  1  0
 17 20  1  0
  1 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18874

> <plate>
PLATE 008

> <well>
E18

> <supplier_cmpd_name>
GSK6853

> <ctcr_id>
12492

> <supplier_cmpd_id>
T3311

> <smiles>
N(c1c(N2[C@@H](CNCC2)C)cc2n(C)c(=O)n(c2c1)C)C(=O)c1ccccc1OC

> <pd_targets>
{BRPF1,BRD1,BRD4,BRPF3}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein",Bromodomain,"PWWP domain"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Bromodomain-containing proteins","Chromatin modifying enzymes","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional Regulation by TP53","Potential 
therapeutics for SARS","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK6853,1910124-24-1,1910124241,GSK-6853,CHEMBL3828191,"GSK 6853",BCP18335,EX-A1080,EXA1080,BDBM50189403,MFCD30489734,s8265,AKOS032944954,ZINC575623806,CCG-268758,CCG268758,CS-5847,CS5847,BP-25354,BP
25354,BS-16390,BS16390,"GSK6853, >=98 (HPLC)",HY-100220,HY100220,A16330,Q27462469,LF1,T3311}

> <pdid>
PD053474

> <targets>
{BRPF1,BRPF2,BRPF3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{121232405}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8919   -5.2533    0.0000 C   0  0
    3.8895   -6.7533    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  3  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18875

> <plate>
PLATE 008

> <well>
E19

> <supplier_cmpd_name>
Olprinone

> <ctcr_id>
12493

> <supplier_cmpd_id>
T5033

> <smiles>
CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2

> <pd_targets>
{CHRM1,NFKB1,HPGD,HSD17B10,PMP22,BLM,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Unclassified protein","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 3","Monoamine receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,"Developmental Biology","DNA Repair","Signaling by GPCR","Cytokine Signaling in Immune system","Metabolism of lipids","Metabolism of amino acids and d
erivatives","Nervous system development","DNA Double-Strand Break Repair","GPCR ligand binding","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain 
amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Biosynthesis
 of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Amine ligand-binding receptors","Interleukin-1 signaling","Biosynthesis of D-series resolvins","HDR
 through Homologous Recombination (HRR)","Biosynthesis of maresins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Bios
ynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PDE3A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Olprinone,106730-54-5,106730545,"Olprinone (INN)",UNII-4Y8BMI9YGC,UNII4Y8BMI9YGC,4Y8BMI9YGC,"5-imidazo(1,2-a)pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile","5imidazo(1,2a)pyridin6yl6methyl2o
xo1Hpyridine3carbonitrile",SCHEMBL27661,CHEMBL1474900,DTXSID1048461,CHEBI:135019,BCP09781,3950AH,HY-14254A,HY14254A,s5539,ZINC38192538,1,2-D,2D,T5033}

> <pdid>
PD014534

> <targets>
{PDE3}

> <classes>
{Metabolism}

> <pubchem_cids>
{4593}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.1954   -3.3457    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.3882    2.1623    0.0000 C   0  0
    3.8746    1.9610    0.0000 C   0  0
    1.6774    3.4832    0.0000 N   0  0
    0.2015    3.2154    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -4.1456   -0.0216    0.0000 O   0  0
   -5.0999    2.3954    0.0000 N   0  0
   -6.4962    1.8451    0.0000 C   0  0
   -7.6722    2.7762    0.0000 C   0  0
   -9.0667    2.2234    0.0000 C   0  0
   -9.2851    0.7394    0.0000 C   0  0
  -10.6795    0.1865    0.0000 O   0  0
   -8.1091   -0.1918    0.0000 C   0  0
   -6.7147    0.3610    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.9046   -2.9463    0.0000 C   0  0
   -3.6237   -4.2627    0.0000 C   0  0
   -2.8432   -5.5436    0.0000 C   0  0
   -3.5623   -6.8600    0.0000 Cl  0  0
   -1.3436   -5.5082    0.0000 C   0  0
   -0.6245   -4.1918    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    1.0497   -4.2139    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 24 32  1  0
 32  4  2  0
 32 33  1  0
 33  2  2  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18876

> <plate>
PLATE 008

> <well>
E20

> <supplier_cmpd_name>
Birabresib

> <ctcr_id>
3404

> <supplier_cmpd_id>
T6032

> <smiles>
Cc1sc2n3c(C)nnc3C(CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C

> <pd_targets>
{BRD4,BRD2,BRD3,BRDT}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al regulation by RUNX3","RUNX3 regulates p14-ARF"}

> <broad_targets>
{BRD2,BRD3,BRD4}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{CHEMBL4127310,1983196-25-3,1983196253,Y-803,Y803,SCHEMBL16448101,HMS3653O16,HMS3750K13,BCP09079,BDBM50273482,NCGC00387876-03,NCGC0038787603,AK315361,DA-43324,DA43324,FT-0700258,FT0700258,SW220079-1,S
W2200791,"OTX015; OTX-015; OTX 015; MK-8628; MK 8628; MK8628","OTX015; OTX015; OTX 015; MK8628; MK 8628; MK8628",T6032,S7360,Birabresib,OTX015}

> <pdid>
PD012534

> <targets>
{BET}

> <classes>
{Epigenetics}

> <pubchem_cids>
{19704956}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 O   0  0
    3.8787   -9.7587    0.0000 C   0  0
    2.5784  -10.5065    0.0000 O   0  0
    5.1769  -10.5118    0.0000 O   0  0
    5.1748  -12.0126    0.0000 C   0  0
    6.4731  -12.7656    0.0000 C   0  0
    6.4732  -14.2657    0.0000 C   0  0
    7.7722  -15.0157    0.0000 C   0  0
    9.0713  -14.2657    0.0000 C   0  0
    9.0712  -12.7657    0.0000 C   0  0
    7.7722  -12.0157    0.0000 C   0  0
   10.3703  -12.0156    0.0000 Cl  0  0
    7.7722  -16.5157    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 27 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18877

> <plate>
PLATE 008

> <well>
E21

> <supplier_cmpd_name>
PF-8380

> <ctcr_id>
11773

> <supplier_cmpd_id>
T3631

> <smiles>
C1CN(CCN1CCC(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)OCc1cc(cc(c1)Cl)Cl

> <pd_targets>
{ENPP2,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","LPA synthesis","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{F838,PF-8380,PF8380,1144035-53-9,1144035539,"PF 8380",UNII-T582DIM5A4,UNIIT582DIM5A4,T582DIM5A4,CHEMBL3186509,6ZO,"Atx Inhibitor III",MLS006010144,C22H21Cl2N3O5,GTPL9142,SCHEMBL3054811,DTXSID50649524
,EX-A137,EXA137,HMS3740G07,BCP06651,BDBM50187693,MFCD20527274,s8218,ZINC59263715,AKOS0,T3631}

> <pdid>
PD012872

> <targets>
{Autotaxin,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25265312}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    6.3978    0.9402    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  5
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  6
 14 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 13  1  0
 29 30  2  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18878

> <plate>
PLATE 008

> <well>
E22

> <supplier_cmpd_name>
Sodium dehydrocholate

> <ctcr_id>
1156

> <supplier_cmpd_id>
T0516

> <smiles>
[Na+].C[C@H](CCC([O-])=O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL164694,SPECTRUM1500225,HMS501H20,HMS1920C18,HMS2091K10,CCG-40308,CCG40308,AKOS024387390,ST51040005,T0516,1500225,"Sodium dehydrocholate","SODIUM DEHYDROCHOLATE"}

> <pdid>

> <targets>
{}

> <classes>
{choleretic}

> <pubchem_cids>
{23682217}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.5427   -6.9048    0.0000 N   0  0
    6.0293   -6.7043    0.0000 C   0  0
    6.2980   -5.2286    0.0000 C   0  0
    3.8344   -8.2250    0.0000 C   0  0
    2.3351   -8.2713    0.0000 O   0  0
    4.6241   -9.5013    0.0000 C   0  0
    3.9146  -10.8238    0.0000 C   0  0
    4.7020  -12.1005    0.0000 C   0  0
    3.9902  -13.4208    0.0000 C   0  0
    2.4908  -13.4645    0.0000 C   0  0
    1.7033  -12.1879    0.0000 C   0  0
    2.4152  -10.8675    0.0000 C   0  0
    4.7782  -14.6981    0.0000 C   0  0
    6.2775  -14.6554    0.0000 F   0  0
    4.0659  -16.0183    0.0000 F   0  0
    5.5651  -15.9752    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18879

> <plate>
PLATE 008

> <well>
F3

> <supplier_cmpd_name>
GSK2606414

> <ctcr_id>
11586

> <supplier_cmpd_id>
T2614

> <smiles>
Cn1cc(c2c1ncnc2N)c1cc2c(cc1)N(CC2)C(=O)Cc1cc(ccc1)C(F)(F)F

> <pd_targets>
{MAP3K9,WNK2,AXL,RET,PTK6,KIT,CYP3A4,EIF2AK3,EIF2AK1,MERTK,RIPK1,YES1,NEK4,NTRK3,CYP2C19,CYP2C9,MAP4K5,MAP3K11,MAP3K10,CYP2D6,CYP1A2,CYP2C8,NTRK2,IKBKE,MYLK2,LCK,DDR2,AURKB,EIF2AK2,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","TK protein k
inase group","Cytochrome P450 family 3A","Cytochrome P450 family 2C","STE protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CAMK protein kinase group","TKL protein kinase 
MLK family","Other protein kinase Wnk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Cyt
ochrome P450 3A4","Other protein kinase PEK family","TKL protein kinase RIPK family","Other protein kinase NEK family","Tyrosine protein kinase Trk family","Cytochrome P450 2C19","Cytochrome P450 2C9"
,"STE protein kinase STE20 family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C8","CAMK protein kinase MLCK family","Tyrosine protein kinase DDR family","Other protein kinase AUR fa
mily","TKL protein kinase MLK subfamily","Other protein kinase PEK subfamily","Other protein kinase HRI","STE protein kinase KHS subfamily","Other protein kinase PKR"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine kinase-like","Other protein kinases","TK: Tyrosine kinase","STE20 family","Myosin Light Chain 
Kinase (MLCK) family","Mixed Lineage Kinase (MLK) family","Wnk family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","PEK family","Receptor interacting protein kinase (RIP
K) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","IKK family","Aurora kinase (Aur) family","MLK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recepto
r family","Type XIV RTKs: RET","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","PEK subfamily","Other PEK family kinases","Type VII RTKs: Neurotrophin receptor/Trk family","Type XV
I RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","Developmental Biology","Cell Cycle",Disease,Metabolism,"Metabolism of proteins","Cellular responses to external stimuli",Hemostasis,"Immune Syste
m","Extracellular matrix organization","Ion channel transport","Signaling by Receptor Tyrosine Kinases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors
 and second messengers","Metabolism of lipids","Unfolded Protein Response (UPR)","Cellular responses to stress","Cell surface interactions at the vascular wall","Innate Immune System","Infectious dise
ase","Biological oxidations","Non-integrin membrane-ECM interactions","Stimuli-sensing channels","Signaling by VEGF","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by KIT in disease
","Biosynthesis of specialized proresolving mediators (SPMs)","PERK regulates gene expression","Response of EIF2AK1 (HRI) to heme deficiency","Toll-like Receptor Cascades","Leishmania infection","Sign
aling by NTRKs","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","HIV Infection","M Phase","Influenza Infection","VEGFA-VEGFR2 Pathway","RET signaling","G1 Phase","Drug resistance
 of KIT mutants","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","Leishmania parasite growth and survival","Signaling by NTRK3 (TRKC)","Cytochrome P450 - arranged by substrate
 type","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","NS1 Mediated Effects on Host Pathways","Cyclin D associated events in
 G1","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","MyD88-independent TLR4 cascade","Anti-inflammatory response favouring Leishmania parasite infection","Activated NTRK3 signals through
 PI3K",Xenobiotics,"Signaling downstream of RAS mutants","Activation of TRKA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Inhibition of PKR","Signalli
ng to ERKs","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CY
P1A2","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Prolonged ERK activation eve
nts","IKK complex recruitment mediated by RIP1","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ARMS-mediated activation"}

> <broad_targets>
{EIF2AK3,MYLK2}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{GSK2606414,1337531-36-8,1337531368,"GSK 2606414",GSK-2606414,CHEMBL2171124,C24H20F3N5O,Tube501,SCHEMBL868254,AOB3888,EX-A340,EXA340,SYN1201,HMS3653O10,HMS3743C19,BCP06992,BDBM50396534,MFCD25976926,NS
C781627,s7307,ZINC95550949,AKOS024458496,CCG-269247,CCG269247,CS-1428,CS1428,EK-,EK,T2614}

> <pdid>
PD010356

> <targets>
{PERK,"eIF-2AK1 (HRI)","eIF-2AK2 (PKR)","eIF-2AK3 (PERK)"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{53469448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7897   -3.0041    0.0000 N   0  0
   -7.7876   -1.5032    0.0000 C   0  0
   -6.4873   -0.7555    0.0000 O   0  0
   -9.0858   -0.7502    0.0000 C   0  0
   -9.0859    0.7498    0.0000 C   0  0
  -10.3850    1.4998    0.0000 C   0  0
  -11.6840    0.7498    0.0000 C   0  0
  -12.9831    1.4998    0.0000 O   0  0
  -11.6840   -0.7502    0.0000 C   0  0
  -10.3850   -1.5002    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 18 29  2  0
 29 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18880

> <plate>
PLATE 008

> <well>
F4

> <supplier_cmpd_name>
ZM 336372

> <ctcr_id>
6033

> <supplier_cmpd_id>
T1851

> <smiles>
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2

> <pd_targets>
{ALOX15,KDM4E,MAPT,IMPA1,CYP3A4,MAPK14,RAF1,RORC,ALDH1A1,LEF,TP53,BRAF,LCK,HSD17B10,CYP1A2,MAPK11,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Oxidoreductase,Eraser,Hydrolase,"Cytochrome P450",Kinase,"Nuclear receptor",Protease,"Lysine demethylase","Cytochrome P4
50 family 3","Protein Kinase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","
TKL protein kinase group","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","TK protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 3A4","CMGC protein kinase MA
PK family","TKL protein kinase RAF family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Tyrosine protein kinase Src family","Cytochrome P450 1A1","CMGC protei
n kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Inositol phosphate turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","Nuclear hormone receptors",Lipoxyge
nases,"1.14.11.- Histone demethylases","Inositol monophosphatase","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","1F. Retinoic acid-related orphans","CYP1 family","Pr
ostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","p38 subfamily","RAF family","Non-receptor tyrosine kinases (nRTKs)","Src fam
ily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Metabolism of lipids","Transmission across Chemical Synapses","Inositol phos
phate metabolism","Innate Immune System","MAPK family signaling cascades","RNA Polymerase II Transcription","Biological oxidations","Infectious disease","Cell Cycle Checkpoints","Signaling by Receptor
 Tyrosine Kinases","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis 
of IP2",IP,"and Ins in the cytosol","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Generic Transcription Pathway","Phase I - Functionalization of compounds","Uptake and actions of bacterial to
xins","G1/S DNA Damage Checkpoints","Signaling by NTRKs","HIV Infection","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events
","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Transcriptional regulation by RUNX3","Ethanol oxidation","Uptake and function of anthrax toxins","p
53-Dependent G1/S DNA damage checkpoint","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor
 activation events","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Negative regulation of MAPK pathway","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1
 DNA Damage Response","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins a
nd resolvins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","MAP kinase activation","Negative feedback regulation of MAPK pathway","Stabilization of p53","Prolonged ERK
 activation events","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ N
uclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription f
actors"}

> <broad_targets>
{BRAF,LCK,MAPK14,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{"ZM 336372",208260-29-1,208260291,ZM336372,ZM-336372,3-(dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide,3(dimethylamino)N(3(4hydroxybenzamido)4methylphenyl)benzamide,N-(5-(3-Dimethy
laminobenzamido)-2-methylphenyl)-4-hydroxybenzamide,N(5(3Dimethylaminobenzamido)2methylphenyl)4hydroxybenzamide,CHEMBL186526,3-(dimethylamino)-N-(3-((4-hydroxybenzoyl)amino)-4-,3(dimethylamino)N(3((4h
ydroxybenzoyl)amino)4,T1851,1321,S2720,EI-298}

> <pdid>
PD010695

> <targets>
{Raf,cRAF}

> <classes>
{MAPK}

> <pubchem_cids>
{5730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -5.1639   -7.1162    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -0.7532    5.2861    0.0000 N   0  0
   -1.6366    6.4985    0.0000 C   0  0
    0.7459    5.2880    0.0000 C   0  0
    1.7480    6.4042    0.0000 N   0  0
    3.2157    6.0944    0.0000 C   0  0
    3.6813    4.6685    0.0000 N   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.1448    2.1264    0.0000 N   0  0
    1.2115    3.8621    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 20  1  0
 30 24  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18881

> <plate>
PLATE 008

> <well>
F5

> <supplier_cmpd_name>
GSK2656157

> <ctcr_id>
7881

> <supplier_cmpd_id>
T2654

> <smiles>
Cc1cccc(CC(=O)N2CCc3c(F)c(ccc23)c4cn(C)c5ncnc(N)c45)n1

> <pd_targets>
{EIF2AK1,EIF2AK3,CYP2C9,EIF2AK4,EIF2AK2,CYP3A4,RIPK1,MAP3K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","TKL protei
n kinase group","STE protein kinase group","Other protein kinase PEK family","Cytochrome P450 2C9","Cytochrome P450 3A4","TKL protein kinase RIPK family","STE protein kinase STE11 family","Other prote
in kinase HRI","Other protein kinase PEK subfamily","Other protein kinase GCN2 subfamily","Other protein kinase PKR","STE protein kinase MEKK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","Other protein kinases","TKL: Tyrosine kinase-like","STE11 family","PEK family","Receptor interacting protein kinase (RIPK) family","Other PEK family kinases","PEK subfamily","
GCN2 subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins",Metabolism,Disease,"Immune System","Cellular responses to stress","Unfolded Protein Response (UPR)","Biological oxidations","Infectio
us disease","Metabolism of lipids","Innate Immune System","Response of EIF2AK1 (HRI) to heme deficiency","PERK regulates gene expression","Phase I - Functionalization of compounds","Response of EIF2AK
4 (GCN2) to amino acid deficiency","Influenza Infection","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","NS1 M
ediated Effects on Host Pathways","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade",Xenobiotics,"Inhibition of PKR","Biosynthesis of maresins","MyD88-independent TLR4 cascade","
CYP2E1 reactions","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{}

> <broad_moa>
{"PERK inhibitor"}

> <synonyms>
{GSK2656157,1337532-29-2,1337532292,GSK-2656157,CHEMBL2441340,C23H21FN6O,SCHEMBL870782,"GSK 2656157",GTPL9544,"PERK inhibitor GSK2656157",EX-A439,EXA439,CHEBI:139047,HMS3652P16,HMS3747M09,HMS3868L13,A
OB87106,BCP09007,2448AH,BDBM50442166,MFCD27997885,s7033,ZINC961,T2654,S7033}

> <pdid>
PD012674

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53469059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.1812   -9.7838    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7553   -9.1697    0.0000 Br  0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18882

> <plate>
PLATE 008

> <well>
F6

> <supplier_cmpd_name>
GW5074

> <ctcr_id>
7258

> <supplier_cmpd_id>
T6525

> <smiles>
Oc1c(Br)cc(cc1Br)\C=C2/C(=O)Nc3ccc(I)cc23

> <pd_targets>
{REP,BRAF,RAF1,PIM2,MAPK3,MAP3K20,RECQL,MAPT,HIF1A,MAPK1,STAT6,RORC,CHRM1,HPGD,HBB,CYP2D6,PLK4,LMNA,ARAF,FTL,KMT2A,MEN1,HSD17B10,CYP2C19,FFP,ALOX15,APEX1,BRCA1,NFKB1,TSHR,BLM,PMP22,CYP2C9,USP2,DYRK4,R
IPK3,THRB,CYP3A4,PLK1,CSNK2A1,LEF,MYOC,POLB,GMNN,CYP1A2,KIF15,MTOR,LRRK2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","TKL protein kinase RAF family","CAMK protein kinase PIM family","CMGC pr
otein kinase MAPK family","CMGC protein kinase ERK1","Other cytosolic protein","Transcription factor","Membrane receptor","Secreted protein","Other nuclear protein","Unclassified protein","Epigenetic 
regulator","Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Reader,Oxidoreductase,Protease,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","C
ytochrome P450 family 2",Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily
 1 group F","Monoamine receptor","Cytochrome P450 family 2D","Other protein kinase group","Cytochrome P450 family 2C","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subf
amily 1 group A","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 family 1A","Atypical protein kinase group","TKL protein kinase MLK family","Nuclear hormone receptor subfamily
 1 group F member 3","Acetylcholine receptor","Cytochrome P450 2D6","Other protein kinase PLK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cysteine protease C19 family","CMGC protein kinase D
YRK family","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Other protein kinase CK2 family","Cysteine protease C1A family","Metallo protease M34 family","Cytochrome P45
0 1A1","Atypical protein kinase PIKK family","TKL protein kinase MLK subfamily","Atypical protein kinase FRAP subfamily","Aspartic protease","Aspartic protease AD clan","TKL protein kinase LRRK family
","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Anti-infective targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Viral protein targets","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein 
kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Coronavirus (CoV) proteins","TKL: Tyrosine kinase-like","PIM family","Mitogen-activated protein kinases (MAP kinases)","RAF family","ERK subfa
mily","Transcription factors","Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","STAT transcr
iption factors","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","CYP2 family: drug metabolising subset","2.1.1.43 Histone methyltransferases (HMTs)
",Lipoxygenases,"Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","1A. Thyroid hormone receptors","CYP3 family","CYP1 family",Atypical,"Other protein kinases","C19: Ubiquitin-specific pro
tease","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Mixed Lineage Kinase (MLK) family","Polo-like kin
ase (PLK) family","Dyrk1 subfamily","Receptor interacting protein kinase (RIPK) family","Casein kinase 2 (CK2) family","FRAP subfamily","MLK subfamily","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Infectious disease","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Innate Immune System","SARS-CoV Infections","Signaling by
 NTRKs","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","SARS-CoV-2 Infection","Signaling by NTRK1 (TRKA)","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-2 Genome Repli
cation and Transcription","Signalling to ERKs","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane","Replication of the SARS-CoV-2 genome","Prolonged ERK activation event
s","Negative feedback regulation of MAPK pathway","MAP kinase activation","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","N
euronal System","Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell Cycle","Vesicle-mediated transport","DNA Repair","Developmental Biology","Metabolism of prot
eins","Transmission across Chemical Synapses","Cellular responses to stress","RNA Polymerase II Transcription","Signaling by GPCR","Metabolism of lipids","Biological oxidations",Mitotic,"Diseases of s
ignal transduction by growth factor receptors and second messengers","Membrane Trafficking","Metabolism of amino acids and derivatives","Base Excision Repair","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Nervous system development","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","C
ytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","Phase I - Fun
ctionalization of compounds","Mitotic G2-G2/M phases","M Phase","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP 
sites)","Homology Directed Repair","Signaling by Interleukins","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination",SUMOylation,"Uptake and actions of bacterial toxi
ns","Mitotic G1 phase and G1/S transition","Intra-Golgi and retrograde Golgi-to-ER traffic","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-in
ducible Factor Alpha","STING mediated induction of host immune responses","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P4
50 - arranged by substrate type","G2/M Transition","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","Biosynthesis
 of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family
 signaling","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMOylate target proteins","Uptake and function of ant
hrax toxins","G1/S Transition","Golgi-to-ER retrograde transport","Post NMDA receptor activation events","STAT6-mediated induction of chemokines","RUNX3 Regulates Immune Response and Cell Migration","
Amine ligand-binding receptors","Biosynthesis of D-series resolvins",Xenobiotics,"Centrosome maturation","Mitotic Anaphase","Signaling downstream of RAS mutants","RUNX1 regulates genes involved in meg
akaryocyte differentiation and platelet function","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling",
"Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","Biosynthesis of maresins",
"Activation of the pre-replicative complex","COPI-dependent Golgi-to-ER retrograde traffic","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CYP2E1 reactions","Loss of p
roteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DNA Pairing and S
trand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","TRIF(TICAM1)-mediated TLR4 signa
ling","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of Nlp from mitotic centrosomes
","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1","Signa
ling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{NTRK1,RAF1}

> <broad_moa>
{"leucine rich repeat kinase inhibitor","RAF inhibitor"}

> <synonyms>
{"Raf1 Kinase Inhibitor I",gw5074,220904-83-6,220904836,"GW 5074",GW-5074,GW5074,UNII-B7W8RS1GG2,UNIIB7W8RS1GG2,B7W8RS1GG2,"(3Z)-3-((3,5-dibromo-4-hydroxyphenyl)methylidene)-5-iodo-1H-indol-2-one","(3
Z)3((3,5dibromo4hydroxyphenyl)methylidene)5iodo1Hindol2one","3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-dihydro-indol-2-one","3(3,5Dibromo4hydroxybenzylidene)5iodo1,3dihydroindol2one",CHEMBL7236
5,3,1381,S2872}

> <pdid>
PD002729

> <targets>
{Raf}

> <classes>
{}

> <pubchem_cids>
{5924208}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 53  0  0  0  0            999 V2000
    6.4396   -9.0101    0.0000 C   0  0
    4.9576   -8.7783    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 C   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4258   -9.2595    0.0000 C   0  0
   -1.9086   -9.0334    0.0000 O   0  0
    0.1197  -10.6577    0.0000 N   0  0
   -0.8155  -11.8305    0.0000 C   0  0
   -0.2675  -13.2268    0.0000 C   0  0
    1.2158  -13.4504    0.0000 C   0  0
    2.1510  -12.2776    0.0000 C   0  0
    1.6030  -10.8813    0.0000 C   0  0
    1.7640  -14.8474    0.0000 N   0  0
    0.8307  -16.0217    0.0000 C   0  0
    1.3809  -17.4172    0.0000 C   0  0
    2.8645  -17.6384    0.0000 N   0  0
    3.4148  -19.0338    0.0000 C   0  0
    3.7979  -16.4641    0.0000 C   0  0
    3.2477  -15.0687    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 21 27  1  0
 27 10  1  0
 27 28  2  0
 28  7  1  0
  5 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18883

> <plate>
PLATE 008

> <well>
F7

> <supplier_cmpd_name>
XMD17-109

> <ctcr_id>
11406

> <supplier_cmpd_id>
T1842

> <smiles>
CCOc1c(Nc2ncc3n(C)c(=O)c4ccccc4n(C4CCCC4)c3n2)ccc(c1)C(=O)N1CCC(CC1)N1CCN(C)CC1

> <pd_targets>
{MAPK7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAPK7}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{MD1710,XMD17-109,XMD17109,1435488-37-1,1435488371,CHEMBL2381340,GTPL9406,SCHEMBL16065687,AOB87761,BCP09844,EX-A2184,EXA2184,BDBM50434070,s7334,ZINC96270216,AKOS025147359,ACN-043338,ACN043338,CCG-2703
11,CCG270311,CS-1436,CS1436,SB19431,"compound 26 (PMID: 24239623)",NCGC00378965-03,NCGC0037896503,BS-15121,BS15121,HY-1566,HY1566,T1842}

> <pdid>
PD012642

> <targets>
{"MAPK Family",ERK5}

> <classes>
{MAPK}

> <pubchem_cids>
{71604307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7591    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -9.0875    3.7680    0.0000 Cl  0  0
    2.6003    1.4978    0.0000 N   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2007    1.4910    0.0000 C   0  0
    6.4972    0.7365    0.0000 C   0  0
    6.4920   -0.7635    0.0000 C   0  0
    5.1904   -1.5090    0.0000 C   0  0
    3.8939   -0.7546    0.0000 N   0  0
    5.2059    2.9917    0.0000 C   0  0
    3.9107    3.7484    0.0000 C   0  0
    3.9183    5.2483    0.0000 C   0  0
    5.2211    5.9918    0.0000 N   0  0
    6.5163    5.2352    0.0000 C   0  0
    6.5087    3.7352    0.0000 N   0  0
    2.4949    5.7191    0.0000 N   0  0
    1.6071    4.5100    0.0000 C   0  0
    2.4826    3.2920    0.0000 N   0  0
   11.5163    2.2414    0.0000 Cl  0  0
    9.0163    2.2414    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18884

> <plate>
PLATE 008

> <well>
F8

> <supplier_cmpd_name>
B-Raf inhibitor 1 dihydrochloride

> <ctcr_id>
12494

> <supplier_cmpd_id>
T4167

> <smiles>
Cc1c(c2c(cc1)c(ncc2)Nc1ccc(cc1)Cl)Nc1c(cccn1)c1c2c(ncn1)nc[nH]2.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{19138519,1191385-19-9,1191385199,"B-Raf inhibitor 1 dihydrochloride","BRaf inhibitor 1 dihydrochloride","B-Raf inhibitor 1 (dihydrochloride)","BRaf inhibitor 1 (dihydrochloride)",HUN85199,"1191385-19
-9 (HCl)","1191385199 (HCl)",C26H19ClN8.2ClH,SCHEMBL19873386,BCP29713,EX-A1897,EXA1897,3900AH,HY-14177A,HY14177A,MFCD18782676,s6660,SB12626,AS-51337,AS51337,"B-Raf inhibitor 1 (Co","BRaf inhibitor 1 (
Co",T4167}

> <pdid>

> <targets>
{B-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{44247765}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 O   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0  2  0  0  0
   -7.7922   -3.0110    0.0000 C   0  0
   -7.7951   -1.5110    0.0000 O   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7822   -6.0172    0.0000 C   0  0
   -7.7746   -7.5172    0.0000 C   0  0
   -6.4718   -8.2606    0.0000 C   0  0
   -5.1766   -7.5040    0.0000 C   0  0
   -5.1842   -6.0041    0.0000 C   0  0
   -6.4643   -9.7606    0.0000 Cl  0  0
   -9.0699   -8.2737    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 26 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18885

> <plate>
PLATE 008

> <well>
F9

> <supplier_cmpd_name>
Ravoxertinib

> <ctcr_id>
12495

> <supplier_cmpd_id>
T6511

> <smiles>
Cn1c(ccn1)Nc1nccc(n1)c1cc(=O)n(cc1)[C@H](CO)c1cc(c(cc1)Cl)F

> <pd_targets>
{MAPK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAPK1,MAPK3}

> <broad_moa>
{"ERK1 and ERK2 phosphorylation inhibitor"}

> <synonyms>
{Ravoxertinib,GDC-0994,GDC0994,1453848-26-4,1453848264,UNII-R6AXV96CRH,UNIIR6AXV96CRH,R6AXV96CRH,RG-7842,RG7842,6QB,"Ravoxertinib (INN)","Ravoxertinib (USAN)","Ravoxertinib (USAN/INN)","Ravoxertinib (
USAN:INN)",GTPL9229,CHEMBL3544964,SCHEMBL15245531,BDBM120095,AOB87103,BCP096,T6511}

> <pdid>
PD021570

> <targets>
{ERK,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{71727581}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -6.7828   -6.3500    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 C   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 N   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18886

> <plate>
PLATE 008

> <well>
F10

> <supplier_cmpd_name>
L-779450

> <ctcr_id>
11453

> <supplier_cmpd_id>
T1953

> <smiles>
Oc1c(Cl)ccc(c1)c1c([nH]c(n1)c1ccccc1)c1ccncc1

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{77945,303727-31-3,303727313,L-779450,L779450,2-chloro-5-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5(pyridin4yl)1Himidazol4yl)phenol,"L-779,450","L779,450",2-chloro-5-(2-pheny
l-5-pyridin-4-yl-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5pyridin4yl1Himidazol4yl)phenol,CHEMBL373011,2-Chloro-5-(2-phenyl-5-(4-pyridinyl)-1H-imidazol-4-yl)phenol,2Chloro5(2phenyl5(4pyridinyl)1Himidaz
ol4yl)phenol,C20H14ClN,T1953}

> <pdid>
PD012811

> <targets>
{Raf,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{9950176}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18887

> <plate>
PLATE 008

> <well>
F11

> <supplier_cmpd_name>
trans-Zeatin

> <ctcr_id>
12496

> <supplier_cmpd_id>
TMS2181

> <smiles>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RANSZEATI,13114-27-7,13114277,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-","2Buten1ol, 2methyl4(1Hpurin6ylamino)",6-(4-Hydroxy-3-methylbut-2-enylamino)purine,6(4Hydroxy3methylbut2enylamino)purine
,(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,(Z)2methyl4(7Hpurin6ylamino)but2en1ol,2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,2methyl4(7Hpurin6ylamino)but2en1ol,131140-27-7,131140277,AKOS030228
159,MCULE-7761672825,MCULE7761672825,M,TMS2181,TMS2179,trans-Zeatin,Zeatin}

> <pdid>
PD087002

> <targets>
{ERK,MEK,Endogenous Metabolite}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt,Metabolic Enzyme/Protease}

> <pubchem_cids>
{15419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   11.3674  -11.3569    0.0000 C   0  0
   10.6553  -10.0368    0.0000 N   0  0
   11.4429   -8.7602    0.0000 C   0  0
    9.1551   -9.9924    0.0000 C   0  0
    8.4426   -8.6715    0.0000 C   0  0
    6.9424   -8.6271    0.0000 O   0  0
    6.2299   -7.3062    0.0000 C   0  0
    4.7306   -7.2597    0.0000 C   0  0
    4.0212   -5.9381    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.3104   -4.7094    0.0000 C   0  0
    7.0198   -6.0310    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  3
 24 25  1  0
 20 26  2  0
 26 16  1  0
 15 27  2  0
 27 28  1  0
 28 13  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18888

> <plate>
PLATE 008

> <well>
F12

> <supplier_cmpd_name>
SB590885

> <ctcr_id>
659

> <supplier_cmpd_id>
T2295

> <smiles>
CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccc4c(CCC4=NO)c3)c(n2)c5ccncc5

> <pd_targets>
{BRAF,RAF1,RIPK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family","TKL protein kinase RIPK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Innate Immune System","Signaling by NTRKs","MAPK1/MAPK3 signaling","Toll-like Receptor
 Cascades","Signaling by NTRK1 (TRKA)","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Cascade","Signalling to ERKs","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma memb
rane","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","MAP kinase activation","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{405554-55-4,405554554,UNII-ISE5ATW631,UNIIISE5ATW631,SB-590885,SB590885,ISE5ATW631,CHEMBL1891617,C27H27N5O2,SB-590885-AAD,SB590885AAD,GTPL9389,SYN1077,CHEBI:131880,HMS3244C05,HMS3244C06,HMS3244D05,HM
S3265I03,HMS3265I04,HMS3265J03,HMS3265J04,HMS3655F12,BCP01889,AKOS024457220,ZINC1107870,SY-SB-590885,S2220}

> <pdid>
PD010819

> <targets>
{B-Raf,Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{135564599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.1894   -6.0109    0.0000 N   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    2.1578    3.7735    0.0000 C   0  0
    2.7474    2.4081    0.0000 C   0  0
    4.2391    2.5658    0.0000 N   0  0
    4.5496    4.0325    0.0000 C   0  0
    3.2501    4.7817    0.0000 C   0  0
    3.2491    6.2817    0.0000 C   0  0
    4.5477    7.0325    0.0000 C   0  0
    5.8472    6.2833    0.0000 C   0  0
    5.8482    4.7833    0.0000 C   0  0
    4.5498    8.5333    0.0000 O   0  0
    5.8495    9.2823    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 14  2  0
 31 32  1  0
 32 33  2  0
 33 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18889

> <plate>
PLATE 008

> <well>
F13

> <supplier_cmpd_name>
DEL-22379

> <ctcr_id>
11974

> <supplier_cmpd_id>
T6818

> <smiles>
N1(CCCCC1)CCC(=O)Nc1cc2/C(=C\c3c[nH]c4c3cc(cc4)OC)/C(=O)Nc2cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EL2237,DEL-22379,DEL22379,181223-80-3,181223803,SCHEMBL6266403,SCHEMBL8428761,ZINC838770,AC-29889,AC29889,AS-56081,AS56081,T6818}

> <pdid>
PD021514

> <targets>
{ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{67583183}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.5022    3.7419    0.0000 N   0  3
   -6.5045    5.2419    0.0000 O   0  0
   -5.2019    2.9942    0.0000 O   0  5
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 F   0  0
  -11.6978    5.2390    0.0000 F   0  0
  -12.9970    4.4896    0.0000 F   0  0
   -9.1025   -0.7622    0.0000 N   0  3
  -10.4026   -1.5103    0.0000 O   0  0
   -7.8048   -1.5144    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
  6 28  1  0
 28 29  2  0
 29  2  1  0
M  CHG  4  18   1  20  -1  25   1  27  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18890

> <plate>
PLATE 008

> <well>
F14

> <supplier_cmpd_name>
Kobe0065

> <ctcr_id>
11465

> <supplier_cmpd_id>
T1876

> <smiles>
Cc1c(Cl)cc(NC(=S)NNc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kobe0065,436133-68-5,436133685,"Kobe 0065",Kobe-0065,C15H11ClF3N5O4S,Kabe-0065,Kabe0065,SCHEMBL15443888,AOB4259,EX-A370,EXA370,"Kobe 0065; Kobe-0065","Kobe 0065; Kobe0065",SYN5190,BCP28010,3766AH,MFC
D04109603,s8303,ZINC12339777,AKOS025405248,CCG-269230,CCG269230,MCULE-1454225223,MCULE1454225223,AK175816,AS-16550,AS16550,DA-334,DA334,T1876}

> <pdid>
PD012541

> <targets>
{Ras-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{3827663}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 N   0  0
    4.6857    4.2627    0.0000 C   0  0
    6.1123    4.7263    0.0000 C   0  0
    7.2270    3.7227    0.0000 O   0  0
    6.9152    2.2554    0.0000 C   0  0
    5.4887    1.7919    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 S   0  0
   -3.1750   -1.0316    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -4.6023   -1.4954    0.0000 C   0  0
   -5.0215   -2.9305    0.0000 C   0  0
   -6.4789   -3.2854    0.0000 C   0  0
   -7.5149   -2.2006    0.0000 N   0  0
   -7.0935   -0.7610    0.0000 C   0  0
   -8.1279    0.3264    0.0000 N   0  0
   -7.7043    1.7662    0.0000 C   0  0
   -6.2964    2.2456    0.0000 C   0  0
   -6.3353    3.7451    0.0000 C   0  0
   -7.7734    4.1715    0.0000 N   0  0
   -8.6233    2.9355    0.0000 N   0  0
  -10.1225    2.8877    0.0000 C   0  0
   -5.6361   -0.4062    0.0000 N   0  0
    2.2393   -0.8534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 29 30  1  0
 23 31  2  0
 31 19  1  0
  2 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18891

> <plate>
PLATE 008

> <well>
F15

> <supplier_cmpd_name>
LY3214996

> <ctcr_id>
12498

> <supplier_cmpd_id>
T4091

> <smiles>
CC1(N(CCN2CCOCC2)C(=O)c2c1sc(c2)c1ccnc(Nc2ccnn2C)n1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ERK inhibitor"}

> <synonyms>
{LY3214996,1951483-29-6,1951483296,LY-3214996,GTPL9975,SCHEMBL17837273,BCP19982,EX-A2560,EXA2560,NSC803410,s8534,CCG-269274,CCG269274,CS-6974,CS6974,NSC-803410,AK689304,BS-15775,BS15775,HY-101494,HY10
1494,"LY 3214996",A16843,CC1(N(C(C2=C1SC(=C2)C1=NC(=NC=C1)NC1=CC=NN1C)=O)CCN1CCOCC1)C,KE8,T4091}

> <pdid>
PD064929

> <targets>
{ERK1,ERK2,ERK}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{121408882}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 S   0  0
    2.6078   -5.9988    0.0000 N   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9100   -8.2497    0.0000 C   0  0
    3.9100   -9.7497    0.0000 C   0  0
    2.6110  -10.4997    0.0000 C   0  0
    2.6110  -11.9997    0.0000 F   0  0
    1.3119   -9.7497    0.0000 C   0  0
    1.3119   -8.2497    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  3
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  5
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  4   1  -1   2   1  22   1  24  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18892

> <plate>
PLATE 008

> <well>
F16

> <supplier_cmpd_name>
Kobe2602

> <ctcr_id>
11466

> <supplier_cmpd_id>
T1892

> <smiles>
[O-][N+](=O)c1cc(cc(c1NNC(=S)Nc1ccc(F)cc1)[N+](=O)[O-])C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{kobe2602,454453-49-7,454453497,kobe-2602,"1-(2,6-dinitro-4-(trifluoromethyl)anilino)-3-(4-fluorophenyl)thiourea","1(2,6dinitro4(trifluoromethyl)anilino)3(4fluorophenyl)thiourea","3-((2,6-dinitro-4-(t
rifluoromethyl)phenyl)amino)-1-(4-fluorophenyl)thiourea","3((2,6dinitro4(trifluoromethyl)phenyl)amino)1(4fluorophenyl)thiourea","Kobe 2602",SCHEMBL15443887,AOB4258,EX-A369,EXA369,BCP09425,MFCD04109605
,T1892,Kobe2602}

> <pdid>
PD012540

> <targets>
{Ras-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{3827738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    5.2153   -5.9916    0.0000 C   0  0
    3.9139   -5.2457    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    2.6175   -6.0002    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18893

> <plate>
PLATE 008

> <well>
F17

> <supplier_cmpd_name>
Dimethylacrylshikonin

> <ctcr_id>
12499

> <supplier_cmpd_id>
T3S2344

> <smiles>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

> <pd_targets>
{NA,TOP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dmask,"Arnebin 1",24502-79-2,24502792,NSC140377,5162-01-6,5162016,"(beta,beta-Dimethylacryl)shikonin","(beta,betaDimethylacryl)shikonin","Beta, beta-dimethylacrylshikonin","Beta, betadimethylacrylshi
konin",Arnebin,"Arnebin I","Alkanin b,b-dimethylacrylate","Alkanin b,bdimethylacrylate","Alkanin,.beta.-dimethylacrylate","Alkanin,.beta.dimethylacrylate",SCHEMBL4279672,CHEMBL2002642,T4586,T3S2344,"b
eta, beta-dimethylacrylshikonin",Dimethylacrylshikonin}

> <pdid>
PD098837

> <targets>
{ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{32465}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    6.9144   -6.1912    0.0000 O   0  0
    6.3037   -4.8211    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  3
 15 16  1  0
 11 17  2  0
 17  7  1  0
  6 18  1  0
 18 19  2  0
 19  4  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18894

> <plate>
PLATE 008

> <well>
F18

> <supplier_cmpd_name>
GDC-0879

> <ctcr_id>
1998

> <supplier_cmpd_id>
T6320

> <smiles>
OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4ccncc4

> <pd_targets>
{BRAF,TGFBR1,TNIK,MAP4K4,STK10,CSNK1E,JAK1,ABL1,CIT,MAP3K19,MAP2K5,CSNK1D,ACVR1B,RAF1,MINK1,SLK,MAPK10,RIPK2,RIOK2,BMPR1B,ERBB3,MAPK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","STE protein kinase group","CK1 protein kinase group","TK protein kinase group","AGC protein kinase group","CMGC protein kinase group","Atypi
cal protein kinase group","TKL protein kinase RAF family","TKL protein kinase STKR family","STE protein kinase STE20 family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","Tyro
sine protein kinase Abl family","AGC protein kinase DMPK family","STE protein kinase STE11 family","STE protein kinase STE7 family","CMGC protein kinase MAPK family","TKL protein kinase RIPK family","
Atypical protein kinase RIO family","Tyrosine protein kinase EGFR family","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","AGC protein 
kinase CRIK subfamily","CMGC protein kinase JNK subfamily","Atypical protein kinase RIO2 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG
,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TKL: Tyrosine kinase-like","STE20 family","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","DMPK family","STE7 family","Mi
togen-activated protein kinases (MAP kinases)","RIO family","RAF family","Receptor serine/threonine kinase (RSTK) family","MSN subfamily","SLK subfamily","Non-receptor tyrosine kinases (nRTKs)","Other
 DMPK family kinases","STE20 subfamily","JNK subfamily","Receptor interacting protein kinase (RIPK) family","RIO2 subfamily","Receptor tyrosine kinases (RTKs)","Type I receptor serine/threonine kinase
s","Janus kinase (JakA) family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Metabolism of RNA","Signaling by Receptor Tyrosine Kinases","Diseases of s
ignal transduction by growth factor receptors and second messengers","Cellular responses to stress","Innate Immune System",Mitotic,"Cytokine Signaling in Immune system","Infectious disease","Signaling
 by Rho GTPases","Signaling by NODAL","MAPK family signaling cascades","rRNA processing","Signaling by TGFB family members","Intracellular signaling by second messengers","Signaling by NTRKs","Signali
ng by TGF-beta Receptor Complex in Cancer","Cellular Senescence","Neutrophil degranulation","Mitotic G2-G2/M phases","Interferon Signaling","Leishmania infection","RHO GTPase Effectors","Regulation of
 signaling by NODAL","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","rRNA processing in the nucleus and cytosol","Signaling by BMP","PIP3 activates AKT signaling","Signaling by NTRK1 (TRKA)","L
oss of Function of SMAD2/3 in Cancer","Oxidative Stress Induced Senescence","G2/M Transition","Antiviral mechanism by IFN-stimulated genes","Parasite infection","RHO GTPases activate CIT","RAF/MAP kin
ase cascade","Toll Like Receptor 5 (TLR5) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Negative regulation of the PI3K/AKT network","Signalling to ERKs","SMAD2/3 Phosphory
lation Motif Mutants in Cancer","Centrosome maturation","ISG15 antiviral mechanism","Leishmania phagocytosis","Signalling to ERK5","Negative regulation of MAPK pathway","MyD88 cascade initiated on pla
sma membrane",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Prolonged ERK activation events","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediate
d phagocytosis","Negative feedback regulation of MAPK pathway","MAP kinase activation","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP k
inases","activated TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{DC087,GDC-0879,GDC0879,905281-76-7,905281767,"GDC 0879",CHEMBL2139930,HMS3295O17,HMS3654K21,BCP02896,AKOS030231604,NCGC00263179-01,NCGC0026317901,SW219204-1,SW2192041,Q27163282,T6320,S1104}

> <pdid>
PD003230

> <targets>
{B-Raf,Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{57519545}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    0.7500   -1.0323    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0  2  0  0  0
   -1.9623    2.7008    0.0000 O   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -3.8530    0.8102    0.0000 C   0  0
   -5.0359    1.7245    0.0000 C   0  0
   -6.4234    1.1545    0.0000 C   0  0
   -6.6235   -0.3321    0.0000 C   0  0
   -5.4362   -1.2487    0.0000 C   0  0
   -4.0487   -0.6787    0.0000 C   0  0
   -5.6334   -2.7365    0.0000 O   0  0
   -4.4447   -3.6515    0.0000 C   0  0
   -8.0106   -0.9052    0.0000 O   0  0
   -8.2087   -2.3921    0.0000 C   0  0
   -7.6095    2.0741    0.0000 O   0  0
   -7.4072    3.5604    0.0000 C   0  0
    2.6408    0.8581    0.0000 C   0  0
    3.0599    2.2932    0.0000 C   0  0
    4.5174    2.6480    0.0000 C   0  0
    5.5534    1.5633    0.0000 C   0  0
    5.1320    0.1237    0.0000 C   0  0
    3.6746   -0.2312    0.0000 C   0  0
    7.0124    1.9154    0.0000 O   0  0
    8.0469    0.8292    0.0000 C   0  0
    4.9360    4.0893    0.0000 O   0  0
    3.8984    5.1725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  6
  6  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  2 21  1  1
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18895

> <plate>
PLATE 008

> <well>
F19

> <supplier_cmpd_name>
magnolin

> <ctcr_id>
12500

> <supplier_cmpd_id>
T3857

> <smiles>
O1[C@@H]([C@@H]2[C@H](C1)[C@H](OC2)c1cc(c(c(c1)OC)OC)OC)c1cc(c(cc1)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Magnolin,31008-18-1,31008181,(+)-magnolin,(+)magnolin,CHEMBL519926,SCHEMBL18013408,DTXSID10953134,HY-N1374,HYN1374,ZINC6018659,MFCD07783722,s9102,AKOS015896749,CCG-268841,CCG268841,CS-6942,CS6942,AS-
74802,AS74802,W1859,008M181,Q-100391,Q100391,1-(3,1(3,4-dimethoxyphenyl)-4-(3,4dimethoxyphenyl)4(3,4,5-trimethoxyphenyl)perhydrofuro(,5trimethoxyphenyl)perhydrofuro(,T3857,magnolin}

> <pdid>
PD065192

> <targets>
{ERK1/2,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{169234}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 18  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18896

> <plate>
PLATE 008

> <well>
F20

> <supplier_cmpd_name>
PLX4720

> <ctcr_id>
2026

> <supplier_cmpd_id>
T2473

> <smiles>
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23

> <pd_targets>
{FRK,ABL1,HIPK3,SLK,TNIK,FGFR1,SRMS,STK16,MINK1,DDR1,FLT1,KDR,LIMK1,AURKC,FES,BRAF,FYN,RAF1,KIT,EIF2AK4,NEK2,DDR2,MYLK4,ACVR2B,CAMK1,LCK,LIMK2,ABL2,PLK4,LYN,TGFBR2,CLK2,PTK6,AURKA,PTK2,OXSR1,MAP2K5,CS
F1R,PI4KB,CDK19,STK36,FGFR2,BMPR1B,PDGFRB,MAP2K4,FLT3,EPHB6,DCLK1,RIPK1,SIK1,HIPK4,MAP2K1,TNK2,CSNK1G2,PDGFRA,CLK1,FGR,SRC,YES1,SIK2,DYRK2,CSK,CDPK1,MAP3K20,HIPK1,RIOK2,HIPK2,SGK3,CDK8,AURKB,MAP2K2,TE
SK1,DCLK3,BLK,RIPK2,NEK11,PIR,PAK1,MAP4K5,MAP4K4,HCK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,Oxidoreductase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL pro
tein kinase group","CAMK protein kinase group","CK1 protein kinase group","Atypical protein kinase group","AGC protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl f
amily","CMGC protein kinase DYRK family","STE protein kinase STE20 family","Tyrosine protein kinase FGFR family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","Tyrosine protei
n kinase VEGFR family","TKL protein kinase LISK family","Other protein kinase AUR family","Tyrosine protein kinase Fer family","TKL protein kinase RAF family","Tyrosine protein kinase PDGFR family","O
ther protein kinase PEK family","Other protein kinase NEK family","CAMK protein kinase MLCK family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase PLK family
","CMGC protein kinase CLK family","Tyrosine protein kinase Fak family","STE protein kinase STE7 family","CMGC protein kinase CDK family","Other protein kinase ULK family","CAMK protein kinase DCAMK1 
family","TKL protein kinase RIPK family","Tyrosine protein kinase Ack family","CK1 protein kinase CK1 family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Atypical protein kin
ase RIO family","AGC protein kinase SGK family","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","Tyrosine protein kinase Srm","TKL protein ki
nase LIMK subfamily","Tyrosine protein kinase SrcA","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase CDK8 subfa
mily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase RIO2 subfamily","
TKL protein kinase TESK subfamily","Other protein kinase Nek11","STE protein kinase PAKA subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","Dual-specificity tyrosine
-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","CLK family","STE7 fami
ly","1-phosphatidylinositol 4-kinase family","Cyclin-dependent kinase (CDK) family","DCAMKL family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","RIO family","SGK family","Non-receptor ty
rosine kinases (nRTKs)","HIPK subfamily","SLK subfamily","MSN subfamily","Receptor tyrosine kinases (RTKs)","NAK family","LIM domain kinase (LISK) family","Aurora kinase (Aur) family","RAF family","PE
K family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Polo-like kinase (PLK) family","FRAY subfamily","CDK8 subfamily","Unc-51-like 
kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","Dyrk2 subfamily","Mixed Lineage Kinase (MLK) family","RIO2 subfamily","PAKA subfamily","KHS subfamily","Src fa
mily","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","LIMK subfamily","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","GCN2 subfamily","Type II receptor serine/threonine kinases","Fak family","Type I receptor serine/threonine kina
ses","Type XIII RTKs: Ephrin receptor family","Ack family","Csk family","MLK subfamily","TESK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli","Extracellular matrix organization","Developmental Biology","Cell Cycle","Neuronal System","Gene expression (Transcription)",Met
abolism,"Immune System","Circadian Clock","Metabolism of RNA","Transport of small molecules","Cell-Cell communication","Digestion and absorption","Intracellular signaling by second messengers","Infect
ious disease","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM 
interactions","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades",Mitotic,"Signaling by NODAL","Transmission across Chemical Synapses","RNA Polymeras
e II Transcription","Metabolism of lipids","Signaling by TGFB family members","Innate Immune System","rRNA processing","Ion channel transport","Cell junction organization",Digestion,"PIP3 activates AK
T signaling","Leishmania infection","Cellular Senescence","Signaling by FGFR in disease","Signaling by PTK6","Signaling by VEGF","Axon guidance","Signaling by NTRKs","HIV Infection","MAPK1/MAPK3 signa
ling","Signaling by KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Regulation of mitotic cell cycle","Regulation of signaling by NODAL","Neurotransmitter receptors and postsyna
ptic signal transmission","Mitotic G2-G2/M phases","Signaling by TGF-beta Receptor Complex in Cancer","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","
Regulation of lipid metabolism by PPARalpha","Signaling by BMP","Toll-like Receptor Cascades","Signaling by Insulin receptor","Sphingolipid metabolism","Signaling by PDGFR in disease","Oncogenic MAPK 
signaling","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Signaling by NOTCH1 in Cancer","M Phase","Cell-extracellular matrix interactions","PTEN Regulation","Parasite infect
ion","Oxidative Stress Induced Senescence","Signaling by FGFR1 in disease","PTK6 Down-Regulation","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Signaling by NTR
K1 (TRKA)","Host Interactions of HIV factors","RAF/MAP kinase cascade","Drug resistance of KIT mutants","APC/C-mediated degradation of cell cycle proteins","Activation of NMDA receptors and postsynapt
ic events","Signaling by ROBO receptors","G2/M Transition","Leishmania parasite growth and survival","Loss of Function of SMAD2/3 in Cancer","G1 Phase","Transcriptional Regulation by TP53","Transcript
ional Regulation by VENTX","PI Metabolism","PPARA activates gene expression","Signaling by FGFR2 in disease","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Insuli
n receptor signalling cascade","EPH-Ephrin signaling","Toll Like Receptor 4 (TLR4) Cascade","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Signaling by RAS mutants","Major pat
hway of rRNA processing in the nucleolus and cytosol","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Mitotic Metaphase and Anaphase","Regulation of cytoskeletal remodeling and cell spreading 
by IPP complex components","Transcriptional regulation by RUNX1","Regulation of PTEN stability and activity","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading t
o receptor dimerization","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","CRMPs in Sema3A signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathog
enesis","Negative regulation of MAPK pathway","Dasatinib-resistant KIT mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Post NMDA receptor activation events","R
ole of ABL in ROBO-SLIT signaling","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Cyclin D associated e
vents in G1","Regulation of TP53 Activity","Signalling to ERK5","Synthesis of PIPs at the Golgi membrane","FGFR2 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cas
cade initiated on plasma membrane","IRS-mediated signalling","EPHB-mediated forward signaling","MyD88-independent TLR4 cascade","Imatinib-resistant PDGFR mutants","Signaling downstream of RAS mutants"
,"Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","FCGR3A-mediated phagocytosis","Signaling by activated 
point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","Nef and signal transduction","Negative feedback regulation of MAPK pathway","APC/C:C
dc20 mediated degradation of mitotic proteins","Activation of RAC1 downstream of NMDARs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of prote
ins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation","Activated point mutants of FGFR2","MAP
 kinase activation","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Signalling to RAS","Separation of Sister Chromatids","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle
 proteins prior to satisfation of the cell cycle checkpoint","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by 
activated human TAK1","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{BRAF,KDR}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{PLX-4720,PLX4720,918505-84-7,918505847,"PLX 4720",UNII-EQY31RO8HA,UNIIEQY31RO8HA,EQY31RO8HA,CHEBI:90295,C17H14ClF2N3O3S,"a,a-dimethoxytoluene","a,adimethoxytoluene",PubChem19346,3c4c,MLS006010065,SCH
EMBL133733,GTPL5703,CHEMBL1230020,BDBM25617,AMY2871,DTXSID10238711,EX-A186,EXA186,SYN1069,HMS3244C03,H,T2473,S1152}

> <pdid>
PD003519

> <targets>
{B-Raf,"B-RafV600E kinase Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{24180719}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 N   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 S   0  0
   -4.2430  -11.0001    0.0000 C   0  0
   -5.7374  -10.9553    0.0000 C   0  0
   -6.5252  -12.2317    0.0000 C   0  0
   -5.8137  -13.5522    0.0000 C   0  0
   -6.6016  -14.8287    0.0000 Cl  0  0
   -4.3144  -13.5964    0.0000 C   0  0
   -3.6029  -14.9169    0.0000 Cl  0  0
   -3.5265  -12.3199    0.0000 C   0  0
   -2.6039   -2.9994    0.0000 C   0  0
   -3.9032   -3.7490    0.0000 O   0  0
   -2.6039   -1.4994    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18897

> <plate>
PLATE 008

> <well>
F21

> <supplier_cmpd_name>
4EGI-1

> <ctcr_id>
7895

> <supplier_cmpd_id>
T2665

> <smiles>
ON(O)c1ccccc1CC(=NNC2=NC(CS2)c3ccc(Cl)c(Cl)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"eIF4E/eIF4G Interaction Inhibitor, 4EGI-1","eIF4E/eIF4G Interaction Inhibitor, 4EGI1",DTXSID70849589,SW220007-1,SW2200071,S7369,4EGI-1}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71433955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
   10.7421   -1.8376    0.0000 C   0  0
    9.2552   -2.0352    0.0000 N   0  0
    8.6832   -3.4219    0.0000 C   0  0
    8.3394   -0.8462    0.0000 C   0  0
    6.8516   -1.0438    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -7.7919   -3.0132    0.0000 O   0  0
   -9.0994   -0.7676    0.0000 C   0  0
  -10.3973   -1.5196    0.0000 C   0  0
  -11.6975   -0.7717    0.0000 C   0  0
  -11.6999    0.7283    0.0000 C   0  0
  -10.4021    1.4804    0.0000 C   0  0
   -9.1018    0.7325    0.0000 C   0  0
  -12.9960   -1.5242    0.0000 C   0  0
  -12.9946   -3.0242    0.0000 F   0  0
  -14.2960   -0.7759    0.0000 F   0  0
  -14.2942   -2.2757    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 22 36  2  0
 36 37  1  0
 37 38  2  0
 38 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18898

> <plate>
PLATE 008

> <well>
F22

> <supplier_cmpd_name>
B-Raf IN 1

> <ctcr_id>
11425

> <supplier_cmpd_id>
T1845

> <smiles>
CN(C)Cc1ccc(cc1)c1c2nccc(n2nc1)c1cc(NC(=O)c2cc(ccc2)C(F)(F)F)ccc1

> <pd_targets>
{MAPK14,RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TKL protein kinase group","CMGC protein kinase MAPK family","TKL protein kinase RAF family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kina
se-like","p38 subfamily","RAF family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Innate Immune System","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Signaling
 by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Negative regulation of MAPK pathway","Signalling to 
ERKs","MAP kinase activation","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Activa
tion of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAF IN","B-Raf IN 1","BRaf IN 1",950736-05-7,950736057,B-Raf-IN-1,BRafIN1,CHEMBL1087397,MDK36057,SCHEMBL4655705,C29H24F3N5O,AOB6013,BCP28151,EX-A2630,EXA2630,3507AH,BDBM50312057,MFCD25977055,ZINC446
69088,AKOS026750232,CS-3238,CS3238,NCGC00390594-01,NCGC0039059401,HY-18227,HY18227,S6538,Q27456815,"B-Raf-IN 1; B-Raf-IN1","BRafIN 1; BRafIN1",T1845}

> <pdid>
PD055857

> <targets>
{B-Raf,C-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{24884503}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 N   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 C   0  0
   -8.0924   -5.5548    0.0000 C   0  0
   -6.6262   -5.2383    0.0000 C   0  0
   -3.9015    0.7475    0.0000 F   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  9 19  1  0
  4 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18899

> <plate>
PLATE 008

> <well>
G3

> <supplier_cmpd_name>
TAK-063

> <ctcr_id>
11731

> <supplier_cmpd_id>
T1745

> <smiles>
c1(c(=O)c(cn(n1)c1c(cc(cc1)n1nccc1)F)OC)c1n(ncc1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDE10A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{AK06,TAK-063,TAK063,Balipodect,1238697-26-1,1238697261,"TAK 063",UNII-6650W303H0,UNII6650W303H0,6650W303H0,3wym,"Balipodect (INN)","Balipodect (USAN)","Balipodect (WHO-DD)","Balipodect (WHODD)","Bali
podect (USAN/INN)","Balipodect (USAN:INN)",SCHEMBL518714,CHEMBL3989972,EX-A568,EXA568,HMS3886P10,BCP14040,MFCD2838,T1745}

> <pdid>
PD016485

> <targets>
{PDE10A}

> <classes>
{Metabolism}

> <pubchem_cids>
{46848915}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   14.8526    1.2998    0.0000 C   0  0
   14.1044   -0.0002    0.0000 C   0  0
   12.6036   -0.0033    0.0000 C   0  0
   11.8550   -1.3041    0.0000 O   0  0
   10.3542   -1.3071    0.0000 C   0  0
    9.6041   -2.6061    0.0000 C   0  0
    8.1041   -2.6061    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    8.1042   -0.0080    0.0000 C   0  0
    9.6042   -0.0080    0.0000 C   0  0
    5.8533   -1.3039    0.0000 C   0  0
    5.1047   -0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1253    4.3743    0.0000 N   0  0
    6.5925    4.6865    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.0519    7.2277    0.0000 O   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6120   -3.9767    0.0000 C   0  0
   -4.2566    0.5871    0.0000 C   0  0
   17.3530    1.6252    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 34 35  1  0
 31 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18900

> <plate>
PLATE 008

> <well>
G4

> <supplier_cmpd_name>
PF-CBP1 hydrochloride

> <ctcr_id>
12502

> <supplier_cmpd_id>
T3217

> <smiles>
CCCOc1ccc(cc1)CCc1nc2c(n1CCN1CCOCC1)ccc(c2)c1c(onc1C)C.Cl

> <pd_targets>
{CREBBP,BRD4,ADRA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Ion channel",Writer,Reader,"Family A G protein-coupled receptor","Voltage-gated ion channel","Histone acetyltransferase",Bromodomain,"Small molecule recept
or (family A GPCR)","Voltage-gated calcium channel","p300/CBP family","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Bromodomain-containing proteins","Chromatin modifying enzymes","G protein-coupled receptors","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-
containing proteins",Adrenoceptors,"Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Generic Transcription Pathway","SARS-CoV Infections","GPCR 
ligand binding","Transcriptional Regulation by TP53","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","TP53 Regulates Transcription of Cell Death Genes","Amine ligand-binding r
eceptors","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release",Adrenoceptors}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FCBP1 HYDROCHLORID","PF-CBP1 HCl","PFCBP1 HCl","PF-CBP1 hydrochloride","PFCBP1 hydrochloride",2070014-93-4,2070014934,"2070014-93-4 (HCl)","2070014934 (HCl)","PF-CBP1 (hydrochloride)","PFCBP1 (hydro
chloride)",EX-A4474A,EXA4474A,HY-19999A,HY19999A,MFCD29924742,s8180,AKOS032945044,CCG-269885,CCG269885,CS-5546,CS5546,T3217}

> <pdid>
PD016966

> <targets>
{CREBBP,p300/CBP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{119081416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   11.6385   -6.3384    0.0000 C   0  0
   10.1470   -6.4975    0.0000 N   0  0
    9.3990   -7.7977    0.0000 C   0  0
    7.9313   -7.4881    0.0000 C   0  0
    6.8117   -8.4874    0.0000 C   0  0
    5.3596   -8.1326    0.0000 C   0  0
    4.3234   -9.2171    0.0000 C   0  0
    4.7445  -10.6568    0.0000 N   0  0
    6.2018  -11.0120    0.0000 C   0  0
    7.2381   -9.9275    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    9.1416   -5.3843    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12  2  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18901

> <plate>
PLATE 008

> <well>
G5

> <supplier_cmpd_name>
Mardepodect

> <ctcr_id>
4572

> <supplier_cmpd_id>
T6042

> <smiles>
Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3

> <pd_targets>
{PDE10A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 10","Phosphodiesterase 10A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
{PDE10A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{PF-2545920,PF2545920,Mardepodect,898562-94-2,898562942,1292799-56-4,1292799564,MP-10,MP10,PF-02545920,PF02545920,UNII-R9Y8EY0G42,UNIIR9Y8EY0G42,"PF 2545920",R9Y8EY0G42,"(11C)MP 10",2-((4-(1-Methyl-4-
(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline,2((4(1Methyl4(pyridin4yl)1Hpyrazol3yl)phenoxy)methyl)quinoline,"PF-2545920 hydrochloride","PF2545920 hydrochloride",2-(4-(1-methyl-4-py,2(4(1met
hyl4py,T6042,S2687}

> <pdid>
PD004447

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{11581936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.7073    1.5263    0.0000 N   0  0
   -7.1991    1.6831    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 15  2  0
 21 22  1  0
 22 23  1  0
 23 14  2  0
 23 24  1  0
 24 10  2  3
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18902

> <plate>
PLATE 008

> <well>
G6

> <supplier_cmpd_name>
FL-411

> <ctcr_id>
12503

> <supplier_cmpd_id>
T4365

> <smiles>
Cc1cc(cc(C)c1O)C=2NC(=O)c3c4CCN(C)Cc4sc3N=2

> <pd_targets>
{BRD4,BRD2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al regulation by RUNX3","RUNX3 regulates p14-ARF"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L41,FL-411,FL411,2118944-88-8,2118944888,CHEMBL4077274,BRD4-IN-1,BRD4IN1,SCHEMBL22374551,EX-A3383,EXA3383,BDBM50251045,"FL 411",s1027,"FL-411,","FL411,",BS-16486,BS16486,HY-111102,HY111102,AK00779493
,CS-0034229,CS0034229,4V1,T4365}

> <pdid>
PD087018

> <targets>
{BRD4}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{135567026}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 F   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.0569   -6.4579    0.0000 C   0  0
   -0.5569   -6.4578    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 Cl  0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18903

> <plate>
PLATE 008

> <well>
G7

> <supplier_cmpd_name>
Roflumilast

> <ctcr_id>
1613

> <supplier_cmpd_id>
T1024

> <smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl

> <pd_targets>
{PDE4B,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4A","Phosphodiesterase 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Roflumilast,162401-32-3,162401323,DAXAS,Daliresp,BY217,BYK20869,UNII-0P6C6ZOP5U,UNII0P6C6ZOP5U,B9302-107,B9302107,"BY 217",BY-217,"Roflumilast (Daxas)",0P6C6ZOP5U,CHEMBL193240,CHEBI:47657,Roflumilast
-d3,Roflumilastd3,Roflumilast-d4,Roflumilastd4,BYK-20869,"B 9302-107","B 9302107",ROF,Libertek,"Roflumilast (USAN:INN)",rofl,T1024,S2131}

> <pdid>
PD009434

> <targets>
{PDE,Phosphodiesterase (PDE),RSV}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{449193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    5.1900   -6.0049    0.0000 C   0  0
    3.8919   -5.2533    0.0000 C   0  0
    3.8903   -6.7533    0.0000 C   0  0
    2.5922   -6.0021    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -4.0496   -4.4250    0.0000 O   0  0
   -1.7973   -5.7210    0.0000 N   0  0
   -2.5450   -7.0224    0.0000 C   0  0
   -1.7932   -8.3203    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2143    2.9948    0.0000 C   0  0
    3.9191    3.7514    0.0000 C   0  0
    6.5172    3.7382    0.0000 C   0  0
    7.8124    2.9816    0.0000 C   0  0
    9.1152    3.7250    0.0000 F   0  0
    7.8047    1.4816    0.0000 C   0  0
    6.5019    0.7382    0.0000 C   0  0
    6.4943   -0.7618    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  8  1  0
 18 14  2  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 26  1  0
 33 34  1  0
 24 35  1  0
 35 36  2  0
 36  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18904

> <plate>
PLATE 008

> <well>
G8

> <supplier_cmpd_name>
ABBV-744

> <ctcr_id>
12504

> <supplier_cmpd_id>
T4697

> <smiles>
CC(C)(O)c4cc(C1=CN(C)C(=O)c2nc(cc12)C(=O)NCC)c(Oc3c(C)cc(F)cc3C)cc4

> <pd_targets>
{BRD2,BRDT,BRD3,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional regulation by RUNX3","Potential
 therapeutics for SARS","RUNX3 regulates p14-ARF"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BBV74,SCHEMBL19463409,GTPL10730,ABBV-744,ABBV744,2138861-99-9,2138861999,UNII-9MX546E2SF,UNII9MX546E2SF,9MX546E2SF,"ABBV 744",HWV,CHEMBL4297454,"ABBV 744; ABBV744",BDBM439497,AMY16848,BCP29855,EX-A27
13,EXA2713,"US10633379, Example 35","US10633379, Example 82",NSC812415,s8723,ACN-054460,ACN054460,T4697}

> <pdid>
PD098295

> <targets>
{"BET bromodomain"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{132010322}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    5.2521   -4.3116    0.0000 S   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 N   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    7.7496   -5.2599    0.0000 C   0  0
    8.7569   -6.3713    0.0000 N   0  0
    8.4194   -2.0667    0.0000 C   0  0
    8.6813   -0.5948    0.0000 C   0  0
   10.0920   -0.0848    0.0000 C   0  0
   11.2390   -1.0515    0.0000 C   0  0
   10.9752   -2.5282    0.0000 C   0  0
    9.5646   -3.0381    0.0000 C   0  0
   12.6496   -0.5416    0.0000 F   0  0
    3.1905   -2.6376    0.0000 N   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 N   0  0
   -8.1252   -7.4393    0.0000 C   0  0
   -9.5747   -7.0533    0.0000 C   0  0
   -9.1888   -5.6038    0.0000 C   0  0
  -10.8726   -7.8054    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 33  1  0
 35 37  1  0
 20 38  1  0
 19 39  2  0
 39 40  1  0
 40 17  2  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18905

> <plate>
PLATE 008

> <well>
G9

> <supplier_cmpd_name>
GLPG1690

> <ctcr_id>
11830

> <supplier_cmpd_id>
T4041

> <smiles>
s1c(nc(c1C#N)c1ccc(cc1)F)N(C)c1n2c(c(cc(c2)N2CCN(CC2)CC(=O)N2CC(C2)O)C)nc1CC

> <pd_targets>
{ENPP2,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","LPA synthesis","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{Ziritaxestat,GLPG-1690,GLPG1690,1628260-79-6,1628260796,CHEMBL3828074,UNII-I02418V13W,UNIII02418V13W,I02418V13W,Ziritaxestatn,"Ziritaxestat (USAN/INN)",GLPG-1690(Ziritaxestat),GLPG1690(Ziritaxestat),
"Ziritaxestat (GLPG1690)",GTPL9561,SCHEMBL16051264,BCP20895,EX-A1646,EXA1646,BDBM50187686,MFCD31544330,s,T4041}

> <pdid>
PD057961

> <targets>
{autotaxin,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90420193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
   10.3003   -5.6392    0.0000 Cl  0  0
    7.7996   -1.4883    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -7.8063   -7.4847    0.0000 C   0  0
   -9.1079   -8.2303    0.0000 C   0  0
   -9.1131   -9.7302    0.0000 C   0  0
   -7.8167  -10.4847    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -2.6214  -10.5058    0.0000 C   0  0
   -1.3185   -9.7626    0.0000 O   0  0
   -2.6288  -12.0066    0.0000 N   0  0
   -1.3332  -12.7642    0.0000 C   0  0
   -0.0314  -12.0188    0.0000 C   0  0
    1.2650  -12.7734    0.0000 C   0  0
    1.2597  -14.2734    0.0000 C   0  0
    2.5561  -15.0279    0.0000 Cl  0  0
   -0.0420  -15.0188    0.0000 C   0  0
   -1.3384  -14.2642    0.0000 C   0  0
   -2.6400  -15.0097    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18906

> <plate>
PLATE 008

> <well>
G10

> <supplier_cmpd_name>
666-15

> <ctcr_id>
12505

> <supplier_cmpd_id>
T5318

> <smiles>
Cl.NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{661,1433286-70-4,1433286704,"compound 3i (666-15)","compound 3i (66615)",CHEMBL3580934,BCP30425,"CREB 666-15","CREB 66615",EX-A3223,EXA3223,s8846,AKOS027470247,CS-6499,CS6499,HY-101120,HY101120,"CREB
 66615; CREB 666 15;CREB 666-15;CREB inhibitor (666-15)","CREB 66615; CREB 666 15;CREB 66615;CREB inhibitor (66615)",T5318,666-15}

> <pdid>
PD063516

> <targets>
{CREB}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{71566396}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.6953   -0.1561    0.0000 C   0  0
   -8.3054   -1.5264    0.0000 C   0  0
   -7.4237   -2.7399    0.0000 C   0  0
   -5.9319   -2.5831    0.0000 C   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3002    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.9166    7.4668    0.0000 O   0  0
   -4.4087    7.6213    0.0000 C   0  0
   -5.0166    6.2500    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
 10 18  1  0
 18  6  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28  2  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18907

> <plate>
PLATE 008

> <well>
G11

> <supplier_cmpd_name>
Tadalafil

> <ctcr_id>
4144

> <supplier_cmpd_id>
T1398

> <smiles>
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O

> <pd_targets>
{PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE11A,KCNH2,PDE5A,MAPK1,PDE4A,PDE4B,PDE4C,PDE4D,ACHE}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,"Voltage-gated ion channel",Kinase,Hydrolase,"Phosphodiesterase 6","Phosphodiesterase 11","Potassium channels","Phosphodiesterase 5","Protein Kinase","Phosphodi
esterase 4","Phosphodiesterase 6A","Phosphodiesterase 11A","Voltage-gated potassium channel","Phosphodiesterase 5A","CMGC protein kinase group","Phosphodiesterase 4A","Phosphodiesterase 6C","CMGC prot
ein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cyclic nucleotide turnover/signalling","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Acetylcholine turnover",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potass
ium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Hemostasis,"Muscle contraction","Immune System",Metabolism,"Signal Transduction","Platelet homeostasis","Cardiac conduction","Innate Immune System","Metabolism of lipids","Signaling by GPCR","Nitric 
oxide stimulates guanylate cyclase","Phase 3 - rapid repolarisation","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","cGMP effects","Toll Like Receptor 5 (TLR5) Ca
scade","Glycerophospholipid biosynthesis","G alpha (i) signalling events","MyD88 cascade initiated on plasma membrane","Synthesis of PC","Visual phototransduction","MAP kinase activation","The phototr
ansduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDE11A,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Tadalafil,Cialis,171596-29-5,171596295,Ic351,Tadanafil,ADCIRCA,"IC 351","ICOS 351",Tadalafil(Cialis),"GF 196960",UNII-742SXX0ICT,UNII742SXX0ICT,CHEMBL779,IC-351,IC351,742SXX0ICT,GF-196960,GF196960,"T
adalafil, (6R ,12aS)-","Tadalafil, (6R ,12aS)",CHEBI:71940,LY-450190,LY450190,DSSTox_CID_26786,DSSToxCID26786,DSSTox-CID-26786,"DSSTox CID 26786",DSSTox_RID_81904,DSSToxRID81904,DSSTox-RID-81904,"DSST
ox RID 81904",DSSTox_,DSSTox,DSSTox-,T1398,SAM001246586,1505639,CPD000466321,TADALAFIL}

> <pdid>
PD000348

> <targets>
{Apoptosis,Phosphodiesterase (PDE)}

> <classes>
{erectile dysfunction therapy,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{110635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
    2.7740    3.3412    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 N   0  0
    2.6401   -3.4480    0.0000 C   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -3.7257    1.8181    0.0000 O   0  0
   -5.6342    0.0546    0.0000 N   0  0
   -6.6534    1.1562    0.0000 C   0  0
   -8.1173    0.8252    0.0000 C   0  0
   -9.1366    1.9268    0.0000 C   0  0
  -10.6005    1.5958    0.0000 C   0  0
  -11.6197    2.6975    0.0000 N   0  0
  -13.0836    2.3665    0.0000 C   0  0
  -13.5282    0.9339    0.0000 O   0  0
  -14.1029    3.4681    0.0000 C   0  0
  -15.5667    3.1371    0.0000 O   0  0
  -16.5860    4.2387    0.0000 C   0  0
  -16.1390    5.6707    0.0000 C   0  0
  -17.1555    6.7737    0.0000 C   0  0
  -18.6190    6.4450    0.0000 C   0  0
  -19.0661    5.0132    0.0000 C   0  0
  -18.0496    3.9101    0.0000 C   0  0
  -18.7840    2.6031    0.0000 C   0  0
  -18.1580    1.2399    0.0000 O   0  0
  -20.2547    2.8980    0.0000 N   0  0
  -20.4286    4.3879    0.0000 C   0  0
  -21.7362    5.1230    0.0000 O   0  0
  -21.3583    1.8810    0.0000 C   0  0
  -22.7523    2.4396    0.0000 C   0  0
  -23.9287    1.5090    0.0000 C   0  0
  -23.7110    0.0249    0.0000 C   0  0
  -24.8874   -0.9057    0.0000 O   0  0
  -22.3169   -0.5286    0.0000 N   0  0
  -21.1404    0.4019    0.0000 C   0  0
  -19.7461   -0.1512    0.0000 O   0  0
    0.0000    3.2293    0.0000 C   0  0
    1.3386    3.9148    0.0000 C   0  0
    1.4153    5.4128    0.0000 C   0  0
    0.1563    6.2283    0.0000 C   0  0
   -1.1794    5.5457    0.0000 C   0  0
   -1.2561    4.0476    0.0000 C   0  0
    0.2330    7.7263    0.0000 Cl  0  0
    5.2315    1.1941    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
 14  5  1  0
 13 15  1  0
  9 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 33  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 40  1  0
 46 47  2  0
  7 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 48  1  0
 51 54  1  0
  3 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18908

> <plate>
PLATE 008

> <well>
G12

> <supplier_cmpd_name>
dBET1

> <ctcr_id>
12506

> <supplier_cmpd_id>
T4495

> <smiles>
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

> <pd_targets>
{TRIM24,TRIM33,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Infectious disease","Signaling by FGFR 
in disease","Generic Transcription Pathway","SARS-CoV Infections","Signaling by FGFR1 in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Potential therapeutics for SARS","FGFR1 
mutant receptor activation","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dBET1,1799711-21-9,1799711219,CHEMBL4094346,SCHEMBL17553399,EX-A1817,EXA1817,s8296,AKOS032962867,HY-101838,HY101838,CS-0021961,CS0021961,T4495}

> <pdid>
PD043890

> <targets>
{BET}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{91799313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 48  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4897   -5.2570    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
    7.6813    0.4341    0.0000 O   0  0
    7.6813   -1.0659    0.0000 C   0  0
    6.3820   -1.8155    0.0000 O   0  0
    8.9812   -1.8159    0.0000 C   0  0
   10.2812   -1.0659    0.0000 C   0  0
   11.5798   -1.8167    0.0000 O   0  0
   10.2827    0.4349    0.0000 C   0  0
   11.5827    1.1849    0.0000 C   0  0
   12.8812    0.4341    0.0000 O   0  0
   11.5841    2.6849    0.0000 O   0  0
   10.2824   -2.5959    0.0000 C   0  0
    8.9837   -3.3465    0.0000 O   0  0
   11.5816   -3.3456    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  4  1  0
 14  8  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 38 44  1  0
 44 45  1  0
 44 46  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18909

> <plate>
PLATE 008

> <well>
G13

> <supplier_cmpd_name>
Sildenafil citrate

> <ctcr_id>
3359

> <supplier_cmpd_id>
T0467

> <smiles>
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Revatio,Viagra,"Sildenafil Citrate",S1431}

> <pdid>

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{62853}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    5.0517   -2.4936    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -4.1081    0.5621    0.0000 O   0  0
   -5.5918    0.3357    0.0000 C   0  0
   -6.5304    1.5068    0.0000 C   0  0  1  0  0  0
   -8.0136    1.2826    0.0000 C   0  0
   -8.9493    2.4550    0.0000 C   0  0
   -8.4019    3.8515    0.0000 C   0  0
   -6.9188    4.0757    0.0000 N   0  0
   -5.9830    2.9034    0.0000 C   0  0
   -6.3714    5.4723    0.0000 C   0  0
   -3.3305   -4.5751    0.0000 C   0  0
   -2.3972   -5.7494    0.0000 C   0  0
   -2.9474   -7.1448    0.0000 C   0  0
   -4.4310   -7.3661    0.0000 C   0  0
   -5.3644   -6.1918    0.0000 C   0  0
   -4.8141   -4.7964    0.0000 C   0  0
   -4.9844   -8.7611    0.0000 O   0  0
   -6.4683   -8.9802    0.0000 C   0  0
   -2.0111   -8.3178    0.0000 O   0  0
   -0.5278   -8.0945    0.0000 C   0  0
    7.5525   -1.7537    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15  9  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 13 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18910

> <plate>
PLATE 008

> <well>
G14

> <supplier_cmpd_name>
I-CBP112 hydrochloride

> <ctcr_id>
12507

> <supplier_cmpd_id>
T4247

> <smiles>
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC.Cl

> <pd_targets>
{BRD4,EP300,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Writer,Bromodomain,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","Potential therapeutics for SARS","Transcription
al Regulation by TP53","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Genes Involve
d in Cytochrome C Release","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{CREBBP,EP300}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{2147701333,I-CBP112HydrochlorideSalt,ICBP112HydrochlorideSalt,T4247,"I-CBP112 hydrochloride"}

> <pdid>
PD000009

> <targets>
{CBP/p300,"Leukemia cell",CBP/p300,"Prostate cancer cell"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{132285145}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 16 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18911

> <plate>
PLATE 008

> <well>
G15

> <supplier_cmpd_name>
IBMX

> <ctcr_id>
5977

> <supplier_cmpd_id>
T1713

> <smiles>
CC(C)CN1C(=O)N(C)C(=O)c2[nH]cnc12

> <pd_targets>
{TSHR,ADORA1,ADORA2A,ADORA2B,PDE1A,PDE1B,PDE1C,ADORA3,MAPK1,PDE2A,PDE7A,PDE7B,CYP3A4,PDE3A,SCN1A,SCN2A,SCN3A,PDE4B,PDE5A,PDE4D,PDE3B,PDE4A,PDE4C,CYP1A2,PDE6C}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Phosphodiesterase,Kinase,"Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Small molecul
e receptor (family A GPCR)","Phosphodiesterase 1","Protein Kinase","Phosphodiesterase 2","Phosphodiesterase 7","Cytochrome P450 family 3","Phosphodiesterase 3","Voltage-gated sodium channel","Phosphod
iesterase 4","Phosphodiesterase 5","Cytochrome P450 family 1","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 1A","CMGC protein kinase group","Phosphodiesterase 2
A","Phosphodiesterase 7A","Cytochrome P450 family 3A","Phosphodiesterase 3A","Phosphodiesterase 4B","Phosphodiesterase 5A","Phosphodiesterase 4D","Cytochrome P450 family 1A","Phosphodiesterase 3B","Ad
enosine receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","Cytochrome P450","Glycoprotein hormone receptors","Adenosine receptors","CMGC: Containi
ng CDK",MAPK,GSK3,"CLK families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP3 family","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System",Hemostasis,Metabolism,"Infectious disease","Signaling by GPCR","Innate Immune System","Platelet homeostasis","Metabolism of lipids","Biological oxidation
s","Signaling by Receptor Tyrosine Kinases","Leishmania infection","GPCR ligand binding","Toll-like Receptor Cascades","Nitric oxide stimulates guanylate cyclase","Biosynthesis of specialized proresol
ving mediators (SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by Insulin receptor","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like rece
ptors)","Toll Like Receptor 5 (TLR5) Cascade","cGMP effects","Biosynthesis of DHA-derived SPMs","G alpha (s) signalling events","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate
 type","Insulin receptor signalling cascade","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","MyD88 cascade initiated on plasma membrane",
"Biosynthesis of maresins","Opioid Signalling",Xenobiotics,"IRS-mediated signalling","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","MAP kinase activation","Biosynt
hesis of maresin-like SPMs","DARPP-32 events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","MAPK targets/ Nuclear events mediated by MAP kinases","PKB-mediated eve
nts","ERK/MAPK targets","PDE3B signalling","ERKs are inactivated"}

> <broad_targets>
{ADORA1,PDE2A,PDE3B,PDE4D,PDE5A,PDE6G,PDE7A,PDE8A,PDE9A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{3-Isobutyl-1-methylxanthine,3Isobutyl1methylxanthine,28822-58-4,28822584,isobutylmethylxanthine,1-METHYL-3-ISOBUTYLXANTHINE,1METHYL3ISOBUTYLXANTHINE,Methylisobutylxanthine,"3-isobutyl-1-methylxanthin
e (ibmx)","3isobutyl1methylxanthine (ibmx)","3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione","3Isobutyl1methyl1Hpurine2,6(3H,7H)dione",1H-Purine-2,1HPurine2,6-dione,6dione,3,7-di,7di,T1713,1505298,230
0204,"3-ISOBUTYL-1-METHYLXANTHINE (IBMX)",ISOBUTYLMETHYLXANTHINE,IBMX}

> <pdid>
PD000069

> <targets>
{}

> <classes>
{"phosphodiesterase inhibitor"}

> <pubchem_cids>
{3758}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18912

> <plate>
PLATE 008

> <well>
G16

> <supplier_cmpd_name>
Diflunisal

> <ctcr_id>
4014

> <supplier_cmpd_id>
T0808

> <smiles>
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

> <pd_targets>
{DHFR,LMNA,KDM4E,ALDH1A1,CA2,HSD17B10,KMT2A,MEN1,SLC12A5,TTR,CA1,ALB,HIF1A,ALD,HPGD,PTGS2,RORC,SLC22A6,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,"Secreted protein","Transcription factor",Oxidoreductase,Eraser,Lyase,Reader,"Electrochemical transporter","Nuclear receptor","Lysine
 demethylase",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Nuclear hormon
e receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets",Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Carbonic anhydrases","SLC superfamily of solute carriers",Transthyretin,"Eicosanoid tur
nover","Nuclear hormone receptors","1.14.11.- Histone demethylases","SLC12 family of cation-coupled chloride transporters","Prostaglandin synthases",Cyclooxygenase,"1F. Retinoic acid-related orphans",
"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules","Signal Transduction","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)",Mitotic,"Biological oxidations"
,"O2/CO2 exchange in erythrocytes","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Signaling by GPCR","Cytokine Signaling in Immune system","Metabolism of lipids","
Cellular responses to stress","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","M Phase","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and rel
ease oxygen","Branched-chain amino acid catabolism","Transport of inorganic cations/anions and amino acids/oligopeptides","GPCR downstream signalling","Signaling by Interleukins","Metabolism of steroi
ds","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compoun
ds","Fatty acid metabolism","G1/S Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","Cation-coupled Chloride cotransporters","G alpha (i) signalling events","Interleukin-12 family signa
ling","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcripti
onal regulation by RUNX3","Organic cation/anion/zwitterion transport","Arachidonic acid metabolism","G1/S-Specific Transcription","Mitotic Anaphase","Visual phototransduction","Interleukin-12 signalin
g","Recycling of bile acids and salts","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Organic anion transport","Synthesis of P
rostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Gene and protein expression by JAK-STAT signaling after Interleuk
in-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{22494-42-4,22494424,Dolobid,Dolobis,Fluniget,Flovacil,Fluodonil,Adomal,Flustar,"5-(2,4-Difluorophenyl)salicylic acid","5(2,4Difluorophenyl)salicylic acid",MK-647,MK647,"5-(2,4-difluorophenyl)-2-hydro
xybenzoic acid","5(2,4difluorophenyl)2hydroxybenzoic acid",Diflusinal,"MK 647","2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid","2(Hydroxy)5(2,4difluorophenyl)benzoic acid",T0808,SAM002554896,1500245,
Prestw-39,Diflunisal,CPD000058723,DIFLUNISAL}

> <pdid>
PD002374

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    1.3102   -9.7511    0.0000 O   0  0
    2.6110  -10.4997    0.0000 C   0  0
    2.6142  -11.9997    0.0000 F   0  0
    3.9087   -9.7474    0.0000 F   0  0
    0.0080   -7.5003    0.0000 C   0  0
   -1.2933   -8.2481    0.0000 O   0  0
   -2.5920   -7.4959    0.0000 C   0  0
   -3.8932   -8.2437    0.0000 C   0  0
   -5.3141   -8.1981    0.0000 C   0  0
   -4.5640   -9.4971    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 21 27  2  0
 27 13  1  0
M  CHG  2   4   1   5  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18913

> <plate>
PLATE 008

> <well>
G17

> <supplier_cmpd_name>
Roflumilast N-oxide

> <ctcr_id>
11376

> <supplier_cmpd_id>
T4462

> <smiles>
Clc3c[n+]([O-])cc(Cl)c3NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OFLUMILAST NOXID","roflumilast N-oxide","roflumilast Noxide",292135-78-5,292135785,"Daxas N-oxide","Daxas Noxide",1794760-31-8,1794760318,"Roflumilast-d4 N-Oxide","Roflumilastd4 NOxide",UNII-F08MQ6C
ZCS,UNIIF08MQ6CZCS,F08MQ6CZCS,SCHEMBL185643,CHEMBL4082392,SCHEMBL20756169,DTXSID80433059,BCP28534,MFCD04112984,ZINC77312930,CCG-277877,CCG277877,AS-74398,AS74398,AK00,T4462,"Roflumilast N-oxide"}

> <pdid>
PD098862

> <targets>
{PDE4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9940999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -15.5883   -1.5317    0.0000 O   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18914

> <plate>
PLATE 008

> <well>
G18

> <supplier_cmpd_name>
Bisdemethoxycurcumin

> <ctcr_id>
12508

> <supplier_cmpd_id>
TL0007

> <smiles>
Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1)cc2

> <pd_targets>
{GLO1,POL,PTGS2,CAMK2A,ACHE,AKR1B10,AKR1B1,TLR9,CDR1,SSSIM}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Lyase,Hydrolase,Oxidoreductase,Kinase,"Toll-like and Il-1 receptors","Primary active transporter","Protein Kinase","ATP-binding cassette","CAMK protein kinase g
roup","ABCB subfamily","CAMK protein kinase CAMK2 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","Acetylcholine turnover","1.-.-.- Oxidoreductases","Catalytic receptors",Cyclooxygenase,"CAMK: Calcium/calmodulin-dependent protein kina
ses","Pattern recognition receptors","CAMK2 family","Toll-like receptor family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of vitamins an
d cofactors","Innate Immune System","Pyruvate metabolism and Citric Acid (TCA) cycle","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Phospholipid metabolism","Metabolism of fat-soluble vitamins","Metabolism of steroids","Toll-like Receptor Cascades","Pyruvate metabolism","Biosynthesis of DPA-derived SPMs","Activation o
f NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Retinoid metabolism and transport","Metabolism of steroid hormones","Toll Like Receptor 7/8 (TLR7/8) Cascade","Biosynthesi
s of DPAn-3 SPMs","Post NMDA receptor activation events","Synthesis of PC","Pregnenolone biosynthesis","MyD88 dependent cascade initiated on endosome","CREB1 phosphorylation through NMDA receptor-medi
ated activation of RAS signaling","TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bisdemethoxycurcumin,33171-05-0,33171050,Didemethoxycurcumin,"Curcumin III","(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione","(1E,6E)1,7bis(4hydroxyphenyl)hepta1,6diene3,5dione",Bis(4-hydr
oxycinnamoyl)methane,Bis(4hydroxycinnamoyl)methane,24939-16-0,24939160,Bis-demethoxycurcumin,Bis(p-hydroxycinnamoyl)methane,Bis(phydroxycinnamoyl)methane,UNII-2EFO1BP,UNII2EFO1BP,TL0007}

> <pdid>
PD011968

> <targets>
{p300,Wnt/¦Â-catenin}

> <classes>
{Chromatin/Epigenetic,"Cytoskeletal Signaling"}

> <pubchem_cids>
{5315472}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   11.3033   -1.5000    0.0000 C   0  0
   10.0042   -0.7500    0.0000 N   0  0
   10.0042    0.7500    0.0000 C   0  0
   11.3033    1.5000    0.0000 O   0  0
    8.7052    1.5000    0.0000 N   0  0
    8.7052    3.0000    0.0000 C   0  0
    7.4061    0.7500    0.0000 C   0  0
    5.9804    1.2135    0.0000 N   0  0
    5.0987    0.0000    0.0000 C   0  0
    5.9804   -1.2135    0.0000 N   0  0
    7.4062   -0.7500    0.0000 C   0  0
    8.7052   -1.5000    0.0000 C   0  0
    8.7052   -3.0000    0.0000 O   0  0
   13.8046   -0.3746    0.0000 N   0  0
   15.1039    0.3750    0.0000 C   0  0
   16.4039   -0.3750    0.0000 C   0  0
   17.7032    0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 15  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18915

> <plate>
PLATE 008

> <well>
G19

> <supplier_cmpd_name>
Aminophylline

> <ctcr_id>
4712

> <supplier_cmpd_id>
T1681

> <smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{RESTW82,aminophylline,317-34-0,317340,Aminophyllin,Phyllocontin,Theophyllamine,Aminodur,Cardophyllin,Somophyllin,Truphylline,"Theophylline ethylenediamine",Aminocardol,Cardiofilina,Cardophylin,Diaphy
lline,Diuxanthine,Ethophylline,Eurphyllin,Genophyllin,Inophy,T1681,Prestw-820,Aminophylline}

> <pdid>
PD001734

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9433}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
    1.6225    6.5037    0.0000 C   0  0
    1.0079    7.8729    0.0000 C   0  0
    1.7603    9.1558    0.0000 C   0  0
    0.7509   10.2654    0.0000 N   0  0
   -0.6163    9.6484    0.0000 N   0  0
   -0.4519    8.1574    0.0000 C   0  0
   -1.5554    7.1415    0.0000 O   0  0
   -1.9197   10.3921    0.0000 C   0  0
   -2.0389   11.8824    0.0000 C   0  0
   -3.3940   12.5256    0.0000 C   0  0
   -4.6286   11.6737    0.0000 C   0  0
   -4.5081   10.1786    0.0000 C   0  0
   -3.1531    9.5353    0.0000 C   0  0
   -5.9858   12.3145    0.0000 C   0  0
   -6.1088   13.8095    0.0000 O   0  0
   -7.2192   11.4609    0.0000 O   0  0
    3.2522    9.3114    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
  4 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2  31   1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18916

> <plate>
PLATE 008

> <well>
G20

> <supplier_cmpd_name>
C646

> <ctcr_id>
7358

> <supplier_cmpd_id>
T2452

> <smiles>
Cc1cc(c2oc(cc2)\C=C/3C(=NN(C3=O)c4ccc(cc4)C(O)=O)C)c(cc1C)[N+]([O-])=O

> <pd_targets>
{EP300,CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{"Other protein targets","Bromodomain-containing proteins","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","TP53 Regulates Transcription of
 Cell Death Genes","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{EP300}

> <broad_moa>
{"histone acetyltransferase inhibitor"}

> <synonyms>
{C646,328968-36-1,328968361,"C 646",CHEMBL1797936,C24H19N3O6,GTPL7004,SCHEMBL12092858,DTXSID30361651,QCR-235,QCR235,CHEBI:132974,HMS3886H11,ZINC8780879,2295AH,MFCD01784780,s7152,AKOS000113052,CCG-2691
82,CCG269182,SB19338,"CID 1285941",AS-55831,AS55831,ST020490,"C646, >=98 (HPLC)",A1281,S7152}

> <pdid>
PD003363

> <targets>
{"Histone Acetyltransferase"}

> <classes>
{}

> <pubchem_cids>
{1285941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -5.2048   -1.5099    0.0000 O   0  0
   -7.8033   -1.5062    0.0000 N   0  0
   -7.8064   -3.0070    0.0000 C   0  0
   -9.1072   -3.7555    0.0000 C   0  0
   -9.1125   -5.2556    0.0000 N   0  0
  -10.4142   -6.0011    0.0000 C   0  0
  -11.7106   -5.2466    0.0000 C   0  0
  -11.7054   -3.7466    0.0000 C   0  0
  -10.4038   -3.0011    0.0000 N   0  0
   -6.4996    5.2440    0.0000 N   0  0
   -7.7145    6.1019    0.0000 C   0  0
   -7.2532    7.5292    0.0000 C   0  0
   -5.7532    7.5316    0.0000 C   0  0
   -5.2874    6.1058    0.0000 C   0  0  1  0  0  0
   -3.8644    5.6372    0.0000 C   0  0
   -2.7450    6.6357    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 29 30  1  1
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18917

> <plate>
PLATE 008

> <well>
G21

> <supplier_cmpd_name>
Avanafil

> <ctcr_id>
7292

> <supplier_cmpd_id>
T2334

> <smiles>
COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl

> <pd_targets>
{PDE5A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 5","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{ine-5-carboxamide,ine5carboxamide,Avanafil,330784-47-9,330784479,STENDRA,"TA 1790",TA-1790,TA1790,UNII-DR5S136IVO,UNIIDR5S136IVO,CHEBI:66876,DR5S136IVO,Spedra,"Stendra (TN)","Avanafil (USAN:INN)","Sp
edra (TN)","Avanafil (USAN/INN)",SCHEMBL118799,GTPL7448,CHEMBL1963681,AMY1794,DTXSID5018672,S4019}

> <pdid>
PD000128

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{9869929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18918

> <plate>
PLATE 008

> <well>
G22

> <supplier_cmpd_name>
CeMMEC1

> <ctcr_id>
11848

> <supplier_cmpd_id>
T4345

> <smiles>
O=C2c1ccccc1C(=CN2C)C(=O)Nc3ccc4OCCOc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CeMMEC1,440662-09-9,440662099,Oprea1_520920,Oprea1520920,Oprea1-520920,"Oprea1 520920",SCHEMBL20942542,BCP19839,EX-A1815,EXA1815,EiM08-22966,EiM0822966,STL155079,ZINC61721436,AKOS005754739,MCULE-8982
620217,MCULE8982620217,HY-111445,HY111445,CS-0040872,CS0040872,T4345}

> <pdid>
PD044150

> <targets>
{BRD4,TAF1,DNA/RNA Synthesis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24152379}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -7.0490    6.1024    0.0000 O   0  0
   -8.5146    5.7831    0.0000 C   0  0
   -8.6639    4.2905    0.0000 C   0  0
   -7.2904    3.6874    0.0000 C   0  0
   -9.6350    6.7816    0.0000 C   0  0
   -9.4418    8.2641    0.0000 C   0  0
  -10.6335    9.1750    0.0000 C   0  0
  -12.0182    8.5984    0.0000 C   0  0
  -12.2113    7.1108    0.0000 C   0  0
  -11.0195    6.1999    0.0000 C   0  0
  -13.2125    9.5074    0.0000 N   0  3
  -13.0221   10.9952    0.0000 O   0  5
  -14.5964    8.9288    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2501   -0.5931    0.0000 C   0  0
   -3.2134   -1.6699    0.0000 C   0  0
   -3.6300   -3.1109    0.0000 C   0  0
   -5.0862   -3.4707    0.0000 C   0  0
   -6.1259   -2.3894    0.0000 C   0  0
   -5.7093   -0.9484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 13 29  1  0
 29 30  2  3
 30 10  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  CHG  2  26   1  27  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18919

> <plate>
PLATE 008

> <well>
H3

> <supplier_cmpd_name>
4E1rcat

> <ctcr_id>
7903

> <supplier_cmpd_id>
T1742

> <smiles>
OC(=O)c1ccc(cc1)N2C(=O)C(=Cc3oc(cc3)c4ccc(cc4)[N+]([O-])=O)C=C2c5ccccc5

> <pd_targets>
{APBA1,CACNA1B,TGR,MAPT,MCL1,KMT2A,MEN1,NPSR1,CCR6,LACZ,FFP,MAPK1,PYK,DNAB,THRB,PKM,RECQL,EIF4G1,ALDH1A1,POLB,AMPC,ENV,GPR55,REP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Epigenetic regulator","Membrane receptor","Transcription factor","Surface antigen","Voltage-gated ion channel",Reader,"Family A G protein-coupled recep
tor",Hydrolase,Transferase,Kinase,"Nuclear receptor",Oxidoreductase,"Voltage-gated calcium channel",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 
1","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Chemokine receptor","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","Lipid-like ligand
 receptor (family A GPCR)","Neuropeptide receptor","CC chemokine receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Lysophosphatidylinositol receptor"
,"CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Ion channels","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Chromatin modifyi
ng enzymes","Voltage-gated ion channels","2.7.1.40 Pyruvate kinases","Anti-infective targets","Neuropeptide S receptor","Chemokine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyro
id hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Voltage-gated calcium channels","Orphan and other 7TM receptors","Viral protein targets","Mitogen-activated protein kinases (MAP kin
ases)","Class A Orphans","Coronavirus (CoV) proteins","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Disease,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)",Metabolism,"DNA Repair","Transmission across Chemical Synapses","Cytokine Si
gnaling in Immune system","Infectious disease","Signaling by GPCR","Innate Immune System","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of carbohydrates",Tran
slation,"Biological oxidations","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Leishmania infection","GPCR ligand binding","Toll-
like Receptor Cascades",SUMOylation,"Generic Transcription Pathway","Presynaptic depolarization and calcium channel opening","Glucose metabolism","Eukaryotic Translation Initiation","Phase I - Functio
nalization of compounds","Resolution of Abasic Sites (AP sites)","GPCR downstream signalling","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Interleukin-4 and Interleuki
n-13 signaling","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Transcriptional regu
lation by RUNX1",Glycolysis,"Cap-dependent Translation Initiation","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G alpha (i) signalling events","S
ARS-CoV-2 Infection","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","MyD88 cascade initiated on plasma m
embrane","SUMOylation of intracellular receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of the mRNA upon binding of the cap-binding comple
x and eIFs","and subsequent binding to 43S","PCNA-Dependent Long Patch Base Excision Repair","SARS-CoV-2 Genome Replication and Transcription","Activation of AMPK downstream of NMDARs","ADORA2B mediat
ed anti-inflammatory cytokines production","Chemokine receptors bind chemokines","MAP kinase activation","Translation initiation complex formation","Replication of the SARS-CoV-2 genome","MAPK targets
/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EIF4E,EIF4G1}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{4E1RCat,328998-25-0,328998250,ChemDiv1_020405,ChemDiv1020405,ChemDiv1-020405,"ChemDiv1 020405",HMS3653K18,BCP14974,AKOS026750190,MCULE-5193578367,MCULE5193578367,AK547745,FT-0700291,FT0700291,SW21977
7-1,SW2197771,T1742,S7370,4E1rcat}

> <pdid>
PD012757

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6617612}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7856   -6.0124    0.0000 C   0  0
   -7.7804   -7.5124    0.0000 C   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 C   0  0
   -6.4736   -9.7579    0.0000 F   0  0
   -9.0873   -5.2670    0.0000 F   0  0
   -2.5981    3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  5  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 22 28  1  0
 10 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18920

> <plate>
PLATE 008

> <well>
H4

> <supplier_cmpd_name>
Cabotegravir

> <ctcr_id>
11750

> <supplier_cmpd_id>
T6098

> <smiles>
C[C@H]1CO[C@H]2N1C(=O)c1c(c(=O)c(cn1C2)C(=O)NCc1c(cc(cc1)F)F)O

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Cabotegravir,1051375-10-0,1051375100,GSK1265744,GSK744,"Cabotegravir (GSK744, GSK1265744)",GSK1265744A,UNII-HMH0132Z1Q,UNIIHMH0132Z1Q,GSK-1265744,S-265744,S265744,"GSK744 (S/GSK1265744)",HMH0132Z1Q,G
SK-1265744A,CAB,"Cabotegravir (USAN:INN)","GSK744 LAP",Vocabria,"GSK744 LA",T6098}

> <pdid>
PD012552

> <targets>
{"HIV integrase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{54713659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.4563  -10.5723    0.0000 O   0  0
    3.9371  -10.3328    0.0000 C   0  0
    4.4699   -8.9297    0.0000 N   0  0
    3.5235   -7.7682    0.0000 C   0  0
    3.9044   -6.3174    0.0000 S   0  0
    2.6429   -5.5074    0.0000 C   0  0
    2.4007   -4.0271    0.0000 C   0  0
    0.9977   -3.4965    0.0000 C   0  0
    0.7524   -2.0159    0.0000 N   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -1.8115   -2.4389    0.0000 O   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -0.1633   -4.4465    0.0000 C   0  0
    0.0789   -5.9268    0.0000 C   0  0
    1.4819   -6.4573    0.0000 C   0  0
    2.0260   -7.8542    0.0000 N   0  0
    4.8850  -11.4964    0.0000 C   0  0
    4.3546  -12.8995    0.0000 C   0  0
    5.3044  -14.0605    0.0000 C   0  0
    6.7847  -13.8184    0.0000 C   0  0
    7.3152  -12.4153    0.0000 C   0  0
    6.3654  -11.2544    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 12  1  0
 16 21  1  0
 21 12  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25  4  2  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18921

> <plate>
PLATE 008

> <well>
H5

> <supplier_cmpd_name>
NVP 231

> <ctcr_id>
8359

> <supplier_cmpd_id>
T1933

> <smiles>
O=C(Nc1sc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2n1)c6ccccc6

> <pd_targets>
{CERK}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide kinase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{CERK}

> <broad_moa>
{"ceramidase inhibitor"}

> <synonyms>
{NVP231,"NVP 231",362003-83-6,362003836,"362003 83 6","N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide","N(2benzamido1,3benzothiazol6yl)adamantane1carboxamide","N (2 benzamido 1,3 benzot
hiazol 6 yl)adamantane 1 carboxamide",N-(2-(b,N(2(b,T1933,3960}

> <pdid>
PD003702

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4096211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1984   -5.9978    0.0000 C   0  0
   -5.2010   -7.4978    0.0000 O   0  0
   -6.4971   -5.2455    0.0000 N   0  0
   -7.7984   -5.9933    0.0000 C   0  0
   -9.0971   -5.2410    0.0000 C   0  0
   -9.0919   -3.7410    0.0000 C   0  0
  -10.3884   -2.9865    0.0000 C   0  0
  -11.6900   -3.7320    0.0000 C   0  0
  -12.9865   -2.9775    0.0000 F   0  0
  -11.6952   -5.2320    0.0000 C   0  0
  -10.3987   -5.9865    0.0000 C   0  0
  -10.4040   -7.4865    0.0000 F   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -6.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26  8  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  6  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18922

> <plate>
PLATE 008

> <well>
H6

> <supplier_cmpd_name>
Dolutegravir

> <ctcr_id>
7592

> <supplier_cmpd_id>
T6198

> <smiles>
CC1CCOC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O

> <pd_targets>
{ABCG2,CYP3A4,SIGMAR1,TMEM97,POL,SLC22A2,SLC18A3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Primary active transporter","Cytochrome P450","Electrochemical transporter","ATP-binding cassette","Cytochrome P450 family 3",
"SLC superfamily of solute carriers","ABCG subfamily","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Transporters,Enzymes,"Other protein targets","ATP-binding cassette transporter family","Cytochrome P450","Sigma receptors","SLC superfamily of solute carriers","ABCG subfamily","CYP3 family","SLC22 f
amily of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Neuronal System","Abacavir transport and metabolism","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Transmissio
n across Chemical Synapses","Abacavir transmembrane transport","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions
 and amine compounds","Neurotransmitter release cycle","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Acetylcholine Neurotransmitter 
Release Cycle","Biosynthesis of maresins","Organic cation transport","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP3A4,CYP3A5,CYP3A7,POU2F2,UGT1A1}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{FGD6SPP2VH,UNII-FGD6SPP2VH,UNIIFGD6SPP2VH,"Dolutegravir S,S-isomer","Dolutegravir S,Sisomer",CHEMBL4303416,SCHEMBL16440366,ZINC147965934,SW219312-1,SW2193121,1357289-37-2,1357289372,T6198,S2667,Dolut
egravir,"Dolutegravir (GSK1349572)"}

> <pdid>
PD009167

> <targets>
{Integrase}

> <classes>
{}

> <pubchem_cids>
{117853645}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1919    1.5058    0.0000 Cl  0  0
    6.4933    0.7599    0.0000 C   0  0
    6.4883    2.2599    0.0000 Cl  0  0
    7.7897    1.5144    0.0000 Cl  0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.2993   -0.7296    0.0000 C   0  0
   15.5984   -1.4796    0.0000 C   0  0
   15.5984   -2.9796    0.0000 C   0  0
   14.2994   -3.7296    0.0000 C   0  0
   13.0004   -2.9797    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 S   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18923

> <plate>
PLATE 008

> <well>
H7

> <supplier_cmpd_name>
Salubrinal

> <ctcr_id>
1887

> <supplier_cmpd_id>
T3045

> <smiles>
ClC(Cl)(Cl)C(NC(=O)C=Cc1ccccc1)NC(=S)Nc2cccc3cccnc23

> <pd_targets>
{MAPT,HPGD,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator",Reader,Protease,Bromodomain,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving
 mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Activation of 
AMPK downstream of NMDARs"}

> <broad_targets>
{EIF2S1}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor"}

> <synonyms>
{CBDivE_007039,CBDivE007039,CBDivE-007039,"CBDivE 007039",HMS3268P04,HMS3651H12,AKOS026750638,MCULE-8609977550,MCULE8609977550,AK468720,Q27163670,T3045,S2923,Salubrinal}

> <pdid>
PD010513

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2830510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    8.9899   -3.3789    0.0000 Na  0  3
    6.4893   -5.2669    0.0000 F   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962   -1.5000    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    3.8756   -9.7579    0.0000 F   0  0
    5.1824   -7.5124    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 14  1  0
 23 24  2  0
 21 25  1  1
 15 26  1  0
 26  9  2  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  3  1  0
M  CHG  2   1   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18924

> <plate>
PLATE 008

> <well>
H8

> <supplier_cmpd_name>
Dolutegravir sodium

> <ctcr_id>
11154

> <supplier_cmpd_id>
T2329

> <smiles>
[Na+].Fc1c(CNC(=O)c2c(=O)c([O-])c3n(C[C@@H]4OCC[C@H](N4C3=O)C)c2)ccc(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DOLUTEGRAVIR SODIUM",1051375-19-9,1051375199,Tivicay,"GSK 1349572A",UNII-1Q1V9V5WYQ,UNII1Q1V9V5WYQ,"Dolutegravir (sodium)","GSK1349572 sodiuM salt",CHEBI:76007,GSK1349572A,1Q1V9V5WYQ,"Tivicay (TN)",
"Dolutegravir sodium (USAN)",GSK-1349572A,"Dolutegravir Sodi",T2329,"Dolutegravir sodium"}

> <pdid>

> <targets>
{"HIV integrase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{46216142}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 Cl  0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 12  1  0
  9 19  2  0
  7 20  1  0
 20 21  1  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18925

> <plate>
PLATE 008

> <well>
H9

> <supplier_cmpd_name>
ISRIB

> <ctcr_id>
11430

> <supplier_cmpd_id>
T2027

> <smiles>
O=C(N[C@H]1CC[C@H](NC(COC2=CC=C(Cl)C=C2)=O)CC1)COC3=CC=C(Cl)C=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{EIF2A,EIF2AK3}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor","PERK inhibitor"}

> <synonyms>
{ISRIB,trans-ISRIB,transISRIB,1597403-47-8,1597403478,"ISRIB (trans-isomer)","ISRIB (transisomer)",548470-11-7,548470117,"N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'(cisCyc
lohexane1,4diyl)bis(2(4chlorophenoxy)acetamide)",1597403-48-9,1597403489,"N,N'-((1r,4r)-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'((1r,4r)cyclohexane1,4diyl)bis(2(4chlorophenoxy)ace
tamide)",N,N'-trans-1,N'trans1,4-cyclohexanediylb,4cyclohexanediylb,T2027,T6183}

> <pdid>
PD012842

> <targets>
{PERK}

> <classes>
{MAPK}

> <pubchem_cids>
{1011240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18926

> <plate>
PLATE 008

> <well>
H10

> <supplier_cmpd_name>
Sebacic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T3732

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8056    3.8680    0.0000 C   0  0
    3.3371    5.2929    0.0000 C   0  0
    1.8371    5.2877    0.0000 C   0  0
    1.3786    3.8595    0.0000 O   0  0
    0.9497    6.4949    0.0000 C   0  0
   -0.5412    6.3308    0.0000 O   0  0
    4.2146    6.5095    0.0000 O   0  0
    5.2310    3.4009    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
  4 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18927

> <plate>
PLATE 008

> <well>
H11

> <supplier_cmpd_name>
Avicularin

> <ctcr_id>
12509

> <supplier_cmpd_id>
T6S0117

> <smiles>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Fenicularin,572-30-5,572305,Avicularine,Avicularoside,"Quercetin 3-a-L-arabofuranoside","Quercetin 3aLarabofuranoside",SCHEMBL13182845,DB-053023,DB053023,T6S0117,Avicularin}

> <pdid>
PD086895

> <targets>
{ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{12308704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 40  0  0  0  0            999 V2000
   -1.7395   -4.1208    0.0000 C   0  0
   -3.1496   -3.6092    0.0000 C   0  0
   -4.3148   -4.5538    0.0000 C   0  0
   -4.6636   -2.7035    0.0000 O   0  0
   -3.7579   -1.4329    0.0000 C   0  0
   -4.7853   -0.4055    0.0000 C   0  0
   -4.3932    1.0003    0.0000 C   0  0
   -5.4383    2.0763    0.0000 O   0  0
   -2.9739    1.3518    0.0000 O   0  0
   -1.9465    0.3109    0.0000 C   0  0
   -2.3521   -1.0814    0.0000 C   0  0
   -1.0544   -0.2839    0.0000 C   0  0
   -1.1084    1.2166    0.0000 C   0  0
    0.1622    2.0141    0.0000 C   0  0
    1.5005    1.2977    0.0000 C   0  0
    1.4394    2.7965    0.0000 C   0  0
    2.7576    2.1088    0.0000 C   0  0
    4.1094    1.3923    0.0000 O   0  0
    4.1634    0.0000    0.0000 C   0  0
    5.5083   -0.6644    0.0000 O   0  0
    2.8793   -0.9057    0.0000 C   0  0
    1.5951   -1.7032    0.0000 O   0  0
    1.5140   -0.2028    0.0000 C   0  0
    0.2568   -1.0003    0.0000 C   0  0
    1.1416   -1.4664    0.0000 C   0  0
    0.3109   -2.5143    0.0000 C   0  0
    1.6363   -3.2166    0.0000 O   0  0
   -0.9598   -3.3118    0.0000 C   0  0
   -2.2980   -2.5954    0.0000 C   0  0
    2.6934    3.6081    0.0000 C   0  0
    3.8630    4.5264    0.0000 C   0  0
    3.3298    5.9284    0.0000 O   0  0
    1.8317    5.8547    0.0000 C   0  0
    1.4388    4.4070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 21  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 11  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18928

> <plate>
PLATE 008

> <well>
H12

> <supplier_cmpd_name>
Limonin

> <ctcr_id>
1644

> <supplier_cmpd_id>
T2728

> <smiles>
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7

> <pd_targets>
{CYP3A4,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Abacavir transport and metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs"
,"Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{MLS002607979,"Evodia fruit",SMR001526737,"Limonoate D-ring-lactone","Limonoate Dringlactone",3-furyl(tetramethyl)(?)trione,3furyl(tetramethyl)(?)trione,NSC36508,Evodine?,Limone?,"Evodia fruit (TN)","
Evodia fruit (JP15)",MLS006012032,CHEMBL2004366,NSC-36508,NSC407309,AKOS000591711,AKOS024304398,MC,T2728,"NSC 36508",Limonin,LIMONIN}

> <pdid>
PD000435

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{235284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.7117    6.2067    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
    0.0087    4.2583    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    2.3700   -2.2300    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    3.5100    0.3100    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    5.7329    2.3666    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18929

> <plate>
PLATE 008

> <well>
H13

> <supplier_cmpd_name>
Corynoxeine

> <ctcr_id>
12042

> <supplier_cmpd_id>
T6S0655

> <smiles>
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{51014-29-0,51014290,630-94-4,630944,FT-0689653,FT0689653,T6S0655,T6S0654,Corynoxeine,Isocorynoxeine}

> <pdid>
PD086904

> <targets>
{5-HT,5-HT Receptor}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{73081505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 38  0  0  1  0            999 V2000
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2925   -3.7494    0.0000 N   0  0
    1.2859   -5.2502    0.0000 C   0  0
    2.5818   -6.0055    0.0000 O   0  0
   -0.0167   -5.9957    0.0000 C   0  0  1  0  0  0
   -0.0234   -7.4965    0.0000 N   0  0
   -1.3260   -8.2420    0.0000 C   0  0
   -2.6219   -7.4866    0.0000 O   0  0
   -1.3326   -9.7428    0.0000 O   0  0
   -2.6345  -10.4878    0.0000 C   0  0
   -1.3149   -5.2426    0.0000 C   0  0
   -2.6160   -5.9891    0.0000 C   0  0
   -2.6121   -4.4893    0.0000 C   0  0
   -1.3114   -3.7426    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8841   -9.7570    0.0000 C   0  0
    3.8792  -11.2568    0.0000 C   0  0
    5.1755  -12.0111    0.0000 C   0  0
    9.0776  -12.7726    0.0000 O   0  0
    9.0755  -14.2726    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 10 32  1  1
  4 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  1 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18930

> <plate>
PLATE 008

> <well>
H14

> <supplier_cmpd_name>
Des(benzylpyridyl) Atazanavi

> <ctcr_id>
12510

> <supplier_cmpd_id>
T1883

> <smiles>
C(=O)(N[C@H](C(=O)NNC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)C(C)(C)C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Des(benzylpyridyl) Atazanavi","Des(benzylpyridyl) Atazanavir",1192224-24-0,1192224240,CHEMBL3526717,EX-A365,EXA365,MFCD28023587,ZINC98043808,T1883}

> <pdid>
PD055868

> <targets>
{"HIV-1 protease"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{91799105}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 71  0  0  1  0            999 V2000
    1.2889   -5.8027    0.0000 C   0  0  1  0  0  0
    2.2806   -4.6772    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9733    0.0000 C   0  0  2  0  0  0
    4.2300   -6.3948    0.0000 C   0  0  1  0  0  0
    3.2383   -7.5202    0.0000 C   0  0  2  0  0  0
    1.7678   -7.2242    0.0000 O   0  0
    3.7204   -8.9416    0.0000 C   0  0
    2.7318  -10.0697    0.0000 O   0  0
    5.7005   -6.6908    0.0000 O   0  0
    4.4122   -4.2230    0.0000 O   0  0
    1.9614   -3.7296    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
    0.8112   -4.3783    0.0000 C   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9120    0.0000 C   0  0
   -4.5940   -4.6171    0.0000 C   0  0
   -5.5859   -5.7435    0.0000 C   0  0
   -7.0566   -5.4488    0.0000 C   0  0
   -5.2661   -6.6910    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1980    2.9955    0.0000 C   0  0  1  0  0  0
    6.4997    3.7410    0.0000 C   0  0  1  0  0  0
    7.7962    2.9865    0.0000 C   0  0  2  0  0  0
    7.7910    1.4865    0.0000 C   0  0  1  0  0  0
    6.4894    0.7410    0.0000 C   0  0  2  0  0  0
    5.1929    1.4955    0.0000 O   0  0
    6.4873   -0.7598    0.0000 C   0  0
    7.7848   -1.5125    0.0000 O   0  0
    9.0874    0.7320    0.0000 O   0  0
    9.0978    3.7320    0.0000 O   0  0
    6.5019    5.2418    0.0000 O   0  0
    5.2037    5.9949    0.0000 C   0  0  1  0  0  0
    5.2036    7.4949    0.0000 C   0  0  1  0  0  0
    3.9046    8.2450    0.0000 C   0  0  2  0  0  0
    2.6056    7.4950    0.0000 C   0  0  1  0  0  0
    2.6055    5.9950    0.0000 C   0  0
    3.9045    5.2450    0.0000 O   0  0
    1.3065    8.2450    0.0000 O   0  0
    3.9047    9.7450    0.0000 O   0  0
    6.5027    8.2449    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
 34 25  1  0
 34 35  1  6
 35 36  1  0
 37 36  1  1
 37 21  1  0
 37 24  1  0
 36 38  1  6
 33 39  1  6
 30 40  1  6
 29 41  1  0
 29 42  1  0
 27 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
 55 54  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  1
 57 62  1  6
 56 63  1  1
 25 64  1  6
 24 65  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18931

> <plate>
PLATE 008

> <well>
H15

> <supplier_cmpd_name>
Notoginsenoside R1

> <ctcr_id>
11889

> <supplier_cmpd_id>
T2961

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(C[C@@H]([C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)C)O)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1
[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside R1",80418-24-2,80418242,notoginsenoside-R1,notoginsenosideR1,"Sanchinoside R1",UNII-Z62692362Z,UNIIZ62692362Z,CHEBI:77149,MFCD00210535,Z62692362Z,"O-Acetylseudolaric acid C","OAcetyl
seudolaric acid C",CHEMBL507115,C47H80O18,"(20S)-ginsenoside R1","(20S)ginsenoside R1","HSDB 8111",HY-N0615,HYN0615,s3785,AKOS02531147,T2961}

> <pdid>
PD056363

> <targets>
{Others,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{441934}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    0.3640   -4.1274    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5248    2.0135    0.0000 C   0  0
    3.9474    2.0941    0.0000 C   0  0
    3.0853    3.3217    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 N   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18932

> <plate>
PLATE 008

> <well>
H16

> <supplier_cmpd_name>
Nevirapine

> <ctcr_id>
1212

> <supplier_cmpd_id>
T1595

> <smiles>
Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12

> <pd_targets>
{"REVERSE TRANSCRIPTASE",POL,MAPK1,GAG-POL,ALDH1A1,POLB,LMNA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Hydrolase,Kinase,Protease,Transferase,Oxidoreductase,"Protein Kinase","Aspartic protease","CMGC protein kinase group","Aspartic protease AA clan"
,"CMGC protein kinase MAPK family","Aspartic protease A2A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"DNA Repair","Cell Cycle","Innate Immune System","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","HIV Infe
ction","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Ethanol oxidation","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Exci
sion Repair","Mitotic Anaphase","MAP kinase activation","Integration of provirus","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","In
itiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2A6,CYP2B6,CYP2C9,CYP2D6,CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{nevirapine,129618-40-2,129618402,Viramune,BI-RG-587,BIRG587,"Nevirapine anhydrous","BIRG 0587","Viramune XR",NVP,UNII-99DK7FVK1H,UNII99DK7FVK1H,"Nevirapine (Viramune)",BIRG-0587,BIRG0587,CHEMBL57,"11
-CYCLOPROPYL-4-METHYL-5H-DIPYRIDO(3,2-B:2',3'-E)(1,4)DIAZEPIN-6(11H)-ONE","11CYCLOPROPYL4METHYL5HDIPYRIDO(3,2B:2',3'E)(1,4)DIAZEPIN6(11H)ONE",MFCD00866928,NE,T1595,SAM001246551,Nevirapine,CPD000048458
}

> <pdid>
PD000851

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{4463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2115    3.8621    0.0000 C   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.6813    4.6685    0.0000 C   0  0
    3.2157    6.0944    0.0000 C   0  0
    1.7480    6.4042    0.0000 C   0  0
    0.7459    5.2880    0.0000 N   0  0
   -0.7533    5.2861    0.0000 N   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -2.6386    3.3846    0.0000 C   0  0
   -3.0530    1.9485    0.0000 C   0  0
   -4.5093    1.5889    0.0000 C   0  0
   -5.5488    2.6704    0.0000 C   0  0
   -5.1320    4.1113    0.0000 C   0  0
   -3.6757    4.4708    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18933

> <plate>
PLATE 008

> <well>
H17

> <supplier_cmpd_name>
FR180204

> <ctcr_id>
11454

> <supplier_cmpd_id>
T1956

> <smiles>
Nc1c2cc(nnc2n[nH]1)c1c2ccccn2nc1c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPK1,MAPK3}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{865362-74-9,865362749,"FR 180204",FR180204,FR-180204,"ERK inhibitor II","5-(2-PHENYLPYRAZOLO(1,5-A)PYRIDIN-3-YL)-1H-PYRAZOLO(3,4-C)PYRIDAZIN-3-AMINE","5(2PHENYLPYRAZOLO(1,5A)PYRIDIN3YL)1HPYRAZOLO(3,4
C)PYRIDAZIN3AMINE",CHEMBL259551,"5-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2H-pyrazolo(3,4-c)pyridazin-3-amine","5(2phenylpyrazolo(1,5a)pyridin3yl)2Hpyrazolo(3,4c)pyridazin3amine",C18H13N7,5-(2-,5(2,T19
56}

> <pdid>

> <targets>
{ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{11493598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 N   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7447   -0.3952    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0141   -5.9954    0.0000 C   0  0
    1.3157   -6.7409    0.0000 N   0  0
   -5.1828   -6.0130    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  3  0
 19 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18934

> <plate>
PLATE 008

> <well>
H18

> <supplier_cmpd_name>
Doravirine

> <ctcr_id>
12511

> <supplier_cmpd_id>
T3632

> <smiles>
Cn1c(n[nH]c1=O)Cn1ccc(c(c1=O)Oc1cc(cc(c1)C#N)Cl)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{2KW,Doravirine,1338225-97-0,1338225970,MK-1439,MK1439,Pifeltro,UNII-913P6LK81M,UNII913P6LK81M,"Doravirine (MK-1439)","Doravirine (MK1439)",913P6LK81M,"Doravirine (USAN:INN)",4ncg,"Pifeltro (TN)","MK 
1439","Doravirine, MK-1439","Doravirine, MK1439","Doravirine; MK-1439","Doravirine; MK1439",MK-1439(Doravirine),MK1439(Doravirine),C17H11ClF3N5O3,Doravir,T3632}

> <pdid>

> <targets>
{HIV-1,HIV,Reverse Transcriptase}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{58460047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    5.2089   -5.9859    0.0000 I   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 F   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 O   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0983   -0.7369    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18935

> <plate>
PLATE 008

> <well>
H19

> <supplier_cmpd_name>
AZD8330

> <ctcr_id>
195

> <supplier_cmpd_id>
T6083

> <smiles>
CN1C(=O)C(=CC(=C1Nc2ccc(I)cc2F)C(=O)NOCCO)C

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP3K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{AZD8330,869357-68-6,869357686,AZD-8330,ARRY-424704,ARRY424704,ARRY-704,ARRY704,"AZD 8330",UNII-G4990BOZ66,UNIIG4990BOZ66,G4990BOZ66,"ARRY-424704, ARRY-704","ARRY424704, ARRY704",C16H17FIN3O4,"ARRY 42
4704",MLS006011055,SCHEMBL388533,GTPL8474,CHEMBL3182621,CHEBI:91424,DTXSID50235986,QCR-188,QCR188,SYN1195,BCPP000359,HMS3,T6083,S2134}

> <pdid>
PD010850

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{16666708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 S   0  0
   -1.2649   -2.2533    0.0000 O   0  0
   -2.5776   -4.5353    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 14 16  2  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18936

> <plate>
PLATE 008

> <well>
H20

> <supplier_cmpd_name>
BMS-707035

> <ctcr_id>
1577

> <supplier_cmpd_id>
T6420

> <smiles>
CN1C(=O)C(=C(N=C1N2CCCC[S]2(=O)=O)C(=O)NCc3ccc(F)cc3)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{EX-A2383,EXA2383,ZINC3842433,ABP000916,s1366,BCP9000435,BMS-707035,BMS707035,729607-74-3,729607743,"BMS 707035",UNII-7PR4P7YOKT,UNII7PR4P7YOKT,7PR4P7YOKT,"HIV Integrase Inhibitor",CHEMBL486226,SCHEMB
L6095261,BCPP000324,HMS3654F19,BCP02412,CCG-268769,CCG268769,CS-0493,CS0493,NCGC00346512-01,NCGC0034651201,NCGC0034,T6420,S1366}

> <pdid>
PD011013

> <targets>
{Integrase,HIV,HIV Integrase}

> <classes>
{Microbiology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54682040}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 N   0  0
    8.5462   -0.3118    0.0000 C   0  0  2  0  0  0
    9.4261   -1.5277    0.0000 C   0  0
    8.8143   -2.8972    0.0000 O   0  0
    9.1568    1.0592    0.0000 C   0  0
   10.6483    1.2189    0.0000 C   0  0
   11.2558    2.5903    0.0000 C   0  0
   10.3718    3.8022    0.0000 C   0  0
    8.8804    3.6426    0.0000 C   0  0
    8.2729    2.2711    0.0000 C   0  0
   12.7473    2.7500    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18937

> <plate>
PLATE 008

> <well>
H21

> <supplier_cmpd_name>
Ulixertinib

> <ctcr_id>
11915

> <supplier_cmpd_id>
T7005

> <smiles>
[nH]1c(cc(c1)c1cc(ncc1Cl)NC(C)C)C(=O)N[C@H](CO)c1cc(ccc1)Cl

> <pd_targets>
{MAPK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{Ulixertinib,869886-67-9,869886679,VRT752271,BVD-523,BVD523,UNII-16ZDH50O1U,UNII16ZDH50O1U,"Ulixertinib (INN)","Ulixertinib (BVD-523)","Ulixertinib (BVD523)","Ulixertinib (BVD-523, VRT752271)","Ulixer
tinib (BVD523, VRT752271)",16ZDH50O1U,CHEMBL3590106,"869886-67-9 (free base)","869886679 (free base)","Ulixertinib (BVD-523,VRT752271)","Ulixertinib (BVD523,VRT752271)","BVD523 HCl",T7005}

> <pdid>
PD012525

> <targets>
{ERK,ERK2}

> <classes>
{MAPK,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{11719003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.9890    5.0368    0.0000 C   0  0  2  0  0  0
    4.4475    4.6864    0.0000 C   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0  1  0  0  0
    2.2051    3.7579    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.9792   -5.0003    0.0000 C   0  0
   -2.7246   -3.6987    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    2.4187    6.4223    0.0000 C   0  0
    3.3337    7.6109    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
  1 20  1  6
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18938

> <plate>
PLATE 008

> <well>
H22

> <supplier_cmpd_name>
Abacavir

> <ctcr_id>
11184

> <supplier_cmpd_id>
T1267

> <smiles>
[C@H]1(C=C[C@@H](C1)n1cnc2c1nc(nc2NC1CC1)N)CO

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE",ALB}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{abacavir,136470-78-5,136470785,Ziagen,UNII-WR2TIP26VS,UNIIWR2TIP26VS,1592U89,CHEBI:421707,WR2TIP26VS,"136470-78-5 (free base)","136470785 (free base)",MFCD00903850,ABC,"Abacavir (INN)",(+/-)-Abacavir
,(+/)Abacavir,"Abacavir (INN:BAN)",NSC742406,"Ziagen (TM)(*Succinate salt*)",NCGC00164560-01,NCGC0016456001,136777-48-5,136777485,Epi,T1267,Abacavir}

> <pdid>
PD009146

> <targets>
{"HIV-1 reverse-transcriptase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{441300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   16.8783   -5.3312    0.0000 O   0  0
   15.5751   -6.0740    0.0000 C   0  0
   15.5673   -7.5740    0.0000 O   0  0
   14.2791   -5.3173    0.0000 C   0  0  1  0  0  0
   14.2869   -3.8173    0.0000 C   0  0
   12.9752   -6.0605    0.0000 O   0  0
   11.6791   -5.3037    0.0000 C   0  0
   10.3749   -6.0447    0.0000 C   0  0
    9.0811   -5.2857    0.0000 C   0  0
    9.0914   -3.7857    0.0000 C   0  0
    7.7954   -3.0289    0.0000 C   0  0
    6.4915   -3.7721    0.0000 N   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.3957   -3.0448    0.0000 C   0  0
   10.4062   -1.5448    0.0000 F   0  0
   11.6895   -3.8038    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 29 30  2  0
 30 22  1  0
 10 31  1  0
 31 32  1  0
 31 33  2  0
 33  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18939

> <plate>
PLATE 008

> <well>
I3

> <supplier_cmpd_name>
CP671305

> <ctcr_id>
12512

> <supplier_cmpd_id>
T4695

> <smiles>
O=C(O)[C@@H](C)Oc4ccc(CNC(=O)c3cccnc3Oc1ccc2OCOc2c1)c(F)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00248048-01,NCGC0024804801,NCGC00254378-01,NCGC0025437801,HY-101803,HY101803,CP671305,445295-04-5,445295045,CP-671305,UNII-9LH034R9R9,UNII9LH034R9R9,9LH034R9R9,DSSTox_CID_27282,DSSToxCID27282,DSS
Tox-CID-27282,"DSSTox CID 27282",DSSTox_RID_82236,DSSToxRID82236,DSSTox-RID-82236,"DSSTox RID 82236",DSSTox_GSID_47282,DSSToxGSID47282,DSSTox-GSID-47282,"DSSTox GSID 47282",SCHEMBL2154519,CHEMBL318216
4,DTXSID6047282,"CP 671305 - Bio-X","CP 671305  BioX",EX-A1899,EXA1899,Tox21_300446,Tox21300446,Tox21-300446,"Tox21 300446",CS-6774,CS6774,C,T4695}

> <pdid>
PD094726

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{9955578}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -9.1207   12.7340    0.0000 O   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -9.1094    9.7310    0.0000 O   0  0
   -9.1021    8.2310    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18940

> <plate>
PLATE 008

> <well>
I4

> <supplier_cmpd_name>
Curcumin

> <ctcr_id>
5068

> <supplier_cmpd_id>
T1516

> <smiles>
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{curcumin,458-37-7,458377,Diferuloylmethane,"Natural yellow 3","Turmeric yellow",Curcuma,Turmeric,"Indian saffron","Kacha haldi",Gelbwurz,"Curcumin I",Souchet,Haidr,Halad,Haldar,Halud,"Merita earth","
Terra Merita","Yellow Ginger",(1E,6E)-1,6E)1,7-Bis(4-hy,7Bis(4hy,T1516,81025,NSC32982,"NSC 32982
NSC 32982",Curcumin}

> <pdid>
PD003342

> <targets>
{Autophagy,Epigenetic Reader Domain,Ferroptosis,Histone Acetyltransferase,Influenza Virus,Keap1-Nrf2,Mitophagy}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Epigenetics,NF-ºB}

> <pubchem_cids>
{969516}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5929   -4.6844    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  2  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18941

> <plate>
PLATE 008

> <well>
I5

> <supplier_cmpd_name>
Diprophylline

> <ctcr_id>
4616

> <supplier_cmpd_id>
T0892

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O

> <pd_targets>
{AMPC,PDE3A,PDE4A,PDE4B,PDE4C,PDE4D,ADORA1,ADORA2A,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Hydrolase,Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Phosphodiesterase 4","Small molecule receptor (family A GPC
R)","Phosphodiesterase 3A","Phosphodiesterase 4A","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4D","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Signaling by GPCR","Infectious disease",Mitotic,"GPCR downstream signalling","GPCR ligand binding","Leishmania infection","M Phase","G alpha (s) signalling
 events","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Opioid Signalling","Nucleotide-like (puriner
gic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","DARPP-32 events","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines product
ion","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE4A}

> <broad_moa>
{"adenosine receptor antagonist","phosphodiesterase inhibitor"}

> <synonyms>
{dyphylline,Diprophylline,479-18-5,479185,"7-(2,3-Dihydroxypropyl)theophylline","7(2,3Dihydroxypropyl)theophylline",Diphylline,Lufyllin,Neothylline,Diprophyllin,Glyphylline,Aristophyllin,Diprofilline,
Dipropylline,Neutrafillina,Neutraphyllin,Neutraphylline,Neutroxantina,Propy,T0892,1500269,Prestw-33,DYPHYLLINE}

> <pdid>
PD002354

> <targets>
{}

> <classes>
{bronchodilator,"PDE inhibitor",vasodilator}

> <pubchem_cids>
{3182}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5973   -7.5101    0.0000 C   0  0
    2.5952   -6.0101    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 15  1  0
 22 23  2  0
 23 12  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18942

> <plate>
PLATE 008

> <well>
I6

> <supplier_cmpd_name>
PFI-4

> <ctcr_id>
11459

> <supplier_cmpd_id>
T1973

> <smiles>
COc1ccccc1C(=O)Nc1c(cc2n(C)c(=O)n(C)c2c1)N1CCCC1

> <pd_targets>
{BRD4,TAF1,BRPF1,BRD1,BRPF3,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Bromodomain,"Methyl-lysine/arginine binding protein","PWWP domain","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family","TAF1 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","HIV Infection","Generic Transcription Pathway","Potential therapeutics for SARS
","HIV Life Cycle","Transcriptional Regulation by TP53","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylation"
,"HIV Transcription Initiation","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynapt
ic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{BRPF1}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{PFI-4,PFI4,900305-37-5,900305375,"PFI 4",CHEMBL3356143,GTPL8575,EX-A823,EXA823,BCP23818,ZINC6794685,BDBM50032927,MFCD14744412,s7906,STL436496,AKOS000482438,CCG-268406,CCG268406,CS-4866,CS4866,MCULE-9
591292886,MCULE9591292886,"PFI-4, >=98 (HPLC)","PFI4, >=98 (HPLC)",NCGC00476204-01,NCGC0047620401,AK316825,AS-55836,AS55836,BP-25373,BP25373,HY-18664,HY18664,FT-070,FT070,T1973}

> <pdid>
PD000017

> <targets>
{BRPF1,BRPF2,BRPF3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{40642506}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 52  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0134    5.9950    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -6.4920    0.7545    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0
   -7.7802    3.0098    0.0000 C   0  0
   -6.4775    3.7535    0.0000 O   0  0
   -9.0901    0.7635    0.0000 C   0  0
  -10.3865    1.5180    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0
  -10.3968   -1.4820    0.0000 O   0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -7.8040   -2.9910    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2051   -5.9984    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 30  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 41 47  2  0
 47 24  1  0
 47 48  1  0
 48  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18943

> <plate>
PLATE 008

> <well>
I7

> <supplier_cmpd_name>
Icariin

> <ctcr_id>
2172

> <supplier_cmpd_id>
T2855

> <smiles>
COc1ccc(cc1)C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)c(CC=C(C)C)c4O2

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Icariine,Icarrin,C33H40O15,SCHEMBL7738609,HMS3369E05,HMS3393J13,HMS3656K03,NSC708926,MCULE-8193022631,MCULE8193022631,NSC-708926,AK168109,FT-0603423,FT0603423,FT-0631425,FT0631425,I0862,W-2734,W2734,
S2312,Icariin}

> <pdid>
PD000540

> <targets>
{PDE,Autophagy,Phosphodiesterase (PDE),PPAR}

> <classes>
{Metabolism,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5471129}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5973   -7.5101    0.0000 C   0  0
    2.5952   -6.0101    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 15  1  0
 22 23  2  0
 23 12  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18944

> <plate>
PLATE 008

> <well>
I8

> <supplier_cmpd_name>
GSK 5959

> <ctcr_id>
11458

> <supplier_cmpd_id>
T1972

> <smiles>
COc1ccccc1C(=O)Nc1c(cc2n(C)c(=O)n(C)c2c1)N1CCCCC1

> <pd_targets>
{BRD4,TAF1,BRPF1,BRD1,BRPF3,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Bromodomain,"Methyl-lysine/arginine binding protein","PWWP domain","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","Bromodomain kinase
 (BRDK) family","TAF1 family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","HIV Infection","Generic Transcription Pathway","Potential therapeutics for SARS
","HIV Life Cycle","Transcriptional Regulation by TP53","Late Phase of HIV Life Cycle","Regulation of TP53 Activity","Transcription of the HIV genome","Regulation of TP53 Activity through Acetylation"
,"HIV Transcription Initiation","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynapt
ic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{BRPF1}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{901245-65-6,901245656,GSK-5959,GSK5959,"GSK 5959","compound 3 (PMID: 25408830)",CHEMBL1522313,"N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide","N(1,3dimethyl2oxo6piperidi
n1ylbenzimidazol5yl)2methoxybenzamide","CID 15990224",4uye,GTPL7811,HMS1821D17,BCP16039,EX-A2263,EXA2263,ZINC8594565,BDBM50032912,T1972}

> <pdid>
PD012425

> <targets>
{BRPF1,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{15990224}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18945

> <plate>
PLATE 008

> <well>
I9

> <supplier_cmpd_name>
Luteolin

> <ctcr_id>
5413

> <supplier_cmpd_id>
T1027

> <smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{AKR1B1,NA,ACHE,TOP1,CYP1A1,LMNA,MAPT,HIF1A,ADORA1,MMP12,FLT3,MAPK14,LCK,XDH,CDK2,CD38,FASN,ELANE,REP,CYP3A4,UREA,UREB,TTR,IP6K2,BLM,POLB,SMN1,PARP1,CA7,FABZ,FABI,GLO1,CYP1B1,RECQL,RORC,ALOX12,DPP3,GS
K3A,GSK3B,CYP1A2,KDM4E,THRB,LOX1.1,AURKB,PRSS1,NANH,MMP2,TNKS,DPP4,ALOX15,GPR35,MMP3,MMP9,TNKS2,PBRM1,CSNK2A2,CSNK2B,LEF,GAA,APP,CA12,POL,AMY1A,KMT2A,MEN1,GALK1,HSD17B10,ALDH1A1,MEX-5,PIM1,CA3,CA4,DAP
K1,MAOA,NKX2-5,MMP13,SYK,ALOX5,CDK5,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,PSIP1,DXR,CA2,HPGD,POS-1,CSNK2A1,CSNK2A3,FABG,LAP3,MAOB,TSHR,CA1,GLA,CYP2D6,CYP2C9,ARG1,IPMK,CYP2C19,FFP,MAPK10,PTGS2,AKR1B10,NOX4,ABC
B1,PPARG,PSMB5,GATA4,SLC6A3,NS3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Membrane receptor","Secreted protein","Epigenetic regulator","Unclassified protein",Transporter,Oxidoreductase,Hydrola
se,Isomerase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Kinase,Transferase,Reader,Lyase,"Nuclear receptor",Eraser,"Primary active transporter","Electrochemical transporter","Cyto
chrome P450 family 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Serine protease","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","ATP-binding cassette","Threonine protease","SLC superfamily
 of solute carriers","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Metallo protease MAM clan","TK protein kinase group","CMGC protein kinase group","Serine protease PA clan",
"Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 1B","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor 
subfamily 1 group A","Other protein kinase group","Serine protease SC clan","Carboxylic acid receptor","CAMK protein kinase group","Cysteine protease CA clan","Metallo protease MF clan","Glycohormone 
receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Threonine protease PBT clan","SLC06 neurotransmitter transporter fami
ly","ABCG subfamily","Cytochrome P450 1A1","Adenosine receptor","Metallo protease M10A subfamily","Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src 
family","CMGC protein kinase CDK family","Serine protease S1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M49 famil
y","CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M1 family","Other protein kinase AUR family","Serine protease S9B subfamily","Kynurenic ac
id receptor","Other protein kinase CK2 family","Metallo protease M34 family","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Cysteine protease 
C1A family","Metallo protease M17 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group C member 3","Threonine protease T1A subfamily",
"CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Acetylcholine turnover","DNA topoisomerases","Cytochrome P450","G protein-coupled receptors","Peptidases and proteina
ses","Catalytic receptors","Kinases (EC 2.7.x.x)","Abscisic acid receptor complex","2.3.1.-  Acyltransferases","Anti-infective targets",Transthyretin,"Poly ADP-ribose polymerases","Carbonic anhydrases
","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Bromodomain-containing proteins","3.2.1.- Glycosidases","Catecholamine turnover","L-Arginine turnover","NADPH oxidase
s","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP1 family","Adenosine receptors","MA: Metallo (M) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"
CLK families","PA: Serine (S) Peptidases","Viral protein targets","CYP3 family","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SC: 
Serine (S) Peptidases","Orphan and other 7TM receptors","Non-enzymatic BRD containing proteins","CAMK: Calcium/calmodulin-dependent protein kinases","Prostaglandin synthases","MF: Metallo (M) Peptidas
es","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset",Arginase,Cyclooxygenase,"ABCB subfamily","1C. Peroxisome proliferator-activated receptors","PB: Threonine (T) Peptidases","
SLC6 neurotransmitter transporter family","ABCG subfamily","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family"
,"S1: Chymotrypsin","Coronavirus (CoV) proteins","M49: Dipeptidyl-peptidase III","Other protein kinases","S9: Prolyl oligopeptidase","Class A Orphans","Glycogen synthase kinase (GSK) family","PIM fami
ly","Death-associated kinase (DAPK) family","M17: Leucyl aminopeptidase","T1: Proteasome","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","CDK1 subfamily","Aurora kinase (Aur) family","GSK subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Cellular responses to external stimuli","Signal Transduction","Extracellular matrix organization","Immune System",Disease,"Gene exp
ression (Transcription)","DNA Repair","Metabolism of RNA","Developmental Biology","Transport of small molecules","Programmed Cell Death","Metabolism of lipids","Post-translational protein modification
","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Signaling by GPCR","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine K
inases","Innate Immune System","Infectious disease","Metabolism of nucleotides","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","DNA Doub
le-Strand Break Repair","Base Excision Repair","Metabolism of non-coding RNA","Reversible hydration of carbon dioxide","The citric acid (TCA) cycle and respiratory electron transport","Nervous system 
development","Intracellular signaling by second messengers","Peptide hormone metabolism","Diseases of metabolism","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth
 factor receptors and second messengers","O2/CO2 exchange in erythrocytes",Apoptosis,"Inositol phosphate metabolism","Abacavir transport and metabolism","Disorders of transmembrane transporters","Meta
bolism of steroids","Phospholipid metabolism",SUMOylation,"Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to h
ypoxia","GPCR ligand binding","Collagen degradation","Signaling by Insulin receptor","Toll-like Receptor Cascades","HIV Infection","Nucleobase catabolism","Generic Transcription Pathway","Metabolism o
f water-soluble vitamins and cofactors","Complement cascade","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interferon Signaling","Homo
logy Directed Repair","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Influenza Infection","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidance","PIP3 activates AKT signaling","I
ncretin synthesis",secretion,"and inactivation","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Diseases of glycosylation","Branched-chain amino acid catabolism","FLT3 
signaling in disease","Erythrocytes take up carbon dioxide and release oxygen","Caspase activation via extrinsic apoptotic signalling pathway","Leishmania infection","Signaling by Interleukins","Sphin
golipid metabolism","Neutrophil degranulation","Synthesis of IPs in the nucleus","Metabolism of fat-soluble vitamins","Abacavir transmembrane transport","Regulation of mitotic cell cycle","SLC transpo
rter disorders","Metabolism of steroid hormones","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Insulin receptor signa
lling cascade","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Purine catabolism","Transcriptional Regulation by TP53","Nicotinate metabolism","Regulation of cholesterol bios
ynthesis by SREBP (SREBF)","Regulation of Complement cascade","SARS-CoV-1 Infection","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Interferon alpha/beta signaling","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","Pyru
vate metabolism","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Cobalamin (Cbl","vitamin B12) transport and metabolism","EPH-Ephrin signaling","PTEN Regulation",Synthesis,"a
nd inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Glycogen storage diseases","Diseases 
associated with glycosylation precursor biosynthesis","Ethanol oxidation","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Amine Oxidase 
reactions","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","HIV Life Cycle","Interleukin-12 family signaling","Glycosphingolipid metabolism","Virus Assembly and Release
","Retinoid metabolism and transport","Transcriptional Regulation by MECP2","APC/C-mediated degradation of cell cycle proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Pregn
enolone biosynthesis","Synthesis of PC","SUMOylation of DNA replication proteins",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","IRS-me
diated signalling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Activation of gene expression by SREBF (S
REBP)","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Visual phototransduction","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Rep
air","vRNA Synthesis","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","EPH-ephrin mediated repulsion of
 cells","Regulation of PTEN stability and activity","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known","Glycogen st
orage disease type II (GAA)","Defective GALK1 can cause Galactosemia II (GALCT2)","STAT5 activation downstream of FLT3 ITD mutants","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and
 MAOB","RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Early Phase of HIV Life Cycle","Biosynthesis of D-series resolvins","Int
erleukin-12 signaling","Assembly of Viral Components at the Budding Site","MECP2 regulates transcription factors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclea
r Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","PI3K Cascade","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruit
ing them to clathrin adapters","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Biosynthesis of maresin-like SPMs","The canonical retinoid cycle in rods (twiligh
t vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","
Biosynthesis of DPAn-3-derived protectins and resolvins","EGFR Transactivation by Gastrin","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FCGR3A-mediated IL10 synthesis","Bio
synthesis of DPAn-3-derived 13-series resolvins","Integration of provirus","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleuki
n-12 stimulation","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","Presynaptic phase of homo
logous DNA pairing and strand exchange","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 famil
y of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{luteolin,491-70-3,491703,"3',4',5,7-Tetrahydroxyflavone","3',4',5,7Tetrahydroxyflavone",Digitoflavone,Luteolol,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)5,7dihydr
oxy4Hchromen4one",Flacitran,Luteoline,Salifazide,"Weld Lake","Cyanidenon 1470","C.I. Natural Yellow 2","5,7,3',4'-Tetrahydroxyflavone","5,7,3',4'Tetrahydroxyflavone",T1027,S2320,Prestw-870,Luteolin}

> <pdid>
PD010790

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Keap1-Nrf2}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5280445}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    5.1970    1.5097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    7.7858    6.0151    0.0000 Br  0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 18  1  0
 25 26  2  0
 26  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18946

> <plate>
PLATE 008

> <well>
I10

> <supplier_cmpd_name>
OF-1

> <ctcr_id>
12513

> <supplier_cmpd_id>
T2127

> <smiles>
COc1c(NS(=O)(=O)c2c(C)cc(Br)cc2)cc2n(C)c(=O)n(C)c2c1

> <pd_targets>
{BRPF3,BRPF1,BRD1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain,"Methyl-lysine/arginine binding protein","PWWP domain"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Bromodomain-containing proteins","Chromatin modifying enzymes","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containing proteins","Bromodomain kinase
 (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Acetylation"}

> <broad_targets>
{BRD1}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{F,OF-1,OF1,919973-83-4,919973834,"SGC OF-1","SGC OF1","OF 1",CHEMBL3770173,C17H18BrN3O4S,5XE,GTPL9523,AOB6627,BCP14538,EX-A2269,EXA2269,3946AH,BDBM50148549,MFCD26964046,s7681,ZINC28049103,AKOS0004812
48,CCG-269119,CCG269119,CS-3687,CS3687,MCULE-1007409241,MCULE1007409241,"OF-1, >=98 (HPLC)","OF1, >=98 (HPLC)",NCGC00384195-05,NCGC0038419505,AK546890,A,T2127}

> <pdid>
PD000014

> <targets>
{BRPF1B,BRPF2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{35397514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.3501   -2.2517    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 C   0  0
    4.0497   -4.4250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18947

> <plate>
PLATE 008

> <well>
I11

> <supplier_cmpd_name>
Ibudilast

> <ctcr_id>
2237

> <supplier_cmpd_id>
T2137

> <smiles>
CC(C)C(=O)c1c2ccccn2nc1C(C)C

> <pd_targets>
{PDE4B,PDE4C,TSHR,BLM,RORC,CYP2D6,CYP1A2,CYP2C19,PDE4A,CYP3A4,PDE4D,NPSR1,KMT2A,MEN1,ALDH1A1,PDE3A,PDE5A,PDE10A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator",Phosphodiesterase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450",Reader,Oxidoreductase,"Phosphodie
sterase 4","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3",Bromodomain,"Phosphodiesterase 3",
"Phosphodiesterase 5","Phosphodiesterase 10","Phosphodiesterase 4B","Phosphodiesterase 4C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Cytochrom
e P450 family 1A","Cytochrome P450 family 2C","Phosphodiesterase 4A","Cytochrome P450 family 3A","Phosphodiesterase 4D","Short peptide receptor (family A GPCR)","Phosphodiesterase 3A","Phosphodiestera
se 5A","Phosphodiesterase 10A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycoprotein
 hormone receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Neuropeptide S receptor"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Gene expression (Transcription)",Metabolism,Hemostasis,"Signaling by GPCR","Infectious disease","DNA Double-Strand Break Repair","RNA Polymerase II Transcr
iption","Biological oxidations","Metabolism of lipids","Platelet homeostasis","GPCR downstream signalling","Leishmania infection","Homology Directed Repair","Generic Transcription Pathway","Phase I - 
Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","G alpha (i) signalling events","Leishmania parasite growth and 
survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derive
d SPMs","Ethanol oxidation","G alpha (s) signalling events","cGMP effects","Opioid Signalling","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombinatio
n (HRR)","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresins","DARPP-32 events","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing
 and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand 
exchange"}

> <broad_targets>
{IL1B,IL6,PDE3A,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"leukotriene receptor antagonist","phosphodiesterase inhibitor"}

> <synonyms>
{RESTW128,ibudilast,50847-11-5,50847115,Ketas,KC-404,KC404,Ibudilastum,"Ke Tas","Ibudilastum (Latin)","Ibudilast (INN:JAN)",MN-166,MN166,Eyevinal,AV-411,AV411,UNII-M0TTH61XC5,UNIIM0TTH61XC5,"Ketas (TN
)","3-Isobutyryl-2-isopropylpyrazolo(1,5-a)pyridine","3Isobutyryl2isopropylpyrazolo(1,5a)pyridine",2-methyl-1-(2-propan-2-ylpyrazolo(1,2methyl1(2propan2ylpyrazolo(1,5-a)p,5a)p,T2137,Prestw-1286,Ibudil
ast}

> <pdid>
PD002711

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3671}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 24 22  1  6
 24 13  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18948

> <plate>
PLATE 008

> <well>
I12

> <supplier_cmpd_name>
Hydrocortisone acetate

> <ctcr_id>
196

> <supplier_cmpd_id>
T1243

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <pd_targets>
{HIF1A,SERPINA6,LMNA,AMPC,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Other nuclear protein",Enzyme,Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear ho
rmone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Gene expression (Transcription)","Cellular responses to stress","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Cel
lular response to hypoxia","Metabolism of steroids","M Phase","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Metabolism of steroid hormones
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Glucocorticoid biosynthesis","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nucl
ear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"hydrocortisone acetate",50-03-3,50033,"Cortisol 21-acetate","Cortisol 21acetate",Cortell,"Hydrocortisone 21-acetate","Hydrocortisone 21acetate",Cortifoam,"Cortisol acetate",Lanacort,"Cortef acetate"
,Cortacream,Hydrocortisat,Abbocort,Bambicort,Biocortar,Chemysone,Cortaid,Epifoam,Hydrosone,Pabrac,T1243,SAM002264618,Prestw-1486,"Hydrocortisone acetate",CPD000653536}

> <pdid>
PD002303

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5744}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    6.4991   -0.7671    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -5.2041    2.9985    0.0000 C   0  0
   -6.5063    3.7448    0.0000 C   0  0
   -6.5120    5.2448    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 21 28  1  0
 28 17  1  0
 28 29  2  0
 29  8  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18949

> <plate>
PLATE 008

> <well>
I13

> <supplier_cmpd_name>
Dypyridamole

> <ctcr_id>
6477

> <supplier_cmpd_id>
T1618

> <smiles>
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO

> <pd_targets>
{BLM,HPGD,THPO,PDE5A,PDE2A,PDE7A,PDE7B,KMT2A,MEN1,KDM4E,NPSR1,MAPT,HIF1A,LEF,CASP1,CYP2D6,PDE3A,PDE3B,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,USP2,BRCA1,HSD17B10,CASP7,ALDH1A1,GABRA1,PDE11A,ABCB1,PDE10A,I
MPA1,GNAI1,RGS12,GMNN,GAA,CYP3A4,PRUNE1,PDE4A,THRB,TSHR,CYP2C19,PMP22,ALOX15,PDE8A,PDE8B,SLC29A4,PDE1A,PDE1B,PDE1C,LMNA,NFKB1,HSP90AA1,HSP90AB1,RORC,SLC47A1,SLC22A2,SLC29A1,APEX1,CYP2C9,KEAP1,NFE2L2,P
DE4B,PDE4C,PDE4D,ATM,ABCC5,ABCC4,SLC47A2,SLC22A1,ABCB11,PDE9A,ADA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor","Ion channel",Transporter,"Other nuclear protein",Phosphodiesterase,Reader,Er
aser,"Family A G protein-coupled receptor",Protease,"Cytochrome P450",Oxidoreductase,"Ligand-gated ion channel","Primary active transporter",Hydrolase,"Nuclear receptor","Electrochemical transporter",
Kinase,"Phosphodiesterase 5","Phosphodiesterase 2","Phosphodiesterase 7",Bromodomain,"Lysine demethylase","Peptide receptor (family A GPCR)","Metallo protease","Cysteine protease","Cytochrome P450 fam
ily 2","Phosphodiesterase 3","Phosphodiesterase 6","GABA-A receptor","Phosphodiesterase 11","ATP-binding cassette","Phosphodiesterase 10","Cytochrome P450 family 3","Phosphodiesterase 4","Nuclear horm
one receptor subfamily 1","Phosphodiesterase 8","SLC superfamily of solute carriers","Phosphodiesterase 1","Protein Kinase","Phosphodiesterase 5A","Phosphodiesterase 2A","Phosphodiesterase 7A","Jumonj
i domain-containing","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Cysteine protease CD clan","Cytochrome P450 family 2D","Phosphodiesterase 3A","Phosphodiesterase 6A","Cystein
e protease CA clan","Phosphodiesterase 11A","ABCB subfamily","Phosphodiesterase 10A","Cytochrome P450 family 3A","Phosphodiesterase 4A","Nuclear hormone receptor subfamily 1 group A","Glycohormone rec
eptor","Phosphodiesterase 7B","Cytochrome P450 family 2C","Phosphodiesterase 8A","Phosphodiesterase 8B","SLC28 and SLC29 families of nucleoside transporters","Phosphodiesterase 1A","Nuclear hormone re
ceptor subfamily 1 group F","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","ABCC subfamily","Neuro
peptide receptor","Metallo protease M34 family","Cysteine protease C14 family","Cytochrome P450 2D6","Cysteine protease C19 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A 
member 2","Cytochrome P450 2C19","SLC29 Facilitative nucleoside transporter family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","G protein-coupled receptors","Peptid
ases and proteinases","Cytochrome P450","Ligand-gated ion channels","ATP-binding cassette transporter family","Inositol phosphate turnover","3.2.1.- Glycosidases","Nuclear hormone receptors","SLC supe
rfamily of solute carriers","Heat shock proteins","Kinases (EC 2.7.x.x)","Adenosine turnover","Prostaglandin synthases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethyla
ses","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CA: Cysteine (C) Peptidases","GABA<sub>A</sub> recept
ors","ABCB subfamily","Inositol monophosphatase","CYP3 family","1A. Thyroid hormone receptors","Glycoprotein hormone receptors",Lipoxygenases,"SLC28 and SLC29 families of nucleoside transporters","1F.
 Retinoic acid-related orphans","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters",Atypical,"ABCC subfamily","C14: Caspase","C19: Ubiq
uitin-specific protease","SLC29 family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Hemostasis,"Gene expression (Transcription)",Disease,"Neuronal System","Cellular responses to external stimuli","Programmed Cell Death","Cell Cycle","Metabolism of proteins","
Signal Transduction","Developmental Biology","Transport of small molecules","Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Platelet activation","signaling and aggregation","P
latelet homeostasis","RNA Polymerase II Transcription","Infectious disease","Transmission across Chemical Synapses","Cellular responses to stress","Biological oxidations","Metabolism of amino acids an
d derivatives",Apoptosis,"Abacavir transport and metabolism","Inositol phosphate metabolism",Mitotic,"Diseases of metabolism","Post-translational protein modification","Signaling by GPCR","Nervous sys
tem development","SLC-mediated transmembrane transport","Cytokine Signaling in Immune system","Base Excision Repair","Cell Cycle Checkpoints","Metabolism of carbohydrates","Metabolism of nucleotides",
"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Nitric oxide stimulates guanylate cyclase","Generic Transcription Pathwa
y","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Phase I - Functionalization of comp
ounds","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","Abacavir transmembrane transport","Synthesis of IP2",IP,"and Ins in the cytosol","Mitotic G1 phase and G1/S transition"
,"Diseases of carbohydrate metabolism",SUMOylation,"GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of vitamins",nucleosides,"and related molecu
les","M Phase","Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of Abasic Sites (AP sites)","Mitotic G2-G2/M phases","G1/S DNA Damag
e Checkpoints","Glycosaminoglycan metabolism","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Nucleotide salvage","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","cGMP effects","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events
","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type"
,"Apoptotic factor-mediated response","Ethanol oxidation","GABA receptor activation","G1/S Transition","Glycogen storage diseases","SUMO E3 ligases SUMOylate target proteins","G alpha (s) signalling e
vents","Biosynthesis of DPA-derived SPMs","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","
Transcriptional regulation by RUNX3","Organic cation/anion/zwitterion transport","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G2/M Transition","p53-Dependent G1/S DN
A damage checkpoint","Hyaluronan metabolism","Platelet degranulation","Bile acid and bile salt metabolism","Purine salvage","G alpha (i) signalling events","HDR through Homologous Recombination (HRR)"
,"Biosynthesis of D-series resolvins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Post
 NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"Regulation of TP53 Activity","Cytochrome c-mediated apoptotic response","Activation of the pre-replica
tive complex","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Interleukin-1 signaling","R
UNX3 Regulates Immune Response and Cell Migration","Organic cation transport","PCNA-Dependent Long Patch Base Excision Repair","Centrosome maturation","p53-Dependent G1 DNA Damage Response","Hyalurona
n biosynthesis and export","Synthesis of bile acids and bile salts","Opioid Signalling","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activati
on of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Activation of caspases through ap
optosome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation
","Loss of proteins required for interphase microtubule organization from the centrosome","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","DARPP-32 events
","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Autodegra
dation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADA,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,SLC29A1}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{58-32-2,58322,Dipyridamol,Dipyridamine,Persantin,Dipyudamine,Persantine,Curantyl,Stimolcardio,Cardoxin,Kurantil,Stenocardil,Cardioflux,Dipiridamol,Dipyridan,Peridamol,Anginal,Apricor,Coribon,Corosan,
Coroxin,Stenocardiol,Agilease,Chilco,T1618,SAM002264609,1500259,Prestw-142,Dypyridamole,CPD000058382,DIPYRIDAMOLE,Dipyridamole}

> <pdid>
PD002363

> <targets>
{}

> <classes>
{"coronary vasodilator"}

> <pubchem_cids>
{3108}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18950

> <plate>
PLATE 008

> <well>
I14

> <supplier_cmpd_name>
Prednisone

> <ctcr_id>
4035

> <supplier_cmpd_id>
T1018

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{HIF1A,HSD17B10,NR3C1,KMT2A,MEN1,RORC,ALDH1A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 3",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormon
e receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)","Cellular responses to stress","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Bio
logical oxidations","Cellular response to hypoxia","Branched-chain amino acid catabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Transcriptional regulation by RUNX3","Ethanol oxidation","FOXO-mediated transcription of oxidative stress","metabolic and neurona
l genes","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{HSD11B1,NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{prednisone,53-03-2,53032,Dehydrocortisone,Decortin,Deltasone,Meticorten,Orasone,Rectodelt,Ultracorten,Dacortin,Encorton,"1,2-Dehydrocortisone","1,2Dehydrocortisone",Deltacortisone,Deltacortone,Ancort
one,Colisone,Decortancyl,Decortisyl,Deltison,Encortone,Paracort,Prednilon,SAM002264641,Prestw-77,CPD001227202,Prednisone}

> <pdid>
PD001789

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5865}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18951

> <plate>
PLATE 008

> <well>
I15

> <supplier_cmpd_name>
2-(Hydroxymethyl)pyridine

> <ctcr_id>
11694

> <supplier_cmpd_id>
T1112

> <smiles>
OCc1ccccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{(HYDROXYMETHYL)PYRIDIN,2-PYRIDINEMETHANOL,2PYRIDINEMETHANOL,586-98-1,586981,pyridin-2-ylmethanol,pyridin2ylmethanol,Piconol,2-(Hydroxymethyl)pyridine,2(Hydroxymethyl)pyridine,2-Pyridylmethanol,2Pyrid
ylmethanol,2-Pyridinylmethanol,2Pyridinylmethanol,Pyridine-2-methanol,Pyridine2methanol,2-Pyridylcarbinol,2Pyridylcarbinol,"2-Pyridyl carbinol","2Pyridyl carbinol",Pyridine-2-carbinol,Pyridine2carbino
l,2-hydroxymethylpyridine,2hydroxymethylpyridine,(Pyri,T1112}

> <pdid>
PD000171

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{11474}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  1
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18952

> <plate>
PLATE 008

> <well>
I16

> <supplier_cmpd_name>
Cortisone

> <ctcr_id>
4370

> <supplier_cmpd_id>
T2884

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <pd_targets>
{PMP22,CHRM1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamin
e receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","E
GR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Amine ligand-binding receptors","Biosynthesis of maresins","Muscarinic acetylc
holine receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{cortisone,53-06-5,53065,"Kendall's compound E",Andreson,Cortisal,Cortisate,Cortistal,Cortivite,Cortogen,Cortone,"Reichstein's substance FA",Adrenalex,"Reichstein Fa","Wintersteiner's compound F",11-D
ehydro-17-hydroxycorticosterone,11Dehydro17hydroxycorticosterone,17-Hydroxy-11-dehydr,17Hydroxy11dehydr,SAM001246882,Prestw-273,CPD000058334,Cortisone}

> <pdid>
PD000442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   -4.2021   -5.7042    0.0000 C   0  0
   -2.7021   -5.7095    0.0000 C   0  0
   -1.9555   -7.0115    0.0000 O   0  0
   -0.4547   -7.0168    0.0000 C   0  0
    0.2973   -5.7189    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5453   -7.0213    0.0000 C   0  0
    1.7933   -8.3192    0.0000 C   0  0
    0.2933   -8.3170    0.0000 C   0  0
   -0.4563   -9.6172    0.0000 O   0  0
    0.2935  -10.9163    0.0000 C   0  0
    2.5498   -4.4223    0.0000 C   0  0  1  0  0  0
    4.0506   -4.4280    0.0000 C   0  0
    4.7969   -5.7301    0.0000 S   0  0
    5.5422   -7.0318    0.0000 C   0  0
    6.2969   -5.7357    0.0000 O   0  0
    4.0424   -7.0265    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 30 21  1  0
 30 31  1  0
 31 18  1  0
 31 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18953

> <plate>
PLATE 008

> <well>
I17

> <supplier_cmpd_name>
Apremilast

> <ctcr_id>
7552

> <supplier_cmpd_id>
T2923

> <smiles>
CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O

> <pd_targets>
{PDE4B,PDE4D,PDE4A,PDE4C,PDE4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4D","Phosphodiesterase 4A","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Apremilast,608141-41-9,608141419,OTEZLA,CC-10004,CC10004,"CC 10004","Apremilast (CC-10004)","Apremilast (CC10004)",UNII-UP7QBP99PN,UNIIUP7QBP99PN,CHEBI:78540,UP7QBP99PN,CHEMBL514800,C22H24N2O7S,"Apre
milast (USAN:INN)",apremilastum,MFCD18782607,"HSDB 8221","Otezla (TN)","Apremilast (JAN/USAN)",Ap,S8034}

> <pdid>
PD009329

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{11561674}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    9.1483    3.8854    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 O   0  0
    0.9150    6.9601    0.0000 C   0  0
    1.3620    8.3928    0.0000 O   0  0
    2.8261    8.7229    0.0000 C   0  0
    3.8431    7.6204    0.0000 O   0  0
    3.2731   10.1556    0.0000 C   0  0
    4.7372   10.4858    0.0000 C   0  0
    5.1842   11.9185    0.0000 C   0  0
    4.1672   13.0210    0.0000 O   0  5
    6.6475   12.2484    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22  6  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27  5  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35  3  1  0
 35 28  1  0
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18954

> <plate>
PLATE 008

> <well>
I18

> <supplier_cmpd_name>
Methylprodnisolone Sodium Succinate

> <ctcr_id>
4041

> <supplier_cmpd_id>
T0294

> <smiles>
[Na+].C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093A09,AKOS016011114,CCG-213144,CCG213144,"6I+/--Methylprednisolone 21-hemisuccinate sodium salt","6I+/Methylprednisolone 21hemisuccinate sodium salt",T0294,1503255,"Methylprodnisolone Sodium Suc
cinate","METHYLPREDNISOLONE SODIUM SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{44270140}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18955

> <plate>
PLATE 008

> <well>
I19

> <supplier_cmpd_name>
Rolipram

> <ctcr_id>
4196

> <supplier_cmpd_id>
T6644

> <smiles>
COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3

> <pd_targets>
{PDE4A,PDE4C,PDE4D,KMT2A,PDE4B,PDE5A,CYP3A4,MAPK1,KDM4E,BLM,TNF,PDE1A,PDE1B,PDE1C,CREBBP,MAPT,LEF,CYP1A2,ALOX15,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Phosphodiesterase,Reader,Protease,"Cytochrome P450",Kinase,Eraser,"Phosphodiesterase 4",Bromodomain,"Phosphodiesterase 5","Cysteine protease","Cytochr
ome P450 family 3","Protein Kinase","Lysine demethylase","Phosphodiesterase 1","Phosphodiesterase 4A","Phosphodiesterase 4C","Phosphodiesterase 4D","Phosphodiesterase 4B","Phosphodiesterase 5A","Cyste
ine protease CA clan","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Phosphodiesterase 1A","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kina
se MAPK family","CMGC protein kinase ERK1","Other cytosolic protein","Other nuclear protein",Writer,Oxidoreductase,"Histone acetyltransferase","Metallo protease","Cytochrome P450 family 1","p300/CBP f
amily","Metallo protease MAE clan","Cytochrome P450 family 1A","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","2.1.1.43 Histone methyltran
sferases (HMTs)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Other protein targets
","Bromodomain-containing proteins","Eicosanoid turnover","Non-enzymatic BRD containing proteins","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Hemostasis,Metabolism,"Immune System","DNA Repair","Signaling by GPCR","RNA Polymerase II Transcription","Platelet homeostasis","Metabolism of 
lipids","Innate Immune System","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","GPCR downstream signalling","Generic Transcription Pathway","Nitric oxide stimulates guanylate cy
clase","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homology Directed Repair","Signaling by Interleukins","G alpha (i) signalling events","Transcriptional
 regulation by RUNX1","cGMP effects","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin
-10 signaling","Opioid Signalling","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","HDR 
through Homologous Recombination (HRR)","DARPP-32 events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediate
d by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Neuronal System",Disease,"Cell Cycle","Transmission across Chemical Synap
ses","Infectious disease","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Phase I - Functionalization of com
pounds","M Phase","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Bi
osynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis
 of DPAn-3 SPMs","Mitotic Anaphase","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealk
ylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{rolipram,61413-54-5,61413545,"ZK 62711","(R,S)-rolipram","(R,S)rolipram","Rolipramum (Latin)",(+/-)-Rolipram,(+/)Rolipram,4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one,4(3(cyclopentyloxy)4me
thoxyphenyl)pyrrolidin2one,Rolipramum,4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone,4(3(Cyclopentyloxy)4methoxyphenyl)2pyrrolidinone,Adeo,ZK-62711,ZK62711,4-(3-cyclopentyloxy-4-m,4(3cyclopent
yloxy4m,T6644,SAM001246766,Prestw-924,S2127,Rolipram,CPD000058510,"S- (+)-Rolipram"}

> <pdid>
PD002618

> <targets>
{PDE,Bacterial,HIV,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18956

> <plate>
PLATE 008

> <well>
I20

> <supplier_cmpd_name>
Beclomethasone dipropionate

> <ctcr_id>
1210

> <supplier_cmpd_id>
T1127

> <smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Betamethasone 17,21-dipropionate","Betamethasone 17,21dipropionate","BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,Spectrum_001670,Spectrum001670,Spectrum-001670,"Spectrum 001670",SpecPlus_000652,Sp
ecPlus000652,SpecPlus-000652,"SpecPlus 000652",Spectrum2_000406,Spectrum2000406,Spectrum2-000406,"Spectrum2 000406",Spectrum3_000734,Spectrum3000734,Spectrum3-000734,"Spectrum3 000734",Spectrum4_00121
4,Spectrum4001214,Spectrum4-001214,"Spectrum4 001214",Spectrum5_000652,Spectrum5000652,Spectrum5-000652,"Spectrum5 000652",BSPBio_002288,BSPBio002288,BSPBio-002288,"BSPBio 002288",KBioGR_001648,KBioGR
001648,KBioGR-001648,"KBioGR 001648",KBioSS_002150,KBioSS002150,KBioSS-002150,"KBioSS 002150",DivK1c_006,DivK1c006,DivK1c-006,"DivK1c 006",T1559,T1127,1503210,"Betamethasone dipropionate","Beclomethas
one dipropionate","BETAMETHASONE 17,21-DIPROPIONATE"}

> <pdid>
PD001048

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6708733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.0436   -3.3826    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9548   -6.4986    0.0000 C   0  0
    1.5625   -7.8709    0.0000 C   0  0
    3.0540   -8.0302    0.0000 O   0  0
    0.6791   -9.0832    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18957

> <plate>
PLATE 008

> <well>
I21

> <supplier_cmpd_name>
Zomepirac Sodium

> <ctcr_id>
3199

> <supplier_cmpd_id>
T0264

> <smiles>
Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2

> <pd_targets>
{LMNA,SMN1,CYP1A2,TSHR,PTGS2,PTGS1,ALD}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Methyl-lysine/arginine binding protein","Cytoc
hrome P450 family 1","Peptide receptor (family A GPCR)","Tudor domain","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","CYP1 family","Glycoprotein hormone receptors",Cyclooxygenase}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Metabolism,Disease,Mitotic,"Metabolism of non-coding RNA","Biological oxidations","Infectious disease","Metabolism of lipids","M Phase","snRNP Assembly","Phase I - Fu
nctionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by
 substrate type","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"prostaglandin synthesis inhibitor"}

> <synonyms>
{zomepirac,33369-31-2,33369312,"ZOMEPIRAC SODIUM","5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid","5(4Chlorobenzoyl)1,4dimethyl1Hpyrrole2acetic acid","(5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-
pyrrol-2-yl)acetic acid","(5(4Chlorobenzoyl)1,4dimethyl1Hpyrrol2yl)acetic acid",UNII-822G987U9J,UNII822G987U9J,2-(5-(4-chlorobenzoyl)-1,2(5(4chlorobenzoyl)1,"4-dimethylpyrrol-2-yl)acetic ac","4dimethy
lpyrrol2yl)acetic ac",1500615}

> <pdid>
PD001718

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{5733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    9.0869   -3.7606    0.0000 C   0  0
    9.0873   -5.2606    0.0000 S   0  0
   10.3868   -6.0098    0.0000 O   0  0
   10.3860   -4.5100    0.0000 O   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    6.4919   -3.7562    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 C   0  0
  -10.5142   -1.2321    0.0000 C   0  0
  -11.4000   -0.0216    0.0000 C   0  0
  -10.5226    1.1950    0.0000 O   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 34  1  0
 20 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18958

> <plate>
PLATE 008

> <well>
I22

> <supplier_cmpd_name>
Lifitegrast

> <ctcr_id>
11257

> <supplier_cmpd_id>
T3977

> <smiles>
CS(=O)(=O)c1cccc(c1)C[C@@H](C(=O)O)NC(=O)c1c(cc2CN(CCc2c1Cl)C(=O)c1cc2c(cc1)cco2)Cl

> <pd_targets>
{CYP2C9,ICAM1,ITGAL,ITGB2}

> <pathway_gtopdb>
{Enzyme,Adhesion,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","CYP2 family: drug metabolising subset",Integrins}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Biological oxidations","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Phase I - Functionalization of compounds"
,"Interferon Signaling","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Interferon gamma signaling","Transcriptional regulation by RUNX3",Xenobiotics,"RUNX3 Regulates I
mmune Response and Cell Migration","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"lymphocyte function-associated antigen negative modulator"}

> <synonyms>
{Lifitegrast,1025967-78-5,1025967785,Xiidra,"SAR 1118",SAR-1118,SAR1118,SHP606,UNII-038E5L962W,UNII038E5L962W,CHEMBL2048028,SHP-606,038E5L962W,SAR-1118-023,SAR1118023,"Lifitegrast (USAN:INN)","Xiidra 
(TN)","Lifitegrast (USAN/INN)","Lifitegrast; SAR 1118","Lifitegrast ophthalmic so",T3977}

> <pdid>
PD047905

> <targets>
{LFA-1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{11965427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.9638  -12.4203    0.0000 C   0  0
    3.3587  -11.0477    0.0000 C   0  0
    4.2445   -9.8362    0.0000 C   0  0
    3.6391   -8.4629    0.0000 C   0  0
    2.1479   -8.3011    0.0000 O   0  0
    4.5250   -7.2514    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18959

> <plate>
PLATE 008

> <well>
J3

> <supplier_cmpd_name>
Azoramide

> <ctcr_id>
12514

> <supplier_cmpd_id>
T4304

> <smiles>
CCCC(=O)NCCc1csc(n1)-c1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Azoramide,932986-18-0,932986180,N-(2-(2-(4-CHLOROPHENYL)THIAZOL-4-YL)ETHYL)BUTYRAMIDE,N(2(2(4CHLOROPHENYL)THIAZOL4YL)ETHYL)BUTYRAMIDE,N-(2-(2-(4-chlorophenyl)-4-thiazolyl)ethyl)-butanamide,N(2(2(4chl
orophenyl)4thiazolyl)ethyl)butanamide,"N-(2-(2-(4-chlorophenyl)-1,3-thiazol-4-yl)ethyl)butanamide","N(2(2(4chlorophenyl)1,3thiazol4yl)ethyl)butanamide","Azoramide, >=98 (HPLC)",SCHEMBL21523880,DTXSID5
04286,T4304}

> <pdid>
PD012419

> <targets>
{PERK}

> <classes>
{Apoptosis}

> <pubchem_cids>
{7518316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 S   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4836   -8.2663    0.0000 N   0  0
   -6.4784   -9.7663    0.0000 C   0  0
   -5.1768  -10.5118    0.0000 C   0  0
   -3.8804   -9.7573    0.0000 C   0  0
   -3.8856   -8.2573    0.0000 C   0  0
   -5.1716  -12.0118    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18960

> <plate>
PLATE 008

> <well>
J4

> <supplier_cmpd_name>
Trovirdine

> <ctcr_id>
12515

> <supplier_cmpd_id>
T3172

> <smiles>
c1ccnc(c1)CCNC(=S)Nc1ncc(cc1)Br

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Trovirdine,149488-17-5,149488175,Troviridine,UNII-ZE3K6J8614,UNIIZE3K6J8614,LY-300046,LY300046,1-(5-bromopyridin-2-yl)-3-(2-pyridin-2-ylethyl)thiourea,1(5bromopyridin2yl)3(2pyridin2ylethyl)thiourea,Z
E3K6J8614,"Trovirdine (INN)","Trovirdine (LY-300046)","Trovirdine (LY300046)",TrovirdineLY300046,CHEMBL39999,SCHEMBL636095,LY300046HCl,BDBM18,T3172}

> <pdid>
PD056458

> <targets>
{"HIV RT"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{3000870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 50  0  0  1  0            999 V2000
    7.4628   -1.5070    0.0000 O   0  0
    8.3466   -2.7190    0.0000 C   0  0
    7.7381   -4.0910    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.8389   -2.5590    0.0000 N   0  0
   10.4490   -1.1887    0.0000 C   0  0
   11.9408   -1.0319    0.0000 C   0  0
   12.8225   -2.2454    0.0000 N   0  0
   12.2125   -3.6157    0.0000 C   0  0
   10.7207   -3.7726    0.0000 C   0  0
   14.3151   -2.0884    0.0000 C   0  0
   14.9274   -0.7190    0.0000 C   0  0
   16.4194   -0.5646    0.0000 C   0  0
   17.2992   -1.7795    0.0000 C   0  0
   16.6870   -3.1488    0.0000 C   0  0
   15.1950   -3.3033    0.0000 C   0  0
   18.7920   -1.6249    0.0000 C   0  0
   19.4065   -0.2565    0.0000 N   0  0
   20.8988   -0.1044    0.0000 C   0  0
   21.7766   -1.3207    0.0000 C   0  0
   21.1622   -2.6891    0.0000 C   0  0
   19.6700   -2.8412    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 15  1  0
 25 26  2  0
 26 12  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18961

> <plate>
PLATE 008

> <well>
J5

> <supplier_cmpd_name>
SCH772984

> <ctcr_id>
7655

> <supplier_cmpd_id>
T6066

> <smiles>
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7

> <pd_targets>
{MAPK1,MAPK3,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CMGC protein kinase MAPK family","STE protein kinase STE7 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCH772984,942183-80-4,942183804,SCH-772984,CHEMBL3590107,"SCH 772984",38Z,GTPL8056,SCHEMBL12151489,AOB6425,EX-A296,EXA296,CHEBI:167670,C33H33N9O2,2711AH,BDBM50094464,MFCD11878503,NSC775636,s7101,ZINC
96174209,AKOS025402018,ACN-034807,ACN034807,CS-1421,CS1421,NSC-775636,SB19428,S,T6066,S7101}

> <pdid>
PD003258

> <targets>
{ERK}

> <classes>
{}

> <pubchem_cids>
{24866313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    3.8623   -0.7303    0.0000 F   0  0
    2.5636    0.0202    0.0000 C   0  0
    3.8630    0.7695    0.0000 F   0  0
    2.5646    1.5202    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2641   -2.2299    0.0000 C   0  0
    1.2655   -3.7307    0.0000 C   0  0
    1.2669   -5.2315    0.0000 C   0  0
    0.5181   -6.4397    0.0000 C   0  0
    2.0181   -6.4383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  5  1  0
 16 10  1  0
  5 17  1  1
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18962

> <plate>
PLATE 008

> <well>
J6

> <supplier_cmpd_name>
Efavirenz

> <ctcr_id>
1315

> <supplier_cmpd_id>
T2393

> <smiles>
FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3

> <pd_targets>
{"REVERSE TRANSCRIPTASE",POL,FTL,MAPK1,NPSR1,RORC,CYP3A4,MAPT,ENV}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Other cytosolic protein","Surface antigen",Hydrolase,Kinase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochr
ome P450","Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nu
clear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P4
50 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1F. Ret
inoic acid-related orphans","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Immune System",Disease,"Gene expression (Transcription)",Metabolism,"Neuronal System","Membrane Trafficking","Innate Immune System","Infectious disease","RNA Polymerase 
II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Leishmania infection","Generic Transcription Pathw
ay","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cas
cade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated
 on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation
 events","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C9,CYP2D6,CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{efavirenz,154598-52-4,154598524,Sustiva,Stocrin,DMP-266,DMP266,"DMP 266",EFV,(Rac)-Efavirenz,(Rac)Efavirenz,"L-743,726","L743,726",UNII-JE6H2O27P8,UNIIJE6H2O27P8,L-743726,L743726,JE6H2O27P8,CHEBI:119
486,MFCD05662344,NSC742403,DSSTox_CID_26029,DSSToxCID26029,DSSTox-CID-26029,"DSSTox CID 26029",DSSTox_RID_81298,DSSToxRID81298,DSSTox-RID-81298,"DSSTox RID 81298",DSSTox_GSID_46029,DSSToxGSID46029,DSS
Tox-GSID-46029,"DSSTox GSID 46029","(Rac)-DMP 266; (Rac)-EFV; (Rac)-","(Rac)DMP 266; (Rac)EFV; (Rac)",T2393,SAM001246667,Prestw-1400,Efavirenz,CPD000466351}

> <pdid>
PD003010

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64139}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 Cl  0  0
   -7.7876    6.0110    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 Cl  0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 12  1  0
  9 19  2  0
  7 20  1  0
 20 21  1  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18963

> <plate>
PLATE 008

> <well>
J7

> <supplier_cmpd_name>
ISRIB (trans-isomer)

> <ctcr_id>
11430

> <supplier_cmpd_id>
T6183

> <smiles>
O=C(N[C@H]1CC[C@H](NC(COC2=CC=C(Cl)C=C2)=O)CC1)COC3=CC=C(Cl)C=C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{EIF2A,EIF2AK3}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor","PERK inhibitor"}

> <synonyms>
{ISRIB,trans-ISRIB,transISRIB,1597403-47-8,1597403478,"ISRIB (trans-isomer)","ISRIB (transisomer)",548470-11-7,548470117,"N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'(cisCyc
lohexane1,4diyl)bis(2(4chlorophenoxy)acetamide)",1597403-48-9,1597403489,"N,N'-((1r,4r)-cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)","N,N'((1r,4r)cyclohexane1,4diyl)bis(2(4chlorophenoxy)ace
tamide)",N,N'-trans-1,N'trans1,4-cyclohexanediylb,4cyclohexanediylb,T2027,T6183}

> <pdid>
PD012842

> <targets>
{PERK}

> <classes>
{MAPK}

> <pubchem_cids>
{1011240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
   11.7060   -0.7866    0.0000 C   0  0
   10.4033   -1.5302    0.0000 C   0  0
    9.1082   -0.7735    0.0000 C   0  0
   10.3950   -3.0311    0.0000 C   0  0  2  0  0  0
   11.6924   -3.7856    0.0000 N   0  0
   12.9950   -3.0401    0.0000 C   0  0
   13.0002   -1.5401    0.0000 O   0  0
   14.2924   -3.7946    0.0000 N   0  0
   14.2871   -5.2946    0.0000 C   0  0
   15.5949   -3.0491    0.0000 C   0  0
   16.8923   -3.8037    0.0000 C   0  0
   18.2469   -3.1897    0.0000 C   0  0
   19.2448   -4.3096    0.0000 S   0  0
   18.4880   -5.6048    0.0000 C   0  0
   17.0225   -5.2852    0.0000 N   0  0
   19.0874   -6.9779    0.0000 C   0  0
   18.1977   -8.1855    0.0000 C   0  0
   20.5781   -7.1451    0.0000 C   0  0
    9.0924   -3.7765    0.0000 C   0  0
    9.0872   -5.2765    0.0000 O   0  0
    7.7951   -3.0220    0.0000 N   0  0
    6.4925   -3.7675    0.0000 C   0  0  2  0  0  0
    5.1951   -3.0130    0.0000 C   0  0
    5.1989   -1.5121    0.0000 C   0  0  2  0  0  0
    6.5000   -0.7658    0.0000 O   0  0
    3.9015   -0.7576    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5017    0.0000 C   0  0
    1.3015   -0.7457    0.0000 C   0  0
   -0.0022   -1.4875    0.0000 C   0  0
   -1.2965   -0.7293    0.0000 C   0  0
   -1.2870    0.7707    0.0000 C   0  0
    0.0168    1.5125    0.0000 C   0  0
    1.3110    0.7543    0.0000 C   0  0
    3.9053    0.7432    0.0000 N   0  0
    5.2065    1.4911    0.0000 C   0  0
    6.5039    0.7383    0.0000 O   0  0
    5.2103    2.9920    0.0000 O   0  0
    6.5114    3.7399    0.0000 C   0  0
    6.5152    5.2407    0.0000 C   0  0
    7.7291    6.1000    0.0000 S   0  0
    7.2663    7.5268    0.0000 C   0  0
    5.7663    7.5275    0.0000 N   0  0
    5.3021    6.1011    0.0000 C   0  0
    6.4842   -5.2683    0.0000 C   0  0
    5.1807   -6.0123    0.0000 C   0  0
    5.1702   -7.5123    0.0000 C   0  0
    3.8660   -8.2533    0.0000 C   0  0
    2.5722   -7.4943    0.0000 C   0  0
    2.5826   -5.9943    0.0000 C   0  0
    3.8868   -5.2534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 39  2  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18964

> <plate>
PLATE 008

> <well>
J8

> <supplier_cmpd_name>
Ritonavir

> <ctcr_id>
4324

> <supplier_cmpd_id>
T1525

> <smiles>
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4

> <pd_targets>
{FTL,NPSR1,CYP2D6,CYP3A4,ABCB1,CYP2C19,CYP3A5,POL,UGT1A1,PROTEASE,CYP2B6,MAPK1,ABCB11,ALDH1A1,KMT2A,MEN1,CYP2C9,MAPT,RORC,AVPR1A,SLCO1B3,SLCO1B1,SLC47A2,OPRK1,TACR2,OPRM1,SLC47A1,SLC22A1,ABCC3,ABCB1A,
NR1I2,TBXAS1,SLCO2B1,SLC22A2,ABCG2,ABCC4}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,Transporter,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Primary 
active transporter",Protease,Transferase,Kinase,Oxidoreductase,Reader,"Nuclear receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 fa
mily 3","ATP-binding cassette","Cysteine protease","Aspartic protease","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 
5","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 2C","Aspartic protease AA clan"
,"Cysteine protease PAC clan","Cytochrome P450 family 2B","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypeptides","SLC
47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family
 5A","ABCG subfamily","Neuropeptide receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2C19","Cytochrome P450 3A5","Aspartic protease A2A subfamily",
"Cysteine protease C3A subfamily","Cytochrome P450 2B6","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Vasopressin and oxytocin recept
or","Opioid receptor","Neurokinin receptor","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 5A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Ret
inoic acid-related orphans","Vasopressin and oxytocin receptors","SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Opioid receptors
","Tachykinin receptors","SLC22 family of organic cation and anion transporters","ABCC subfamily","1I. Vitamin D receptor-like receptors",CYP5,"CYP7 and CYP8 families","ABCG subfamily","Mitogen-activa
ted protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport",Disease,Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Metabolism of proteins",Hemos
tasis,"Membrane Trafficking","Infectious disease","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","Innate Immune System","Transmission acros
s Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Platelet activation","signaling and aggrega
tion","trans-Golgi Network Vesicle Budding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transp
ort","Metabolic disorders of biological oxidation enzymes","Toll-like Receptor Cascades","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcripti
on Pathway","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","GPCR downstream signalling",SUMOylation,"Transport of vitamins",nucleosides,"and related
 molecules","Response to elevated platelet cytosolic Ca2+","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis 
of DHA-derived SPMs","Defective UGT1A1 causes hyperbilirubinemia","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion tran
sport","SUMO E3 ligases SUMOylate target proteins","Transport of organic anions","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Biosynthesis
 of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile acids and bile salts","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Peptide
 ligand-binding receptors","Recycling of bile acids and salts","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors"
,Eicosanoids,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha
-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","G-protein activation","MAPK targets/ Nuclear events mediated by MAP
 kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP2E1,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{ritonavir,155213-67-5,155213675,Norvir,ABT-538,ABT538,"Abbott 84538",A-84538,A84538,ABBOTT-84538,ABBOTT84538,UNII-O3J8G9O825,UNIIO3J8G9O825,RTV,CHEBI:45409,O3J8G9O825,MFCD00927142,NSC693184,"Ritonavi
r, 98",NSC-693184,NCGC00159462-02,NCGC0015946202,NCGC00183130-01,NCGC0018313001,"Norvir Softgel",DSSTox_CID_28553,DSSToxCID28553,DSSTox-CID-28553,"DSSTox CID 28553",DSSTox_RID_82,DSSToxRID82,DSSTox-RI
D-82,"DSSTox RID 82",T1525,SAM001246783,Ritonavir,CPD000466395}

> <pdid>
PD001134

> <targets>
{Apoptosis,HIV,HIV Protease,SARS-CoV}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{392622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    6.3978    0.1642    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  5
  -10.6554   -7.1717    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  6
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 15  1  0
 34 18  1  0
 34 35  1  6
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18965

> <plate>
PLATE 008

> <well>
J9

> <supplier_cmpd_name>
Sodium Tauroursodeoxycholate (TUDC)

> <ctcr_id>
12517

> <supplier_cmpd_id>
T6993

> <smiles>
[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4482AB,"Sodium tauroursodeoxycholate","Tauroursodeoxycholic acid sodium salt",35807-85-3,35807853,"Tauroursodeoxycholate Sodium","Sodium Tauroursodeoxycholate (TUDC)",UNII-6X4JLR867N,UNII6X4JLR867N,"
Tauroursodeoxycholate (Sodium)",6X4JLR867N,"Sodium taurochenodeoxycholate",T6993}

> <pdid>

> <targets>
{Caspase,ERK}

> <classes>
{Apoptosis,MAPK,"Stem Cells"}

> <pubchem_cids>
{46782978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
    6.5048    3.7616    0.0000 C   0  0
    7.8025    3.0093    0.0000 C   0  0
    9.1028    3.7571    0.0000 C   0  0
    9.1054    5.2571    0.0000 O   0  0
   10.4006    3.0048    0.0000 C   0  0
   10.3980    1.5048    0.0000 C   0  0
    9.0977    0.7571    0.0000 C   0  0
    7.7998    1.5093    0.0000 C   0  0
    6.5003    0.7584    0.0000 C   0  0
    5.2013    1.5084    0.0000 O   0  0
    6.4998   -0.7424    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.1999   -2.9940    0.0000 C   0  0
    3.9003   -3.7449    0.0000 S   0  0
    3.8999   -5.2457    0.0000 C   0  0
    2.6021   -5.9980    0.0000 C   0  0
    2.6047   -7.4980    0.0000 C   0  0
    3.9050   -8.2458    0.0000 C   0  0
    5.2028   -7.4935    0.0000 C   0  0
    5.2002   -5.9935    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7477    0.0000 O   0  0
   -1.2946   -3.7547    0.0000 N   0  0
   -1.2915   -5.2556    0.0000 C   0  0
   -2.5886   -6.0091    0.0000 C   0  0
   -1.2877   -6.7556    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
   14.2006    0.0060    0.0000 C   0  0
   14.2006   -1.4940    0.0000 S   0  0
   14.2006   -2.9940    0.0000 O   0  0
   12.9013   -2.2436    0.0000 O   0  0
   15.4998   -2.2436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
 33 34  1  6
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18966

> <plate>
PLATE 008

> <well>
J10

> <supplier_cmpd_name>
Nelfinavir Mesylate

> <ctcr_id>
400

> <supplier_cmpd_id>
T6001

> <smiles>
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C.C[S](O)(=O)=O

> <pd_targets>
{PROTEASE,ALOX15,PGR,"HIV-1 PROTEASE",POL,ABCB1,CYP3A5,AR,MAPK3,CYP3A4,MAPK14,KCNH2,ABCB11,ALDH1A1,LEF,HIF1A,RORC,ADRB3,OPRD1,OPRK1,TACR2,TBXAS1,SLC22A1,KCNE1,KCNQ1,ADORA3,SLC6A2,SLC6A3,EGFR,ABCC4,CHR
M5,LCK,ABCB1A,FYN,OPRM1,ABCG2,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Transporter,"Ion channel","Membrane receptor",Protease,Oxidoreductase,"Nuclear receptor","Primary active transporter","Cytochrome P450",Kinase,"Vo
ltage-gated ion channel","Family A G protein-coupled receptor","Electrochemical transporter","Cysteine protease","Nuclear hormone receptor subfamily 3","Aspartic protease","ATP-binding cassette","Cyto
chrome P450 family 3","Protein Kinase","Potassium channels","Metallo protease","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cyto
chrome P450 family 5","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cysteine protease PAC clan","Nuclear hormone receptor subfamily 3 group C","Aspartic protease AA clan","ABCB 
subfamily","Cytochrome P450 family 3A","CMGC protein kinase group","Voltage-gated potassium channel","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Sh
ort peptide receptor (family A GPCR)","Cytochrome P450 family 5A","SLC22 family of organic cation and anion transporters","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter
 family","TK protein kinase group","ABCC subfamily","ABCG subfamily","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 3 group C member 3","Aspartic protease A2A subfamily","Cytoch
rome P450 3A5","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group
 F member 3","Adrenergic receptor","Opioid receptor","Neurokinin receptor","Cytochrome P450 5A1","Adenosine receptor","Tyrosine protein kinase EGFR family","Dopamine receptor","Acetylcholine receptor"
,"Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Eicosanoid turnover","ATP-binding cassette transporter family","Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion c
hannels","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors",Lipoxygenases,"ABCB subfamily","CYP3 family","Steroid hormone receptors","CMGC: Containing CDK",MAPK,G
SK3,"CLK families","Potassium channels","1F. Retinoic acid-related orphans",Adrenoceptors,"Opioid receptors","Tachykinin receptors",CYP5,"CYP7 and CYP8 families","SLC22 family of organic cation and an
ion transporters","Adenosine receptors","SLC6 neurotransmitter transporter family","Receptor kinases","ABCC subfamily","Dopamine receptors","Acetylcholine receptors (muscarinic)","ABCG subfamily","Vol
tage-gated sodium channels","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cation transporters (OCT)","Monoamine transporte
r subfamily","TK: Tyrosine kinase","ERK subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor fami
ly","Src family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Muscle contraction",Disease,"Cellular responses to external stimuli","Signal Transduction","Transport of small molecules",Hemostasis,"Dev
elopmental Biology","Metabolism of lipids","Abacavir transport and metabolism","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Cardiac conduction","Infectious disease
","Cellular responses to stress","Signaling by GPCR","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","Nervous system 
development","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","Toll-like Recept
or Cascades","Phase 3 - rapid repolarisation","Metabolism of steroids","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Transport o
f bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","GPCR downstream signalling","Response to elevated platelet cytosolic Ca2+","HIV Infection","Axon guidance"
,"Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile 
acid and bile salt metabolism","Ethanol oxidation","Uptake and function of anthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUN
X3","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthosta
tic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (q) signalling events","Platelet degranulation","Host Interactions of HIV factors","G alpha (i) signall
ing events","L1CAM interactions","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"RUNX2 regulates bone development","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of bile
 acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","MECP2 regulates neu
ronal receptors and channels",Eicosanoids,"Organic cation transport","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Amine ligand-binding receptors","The r
ole of Nef in HIV-1 replication and disease pathogenesis","Opioid Signalling","Interaction between L1 and Ankyrins","Biosynthesis of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblas
t differentiation","MAP kinase activation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines prod
uction","Tachykinin receptors bind tachykinins","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Muscarinic acetylcholine receptors","Nef-mediates down modulation of cell surface receptors 
by recruiting them to clathrin adapters","Nef and signal transduction","G-protein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","ERK/MAPK target
s","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C9,CYP2D6,CYP3A4,CYP3A7}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"Nelfinavir mesylate",159989-65-8,159989658,Viracept,"Nelfinavir mesilate","Nelfinavir mesylate hydrate","Nelfinavir Methanesulfonate",AG1343,UNII-98D603VP8V,UNII98D603VP8V,AG-1343,CHEBI:7497,98D603V
P8V,MFCD00931436,"Viracept (TN)",NFV,DSSTox_CID_10777,DSSToxCID10777,DSSTox-CID-10777,"DSSTox CID 10777",DSSTox_RID_790,DSSToxRID790,DSSTox-RID-790,"DSSTox RID 790",T6001,SAM001246655,"Nelfinavir Mesy
late",CPD000469186}

> <pdid>
PD008635

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64142,10699576}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.9573   -8.7775    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.9077   -5.5197    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -0.4281   -9.2575    0.0000 N   0  0
    0.1128  -10.6566    0.0000 C   0  0
   -0.8284  -11.8246    0.0000 C   0  0
   -2.3105  -11.5936    0.0000 N   0  0
   -3.2516  -12.7616    0.0000 C   0  0
   -2.8514  -10.1945    0.0000 C   0  0
   -1.9103   -9.0265    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 13  1  0
 26 27  2  0
 27 10  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18967

> <plate>
PLATE 008

> <well>
J11

> <supplier_cmpd_name>
ERK5-IN-1

> <ctcr_id>
12518

> <supplier_cmpd_id>
T5184

> <smiles>
COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1

> <pd_targets>
{DCLK2,TNK1,DCLK1,GAK,MAPK7,TNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase DCAMK1 family","Tyrosine protein kin
ase Ack family","Other protein kinase NAK family","CMGC protein kinase MAPK family","CMGC protein kinase ERK5"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","DCAMKL family",
"TK: Tyrosine kinase","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","Non-receptor tyrosine kinases (nRTKs)","Numb-associated kinase (NAK) family","ERK subfamily","Ack famil
y"}

> <pathway_reactome>
{"Vesicle-mediated transport","Immune System","Membrane Trafficking","Innate Immune System","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Golgi Associated Vesicle Biogenesis","T
oll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated
"}

> <broad_targets>
{MAPK7}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{RK5IN,ERK5-IN-1,ERK5IN1,1234479-76-5,1234479765,XMD8-85,XMD885,CHEMBL1673039,SCHEMBL618262,CHEBI:91375,HMS3295A11,BCP19788,EX-A3073,EXA3073,BDBM50337127,ZB1553,ZINC66066276,"ERK5-IN-1  XMD 8-85","ERK
5IN1  XMD 885",ACN-034734,ACN034734,CS-4938,CS4938,"XMD17-109 (ERK5-IN-1)","XMD17109 (ERK5IN1)",BS-14786,BS14786,HY-14403,HY14403,A16232,BRD-K64857848-001-01-5,BRDK64857848001015,T5184}

> <pdid>
PD038823

> <targets>
{ERK5}

> <classes>
{MAPK}

> <pubchem_cids>
{46844147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   -5.8915   -3.6510    0.0000 F   0  0
   -7.3167   -4.1187    0.0000 C   0  0
   -7.6243   -5.5869    0.0000 C   0  0
   -9.0495   -6.0546    0.0000 C   0  0
   -9.3570   -7.5227    0.0000 F   0  0
  -10.1671   -5.0542    0.0000 C   0  0
   -9.8596   -3.5861    0.0000 C   0  0
  -10.9773   -2.5857    0.0000 F   0  0
   -8.4344   -3.1182    0.0000 C   0  0
   -8.1237   -1.6499    0.0000 C   0  0
   -6.6970   -1.1839    0.0000 N   0  0
   -6.3863    0.2844    0.0000 C   0  0
   -7.5023    1.2867    0.0000 O   0  0
   -4.9600    0.7500    0.0000 C   0  0
   -3.8400   -0.2700    0.0000 C   0  0
   -2.3500    0.1600    0.0000 N   0  0
   -1.2100   -0.8700    0.0000 C   0  0
    0.2700   -0.4100    0.0000 C   0  0  1  0  0  0
    1.2400   -1.6100    0.0000 O   0  0
    2.7900   -1.6100    0.0000 C   0  0  2  0  0  0
    3.7500   -0.4100    0.0000 C   0  0
    3.4200    1.0700    0.0000 C   0  0
    2.0000    1.7500    0.0000 C   0  0  1  0  0  0
    3.3900    0.2000    0.0000 C   0  0
    0.6000    1.0700    0.0000 N   0  0
   -0.5200    2.1200    0.0000 C   0  0
   -0.1809    3.5812    0.0000 O   0  0
   -1.9900    1.6700    0.0000 C   0  0
   -3.1300    2.7100    0.0000 C   0  0
   -2.7936    4.1718    0.0000 O   0  0
   -4.6200    2.2700    0.0000 C   0  0
   -5.7156    3.2945    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 20  1  0
 23 25  1  0
 25 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 16  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 14  1  0
 31 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18968

> <plate>
PLATE 008

> <well>
J12

> <supplier_cmpd_name>
Bictegravir

> <ctcr_id>
11381

> <supplier_cmpd_id>
T4493

> <smiles>
Fc5cc(F)cc(F)c5CNC(=O)C2=CN3C[C@H]4O[C@@H]1CC[C@@H](C1)N4C(=O)C3=C(O)C2=O

> <pd_targets>
{SLC22A2,POL}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Hydrolase,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 cation transport"}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Bictegravir,1611493-60-7,1611493607,GS-9883,GS9883,UNII-8GB79LOJ07,UNII8GB79LOJ07,8GB79LOJ07,GS-9883-01,GS988301,"1611493-60-7 (free acid)","1611493607 (free acid)","Bictegravir (INN)","Bictegravir (
USAN:INN)","GS 9883","Bictegravir (USAN/INN)",CHEMBL3989866,SCHEMBL15914278,BDBM330048,AMY12383,BCP25703,EX-A31,EXA31,T4493}

> <pdid>
PD058975

> <targets>
{HIV-I integrase,HIV,HIV Integrase}

> <classes>
{Microbiology&virology,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90311989}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -6.5128   -8.2353    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -6.5016   -5.2323    0.0000 C   0  0
   -6.4942   -3.7315    0.0000 C   0  0
   -7.7898   -2.9739    0.0000 C   0  0
   -7.7825   -1.4739    0.0000 C   0  0
   -9.0927   -3.7171    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18969

> <plate>
PLATE 008

> <well>
J13

> <supplier_cmpd_name>
Licochalcone D

> <ctcr_id>
12519

> <supplier_cmpd_id>
T4518

> <smiles>
COc1c(O)c(O)ccc1\C=C\C(=O)c1ccc(O)c(CC=C(C)C)c1

> <pd_targets>
{NANH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Licochalcone D",144506-15-0,144506150,UNII-3P0SH94V09,UNII3P0SH94V09,3P0SH94V09,"Licochalcone d (MI)",CHEMBL1644932,DTXSID00162738,HY-N4187,HYN4187,BDBM50483309,LMPK12120425,s6899,ZINC14762510,AKOS0
37515337,CS-0032380,CS0032380,Q27257833,T4518}

> <pdid>
PD124340

> <targets>
{"ERK phosphorylation"}

> <classes>
{MAPK,NF-KB}

> <pubchem_cids>
{10473311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    9.0921   -0.7553    0.0000 C   0  0
    7.7941   -1.5072    0.0000 C   0  0
    6.9276   -1.0081    0.0000 C   0  0
    7.7953   -3.0080    0.0000 C   0  0
    6.4966   -3.7603    0.0000 N   0  0
    5.1976   -3.0086    0.0000 C   0  0
    5.1981   -1.5078    0.0000 C   0  0  1  0  0  0
    6.0644   -1.0083    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8995    0.7447    0.0000 N   0  0
    2.6005    1.4963    0.0000 C   0  0
    1.7341    0.9969    0.0000 O   0  0
    2.6009    2.9971    0.0000 O   0  0
    1.3019    3.7488    0.0000 C   0  0  1  0  0  0
    1.1624    5.2295    0.0000 C   0  0
   -0.3052    5.5397    0.0000 C   0  0
   -1.0538    4.2398    0.0000 O   0  0
   -0.0488    3.1262    0.0000 C   0  0
    6.4962   -5.2611    0.0000 S   0  0
    5.1975   -4.5105    0.0000 O   0  0
    5.1967   -6.0103    0.0000 O   0  0
    7.7952   -6.0127    0.0000 C   0  0
    9.0950   -5.2640    0.0000 C   0  0
   10.3933   -6.0152    0.0000 C   0  0
   10.3919   -7.5152    0.0000 C   0  0
   11.6902   -8.2664    0.0000 N   0  0
    9.0921   -8.2640    0.0000 C   0  0
    7.7938   -7.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18970

> <plate>
PLATE 008

> <well>
J14

> <supplier_cmpd_name>
Amprenavir

> <ctcr_id>
7469

> <supplier_cmpd_id>
T6388

> <smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3

> <pd_targets>
{POL,PROTEASE,"HIV-1 PROTEASE",CYP3A5,ABCB11,LMNA,CYP3A4,CTSD,TBXAS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Other nuclear protein",Protease,"Cytochrome P450","Primary active transporter","Aspartic protease","Cysteine protease","Cytochrome P450 family 3","ATP-bindi
ng cassette","Cytochrome P450 family 5","Aspartic protease AA clan","Cysteine protease PAC clan","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 5A","A
spartic protease A2A subfamily","Cysteine protease C3A subfamily","Cytochrome P450 3A5","Cysteine protease C1A family","Cytochrome P450 3A4","Aspartic protease A1A subfamily","Cytochrome P450 5A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","Peptidases and proteinases","CYP3 family","ABCB subfamily","AA: Aspartic (A) Peptidases",CYP5,"CYP7 and CYP8 families
","A1: Pepsin"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by Nuclear Receptors","Phase I - Functionalization of compounds","Metabolism of steroid
s","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","ESR-mediated signaling","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Mitotic Metaphase
 and Anaphase","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression",Xenobiotics,"Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of maresins",Eicosanoids,"S
ynthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{SCHEMBL34151,amprenavir,161814-49-9,161814499,Agenerase,Prozei,VX-478,VX478,141W94,"Amprenavir (agenerase)",KVX-478,KVX478,"VX 478",UNII-5S0W860XNR,UNII5S0W860XNR,CHEBI:40050,5S0W860XNR,"Vertex VX478
",AMV,"141 W94",DRG-0258,DRG0258,"Agenerase (TM)","Agenerase (TN)","GNA & Amprenavir","HHA &",T6388,S1639,Amprenavir}

> <pdid>
PD010072

> <targets>
{"HIV Protease"}

> <classes>
{}

> <pubchem_cids>
{65016}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  3
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -7.9209    3.2864    0.0000 O   0  0
   -8.8026    4.5000    0.0000 C   0  0
   -7.9210    5.7135    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  2  3
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
  4 24  1  0
 24 25  1  0
M  CHG  1  11   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18971

> <plate>
PLATE 008

> <well>
J15

> <supplier_cmpd_name>
Epiberberine

> <ctcr_id>
12520

> <supplier_cmpd_id>
T5S2361

> <smiles>
COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{Epiberberine,6873-09-2,6873092,MLS000563434,SMR000232286,GNF-Pf-2355,GNFPf2355,"Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-","Benz(a)1,3benzodioxolo(4,5g)quinolizinium,
 11,12dihydro8,9dimethoxy",cid_160876,cid160876,cid-160876,"cid 160876",CHEMBL1197637,BDBM50986,DTXSID90218854,HMS2229E04,HMS3358O04,HY-N0226,HYN0226,ZINC6017816,s9152,AKOS0,T5S2361}

> <pdid>
PD006954

> <targets>
{ERK1/2,MEK1,AChE,Beta-secretase}

> <classes>
{MAPK,Neuronal Signaling}

> <pubchem_cids>
{160876}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0  2  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    7.7942   -3.0000    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0
    7.7942   -6.0000    0.0000 C   0  0
    9.0579   -2.2504    0.0000 C   0  0
   10.3743   -4.5303    0.0000 C   0  0
    5.1955   -4.4996    0.0000 C   0  0
    5.1948   -3.4996    0.0000 O   0  0
    4.3296   -4.9999    0.0000 O   0  0
    3.0311   -4.2500    0.0000 C   0  0
    2.5981   -4.0000    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  1
 27 28  2  0
 27 29  1  0
 16 30  1  6
 11 31  1  1
  7 32  1  0
  7 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18972

> <plate>
PLATE 008

> <well>
J16

> <supplier_cmpd_name>
Oleanonic Acid

> <ctcr_id>
11759

> <supplier_cmpd_id>
T3321

> <smiles>
C[C@]12CCC(=O)C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)(C)C

> <pd_targets>
{PTPN1,PYGM,PTPN2,NOS2,F3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"L-Arginine turnover","Protein tyrosine phosphatases non-receptor type (PTPN)","Nitric oxide synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Cytokine Signaling in Immune system","Infec
tious disease","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Glycogen metabolism","Interferon Signaling","Infection with Mycobacterium tuberculosis","Signaling by NTRKs","T
ranscriptional Regulation by MECP2","Glycogen breakdown (glycogenolysis)","Interferon gamma signaling","Response of Mtb to phagocytosis","Signaling by NTRK1 (TRKA)","MECP2 regulates neuronal receptors
 and channels","Regulation of IFNG signaling","Suppression of phagosomal maturation","Nuclear Events (kinase and transcription factor activation)","Inhibition of nitric oxide production","NGF-stimulat
ed transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oleanonic acid",17990-42-0,17990420,"3-oxo-olean-12-en-28-oic acid","3oxoolean12en28oic acid","Olean-12-en-28-oic acid, 3-oxo-","Olean12en28oic acid, 3oxo",CHEMBL470029,"3-OXOOLEANOLIC ACID","3OXOOL
EANOLIC ACID","3-Oxoolean-12-en-28-oic Acid","3Oxoolean12en28oic Acid",SCHEMBL246220,3-Oxo-olean-12-en28-saure,3Oxoolean12en28saure,DTXSID90939279,HY-N1487,HYN1487,8016AH,BDBM50346,T3321,Oleanonic Aci
d}

> <pdid>
PD056531

> <targets>
{HIV}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{12313704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
   -9.0905    3.7566    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  5 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18973

> <plate>
PLATE 008

> <well>
J17

> <supplier_cmpd_name>
Prunetin

> <ctcr_id>
12521

> <supplier_cmpd_id>
T4S0878

> <smiles>
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

> <pd_targets>
{ALDH2,EGFR,NOS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Catalytic receptors","L-Arginine turnover","Receptor kinases","Nitric oxide synthases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RT
Ks: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Disease,"Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Neurotransmitter clearance","GPCR downstream signalling","Infection w
ith Mycobacterium tuberculosis","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Response of Mtb to phagocytosis","Metabolism of serotonin","Gastrin-CREB signalling pathw
ay via PKC and MAPK","Suppression of phagosomal maturation","EGFR Transactivation by Gastrin","Inhibition of nitric oxide production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prunetin,552-59-0,552590,Prunusetin,5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one,5hydroxy3(4hydroxyphenyl)7methoxy4Hchromen4one,"5,4'-dihydroxy-7-methoxyisoflavone","5,4'dihydroxy7methoxy
isoflavone",Padmakastein,"4',5-dihydroxy-7-methoxyisoflavone","4',5dihydroxy7methoxyisoflavone",5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one,5hydroxy3(4hydroxyphenyl)7methoxychromen4one,UNII-1
TG4H5H11J,UNII1TG4H5H11J,5-Hy,5Hy,T4S0878}

> <pdid>
PD047330

> <targets>
{NF-¦ÊB,ERK}

> <classes>
{NF-¦ªb,MAPK}

> <pubchem_cids>
{5281804}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -8.5084   -7.0747    0.0000 C   0  0
   -7.2129   -6.3187    0.0000 C   0  0
   -5.9106   -7.0631    0.0000 C   0  0
   -7.2189   -4.8179    0.0000 C   0  0
   -5.9226   -4.0615    0.0000 C   0  0
   -4.6203   -4.8059    0.0000 O   0  0
   -5.9286   -2.5607    0.0000 O   0  0
   -4.6348   -1.8058    0.0000 C   0  0  1  0  0  0
   -3.2504   -2.4077    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -0.7524   -1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7524    1.2941    0.0000 O   0  0
   -2.2572    1.2941    0.0000 C   0  0  1  0  0  0
   -3.0048    2.5955    0.0000 O   0  0
   -2.2525    3.8942    0.0000 C   0  0
   -0.7525    3.8914    0.0000 O   0  0
   -3.0001    5.1955    0.0000 C   0  0
   -2.2478    6.4941    0.0000 C   0  0
   -2.9950    7.7948    0.0000 C   0  0
   -0.7478    6.4914    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0  2  0  0  0
   -4.4692   -0.3010    0.0000 C   0  0  1  0  0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 O   0  0
    0.0006   -2.5924    0.0000 C   0  0
    1.5014   -2.5904    0.0000 O   0  0
    2.2544   -3.8887    0.0000 C   0  0
    1.5066   -5.1889    0.0000 C   0  0
    3.7544   -3.8866    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 10  1  1
 22 23  1  0
 23  8  1  0
 23 24  1  6
 24 25  1  0
 25 23  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18974

> <plate>
PLATE 008

> <well>
J18

> <supplier_cmpd_name>
Valepotriate

> <ctcr_id>
12522

> <supplier_cmpd_id>
T4S1999

> <smiles>
CC(C)CC(=O)O[C@H]3C=C1C(=CO[C@@H](OC(=O)CC(C)C)[C@@H]1[C@]23CO2)COC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Valtrate,Valtratum,Valepotriate,18296-44-1,18296441,UNII-L3JQ035X9B,UNIIL3JQ035X9B,Valtrato,Valtrats,CHEBI:9928,L3JQ035X9B,"Valtrate (INN)","Valtrats (German)","Valtratum (INN-Latin)","Valtratum (INN
Latin)","Valtrato (INN-Spanish)","Valtrato (INNSpanish)","CCRIS 5795","EINECS 242-174-2","EINECS 2421742",CHEMBL402061,MEGxp0_00090,MEGxp000090,MEGxp0-00090,"MEGxp0 00090",T4S1999}

> <pdid>
PD075346

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{442436}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14  1  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
  6 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21  5  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18975

> <plate>
PLATE 008

> <well>
J19

> <supplier_cmpd_name>
Tetrahydrocoptisine

> <ctcr_id>
12523

> <supplier_cmpd_id>
T4S2063

> <smiles>
C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Stylopine,Tetrahydrocoptisine,4312-32-7,4312327,dl-Stylopine,dlStylopine,(-)-STYLOPINE,()STYLOPINE,"(R,S)-Stylopine","(R,S)Stylopine",7461-02-1,7461021,(RS)-Stylopine,(RS)Stylopine,Stylopin,"Coptisin
e, tetrahydro-","Coptisine, tetrahydro","7461-02-1 (racemic)","7461021 (racemic)",84-39-9,84399,"NSC 110382","Stylopine (VAN)","NSC 404529",(.+-.)-Stylopine,(.+.)Stylopine,T4S2063}

> <pdid>
PD006514

> <targets>
{NF-¦ÊB,ERK,"p38 MAPK"}

> <classes>
{NF-¦ªb,MAPK}

> <pubchem_cids>
{6770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.9792    5.0003    0.0000 C   0  0
    2.7246    3.6987    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0  2  0  0  0
   -5.5889   -5.6570    0.0000 C   0  0
   -7.0021   -5.1541    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   14.8255   -1.5000    0.0000 N   0  0
   13.5265   -0.7500    0.0000 C   0  0
   13.5264    0.7500    0.0000 N   0  0
   12.2274    1.5000    0.0000 C   0  0
   12.2305    3.0008    0.0000 N   0  0
   13.5313    3.7494    0.0000 C   0  0
   14.2066    5.0003    0.0000 C   0  0
   14.9520    3.6987    0.0000 C   0  0
   10.9284    0.7500    0.0000 C   0  0
    9.5026    1.2135    0.0000 N   0  0
    8.6210    0.0000    0.0000 C   0  0
    9.5026   -1.2135    0.0000 N   0  0
    9.0390   -2.6409    0.0000 C   0  0  2  0  0  0
    7.6624   -3.1911    0.0000 C   0  0
    7.7799   -4.6865    0.0000 C   0  0  2  0  0  0
    6.6385   -5.6570    0.0000 C   0  0
    5.2253   -5.1541    0.0000 O   0  0
    9.2384   -5.0368    0.0000 C   0  0
   10.0223   -3.7579    0.0000 C   0  0
   10.9284   -0.7500    0.0000 C   0  0
   12.2274   -1.5000    0.0000 N   0  0
   18.7520    1.1717    0.0000 O   0  0
   18.7520   -0.3283    0.0000 S   0  0
   18.7520   -1.8283    0.0000 O   0  0
   17.4527   -1.0779    0.0000 O   0  0
   20.0512   -1.0779    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  4  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  3
 19 13  1  0
 12 20  1  0
 20  9  1  0
 20 21  2  0
 21  2  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 25 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  2  3
 40 34  1  0
 33 41  1  0
 41 30  1  0
 41 42  2  0
 42 23  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18976

> <plate>
PLATE 008

> <well>
J20

> <supplier_cmpd_name>
Abacavir sulfate

> <ctcr_id>
1349

> <supplier_cmpd_id>
T6367

> <smiles>
Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1.Nc5nc(NC6CC6)c7ncn([C@@H]8C[C@H](CO)C=C8)c7n5.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW151,"Abacavir sulfate",188062-50-2,188062502,Ziagen,"1592U89 sulfate","Abacavir sulphate",UNII-J220T4J9Q2,UNIIJ220T4J9Q2,J220T4J9Q2,"188062-50-2 (sulfate)","188062502 (sulfate)","Abacavir (sulfa
te)","Abacavir Hemisulfate",136777-48-5,136777485,"Abacavir sulfate (USAN:USP)","HSDB 7154",DRG-0257,DRG0257,"Ziagen (",T6367,Prestw-1512,"Abacavir Sulfate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441384}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 11 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18977

> <plate>
PLATE 008

> <well>
J21

> <supplier_cmpd_name>
Atractylenolide II

> <ctcr_id>
12524

> <supplier_cmpd_id>
T5S0168

> <smiles>
CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL18827240,T5S0168,"Atractylenolide II"}

> <pdid>
PD012038

> <targets>
{"STAT3 inhibitor","p38 activator","ERK inhibitor","Akt inhibitor"}

> <classes>
{"JAK/STAT signaling",MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{14448069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    7.7889    3.0105    0.0000 C   0  0
    6.4891    3.7593    0.0000 C   0  0
    6.4882    5.2593    0.0000 C   0  0
    5.1896    3.0084    0.0000 C   0  0
    3.8883    3.7562    0.0000 N   0  0
    2.5924    3.0008    0.0000 C   0  0
    1.2903    3.7455    0.0000 C   0  0
    1.2841    5.2455    0.0000 C   0  0
    2.5800    6.0008    0.0000 N   0  0
    3.8821    5.2562    0.0000 C   0  0
    5.1781    6.0115    0.0000 O   0  0
    5.1937    1.5076    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    6.4950    0.7599    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4060   -2.9850    0.0000 C   0  0
   11.7081   -3.7313    0.0000 C   0  0
   11.7160   -5.2313    0.0000 C   0  0
   13.0189   -5.9745    0.0000 C   0  0
   14.3140   -5.2178    0.0000 C   0  0
   14.3062   -3.7178    0.0000 C   0  0
   13.0033   -2.9745    0.0000 C   0  0
   11.6990   -0.7319    0.0000 N   0  0
   11.6978    0.7689    0.0000 C   0  0
   10.3979    1.5175    0.0000 O   0  0
   12.9964    1.5212    0.0000 C   0  0
   12.9953    3.0220    0.0000 O   0  0
   14.2939    3.7743    0.0000 C   0  0
   14.2949    5.2743    0.0000 C   0  0
   12.9964    6.0252    0.0000 C   0  0
   15.5944    6.0235    0.0000 C   0  0
   16.8930    5.2727    0.0000 C   0  0
   16.8921    3.7727    0.0000 C   0  0
   15.5926    3.0235    0.0000 C   0  0
   15.5917    1.5235    0.0000 C   0  0
    5.2026   -1.4971    0.0000 C   0  0
    5.2083   -2.9979    0.0000 C   0  0
    3.9137   -3.7556    0.0000 C   0  0
    3.9224   -5.2556    0.0000 C   0  0
    5.2258   -5.9980    0.0000 C   0  0
    6.5205   -5.2404    0.0000 C   0  0
    6.5117   -3.7404    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 32  1  0
 38 39  1  0
 15 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18978

> <plate>
PLATE 008

> <well>
J22

> <supplier_cmpd_name>
Lopinavir

> <ctcr_id>
4512

> <supplier_cmpd_id>
T1623

> <smiles>
CC(C)C(N1CCCNC1=O)C(=O)NC(CC(O)C(Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4

> <pd_targets>
{POL,"HIV-1 PROTEASE",CYP3A4,PROTEASE,ZMPSTE24,REP,ABCB11,KCNH2,RORC,ABCB1,ABCC4,ABCC3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel","Transcription factor",Protease,"Cytochrome P450",Transferase,"Primary active transporter","Voltage-gated ion channel","Nuclear receptor","Aspa
rtic protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","ATP-binding cassette","Potassium channels","Nuclear hormone receptor subfamily 1","Aspartic protease AA clan","Cytochr
ome P450 family 3A","Cysteine protease PAC clan","Metallo protease MAE clan","ABCB subfamily","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Asparti
c protease A2A subfamily","Cytochrome P450 3A4","Cysteine protease C3A subfamily","Metallo protease M48A subfamily","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Transporters,"Ion channels",Receptors,"Cytochrome P450","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","Nuclear hormon
e receptors","CYP3 family","Viral protein targets","ABCB subfamily","Potassium channels","1F. Retinoic acid-related orphans","ABCC subfamily","Coronavirus (CoV) proteins","Voltage-gated potassium chan
nels"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Gene expression (Transcription)",Hemostasis,"Metabolism of lipids","Infectious disease","Cardiac conduction","RNA Polymerase II Transcription","Abacavir trans
port and metabolism","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repol
arisation","Generic Transcription Pathway","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-derived SPMs","SARS-CoV-2 Infection","Bile acid and bi
le salt metabolism","Transcriptional regulation by RUNX3","SARS-CoV-1 Infection","Platelet degranulation","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription","Synthesis of bil
e acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-1 Genome Replication and Transcription","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","
Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{192725-17-0,192725170,Lopinavir-(d8),Lopinavir(d8),"Lopinavir (2R) Epimer",SCHEMBL8171504,HMS3654D21,1217628-64-2,1217628642,1322625-54-6,1322625546,BCP01395,NSC740137,AKOS032960319,NSC-740137,AK-729
30,AK72930,LS-15397,LS15397,FT-0631202,FT0631202,"ABT-378;ABT 378;ABT378 pound>>A 157378.0 pound>>A-157378.0 pound>>A1","ABT378;ABT 378;ABT378 pound>>A 157378.0 pound>>A157378.0 pound>>A1",T1623,S1380
,Lopinavir}

> <pdid>
PD009457

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{3817}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.0987   -0.7504    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.7045   -0.0001    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18979

> <plate>
PLATE 008

> <well>
K3

> <supplier_cmpd_name>
Anagrelide

> <ctcr_id>
2001

> <supplier_cmpd_id>
T0160

> <smiles>
Cl.Clc1ccc2NC3=NC(=O)CN3Cc2c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANAGRELIDE HYDROCHLORIDE",SAM001246604,"Anagrelide HCl","anagrelide hydrochloride",S3172,Anagrelide,T0160,1505590,CPD000469168}

> <pdid>

> <targets>
{PDE}

> <classes>
{antithrombotic,Metabolism}

> <pubchem_cids>
{57515909,42786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18980

> <plate>
PLATE 008

> <well>
K4

> <supplier_cmpd_name>
Dexamethason acetate

> <ctcr_id>
1443

> <supplier_cmpd_id>
T0947

> <smiles>
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

> <pd_targets>
{HIF1A,NR1I2,NR3C1,ANXA1,NOS2,NR0B1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Nuclear receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subf
amily 0","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I memb
er 2","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 0 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","L-Arginine turnover","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Nitric oxide synthases","0B. DAX-like receptors","3C. 3-Ketost
eroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Disease,"Cellular responses to stress","Post-translational protein modificati
on","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Cellular response to hypoxia",SUMOylation,"Generic Transcription Pathway","GPCR ligand binding","Infection with Mycobact
erium tuberculosis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","Class A/1 (Rhodopsin-like rece
ptors)","Response of Mtb to phagocytosis","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal ge
nes","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production"}

> <broad_targets>
{}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Dexamethasone-21-acetate,Dexamethasone21acetate,1177-87-3,1177873,Dexamethasone21-acetate,Spectrum_000900,Spectrum000900,Spectrum-000900,"Spectrum 000900",Spectrum2_001031,Spectrum2001031,Spectrum2-0
01031,"Spectrum2 001031",Spectrum3_000380,Spectrum3000380,Spectrum3-000380,"Spectrum3 000380",Spectrum4_000501,Spectrum4000501,Spectrum4-000501,"Spectrum4 000501",Spectrum5_000835,Spectrum5000835,Spec
trum5-000835,"Spectrum5 000835",BSPBio_002139,BSPBio002139,BSPBio-002139,"BSPBio 002139",KBioGR_001041,KBioGR001041,KBioGR-001041,"KBioGR 001041",KBioSS_001380,KBioSS001380,KBioSS-001380,"KBioSS 00138
0",DivK1c_000865,DivK1c000865,DivK1c-000865,"DivK1c 000865",SPECTRUM1500231,SPBio_001241,SPBio001241,SPBio-001241,"SPBio 001241",SCH,T0947,1500231,"Dexamethason acetate","DEXAMETHASONE ACETATE"}

> <pdid>
PD000314

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702036}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 O   0  0
   -6.7433   -4.1499    0.0000 C   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  2  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18981

> <plate>
PLATE 008

> <well>
K5

> <supplier_cmpd_name>
Doxofylline

> <ctcr_id>
3414

> <supplier_cmpd_id>
T0480

> <smiles>
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O

> <pd_targets>
{KMT2A,PDE2A,ADORA2A,ADRB2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Monoamine rec
eptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","Adenosine receptors",Adrenoceptors}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","Leishmania infection","Transcriptional regulation by RUNX1","Leishman
ia parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B m
ediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADORA1,PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{69975-86-6,69975866,Doxophylline,Ansimar,Maxivent,Ventax,UNII-MPM23GMO7Z,UNIIMPM23GMO7Z,"ABC 12/3","7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione","7(1,3dioxolan2ylmethyl)1,3dimethylpurine
2,6dione","7-(1,3-Dioxolan-2-ylmethyl)theophylline","7(1,3Dioxolan2ylmethyl)theophylline",MPM23GMO7Z,Dioxyfilline,Theophylline,7-(1,7(1,3-dioxolan-,3dioxolan,T0480,S4164,Prestw-1136,Doxofylline}

> <pdid>
PD001310

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE)}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{50942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  6 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18982

> <plate>
PLATE 008

> <well>
K6

> <supplier_cmpd_name>
3',4'-Dihydroxyacetophenone

> <ctcr_id>
12525

> <supplier_cmpd_id>
T3734

> <smiles>
C(=O)(C)c1cc(c(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3',4'Dihydroxyacetophenone",1197-09-7,1197097,"1-(3,4-Dihydroxyphenyl)ethanone","1(3,4Dihydroxyphenyl)ethanone","3,4-DIHYDROXYACETOPHENONE","3,4DIHYDROXYACETOPHENONE",Acetopyrocatechol,Qingxintong,4
-Acetylpyrocatechol,4Acetylpyrocatechol,"Ethanone, 1-(3,4-dihydroxyphenyl)-","Ethanone, 1(3,4dihydroxyphenyl)",4-Acetocatechol,4Acetocatechol,4-Acetopyrocatechol,4Acetopyrocatechol,Acetophenone-3',Ace
tophenone3',4'-dihydro,4'dihydro,T3734,"3',4'-Dihydroxyacetophenone"}

> <pdid>
PD065356

> <targets>
{"Platelet aggregation"}

> <classes>
{Others}

> <pubchem_cids>
{14530}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6971    0.7364    0.0000 C   0  0
  -11.8298   -0.7450    0.0000 N   0  0
  -13.2959   -1.0620    0.0000 N   0  0
  -14.0504    0.2345    0.0000 N   0  0
  -13.0506    1.3527    0.0000 N   0  0
  -13.3590    2.8214    0.0000 C   0  0
  -12.3278    3.9034    0.0000 C   0  0
  -12.7516    5.3423    0.0000 C   0  0
  -14.2097    5.6947    0.0000 C   0  0
  -15.2438    4.6082    0.0000 C   0  0
  -14.8200    3.1693    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18983

> <plate>
PLATE 008

> <well>
K7

> <supplier_cmpd_name>
Cilostazol

> <ctcr_id>
882

> <supplier_cmpd_id>
T0462

> <smiles>
O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1

> <pd_targets>
{LMNA,TSHR,MAPK1,THPO,CYP3A4,PMP22,NPSR1,PDE3A,NFO,CYP2C9,CYP1A2,PDE3B,KMT2A,MEN1,RORC,ALDH1A1,BLM,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Ion channel",Transporter,"Family A G protein-coupled receptor",Kinase,"Cytochr
ome P450",Phosphodiesterase,Hydrolase,Reader,"Nuclear receptor",Oxidoreductase,"Voltage-gated ion channel","Primary active transporter","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome 
P450 family 3","Phosphodiesterase 3","Cytochrome P450 family 2","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ATP-binding cassette","Gl
ycohormone receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Phosphodiesterase 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nu
clear hormone receptor subfamily 1 group F","Phosphodiesterase 3B","ABCC subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P4
50 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Cyclic nucleotide turnover/signalling","Nuclear hormone receptors","ATP-binding cassette transpo
rter family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP2 family: 
drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Immune System",Hemostasis,Metabolism,"Developmental Biology","Signal Transduction","Gene expression (Transcription)","DNA Repair",Mitotic,"Infectious disease","Innate Immune Sys
tem","Platelet activation","signaling and aggregation","Metabolism of lipids","Nervous system development","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Signaling by R
eceptor Tyrosine Kinases","DNA Double-Strand Break Repair","M Phase","Leishmania infection","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolv
ing mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","Phase I - Functionalization of compounds","Generic Transcription Pathway","Signalin
g by Insulin receptor","Homology Directed Repair","Response to elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5)
 Cascade","Biosynthesis of DHA-derived SPMs","G alpha (s) signalling events","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Insulin receptor signalling cascade",
"Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Platelet degranulation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite 
infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","HDR through Homologous Re
combination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic
 amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events me
diated by MAP kinases","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","PDE3B signalling","ERKs are inactivated"}

> <broad_targets>
{PDE3A,PDE3B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{cilostazol,73963-72-1,73963721,Pletal,Cilostazole,Pletaal,OPC-13013,OPC13013,Cilostazolum,"Cilostazolum (INN-Latin)","Cilostazolum (INNLatin)","OPC 13013","OPC 21",OPC-21,OPC21,"6-(4-(1-cyclohexyltet
razol-5-yl)butoxy)-3,4-dihydro-1H-quinolin-2-one","6(4(1cyclohexyltetrazol5yl)butoxy)3,4dihydro1Hquinolin2one",C20H27N5O2,6-(4-(1-Cyclohexyl-1H-tetrazol-5-,6(4(1Cyclohexyl1Htetrazol5,T0462,1505230,Pre
stw-587,Cilostazol,CILOSTAZOL}

> <pdid>
PD000554

> <targets>
{Autophagy,Phosphodiesterase (PDE)}

> <classes>
{phosphodiesterase inhibitor,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    2.6609   -6.1420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  4  1  0
 20 21  1  0
 20 22  1  0
 22  2  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18984

> <plate>
PLATE 008

> <well>
K8

> <supplier_cmpd_name>
Meprednisone

> <ctcr_id>
6775

> <supplier_cmpd_id>
T6580

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{}

> <synonyms>
{Betapar,Betanisona,Bitanisone,Betalone,Lepicortin-beta,Lepicortinbeta,"Deltisona B","Deltacortene beta",Betapred,"Deltacortone Beta",NSC-527579,NSC527579,"Dexamethasone Impurity J",16.beta.-Methylpre
dnisone,16.beta.Methylprednisone,AKOS015895270,LS-14958,LS14958,FT-0659009,FT0659009,FT-0671646,FT0671646,Preg,T6580,S1689,Meprednisone}

> <pdid>
PD012156

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.6493   -9.7169    0.0000 C   0  0
    4.4967   -8.4792    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  2  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18985

> <plate>
PLATE 008

> <well>
K9

> <supplier_cmpd_name>
Pimobendan

> <ctcr_id>
4576

> <supplier_cmpd_id>
T1708

> <smiles>
COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C4=NNC(=O)CC4C

> <pd_targets>
{PDE3A,PDE3B,AGTR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Peptide receptor (family A GPCR)","Phosphodiesterase 3A","Short peptide receptor (family A GP
CR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74150-27-9,74150279,pimobendane,Acardi,dl-Pimobendan,dlPimobendan,(-)-Pimobendan,()Pimobendan,Pimobendanum,"Pimobendan, (-)-","Pimobendan, ()","UD-CG 115","UDCG 115","Pimobendan (Vetmedin)",UNII-613J
XV89SU,UNII613JXV89SU,UNII-9HTU209Z0N,UNII9HTU209Z0N,118428-37-8,118428378,"BRN 4207330",CHEMBL24646,UD-CG-115BS,UDCG115BS,613JXV89SU,9HTU209Z0N,UD,T1708,S1550,Pimobendan}

> <pdid>
PD000457

> <targets>
{PDE,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    9.8823   -2.2456    0.0000 Na  0  3
    7.3823   -2.2456    0.0000 Na  0  3
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9893   -5.3760    0.0000 O   0  0
    3.5431   -6.8090    0.0000 P   0  0
    2.0798   -7.1384    0.0000 O   0  5
    3.0965   -8.2409    0.0000 O   0  5
    4.5598   -7.9119    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  8  1  0
 18 12  1  0
 18 19  1  1
  9 20  1  0
 20  4  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  CHG  4   1   1   2   1  30  -1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18986

> <plate>
PLATE 008

> <well>
K10

> <supplier_cmpd_name>
Prednisolone phosphate sodium

> <ctcr_id>
4868

> <supplier_cmpd_id>
T0208

> <smiles>
[Na+].[Na+].C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)CO[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"prednisolone sodium phosphate",125-02-0,125020,HMS3264J09,AKOS015962823,AC-2371,AC2371,CCG-213527,CCG213527,T0208,1505712,"Prednisolone phosphate sodium","PREDNISOLONE SODIUM PHOSPHATE"}

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45357933,45006142}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18987

> <plate>
PLATE 008

> <well>
K11

> <supplier_cmpd_name>
Milrinone

> <ctcr_id>
6778

> <supplier_cmpd_id>
T1096

> <smiles>
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2

> <pd_targets>
{PDE3A,PDE3B,PDE4A,PDE5A,TSHR,PDE4B,PDE4C,PDE4D,AMPC,PDE2A,PTGS1,KDM4E,LMNA,BLM,HPGD,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other nuclear protein",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Eraser,"Phosphodiesterase 3","Phosphodiester
ase 4","Phosphodiesterase 5","Peptide receptor (family A GPCR)","Phosphodiesterase 2","Lysine demethylase","Small molecule receptor (family A GPCR)","Phosphodiesterase 3A","Phosphodiesterase 4A","Phos
phodiesterase 5A","Glycohormone receptor","Phosphodiesterase 3B","Phosphodiesterase 2A","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycop
rotein hormone receptors",Cyclooxygenase,"1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Hemostasis,Disease,"Signal Transduction",Metabolism,"Cell Cycle","DNA Repair","Platelet homeostasis","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of l
ipids",Mitotic,"DNA Double-Strand Break Repair","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Signaling by Insulin receptor","GPCR downstream signalling","Fatty acid metabolism",
"M Phase","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","cGMP effects","Leishmania parasite growth and survival","Insulin receptor signal
ling cascade","G alpha (s) signalling events","Arachidonic acid metabolism","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Stran
d Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","IRS-mediated signalling","Synthesis o
f Prostaglandins (PG) and Thromboxanes (TX)","Opioid Signalling","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","
ADORA2B mediated anti-inflammatory cytokines production","PI3K Cascade","DARPP-32 events","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine rece
ptors","PKB-mediated events","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","PDE3B signalling"}

> <broad_targets>
{PDE2A,PDE3A,PDE3B,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{milrinone,78415-72-2,78415722,Primacor,Milrinona,Milrinonum,6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile,6methyl2oxo5pyridin4yl1Hpyridine3carbonitrile,"WIN 47203","2-methyl-6-oxo-1,6-dihy
dro-(3,4'-bipyridine)-5-carbonitrile","2methyl6oxo1,6dihydro(3,4'bipyridine)5carbonitrile",UNII-JU9YAX04C7,UNIIJU9YAX04C7,3-Cyano-6-methyl-5-(4-pyridyl)-2-pyridone,3Cyano6methyl5(4pyridyl)2pyridone,MF
CD0,T1096,SAM001246611,Prestw-1065,Milrinone,CPD000058475}

> <pdid>
PD000378

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 N   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 N   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 C   0  0
   -9.0921   -5.2641    0.0000 O   0  0
   -7.7860   -7.5106    0.0000 C   0  0
   -9.0812   -8.2672    0.0000 C   0  0
   -9.0737   -9.7672    0.0000 C   0  0
   -7.7708  -10.5106    0.0000 C   0  0
   -6.4756   -9.7541    0.0000 C   0  0
   -6.4832   -8.2541    0.0000 C   0  0
   -7.7602  -12.0114    0.0000 O   0  0
   -6.4563  -12.7530    0.0000 C   0  0
  -10.3712  -10.5215    0.0000 O   0  0
  -11.6729   -9.7762    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11  6  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18989

> <plate>
PLATE 008

> <well>
K13

> <supplier_cmpd_name>
Vesnarinone

> <ctcr_id>
11253

> <supplier_cmpd_id>
T3465

> <smiles>
N1C(=O)CCc2cc(ccc12)N1CCN(CC1)C(=O)c1cc(c(cc1)OC)OC

> <pd_targets>
{PDE3A,PDE3B,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,"Voltage-gated ion channel","Phosphodiesterase 3","Potassium channels","Phosphodiesterase 3A","Phosphodiesterase 3B","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cyclic nucleotide turnover/signalling","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potassium channels","Voltage-gated potassium channels"
}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cardiac conduction","GPCR downstream signalling","Signaling by Insulin receptor","Phase 3 - ra
pid repolarisation","G alpha (s) signalling events","Insulin receptor signalling cascade","IRS-mediated signalling","PI3K Cascade","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{KCNH2,PDE3A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{vesnarinone,J-690354,J690354,Q7923264,"6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-3,4-dihydrocarbostyril","6(4(3,4dimethoxybenzoyl)1piperazinyl)3,4dihydrocarbostyril","BENZYL2-ACETAMIDO-4,6-O-BENZYLI
DENE-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE","BENZYL2ACETAMIDO4,6OBENZYLIDENE2DEOXYALPHADGLUCOPYRANOSIDE","3,4-Dihydro-6-(4-(3,4-dimethoxybenzoyl)-1-piperazinyl)-2-(1H)-quinolinone","3,4Dihydro6(4(3,4dimetho
xybenzoyl)1piperazinyl)2(1H)quinolinone",T3465,Vesnarinone}

> <pdid>
PD072338

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{5663}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 44  0  0  1  0            999 V2000
    3.5460   -2.4706    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0  1  0  0  0
    5.0045   -0.5307    0.0000 O   0  0
    4.9799   -2.0305    0.0000 C   0  0  1  0  0  0
    6.1795   -2.9323    0.0000 C   0  0
    6.1102   -4.4258    0.0000 C   0  0
    7.3736   -5.2344    0.0000 C   0  0
    8.7056   -4.5446    0.0000 C   0  0
    8.7742   -3.0461    0.0000 C   0  0
    7.5108   -2.2375    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    1.8092   -2.4288    0.0000 C   0  0
    0.3208   -2.2427    0.0000 O   0  0
    2.3922   -3.8118    0.0000 C   0  0
    1.4867   -5.0087    0.0000 O   0  0
    2.0696   -6.3917    0.0000 C   0  0
    3.5580   -6.5778    0.0000 O   0  0
    1.1641   -7.5886    0.0000 C   0  0
    1.7467   -8.9709    0.0000 C   0  0
   -0.3243   -7.4025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  8 14  1  0
 14 15  1  0
  5 15  1  1
  7 16  1  6
  6 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
  4 20  1  6
 21 20  1  1
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  3 30  1  6
  2 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18990

> <plate>
PLATE 008

> <well>
K14

> <supplier_cmpd_name>
Ciclesonide

> <ctcr_id>
11125

> <supplier_cmpd_id>
T2526

> <smiles>
O1[C@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@@H](O)C3)C[C@H]2O[C@H]1C1CCCCC1)C)C(=O)COC(=O)C(C)C

> <pd_targets>
{NR3C1,REP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member
 1"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Anti-infective targets","Steroid hormone receptors","Viral protein targets","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","FOXO-mediated transcription","SARS-CoV-2 Infect
ion","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Osonase,Osonide,Ciclesonide,Omnaris,Alvesco,Zetonna,126544-47-6,126544476,RPR251526,UNII-S59502J185,UNIIS59502J185,RPR-251526,S59502J185,141845-82-1,141845821,Omnair,"RPR 251526","Alvesco HFA","Omnar
is HFA","Alvesco (TN)","Omnaris (TN)","Ciclesonide (USAN:INN)",BTR-15K,BTR15K,Cicleso,T2526}

> <pdid>
PD009509

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.7248   -1.2135    0.0000 B   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -9.0855   -2.2730    0.0000 N   0  0
    3.1882   -2.6401    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  3  0
  1 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18991

> <plate>
PLATE 008

> <well>
K15

> <supplier_cmpd_name>
Crisaborole

> <ctcr_id>
11284

> <supplier_cmpd_id>
T4285

> <smiles>
B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O

> <pd_targets>
{PDE4B,PDE4C,PDE4A,PDE4D,PDE7A,PDE1A,PDE3A,PDE3B}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 7","Phosphodiesterase 1","Phosphodiesterase 3","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4A","Phosphodiesteras
e 4D","Phosphodiesterase 7A","Phosphodiesterase 1A","Phosphodiesterase 3A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","DAG and IP3 signaling","G alpha (i) signalling events","G alpha (s) signalling e
vents","CaM pathway","Opioid Signalling","Calmodulin induced events","DARPP-32 events","Cam-PDE 1 activation"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Crisaborole,906673-24-3,906673243,AN-2728,AN2728,"4-((1-Hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-5-yl)oxy)benzonitrile","4((1Hydroxy1,3dihydrobenzo(c)(1,2)oxaborol5yl)oxy)benzonitrile",Eucrisa,"AN 27
28","5-(4-cyanophenoxy)-2,3-dihydro-1-hydroxy-2,1-benzoxaborole","5(4cyanophenoxy)2,3dihydro1hydroxy2,1benzoxaborole",UNII-Q2R47HGR7P,UNIIQ2R47HGR7P,"Crisaborole topical ointment 2",Q2R47,T4285}

> <pdid>
PD012854

> <targets>
{PDE4}

> <classes>
{Metabolism}

> <pubchem_cids>
{44591583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 44  0  0  1  0            999 V2000
    5.3304   -4.0384    0.0000 F   0  0
    4.9622   -2.5843    0.0000 C   0  0
    6.0373   -1.5383    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    2.4440   -3.2226    0.0000 F   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -2.5245    2.0171    0.0000 O   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 N   0  0
   -3.2467    5.9223    0.0000 C   0  0
   -4.4194    6.8575    0.0000 C   0  0
   -5.8158    6.3095    0.0000 C   0  0
   -6.0393    4.8263    0.0000 C   0  0
   -4.8666    3.8910    0.0000 C   0  0
   -6.9891    7.2452    0.0000 N   0  0
   -6.9071    8.7295    0.0000 C   0  0
   -5.7499    9.6838    0.0000 C   0  0
   -5.9977   11.1632    0.0000 C   0  0
   -7.4028   11.6882    0.0000 C   0  0
   -8.5601   10.7339    0.0000 N   0  0
   -8.3122    9.2545    0.0000 C   0  0
   -9.2455    8.0812    0.0000 N   0  0
   -8.4174    6.8306    0.0000 C   0  0
   -8.9341    5.4224    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 N   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.4008   -2.9088    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 22  1  0
 30 31  2  0
 12 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38  9  1  0
 38 39  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18992

> <plate>
PLATE 008

> <well>
K16

> <supplier_cmpd_name>
BMS-927711

> <ctcr_id>
12526

> <supplier_cmpd_id>
T4610

> <smiles>
Fc1cccc(c1F)[C@@H]6CC[C@@H](OC(=O)N2CCC(CC2)N3c4cccnc4NC3=O)c5ncccc5[C@H]6N

> <pd_targets>
{CYP3A4,CALCRL,RAMP1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family B G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family B GPCR)","Cytochrome P450 family 3A","Calcitonin-like receptor"
,"Cytochrome P450 3A4","Calcitonin gene-related peptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Calcitonin receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Biosynthesis of DHA-derived SPMs","Leishmania parasi
te growth and survival","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokine
s production"}

> <broad_targets>
{CALCA}

> <broad_moa>
{"calcitonin antagonist"}

> <synonyms>
{MS92771,Rimegepant,BMS-927711,BMS927711,1289023-67-1,1289023671,"BMS 927711",UNII-997WVV895X,UNII997WVV895X,CHEMBL2178422,C28H28F2N6O3,997WVV895X,"1289023-67-1 (free base)","1289023671 (free base)","
Nurtec ODT","Rimegepant (USAN:INN)",BHV-3000,BHV3000,"Rimegepant (USAN/INN)",BMS-927711(Rimegepant),BMS927711(Rimegepant),SCHEMBL1670580,Rimege,T4610}

> <pdid>
PD058039

> <targets>
{CGRP,CGRP Receptor}

> <classes>
{Membrane transporter/Ion channel,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{51049968}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
    2.5988    1.5004    0.0000 S   0  0
    2.5983    3.0004    0.0000 O   0  0
    3.8975    2.2511    0.0000 O   0  0
    3.8990    0.7508    0.0000 N   0  0
    5.1980    1.5009    0.0000 C   0  0
    3.8995   -0.7492    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18993

> <plate>
PLATE 008

> <well>
K17

> <supplier_cmpd_name>
BRL 50481

> <ctcr_id>
12527

> <supplier_cmpd_id>
T5106

> <smiles>
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)C

> <pd_targets>
{ALDH1A1,PDE7A,PDE7B,CHRM1,PMP22,ALOX15,APEX1,NFKB1,BLM,PDE4D,CYP3A4,PDE4B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein",Oxidoreductase,Phosphodiesterase,"Family A G protein-coupled receptor","Cytochrome P450","Phosphodiesterase 7","Small molec
ule receptor (family A GPCR)","Phosphodiesterase 4","Cytochrome P450 family 3","Phosphodiesterase 7A","Phosphodiesterase 7B","Monoamine receptor","Phosphodiesterase 4D","Cytochrome P450 family 3A","Ph
osphodiesterase 4B","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Acetylcholine rece
ptors (muscarinic)",Lipoxygenases,"CYP3 family"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","DNA Repair","Immune System","Biological oxidations","Signaling by GPCR","Nervous system development","Metabolism of lipids","Base Excision Re
pair","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Phase I - Functionalization of compounds","GPCR downstream signalling","GPCR ligand binding","EGR2 and SOX10-mediated init
iation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Signaling by Interleukins","Homology Directed Repair","Ethanol 
oxidation","G alpha (s) signalling events","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Int
erleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G alpha (i) signalling events","Biosynthesis of DHA-derived SPMs","Amine ligand-binding rece
ptors","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Opioid Signalling","Biosynthesis of maresi
ns","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","DARPP-32 e
vents","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PDE7A,PDE7B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{BRL-50481,BRL50481,433695-36-4,433695364,"BRL 50481","N,N,2-trimethyl-5-nitrobenzenesulfonamide","N,N,2trimethyl5nitrobenzenesulfonamide","N,N,2-Trimethyl-5-nitro-benzenesulfonamide","N,N,2Trimethyl5
nitrobenzenesulfonamide",UNII-03G869PR3P,UNII03G869PR3P,"Benzenesulfonamide, N,N,2-trimethyl-5-nitro-","Benzenesulfonamide, N,N,2trimethyl5nitro","5-Nitro-2,N,N-trimethylbenzenesulfonamide","5Nitro2,N
,Ntrimethylbenzenesulfonamide",CHEM,T5106}

> <pdid>
PD015343

> <targets>
{PDE7}

> <classes>
{Metabolism}

> <pubchem_cids>
{2921148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8716   -8.2615    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    1.2738   -8.2484    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 21 22  2  0
 12 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18994

> <plate>
PLATE 008

> <well>
K18

> <supplier_cmpd_name>
NQ301

> <ctcr_id>
11800

> <supplier_cmpd_id>
T3757

> <smiles>
CC(=O)c1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NQ301,130089-98-4,130089984,"2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione","2(4acetylanilino)3chloronaphthalene1,4dione","NQ 301",NQ-301,"2-((4-Acetylphenyl)amino)-3-chloro-1,4-naphthalenedione"
,"2((4Acetylphenyl)amino)3chloro1,4naphthalenedione","Compound 211",CBMicro_013906,CBMicro013906,CBMicro-013906,"CBMicro 013906",SCHEMBL6506775,CHEMBL3322530,AOB1669,ZINC275251,BCP24908,EX-A1233,EXA12
33,SMSF00045,T3757}

> <pdid>
PD039568

> <targets>
{arachidonic acid-challenged rabbit platelet aggregation,collagen-challenged rabbit platelet aggregation,U46619-challenged rabbit platelet aggregation,Thrombin}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{781109}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -4.4141   -3.9860    0.0000 C   0  0
   -5.4142   -5.1040    0.0000 C   0  0
   -6.8824   -4.7969    0.0000 C   0  0
   -7.3506   -3.3719    0.0000 C   0  0
   -6.3506   -2.2539    0.0000 C   0  0
   -6.8188   -0.8288    0.0000 F   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19  3  1  0
 19  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18995

> <plate>
PLATE 008

> <well>
K19

> <supplier_cmpd_name>
BW-A78U

> <ctcr_id>
12528

> <supplier_cmpd_id>
T5101

> <smiles>
CNc1ncnc2n(Cc3ccccc3F)cnc12

> <pd_targets>
{PDE5A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 5","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WA78,101155-02-6,101155026,"BW-A 78U","BWA 78U",BW-A78U,BWA78U,9-(2-fluorobenzyl)-6-(methylamino)-9H-purine,9(2fluorobenzyl)6(methylamino)9Hpurine,9-((2-fluorophenyl)methyl)-N-methylpurin-6-amine,9((
2fluorophenyl)methyl)Nmethylpurin6amine,BW-A-78U,UNII-DX8S5Q0N0S,UNIIDX8S5Q0N0S,DX8S5Q0N0S,"BW A78U","9H-Purin-6-amine, 9-((2-fluorophenyl)methyl)-N-methyl-","9HPurin6amine, 9((2fluorophenyl)methyl)Nm
ethyl",CHEMBL445098,"BRN 4",T5101}

> <pdid>
PD103273

> <targets>
{PDE4,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{127779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   22.0815   -5.3233    0.0000 C   0  0
   20.7801   -6.0692    0.0000 O   0  0
   19.4822   -5.3155    0.0000 C   0  0
   18.1797   -6.0595    0.0000 C   0  0
   16.8842   -5.3035    0.0000 C   0  0
   16.8910   -3.8036    0.0000 C   0  0
   18.1935   -3.0595    0.0000 C   0  0
   19.4891   -3.8155    0.0000 C   0  0
   15.5948   -3.0472    0.0000 S   0  0
   15.6021   -1.5472    0.0000 O   0  0
   14.2995   -2.2906    0.0000 O   0  0
   14.2911   -3.7908    0.0000 N   0  0
   12.9948   -3.0344    0.0000 C   0  0  1  0  0  0
   11.6911   -3.7780    0.0000 C   0  0
   10.3949   -3.0217    0.0000 N   0  0
    9.0912   -3.7653    0.0000 C   0  0
    9.0864   -5.2653    0.0000 N   0  0
    7.7850   -6.0111    0.0000 C   0  0
    7.7803   -7.5111    0.0000 C   0  0
    6.4884   -5.2570    0.0000 N   0  0
    6.4930   -3.7570    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   12.9991   -1.5336    0.0000 C   0  0
   11.7027   -0.7791    0.0000 O   0  0
   14.3005   -0.7877    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 38 39  2  0
 39 30  1  0
 13 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18996

> <plate>
PLATE 008

> <well>
K20

> <supplier_cmpd_name>
GLPG0187

> <ctcr_id>
12529

> <supplier_cmpd_id>
T4259

> <smiles>
COc1ccc(cc1)S(=O)(=O)N[C@@H](CNc2nc(C)nc(c2C)N3CCC(CC3)c4ccc5CCCNc5n4)C(=O)O

> <pd_targets>
{ITGA5,ITGB1,ITGAV,ITGB6,ITGB5,ITGB8,ITGB3}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"integrin antagonist"}

> <synonyms>
{GLPG0187,GLPG-0187,1320346-97-1,1320346971,UNII-43A5P87Z4T,UNII43A5P87Z4T,43A5P87Z4T,SCHEMBL2372722,CHEMBL3319236,AMY16777,EX-A1730,EXA1730,BDBM50497714,ZINC113459996,ACN-037542,ACN037542,CS-6476,CS6
476,DB12297,AC-29869,AC29869,HY-100506,HY100506,Q27258640,T4259}

> <pdid>
PD058153

> <targets>
{¦Áv¦Â1 integrin,Integrin}

> <classes>
{Cytoskeletal Signaling,Cytoskeleton}

> <pubchem_cids>
{53340771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.5992    1.5005    0.0000 C   0  0
   -1.3010    2.2104    0.0000 C   0  0
   -1.3027    3.7104    0.0000 C   0  0
   -2.6025    4.4589    0.0000 C   0  0
   -3.9007    3.7075    0.0000 C   0  0
   -3.8991    2.2075    0.0000 C   0  0
   -2.6073    5.9598    0.0000 C   0  0
   -1.3104    6.7135    0.0000 O   0  0
   -3.9082    6.7065    0.0000 O   0  0
   -3.8974    0.7473    0.0000 C   0  0
   -5.1949   -0.0054    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18997

> <plate>
PLATE 008

> <well>
K21

> <supplier_cmpd_name>
Cilomilast

> <ctcr_id>
581

> <supplier_cmpd_id>
T6445

> <smiles>
COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(O)=O)C#N

> <pd_targets>
{PDE4B,PDE1B,PDE8A,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 1","Phosphodiesterase 8","Phosphodiesterase 4B","Phosphodiesterase 1B","Phosphodiesterase 8A","Phosphodiesterase 4A","Phosphodiestera
se 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","DAG and IP3 signaling","G alpha (i) signalling events","CaM pathway","G alpha (s
) signalling events","Opioid Signalling","Calmodulin induced events","DARPP-32 events","Cam-PDE 1 activation"}

> <broad_targets>
{PDE4A,PDE4B,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Cilomilast,153259-65-5,153259655,Ariflo,SB-207499,SB207499,"SB 207499",Cilomelast,UNII-8ATB1C1R6X,UNII8ATB1C1R6X,8ATB1C1R6X,"4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid"
,"4cyano4(3cyclopentyloxy4methoxyphenyl)cyclohexane1carboxylic acid",CHEMBL511115,NCGC00167520-01,NCGC0016752001,4-cyano-4-(3-cyclopentyloxy-4-methoxy-phenyl,4cyano4(3cyclopentyloxy4methoxyphenyl,T644
5,S1455}

> <pdid>
PD011186

> <targets>
{PDE,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{151170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -6.1706   -4.0096    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 O   0  0
    2.2139   -4.7107    0.0000 C   0  0
    2.6605   -6.1427    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  7  1  0
 26 10  1  0
 26 27  1  6
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18998

> <plate>
PLATE 008

> <well>
K22

> <supplier_cmpd_name>
Hydrocortisone butyrate

> <ctcr_id>
1513

> <supplier_cmpd_id>
T0270

> <smiles>
CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)CO

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,Reader,Protease,"Nuclear receptor",Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hor
mone receptor subfamily 3 group C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX1","FOXO-mediated transcription","RUNX1 regulates genes involved in megakaryocyte diff
erentiation and platelet function","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001651,Spectrum001651,Spectrum-001651,"Spectrum 001651",Spectrum2_001106,Spectrum2001106,Spectrum2-001106,"Spectrum2 001106",Spectrum3_001589,Spectrum3001589,Spectrum3-001589,"Spectrum3 0015
89",Spectrum4_000581,Spectrum4000581,Spectrum4-000581,"Spectrum4 000581",Spectrum5_001171,Spectrum5001171,Spectrum5-001171,"Spectrum5 001171",BSPBio_003158,BSPBio003158,BSPBio-003158,"BSPBio 003158",K
BioGR_001042,KBioGR001042,KBioGR-001042,"KBioGR 001042",KBioSS_002131,KBioSS002131,KBioSS-002131,"KBioSS 002131",DivK1c_000743,DivK1c000743,DivK1c-000743,"DivK1c 000743",SPECTRUM1503273,SPBio_001212,S
PBio001212,SPBio-001212,"SPBio 001212",HMS502F05,KBio1_000743,KBio1000743,KBio1-000743,"KBio1 000743",KBio2_002131,KBio2002131,KBio2-002131,"KBio2 002131",KBio2_004699,KBio2004699,KBio2-004699,"KBio2 
004699",KBio2_00726,KBio200726,KBio2-00726,"KBio2 00726",T0270,1503273,"Hydrocortisone butyrate","HYDROCORTISONE BUTYRATE"}

> <pdid>
PD001010

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702240}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7869   -6.0256    0.0000 C   0  0
    6.4915   -5.2692    0.0000 O   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8818    2.5602    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   10.2876   -1.2760    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 14  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
18999

> <plate>
PLATE 008

> <well>
L3

> <supplier_cmpd_name>
HLCL-61 hydrochloride

> <ctcr_id>
12530

> <supplier_cmpd_id>
T6857

> <smiles>
COc1ccccc1CNCc1cc2c(cc1)n(CC)c1c2cccc1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRMT5}

> <broad_moa>
{"protein arginine N-methyltransferase inhibitor"}

> <synonyms>
{"LCL61 HYDROCHLORID","HLCL-61 hydrochloride","HLCL61 hydrochloride",1158279-20-9,1158279209,"Hlcl-61 HCl","Hlcl61 HCl","HLCL-61 (hydrochloride)","HLCL61 (hydrochloride)",HLCL61,"1-(9-Ethyl-9H-carbazo
l-3-yl)-N-(2-methoxybenzyl)methanamine hydrochloride","1(9Ethyl9Hcarbazol3yl)N(2methoxybenzyl)methanamine hydrochloride","1158279-20-9 (HCl)","1158279209 (HCl)",BCP20660,EX-A1869,EXA1869,MFCD09446681,
s8209,AKOS030526278,T6857}

> <pdid>
PD062716

> <targets>
{PRMT5}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{17208222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 53  0  0  0  0            999 V2000
    2.5995    3.0017    0.0000 C   0  0
    2.5974    1.5017    0.0000 C   0  0
    1.2995    2.2537    0.0000 C   0  0
    1.2970    0.7539    0.0000 C   0  0
    3.8956    0.7486    0.0000 C   0  0
    3.8951   -0.7523    0.0000 C   0  0
    5.1942   -1.5023    0.0000 O   0  0
    2.5956   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2611    0.0000 C   0  0
    3.8826   -9.7611    0.0000 C   0  0
    2.5814  -10.5075    0.0000 C   0  0
    1.2845   -9.7538    0.0000 C   0  0
    1.2888   -8.2538    0.0000 C   0  0
    2.5899   -7.5075    0.0000 C   0  0
   -0.0173  -10.5005    0.0000 C   0  0
   -0.0240  -12.0005    0.0000 C   0  0
   -1.3263  -12.7448    0.0000 C   0  0
   -2.6220  -11.9891    0.0000 C   0  0
   -2.6154  -10.4891    0.0000 C   0  0
   -1.3131   -9.7448    0.0000 N   0  0
    6.4920   -5.2654    0.0000 N   0  0
    7.7894   -6.0199    0.0000 C   0  0
    7.7842   -7.5199    0.0000 O   0  0
    9.0920   -5.2745    0.0000 C   0  0
    9.1003   -3.7737    0.0000 C   0  0
   10.4030   -3.0300    0.0000 C   0  0
    9.1079   -2.2737    0.0000 C   0  0
    7.8052   -3.0169    0.0000 C   0  0
   10.3893   -6.0290    0.0000 N   0  0
   11.6919   -5.2835    0.0000 C   0  0
   11.6972   -3.7835    0.0000 O   0  0
   12.9893   -6.0380    0.0000 O   0  0
   14.2912   -5.2930    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1951    1.4994    0.0000 N   0  0
    5.1956    3.0002    0.0000 C   0  0
    3.8965    3.7502    0.0000 O   0  0
    6.4951    3.7510    0.0000 O   0  0
    6.4956    5.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 19 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 17 46  1  0
  5 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19000

> <plate>
PLATE 008

> <well>
L4

> <supplier_cmpd_name>
Atazanavir

> <ctcr_id>
5852

> <supplier_cmpd_id>
T0100L

> <smiles>
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",UGT1A1,POL,SLCO2B1,SLCO1B3,SLCO1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Protease,Transferase,Hydrolase,"Electrochemical transporter","Primary active transporter","Cysteine protease","Aspartic protease","SLC superfamily of solute 
carriers","ATP-binding cassette","Cysteine protease PAC clan","Aspartic protease AA clan","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cysteine protease C3A subfami
ly","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"UDP glucuronosyltransferases (UGT)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","SLCO family of organic anion transporting polypeptides","ABCB
 subfamily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Diseases of metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Abacavir transport and metabolism","Metabolic disorders of bi
ological oxidation enzymes","Transport of vitamins",nucleosides,"and related molecules","Metabolism of steroids","Abacavir transmembrane transport","Defective UGT1A1 causes hyperbilirubinemia","Transp
ort of organic anions","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"EUTERATED ATAZANIVIRD3",Atazanavir-d6,Atazanavird6,"198904-31-3 (free base)","198904313 (free base)",Atazanavir-(d5),Atazanavir(d5),Atazanavir-(d9),Atazanavir(d9),1332981-14-2,1332981142,Atazanavir-
(d18),Atazanavir(d18),"Atazanavir Impurity 1",SCHEMBL1396072,"Atazanavir R,S,S,S-diastereomer","Atazanavir R,S,S,Sdiastereomer","Atazanavir S,S,S,R-diastereomer","Atazanavir S,S,S,Rdiastereomer","Ataz
anavir R",S,T0100L,S3011,Atazanavir,"Deuterated Atazanivir-D3-3"}

> <pdid>
PD009825

> <targets>
{"HIV Protease"}

> <classes>
{}

> <pubchem_cids>
{21696352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 N   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
    1.2773    9.7548    0.0000 C   0  0
   -0.0254   10.4985    0.0000 C   0  0
    2.5724   10.5116    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -6.4984    5.2463    0.0000 C   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -5.1957    2.9983    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19001

> <plate>
PLATE 008

> <well>
L5

> <supplier_cmpd_name>
UNC0638

> <ctcr_id>
5340

> <supplier_cmpd_id>
T3257

> <smiles>
COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5

> <pd_targets>
{EHMT1,EHMT2,DNMT1,SPIN1}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Writer,"Protein methyltransferase","DNA methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.- Methyltransferases","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional Reg
ulation by TP53","SUMO E3 ligases SUMOylate target proteins","Regulation of TP53 Activity","SUMOylation of DNA methylation proteins","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC0638,1255580-76-7,1255580767,UNC-0638,"UNC 0638",UNII-26A103L2FO,UNII26A103L2FO,1255517-77-1,1255517771,CHEMBL1231795,26A103L2FO,cc-643,cc643,MLS006010242,GTPL7015,SCHEMBL14844528,CHEBI:95074,AOB1
616,DTXSID30154787,C30H47N5O2,HMS3426M09,HMS3743O07,BCP06142,EX-A2205,EXA2205,4142AH,BDBM50353128,N,T3257,4343,S8071}

> <pdid>
PD000003

> <targets>
{Histone Methyltransferase,Autophagy,Influenza Virus}

> <classes>
{Anti-infection,Autophagy,Epigenetics}

> <pubchem_cids>
{46224516}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 43  0  0  0  0            999 V2000
   -2.9067  -18.2278    0.0000 C   0  0
   -3.3720  -16.8018    0.0000 C   0  0
   -4.8397  -16.4922    0.0000 C   0  0
   -2.3698  -15.6846    0.0000 O   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -4.3031  -13.9482    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 O   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 P   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7858  -10.3069    0.0000 O   0  0
   -4.2540   -9.9960    0.0000 C   0  0
   -5.2581  -11.1114    0.0000 O   0  0
   -6.7264  -10.8005    0.0000 C   0  0
   -7.1905   -9.3741    0.0000 O   0  0
   -7.7305  -11.9159    0.0000 O   0  0
   -9.1988  -11.6050    0.0000 C   0  0
  -10.2024  -12.7198    0.0000 C   0  0
   -9.6629  -10.1786    0.0000 C   0  0
    6.3987   -6.4891    0.0000 O   0  0
    6.3987   -7.9891    0.0000 C   0  0
    5.0994   -8.7387    0.0000 O   0  0
    7.6987   -8.7391    0.0000 C   0  0
    8.9987   -7.9891    0.0000 C   0  0
   10.2987   -8.7391    0.0000 C   0  0
   11.5980   -7.9895    0.0000 O   0  0
   10.2987  -10.2391    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 20  1  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19002

> <plate>
PLATE 008

> <well>
L6

> <supplier_cmpd_name>
Tenofovir Disoproxil Fumarate

> <ctcr_id>
3141

> <supplier_cmpd_id>
T2409L

> <smiles>
CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sugammadex;Tenofovir DF","(S)-Tenofovir Disoproxil Fumarate","(S)Tenofovir Disoproxil Fumarate",HMS3654J04,AK-51342,AK51342,SY028733,FT-0651252,FT0651252,A814336,S1400,"Tenofovir Disoproxil Fumarate
"}

> <pdid>

> <targets>
{"Reverse Transcriptase"}

> <classes>
{Microbiology}

> <pubchem_cids>
{53394991}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2036    8.3653    0.0000 N   0  0
    0.7355    9.7904    0.0000 C   0  0
   -0.7644    9.7856    0.0000 C   0  0
   -0.1382   11.1487    0.0000 C   0  0
   -2.2532    9.6020    0.0000 C   0  0
   -1.2234    8.3576    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 13  1  0
  6 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19003

> <plate>
PLATE 008

> <well>
L7

> <supplier_cmpd_name>
MI-3

> <ctcr_id>
11950

> <supplier_cmpd_id>
T2643

> <smiles>
CC(C)c1nc(N2CCN(CC2)C2=NCC(C)(C)S2)c2ccsc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I,"Menin-MLL inhibitor 3","MeninMLL inhibitor 3",3846AH,ZINC95080576,AKOS026750578,DA-46476,DA46476,FT-0756844,FT0756844,W-6013,W6013,T2643,MI-3}

> <pdid>
PD056145

> <targets>
{Menin-MLL,Apoptosis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{71651135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.6305    0.7163    0.0000 C   0  0
   19.1398    0.5495    0.0000 C   0  0
   18.5469    1.3548    0.0000 C   0  0
   18.5376   -0.8252    0.0000 C   0  0
   17.0461   -0.9920    0.0000 N   0  0
   16.1587    0.2184    0.0000 C   0  0
   16.7624    1.5924    0.0000 C   0  0
   17.7564    1.7015    0.0000 O   0  0
   15.8750    2.8028    0.0000 C   0  0
   14.3828    2.6421    0.0000 C   0  0
   13.4968    3.8535    0.0000 C   0  0
   14.0997    5.2270    0.0000 C   0  0
   13.2117    6.4360    0.0000 C   0  0
   11.7207    6.2714    0.0000 C   0  0
   11.1178    4.8979    0.0000 C   0  0
   12.0058    3.6890    0.0000 C   0  0
   16.4787    4.1769    0.0000 N   0  0
   15.5914    5.3873    0.0000 C   0  0
   14.5973    5.2782    0.0000 O   0  0
   16.1950    6.7613    0.0000 O   0  0
   15.3092    7.9697    0.0000 C   0  0
   13.8092    7.9601    0.0000 C   0  0
   13.3366    9.3837    0.0000 O   0  0
   14.5445   10.2731    0.0000 C   0  0
   14.9977   11.7009    0.0000 O   0  0
   16.4977   11.7104    0.0000 C   0  0
   16.9703   10.2868    0.0000 C   0  0
   15.7636    9.3992    0.0000 C   0  0
   16.4424   -2.3661    0.0000 S   0  0
   15.5550   -1.1568    0.0000 O   0  0
   14.9514   -2.5298    0.0000 O   0  0
   17.3298   -3.5765    0.0000 C   0  0
   18.8209   -3.4133    0.0000 C   0  0
   19.7078   -4.6230    0.0000 C   0  0
   19.1035   -5.9960    0.0000 C   0  0
   19.9904   -7.2057    0.0000 N   0  0
   17.6124   -6.1592    0.0000 C   0  0
   16.7256   -4.9494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 24  1  0
 31 27  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19004

> <plate>
PLATE 008

> <well>
L8

> <supplier_cmpd_name>
Darunavir

> <ctcr_id>
1128

> <supplier_cmpd_id>
T2324

> <smiles>
CCO.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2COC3OCCC23)S(=O)(=O)c4ccc(N)cc4

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",POL,ABCB1,KCNH2,KCND3,KCNE1,KCNQ1,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel",Protease,"Primary active transporter","Voltage-gated ion channel","Cysteine protease","Aspartic protease","ATP-binding cassette","Potassium cha
nnels","Voltage-gated sodium channel","Cysteine protease PAC clan","Aspartic protease AA clan","ABCB subfamily","Voltage-gated potassium channel","Cysteine protease C3A subfamily","Aspartic protease A
2A subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium chann
els"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Developmental Biology","Abacavir transport and metabolism","Cardiac conduction","Nervous system development","Abacavir transmembrane transport","Phase 3 - rapid repol
arisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"TMC114 (Ethanolate)",T3335,T2324,S1620,Darunavir Ethanolate,Darunavir,"Darunavir Ethanolate"}

> <pdid>
PD009930

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{74109114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4930    3.7570    0.0000 C   0  0
    7.8464    3.1403    0.0000 N   0  0
    8.8465    4.2582    0.0000 C   0  0
    8.0924    5.5549    0.0000 C   0  0
    9.5859    5.6940    0.0000 C   0  0
    7.1890    6.7523    0.0000 C   0  0
    6.6262    5.2383    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19005

> <plate>
PLATE 008

> <well>
L9

> <supplier_cmpd_name>
MI-2

> <ctcr_id>
8281

> <supplier_cmpd_id>
T2649

> <smiles>
CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4=NCC(C)(C)S4

> <pd_targets>
{MEN1,KMT2A}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I,MI-2,MI2,1271738-62-5,1271738625,"Menin-MLL inhibitor MI-2","MeninMLL inhibitor MI2","MI-2 (Menin-MLL Inhibitor)","MI2 (MeninMLL Inhibitor)","Menin-MLL Inhibitor 2","MeninMLL Inhibitor 2","MI 2 (Me
nin-MLL Inhibitor)","MI 2 (MeninMLL Inhibitor)",CHEMBL3586089,"MI-2, Menin-MLL inhibitor 2","MI2, MeninMLL inhibitor 2",SCHEMBL12789963,AOB1818,DTXSID40716734,QCR-218,QCR218,CHEBI:124925,BDBM152235,BC
P11053,T2649,HY-15222,MI-2}

> <pdid>
PD003621

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54765302}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 57  0  0  0  0            999 V2000
    6.4956    5.2510    0.0000 C   0  0
    6.4951    3.7510    0.0000 O   0  0
    5.1956    3.0002    0.0000 C   0  0
    3.8965    3.7502    0.0000 O   0  0
    5.1951    1.4994    0.0000 N   0  0
    3.8956    0.7486    0.0000 C   0  0
    3.8951   -0.7523    0.0000 C   0  0
    5.1942   -1.5023    0.0000 O   0  0
    2.5956   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2611    0.0000 C   0  0
    3.8826   -9.7611    0.0000 C   0  0
    2.5814  -10.5075    0.0000 C   0  0
    1.2845   -9.7538    0.0000 C   0  0
    1.2888   -8.2538    0.0000 C   0  0
    2.5899   -7.5075    0.0000 C   0  0
   -0.0173  -10.5005    0.0000 C   0  0
   -0.0240  -12.0005    0.0000 C   0  0
   -1.3263  -12.7448    0.0000 C   0  0
   -2.6220  -11.9891    0.0000 C   0  0
   -2.6154  -10.4891    0.0000 C   0  0
   -1.3131   -9.7448    0.0000 N   0  0
    6.4920   -5.2654    0.0000 N   0  0
    7.7894   -6.0199    0.0000 C   0  0
    7.7842   -7.5199    0.0000 O   0  0
    9.0920   -5.2745    0.0000 C   0  0
   10.3893   -6.0290    0.0000 N   0  0
   11.6919   -5.2835    0.0000 C   0  0
   11.6972   -3.7835    0.0000 O   0  0
   12.9893   -6.0380    0.0000 O   0  0
   14.2912   -5.2930    0.0000 C   0  0
    9.1003   -3.7737    0.0000 C   0  0
   10.4030   -3.0300    0.0000 C   0  0
    9.1079   -2.2737    0.0000 C   0  0
    7.8052   -3.0169    0.0000 C   0  0
    2.5974    1.5017    0.0000 C   0  0
    2.5995    3.0017    0.0000 C   0  0
    1.2995    2.2537    0.0000 C   0  0
    1.2970    0.7539    0.0000 C   0  0
   18.0919   -4.1317    0.0000 O   0  0
   18.0919   -5.6317    0.0000 S   0  0
   16.7926   -6.3812    0.0000 O   0  0
   19.3912   -6.3812    0.0000 O   0  0
   18.0919   -7.1317    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  6 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 52 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19006

> <plate>
PLATE 008

> <well>
L10

> <supplier_cmpd_name>
Atazanavir sulfate

> <ctcr_id>
10

> <supplier_cmpd_id>
T0100

> <smiles>
COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C.OS(=O)(=O)O

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",UGT1A1,POL,SLCO2B1,SLCO1B3,SLCO1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Protease,Transferase,Hydrolase,"Electrochemical transporter","Primary active transporter","Cysteine protease","Aspartic protease","SLC superfamily of solute 
carriers","ATP-binding cassette","Cysteine protease PAC clan","Aspartic protease AA clan","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cysteine protease C3A subfami
ly","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"UDP glucuronosyltransferases (UGT)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","SLCO family of organic anion transporting polypeptides","ABCB
 subfamily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Diseases of metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Abacavir transport and metabolism","Metabolic disorders of bi
ological oxidation enzymes","Transport of vitamins",nucleosides,"and related molecules","Metabolism of steroids","Abacavir transmembrane transport","Defective UGT1A1 causes hyperbilirubinemia","Transp
ort of organic anions","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"BMS-232632 sulfate","BMS232632 sulfate",HMS3654J10,AK-97253,AK97253,FT-0662312,FT0662312,T0100,S1457,"Atazanavir sulfate","Atazanavir Sulfate"}

> <pdid>
PD009825

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{76034172}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 C   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 N   0  0
   -7.8092   -5.9837    0.0000 C   0  0
   -9.1052   -5.2270    0.0000 C   0  0
  -10.4095   -5.9679    0.0000 C   0  0
  -11.7033   -5.2089    0.0000 C   0  0
  -11.6930   -3.7090    0.0000 C   0  0
  -10.3888   -2.9680    0.0000 C   0  0
   -9.0950   -3.7269    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1015    3.0046    0.0000 C   0  0
   -6.2027    4.0231    0.0000 C   0  0
   -7.6856    3.7972    0.0000 C   0  0
   -8.4336    2.4970    0.0000 N   0  0
   -7.8833    1.1015    0.0000 C   0  0
   -6.4493    0.6617    0.0000 C   0  0
   -9.9325    2.6038    0.0000 C   0  0
  -10.7738    1.3619    0.0000 C   0  0
  -10.5878    3.9531    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  1  0
 33 34  1  0
 34 22  1  0
 20 35  1  0
 35 16  1  0
 35 36  2  0
 36  3  1  0
 18 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19007

> <plate>
PLATE 008

> <well>
L11

> <supplier_cmpd_name>
UNC0631

> <ctcr_id>
12531

> <supplier_cmpd_id>
T2354

> <smiles>
COc1c(OCCCN2CCCCC2)cc2nc(nc(NC3CCN(CC4CCCCC4)CC3)c2c1)N1CCCN(CC1)C(C)C

> <pd_targets>
{EHMT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC0631,1320288-19-4,1320288194,"UNC 0631",UNC-0631,CHEMBL1829305,SCHEMBL17909967,C37H61N7O2,HMS3748A09,BCP08635,EX-A2174,EXA2174,2781AH,BDBM50353132,ZINC72118635,AKOS026750443,SB19345,NCGC00189130-0
1,NCGC0018913001,NCGC00189130-05,NCGC0018913005,NCGC00189130-09,NCGC0018913009,HY-13808,HY13808,A13195,J-006106,J006106,T2354}

> <pdid>
PD012675

> <targets>
{G9a}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{53315868}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
    0.0347   -5.9774    0.0000 C   0  0
    1.3389   -6.7184    0.0000 N   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19008

> <plate>
PLATE 008

> <well>
L12

> <supplier_cmpd_name>
Dapivirine

> <ctcr_id>
1692

> <supplier_cmpd_id>
T1815

> <smiles>
Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1

> <pd_targets>
{"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CYP3A4,CYP3A5}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Dapivirine,244767-67-7,244767677,TMC-120,TMC120,"Dapivirine (TMC120)","TMC 120",UNII-TCN4MG2VXS,UNIITCN4MG2VXS,"R 147681","Benzonitrile, 4-((4-((2,4,6-trimethylphenyl)amino)-2-pyrimidinyl)amino)-","B
enzonitrile, 4((4((2,4,6trimethylphenyl)amino)2pyrimidinyl)amino)",TMC120-R147681,TMC120R147681,R147681,R-147681,TCN4MG2VXS,4-((4-(2,4((4(2,4,6-trim,6trim,T1815,S2914}

> <pdid>
PD004257

> <targets>
{Reverse Transcriptase,Apoptosis,Autophagy,HIV}

> <classes>
{Microbiology,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{214347}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   12.8969   -1.5032    0.0000 Cl  0  0
    9.0966    0.7447    0.0000 O   0  0
    7.7991    1.4973    0.0000 C   0  0
    6.4980    0.7492    0.0000 C   0  0  2  0  0  0
    5.1983    1.4996    0.0000 N   0  0
    3.8981    0.7500    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    5.1967   -0.0006    0.0000 O   0  0
    2.5983    1.5004    0.0000 C   0  0
    2.5983    3.0004    0.0000 C   0  0
    1.2993    3.7504    0.0000 C   0  0
    1.2993    5.2504    0.0000 C   0  0
    0.0002    6.0004    0.0000 C   0  0
   -1.2988    5.2504    0.0000 N   0  0
   -1.2988    3.7504    0.0000 C   0  0
    0.0002    3.0004    0.0000 C   0  0
    0.0002    1.5004    0.0000 C   0  0
   -1.2988    0.7504    0.0000 F   0  0
    1.2993    0.7504    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    9.0994   -0.7548    0.0000 C   0  0
   10.3969   -1.5074    0.0000 C   0  0
   10.3938   -3.0074    0.0000 C   0  0
    9.0933   -3.7547    0.0000 C   0  0
    7.7958   -3.0021    0.0000 C   0  0
    9.0902   -5.2556    0.0000 C   0  0
   10.3873   -6.0090    0.0000 F   0  0
    7.7894   -6.0025    0.0000 F   0  0
    9.0865   -6.7556    0.0000 F   0  0
    7.8027    2.9982    0.0000 N   0  0
    9.0164    3.8576    0.0000 C   0  0
    8.5534    5.2843    0.0000 C   0  0
    7.0534    5.2848    0.0000 C   0  0
    6.5894    3.8584    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  9  1  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19009

> <plate>
PLATE 008

> <well>
L13

> <supplier_cmpd_name>
(R)-PFI-2 hydrochloride

> <ctcr_id>
12532

> <supplier_cmpd_id>
T4583

> <smiles>
Cl.O=C([C@H](NS(=O)(=O)c2cc1CCNCc1c(F)c2)Cc3cccc(c3)C(F)(F)F)N4CCCC4

> <pd_targets>
{SETD7}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","SET domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Chromatin organization","Chromatin modifying enzymes","PKMTs methylate histone lysines"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"R)PFI2 HYDROCHLORID","PFI-2 hydrochloride","PFI2 hydrochloride","PFI-2 (hydrochloride)","PFI2 (hydrochloride)",1627607-87-7,1627607877,"PFI-2 HCl","PFI2 HCl","(R)-PFI 2 hydrochloride","(R)PFI 2 hydr
ochloride","1627607-87-7  (HCl)","1627607877  (HCl)","(R)PFI-2 HCl","(R)PFI2 HCl","(S)-PFI-2 HCl","(S)PFI2 HCl","PFI-2 HCl (R)","PFI2 HCl (R)",C23H25F4N3O3S.ClH,1627607-88-8,1627607888,EX-A1604,EXA160
4,2944AH,HY-18627A,HY18627A,AKOS02,T4583,"(R)-PFI-2 hydrochloride"}

> <pdid>
PD021559

> <targets>
{SETD7}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{78243738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 O   0  0
    5.1894    6.0109    0.0000 C   0  0  2  0  0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    6.4855    9.7649    0.0000 C   0  0
    7.7845   10.5149    0.0000 C   0  0
    9.0835    9.7650    0.0000 C   0  0
    9.0836    8.2650    0.0000 C   0  0
    7.7846    7.5149    0.0000 C   0  0
   10.3825   10.5150    0.0000 O   0  0
    7.7844   12.0149    0.0000 O   0  0
    6.4920    5.2655    0.0000 C   0  0
    7.7886    6.0196    0.0000 O   0  0
    6.4972    3.7655    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 O   0  0
    4.3452   -0.0183    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
    6.1904   -5.9992    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  3 29  1  6
 29 30  2  0
 29 31  1  0
  2 32  1  1
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35 38  1  0
 34 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19010

> <plate>
PLATE 008

> <well>
L14

> <supplier_cmpd_name>
lithospermic acid

> <ctcr_id>
12533

> <supplier_cmpd_id>
T3683

> <smiles>
O1[C@@H]([C@H](c2c(ccc(c12)O)/C=C/C(=O)O[C@H](Cc1cc(c(cc1)O)O)C(=O)O)C(=O)O)c1cc(c(cc1)O)O

> <pd_targets>
{CA4,CA12,MMP2,CA7}

> <pathway_gtopdb>
{Enzyme,Lyase,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Developmental Biology","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lithospermic acid",28831-65-4,28831654,UNII-100IP83JAC,UNII100IP83JAC,100IP83JAC,CHEMBL518243,Lithospermic-acid,Lithospermicacid,SCHEMBL13284084,HY-N0823,HYN0823,ZINC4097774,BDBM50250808,s9259,CCG-2
69949,CCG269949,AS-75291,AS75291,CS-0009855,CS0009855,T3683,"lithospermic acid"}

> <pdid>
PD065291

> <targets>
{HIV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{6441498}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 N   0  0
  -10.4045    5.9823    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    6.4892    5.2670    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 C   0  0
    2.5843    7.5034    0.0000 N   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2931    5.2490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
  9 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 31  1  0
 38 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19011

> <plate>
PLATE 008

> <well>
L15

> <supplier_cmpd_name>
GSK503

> <ctcr_id>
12534

> <supplier_cmpd_id>
T1775

> <smiles>
CC(C)n1cc(C)c2c(cc(cc12)c1cnc(cc1)N1CCN(C)CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O

> <pd_targets>
{EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{GSK503,1346572-63-1,1346572631,GSK-503,"GSK-503?EZH2 inhibitor","GSK503?EZH2 inhibitor",SCHEMBL2595868,CHEMBL3909511,EX-A613,EXA613,BCP15520,GSK2635503C,3708AH,MFCD28405142,s7804,ZINC72318149,AKOS026
750204,CCG-269894,CCG269894,SB19708,AC-30935,AC30935,AK242035,DA-45878,DA45878,HY-12856,HY12856,B5833,FT-0700173,FT0700173,J-690138,J690138,T1775}

> <pdid>
PD012804

> <targets>
{EZH2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{67469117}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 O   0  0
   -7.3243   -0.9298    0.0000 C   0  0
   -8.4618   -1.9049    0.0000 C   0  0
   -8.1867   -3.3795    0.0000 O   0  0
   -7.4417    0.5656    0.0000 C   0  0
   -8.7205    1.3496    0.0000 O   0  0
   -6.0557    1.1393    0.0000 C   0  0
   -5.6962    2.5956    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -2.8161   -2.7592    0.0000 N   0  0
   -1.6025   -3.6408    0.0000 C   0  0
   -0.2322   -3.0307    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16  9  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
 23  6  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19012

> <plate>
PLATE 008

> <well>
L16

> <supplier_cmpd_name>
Triciribine

> <ctcr_id>
1508

> <supplier_cmpd_id>
T6065

> <smiles>
CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c4ncnc1c24

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{NSC154020,MLS002702033,"API-2;NSC 154020;TCN","API2;NSC 154020;TCN","Akt/PKB Signaling Inhibitor-2","Akt/PKB Signaling Inhibitor2",NSC-154020,TCN,"Akt Inhibitor V, Triciribine","Akt inhibitor V","tri
cyclic nucleoside (TCN)",SCHEMBL61269,GTPL5920,CHEMBL1892348,CHEBI:91697,HMS3229A09,HMS3268N05,HMS3,T6065,"EMD 124012",EI-332,2151,"NSC 154020",Triciribine,124012,API-2}

> <pdid>
PD011889

> <targets>
{PKB,"Akt signaling pathway",Akt,"DNA/RNA Synthesis",HIV}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{290486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0  2  0  0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 N   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 N   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2931    5.2490    0.0000 O   0  0
    3.8755    9.7579    0.0000 C   0  0
    6.4892    5.2670    0.0000 C   0  0
    3.8805   -1.4410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 33 37  1  0
 31 38  1  0
  7 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19013

> <plate>
PLATE 008

> <well>
L17

> <supplier_cmpd_name>
GSK126

> <ctcr_id>
12535

> <supplier_cmpd_id>
T2079

> <smiles>
CC[C@H](C)n1cc(c2c(cc(cc12)c1cnc(cc1)N1CCNCC1)C(=O)NCc1c(cc([nH]c1=O)C)C)C

> <pd_targets>
{EED,EZH2,SUZ12}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{GSK126,1346574-57-9,1346574579,GSK-126,"EZH2 inhibitor","GSK 126",GSK-2816126,GSK2816126,UNII-W4OGW9QZ97,UNIIW4OGW9QZ97,W4OGW9QZ97,CHEMBL3287735,A9G,"GSK126 HCl","GSK-126 HCl",MLS006010251,GTPL7012,S
CHEMBL12180401,AOB1764,EX-A499,EXA499,SYN5012,CHEBI:124921,BCP06129,BDBM50017293,G,T2079}

> <pdid>
PD012861

> <targets>
{EZH2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{68210102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.1756   -5.5034    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -2.1277   -3.7893    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
   -0.8484   -0.3641    0.0000 O   0  0
    0.1118    1.0772    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 15  1  0
 28 29  1  6
 12 30  1  0
 30  4  1  0
 30  7  1  0
  7 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19014

> <plate>
PLATE 008

> <well>
L18

> <supplier_cmpd_name>
Betulinic acid

> <ctcr_id>
8358

> <supplier_cmpd_id>
T2830

> <smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(=O)O

> <pd_targets>
{RORC,SAE1,UBA2,POLB,PYGM,ALB,AKR1B1,BOTA,GLI1,DPP4,GPBAR1,AKR1B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Unclassified protein","Membrane receptor","Nuclear receptor",Aminoacyltransferase,Transferase,Oxidoreductase,Protease,"Family A G protein-coupled rec
eptor","Nuclear hormone receptor subfamily 1","Metallo protease","Serine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan",
"Serine protease SC clan","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M27 family","Serine protease S9B subfamily","Steroid-li
ke ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","G protein-coupled receptors","1F. Retinoic acid-related orphans","SC: Serine (S) Peptidases","Bil
e acid receptor","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of carbohydrates"
,"Metabolism of lipids","Infectious disease","Signaling by Hedgehog","Post-translational protein modification","Peptide hormone metabolism","Metabolism of vitamins and cofactors","Generic Transcriptio
n Pathway","Resolution of Abasic Sites (AP sites)","Glycogen metabolism","Metabolism of steroids","Uptake and actions of bacterial toxins","Hedgehog 'off' state",SUMOylation,"Incretin synthesis",secre
tion,"and inactivation","Leishmania infection","Metabolism of fat-soluble vitamins","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Glycogen breakdown (glycogenolysis)","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Neurotoxicity of clostridium toxins","Degradation of GLI1 by the proteasome","Processing a
nd activation of SUMO",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Leishmania parasite growth and survival","Retinoid metabolism and transport","RUNX3 Regulates Immune Response an
d Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","Pregnenolone biosynthesis","Toxicity of botulinum toxin type A (botA)","SUMO is conjugated to E1
 (UBA2:SAE1)","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"apoptosis stimulant","NFkB pathway inhibitor"}

> <synonyms>
{MLS001097660,SCHEMBL4441993,"med.21724, Compound 143",BDBM429471,HMS2269L11,SMR000578092,B2836,"Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3b,5x,9x,13x,18x)-","Lup20(29)en28oic acid, 3hydroxy, (3b,5x,9x
,13x,18x)",3906,"Betulinic acid"}

> <pdid>
PD000747

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3010927}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    9.0907   -5.2832    0.0000 C   0  0
    7.7876   -6.0260    0.0000 C   0  0
    6.4915   -5.2692    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2931   -5.2490    0.0000 O   0  0
    2.5844   -7.5034    0.0000 N   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4978   -0.7563    0.0000 N   0  0
   -6.5026    0.7438    0.0000 C   0  0
   -7.8041    1.4897    0.0000 C   0  0
   -9.1007    0.7355    0.0000 N   0  0
   -9.0959   -0.7645    0.0000 C   0  0
   -7.7945   -1.5103    0.0000 C   0  0
  -10.4021    1.4814    0.0000 C   0  0
   -0.6890    4.0818    0.0000 C   0  0
   -0.2237    5.5078    0.0000 C   0  0
   -2.1567    3.7722    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
 20 38  1  0
 38 39  1  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19015

> <plate>
PLATE 008

> <well>
L19

> <supplier_cmpd_name>
GSK343

> <ctcr_id>
11467

> <supplier_cmpd_id>
T6059

> <smiles>
CCCc1c(c(=O)[nH]c(c1)C)CNC(=O)c1c2cnn(c2cc(c1)c1cc(ncc1)N1CCN(CC1)C)C(C)C

> <pd_targets>
{EED,EZH2,RBBP4,RBBP7,SUZ12,SETD7,EZH1,AEBP2,PRMT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","SET domain","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","L-Arginine turnover","2.1.1.43 Histone methyltransferases (HMTs)","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Signal Transduction","Chromatin organization","Intracellular signaling by second messengers","Chromatin modifying enzymes","PIP3 activates AKT signaling","PKMTs methylate histone lysines","RMTs meth
ylate histone arginines","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1346704-33-3,1346704333,GSK-343,"GSK 343",CHEMBL2204995,C31H39N7O2,"compound 6 (PMID 24900432)",GTPL8240,SCHEMBL14716863,AOB3680,EX-A244,EXA244,SYN5151,CHEBI:167693,HMS3740C09,BCP07777,2449AH,BDBM504
00778,MFCD25563250,ZINC95564006,AKOS025405231,CS-1626,CS1626,NCGC00,T6059,GSK343}

> <pdid>
PD000032

> <targets>
{EZH1,EZH2,Autophagy,Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Autophagy,Epigenetics}

> <pubchem_cids>
{71268957}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
 13 26  1  0
  9 27  1  0
 27  5  1  0
 27 28  1  0
 28  2  1  0
 28 29  1  0
  8 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19016

> <plate>
PLATE 008

> <well>
L20

> <supplier_cmpd_name>
MRE-269

> <ctcr_id>
12536

> <supplier_cmpd_id>
T3S2007

> <smiles>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O

> <pd_targets>
{PYGM,PROTEASE}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glycogen metabolism","Glycogen breakdown (glycogenolysis)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RE26,"Ursonic acid",6246-46-4,6246464,"3-Oxo-12-ursen-28-oic acid","3Oxo12ursen28oic acid","3-Oxours-12-en-28-oic acid","3Oxours12en28oic acid",SCHEMBL16175248,BCP15430,FT-0775765,FT0775765,"3-Oxours
-12-en-28-oic acid;3-Ketoursolic acid","3Oxours12en28oic acid;3Ketoursolic acid",T3323,T3S2007,"Ursonic Acid",MRE-269}

> <pdid>
PD056535

> <targets>
{"prostaglandin I2 receptor"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{13893949}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1041   -2.6061    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
   -9.6042   -0.0081    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5937    4.6845    0.0000 C   0  0
   -7.0620    6.1095    0.0000 C   0  0
   -8.5303    6.4166    0.0000 C   0  0
   -9.5303    5.2986    0.0000 C   0  0
   -9.0621    3.8735    0.0000 C   0  0
   -7.5939    3.5665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19017

> <plate>
PLATE 008

> <well>
L21

> <supplier_cmpd_name>
BRD4770

> <ctcr_id>
8287

> <supplier_cmpd_id>
T1923

> <smiles>
COC(=O)c1ccc2c(c1)nc(NC(=O)c3ccccc3)n2CCCc4ccccc4

> <pd_targets>
{EHMT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{BRD4770,1374601-40-7,1374601407,"Methyl 2-benzamido-1-(3-phenylpropyl)-1H-benzo(d)imidazole-5-carboxylate","Methyl 2benzamido1(3phenylpropyl)1Hbenzo(d)imidazole5carboxylate","BRD 4770",BRD-4770,"meth
yl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate","methyl 2benzamido1(3phenylpropyl)benzimidazole5carboxylate",C25H23N3O3,GTPL7016,AOB3886,CHEMBL3970748,SCHEMBL16569005,EX-A69,EXA69,T1923,
S7591,BRD4770}

> <pdid>
PD003347

> <targets>
{Histone Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{72193870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5824   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 12 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19018

> <plate>
PLATE 008

> <well>
L22

> <supplier_cmpd_name>
Cosmosiin

> <ctcr_id>
12537

> <supplier_cmpd_id>
T4S0295

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{NA,TNF,NANH,DHODH}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC407303,"Apigenin 7-beta-D-glucoside","Apigenin 7betaDglucoside","Apigenin 7-O-glucoside","Apigenin 7Oglucoside",Apigenin-7-O-glucoside,Apigenin7Oglucoside,Oprea1_225308,Oprea1225308,Oprea1-225308,
"Oprea1 225308","Flavone base + 3O, O-Hex","Flavone base + 3O, OHex",SCHEMBL12014216,"Apigenin 7-O-.beta.-D-glucoside","Apigenin 7O.beta.Dglucoside",7-O-(.beta.-D-Glucosyl)apigenin,7O(.beta.DGlucosyl)
apigenin,STL451018,Apigenin,7-.beta.-D-gl,7.beta.Dgl,T4S0295,Cosmosiin}

> <pdid>
PD002119

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5385553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.5135    3.7416    0.0000 C   0  0
    5.2121    2.9956    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19019

> <plate>
PLATE 008

> <well>
M3

> <supplier_cmpd_name>
Zaprinast

> <ctcr_id>
4672

> <supplier_cmpd_id>
T2129

> <smiles>
CCCOc1ccccc1C2=Nc3[nH]nnc3C(=O)N2

> <pd_targets>
{GPR35,PDE5A,PDE2A,PDE1A,PDE1B,PDE1C,PDE11A,HIF1A,PDE9A,HPGD,PDE4A,PDE4B,PDE4C,PDE4D,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,NFO,PMP22,LMNA,MAPT,USP2,PDE10A,ALDH1A1,CYP1A2,KDM4E,ALOX15}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Family A G protein-coupled receptor",Phosphodiestera
se,Hydrolase,Protease,Oxidoreductase,"Cytochrome P450",Eraser,"Small molecule receptor (family A GPCR)","Phosphodiesterase 5","Phosphodiesterase 2","Phosphodiesterase 1","Phosphodiesterase 11","Phosph
odiesterase 9","Phosphodiesterase 4","Phosphodiesterase 6","Cysteine protease","Phosphodiesterase 10","Cytochrome P450 family 1","Lysine demethylase","Carboxylic acid receptor","Phosphodiesterase 5A",
"Phosphodiesterase 2A","Phosphodiesterase 1A","Phosphodiesterase 11A","Phosphodiesterase 9A","Phosphodiesterase 1C","Phosphodiesterase 4A","Phosphodiesterase 6A","Cysteine protease CA clan","Phosphodi
esterase 10A","Phosphodiesterase 4D","Cytochrome P450 family 1A","Phosphodiesterase 4B","Jumonji domain-containing","Kynurenic acid receptor","Cysteine protease C19 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Eicosanoid turnover","Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","Orphan and 
other 7TM receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Prostaglandin synthases","CA: Cysteine (C) Peptidases","CYP1 family","1.14.11.- Histone demethylases",Lipoxygenases,"Class A O
rphans","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Cellular responses to external stimuli",Metabolism,"Developmental Biology","Cell Cycle","Neuronal System","Gene expression (Transcription)","Signaling by GPCR","Plat
elet homeostasis","Cellular responses to stress","Metabolism of lipids","Intracellular signaling by second messengers","Nervous system development",Mitotic,"Transmission across Chemical Synapses","RNA
 Polymerase II Transcription","Biological oxidations","GPCR ligand binding","Nitric oxide stimulates guanylate cyclase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediato
rs (SPMs)","DAG and IP3 signaling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription P
athway","GPCR downstream signalling","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","cGMP effects","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Facto
r Alpha","Biosynthesis of DHA-derived SPMs","CaM pathway","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","G alpha (i) sign
alling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Biosynthesis of D-series resolvins","Calmodulin induced events","Mitotic Anaphase"
,"Post NMDA receptor activation events","Regulation of TP53 Activity","Opioid Signalling",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Cam-PDE 1 activation","Nuclear Envelope (NE) Reassembly","Activatio
n of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","DARPP-32 events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived pro
tectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Zaprinast,Prestw-335,Prestw335,1501199,ZAPRINAST}

> <pdid>
PD002637

> <targets>
{}

> <classes>
{"cGMP phosphodiesterase inhibitor"}

> <pubchem_cids>
{5722}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 N   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.5504   -6.8170    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 19  1  0
 25 26  1  6
 27 25  1  6
 27 16  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 15  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19020

> <plate>
PLATE 008

> <well>
M4

> <supplier_cmpd_name>
Deflazacort

> <ctcr_id>
2507

> <supplier_cmpd_id>
T0485

> <smiles>
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{DEFLAZACORT,14484-47-0,14484470,Azacort,Calcort,Oxazacort,Flantadin,Emflaza,Cortax,Deflan,"MDL 458",UNII-KR5YZ6AE4B,UNIIKR5YZ6AE4B,C25H31NO6,DL-458-IT,DL458IT,L-5458,L5458,KR5YZ6AE4B,MDL-458,MDL458,M
FCD00866106,Dezacor,Lantadin,DSSTox_CID_378,DSSToxCID378,DSSTox-CID-378,"DSSTox CID 378",DSSTox_RID_75552,DSSToxRID75552,DSSTox-RID-75552,"DSSTox RID 75552",DSSTox_GSID_20378,DSSToxGSID20378,DSSTox-GS
ID-20378,"DSSTox GSID 20378",Deflazacor,T0485,Prestw-1509,Deflazacort}

> <pdid>
PD001295

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{189821}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   15.1253    0.0032    0.0000 O   0  0
   12.6253    0.0032    0.0000 O   0  0
   10.1253    0.0032    0.0000 O   0  0
    7.6253    0.0032    0.0000 Cl  0  0
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4867   -5.2578    0.0000 C   0  0
   -5.1858   -6.0047    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19021

> <plate>
PLATE 008

> <well>
M5

> <supplier_cmpd_name>
Vardenafil dihydrochloride

> <ctcr_id>
6408

> <supplier_cmpd_id>
T4480

> <smiles>
O.O.O.Cl.CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4

> <pd_targets>
{PDE1A,PDE1B,PDE5A,GPCPD1,PLIN1,PDE11A,CFTR,PDE7A,PDE7B,HNF4A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE3A,PDE3B,PDE9A,KCNH2,PDE2A,PDE10A,PDE8A,PLIN5,PDE4A,PDE4B,PDE4C,PDE4D,PDE1C,KCND3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphodiesterase,"Other ion channel","Voltage-gated ion channel","Phosphodiesterase 1","Phosphodiesterase 5","Phosphodiesterase 11","Chloride channel","Ph
osphodiesterase 7","Phosphodiesterase 6","Phosphodiesterase 3","Phosphodiesterase 9","Potassium channels","Phosphodiesterase 2","Phosphodiesterase 10","Phosphodiesterase 8","Phosphodiesterase 4","Volt
age-gated calcium channel","Phosphodiesterase 1A","Phosphodiesterase 5A","Phosphodiesterase 11A","Cystic fibrosis transmembrane conductance regulator","Phosphodiesterase 7A","Phosphodiesterase 1B","Ph
osphodiesterase 6A","Phosphodiesterase 3A","Phosphodiesterase 9A","Voltage-gated potassium channel","Phosphodiesterase 2A","Phosphodiesterase 10A","Phosphodiesterase 8A","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cyclic nucleotide turnover/signalling","Other ion channels","Nuclear hormone receptors","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDE
s)","Chloride channels","2A. Hepatocyte nuclear factor-4 receptors","Potassium channels","Voltage-gated calcium channels",CFTR,"Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,Metabolism,Autophagy,"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Developmental Biology","Platelet homeostasis","Metabolism of lipids",Macroautophagy,"Intr
acellular signaling by second messengers","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Nervous system development","Nitric oxide stimulates guanylate cyclase","Phospholi
pid metabolism","Triglyceride metabolism","Selective autophagy","DAG and IP3 signaling","Generic Transcription Pathway","Phase 3 - rapid repolarisation","GPCR downstream signalling","Phase 1 - inactiv
ation of fast Na+ channels","Axon guidance","cGMP effects","Glycerophospholipid biosynthesis","Triglyceride catabolism",Aggrephagy,"CaM pathway","Nuclear Receptor transcription pathway","G alpha (s) s
ignalling events","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Hydrolysis of LPC","Calmodulin induced events","NCAM1 interactions","Visual phototransduction","Cam-PDE 1 act
ivation","The phototransduction cascade","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Vardenafil HCl Trihydrate",T4097,T4480,S2515,"Vardenafil hydrochloride trihydrate","Vardenafil dihydrochloride"}

> <pdid>
PD009681

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -12.9875   -1.5302    0.0000 C   0  0
  -12.9802   -3.0311    0.0000 C   0  0  1  0  0  0
  -11.6781   -3.7774    0.0000 C   0  0
  -11.6724   -5.2774    0.0000 O   0  0
  -10.3816   -3.0229    0.0000 O   0  0
  -14.2758   -3.7886    0.0000 N   0  0
  -14.2684   -5.2894    0.0000 S   0  0
  -12.9655   -6.0327    0.0000 O   0  0
  -12.9732   -4.5329    0.0000 O   0  0
  -15.5640   -6.0470    0.0000 C   0  0
  -15.5567   -7.5478    0.0000 C   0  0
  -16.8523   -8.3054    0.0000 C   0  0
  -16.8449   -9.8054    0.0000 C   0  0
    6.2990   -4.1531    0.0000 Cl  0  0
    3.7990   -4.1531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19022

> <plate>
PLATE 008

> <well>
M6

> <supplier_cmpd_name>
Tirofiban hydrochloride monohydrate

> <ctcr_id>
11142

> <supplier_cmpd_id>
T2537

> <smiles>
N1CCC(CC1)CCCCOc1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)CCCC.Cl.O

> <pd_targets>
{ITGA2B,ITGB3,ITGAV}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Signal transduction by L1"}

> <broad_targets>
{ITGA2B,ITGB3}

> <broad_moa>
{"platelet aggregation inhibitor","structural glycoprotein antagonist"}

> <synonyms>
{373T602,Q-101314,Q101314,"Tirofiban hydrochloride monohydrate",150915-40-5,150915405,"TIROFIBAN HYDROCHLORIDE","Tirofiban hydrochloride hydrate","Tirofiban HCl","Tirofiban (hydrochloride monohydrate)
",Aggrastat,"Tirofiban HCl hydrate",UNII-6H925F8O5J,UNII6H925F8O5J,142373-60-2,142373602,T,T2537}

> <pdid>
PD009726

> <targets>
{GPIIb/IIIa,GPIIb/IIIa}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{60946}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -7.7919   -3.0132    0.0000 O   0  0
   -9.0994   -0.7676    0.0000 C   0  0
  -10.3973   -1.5196    0.0000 C   0  0
  -11.6975   -0.7717    0.0000 C   0  0
  -11.6999    0.7283    0.0000 C   0  0
  -10.4021    1.4804    0.0000 C   0  0
   -9.1018    0.7325    0.0000 C   0  0
  -12.9994    1.4793    0.0000 C   0  0
  -14.2985    0.7295    0.0000 O   0  0
  -12.9996    2.9801    0.0000 O   0  0
  -14.2983    3.7307    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19023

> <plate>
PLATE 008

> <well>
M7

> <supplier_cmpd_name>
Lotamilast

> <ctcr_id>
11834

> <supplier_cmpd_id>
T3987

> <smiles>
CNc1nc2cc(c(cc2c(n1)c1cc(ccc1)NC(=O)c1ccc(cc1)C(=O)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Lotamilast,947620-48-6,947620486,E-6005,E6005,RVT-501,RVT501,UNII-TO043KKB9C,UNIITO043KKB9C,TO043KKB9C,"Lotamilast (USAN)","Lotamilast (USAN/INN)",SCHEMBL369445,CHEMBL3989967,BCP25249,EX-A1382,EXA138
2,MFCD28502071,ZINC113676839,CS-7517,CS7517,DB12776,SB16962,AS-52366,AS52366,HY-12740,HY12740,D11305,Q272900,T3987}

> <pdid>
PD058770

> <targets>
{PDE4,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24864553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19024

> <plate>
PLATE 008

> <well>
M8

> <supplier_cmpd_name>
Cortodoxone

> <ctcr_id>
235

> <supplier_cmpd_id>
T2748

> <smiles>
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C(=O)CO

> <pd_targets>
{SERPINA6,SHBG,PMP22,FFP,CYP3A4,CHRM1,HSD17B10,BLM,LMNA}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein",Transferase,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450 family
 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","DNA Repair","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives",
"DNA Double-Strand Break Repair",Mitotic,"Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR lig
and binding","Branched-chain amino acid catabolism","Homology Directed Repair","M Phase","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glucocorticoid biosynthesis","Biosynthesis of maresins","Amine ligand-binding receptors","HD
R through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE
) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"Reichsteins Substance S","Substance S",SMR000466922,17.alpha.-Hydroxycortexone,17.alpha.Hydroxycortexone,"Cortisol, 11-dioxy-","Cortisol, 11dioxy","17,20-dione","17,20dione",Oprea1_732056,Oprea17320
56,Oprea1-732056,"Oprea1 732056",MLS001076465,MLS001240241,MLS001424203,CHEMBL1705958,SCHEMBL13352414,"17Alpha,21dihydroxy progesterone",CHEBI:12,T2748,SAM001246889,Cortodoxone,CPD000466922}

> <pdid>
PD000440

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{227112}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 N   0  0
  -10.3641   -6.0379    0.0000 C   0  0
  -10.3589   -7.5380    0.0000 C   0  0
  -11.6554   -8.2925    0.0000 C   0  0
  -12.9570   -7.5470    0.0000 C   0  0
  -12.9622   -6.0470    0.0000 C   0  0
  -11.6658   -5.2925    0.0000 C   0  0
  -11.6711   -3.7925    0.0000 C   0  0
  -14.2639   -5.3016    0.0000 C   0  0
  -14.2534   -8.3015    0.0000 N   0  0
  -11.6501   -9.7925    0.0000 C   0  0
   -9.0573   -8.2835    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 26 29  1  0
 25 30  1  0
 24 31  1  0
 23 32  1  0
  1 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19025

> <plate>
PLATE 008

> <well>
M9

> <supplier_cmpd_name>
SUN 11602

> <ctcr_id>
12539

> <supplier_cmpd_id>
T3714

> <smiles>
C(=O)(c1ccc(cc1)CN1CCC(CC1)N(C)C(=O)CNc1c(c(c(c(c1C)C)N)C)C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FGFR1}

> <broad_moa>
{"fibroblast growth factor mimetic"}

> <synonyms>
{SUN11602,704869-38-5,704869385,SUN-11602,"SUN 11602",SCHEMBL4201843,CHEMBL4303490,HMS3886P06,BCP19606,EX-A2563,EXA2563,s8192,ZINC98052693,AKOS024458366,CCG-269249,CCG269249,CS-6383,CS6383,NCGC0037920
9-01,NCGC0037920901,HY-101493,HY101493,T3714}

> <pdid>
PD038256

> <targets>
{ERK1,ERK2,FGFR}

> <classes>
{Angiogenesis,MAPK,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{22245705}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 50  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
    6.4008   -4.4897    0.0000 N   0  0
    7.9008   -4.4866    0.0000 C   0  0
    8.6493   -3.1858    0.0000 C   0  0
   10.1501   -3.1826    0.0000 C   0  0
   10.8987   -1.8818    0.0000 C   0  0
   12.3887   -1.8787    0.0000 C   0  0  2  0  0  0
   13.6887   -3.3787    0.0000 N   0  0
   14.9887   -2.6287    0.0000 C   0  0
   14.9887   -1.6287    0.0000 O   0  0
   16.2887   -3.3787    0.0000 C   0  0  1  0  0  0
   16.2856   -4.8795    0.0000 C   0  0
   14.9848   -5.6281    0.0000 C   0  0
   14.9795   -7.1281    0.0000 C   0  0
   13.6779   -7.8736    0.0000 C   0  0
   12.3815   -7.1191    0.0000 C   0  0
   12.3866   -5.6191    0.0000 C   0  0
   13.6883   -4.8736    0.0000 C   0  0
   17.5887   -2.6287    0.0000 N   0  0
   18.8887   -3.3787    0.0000 C   0  0
   18.8887   -4.8787    0.0000 O   0  0
   20.1887   -2.6287    0.0000 C   0  0  2  0  0  0
   21.4869   -3.3818    0.0000 C   0  0
   21.4848   -4.8826    0.0000 C   0  0
   22.7822   -5.6353    0.0000 O   0  0
   20.1844   -5.6303    0.0000 O   0  0
   20.1887   -1.1287    0.0000 N   0  0
   18.8887   -0.3787    0.0000 C   0  0
   17.5898   -1.1289    0.0000 O   0  0
   18.8887    1.1213    0.0000 C   0  0
   17.5887    1.8713    0.0000 N   0  0
   16.2887    1.1213    0.0000 C   0  0
   16.2887   -0.3787    0.0000 O   0  0
   14.9887    1.8713    0.0000 C   0  0  2  0  0  0
   14.9918    3.3722    0.0000 C   0  0
   16.2926    4.1207    0.0000 C   0  0
   16.2957    5.6216    0.0000 C   0  0
   17.5965    6.3701    0.0000 N   0  0
   17.5996    7.8709    0.0000 C   0  0
   18.8997    8.6191    0.0000 N   0  0
   16.3019    8.6232    0.0000 N   0  0
   13.6887    1.1213    0.0000 N   0  0
   13.6887   -0.3787    0.0000 C   0  0
   14.6256   -0.7282    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  0
 48 49  1  0
 49 13  1  0
 49 50  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19026

> <plate>
PLATE 008

> <well>
M10

> <supplier_cmpd_name>
Cyclo (-RGDfK)

> <ctcr_id>
12540

> <supplier_cmpd_id>
T6812

> <smiles>
OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

> <pd_targets>
{ITGAV,ITGB5,ITGB3,ITGA5,ITGB1,ITGB6}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YCLO (RGDFK","Cyclo(-RGDfK) Trifluoroacetate","Cyclo(RGDfK) Trifluoroacetate",500577-51-5,500577515,"Cyclo (-RGDfK)","Cyclo (RGDfK)","Cyclo (-RGDfK) 2,2,2-Trifluoroacetic acid","Cyclo (RGDfK) 2,2,2T
rifluoroacetic acid","Cyclo(-RGDfK) (TFA)","Cyclo(RGDfK) (TFA)",HY-P0023A,HYP0023A,MFCD20134103,s7834,CCG-270399,CCG270399,BS-17116,BS17116,CS-0102584,CS0102584,"Cyclo(-Arg-Gly-Asp-D-Phe-Lys) Trifluor
oacetate","Cyclo(ArgGlyAspDPheLys) Trifluoroacetate",T6812}

> <pdid>
PD043300

> <targets>
{"¦ÁV¦Â3 integrin"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{91759592}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19027

> <plate>
PLATE 008

> <well>
M11

> <supplier_cmpd_name>
Ferulic Acid

> <ctcr_id>
3339

> <supplier_cmpd_id>
T2215

> <smiles>
COc1cc(\C=C\C(O)=O)ccc1O

> <pd_targets>
{MTCA1,CA9,CA13,CA3,CA1,MTCA2,CA12,KDM4E,CA14,CA7,CA5B,CA4,CA2,CA6,ALOX15,XDH,CA5A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases",Lipoxygenases}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Transport of small molecules","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Metabolism of lipids","Metabolism of nucleotides","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and relea
se oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleobase catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthes
is of DPA-derived SPMs","Purine catabolism","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis 
of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9}

> <broad_moa>
{antioxidant}

> <synonyms>
{"trans-Ferulic Acid","transFerulic Acid",1135-24-6,1135246,"4-Hydroxy-3-methoxycinnamic acid","4Hydroxy3methoxycinnamic acid",537-98-4,537984,"trans-4-Hydroxy-3-methoxycinnamic acid","trans4Hydroxy3m
ethoxycinnamic acid","3-(4-Hydroxy-3-methoxyphenyl)acrylic acid","3(4Hydroxy3methoxyphenyl)acrylic acid",ferulate,"(E)-Ferulic acid","(E)Ferulic acid","Coniferic acid",3-(4-Hydroxy-3-meth,3(4Hydroxy3m
eth,T2215,1501017,"Ferulic Acid","FERULIC ACID"}

> <pdid>
PD001909

> <targets>
{Endogenous Metabolite,FGFR,Bcl-2 Family,Ferroptosis,²-catenin}

> <classes>
{antineoplastic,choleretic,food preservative,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{445858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.0070  -10.5146    0.0000 O   0  0
    1.3036   -9.7603    0.0000 C   0  0
    1.2981   -8.2595    0.0000 C   0  0
   -0.0021   -7.5116    0.0000 C   0  0
   -1.3000   -8.2636    0.0000 F   0  0
   -0.0045   -6.0116    0.0000 C   0  0
    1.2934   -5.2595    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    5.1925   -1.5070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    5.1924   -6.0070    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5960   -7.5075    0.0000 C   0  0
    2.6056  -10.5068    0.0000 N   0  0
    2.6110  -12.0077    0.0000 C   0  0
    3.9130  -12.7542    0.0000 C   0  0
    3.9207  -14.2542    0.0000 N   0  0
    5.2235  -14.9976    0.0000 C   0  0
    6.5187  -14.2411    0.0000 C   0  0
    6.5112  -12.7411    0.0000 C   0  0
    5.2084  -11.9977    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  9  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
  8 29  2  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19028

> <plate>
PLATE 008

> <well>
M12

> <supplier_cmpd_name>
CCG215022

> <ctcr_id>
12541

> <supplier_cmpd_id>
T3498

> <smiles>
O=C(c1c(F)ccc(C2C(=C(C)NC(=O)N2)C(=O)Nc2ccc3[nH]ncc3c2)c1)NCc1ncccc1

> <pd_targets>
{GRK5,ROCK1,GRK1,GRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase GRK family","AGC protein kinase DMPK family","AGC protein kinase GRK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase BARK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","G protein-coupled receptor kinases (GRKs)","DMPK family","GRK4 subfamily","Rho kinase","Opsin/rhodopsin kinases","Beta-adrener
gic receptor kinases (&beta;ARKs)"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by GPCR","Nervous system development","Intracellular signaling by second messengers","GPCR downstream signalling","Axon guidance","DAG and IP3
 signaling","G alpha (q) signalling events","Semaphorin interactions","G alpha (i) signalling events","CaM pathway","Sema4D in semaphorin signaling","Visual phototransduction","Calmodulin induced even
ts","Sema4D induced cell migration and growth-cone collapse","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCG215022,1813527-81-9,1813527819,CCG-215022,CHEMBL3808660,CCG215,SCHEMBL17525423,BCP18562,EX-A1071,EXA1071,BDBM50173310,MFCD30489722,s6621,AKOS032945120,CS-5870,CS5870,AK685751,BS-15646,BS15646,HY-1
8991,HY18991,FC1=C(C=C(C=C1)C1NC(NC(=C1C(=O)NC=1C=C2C=NNC2=CC=1)C)=O)C(NCC1=NC=CC=C1)=O,T3498}

> <pdid>
PD065297

> <targets>
{GRK1,GRK2,GRK5,PKA}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{118888941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9435    5.8735    0.0000 O   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -7.0490    6.1024    0.0000 C   0  0
   -8.5138    5.7830    0.0000 C   0  0
   -9.7318    6.6585    0.0000 C   0  0
  -11.0990    6.0414    0.0000 C   0  0
  -11.2482    4.5488    0.0000 C   0  0
  -10.0302    3.6733    0.0000 C   0  0
   -8.6630    4.2904    0.0000 C   0  0
   -7.2904    3.6874    0.0000 N   0  0
   -1.6199    3.9799    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 18  1  0
 12 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19029

> <plate>
PLATE 008

> <well>
M13

> <supplier_cmpd_name>
CH5183284

> <ctcr_id>
12542

> <supplier_cmpd_id>
T6024

> <smiles>
Cc1nc2c([nH]1)cc(cc2)n1c(c(cn1)C(=O)c1cc2ccccc2[nH]1)N

> <pd_targets>
{FGFR3,FGFR4,FGFR1,KDR,FGFR2,SRC,GSC2,PDGFRB,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Voltage-gated potassium channel","Tyrosine protein kinase FGFR fam
ily","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-gated potassium channels","Receptor tyrosine kinases
 (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","T
ype III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Muscle contraction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Intracellular signaling
 by second messengers","Cardiac conduction","Signaling by FGFR in disease","Signaling by FGFR","Signaling by VEGF","Signaling by NTRKs","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation",
"Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K
/AKT network","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","FGFR2 mutant receptor acti
vation","Signalling to ERKs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","Activat
ed point mutants of FGFR2","Signalling to RAS","Signaling by activated point mutants of FGFR3","p38MAPK events"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3}

> <broad_moa>
{"fibroblast growth factor inhibitor"}

> <synonyms>
{1265229-25-1,1265229251,Debio-1347,Debio1347,CH5183284,"CH5183284 (Debio-1347)","CH5183284 (Debio1347)",CH-5183284,"Debio 1347",UNII-NR9ZYH80Z8,UNIINR9ZYH80Z8,NR9ZYH80Z8,CHEMBL3907479,FF284,zoligrati
nib,DEBIO1347,GTPL9787,SCHEMBL10002991,HMS3674G21,HMS3748K13,BCP14354,EX-A1122,EXA1122,BDBM50197683,MFCD28502053,N,T6024}

> <pdid>
PD018312

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{66555680}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
   -0.6870   -2.7320    0.0000 O   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.8660    2.0000    0.0000 F   0  0
    0.8660    2.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 15 27  1  0
 14 28  1  0
  7 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19030

> <plate>
PLATE 008

> <well>
M14

> <supplier_cmpd_name>
Flumethasone

> <ctcr_id>
7880

> <supplier_cmpd_id>
T1124

> <smiles>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{W219966,SW219966-1,SW2199661,BRD-K09237689-001-01-0,BRDK09237689001010,S4088,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009967}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.1079    6.7043    0.0000 C   0  0
    0.2222    7.9149    0.0000 C   0  0
    0.6775    9.3423    0.0000 C   0  0
   -0.3320   10.4528    0.0000 N   0  0
    0.1218   11.8826    0.0000 C   0  0
   -0.8895   12.9904    0.0000 C   0  0
   -2.3546   12.6686    0.0000 O   0  0
   -2.8084   11.2389    0.0000 C   0  0
   -1.7972   10.1311    0.0000 C   0  0
   -1.2028    7.4466    0.0000 C   0  0
   -1.1979    5.9466    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
   -0.0436   -3.3826    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 16 24  2  0
 24 25  1  0
 25 14  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
  3 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19031

> <plate>
PLATE 008

> <well>
M15

> <supplier_cmpd_name>
S49076

> <ctcr_id>
12543

> <supplier_cmpd_id>
T3274

> <smiles>
O=C1N(Cc2cc3c(NC(=O)/C/3=C\c3cc(CN4CCOCC4)c[nH]3)cc2)C(=O)CS1

> <pd_targets>
{AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
{}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{s49076,1265965-22-7,1265965227,S-49076,S49076,UNII-65ZUU7MATU,UNII65ZUU7MATU,65ZUU7MATU,CHEMBL3808948,"S-49076(Free base)","S49076(Free base)",SCHEMBL259822,EX-A1858,EXA1858,BDBM50172080,s8404,ZINC11
3422876,CCG-269111,CCG269111,CS-6191,CS6191,AC-33035,AC33035,BS-14862,BS14862,HY-12965,HY12965,"S 49076",T3274}

> <pdid>
PD056773

> <targets>
{c-Met,FGFR,"TAM Receptor",Met,FGFR2,FGFR3,AXL,Mer,c-Met/HGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{49870909}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.9880    2.5249    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    7.7191    4.4639    0.0000 N   0  0
    5.6819    1.0557    0.0000 N   0  0
    6.8010    0.0568    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19095

> <plate>
PLATE 008

> <well>
P19

> <supplier_cmpd_name>
MS023

> <ctcr_id>
12578

> <supplier_cmpd_id>
T6900

> <smiles>
C(CN)N(C)Cc1c[nH]cc1c1ccc(cc1)OC(C)C

> <pd_targets>
{PRMT6,CARM1,PRMT8,PRMT1,PRMT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Chromatin organization","RNA Polymerase II Transcription","Chromatin modifying enzymes","Generic Transcription Pathway","RMTs methylate histone arginines","Transcri
ptional regulation by RUNX1","Transcriptional Regulation by TP53","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Cell Cycle Ge
nes","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1831110-54-3,1831110543,"MS023 free base","1831110-54-3 (free base)","1831110543 (free base)","MS023 (Compound 3)",GTPL8955,CHEMBL3901808,SCHEMBL22854461,BDBM178103,BCP17093,EX-A1023,EXA1023,MFCD2992
4734,MS-023,s8112,AKOS030526675,ZINC263620427,CCG-267354,CCG267354,CS-5481,CS5481,AC-33106,AC33106,AK547578,BS-15,BS15,T6900,MS023}

> <pdid>
PD000026

> <targets>
{PRMT1,PRMT3,PRMT4,PRMT6,PRMT8}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{92136227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19032

> <plate>
PLATE 008

> <well>
M16

> <supplier_cmpd_name>
Betamethasone 17-valerate

> <ctcr_id>
2755

> <supplier_cmpd_id>
T1163

> <smiles>
CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO

> <pd_targets>
{NR3C1,RORC,FTL}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Unclassified p
rotein",Enzyme,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immun
e Response and Cell Migration"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Betamethasone 17-valerate","Betamethasone 17valerate",2152-44-5,2152445,Betamethasone-17-valerate,Betamethasone17valerate,SCHEMBL221479,".beta.-Methasone 17-valerate",".beta.Methasone 17valerate","B
etamethasone Valerate Impurity C",STL451052,AKOS037482517,MCULE-1450194230,MCULE1450194230,LS-15203,LS15203,FT-0603592,FT0603592,T1163,S1690,"Betamethasone Valerate"}

> <pdid>
PD002454

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{578771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0869    6.1125    0.0000 C   0  0
   -0.5527    7.5384    0.0000 N   0  0
   -2.0527    7.5360    0.0000 N   0  0
   -2.5140    6.1087    0.0000 C   0  0
    0.3270    8.7533    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    7.7929   -1.5244    0.0000 O   0  0
    7.7856   -3.0244    0.0000 C   0  0
    5.2140    2.9883    0.0000 O   0  0
    6.5167    3.7321    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19033

> <plate>
PLATE 008

> <well>
M17

> <supplier_cmpd_name>
Erdafitinib

> <ctcr_id>
12544

> <supplier_cmpd_id>
T3726

> <smiles>
CC(C)NCCN(c1cc2nc(cnc2cc1)c1cn(nc1)C)c1cc(cc(c1)OC)OC

> <pd_targets>
{FGFR3,FGFR1,KDR,FGFR4,FGFR2,RET,CSF1R,PDGFRA,PDGFRB,KIT}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular
 endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polyme
rase II Transcription","Intracellular signaling by second messengers","Signaling by FGFR in disease","Signaling by VEGF","Signaling by FGFR","Generic Transcription Pathway","Signaling by PDGFR in dise
ase","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by FGFR3 in disease","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","Signaling by FGFR4","Signaling by FGFR2 in dis
ease","Transcriptional Regulation by VENTX","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","Signaling by FGFR3 point mutants in cance
r","FGFR1 mutant receptor activation","VEGFR2 mediated cell proliferation","Downstream signaling of activated FGFR4","FGFR2 mutant receptor activation","Imatinib-resistant PDGFR mutants",PI5P,"PP2A an
d IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","Activated point
 mutants of FGFR2","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{Erdafitinib,1346242-81-6,1346242816,JNJ-42756493,JNJ42756493,Balversa,UNII-890E37NHMV,UNII890E37NHMV,890E37NHMV,"Erdafitinib (USAN:INN)","Balversa (TN)","Erdafitinib (USAN/INN)",GTPL9039,SCHEMBL25837
60,CHEMBL3545376,"Erdafitinib; JNJ-42756493","Erdafitinib; JNJ42756493","JNJ-42756493 (Erdafitini","JNJ42756493 (Erdafitini",T3726}

> <pdid>
PD049144

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4,Apoptosis}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67462786}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  6  1  0
 27 10  1  0
 27 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19034

> <plate>
PLATE 008

> <well>
M18

> <supplier_cmpd_name>
Clobetasol propionate

> <ctcr_id>
6451

> <supplier_cmpd_id>
T1561

> <smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <pd_targets>
{MAPT,NPSR1,RORC,CYP3A5,AMPC,AR,NR3C1,PGR,ABCB11,LMNA,CYP3A4,ANXA1,NR3C2}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,Transporter,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
",Hydrolase,"Primary active transporter",Protease,"Other ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor sub
family 3","ATP-binding cassette","Cysteine protease",Annexin,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone recept
or subfamily 3 group C","ABCB subfamily","Cysteine protease CA clan","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A5","Nuclear hormone receptor sub
family 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear
 hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Neuropeptide S receptor","1F. Retinoic acid-relat
ed orphans","CYP3 family","Steroid hormone receptors","ABCB subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of proteins","Transmission across Chemical Synapses","Infectious disease","RNA Po
lymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal tran
smission","Leishmania infection","Generic Transcription Pathway","Phase I - Functionalization of compounds","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR ligand binding",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged 
by substrate type","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A
/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates 
Immune Response and Cell Migration",Xenobiotics,"RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bile acids and bile sa
lts","Mitotic Anaphase","Biosynthesis of maresins","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","Formyl peptide receptors bind formyl peptides and many other ligands","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW78,"CLOBETASOL PROPIONATE",25122-46-7,25122467,"Clobetasol 17-propionate","Clobetasol 17propionate",Clobex,Dermovate,Temovate,"Clobestasol propionate","clobetasol 17-propanoate","clobetasol 17pr
opanoate","GR 2/925","CCI 4725",MLS000028708,Embeline,UNII-779619577M,UNII779619577M,"Embeline E",SMR000058745,Clobesol,CHEBI:314,SAM002564250,Prestw-781,CPD000058745,"Clobetasol propionate"}

> <pdid>
PD000810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{32798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -7.0998   -5.3696    0.0000 C   0  0
   -6.6386   -6.7970    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.7745  -10.2777    0.0000 O   0  0
   -1.3069  -10.5877    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    6.7662    1.1203    0.0000 C   0  0
    8.2537    0.9269    0.0000 O   0  0
    6.1901    2.5061    0.0000 C   0  0
    7.1009    3.6979    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 13  1  0
 31 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19035

> <plate>
PLATE 008

> <well>
M19

> <supplier_cmpd_name>
TAS120

> <ctcr_id>
12545

> <supplier_cmpd_id>
T5044

> <smiles>
COc1cc(OC)cc(c1)C#Cc1nn([C@H]2CCN(C2)C(=O)C=C)c2ncnc(N)c12

> <pd_targets>
{FGFR3,FGFR1,FGFR2,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by 
FGFR","Signaling by FGFR3 in disease","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR4","Signaling by FGFR3 point mutants in cancer","FGFR1 mutant receptor activatio
n","FGFR2 mutant receptor activation","Downstream signaling of activated FGFR4","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","F
RS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{Futibatinib,TAS-120,TAS120,1448169-71-8,1448169718,FGFR-IN-1,FGFRIN1,UNII-4B93MGE4AL,UNII4B93MGE4AL,4B93MGE4AL,"TAS 120",TZ0,"Futibatinib (USAN)","Futibatinib (JAN/USAN/INN)",GTPL9786,CHEMBL3701238,S
CHEMBL15345470,"TAS 120 (WHO-DD)","TAS 120 (WHODD)",BDBM161389,AMY16930,BCP17213,EX-A1862,EXA1862,NSC813488,T5044}

> <pdid>
PD053721

> <targets>
{FGFR}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71621331}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -1.7813   -1.3990    0.0000 O   0  0
   -2.1056   -3.9772    0.0000 C   0  0
   -3.5939   -3.7910    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19036

> <plate>
PLATE 008

> <well>
M20

> <supplier_cmpd_name>
Halcinonide

> <ctcr_id>
1152

> <supplier_cmpd_id>
T0107

> <smiles>
CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl

> <pd_targets>
{AR,PGR,AMPC,NR3C1,SMO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Nuclear receptor",Hydrolase,"Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled famil
y GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Organelle biogenesis and maintenance","RNA Polymerase II Transcription","Cilium Assembly","Generic Transcription Pathway","Cargo trafficking to the periciliary memb
rane","Transcriptional regulation by RUNX2","FOXO-mediated transcription","BBSome-mediated cargo-targeting to cilium","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stres
s","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001841,SR05000001841,Spectrum_001579,Spectrum001579,Spectrum-001579,"Spectrum 001579",Spectrum2_001540,Spectrum2001540,Spectrum2-001540,"Spectrum2 001540",Spectrum3_001577,Spectrum3001577,Spe
ctrum3-001577,"Spectrum3 001577",Spectrum4_000180,Spectrum4000180,Spectrum4-000180,"Spectrum4 000180",Spectrum5_001257,Spectrum5001257,Spectrum5-001257,"Spectrum5 001257",BSPBio_003114,BSPBio003114,BS
PBio-003114,"BSPBio 003114",KBioGR_000699,KBioGR000699,KBioGR-000699,"KBioGR 000699",KBioSS_002059,KBioSS002059,KBioSS-002059,"KBioSS 002059",DivK1c_000637,DivK1c000637,DivK1c-000637,"DivK1c 000637",S
PECTRUM1503237,SPBio_001360,SPBio001360,SPBio-001360,"SPBio 001360",CHEMBL3039407,SCHEMBL10019829,HMS501P19,KBio1_000637,KBio1000637,KBio1-000637,"KBio1 000637",KBio2_,KBio2,KBio2-,T0107,1503237,Halci
nonide,HALCINONIDE}

> <pdid>
PD001032

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702233}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 N   0  0
   -1.3065   -3.7451    0.0000 C   0  0
   -1.3090   -5.2451    0.0000 O   0  0
   -2.6052   -2.9930    0.0000 C   0  0
   -3.9058   -3.7404    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 Cl  0  0
   -9.0951    0.7464    0.0000 O   0  0
  -10.3943    1.4962    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
   -3.9015    3.7525    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 26 33  1  0
 33 34  1  0
 25 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19037

> <plate>
PLATE 008

> <well>
M21

> <supplier_cmpd_name>
BLU9931

> <ctcr_id>
12546

> <supplier_cmpd_id>
T2347

> <smiles>
Cc1c(c(ccc1)NC(=O)C=C)Nc1ncc2cc(ccc2n1)c1c(c(cc(c1Cl)OC)OC)Cl

> <pd_targets>
{FGFR4,FGFR1,CYP2D6,FGFR3,CYP2C19,CYP2C9,FGFR2,CYP1A2,CSF1R,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 2D","Cytochrome P45
0 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Tyrosine protein kinase FGFR family","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 1A1","Tyr
osine protein kinase PDGFR family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs
)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",
"Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Signaling by FGFR","Signaling by FGFR in disease","Phase I - Functionalization of compounds","Generic Transcription Pa
thway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR4","Signaling by FGFR1 in disease","Cytochrome P450 - arranged by substrate type","Signaling by FGFR3 in disease","
Signaling by FGFR2 in disease","Transcriptional Regulation by VENTX","Biosynthesis of DHA-derived SPMs","Downstream signaling of activated FGFR4","FGFR1 mutant receptor activation",Xenobiotics,"Signal
ing by FGFR3 point mutants in cancer","FGFR2 mutant receptor activation","Biosynthesis of maresins","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","CYP2E1 reactions","F
GFR3 mutant receptor activation","Activated point mutants of FGFR2","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by activated point
 mutants of FGFR3"}

> <broad_targets>
{FGFR4}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{BLU9931,1538604-68-0,1538604680,BLU-9931,"BLU 9931",UNII-FQK825B5DX,UNIIFQK825B5DX,FQK825B5DX,CHEMBL4068896,GTPL8862,SCHEMBL15412407,EX-A608,EXA608,AMY16700,BCP15296,BDBM50233461,MFCD28900729,NSC7853
00,s7819,AKOS026750440,ZINC210903069,CCG-269771,CCG269771,CS-4139,CS4139,NSC-785300,SB19004,NCGC00,T2347}

> <pdid>
PD012806

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72710839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5496   -4.4224    0.0000 C   0  0
   -4.0496   -4.4250    0.0000 N   0  0
   -1.7978   -5.7203    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
 15 11  2  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19038

> <plate>
PLATE 008

> <well>
M22

> <supplier_cmpd_name>
A-205804

> <ctcr_id>
4776

> <supplier_cmpd_id>
T2254

> <smiles>
Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1

> <pd_targets>
{KMT2A,MEN1,RORC,SELE,VCAM1,ICAM1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Adhesion,Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone rec
eptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)",Hemostasis,"Immune System","RNA Polymerase II Transcription","Cell surface interactions at the vascular wall","Cytokine Signaling in Immune system","Generic Transcri
ption Pathway","Interferon Signaling","Transcriptional regulation by RUNX3","Interferon gamma signaling","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{ICAM1,SELE}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{251992-66-2,251992662,A-205804,A205804,"4-(p-tolylthio)thieno(2,3-c)pyridine-2-carboxamide","4(ptolylthio)thieno(2,3c)pyridine2carboxamide","A 205804","4-((4-methylphenyl)thio)thieno(2,3-c)pyridine-2
-carboxamide","4((4methylphenyl)thio)thieno(2,3c)pyridine2carboxamide",UNII-TP7TB1SSZD,UNIITP7TB1SSZD,TP7TB1SSZD,CHEMBL267678,Thieno(2,3-c)pyridine-2-carboxamide,3c)pyridine2carboxamide,4-((4-methylph
enyl)thio),4((4methylphenyl)thio),T2254,S2885}

> <pdid>
PD010530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9839311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
   -3.1981   -2.5320    0.0000 C   0  0
   -4.6859   -2.7233    0.0000 C   0  0
   -5.5950   -1.5302    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.8926   -3.3810    0.0000 C   0  0
   -8.8056   -4.5711    0.0000 C   0  0
  -10.2871   -4.7696    0.0000 C   0  0
  -10.8593   -6.1571    0.0000 C   0  0
  -12.3468   -6.3563    0.0000 C   0  0
  -13.0407   -7.6718    0.0000 N   0  0
  -14.5147   -7.3985    0.0000 C   0  0
  -15.7046   -8.3119    0.0000 C   0  0
  -17.0905   -7.7381    0.0000 C   0  0
  -17.2866   -6.2510    0.0000 C   0  0
  -16.0967   -5.3376    0.0000 C   0  0
  -14.7108   -5.9114    0.0000 C   0  0
  -13.3579   -5.2655    0.0000 N   0  0
  -18.6733   -5.6769    0.0000 C   0  0
  -19.8637   -6.5895    0.0000 C   0  0
  -18.8688   -4.1897    0.0000 C   0  0
  -20.0589   -5.1024    0.0000 C   0  0
   -7.6155   -5.4841    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 16  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 28  1  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 25 41  1  0
 41 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19039

> <plate>
PLATE 008

> <well>
N3

> <supplier_cmpd_name>
Pinometostat

> <ctcr_id>
2654

> <supplier_cmpd_id>
T3099

> <smiles>
CC(C)N(CC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C4CC(CCc5nc6ccc(cc6[nH]5)C(C)(C)C)C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{DOT1L}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{SCHEMBL16099758,SCHEMBL16100246,HMS3652H20,HMS3747C11,BCP07426,AKOS032947276,AK546533,FT-0696827,FT0696827,"EPZ-5676; EPZ 5676;EPZ5676","EPZ5676; EPZ 5676;EPZ5676",T3099,S7062,Pinometostat,EPZ5676}

> <pdid>
PD013052

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{76518457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.6305    0.7163    0.0000 C   0  0
   19.1398    0.5495    0.0000 C   0  0
   18.5469    1.3548    0.0000 C   0  0
   18.5376   -0.8252    0.0000 C   0  0
   17.0461   -0.9920    0.0000 N   0  0
   16.1587    0.2184    0.0000 C   0  0
   16.7624    1.5924    0.0000 C   0  0
   17.7564    1.7015    0.0000 O   0  0
   15.8750    2.8028    0.0000 C   0  0
   14.3828    2.6421    0.0000 C   0  0
   13.4968    3.8535    0.0000 C   0  0
   14.0997    5.2270    0.0000 C   0  0
   13.2117    6.4360    0.0000 C   0  0
   11.7207    6.2714    0.0000 C   0  0
   11.1178    4.8979    0.0000 C   0  0
   12.0058    3.6890    0.0000 C   0  0
   16.4787    4.1769    0.0000 N   0  0
   15.5914    5.3873    0.0000 C   0  0
   14.5973    5.2782    0.0000 O   0  0
   16.1950    6.7613    0.0000 O   0  0
   15.3092    7.9697    0.0000 C   0  0
   13.8092    7.9601    0.0000 C   0  0
   13.3366    9.3837    0.0000 O   0  0
   14.5445   10.2731    0.0000 C   0  0
   14.9977   11.7009    0.0000 O   0  0
   16.4977   11.7104    0.0000 C   0  0
   16.9703   10.2868    0.0000 C   0  0
   15.7636    9.3992    0.0000 C   0  0
   16.4424   -2.3661    0.0000 S   0  0
   15.5550   -1.1568    0.0000 O   0  0
   14.9514   -2.5298    0.0000 O   0  0
   17.3298   -3.5765    0.0000 C   0  0
   18.8209   -3.4133    0.0000 C   0  0
   19.7078   -4.6230    0.0000 C   0  0
   19.1035   -5.9960    0.0000 C   0  0
   19.9904   -7.2057    0.0000 N   0  0
   17.6124   -6.1592    0.0000 C   0  0
   16.7256   -4.9494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 24  1  0
 31 27  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19040

> <plate>
PLATE 008

> <well>
N4

> <supplier_cmpd_name>
Darunavir Ethanolate

> <ctcr_id>
1128

> <supplier_cmpd_id>
T3335

> <smiles>
CCO.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2COC3OCCC23)S(=O)(=O)c4ccc(N)cc4

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",POL,ABCB1,KCNH2,KCND3,KCNE1,KCNQ1,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel",Protease,"Primary active transporter","Voltage-gated ion channel","Cysteine protease","Aspartic protease","ATP-binding cassette","Potassium cha
nnels","Voltage-gated sodium channel","Cysteine protease PAC clan","Aspartic protease AA clan","ABCB subfamily","Voltage-gated potassium channel","Cysteine protease C3A subfamily","Aspartic protease A
2A subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium chann
els"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Developmental Biology","Abacavir transport and metabolism","Cardiac conduction","Nervous system development","Abacavir transmembrane transport","Phase 3 - rapid repol
arisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"TMC114 (Ethanolate)",T3335,T2324,S1620,Darunavir Ethanolate,Darunavir,"Darunavir Ethanolate"}

> <pdid>
PD009930

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{74109114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 40  0  0  0  0            999 V2000
   13.8990    3.0769    0.0000 O   0  0
   11.3990    3.0769    0.0000 Cl  0  0
    8.8990    3.0769    0.0000 Cl  0  0
    6.3990    3.0769    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 N   0  0
   -9.0866    3.7711    0.0000 C   0  0
   -9.0793    5.2719    0.0000 C   0  0
  -10.3731    6.0309    0.0000 C   0  0
  -10.3628    7.5309    0.0000 C   0  0
   -9.0586    8.2719    0.0000 C   0  0
   -7.7647    7.5130    0.0000 C   0  0
   -7.7751    6.0130    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   0  0
    0.0513    5.9204    0.0000 C   0  0
    0.3828    7.3833    0.0000 C   0  0
   -0.5543    8.5546    0.0000 C   0  0
   -2.0543    8.5522    0.0000 N   0  0
   -2.7073    9.9026    0.0000 C   0  0
   -2.9877    7.3779    0.0000 C   0  0
   -2.6516    5.9161    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 26 27  1  0
 27 15  1  0
 13 28  2  0
 28  9  1  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 30 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19041

> <plate>
PLATE 008

> <well>
N5

> <supplier_cmpd_name>
BIX 01294 Trihydrochloride

> <ctcr_id>
8246

> <supplier_cmpd_id>
T1959

> <smiles>
O.Cl.Cl.Cl.COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N5CCCN(C)CC5

> <pd_targets>
{EHMT2,EHMT1,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Writer,Kinase,"Protein methyltransferase","Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"
}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{BIX01294,"BIX 01294 trihydrochloride hydrate",1808255-64-2,1808255642,"BIX01294 free base","BIX01294 3HCl",EX-A582,EXA582,C28H38N6O2.3ClH.H2O,C28H38N6O2.3HCl.H2O,1328AH,2144AH,AKOS032960432,ACN-05090
4,ACN050904,CCG-208677,CCG208677,J-506427,J506427,T1959,13124,"BIX 01294 Trihydrochloride","BIX01294(hydrochloride hydrate)"}

> <pdid>
PD003481

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73357457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 Cl  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 O   0  0
    2.6008    3.0076    0.0000 C   0  0
    3.8975    3.7618    0.0000 C   0  0
    2.6060    1.5077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19042

> <plate>
PLATE 008

> <well>
N6

> <supplier_cmpd_name>
Elvitegravir

> <ctcr_id>
6724

> <supplier_cmpd_id>
T2332

> <smiles>
COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Elvitegravir-d6(major),Elvitegravird6(major),SCHEMBL726251,HMS3655N07,STR12017,AKOS026750431,AK173013,DB-014769,DB014769,FT-0667840,FT0667840,FT-0667841,FT0667841,T2332,S2001,Elvitegravir,"Elvitegrav
ir (GS-9137, JTK-303)"}

> <pdid>
PD009053

> <targets>
{Integrase}

> <classes>
{Microbiology}

> <pubchem_cids>
{23083982}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
   10.3884    1.5226    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0
   -5.8565   -0.0702    0.0000 C   0  0
   -4.3570   -0.0307    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
   -1.3123    8.2482    0.0000 N   0  0
   -1.3199    9.7482    0.0000 C   0  0
   -2.6228   10.4916    0.0000 C   0  0
   -3.9180    9.7351    0.0000 O   0  0
   -3.9104    8.2351    0.0000 C   0  0
   -2.6076    7.4917    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    5.1923    1.5046    0.0000 O   0  0
    7.7903    1.5136    0.0000 N   0  0
    7.8059   -2.9864    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 27 35  1  0
 35 36  2  0
 36 24  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39  2  1  0
  4 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19043

> <plate>
PLATE 008

> <well>
N7

> <supplier_cmpd_name>
EPZ005687

> <ctcr_id>
5570

> <supplier_cmpd_id>
T1905

> <smiles>
CC1=CC(=C(CNC(=O)c2cc(cc3c2cnn3C4CCCC4)c5ccc(CN6CCOCC6)cc5)C(=O)N1)C

> <pd_targets>
{EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{EPZ005687,1396772-26-1,1396772261,EPZ-005687,"EPZ 005687",UNII-GQ4LD5KG1E,UNIIGQ4LD5KG1E,GQ4LD5KG1E,"EZH2 Inhibitor, EPZ005687",GTPL8387,SCHEMBL12684069,AOB1761,DTXSID80733849,EX-A429,EXA429,CHEBI:12
4922,"EPZ 5687 (WHO-DD)","EPZ 5687 (WHODD)",C32H37N5O3,BCP07899,"EPZ 5687",EPZ-5687,EPZ5687,2398AH,MFCD2537202,T1905,S7004}

> <pdid>
PD013383

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{60160561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -3.7793  -11.3955    0.0000 O   0  0
   -4.2401   -9.9681    0.0000 C   0  0
   -5.7077   -9.6537    0.0000 C   0  0
   -6.7155  -10.7648    0.0000 C   0  0
   -8.1816  -10.4476    0.0000 C   0  0
   -8.6399   -9.0193    0.0000 C   0  0
   -7.6322   -7.9083    0.0000 C   0  0
   -6.1661   -8.2254    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 N   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 N   0  0
    4.2010    3.2957    0.0000 C   0  0
    4.8089    4.6670    0.0000 C   0  0
    2.7342    2.9815    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 19  1  0
 29 22  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19044

> <plate>
PLATE 008

> <well>
N8

> <supplier_cmpd_name>
BMS626529

> <ctcr_id>
12547

> <supplier_cmpd_id>
T4665

> <smiles>
O=C(c1ccccc1)N2CCN(CC2)C(=O)C(=O)c3cnc4c(ncc(OC)c34)n5cnc(C)n5

> <pd_targets>
{ENV}

> <pathway_gtopdb>
{"Surface antigen"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV attachment inhibitor"}

> <synonyms>
{Temsavir,BMS-626529,BMS626529,701213-36-7,701213367,"BMS 626529",UNII-4B6J53W8N3,UNII4B6J53W8N3,"Temsavir (BMS-626529)","Temsavir (BMS626529)",4B6J53W8N3,"Temsavir (USAN:INN)","Temsavir (USAN)",Temsa
virBMS-626529,TemsavirBMS626529,SCHEMBL760768,CHEMBL3301620,DTXSID20462146,C24H23N7O4,BCP09613,EX-A2034,EXA2034,3501AH,B,T4665}

> <pdid>
PD017092

> <targets>
{HIV}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{11317439}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4849   -5.2728    0.0000 O   0  0
    5.1746   -7.5168    0.0000 N   0  0
    6.4702   -8.2744    0.0000 C   0  0
    6.4629   -9.7752    0.0000 C   0  0
    7.7567  -10.5343    0.0000 C   0  0
    9.0609   -9.7933    0.0000 C   0  0
    7.7464  -12.0342    0.0000 C   0  0
    6.4422  -12.7752    0.0000 C   0  0
    6.4318  -14.2752    0.0000 C   0  0
    5.1483  -12.0163    0.0000 N   0  0
    5.1587  -10.5163    0.0000 C   0  0
    3.8649   -9.7574    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 C   0  0
   -1.3117   -5.2430    0.0000 C   0  0
   -2.6121   -5.9906    0.0000 C   0  0
   -2.6149   -7.4906    0.0000 C   0  0
   -3.9146   -8.2413    0.0000 C   0  0
   -3.9152   -9.7421    0.0000 N   0  0
   -5.2130  -10.4943    0.0000 C   0  0
   -5.2106  -11.9943    0.0000 C   0  0
   -3.9104  -12.7422    0.0000 O   0  0
   -2.6126  -11.9901    0.0000 C   0  0
   -2.6150  -10.4901    0.0000 C   0  0
   -1.3173   -8.2430    0.0000 C   0  0
   -0.0169   -7.4954    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 19  1  0
 26 27  2  0
 14 28  2  0
 28 10  1  0
 28 29  1  0
 12 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 33 41  1  0
 41 42  2  0
 42 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19045

> <plate>
PLATE 008

> <well>
N9

> <supplier_cmpd_name>
EPZ6438

> <ctcr_id>
3020

> <supplier_cmpd_id>
T1788

> <smiles>
CCN(C1CCOCC1)c2cc(cc(C(=O)NCC3=C(C)C=C(C)NC3=O)c2C)c4ccc(CN5CCOCC5)cc4

> <pd_targets>
{EZH2,EED,AEBP2,EZH1,RBBP4,SUZ12}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Ceramide turnover","2.1.1.43 Histone methyltransferases (HMTs)","Neutral sphingomyelinase coupling factors"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{Tazemetostat,1403254-99-8,1403254998,EPZ-6438,EPZ6438,E7438,UNII-Q40W93WPE1,UNIIQ40W93WPE1,"EPZ 6438",E-7438,Q40W93WPE1,"Tazemetostat (INN)",Tazverik,"Tazemetostat (USAN)","Tazemetostat (USAN/INN)","
Tazemetostat (USAN:INN)","E 7438",Tazemetostat(EPZ-6438),Tazemetostat(EPZ6438),"Tazemetostat (EPZ-","Tazemetostat (EPZ",T1788,S7128}

> <pdid>
PD010610

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{66558664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19046

> <plate>
PLATE 008

> <well>
N10

> <supplier_cmpd_name>
Zalcitabine

> <ctcr_id>
5855

> <supplier_cmpd_id>
T0110

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO)O2

> <pd_targets>
{NFKB1,POL,LMNA,MAPT,ALB,MAPK1,KMT2A,MEN1,CXCR4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Other nuclear protein","Secreted protein","Epigenetic regulator","Membrane receptor",Hydrolase,Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",B
romodomain,"Peptide receptor (family A GPCR)","CMGC protein kinase group","Chemokine receptor","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK sub
family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Neuronal System",Metabolism,Disease,"Cytokine Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","
Infectious disease","Signaling by Interleukins","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cascades","HIV Infection","Inte
rleukin-1 family signaling","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","HIV Life
 Cycle","Interleukin-1 signaling","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of bile acids and salts","MyD88 cascade initiated on plasma membrane","Early Phase of HIV Life Cy
cle","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Binding and entry of HIV virion","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{RESTW103,zalcitabine,7481-89-2,7481892,"2',3'-DIDEOXYCYTIDINE","2',3'DIDEOXYCYTIDINE",Dideoxycytidine,ddCyd,HIVID,"Cytidine, 2',3'-dideoxy-","Cytidine, 2',3'dideoxy",ddC,Zalcitibine,"Ro 24-2027/000",
"Ro 242027/000",UNII-6L3XT8CB3I,UNII6L3XT8CB3I,MFCD00012188,CHEMBL853,6L3XT8CB3I,78798-EP2305695A2,78798EP2305695A2,CHEBI:10101,NCGC00090705-08,NCGC0009070508,DSSTox_CID_37,DSSToxCID37,DSSTox-CID-37,"
DSSTox CID 37",T0110,SAM001246779,Prestw-1037,Zalcitabine,CPD000058253}

> <pdid>
PD001308

> <targets>
{HIV,Reverse Transcriptase}

> <classes>
{Anti-infection}

> <pubchem_cids>
{24066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1581   -3.7751    0.0000 C   0  0
   -3.1585   -4.8928    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    6.4892    5.2670    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 C   0  0
    2.5843    7.5034    0.0000 N   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2931    5.2490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
 12 15  1  0
 15 16  3  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 21  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19047

> <plate>
PLATE 008

> <well>
N11

> <supplier_cmpd_name>
EI1

> <ctcr_id>
12548

> <supplier_cmpd_id>
T6484

> <smiles>
CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O

> <pd_targets>
{EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{1418308-27-6,1418308276,EI1,"EI1; Ezh2 inhibitor",KB-145943,KB145943,"Ezh2 inhibitor;EI-1;EI 1","Ezh2 inhibitor;EI1;EI 1",GTPL7013,SCHEMBL16197843,BCP23699,EX-A2431,EXA2431,2392AH,s7611,ZINC95930191,
CCG-268533,CCG268533,CS-1654,CS1654,SB19343,NCGC00351776-01,NCGC0035177601,NCGC00351776-03,NCGC0035177603,AK547355,AS-55788,AS55788,HY-15573,HY15573,Q27077166,T6484}

> <pdid>
PD012554

> <targets>
{EZH2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{72199293}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 65  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -4.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.0622   -2.5000    0.0000 H   0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    6.4952   -2.7500    0.0000 C   0  0
    7.7943   -3.0000    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   10.3946   -5.9977    0.0000 O   0  0
   10.3986   -7.4986    0.0000 C   0  0  2  0  0  0
    9.1000   -8.2495    0.0000 O   0  0
    9.1010   -9.7495    0.0000 C   0  0  1  0  0  0
   10.4006  -10.4987    0.0000 C   0  0  1  0  0  0
   10.4015  -11.9987    0.0000 O   0  0
   11.6991   -9.7478    0.0000 C   0  0  2  0  0  0
   12.9986  -10.4970    0.0000 O   0  0
   11.6981   -8.2478    0.0000 C   0  0  1  0  0  0
   12.9990   -7.4993    0.0000 O   0  0
   14.2981   -8.2507    0.0000 C   0  0  2  0  0  0
   14.2939   -9.7508    0.0000 O   0  0
   15.5908  -10.5045    0.0000 C   0  0  2  0  0  0
   15.5835  -12.0053    0.0000 C   0  0
   14.2813  -12.7497    0.0000 O   0  0
   16.8920   -9.7581    0.0000 C   0  0  1  0  0  0
   18.1889  -10.5118    0.0000 O   0  0
   16.8962   -8.2582    0.0000 C   0  0  2  0  0  0
   18.1974   -7.5118    0.0000 O   0  0
   15.5993   -7.5045    0.0000 C   0  0  1  0  0  0
   15.6036   -6.0045    0.0000 O   0  0
    7.8033  -10.5035    0.0000 C   0  0
    6.5025   -9.7566    0.0000 O   0  0
    7.8064  -12.0035    0.0000 O   0  0
    7.7942   -6.0000    0.0000 C   0  0
    6.9167   -6.4794    0.0000 C   0  0
    9.1105   -6.7193    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0  2  0  0  0
    7.3612   -4.7500    0.0000 H   0  0
    5.1962   -6.0000    0.0000 C   0  0
    3.8971   -5.2500    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.0311   -4.2500    0.0000 C   0  0
    0.0000    0.0008    0.0000 C   0  0
    0.8662    0.5006    0.0000 O   0  0
   -0.8657    0.5014    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  2  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 25  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
 27 45  1  1
 45 46  1  0
 45 47  2  0
 23 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 51 19  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 12  1  0
 55 17  1  0
 55 56  1  6
  9 57  1  6
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19048

> <plate>
PLATE 008

> <well>
N12

> <supplier_cmpd_name>
Ginsenoside Z-R1

> <ctcr_id>
12549

> <supplier_cmpd_id>
T4962

> <smiles>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INSENOSIDE ZR","Zingibroside R1",80930-74-1,80930741,HY-N6924,HYN6924,"28-O-deglucosyl-chikusetsusaponin V","28Odeglucosylchikusetsusaponin V",ZINC255276197,CS-0100751,CS0100751,T4962,"Ginsenoside Z
-R1"}

> <pdid>
PD098571

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{10395524}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    9.1208   -5.2312    0.0000 C   0  0
    9.1125   -3.7312    0.0000 C   0  0
    7.8090   -2.9872    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 C   0  0
   -4.3452   -0.0184    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 N   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 N   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 N   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
   -0.0246   12.0025    0.0000 C   0  0
   -1.3271   12.7465    0.0000 C   0  0
    1.2708   12.7589    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    5.1923    1.5046    0.0000 O   0  0
    7.7903    1.5136    0.0000 N   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
   10.3884    1.5226    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
  5 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  3
 41  4  1  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19049

> <plate>
PLATE 008

> <well>
N13

> <supplier_cmpd_name>
UNC1999

> <ctcr_id>
6195

> <supplier_cmpd_id>
T3057

> <smiles>
CCCC1=C(CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccc(nc4)N5CCN(CC5)C(C)C)C(=O)NC(=C1)C

> <pd_targets>
{EZH1,EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC1999,1431612-23-5,1431612235,UNC-1999,"UNC 1999",GTPL8237,SCHEMBL16767552,AOB4219,EX-A252,EXA252,HMS3653O13,BCP08257,ABP001104,MFCD26960958,ZINC98043801,AKOS025142028,CCG-270094,CCG270094,CS-1658,
CS1658,SB19347,NCGC00351477-01,NCGC0035147701,NCGC00351477-09,NCGC0035147709,AC-31433,AC31433,AK474027,AS-55989,AS55989,DA-44779,DA44779,T3057,S7165}

> <pdid>
PD000019

> <targets>
{"Histone Methyltransferase"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{72551585}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.7880   -6.0101    0.0000 O   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0777  -14.2726    0.0000 C   0  0
   10.3767  -15.0227    0.0000 C   0  0
   11.6758  -14.2727    0.0000 C   0  0
   12.9748  -15.0227    0.0000 O   0  0
   11.6758  -12.7727    0.0000 C   0  0
   12.9748  -12.0227    0.0000 O   0  0
   10.3768  -12.0227    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 O   0  0
    3.8873   -9.7626    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  4 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 18 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19050

> <plate>
PLATE 008

> <well>
N14

> <supplier_cmpd_name>
Chicoric Acid

> <ctcr_id>
12550

> <supplier_cmpd_id>
TL0006

> <smiles>
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL,TP53,TDP1,ALOX15,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,Oxidoreductase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","G1/S DN
A Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","p5
3-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Stabilization o
f p53","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicoric acid","Cichoric Acid","L-Chicoric acid","LChicoric acid",70831-56-0,70831560,6537-80-0,6537800,"dicaffeoyltartaric acid","L-Cichoric acid","LCichoric acid","(-)-Chicoric acid","()Chicoric a
cid",UNII-S4YY3V8YHD,UNIIS4YY3V8YHD,"NSC 699173",NSC699173,S4YY3V8YHD,CHEBI:3594,CHEMBL282731,2,3-Bis((3-(3,3Bis((3(3,4-dihydroxyphen,4dihydroxyphen,T6S2391,TL0006,"Chicoric Acid"}

> <pdid>
PD052435

> <targets>
{"HIV-I integrase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5281764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    8.4155   -8.4596    0.0000 C   0  0
    7.4154   -7.3416    0.0000 C   0  0
    7.8830   -5.9155    0.0000 S   0  0
    9.3511   -5.6080    0.0000 O   0  0
    8.8836   -7.0330    0.0000 O   0  0
    6.8824   -4.7969    0.0000 N   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -3.2297   -8.8665    0.0000 O   0  0
   -4.2281   -9.9860    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
    0.6446  -12.3278    0.0000 C   0  0
    1.1765   -9.7848    0.0000 N   0  0
    0.7083   -8.3597    0.0000 C   0  0
    1.7083   -7.2418    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 21 36  2  0
 36 14  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19051

> <plate>
PLATE 008

> <well>
N15

> <supplier_cmpd_name>
CPI-169

> <ctcr_id>
12551

> <supplier_cmpd_id>
T6809

> <smiles>
CCS(=O)(=O)N1CCC(CC1)C(C)n1c2ccccc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C

> <pd_targets>
{EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{PI16,"CPI-169 racemate","CPI169 racemate",CPI-169,CPI169,1450655-76-1,1450655761,"CPI-169 (racemate)","CPI169 (racemate)",CHEMBL4576375,SCHEMBL16381397,SCHEMBL18936786,SCHEMBL19554389,"CPI 169",CHEBI
:124923,BCP12650,NSC782310,CS-3137,CS3137,NSC-782310,HY-15956,HY15956,FT-0700206,FT0700206,Q27215235,T6809}

> <pdid>
PD012481

> <targets>
{EZH1,"EZH2 WT","EZH2 Y641N"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{78357814}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  5
   -9.0971    0.7319    0.0000 C   0  0
  -10.3988    1.4774    0.0000 O   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0818   -3.7702    0.0000 N   0  0
   -9.0766   -5.2710    0.0000 C   0  0
   -7.7747   -6.0161    0.0000 O   0  0
  -10.3732   -6.0267    0.0000 C   0  0
  -10.5081   -7.5078    0.0000 N   0  0
  -11.9747   -7.8227    0.0000 N   0  0
  -12.7273   -6.5252    0.0000 C   0  0
  -11.7259   -5.4084    0.0000 O   0  0
  -14.2194   -6.3715    0.0000 C   0  0
   -7.7792   -4.5144    0.0000 C   0  0
   -6.4832   -3.7595    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 C   0  0
    2.5981   -1.5000    0.0000 F   0  0
    5.0987   -2.4144    0.0000 K   0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 11  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 26 28  1  0
 19 29  1  0
 19 30  1  0
 16 31  1  0
  1 32  1  0
M  CHG  2  13  -1  33   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19052

> <plate>
PLATE 008

> <well>
N16

> <supplier_cmpd_name>
Raltegravir potassium

> <ctcr_id>
12552

> <supplier_cmpd_id>
T2239

> <smiles>
c1(ccc(cc1)CNC(=O)c1c([O-])c(=O)n(c(n1)C(NC(=O)c1nnc(o1)C)(C)C)C)F.[K+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Raltegravir potassium",871038-72-1,871038721,"Raltegravir Potassium Salt",Isentress,"Raltegravir (potassium salt)",UNII-43Y000U234,UNII43Y000U234,"MK0518 POTASSIUM","Raltegravir ( K salt) API","MK-0
518 POTASSIUM","Raltegravir monopotassium salt",871038-7,8710387,T2239}

> <pdid>

> <targets>
{HIV,"Integrase (IN)"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{23668479}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    1.2738   -8.2484    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
   -1.3088    8.2488    0.0000 C   0  0
   -1.3119    9.7496    0.0000 N   0  0
   -2.5255   10.6094    0.0000 C   0  0
   -2.0620   12.0360    0.0000 C   0  0
   -0.5620   12.0360    0.0000 C   0  0
   -0.0984   10.6094    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4767   -2.2262    0.0000 F   0  0
   -5.1569   -4.5041    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    3.8716   -8.2615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 14 24  2  0
 24 25  1  0
 25  9  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 28  1  0
 27 36  2  0
 36  8  1  0
  6 37  1  0
 37 38  1  0
 38  3  1  0
  2 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19053

> <plate>
PLATE 008

> <well>
N17

> <supplier_cmpd_name>
UNC-0642

> <ctcr_id>
12553

> <supplier_cmpd_id>
T4166

> <smiles>
CC(N1CCC(Nc2c3cc(OC)c(OCCCN4CCCC4)cc3nc(N3CCC(F)(F)CC3)n2)CC1)C

> <pd_targets>
{HRH3,EHMT2,ADRA1D,EHMT1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Writer,"Small molecule receptor (family A GPCR)","Protein methyltransferase","Monoamine receptor","Histamine receptor"
,"Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Histamine receptors","2.1.1.43 Histone methyltransferases (HMTs)",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR ligand binding","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptor
s)","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Regulation of TP53 Activity","Histamine receptors","Regulation of TP53 Activity through Methylation",Adrenoceptors}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC0642,1481677-78-4,1481677784,"UNC 0642",UNC-0642,CHEMBL2441082,Barrett,GTPL7017,SCHEMBL17372593,AOB2595,BCP08266,EX-A2241,EXA2241,BDBM50442103,s7230,ZINC96285772,AKOS024458509,CCG-269984,CCG269984
,CS-5269,CS5269,SB19046,NCGC00189140-01,NCGC0018914001,NCGC00189140-02,NCGC0018914002,AC-33189,AC33189,AK547424,AS-16721,AS16721,T4166}

> <pdid>
PD000018

> <targets>
{G9a/GLP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{53315878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -6.3509   -2.2515    0.0000 P   0  0
   -6.8167   -0.8257    0.0000 O   0  0
   -7.8186   -1.9417    0.0000 O   0  0
   -7.3532   -3.3675    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 C   0  0
   -1.2442   -5.8182    0.0000 O   0  0
    1.2256   -6.6258    0.0000 N   0  0
    0.7624   -8.0525    0.0000 C   0  0
    1.7663   -9.1671    0.0000 C   0  0
    3.2335   -8.8550    0.0000 N   0  0
    3.6967   -7.4283    0.0000 C   0  0
    2.6929   -6.3137    0.0000 C   0  0
    4.2402   -9.9681    0.0000 C   0  0
    3.7794  -11.3955    0.0000 O   0  0
    5.7077   -9.6537    0.0000 C   0  0
    6.7155  -10.7647    0.0000 C   0  0
    8.1816  -10.4475    0.0000 C   0  0
    8.6400   -9.0193    0.0000 C   0  0
    7.6322   -7.9082    0.0000 C   0  0
    6.1662   -8.2254    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 22 41  1  0
 41  3  1  0
 41 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19054

> <plate>
PLATE 008

> <well>
N18

> <supplier_cmpd_name>
Fostemsavir

> <ctcr_id>
12554

> <supplier_cmpd_id>
T3523

> <smiles>
COc1cnc(-n2cnc(C)n2)c2n(COP(O)(O)=O)cc(C(=O)C(=O)N3CCN(CC3)C(=O)c3ccccc3)c12

> <pd_targets>
{ENV}

> <pathway_gtopdb>
{"Surface antigen"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","HIV Infection","HIV Life Cycle","Late Phase of HIV Life Cycle","Assembly Of The HIV Virion","Synthesis and processing of ENV and VPU"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{"fostemsavir & PGT128","fostemsavir & 3BNC117","fostemsavir & 35O22",Fostemsavir,864953-29-7,864953297,BMS-663068,BMS663068,"BMS-663068 free acid","BMS663068 free acid","BMS 663068",Fostemsavir(BMS-6
63068),Fostemsavir(BMS663068),UNII-97IQ273H4L,UNII97IQ273H4L,"Fostemsavir (USAN)",97IQ273H4L,"864953-29-7(free base)","864953297(free base)",BMS663,T3523}

> <pdid>
PD058977

> <targets>
{HIV-1,HIV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{11319217}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.8700   -2.7326    0.0000 C   0  0
   -4.3654   -2.6150    0.0000 C   0  0
   -4.2478   -1.1196    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.3272    7.4918    0.0000 C   0  0
    6.7944    7.8037    0.0000 C   0  0
    7.5444    6.5046    0.0000 C   0  0
    6.5408    5.3899    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19055

> <plate>
PLATE 008

> <well>
N19

> <supplier_cmpd_name>
A-366

> <ctcr_id>
12555

> <supplier_cmpd_id>
T3624

> <smiles>
COc1c(cc2c(c1)C1(C(=N2)N)CCC1)OCCCN1CCCC1

> <pd_targets>
{SPIN1,EHMT1,EHMT2}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{36,A-366,A366,1527503-11-2,1527503112,"A 366",CHEMBL3109630,GTPL8238,SCHEMBL17106564,BCP17827,EX-A2328,EXA2328,BDBM50446376,s7572,ZINC95921314,AKOS024458525,CCG-267804,CCG267804,CS-4644,CS4644,SB1904
7,NCGC00351478-04,NCGC0035147804,AK547438,BS-15549,BS15549,HY-12583,HY12583,"A-366, >=98 (HPLC)","A366, >=98 (HPLC)",B4947,Q27074068,T3624}

> <pdid>
PD000033

> <targets>
{G9a/GLP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{76285486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 65  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    7.8026    1.5057    0.0000 C   0  0
    6.5025    0.7576    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1969   -1.5004    0.0000 S   0  0
   -6.4964   -0.7513    0.0000 O   0  0
   -5.1964   -3.0004    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  5
   -2.5981    3.0008    0.0000 S   0  0
   -1.2995    3.7516    0.0000 O   0  0
   -3.8974    3.7504    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  5
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   23.3896   -6.0078    0.0000 O   0  0
   22.0931   -3.7566    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  5
   19.4856   -9.7539    0.0000 S   0  0
   18.1859  -10.5027    0.0000 O   0  0
   20.7837  -10.5054    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  5
   10.3938   -5.9956    0.0000 C   0  0
   10.3884   -7.4965    0.0000 O   0  0
    9.0871   -8.2426    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 19 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
  9 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 44  1  0
 50 51  2  0
 51 41  1  0
 51 52  1  0
 47 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
 45 57  1  0
 57 58  2  0
 57 59  2  0
 57 60  1  0
 38 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  2  0
 64 35  1  0
M  CHG  8   1   1   2   1   3   1   4   1  30  -1  34  -1  56  -1  60  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19056

> <plate>
PLATE 008

> <well>
N20

> <supplier_cmpd_name>
Chicago Sky Blue 6B

> <ctcr_id>
6020

> <supplier_cmpd_id>
T2194

> <smiles>
[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1\N=N\c2ccc3c(cc(c(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c4ccc(\N=N\c5ccc6c(cc(c(N)c6c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicago Sky Blue 6B","Direct Blue 1","Chicago Sky Blue","Pontamine sky blue",2610-05-1,2610051,"Chicago Blue 6B","C.I. Direct Blue 1","Pontamine Sky Blue 6BX","Niagara Sky Blue 6B","Pure Blue","Dire
ct Blue FF","Azocard Blue 6B","Direct Blue",T2194,Prestw-425,"Chicago sky blue 6B"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{17460}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -3.1981   -2.5320    0.0000 C   0  0
   -4.6859   -2.7233    0.0000 C   0  0
   -5.5950   -1.5302    0.0000 C   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.6658   -3.1088    0.0000 C   0  0
   -9.1542   -3.3018    0.0000 C   0  0
  -10.0662   -2.1100    0.0000 N   0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -12.1309   -3.6878    0.0000 O   0  0
  -12.4667   -1.1111    0.0000 N   0  0
  -13.9551   -1.3041    0.0000 C   0  0
  -14.8684   -0.1141    0.0000 C   0  0
  -16.3555   -0.3101    0.0000 C   0  0
  -16.9294   -1.6959    0.0000 C   0  0
  -16.0162   -2.8859    0.0000 C   0  0
  -14.5290   -2.6900    0.0000 C   0  0
  -18.4174   -1.8920    0.0000 C   0  0
  -19.3314   -0.7026    0.0000 C   0  0
  -18.9909   -3.2780    0.0000 C   0  0
  -19.9045   -2.0886    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  4 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 23  1  0
 28 29  1  6
 25 30  1  1
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 30  1  0
 40 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19057

> <plate>
PLATE 008

> <well>
N21

> <supplier_cmpd_name>
SGC0946

> <ctcr_id>
7350

> <supplier_cmpd_id>
T3082

> <smiles>
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cc(Br)c4c(N)ncnc34

> <pd_targets>
{DNMT1,DOT1L}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"DNA methyltransferase","Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases","Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Metabolism of proteins","Chromatin organization","Post-translational protein modification","Chromatin modifying enzymes",SUMOylation,"PKMTs methylate histone lysines","SUMO E3 ligases SUMOylate targ
et proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
{}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{SGC0946,1561178-17-3,1561178173,"SGC 0946",SGC-0946,CHEMBL3087498,C28H40BrN7O4,MLS006011035,GTPL7020,SCHEMBL17433345,AOB3554,EX-A321,EXA321,AMY14749,2714AH,BDBM50443016,MFCD26523136,s7079,ZINC9795666
4,AKOS024458211,CCG-270251,CCG270251,CS-3531,CS3531,NCGC00344622-01,NCGC0034462201,NCGC00344622-10,NCGC0034462210,A,S7079}

> <pdid>
PD000006

> <targets>
{"Histone Methyltransferase"}

> <classes>
{}

> <pubchem_cids>
{56962337}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -6.4995   -5.2433    0.0000 Cl  0  0
   -9.0975   -0.7432    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 12 17  1  0
  4 18  1  6
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19058

> <plate>
PLATE 008

> <well>
N22

> <supplier_cmpd_name>
UV0155041

> <ctcr_id>
12556

> <supplier_cmpd_id>
T3565

> <smiles>
C1CC[C@H]([C@H](C1)C(=O)Nc1cc(cc(c1)Cl)Cl)C(=O)O

> <pd_targets>
{GRM4}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VU 0155041",VU0155041,"(1R,2S)-VU0155041","(1R,2S)VU0155041",1093757-42-6,1093757426,CHEMBL578988,"(1R,2S)-2-((3,5-dichlorophenyl)carbamoyl)cyclohexane-1-carboxylic acid","(1R,2S)2((3,5dichloropheny
l)carbamoyl)cyclohexane1carboxylic acid",VU-0155041,UV-0155041,UV0155041,1263273-14-8,1263273148,cis-2-(((3,cis2(((3,"5-Dichlorophenyl)amino)carbonyl)cyclohexanecarboxylic ac","5Dichlorophenyl)amino)c
arbonyl)cyclohexanecarboxylic ac",T3565}

> <pdid>
PD007134

> <targets>
{mGluR4}

> <classes>
{Neuroscience}

> <pubchem_cids>
{888023}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -7.8092   -5.9837    0.0000 N   0  0
   -9.1052   -5.2270    0.0000 C   0  0
   -9.0975   -3.7270    0.0000 O   0  0
  -10.4091   -5.9702    0.0000 C   0  0
  -11.7045   -5.2139    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0920    0.7411    0.0000 O   0  0
   -9.0875   -0.7589    0.0000 C   0  0
   -6.5050    5.2492    0.0000 O   0  0
   -7.8063    5.9952    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 20 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 42 44  1  0
 44 45  1  0
 40 46  1  0
 46 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19059

> <plate>
PLATE 008

> <well>
O3

> <supplier_cmpd_name>
FIIN-2

> <ctcr_id>
12557

> <supplier_cmpd_id>
T6836

> <smiles>
CN1CCN(CC1)c1ccc(cc1)Nc1ncc2CN(C(=O)N(c2n1)Cc1ccc(cc1)NC(=O)C=C)c1cc(cc(c1)OC)OC

> <pd_targets>
{FGFR3,FGFR4,FGFR2,FGFR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by 
FGFR","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Signaling by FGFR1 in disease","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activat
ed FGFR4","FGFR2 mutant receptor activation","FGFR1 mutant receptor activation","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","Signaling by activ
ated point mutants of FGFR1","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IIN,FIIN-2,FIIN2,1633044-56-0,1633044560,CHEMBL4065323,SCHEMBL17857061,BCP14779,EX-A1742,EXA1742,BDBM50232829,s7714,AKOS025287401,ZINC250363839,CCG-270298,CCG270298,CS-5343,CS5343,NCGC00484066-01,NCG
C0048406601,AC-32963,AC32963,HY-18602,HY18602,DS-015817,DS015817,A12357,T6836}

> <pdid>
PD021568

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{91825767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17  5  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  6
 22 24  1  0
 24  2  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19060

> <plate>
PLATE 008

> <well>
O4

> <supplier_cmpd_name>
Diflorasone

> <ctcr_id>
4228

> <supplier_cmpd_id>
T2548

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW73,flumethasone,Flumetasone,2135-17-3,2135173,Aniprime,Flucorticin,Flumethason,Anaprime,Methagon,Fluvet,Cortexilar,Flumetasona,Flumetasonum,"RS 2177",6alpha-Fluorodexamethasone,6alphaFluorodexam
ethasone,RS-2177,RS2177,UNII-LR3CD8SX89,UNIILR3CD8SX89,LR3CD8SX89,MLS000028618,CHEBI:34764,6alpha,9alpha-Dif,9alphaDif,T2548,T1124,Prestw-734,Diflorasone,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16490}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 52  0  0  0  0            999 V2000
  -10.3800   -3.0266    0.0000 C   0  0
   -9.0771   -3.7698    0.0000 O   0  0
  -11.6756   -3.7842    0.0000 C   0  0
  -11.6682   -5.2842    0.0000 C   0  0
  -10.3874   -1.5258    0.0000 N   0  0
   -9.0918   -0.7681    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4938   -0.7591    0.0000 C   0  0
   -7.7902   -1.5136    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 N   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 N   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
   -1.2868   -3.7451    0.0000 N   0  0
   -1.2781   -5.2459    0.0000 C   0  0
    0.0238   -5.9911    0.0000 C   0  0
    0.0294   -7.4910    0.0000 C   0  0
   -1.2668   -8.2459    0.0000 C   0  0
   -2.5686   -7.5008    0.0000 C   0  0
   -2.5743   -6.0008    0.0000 C   0  0
   -1.2611   -9.7467    0.0000 N   0  0
    0.0395  -10.4940    0.0000 C   0  0
    0.0428  -11.9939    0.0000 C   0  0
   -1.2546  -12.7468    0.0000 N   0  0
   -2.5553  -11.9996    0.0000 C   0  0
   -2.5585  -10.4996    0.0000 C   0  0
   -1.2513  -14.2468    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -1.2991    0.7500    0.0000 N   0  0
   -0.0004    1.5023    0.0000 C   0  0
    1.3013    0.7568    0.0000 C   0  0
    2.5978    1.5113    0.0000 C   0  0
    2.5926    3.0113    0.0000 C   0  0
    1.2909    3.7568    0.0000 C   0  0
   -0.0055    3.0023    0.0000 C   0  0
   -1.3071    3.7479    0.0000 Cl  0  0
    1.2888    5.2577    0.0000 O   0  0
    2.5863    6.0103    0.0000 C   0  0
    3.9016    0.7681    0.0000 O   0  0
    5.1970    1.5244    0.0000 C   0  0
    1.3066   -0.7432    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 13 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 39 46  1  0
 46 47  1  0
 38 48  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19061

> <plate>
PLATE 008

> <well>
O5

> <supplier_cmpd_name>
FIIN-3

> <ctcr_id>
12558

> <supplier_cmpd_id>
T3466

> <smiles>
C(=O)(C=C)Nc1ccc(cc1)CN(c1ncnc(c1)Nc1ccc(cc1)N1CCN(CC1)C)C(=O)Nc1c(c(cc(c1Cl)OC)OC)Cl

> <pd_targets>
{FGFR3,FGFR2,FGFR1,FGFR4,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal
 growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Signaling by FGFR in dis
ease","Signaling by FGFR","GPCR downstream signalling","Signaling by FGFR3 in disease","Signaling by FGFR2 in disease","Signaling by FGFR1 in disease","Signaling by FGFR4","G alpha (q) signalling even
ts","Signaling by FGFR3 point mutants in cancer","FGFR2 mutant receptor activation","FGFR1 mutant receptor activation","Downstream signaling of activated FGFR4","Gastrin-CREB signalling pathway via PK
C and MAPK","FGFR3 mutant receptor activation","Activated point mutants of FGFR2","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","EGFR Transactivation by Gastrin","Sign
aling by activated point mutants of FGFR3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IIN,FIIN-3,FIIN3,1637735-84-2,1637735842,CHEMBL4092990,"FIIN 3;FIIN3",SCHEMBL17857056,CHEBI:94612,HMS3265O09,BCP28774,EX-A2334,EXA2334,BDBM50232830,AKOS025287402,ZINC209735140,CS-5514,CS5514,HY-18603
,HY18603,BRD-K43568579-001-01-9,BRDK43568579001019,Q27166436,T3466}

> <pdid>
PD039008

> <targets>
{FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{73707531}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -5.2011    2.9977    0.0000 Cl  0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -0.0038    5.9973    0.0000 N   0  3
    1.2945    5.2460    0.0000 O   0  0
   -0.0017    7.4973    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19062

> <plate>
PLATE 008

> <well>
O6

> <supplier_cmpd_name>
AL082D06

> <ctcr_id>
11732

> <supplier_cmpd_id>
T1749

> <smiles>
CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(Cl)ccc(c1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{256925-03-8,256925038,"256925 03 8",AL082D06,TCMDC-124088,TCMDC124088,"TCMDC 124088","4,4'-((2-chloro-5-nitrophenyl)methylene)bis(N,N-dimethylaniline)","4,4'((2chloro5nitrophenyl)methylene)bis(N,Ndim
ethylaniline)","4,4' ((2 chloro 5 nitrophenyl)methylene)bis(N,N dimethylaniline)",CHEMBL587478,SCHEMBL6556764,DTXSID00431355,EX-A877,EXA877,"EX A877",BCP28760,MFCD00100145,s6608,ZINC33969274,AKOS02675
0194,CS-3964,CS3964,"CS 3964","AL 082D06(D-06)","AL 082D06(D06)","AL 082D06(D 06)",A,T1749}

> <pdid>
PD055912

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{9822799}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -1.3065   -3.7452    0.0000 C   0  0
   -1.3090   -5.2451    0.0000 O   0  0
   -2.6052   -2.9930    0.0000 C   0  0
   -3.9058   -3.7404    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -2.5953    5.9984    0.0000 Cl  0  0
   -5.1941    7.5033    0.0000 O   0  0
   -6.4930    8.2535    0.0000 C   0  0
   -7.7984    3.0088    0.0000 O   0  0
   -9.0952    3.7627    0.0000 C   0  0
   -5.2005    1.5025    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  1  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  7 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 25 32  1  0
 32 33  1  0
 24 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19063

> <plate>
PLATE 008

> <well>
O7

> <supplier_cmpd_name>
BLU-554

> <ctcr_id>
12559

> <supplier_cmpd_id>
T3456

> <smiles>
C(=O)(C=C)N[C@@H]1[C@@H](COCC1)Nc1nc2c(cn1)cc(cc2)c1c(c(cc(c1Cl)OC)OC)Cl

> <pd_targets>
{FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR","Signaling by FGFR4","Downstream signaling of activated FGFR4","FRS-mediated FGFR4 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"fibroblast growth factor inhibitor"}

> <synonyms>
{LU55,BLU-554,BLU554,Fisogatinib,1707289-21-1,1707289211,UNII-5Q7R99CKV2,UNII5Q7R99CKV2,5Q7R99CKV2,BLU111362,X439161,"Fisogatinib (INN)","Fisogatinib (USAN)",BLU554(Fisogatinib),"Fisogatinib (USAN/INN
)","BLU 554 (WHO-DD)","BLU 554 (WHODD)",CHEMBL4514636,SCHEMBL16668287,GTPL10220,EX-A841,EXA841,AMY16699,T3456}

> <pdid>
PD060817

> <targets>
{FGFR,FGFR1,FGFR2,FGFR3,FGFR4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{91885617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -2.0283    6.3192    0.0000 C   0  0
   -3.4920    5.9912    0.0000 C   0  0
   -1.5809    7.7510    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.5202    4.6210    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12  5  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  1
 17 15  1  1
 17  4  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25  2  1  0
 25 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19064

> <plate>
PLATE 008

> <well>
O8

> <supplier_cmpd_name>
Medrysone

> <ctcr_id>
5684

> <supplier_cmpd_id>
T0977

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Protease,"Nuclear receptor","Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cystei
ne protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{medrysone,Hydroxymesterone,2668-66-8,2668668,Medrifar,Medrocort,Medritonic,Visudrisone,"HMS Liquifilm",6alpha-Methyl-11beta-hydroxyprogesterone,6alphaMethyl11betahydroxyprogesterone,U-8471,U8471,UNII
-D2UFC189XF,UNIID2UFC189XF,HMS,"11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione","11betaHydroxy6alphamethylpregn4ene3,20dione","GSH 1043",NSC-63278,NSC63278,D2UFC,T0977,SAM002564258,Prestw-743,Medr
ysone,CPD000058693}

> <pdid>
PD001873

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{247839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   11.6880    3.7674    0.0000 C   0  0
   10.3905    3.0147    0.0000 O   0  0
   10.3927    1.5139    0.0000 C   0  0
    9.0945    0.7607    0.0000 C   0  0
    9.0967   -0.7401    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0983   -3.7436    0.0000 C   0  0
   10.3973   -4.4936    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1981   -2.9955    0.0000 N   0  0
   -5.1929   -1.4954    0.0000 C   0  0
   -6.4894   -0.7410    0.0000 C   0  0
   -7.7910   -1.4865    0.0000 N   0  0
   -7.7962   -2.9865    0.0000 C   0  0
   -6.4997   -3.7409    0.0000 C   0  0
   -6.5050   -5.2409    0.0000 O   0  0
   -9.0874   -0.7320    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  3  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 35 36  2  0
 33 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19065

> <plate>
PLATE 008

> <well>
O9

> <supplier_cmpd_name>
Roblitinib

> <ctcr_id>
12560

> <supplier_cmpd_id>
T4235

> <smiles>
COCCNc1cc(ncc1C#N)NC(=O)N1CCCc2c1nc(C=O)c(c2)CN1CCN(CC1=O)C

> <pd_targets>
{FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR","Signaling by FGFR4","Downstream signaling of activated FGFR4","FRS-mediated FGFR4 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{FGF401,Roblitinib,1708971-55-4,1708971554,FGF-401,UNII-M64JF6WMSA,UNIIM64JF6WMSA,M64JF6WMSA,NVP-FGF401,NVPFGF401,"Roblitinib (INN)","Roblitinib; FGF-401","Roblitinib; FGF401",NVP-FGF-401,GTPL9768,CHE
MBL3908979,"FGF 401 (WHO-DD)","FGF 401 (WHODD)",SCHEMBL16668840,"FGF 401",BDBM209325,AMY39077,BCP25143,EX-A1341,EXA1341,Example,T4235}

> <pdid>
PD076559

> <targets>
{FGFR4,FGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{118036971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -1.2973    2.2519    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1939    3.0097    0.0000 C   0  0
   -6.4914    3.7623    0.0000 C   0  0
   -6.4883    5.2623    0.0000 C   0  0
   -5.1878    6.0096    0.0000 C   0  0
   -3.8903    5.2570    0.0000 C   0  0
   -5.1847    7.5105    0.0000 C   0  0
   -5.1816    9.0105    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6913   -4.0797    0.0000 C   0  0
    1.6952   -5.1942    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  3  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24  2  1  0
 24 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19066

> <plate>
PLATE 008

> <well>
O10

> <supplier_cmpd_name>
E7820

> <ctcr_id>
12561

> <supplier_cmpd_id>
T4435

> <smiles>
Cc1ccc(NS(=O)(=O)c2cccc(c2)C#N)c2[nH]cc(C#N)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{E7820,289483-69-8,289483698,E-7820,"E 7820",3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide,3cyanoN(3cyano4methyl1Hindol7yl)benzenesulfonamide,UNII-TVH5K7949N,UNIITVH5K7949N,N-(3-cyano-4
-methyl-1H-indol-7-yl)-3-cyanobenzene-sulfonamide,N(3cyano4methyl1Hindol7yl)3cyanobenzenesulfonamide,TVH5K7949N,NSC-719239,NSC719239,N-(3-cyano-4-methyl-1H-indol-7-yl)-3-cyanobenzenesulfo,N(3cyano4met
hyl1Hindol7yl)3cyanobenzenesulfo,T4435}

> <pdid>
PD058607

> <targets>
{integrin a2,Integrin}

> <classes>
{Cytoskeletal Signaling,Cytoskeleton}

> <pubchem_cids>
{196970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 N   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 C   0  0
   -3.9083   -6.7463    0.0000 C   0  0
   -3.9055   -5.2465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19067

> <plate>
PLATE 008

> <well>
O11

> <supplier_cmpd_name>
PD-166866

> <ctcr_id>
12562

> <supplier_cmpd_id>
T3492

> <smiles>
COc1cc(OC)cc(c1)-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C

> <pd_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type V RTKs: FGF (fibroblast
 growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","GPCR downstream signalling","Signaling by FGFR in disease","G alp
ha (q) signalling events","Signaling by FGFR1 in disease","Gastrin-CREB signalling pathway via PKC and MAPK","FGFR1 mutant receptor activation","EGFR Transactivation by Gastrin","Signaling by activate
d point mutants of FGFR1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D16686,192705-79-6,192705796,PD-166866,PD166866,"PD 166866",UNII-NA856793UT,UNIINA856793UT,CHEMBL299763,NA856793UT,"6-arylpyrido(2,3-d)pyrimidine deriv. 25","6arylpyrido(2,3d)pyrimidine deriv. 25","P
D-166866 (PD166866)","PD166866 (PD166866)",BDBM3443,SCHEMBL1248489,DTXSID20416144,CHEBI:156259,HMS3263L17,BCP20054,EX-A1324,EXA1324,ZINC1546258,Tox2,T3492}

> <pdid>
PD015690

> <targets>
{FGFR,FGFR1}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{5328127}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -7.7433    0.3919    0.0000 C   0  0
   -8.6194   -0.8266    0.0000 C   0  0
  -10.1067   -0.8193    0.0000 C   0  0
  -10.5602   -2.2491    0.0000 C   0  0
   -9.3406   -3.1223    0.0000 C   0  0
   -8.1332   -2.2322    0.0000 O   0  0
   -9.3301   -4.6230    0.0000 C   0  0
  -10.5595   -5.4737    0.0000 C   0  0
  -10.4362   -6.9686    0.0000 C   0  0
   -9.0799   -7.6093    0.0000 C   0  0
   -7.8470   -6.7551    0.0000 C   0  0
   -7.9703   -5.2601    0.0000 C   0  0
   -8.9535   -9.1048    0.0000 C   0  0
   -7.5963   -9.7436    0.0000 O   0  0
  -10.1850   -9.9612    0.0000 O   0  0
   -5.4979   -1.0529    0.0000 S   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -2.9076   -1.7290    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  1  0
 28  8  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19068

> <plate>
PLATE 008

> <well>
O12

> <supplier_cmpd_name>
Leukadherin-1

> <ctcr_id>
12563

> <supplier_cmpd_id>
T3638

> <smiles>
c1ccc(cc1)CN1C(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/SC1=S

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EUKADHERIN,Leukadherin-1,Leukadherin1,344897-95-6,344897956,"Leukadherin 1",LA1,"Rhodanine-furan analogue 14","Rhodaninefuran analogue 14",SCHEMBL46211,BDBM8427,C22H26Cl2N2O11,SCHEMBL18301010,AOB4116
,SYN5137,BCP18444,EX-A2398,EXA2398,s8306,STL372026,ZINC14946053,AKOS024458420,CCG-268900,CCG268900,CS-5911,CS5911,NCGC00263554-08,NCGC0026355408,T3638}

> <pdid>
PD056679

> <targets>
{CD11b/CD18}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{5342077}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19069

> <plate>
PLATE 008

> <well>
O13

> <supplier_cmpd_name>
Formononetin

> <ctcr_id>
2240

> <supplier_cmpd_id>
T0724

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{HSD17B10,TP53,CYP1B1,IL2,CYP3A4,MAOB,NA,SMN1,KDM4E,CYP2C19,MAPT,ALDH1A1,HPGD,MAOA,CYP2D6,LEF,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Secreted protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,Eraser,Protease,"Cytochrome P450 family 1","Cytochr
ome P450 family 3","Methyl-lysine/arginine binding protein","Lysine demethylase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Cytochrome P450 family 1B","Cytochrome P450 family 3A","Tudo
r domain","Jumonji domain-containing","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 1B1","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome
 P450 2D6","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Catecholamine turnover","Chromatin modifying enzymes","Eicosanoid turnover","CYP1 family","CYP3 family","1.14.11.- Histone demethylases","CYP2 family: drug metabolising sub
set","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of RNA","Neuronal System",Disease,"Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Biological oxidations","R
NA Polymerase II Transcription","Metabolism of lipids","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Infectious disease","Branched-chain amino acid catabolism","G1/S DNA Dama
ge Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Neurotransmitter receptors and 
postsynaptic signal transmission","Uptake and actions of bacterial toxins","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX
1","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Uptake and function of anthrax toxins","p53-Dependent G1 DNA
 Damage Response","Endogenous sterols","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes
 by MAOA and MAOB",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Stabilization of p53","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of 
AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADH1C,SLC5A2}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{485-72-3,485723,"Biochanin B",Formononetol,7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(4methoxyphenyl)4Hchromen4one,7-Hydroxy-4'-methoxyisoflavone,7Hydroxy4'methoxyisoflavone,7-hydroxy-3
-(4-methoxyphenyl)chromen-4-one,7hydroxy3(4methoxyphenyl)chromen4one,"4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-","4H1Benzopyran4one, 7hydroxy3(4methoxyphenyl)",4'-O-methyldaidz,4'Omethylda
idz,T0724,102007,Formononetin,FORMONONETIN}

> <pdid>
PD002254

> <targets>
{Apoptosis,FGFR}

> <classes>
{phytoestrogen,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280378}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6573   -5.8949    0.0000 C   0  0
    1.9437   -6.2115    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 13  1  1
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 21  1  0
 27 28  1  6
 27 29  1  0
 29 17  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34  8  1  0
 34 16  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19070

> <plate>
PLATE 008

> <well>
O14

> <supplier_cmpd_name>
Fluocinonide

> <ctcr_id>
3591

> <supplier_cmpd_id>
T6502

> <smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <pd_targets>
{HIF1A,NR3C1,PGR,SMO}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Nuclear receptor","Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled family GPCR)","Nuclear
 hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Organelle biogenesis and maintenance","Cellular responses to stress","RNA Polymerase II Transcription","Cilium Assembly","C
ellular response to hypoxia","Generic Transcription Pathway","Cargo trafficking to the periciliary membrane","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated t
ranscription","BBSome-mediated cargo-targeting to cilium","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1,SERPINA6,SMO}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001092,Spectrum001092,Spectrum-001092,"Spectrum 001092",Spectrum2_001035,Spectrum2001035,Spectrum2-001035,"Spectrum2 001035",Spectrum3_000432,Spectrum3000432,Spectrum3-000432,"Spectrum3 0004
32",Spectrum4_000555,Spectrum4000555,Spectrum4-000555,"Spectrum4 000555",Spectrum5_000714,Spectrum5000714,Spectrum5-000714,"Spectrum5 000714",BSPBio_002044,BSPBio002044,BSPBio-002044,"BSPBio 002044",K
BioGR_001249,KBioGR001249,KBioGR-001249,"KBioGR 001249",KBioSS_001572,KBioSS001572,KBioSS-001572,"KBioSS 001572",SPECTRUM1500303,SPBio_001249,SPBio001249,SPBio-001249,"SPBio 001249",CHEMBL3039305,SCHE
MBL13072509,KBio2_001572,KBio2001572,KBio2-001572,"KBio2 001572",KBio2_004140,KBio2004140,KBio2-004140,"KBio2 004140",KBio2_006708,KBio2006708,KBio2-006708,"KBio2 006708",KBio3_001264,KBio3001264,KBio
3-001264,"KBio3 001264",HMS19,1500303,FLUOCINONIDE}

> <pdid>
PD003197

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6710662}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 N   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -9.0937   -0.7554    0.0000 O   0  0
   -7.7912   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  7  1  0
 18 19  2  0
 19  4  1  0
 13 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19071

> <plate>
PLATE 008

> <well>
O15

> <supplier_cmpd_name>
Amlexanox

> <ctcr_id>
533

> <supplier_cmpd_id>
T1639

> <smiles>
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(O)=O

> <pd_targets>
{KDM4E,PYK,RORC,TBK1,IKBKE,GAA,PKM,RAB9A,ALD,NPC1,GPR35,ABCC4,PDE4A,PDE4B,PDE4C,PDE4D,S100A12,S100A13,IL3,FGF1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Secreted protein",Eraser,Transferase,"Nuclear receptor",Kinase,Hydrolase,"Family A G protein-coupled receptor","P
rimary active transporter",Phosphodiesterase,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Phosphodiest
erase 4","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Other protein kinase group","Carboxylic acid receptor","ABCC subfamily","Phosphodiesterase 4A","Nuclear hormone rec
eptor subfamily 1 group F member 3","Other protein kinase IKK family","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","3.2.1.- Glycosidases","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers",
"G protein-coupled receptors","ATP-binding cassette transporter family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Receptor kinases","SLC65 NPC-type cholesterol transporters
","Orphan and other 7TM receptors","ABCC subfamily","Other protein kinases","Class A Orphans","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,Metabolism,"Signal Transduction","Transport of small molecules",Hemostasis,"RNA Polymerase II Transcription","Innate Immune System","Diseases
 of metabolism","Metabolism of carbohydrates","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR","Platelet activation","signaling and aggregation",
"Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Toll-like Receptor Cascades","Diseases of carbohydrate metabolism","Glucose metaboli
sm","Rho GTPase cycle","Plasma lipoprotein clearance","GPCR ligand binding","Response to elevated platelet cytosolic Ca2+","Signaling by FGFR in disease","Transcriptional regulation by RUNX3","Toll Li
ke Receptor 4 (TLR4) Cascade","Glycogen storage diseases",Glycolysis,"RHOBTB GTPase Cycle","LDL clearance","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Toll Like Receptor 5 (TLR5) 
Cascade","Transcriptional regulation by RUNX1","Signaling by FGFR3 in disease","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","Glycogen storage disease type II (
GAA)","RHOBTB3 ATPase cycle","MyD88 cascade initiated on plasma membrane","RUNX1 regulates transcription of genes involved in interleukin signaling","Signaling by FGFR3 point mutants in cancer","TRIF(
TICAM1)-mediated TLR4 signaling","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FGFR3 mutant receptor activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Sign
aling by activated point mutants of FGFR3"}

> <broad_targets>
{FGF1,IL3,PDE4A,PDE4B,PDE4C,PDE4D,S100A12,S100A13}

> <broad_moa>
{"histamine receptor modulator"}

> <synonyms>
{amlexanox,68302-57-8,68302578,Amoxanox,Aphthasol,"2-Amino-7-isopropyl-5-oxo-5H-chromeno(2,3-b)pyridine-3-carboxylic acid","2Amino7isopropyl5oxo5Hchromeno(2,3b)pyridine3carboxylic acid",Amlenanox,"Aml
exanoxum (Latin)",AA-673,AA673,"Amlexanoxo (Spanish)",Amlexanoxo,Amlexanoxum,"CHX 3673","AA 673",CHX-3673,CHX3673,UNII-BRL1C2459K,UNIIBRL1C2459K,2,T1639,SAM001246669,Amlexanox,CPD000466352}

> <pdid>
PD001296

> <targets>
{"Immunology & Inflammation related",IKK}

> <classes>
{NF-ºB}

> <pubchem_cids>
{2161}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19072

> <plate>
PLATE 008

> <well>
O16

> <supplier_cmpd_name>
Betamethasone

> <ctcr_id>
2180

> <supplier_cmpd_id>
T1652

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{betamethasone,378-44-9,378449,Betadexamethasone,Flubenisolone,Betamethazone,Rinderon,Visubeta,Betacorlan,Betacortril,Betamamallet,Betametasone,Betapredol,Betasolon,Betnelan,Betsolan,Celestene,Methazo
n,Becort,Bedifos,Cidoten,beta-Methasone,betaMethasone,Desacort-,Desacort,Prestw-362,Betamethasone}

> <pdid>
PD002388

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9782}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -1.3553   -2.5513    0.0000 C   0  0
   -0.4775   -3.7676    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 N   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -3.8515    0.8135    0.0000 N   0  0
   -4.9659    1.8188    0.0000 C   0  0
   -4.6522    3.2856    0.0000 O   0  0
   -6.3940    1.3573    0.0000 C   0  0
   -7.5092    2.3604    0.0000 C   0  0
   -8.9356    1.8962    0.0000 C   0  0
   -9.2468    0.4288    0.0000 C   0  0
   -8.1316   -0.5743    0.0000 C   0  0
   -6.7052   -0.1101    0.0000 C   0  0
  -10.6739   -0.0356    0.0000 N   0  0
  -11.7908    0.9658    0.0000 C   0  0
  -13.2164    0.4993    0.0000 C   0  0
  -13.5252   -0.9685    0.0000 N   0  0
  -14.9509   -1.4350    0.0000 C   0  0
  -12.4085   -1.9699    0.0000 C   0  0
  -10.9828   -1.5035    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2853   -6.2028    0.0000 C   0  0
    2.1669   -7.4164    0.0000 C   0  0
    3.6587   -7.2596    0.0000 C   0  0
    4.2689   -5.8893    0.0000 C   0  0
    3.3872   -4.6758    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 11 28  1  0
 28  8  2  0
 28 29  1  0
 29  6  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19073

> <plate>
PLATE 008

> <well>
O17

> <supplier_cmpd_name>
Danusertib

> <ctcr_id>
1335

> <supplier_cmpd_id>
T2094

> <smiles>
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5

> <pd_targets>
{AURKC,AURKA,AURKB,LCK,SLK,ABL1,FGFR1,FLT4,KDR,CDK2,FLT3,PLK1,NTRK1,RET,KIT,CAMK2G,MARK3,CAMK2B,MARK2,FLT1,EPHA2,NTRK2,SYK,FES,MAP4K2,ALK,PLK4,NTRK3,PRKAA1,PRKCD,LRRK2,EGFR,PTK6,ITK,PRKD3,FGFR3,CAMK2D
,CLK4,CLK2,CSF1R,BRSK1,PRKD2,FRK,MAP4K4,PHKG2,LIMK1,JAK2,DAPK3,PAK4,JAK3,TSSK1B,BTK,FYN,MAP4K5,DCLK1,STK3,SRC,ACVR1,CDK7,FER,LTK,TNK2,TAOK1,CDK5,ROS1,PTK2,MST1R,SRMS,LYN,BLK,MELK,PKN2,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase
 Src family","STE protein kinase STE20 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Tyros
ine protein kinase PDGFR family","Other protein kinase PLK family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","STE protein kinase SLK subfamily","CMGC protein kinase CDC
2 subfamily","CAMK protein kinase group","TKL protein kinase group","AGC protein kinase group","CAMK protein kinase CAMK2 family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Eph family
","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","AGC protein kinase PKC family","TKL protein kinase LRRK family","Tyrosine protein kinase E
GFR family","Tyrosine protein kinase Tec family","CAMK protein kinase PKD family","CMGC protein kinase CLK family","CAMK protein kinase PHk family","TKL protein kinase LISK family","Tyrosine protein k
inase JakA family","CAMK protein kinase DAPK family","CAMK protein kinase TSSK family","CAMK protein kinase DCAMK1 family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ack family","Ty
rosine protein kinase Sev family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Met family","AGC protein kinase PKN family","CAMK protein kinase MARK subfamily","STE protein kinase KHS
 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase BRSK subfamily","STE protein kinase MSN subfam
ily","TKL protein kinase LIMK subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase MST subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK7 subf
amily","STE protein kinase TAO subfamily","CMGC protein kinase CDK5 subfamily","Tyrosine protein kinase Srm","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Other protein kinases","TK: Tyrosine kinase","STE20 family","Cyclin-dependent kinase (CDK) family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","Receptor tyros
ine kinases (RTKs)","CDK1 subfamily","Polo-like kinase (PLK) family","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial g
rowth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET","CAMK: Calcium/calmodulin-dependent protein
 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK2 family","CAMK-like (CAMKL) family","Protein kinase C (PKC) family","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","CLK family","P
hosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","Testis specific kinase (TSSK) family","DCAMKL family","Protein kinase N (PKN) family","MARK subfamily","KHS subfamily","AMPK 
subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","BRSK subfamily","MSN subfamily","LIM domain kinase (LISK) family","PAKB subfamily","MST subfamily","Receptor serine/threonine k
inase (RSTK) family","CDK7 subfamily","TAO subfamily","CDK5 subfamily","MELK subfamily","Type XIII RTKs: Ephrin receptor family","Syk family","Fer family","Type XIX RTKs: Leukocyte tyrosine kinase (LT
K) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","LIMK subfamily","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","Ack family","Ty
pe XVII RTKs: ROS receptors","Fak family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Diseases of signal transduction by
 growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Nervous system development","Generic Transcription Pathway","M Phase","HIV Infection","Leishmania infection","
Signaling by FGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Signaling by NTRKs","Axon guidance","Signaling by KIT in disease","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Host Interactions of HIV factors","Parasite infection","Signaling by FGFR1 in disease","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Insulin 
receptor signalling cascade","G2/M Transition","Signaling by NTRK1 (TRKA)","RET signaling","Drug resistance of KIT mutants","Regulation of TP53 Activity","Mitotic Anaphase","The role of Nef in HIV-1 r
eplication and disease pathogenesis","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","VEGFR2 mediated cell proliferation","IRS-media
ted signalling","Centrosome maturation","Signalling to ERKs","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Signaling by activated point mutants of FGFR1","Regulation of TP53 Expression and Degrad
ation","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Regulation of TP53 D
egradation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Neuronal System","Immune System",Metabolism,"Cellular responses to external stimuli","Programmed Cell Death","Transmissio
n across Chemical Synapses","Intracellular signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Signaling by GPCR","Adaptive Immune System","Metabolism of lipids","Cellular re
sponses to stress","Metabolism of carbohydrates",Apoptosis,"Cytokine Signaling in Immune system","Signaling by Hippo","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal tra
nsmission","Oncogenic MAPK signaling","DAG and IP3 signaling","Signaling by PTK6","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","TCR signaling","Sphingolipid metabolism","PIP3 ac
tivates AKT signaling","Cellular Senescence","Glycogen metabolism","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Interleukins","Signaling by SCF-KIT","Signaling by MST1
","RHO GTPase Effectors","Regulation of mitotic cell cycle","Activation of NMDA receptors and postsynaptic events","Signaling by RAS mutants","EPH-Ephrin signaling","Leishmania parasite growth and sur
vival","Semaphorin interactions","Signaling by NTRK3 (TRKC)","CaM pathway","PTK6 promotes HIF1A stabilization","G alpha (q) signalling events","G1 Phase","Generation of second messenger molecules","Sp
hingolipid de novo biosynthesis","Signaling by FGFR3 in disease","Transcriptional Regulation by VENTX","PTEN Regulation","Oxidative Stress Induced Senescence","Glycogen breakdown (glycogenolysis)","Ca
spase activation via Dependence Receptors in the absence of ligand","Signaling by ROBO receptors","Interleukin-2 family signaling","HIV Life Cycle","PTK6 Down-Regulation","Transcriptional regulation b
y RUNX1","RHO GTPases activate PKNs","APC/C-mediated degradation of cell cycle proteins","Post NMDA receptor activation events","Signaling downstream of RAS mutants","EPHA-mediated growth cone collaps
e","Activation of TRKA receptors","Anti-inflammatory response favouring Leishmania parasite infection","CRMPs in Sema3A signaling","Activated NTRK3 signals through PI3K","Calmodulin induced events","G
astrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","Signaling by FGFR3 point mutants in cancer","Regulation of PTEN stability and activity","Sema4D in semaphorin signa
ling","Activation of RAC1","Interleukin-15 signaling","Late Phase of HIV Life Cycle","RUNX1 regulates transcription of genes involved in BCR signaling","Activation of APC/C and APC/C:Cdc20 mediated de
gradation of mitotic proteins","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivati
on by Gastrin","FGFR3 mutant receptor activation","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","APC/C:Cd
c20 mediated degradation of mitotic proteins","Ras activation upon Ca2+ influx through NMDA receptor","Signaling by activated point mutants of FGFR3","p38MAPK events","HIV Transcription Elongation","A
PC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of C
yclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA739358(DANUSERTIB,CHEMBL1981047,Kinome_3738,Kinome3738,Kinome-3738,"Kinome 3738",ACMC-20c501,ACMC20c501,SCHEMBL2685432,HMS3244O13,HMS3244O14,HMS3244P13,HMS3654A04,BDBM50466807,AKOS015851423,NCGC003
89696-01,NCGC0038969601,AK468661,DB-014747,DB014747,FT-0665468,FT0665468,136M937,T2094,S1107,Danusertib,PHA-739358(Danusertib),"Danusertib (PHA-739358)"}

> <pdid>
PD011133

> <targets>
{"Aurora | FGFR | Src-bcr-Abl","Aurora Kinase",c-RET,FGFR,Bcr-Abl}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{21874004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 C   0  0
    5.7932    0.3704    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19074

> <plate>
PLATE 008

> <well>
O18

> <supplier_cmpd_name>
Corticosterone

> <ctcr_id>
737

> <supplier_cmpd_id>
T0948L

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <pd_targets>
{NR3C1,NFKB1,HIF1A,THPO,SIGMAR1,SHBG,SERPINA6,AR,NR3C2,CYP3A4,HSD17B10,NS1,SLC22A2,MTOR,SLC22A1,SLCO1A1,SLC22A3,BLM,LMNA,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Unclassified protein","Membrane receptor","Secreted protein",Enzyme,Transporter,"Other nuclear protein","Nuclear receptor","Cytochrome P450",Oxidored
uctase,"Electrochemical transporter",Kinase,"Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Nuclear hormone receptor subfamily 
3 group C","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear h
ormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Atypical protein ki
nase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Sigma receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Steroid hormone rec
eptors","CYP3 family","SLC22 family of organic cation and anion transporters",Atypical,"3C. 3-Ketosteroid receptors","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Hemostasis,Disease,Metabolism,"Metabolism of proteins","Transport of small molecules","DNA Repair","Cell Cyc
le","Neuronal System","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Platelet activation","signaling and aggregation","Infectious disease","Met
abolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","DNA Double-Strand Break Repair",Mitotic,"Transmission a
cross Chemical Synapses","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Metabolism of steroid
s",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Homology
 Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","FOXO-mediated transcription","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Metabolism of steroid hormones","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DH
A-derived SPMs","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Interleukin-1 signaling","Glucocorticoid biosynthesis",
"RUNX2 regulates bone development","SUMOylation of intracellular receptors","Biosynthesis of maresins","Organic cation transport","Regulation of TP53 Activity","HDR through Homologous Recombination (H
RR)","Mitotic Anaphase","Post NMDA receptor activation events","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","Regulation
 of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degradation","Presyna
ptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSD11B1,NCOA1,NR3C2}

> <broad_moa>
{"mineralocorticoid receptor agonist"}

> <synonyms>
{RESTW43,CORTICOSTERONE,50-22-6,50226,17-Deoxycortisol,17Deoxycortisol,"Reichstein's substance H","Kendall's compound B",Corticosteron,"11beta,21-Dihydroxyprogesterone","11beta,21Dihydroxyprogesterone
","Compound B","Reichstein's B","(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione","(11beta)11,21Dihydroxypregn4ene3,20dione",11-Hydroxycorticoaldosteron,11Hydroxycorticoaldosteron,T0948L,SAM001246879,P
restw-432,Corticosterone,CPD000058318}

> <pdid>
PD002785

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   10.3830   -3.0745    0.0000 Na  0  3
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8825   -5.9149    0.0000 N   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    4.9428   -6.5288    0.0000 C   0  0
    3.4741   -6.8338    0.0000 O   0  0
    5.9409   -7.6485    0.0000 O   0  5
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25  4  2  0
 25 20  1  0
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19075

> <plate>
PLATE 008

> <well>
O19

> <supplier_cmpd_name>
SSR128129E

> <ctcr_id>
2091

> <supplier_cmpd_id>
T6082

> <smiles>
[Na+].COc1c(C)c(C(=O)c2ccc(N)c(c2)C(=O)[O-])n3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27105010,SSR128129E,848318-25-2,848318252,"FGFR inhibitor","sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate","sodium 2amino5(1methoxy2methylindolizine3carbonyl)benzoate","sodium 2
-amino-5-((1-methoxy-2-methylindolizin-3-yl)carbonyl)benzoate","sodium 2amino5((1methoxy2methylindolizin3yl)carbonyl)benzoate",SSR,"SSR 128129E",SCHEMBL3954653,CHEBI:73280,C18H15N2O4.Na,T6082,S7167}

> <pdid>

> <targets>
{FGFR}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{68853159}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19076

> <plate>
PLATE 008

> <well>
O20

> <supplier_cmpd_name>
Hydrocortisone

> <ctcr_id>
4963

> <supplier_cmpd_id>
T1614

> <smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <pd_targets>
{SHBG,HIF1A,HSD17B10,CHRM1,NR3C2,NR3C1,SERPINA6,ARHGAP35,NFKB1,MAPT,CYP3A4,ANXA1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Ion channel",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450","Other ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3",Annexin,"Cysteine protease CA clan","Monoam
ine receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protease C1A family","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 2"
,"Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 family","3C. 3-Ketosteroid recep
tors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Cellula
r responses to stress","Metabolism of amino acids and derivatives","Signaling by GPCR","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Nervous syste
m development","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular response to hypoxia","Branched-chain amino acid catabolism","GPCR ligand binding",SUMOylation,"Ge
neric Transcription Pathway","Metabolism of steroids","Axon guidance","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proreso
lving mediators (SPMs)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated tra
nscription","Metabolism of steroid hormones","Semaphorin interactions","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Amine
 ligand-binding receptors","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Glucocorticoid biosynthesis","Sema4D in semaphorin
 signaling","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Peptide ligand-binding receptors","Muscarinic acetylcholine receptors","Sema4D mediated inhibit
ion of cell attachment and migration","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Formyl peptide receptors bind formyl p
eptides and many other ligands"}

> <broad_targets>
{ANXA1,NOS2,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001538,SR05000001538,Spectrum_001283,Spectrum001283,Spectrum-001283,"Spectrum 001283",Spectrum2_000312,Spectrum2000312,Spectrum2-000312,"Spectrum2 000312",Spectrum3_001244,Spectrum3001244,Spe
ctrum3-001244,"Spectrum3 001244",Spectrum4_001812,Spectrum4001812,Spectrum4-001812,"Spectrum4 001812",Spectrum5_000543,Spectrum5000543,Spectrum5-000543,"Spectrum5 000543",BSPBio_002748,BSPBio002748,BS
PBio-002748,"BSPBio 002748",KBioGR_002448,KBioGR002448,KBioGR-002448,"KBioGR 002448",KBioSS_001763,KBioSS001763,KBioSS-001763,"KBioSS 001763",SPECTRUM300024,DivK1c_000472,DivK1c000472,DivK1c-000472,"D
ivK1c 000472",SPBio_000304,SPBio000304,SPBio-000304,"SPBio 000304",SCHEMBL1688689,HMS501H14,KBio1_000472,KBio1000472,KBio1-000472,"KBio1 000472",KBio2_001763,KBio2001763,KBio2-001763,"KBio2 001763",KB
io2_,KBio2,KBio2-,300024,HYDROCORTISONE}

> <pdid>
PD002049

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{glucocorticoid,antiinflammatory,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320346}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 N   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
  -11.7024    3.7156    0.0000 N   0  0
  -11.7126    5.2156    0.0000 C   0  0
  -12.9973    2.9568    0.0000 C   0  0
  -12.9871    1.4568    0.0000 O   0  0
  -14.3024    3.6979    0.0000 N   0  0
  -15.5972    2.9391    0.0000 C   0  0
  -16.9027    3.6780    0.0000 C   0  0
  -16.9155    5.1779    0.0000 Cl  0  0
  -18.1953    2.9170    0.0000 C   0  0
  -19.5029    3.6536    0.0000 O   0  0
  -20.7944    2.8907    0.0000 C   0  0
  -18.1825    1.4170    0.0000 C   0  0
  -16.8771    0.6781    0.0000 C   0  0
  -16.8675   -0.8227    0.0000 O   0  0
  -18.1612   -1.5819    0.0000 C   0  0
  -15.5845    1.4391    0.0000 C   0  0
  -14.2792    0.7002    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 25  1  0
 35 36  1  0
 12 37  1  0
 37 38  2  0
 38  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19077

> <plate>
PLATE 008

> <well>
O21

> <supplier_cmpd_name>
Infigratinib

> <ctcr_id>
6221

> <supplier_cmpd_id>
T1975

> <smiles>
CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2

> <pd_targets>
{FYN,LCK,KDR,ABL1,FGFR4,LYN,YES1,FGFR2,FGFR3,JAK2,KIT,FGFR1,BMX,TYK2,NTRK2,INSR,SRC,RET,MET,TEK,MST1R,ROS1,SMO,SYK,EPHB1,FLT1,FLT4,ALK,PDGFRA,FLT3,BRAF}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor","Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase group","TKL protein kinase group","Tyro
sine protein kinase Src family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","Tyrosine protei
n kinase PDGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Trk family","Tyrosine protein kinase InsR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met
 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Eph family","TKL protein kinase STKR family","TKL prote
in kinase RAF family","Tyrosine protein kinase SrcA","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor kinases","Class Frizzled GPCRs","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Rece
ptor tyrosine kinases (RTKs)","RAF family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor fam
ily","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type VII RTKs: Neurotrophin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XI
V RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVII RTKs: ROS receptors","Syk family","Type XIII RTKs: Ephrin re
ceptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle",Metabolism,"Immune System","Developmental Biology","Organelle biogenesis and maintenance","Infectious disease","Signaling by Receptor Tyrosine Kinases","Dis
eases of signal transduction by growth factor receptors and second messengers",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Nerv
ous system development","MAPK family signaling cascades","Cilium Assembly","HIV Infection","Signaling by VEGF","Leishmania infection","Signaling by FGFR","Signaling by FGFR in disease","Mitotic G1 pha
se and G1/S transition","Signaling by KIT in disease","Phospholipid metabolism","Interferon Signaling","Signaling by NTRKs","PIP3 activates AKT signaling","Axon guidance","MAPK1/MAPK3 signaling","Sign
aling by MST1","Cargo trafficking to the periciliary membrane","Signaling by PDGFR in disease","Signaling by Insulin receptor","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Parasite infec
tion","Signaling by FGFR4","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","G1 Phase","Drug resistance of KIT mutants","Signaling by FGFR1 in 
disease","PI Metabolism","Interferon alpha/beta signaling","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","RET signaling","Semaphorin interactions","RAF/MAP kinase cascade",
"BBSome-mediated cargo-targeting to cilium","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Drug resistance of PDGFR mutants","Insulin receptor signalling cascade","The role of Nef in HIV-
1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Downstream signaling of activated FGFR4","Anti-inflammatory response favouring Leishmania parasi
te infection","FGFR2 mutant receptor activation","Signaling by FGFR3 point mutants in cancer","Cyclin D associated events in G1","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","S
ynthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","Activation of TRKA receptors",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Sema4D in semaphorin signa
ling","EPHB-mediated forward signaling","VEGF binds to VEGFR leading to receptor dimerization","Imatinib-resistant PDGFR mutants","IRS-mediated signalling","Nef and signal transduction","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","FRS-mediated FGFR4 signaling","FCGR3A-mediated IL10 synthesis","Activated point mutan
ts of FGFR2","FGFR3 mutant receptor activation","Signaling by activated point mutants of FGFR1","NGF-independant TRKA activation","Signalling to RAS","Sema4D mediated inhibition of cell attachment and
 migration","PI3K Cascade","Prolonged ERK activation events","Nef Mediated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","p38MAPK events","ARMS-mediated activation"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FGFR4,KDR}

> <broad_moa>
{"FGFR inhibitor"}

> <synonyms>
{"GJ398 (NVPBGJ398",NVP-BGJ398,NVPBGJ398,Infigratinib,872511-34-7,872511347,BGJ398,BGJ-398,"BGJ 398","BGJ398 (NVP-BGJ398)","BGJ398 (NVPBGJ398)",UNII-A4055ME1VK,UNIIA4055ME1VK,"Infigratinib free base",
MVP-BGJ398,MVPBGJ398,A4055ME1VK,CHEBI:63451,"872511-34-7 (free base)","872511347 (free base)",C26H31Cl2N7O3,CHEMBL1834657,"Infigratinib (INN)",T1975,S2183}

> <pdid>
PD003222

> <targets>
{FGFR,Apoptosis}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{53235510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19078

> <plate>
PLATE 008

> <well>
O22

> <supplier_cmpd_name>
Prednisolone

> <ctcr_id>
6578

> <supplier_cmpd_id>
T1560

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{NR3C1,AR,NR3C2,ADAM17,GPBAR1,PGR,SERPINA6,ABCB11,FABP1,IL6,GLUL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Auxiliary transport protein","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Primary active transp
orter","Fatty acid binding protein family",Ligase,"Nuclear hormone receptor subfamily 3","Metallo protease","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor s
ubfamily 3 group C","Metallo protease MAM clan","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamil
y 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Metallo protease M12B subfamily","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","ATP-binding cassette transporter family","Fatty acid-bin
ding proteins","Steroid hormone receptors","MA: Metallo (M) Peptidases","Bile acid receptor","ABCB subfamily","3C. 3-Ketosteroid receptors","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Disease,Metabolism,"Neuronal System","RNA Polymerase II Transcription","Post-translational protein modification","Infectious disease","Metab
olism of lipids","Transmission across Chemical Synapses","Generic Transcription Pathway",SUMOylation,"Leishmania infection","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Neur
otransmitter uptake and metabolism In glial cells","FOXO-mediated transcription","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survi
val","Metabolism of steroid hormones","Bile acid and bile salt metabolism","PPARA activates gene expression","Astrocytic Glutamate-Glutamine Uptake And Metabolism","FOXO-mediated transcription of oxid
ative stress","metabolic and neuronal genes","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Glucocort
icoid biosynthesis","Synthesis of bile acids and bile salts","RUNX2 regulates osteoblast differentiation","CD163 mediating an anti-inflammatory response","ADORA2B mediated anti-inflammatory cytokines 
production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1,NR3C2,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW27,prednisolone,50-24-8,50248,Metacortandralone,Hydroretrocortine,Predonine,Delta-Cortef,DeltaCortef,Deltacortril,Meticortelone,Deltahydrocortisone,Prenolone,Hydroretrocortin,PRDL,Deltacortenol,
Hydrodeltalone,Hydrodeltisone,Codelcortone,Cortalone,Cotogesic,Decapred,SAM002264639,Prestw-274,CPD000718761,Prednisolone}

> <pdid>
PD001791

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5755}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    1.2820   -8.2493    0.0000 C   0  0
   -0.0203   -8.9953    0.0000 C   0  0
   -1.3226   -9.7412    0.0000 C   0  0
   -2.6203   -8.9871    0.0000 N   0  0
   -3.9230   -9.7307    0.0000 C   0  0
   -5.2184   -8.9744    0.0000 C   0  0
   -5.2111   -7.4744    0.0000 O   0  0
   -3.9084   -6.7308    0.0000 C   0  0
   -2.6131   -7.4871    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    6.4780   -8.2700    0.0000 N   0  0
    7.7832   -7.5290    0.0000 C   0  0
    9.0772   -8.2876    0.0000 C   0  0
    6.4707   -9.7708    0.0000 C   0  0  1  0  0  0
    7.7645  -10.5298    0.0000 C   0  0
    7.7541  -12.0298    0.0000 C   0  0
    6.4500  -12.7708    0.0000 C   0  0  2  0  0  0
    6.4365  -14.2716    0.0000 N   0  0
    5.1305  -15.0111    0.0000 C   0  0
    5.1171  -16.5119    0.0000 C   0  0
    3.8111  -17.2514    0.0000 O   0  0
    3.7976  -18.7514    0.0000 C   0  0
    7.7290  -15.0328    0.0000 C   0  0
    5.1561  -12.0118    0.0000 C   0  0
    5.1665  -10.5119    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    6.4893   -5.2669    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 16 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 28  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 40  1  0
 34 41  1  0
 41 42  1  0
 42 31  1  0
 27 43  2  0
 43 14  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19079

> <plate>
PLATE 008

> <well>
P3

> <supplier_cmpd_name>
EPZ011989

> <ctcr_id>
12564

> <supplier_cmpd_id>
T2435

> <smiles>
O=C(NCc1c(C)cc(C)[nH]c1=O)c1cc(C#CCN2CCOCC2)cc(N(CC)[C@H]2CC[C@H](N(CCOC)C)CC2)c1C

> <pd_targets>
{EZH2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction","Intracellular signaling by second messengers","PIP3 activates AKT signaling","PTEN Regulation","Regulation of PTEN gene transcription"}

> <broad_targets>
{EZH2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{EPZ011989,1598383-40-4,1598383404,EPZ-011989,EPZ011969,GTPL9273,CHEMBL3672841,SCHEMBL15647410,SCHEMBL15700498,SCHEMBL16460838,AOB87382,BCP15987,EX-A1583,EXA1583,NSC795999,NSC809099,AKOS026750484,AKOS
027339815,ZINC207506284,ZINC253497322,CS-4592,CS4592,"EPZ 011989",NSC-79,NSC79,T2435}

> <pdid>
PD013051

> <targets>
{EZH2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{73670548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19080

> <plate>
PLATE 008

> <well>
P4

> <supplier_cmpd_name>
VU 0361737

> <ctcr_id>
2497

> <supplier_cmpd_id>
T6726

> <smiles>
COc1cc(NC(=O)c2ccccn2)ccc1Cl

> <pd_targets>
{GRM4,GRM2,GRM1,GRM8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","G alpha (q) signalling events"}

> <broad_targets>
{GRM4}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{1161205-04-4,1161205044,"VU 0361737",VU0361737,N-(4-chloro-3-methoxyphenyl)picolinamide,N(4chloro3methoxyphenyl)picolinamide,N-(4-CHLORO-3-METHOXYPHENYL)-2-PYRIDINECARBOXAMIDE,N(4CHLORO3METHOXYPHENYL
)2PYRIDINECARBOXAMIDE,N-(4-chloro-3-methoxyphenyl)pyridine-2-carboxamide,N(4chloro3methoxyphenyl)pyridine2carboxamide,C13H11ClN2O2,CHEMBL562551,2-Pyridinecarboxamide,2Pyridinecarboxamide,N-(4-chloro-3
-methox,N(4chloro3methox,T6726,S2892}

> <pdid>
PD010247

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{44191096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 N   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5766  -10.5006    0.0000 N   0  0
    1.2805   -9.7438    0.0000 C   0  0
   -0.1265  -10.1481    0.0000 C   0  0
   -0.5046   -8.6965    0.0000 O   0  0
    0.9469   -8.3184    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  6  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19081

> <plate>
PLATE 008

> <well>
P5

> <supplier_cmpd_name>
EPZ015666

> <ctcr_id>
12565

> <supplier_cmpd_id>
T6076

> <smiles>
O[C@@H](CN1Cc2c(CC1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1

> <pd_targets>
{PRMT5,WDR77}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{PRMT5}

> <broad_moa>
{"protein arginine N-methyltransferase inhibitor"}

> <synonyms>
{SCHEMBL16220833,BDBM394693,"US10307413, Compound 336","US10307413, Compound 367",ZINC220110667,T6076,EPZ015666}

> <pdid>
PD013061

> <targets>
{PRMT5}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{117685810}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.4651   -1.0010    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 N   0  0
   -3.8994    0.7522    0.0000 N   0  3
   -5.1974    1.5041    0.0000 O   0  0
   -3.9011   -0.2478    0.0000 O   0  5
   -1.2991    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23  4  1  0
M  CHG  2  15   1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19082

> <plate>
PLATE 008

> <well>
P6

> <supplier_cmpd_name>
NBQX disodium salt

> <ctcr_id>
12566

> <supplier_cmpd_id>
T4113

> <smiles>
c1cc2c3c(cc(c2c(c1)S(=O)(=O)N)[N+](=O)[O-])[nH]c(=O)c(=O)[nH]3

> <pd_targets>
{GRIA2,GRIA3,KMT2A,MEN1,GRIA4,GRIA1,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TDP1,RECQL,MAPT,KDM4E,ALOX15,ALD,GLA,HSD17B10,CYP2C19,THRB,FFP,LEF,ALDH1A1,HPGD,AMPC,P
YK,BLM,PKM,CYP1A2,GRM6}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Ligand-gated ion channel",Reader,Hydrolase,Eraser,Oxidoreductase,"Cytochrome P450","N
uclear receptor",Transferase,Protease,"Family C G protein-coupled receptor","Ionotropic glutamate receptor",Bromodomain,"Lysine demethylase","Cytochrome P450 family 2","Nuclear hormone receptor subfam
ily 1","Metallo protease","Cytochrome P450 family 1","Small molecule receptor (family C GPCR)","AMPA receptor","Kainate receptor","NMDA receptor","Jumonji domain-containing","Cytochrome P450 family 2C
","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAE clan","Cytochrome P450 family 1A","Neurotransmitter receptor (family C GPCR)","Cytochrome P450 2C19","Nuclear hormone receptor su
bfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 1A1","Metabotropic glutamate receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases","G protein-c
oupled receptors","Ionotropic glutamate receptors","1.14.11.- Histone demethylases",Lipoxygenases,"CYP2 family: drug metabolising subset","1A. Thyroid hormone receptors","Prostaglandin synthases","2.1
.1.43 Histone methyltransferases (HMTs)","CYP1 family","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","DNA Repair",Metabolism,"Metabolism of proteins",Disease,"Gene expression (Transcription)","Signal Transduction","Transmission across Chemical Synapses","DNA Double-Strand Break Rep
air","Metabolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","Biological oxidations","Infectious disease","RNA Polymerase II Transcription","Metabo
lism of carbohydrates","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPM
s)","Sphingolipid metabolism","Asparagine N-linked glycosylation","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"Uptake and actions of bacterial toxins"
,"Homology Directed Repair","Generic Transcription Pathway","Glucose metabolism","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Glutamate binding","activation of 
AMPA receptors and synaptic plasticity","Activation of kainate receptors upon glutamate binding","Biosynthesis of DPA-derived SPMs","Glycosphingolipid metabolism","Transport to the Golgi and subsequen
t modification","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1",Glycolysis,"G alpha (i) signalling events","Post NMDA receptor activation events",
"Trafficking of AMPA receptors","Ionotropic activity of kainate receptors","Biosynthesis of DPAn-3 SPMs","ER to Golgi Anterograde Transport",Xenobiotics,"SUMOylation of intracellular receptors","Biosy
nthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Long-term potentiation","Traffickin
g of GluR2-containing AMPA receptors","Activation of Ca-permeable Kainate Receptor","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentra
tion in the ER","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4,GRIK1,GRIN1,GRIN2A,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{nbqx,118876-58-7,118876587,"FG 9202","2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline","2,3Dioxo6nitro7sulfamoylbenzo(f)quinoxaline","2,3-Dihydroxy-6-nitro-7-sulfamoyl-benzo(f)quinoxaline","2,3Dihyd
roxy6nitro7sulfamoylbenzo(f)quinoxaline","NBQX (free form)","6-Nitro-7-sulfamoylbenzo(f)quinoxaline-2,3-dione","6Nitro7sulfamoylbenzo(f)quinoxaline2,3dione",CHEMBL222519,CHEBI:31073,1188,T4113,"NBQX d
isodium salt"}

> <pdid>
PD022011

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3272524}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    2.5766  -10.5006    0.0000 N   0  0
    1.2805   -9.7438    0.0000 C   0  0
   -0.1265  -10.1481    0.0000 C   0  0
   -0.5046   -8.6965    0.0000 C   0  0
    0.9469   -8.3184    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 22 28  2  0
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19083

> <plate>
PLATE 008

> <well>
P7

> <supplier_cmpd_name>
GSK591

> <ctcr_id>
12567

> <supplier_cmpd_id>
T6853

> <smiles>
O=C(NC[C@H](O)CN1Cc2ccccc2CC1)c1ccnc(NC2CCC2)c1

> <pd_targets>
{PRMT5}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EPZ015866,1616391-87-7,1616391877,GSK591,GSK3203591,GTPL8954,CHEMBL4542380,SCHEMBL16220740,BDBM178085,EX-A1117,EXA1117,MFCD30187524,s8111,AKOS030526610,ZINC521836465,CCG-268410,CCG268410,CS-5643,CS56
43,EPZ-015866,SB19131,NCGC00483168-01,NCGC0048316801,AS-74824,AS74824,"GSK591, >=97 (HPLC)",HY-100235,HY100235,A14374,T6853}

> <pdid>
PD000038

> <targets>
{PRMT5}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{117072552}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3115   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.5589   -6.8900    0.0000 C   0  0
    0.8661   -6.4217    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19084

> <plate>
PLATE 008

> <well>
P8

> <supplier_cmpd_name>
JNJ-42153605

> <ctcr_id>
12568

> <supplier_cmpd_id>
T3451

> <smiles>
c12c(c(ccn1c(nn2)CC1CC1)N1CCC(CC1)c1ccccc1)C(F)(F)F

> <pd_targets>
{CYP2C9,GRM2,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family C G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)","Cytochrome P450 family 2C","Neurotransmitter r
eceptor (family C GPCR)","Cytochrome P450 2C9","Metabotropic glutamate receptor","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","Metabotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (i) signalling events",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ4215360,JNJ-42153605,JNJ42153605,1254977-87-1,1254977871,"JNJ 42153605",CHEMBL2179319,SCHEMBL748143,GTPL6317,BCP28688,EX-A1446,EXA1446,BDBM50399088,ZINC79017198,CS-6317,CS6317,BS-14841,BS14841,HY-1
8162,HY18162,S6618,A14330,T3451}

> <pdid>
PD050638

> <targets>
{"mGluR2 PAM"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{49765871}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2059    5.9987    0.0000 C   0  0
   -5.2090    7.4996    0.0000 C   0  0
   -6.5099    8.2481    0.0000 C   0  0
   -6.5130    9.7489    0.0000 N   0  0
   -7.7265   10.6087    0.0000 C   0  0
   -7.2630   12.0353    0.0000 C   0  0
   -5.7630   12.0354    0.0000 C   0  0
   -5.2994   10.6088    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 N   0  0
   -6.5492   -0.8815    0.0000 C   0  0
   -7.5511   -1.9978    0.0000 C   0  0
   -6.7990   -3.2957    0.0000 C   0  0
   -5.3323   -2.9815    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24  8  1  0
 24 25  2  0
 25  3  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19085

> <plate>
PLATE 008

> <well>
P9

> <supplier_cmpd_name>
UNC0379

> <ctcr_id>
12569

> <supplier_cmpd_id>
T1841

> <smiles>
COc1c(OC)cc2c(NCCCCCN3CCCC3)nc(nc2c1)N1CCCC1

> <pd_targets>
{KMT5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","SET domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNC0379,1620401-82-2,1620401822,UNC-0379,CHEMBL3318285,"UNC 0379",C23H35N5O2,CS-3345,CS3345,HY-12335,HY12335,SCHEMBL22568439,AOB6365,EX-A461,EXA461,SYN5081,BCP10429,3362AH,BDBM50051117,MFCD28167817,s
7570,ZINC98214604,AKOS025404942,"UNC 0379;UNC-0379","UNC 0379;UNC0379",CCG-268809,CCG268809,SB19349,NCGC003841,T1841}

> <pdid>
PD012985

> <targets>
{SETD8}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{78357767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  5
    5.2000   -1.5000    0.0000 N   0  0
   10.2999    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  1
M  CHG  2   9  -1  11   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19086

> <plate>
PLATE 008

> <well>
P10

> <supplier_cmpd_name>
L-Glutamic acid monosodium salt

> <ctcr_id>
11377

> <supplier_cmpd_id>
T6871

> <smiles>
C(CC(=O)O)[C@@H](C(=O)[O-])N.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MONOSODIUM GLUTAMATE",142-47-2,142472,"Sodium glutamate","Sodium L-glutamate","Sodium Lglutamate","L-Glutamic acid, monosodium salt","LGlutamic acid, monosodium salt","Monosodium L-glutamate","Monos
odium Lglutamate","L-Glutamic acid sodium salt","LGlutamic acid sodium salt","Glutamic acid, sodium salt",Ajinomoto,Glutacyl,Glutavene,"L(+) Sodium",T6871,"L-Glutamic acid monosodium salt"}

> <pdid>

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{23672308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    5.1887   -6.0105    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0130    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
 11 21  1  0
 21 22  1  0
 21 23  2  0
 23  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19087

> <plate>
PLATE 008

> <well>
P11

> <supplier_cmpd_name>
SGC2085

> <ctcr_id>
12570

> <supplier_cmpd_id>
T7089

> <smiles>
C[C@H](N)C(=O)NCc2ccc(Oc1cc(C)cc(C)c1)c(C)c2

> <pd_targets>
{CARM1,PRMT6}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","TP53 Regulates Transcri
ption of Cell Cycle Genes","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SGC2085,1821908-48-8,1821908488,"SGC2085 free base",SGC-2085,"(S)-2-amino-N-(4-(3,5-dimethylphenoxy)-3-methylbenzyl)propanamide","(S)2aminoN(4(3,5dimethylphenoxy)3methylbenzyl)propanamide","1821908-4
8-8 (free base)","1821908488 (free base)",GTPL9259,CHEMBL4557267,EX-A1451,EXA1451,s8340,AKOS032944956,ZINC237403093,CCG-267605,CCG267605,CS-6152,CS6152,"compound 27 (PMI",T7089}

> <pdid>
PD048245

> <targets>
{Coactivator Associated Arginine Methyltransferase 1 (CARM1),Histone Methyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{121231417}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0976    3.7432    0.0000 Cl  0  0
   -9.0975    0.7432    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  2  0
  7  9  1  0
  4 10  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 15 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19088

> <plate>
PLATE 008

> <well>
P12

> <supplier_cmpd_name>
Lu AF21934

> <ctcr_id>
12571

> <supplier_cmpd_id>
T3539

> <smiles>
C1CC[C@@H]([C@@H](C1)C(=O)N)C(=O)Nc1cc(c(cc1)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lu AF21934",1445605-23-1,1445605231,"(1S,2R)-N1-(3,4-dichlorophenyl)cyclohexane-1,2-dicarboxamide","(1S,2R)N1(3,4dichlorophenyl)cyclohexane1,2dicarboxamide",SCHEMBL18037189,EX-A2416,EXA2416,MFCD2257
6450,ZINC95616968,AKOS030629539,AM80972,CS-6483,CS6483,HY-100366,HY100366,(1R,2S)-2-N-(3,2S)2N(3,4-dichlorophenyl)cyclohexane-1,4dichlorophenyl)cyclohexane1,2-dicarboxamide,2dicarboxamide,T3539}

> <pdid>
PD063818

> <targets>
{mGluR4}

> <classes>
{Neuroscience}

> <pubchem_cids>
{66553157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.4293   -9.7955    0.0000 C   0  0
    5.9293   -9.8007    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.9707   -8.3673    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19089

> <plate>
PLATE 008

> <well>
P13

> <supplier_cmpd_name>
SGC707

> <ctcr_id>
12572

> <supplier_cmpd_id>
T3084

> <smiles>
C1CCN(C1)C(=O)CNC(=O)Nc1cc2c(cc1)cncc2

> <pd_targets>
{PRMT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Chromatin organization","Chromatin modifying enzymes","RMTs methylate histone arginines"}

> <broad_targets>
{PRMT3}

> <broad_moa>
{"protein arginine N-methyltransferase inhibitor"}

> <synonyms>
{SGC707,1687736-54-4,1687736544,SGC-707,"SGC 707",CHEMBL4072005,N-6-Isoquinolinyl-N'-(2-oxo-2-(1-pyrrolidinyl)ethyl)-urea,N6IsoquinolinylN'(2oxo2(1pyrrolidinyl)ethyl)urea,1-Isoquinolin-6-Yl-3-(2-Oxo-2
-(Pyrrolidin-1-Yl)ethyl)urea,1Isoquinolin6Yl3(2Oxo2(Pyrrolidin1Yl)ethyl)urea,"Urea, N-6-isoquinolinyl-N'-(2-oxo-2-(1-pyrrolidinyl)ethyl)-","Urea, N6isoquinolinylN'(2oxo2(1pyrrolidinyl)ethyl)",1-isoqui
nolin-6-yl,1isoquinolin6yl,T3084}

> <pdid>
PD000030

> <targets>
{PRMT3,PRMT3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{90642938}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5997   -3.0012    0.0000 C   0  0
    3.8988   -3.7512    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8976   -0.7500    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    3.8982   -2.2498    0.0000 C   0  0
    1.3009   -3.7516    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  1 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19090

> <plate>
PLATE 008

> <well>
P14

> <supplier_cmpd_name>
(RS)-MCPG

> <ctcr_id>
12573

> <supplier_cmpd_id>
T3479

> <smiles>
C(=O)(C(N)(c1ccc(cc1)C(=O)O)C)O

> <pd_targets>
{GRM1,GRM2,LMNA,FFP,BLM,TDP1,NFO,TSHR,KMT2A,MEN1,CYP3A4,GRM5,GRM7,GRM3}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family C G protein-coupled receptor",Transferase,Hydrolase,"Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","M
etabotropic glutamate receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Cytochrome P450","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Glycoho
rmone receptor","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors",Enzymes,"Cytochrome P450","Glycoprotein hormone receptors","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","DNA Repair","Signaling by GPCR",Mitotic,"DNA Double-Strand Break Repair","GPCR downstream signalling","M Phase","Homology Directed Repair","Nonhomologous End-Joini
ng (NHEJ)","G alpha (q) signalling events","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaph
ase","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase o
f homologous DNA pairing and strand exchange",Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Leishma
nia parasite growth and survival","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory
 cytokines production","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RS)MCP,(RS)-MCPG,(RS)MCPG,146669-29-6,146669296,alpha-Mcpg,alphaMcpg,"4-(1-amino-1-carboxyethyl)benzoic acid","4(1amino1carboxyethyl)benzoic acid",alpha-Methyl-4-carboxyphenylglycine,alphaMethyl4carb
oxyphenylglycine,(+/-)-alpha-Methyl-4-carboxyphenylglycine,(+/)alphaMethyl4carboxyphenylglycine,"(R,S)-MCPG","(R,S)MCPG","Benzeneacetic acid, alpha-amino-4-carboxy-alpha-methyl-","Benzeneacetic acid, 
alphaamino4carboxyalphamethyl",CHEMBL299683,(+/-)-alp,(+/)alp,T3479}

> <pdid>
PD015055

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1222}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6272    0.0000 N   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
   10.7532   -1.3150    0.0000 C   0  0
   11.2144    0.1125    0.0000 C   0  0
   12.6811    0.4269    0.0000 C   0  0
   13.6867   -0.6861    0.0000 C   0  0
   13.2257   -2.1135    0.0000 C   0  0
   11.7590   -2.4279    0.0000 C   0  0
   11.2978   -3.8560    0.0000 C   0  0
    9.8316   -4.1729    0.0000 C   0  0
    9.3728   -5.6010    0.0000 C   0  0
   10.3802   -6.7124    0.0000 C   0  0
   11.8464   -6.3956    0.0000 C   0  0
   12.3052   -4.9675    0.0000 C   0  0
   12.8544   -7.5076    0.0000 C   0  0
   13.8618   -8.6189    0.0000 N   0  0
    7.9065   -5.9210    0.0000 C   0  0
    6.8971   -4.8114    0.0000 O   0  0
    7.4495   -7.3506    0.0000 N   0  0
    5.9832   -7.6705    0.0000 C   0  0
    5.5262   -9.1001    0.0000 C   0  0
    4.0599   -9.4201    0.0000 C   0  0
    3.6030  -10.8496    0.0000 N   0  0
    2.1862  -11.3021    0.0000 C   0  0
    2.1964  -12.8020    0.0000 C   0  0
    3.6261  -13.2558    0.0000 C   0  0
    4.4995  -12.0363    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  3  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19091

> <plate>
PLATE 008

> <well>
P15

> <supplier_cmpd_name>
LLY-507

> <ctcr_id>
12574

> <supplier_cmpd_id>
T6879

> <smiles>
Cc1cn(c2ccccc12)CCN1CCN(CC1)c1ccccc1c1cc(cc(c1)C#N)C(=O)NCCCN1CCCC1

> <pd_targets>
{SMYD2}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","SET domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LY50,LLY-507,LLY507,1793053-37-8,1793053378,CHEMBL3414623,GTPL8239,SCHEMBL19760400,EX-A899,EXA899,"LLY 507",AMY18779,BCP17114,BDBM50075102,MFCD28902312,s7575,AKOS027470175,ZINC231558920,CCG-270110,CC
G270110,CS-5126,CS5126,NCGC00356417-04,NCGC0035641704,NCGC00356417-06,NCGC0035641706,AC-29059,AC29059,AK547562,HY-19313,HY19313,LLY-5,LLY5,T6879}

> <pdid>
PD000037

> <targets>
{SMYD2}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{91623361}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19092

> <plate>
PLATE 008

> <well>
P16

> <supplier_cmpd_name>
Ampalex

> <ctcr_id>
12575

> <supplier_cmpd_id>
T1884

> <smiles>
O=C(N1CCCCC1)c1cc2nccnc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA2,GRIA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins","Transmission across Chemical Synapses","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent mod
ification","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo c
oncentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{Ampalex,154235-83-3,154235833,piperidin-1-yl(quinoxalin-6-yl)methanone,piperidin1yl(quinoxalin6yl)methanone,CX-516,CX516,1-(quinoxalin-6-ylcarbonyl)piperidine,1(quinoxalin6ylcarbonyl)piperidine,"BDP 
12",BDP-12,BDP12,"CX 516",UNII-Z5QU38B4V9,UNIIZ5QU38B4V9,ABT-224,ABT224,6-(piperidine-1-carbonyl)quinoxaline,6(piperidine1carbonyl)quinoxaline,1-piperidyl(quinoxalin-6-yl)methanone,1piperidyl(quinoxal
in6yl)methanone,CHEMBL13680,T1884}

> <pdid>
PD017479

> <targets>
{AMPA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{148184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1887   -6.0105    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 C   0  0
   -7.7988    1.4819    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    7.6943   -1.5051    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  1
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 17 22  1  0
 10 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19093

> <plate>
PLATE 008

> <well>
P17

> <supplier_cmpd_name>
SGC2085 HCl

> <ctcr_id>
12576

> <supplier_cmpd_id>
T4013

> <smiles>
C(=O)([C@H](C)N)NCc1cc(c(cc1)Oc1cc(cc(c1)C)C)C.Cl

> <pd_targets>
{CARM1,PRMT6}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","TP53 Regulates Transcri
ption of Cell Cycle Genes","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1821908-49-9,1821908499,"SGC2085 HCl",CHEMBL4436627,"1821908-49-9 (HCl)","1821908499 (HCl)",SGC2085.hcl,BCP28941,EX-A4852,EXA4852,BDBM50532859,"SGC-2085; SGC 2085;SGC2085 HCl","SGC2085; SGC 2085;SGC2
085 HCl",T4013}

> <pdid>
PD048245

> <targets>
{"Coactivator Associated Arginine Methyltransferase 1 (CARM1)"}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{124081151}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8982    0.7496    0.0000 C   0  0
   -5.1980    1.4984    0.0000 C   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8988    3.7512    0.0000 O   0  0
   -1.3010    3.7516    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
  1 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19094

> <plate>
PLATE 008

> <well>
P18

> <supplier_cmpd_name>
E4CPG

> <ctcr_id>
12577

> <supplier_cmpd_id>
T3477

> <smiles>
C(=O)(c1ccc(cc1)C(CC)(C(=O)O)N)O

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{E4CPG,170846-89-6,170846896,"4-(1-amino-1-carboxypropyl)benzoic acid","4(1amino1carboxypropyl)benzoic acid",CHEMBL1319138,SCHEMBL13073529,(RS)-?-Ethyl-4-carboxyphenylglycine,(RS)?Ethyl4carboxyphenylg
lycine,AKOS024456332,CS-5703,CS5703,NCGC00024938-02,NCGC0002493802,HY-100372,HY100372,SR-01000597460,SR01000597460,J-010656,J010656,SR-01000597460-1,SR010005974601,T3477}

> <pdid>
PD052596

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3937355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.5949   -0.1019    0.0000 C   0  0
    1.7551   -2.1663    0.0000 C   0  0
    0.7450   -3.2752    0.0000 O   0  0
    3.2212   -2.4872    0.0000 N   0  0
    3.6773   -3.9170    0.0000 C   0  0
    5.1422   -4.2399    0.0000 C   0  0
    5.5951   -5.6698    0.0000 C   0  0
    4.5831   -6.7771    0.0000 C   0  0
    3.1183   -6.4543    0.0000 C   0  0
    2.6653   -5.0243    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  1  1  0
  2 13  1  0
 13  1  1  0
  1 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19096

> <plate>
PLATE 008

> <well>
P20

> <supplier_cmpd_name>
PHCCC

> <ctcr_id>
12579

> <supplier_cmpd_id>
T3464

> <smiles>
C12(C(/C(=N/O)/c3ccccc3O1)C2)C(=O)Nc1ccccc1

> <pd_targets>
{GRM4,GRM5,GRM6,ALDH1A1,GRM1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family C G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Biological oxidations","GPCR downstream signalling","Phase I - Functionalization of compounds","G alpha (i) signalling events","G alpha (q) signa
lling events","Ethanol oxidation"}

> <broad_targets>
{GRM1,GRM4}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{PHCCC,177610-87-6,177610876,179068-02-1,179068021,CHEMBL164770,SCHEMBL12648373,CHEBI:91731,HMS3412A03,HMS3676A03,EX-A2019,EXA2019,MFCD00947860,AKOS024456338,CS-5719,CS5719,NCGC00024947-02,NCGC0002494
702,AS-53727,AS53727,HY-100409,HY100409,SR-01000597465,SR01000597465,SR-01000597465-1,SR010005974651,BRD-A48257147-001-01-9,BRDA48257147001019,T3464}

> <pdid>
PD021870

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5866327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 58  0  0  1  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4933    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7386    0.0000 C   0  0
  -10.3985    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7386    0.0000 C   0  0
   -7.8005    2.9887    0.0000 C   0  0
   -5.2060    2.9941    0.0000 C   0  0
   -3.9095    3.7486    0.0000 O   0  0
   -6.5081    3.7404    0.0000 N   0  0
   -6.5137    5.2412    0.0000 C   0  0  1  0  0  0
   -5.2173    5.9957    0.0000 C   0  0
   -7.8159    5.9876    0.0000 C   0  0
   -8.6801    5.4846    0.0000 O   0  0
   -7.8215    7.4884    0.0000 N   0  0
   -9.1236    8.2347    0.0000 C   0  0  1  0  0  0
  -10.4192    7.4771    0.0000 C   0  0
  -10.4119    5.9763    0.0000 C   0  0
  -11.7068    5.2191    0.0000 C   0  0
   -9.5433    5.4808    0.0000 C   0  0
   -9.1293    9.7355    0.0000 C   0  0
   -7.8329   10.4900    0.0000 O   0  0
  -10.4314   10.4818    0.0000 N   0  0
  -10.4371   11.9826    0.0000 C   0  0  1  0  0  0
  -11.7392   12.7290    0.0000 C   0  0
  -11.7449   14.2298    0.0000 C   0  0
  -13.0470   14.9761    0.0000 C   0  0
  -13.0526   16.4769    0.0000 C   0  0
  -14.3547   17.2232    0.0000 N   0  0
  -14.3604   18.7240    0.0000 C   0  0
  -15.6618   19.4700    0.0000 C   0  0
  -15.6534   16.4710    0.0000 C   0  0
  -16.9540   17.2183    0.0000 C   0  0
   -9.1415   12.7402    0.0000 C   0  0
   -7.8386   11.9970    0.0000 O   0  0
   -9.1488   14.2410    0.0000 N   0  0
   -7.8532   14.9986    0.0000 C   0  0  1  0  0  0
   -6.5511   14.2523    0.0000 C   0  0
   -6.5454   12.7523    0.0000 O   0  0
   -7.8606   16.4994    0.0000 C   0  0
   -9.1635   17.2426    0.0000 O   0  0
   -6.5650   17.2570    0.0000 O   0  0
   -6.5723   18.7570    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 36 46  1  0
 46 47  2  0
 46 48  1  0
 49 48  1  6
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
  8 56  1  0
 56 57  2  0
 57  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19097

> <plate>
PLATE 008

> <well>
P21

> <supplier_cmpd_name>
UNC3866

> <ctcr_id>
12580

> <supplier_cmpd_id>
T4021

> <smiles>
CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(CC)CC)C(=O)N[C@@H](CO)C(=O)OC)cc1

> <pd_targets>
{CBX8,CBX4,CBX7,CDYL2,CBX6,CDY1,CDYL,CBX2}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Reader,Transferase,"Methyl-lysine/arginine binding protein",Chromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 interacts with co-factors whose precise effect on RUNX
1 targets is not known"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNC3866,1872382-47-2,1872382472,UNC-3866,CHEMBL3939958,"UNC 3866","1872382-47-2 (free base)","1872382472 (free base)",EX-A1501,EXA1501,BDBM50194259,s8359,AKOS030632022,ZINC584905786,CCG-270488,CCG270
488,CS-6101,CS6101,"1872382-48-3 (TFA salt)","1872382483 (TFA salt)",BS-16367,BS16367,HY-100832,HY100832,J3.563.155K,A11599,T4021}

> <pdid>
PD039043

> <targets>
{CBX7-H3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{101043861}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19098

> <plate>
PLATE 008

> <well>
P22

> <supplier_cmpd_name>
Farampator

> <ctcr_id>
12581

> <supplier_cmpd_id>
T3957

> <smiles>
O=C(N1CCCCC1)c1cc2nonc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA1,GRIA2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"ionotropic glutamate receptor agonist"}

> <synonyms>
{Farampator,211735-76-1,211735761,CX691,Org-24448,Org24448,"Org 24448",CX-691;Org24448,CX691;Org24448,"CX 691",CX-691,1-(Benzofurazan-5-ylcarbonyl)piperidine,1(Benzofurazan5ylcarbonyl)piperidine,UNII-
7X6P5N8K2L,UNII7X6P5N8K2L,7X6P5N8K2L,"1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine","1(2,1,3Benzoxadiazol5ylcarbonyl)piperidine",2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)meth,3benzoxadiazol5yl(piperi
din1yl)meth,T3957}

> <pdid>
PD057687

> <targets>
{AMPA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4118151}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8985   -2.2508    0.0000 C   0  0
   -5.1983   -3.0013    0.0000 C   0  0
   -5.1983   -4.5013    0.0000 C   0  0
   -6.4973   -5.2513    0.0000 C   0  0
   -7.7964   -4.5013    0.0000 C   0  0
   -7.7964   -3.0013    0.0000 C   0  0
   -6.4973   -2.2513    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19099

> <plate>
PLATE 009

> <well>
A3

> <supplier_cmpd_name>
MPEP hydrochloride

> <ctcr_id>
1135

> <supplier_cmpd_id>
T2497

> <smiles>
Cc1cccc(n1)C#Cc2ccccc2

> <pd_targets>
{THPO,SMN1,TGR,NPC1,AMPC,RAB9A,LMNA,FTL,PMP22,GRM1,GRM5,PYK,RORC,CHRM1,FFP,TP53,CYP3A4,MAOA,GRM4,GRIN2B,KMT2A,MEN1,ALOX15,CYP2C9,ALDH1A1,HPGD,PKM,CYP1A2,CYP2D6,KDM4E,CYP2C19}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Enzyme,Transporter,"Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Reader,Hydrolase,"Family C G protein-coupled receptor
",Transferase,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Ligand-gated ion channel",Eraser,"Methyl-lysine/arginine binding protein","Small molecule recep
tor (family C GPCR)","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Ionotropic glutamate receptor",Bromodomain,"Cytochrome P450 family 2",
"Cytochrome P450 family 1","Lysine demethylase","Tudor domain","Neurotransmitter receptor (family C GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 3
A","NMDA receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Jumonji domain-containing","Metabotropic glutamate receptor","Nuclear hormone receptor subfamily
 1 group F member 3","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Catecholamine turnover","Ligand-gated i
on channels","Eicosanoid turnover","2.7.1.40 Pyruvate kinases","Chromatin modifying enzymes","SLC65 NPC-type cholesterol transporters","Metabotropic glutamate receptors","1F. Retinoic acid-related orp
hans","Acetylcholine receptors (muscarinic)","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","Prostaglandin synthases","CYP1 family","1.14.11.- His
tone demethylases"}

> <pathway_reactome>
{Hemostasis,"Metabolism of RNA","Transport of small molecules","Signal Transduction","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Gene expression (Transcription)",Metabolism,"Neu
ronal System","Platelet activation","signaling and aggregation","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases",Mitotic,"Membrane Tra
fficking","Nervous system development","Signaling by GPCR","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synap
ses","Metabolism of carbohydrates","Platelet Aggregation (Plug Formation)","snRNP Assembly","Plasma lipoprotein clearance","Rho GTPase cycle","M Phase","trans-Golgi Network Vesicle Budding","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","Generic Transcription Pathway","GPCR ligand binding","G1/S DNA Damage Checkpoints","Biosynthesis of specialized pro
resolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","LDL clearance","RHOBTB GTPase Cycle","Mit
otic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","G alpha (q) signalling events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA 
damage checkpoint","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs
","Cytochrome P450 - arranged by substrate type","Ethanol oxidation",Glycolysis,"RHOBTB3 ATPase cycle","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding rec
eptors","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Post NMDA receptor activation events","Biosynthesi
s of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Stabilization of p53","Biosynthesis of maresin-like SPMs","C
REB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or 
N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRM1,GRM4,GRM5}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{MPEP,2-Methyl-6-(phenylethynyl)pyridine,2Methyl6(phenylethynyl)pyridine,96206-92-7,96206927,6-Methyl-2-(phenylethynyl)pyridine,6Methyl2(phenylethynyl)pyridine,2-methyl-6-(2-phenylethynyl)pyridine,2me
thyl6(2phenylethynyl)pyridine,UNII-7VC0YVI27Y,UNII7VC0YVI27Y,"Pyridine, 2-methyl-6-(phenylethynyl)-","Pyridine, 2methyl6(phenylethynyl)",7VC0YVI27Y,CHEMBL66654,CHEBI:64159,2-methyl-6-(phenylethynyl)-p
yridine,2methyl6(phenylethynyl)pyridine,T2497,S2809,"MPEP hydrochloride"}

> <pdid>
PD010561

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3025961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   -3.4595   -4.0717    0.0000 C   0  0
   -2.5817   -5.2880    0.0000 C   0  0
   -1.0885   -5.1368    0.0000 O   0  0
   -0.2102   -6.3538    0.0000 C   0  0
   -0.8251   -7.7220    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8197  -11.3752    0.0000 C   0  0
    2.7014  -12.5888    0.0000 C   0  0
    4.1932  -12.4320    0.0000 C   0  0
    4.8033  -11.0617    0.0000 C   0  0
    3.9217   -9.8482    0.0000 C   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19100

> <plate>
PLATE 009

> <well>
A4

> <supplier_cmpd_name>
Ramipril

> <ctcr_id>
972

> <supplier_cmpd_id>
T1645

> <smiles>
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCC3CC2C(O)=O

> <pd_targets>
{ACE,CYP3A4,ALOX15,KMT2A,MEN1,LMNA}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450",Oxidoreductase,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M2 family","Cytochrome P450 3A
4","Epigenetic regulator","Other nuclear protein",Reader,"Cysteine protease",Bromodomain,"Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","MA: Metallo (M) Peptidases","CYP3 family",Lipoxygenases,"M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Biosynthesis of specialized proresolving mediators (SPMs)","Bi
osynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{Cardace,Pramace,Unipril,Vesdil,Quark,Ramipril-d5,Ramiprild5,1-epi-Ramipril,1epiRamipril,Corpril,"Ramipril Impurity N",SCHEMBL678408,CHEMBL1319316,HMS3372B01,HMS3373I08,HMS3393E04,HMS3655I12,AKOS03022
8639,MCULE-8858912367,MCULE8858912367,NCGC00095902-01,NCGC0009590201,LS-15015,LS15015,DB-016350,DB016350,FT-0630951,FT0630951,FT-0,FT0,T1645,S1793,Ramipril,"Ramipril (Altace)"}

> <pdid>
PD000535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53448502,5038}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -4.6715    4.8039    0.0000 C   0  0
   -6.1242    4.9636    0.0000 C   0  0
   -5.4972    6.2140    0.0000 C   0  0
   -5.1900    3.8983    0.0000 C   0  0
   -6.4614    3.3553    0.0000 C   0  0
   -7.2902    4.4566    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  2  3
 21 17  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19101

> <plate>
PLATE 009

> <well>
A5

> <supplier_cmpd_name>
Cyclothiazide

> <ctcr_id>
5239

> <supplier_cmpd_id>
T4573

> <smiles>
N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C3CC4CC3C=C4)cc1Cl

> <pd_targets>
{GRIA3,THRB,FTL,GRIA1,GRIA4,LMNA,BLM,GRIA2,RECQL,SLC12A3,FXYD2,CA1,CA2,SFRP4,CA13,CA14,CA3,CA4,CA5A,CA5B,CA6,CA7,CA9,PKM}

> <pathway_gtopdb>
{"Ion channel","Transcription factor","Unclassified protein","Other nuclear protein",Enzyme,Transporter,"Ligand-gated ion channel","Nuclear receptor","Electrochemical transporter",Lyase,"Ionotropic gl
utamate receptor","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","AMPA receptor","Nuclear hormone receptor subfamily 1 group A","SLC12 family of cation-coupled chloride tr
ansporters","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Ligand-gated ion channels","Nuclear hormone receptors","SLC superfamily of solute carriers","P-type ATPases","Carbonic anhydrases","Ionotropic glutamate
 receptors","1A. Thyroid hormone receptors","SLC12 family of cation-coupled chloride transporters","P2C P-type ATPases",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins","Vesicle-mediated transport","Cell Cycle","DNA Repair",Disease,"Immune System","Transport of small molecules","Transmission across Chemical Synapses","Post-
translational protein modification","Membrane Trafficking",Mitotic,"DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Infectious disease","Cytokine Signaling in Immune system"
,"O2/CO2 exchange in erythrocytes","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"trans-Golgi Network Vesicle Budding","Asparagine N-linked glycosylation","M Phase","Ho
mology Directed Repair","SLC transporter disorders","SARS-CoV Infections","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Glutamate binding","activation of AMPA r
eceptors and synaptic plasticity","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle Biogenesis","Transport to the Golgi and subsequent modification","Mitotic Metaphase and Anaphase
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Defective SLC12A3 causes Gitelman syndrome (GS)","Potential ther
apeutics for SARS","Interleukin-12 family signaling","Trafficking of AMPA receptors","SUMOylation of intracellular receptors","ER to Golgi Anterograde Transport","Mitotic Anaphase","HDR through Homolo
gous Recombination (HRR)","Post NMDA receptor activation events","Interleukin-12 signaling","Trafficking of GluR2-containing AMPA receptors","Cargo concentration in the ER","Nuclear Envelope (NE) Reas
sembly","Homologous DNA Pairing and Strand Exchange","Long-term potentiation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) 
Reformation","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
{CA2,GRIA1,GRIA2,GRIA3,GRIA4,SLC12A3}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{2259-96-3,2259963,Anhydron,Aquirel,Renazide,Valmiran,Doburil,Fluidil,"Ciclotiazide (DCIT)",Ciclotiazida,Cyclothiazidum,"Ciclotiazida (INN-Spanish)","Ciclotiazida (INNSpanish)","Cyclothiazidum (INN-La
tin)","Cyclothiazidum (INNLatin)","MDi 193",UNII-P71U09G5BW,UNIIP71U09G5BW,CHEMBL61593,P71U09G5BW,Ciclotiaz,T4573,1503263,Cyclothiazide,CYCLOTHIAZIDE}

> <pdid>
PD001015

> <targets>
{}

> <classes>
{diuretic}

> <pubchem_cids>
{2910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
   13.3213   -7.3575    0.0000 Na  0  3
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3217   -3.0628    0.0000 O   0  0
    7.0583   -0.4784    0.0000 O   0  5
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 P   0  0
    3.0337   -7.0896    0.0000 O   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.2445   -9.8362    0.0000 C   0  0
    3.3587  -11.0477    0.0000 C   0  0
    3.9641  -12.4210    0.0000 C   0  0
    3.0783  -13.6325    0.0000 C   0  0
    3.6814  -15.0060    0.0000 C   0  0
    2.7936  -16.2150    0.0000 C   0  0
    1.3026  -16.0507    0.0000 C   0  0
    0.6994  -14.6773    0.0000 C   0  0
    1.5872  -13.4683    0.0000 C   0  0
    6.0170   -7.4133    0.0000 O   0  0
    6.6237   -8.7860    0.0000 C   0  0  1  0  0  0
    5.7403   -9.9993    0.0000 C   0  0
    6.3482  -11.3706    0.0000 C   0  0
    4.7459   -9.8935    0.0000 C   0  0
    8.1157   -8.9479    0.0000 O   0  0
    8.7225  -10.3206    0.0000 C   0  0
    7.8371  -11.5314    0.0000 O   0  0
   10.2145  -10.4824    0.0000 C   0  0
   10.8209  -11.8544    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  3 13  1  1
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19102

> <plate>
PLATE 009

> <well>
A6

> <supplier_cmpd_name>
Fosinopril sodium

> <ctcr_id>
11193

> <supplier_cmpd_id>
T1489

> <smiles>
[Na+].N1([C@@H](C[C@H](C1)C1CCCCC1)C(=O)[O-])C(=O)CP(=O)(CCCCc1ccccc1)O[C@@H](C(C)C)OC(=O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FOSINOPRIL SODIUM",88889-14-9,88889149,"Monopril (TN)","Fosinopril sodium (USP)","Fosinopril sodium (Monopril)",s2095,CCG-270149,CCG270149,"Fosinopril sodium, >=98 (HPLC), powder",D00622,"Fosinopril
 sodium","European Pharmacopoeia (EP) Reference Standard",T1489}

> <pdid>

> <targets>
{ACE}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{23667962}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6306   -2.2444    0.0000 C   0  0
   -3.1225   -2.0886    0.0000 C   0  0
   -1.0201   -3.6145    0.0000 C   0  0
   -2.5117   -3.4583    0.0000 C   0  0
    2.6375    0.8603    0.0000 O   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 P   0  0
    4.6835    4.2632    0.0000 O   0  0
    5.4903    1.7938    0.0000 O   0  0
    5.7996    3.2613    0.0000 O   0  0
   -0.4763   -3.7706    0.0000 N   0  0
    3.3874   -4.6783    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  3 20  1  0
  1 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19103

> <plate>
PLATE 009

> <well>
A7

> <supplier_cmpd_name>
ATPO

> <ctcr_id>
12582

> <supplier_cmpd_id>
T3473

> <smiles>
C(=O)(C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N)O

> <pd_targets>
{GRIK1,GRIA1,GRIA2,GRIA3,GRIA4,BLM}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","Kainate receptor",Enzyme,Protease,"Cysteine protease","AMPA receptor","Cysteine protease CA clan","Cysteine protease C1A fami
ly"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of kainate receptors upon glutamate binding","Ionotropic activi
ty of kainate receptors","Activation of Ca-permeable Kainate Receptor","DNA Repair","Metabolism of proteins","DNA Double-Strand Break Repair","Post-translational protein modification","Homology Direct
ed Repair","Asparagine N-linked glycosylation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glutamate binding","activation of AMPA receptors and synaptic plasticity",
"Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent modification","HDR through Homologous Recombination (HRR)","Trafficking of AMPA receptors","Post NMDA rece
ptor activation events","ER to Golgi Anterograde Transport","Homologous DNA Pairing and Strand Exchange","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo concentration 
in the ER","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ATPO,252930-37-3,252930373,"ATPO (S enantiomer)","2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl)propanoic acid","2amino3(5tertbutyl3(phosphonomethoxy)1,2oxazol4yl)propanoic acid",(S)-A
TPO,(S)ATPO,"ATPO, solid",Lopac0_000092,Lopac0000092,Lopac0-000092,"Lopac0 000092",CHEMBL265301,GTPL4141,SCHEMBL4318475,DTXSID70404915,HMS3260C06,HMS3261F20,Tox21_500092,Tox21500092,Tox21-500092,"Tox2
1 500092",Tox21_500,Tox21500,Tox21-500,"Tox21 500",T3473}

> <pdid>
PD008025

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{4615193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 65  0  0  1  0            999 V2000
    1.7373    1.0031    0.0000 C   0  0
    2.6054    1.4996    0.0000 C   0  0
    2.6110    2.9995    0.0000 C   0  0
    3.9026    0.7446    0.0000 C   0  0  1  0  0  0
    5.2053    1.4898    0.0000 C   0  0
    5.2109    2.9898    0.0000 O   0  5
    6.5018    0.7354    0.0000 O   0  0
    3.8990   -0.7562    0.0000 N   0  0
    5.1972   -1.5092    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7972   -1.5154    0.0000 C   0  0
    9.0990   -0.7685    0.0000 C   0  0
   10.3965   -1.5212    0.0000 C   0  0
    5.1937   -3.0092    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8776   -3.5887    0.0000 O   0  0
   12.8828   -2.0887    0.0000 C   0  0
   11.5854   -1.3342    0.0000 O   0  0
   10.2828   -2.0797    0.0000 C   0  0
    8.9862   -1.3256    0.0000 C   0  0
   14.1854   -1.3433    0.0000 C   0  0  2  0  0  0
   14.1889   -0.3433    0.0000 C   0  0
   15.4828   -2.0978    0.0000 C   0  0
   16.7854   -1.3523    0.0000 C   0  0  2  0  0  0
   16.7937    0.1485    0.0000 N   0  0
   15.4986    0.9069    0.0000 C   0  0
   15.5069    2.4077    0.0000 C   0  0
   14.2118    3.1661    0.0000 C   0  0
   14.2201    4.6669    0.0000 C   0  0
   15.5235    5.4093    0.0000 O   0  5
   12.9257    5.4249    0.0000 O   0  0
   14.1952    0.1645    0.0000 O   0  0
   18.0805   -2.1107    0.0000 C   0  0
   18.0722   -3.6115    0.0000 C   0  0
   19.3655   -4.3714    0.0000 C   0  0
   19.3541   -5.8713    0.0000 C   0  0
   18.0494   -6.6115    0.0000 C   0  0
   18.0380   -8.1122    0.0000 C   0  0
   19.3301   -8.8742    0.0000 C   0  0
   19.3163  -10.3741    0.0000 C   0  0
   18.0104  -11.1121    0.0000 C   0  0
   16.7183  -10.3502    0.0000 C   0  0
   16.7321   -8.8503    0.0000 C   0  0
   16.7561   -5.8516    0.0000 C   0  0
   16.7675   -4.3516    0.0000 C   0  0
   31.9767   -1.3570    0.0000 Na  0  3
   29.4767   -1.3570    0.0000 Na  0  3
   26.9767   -1.3570    0.0000 Na  0  3
   24.4767   -1.3570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 26  1  0
 19 31  1  0
 31 32  2  3
 32 16  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  6
 38 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 43 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 55  1  0
 54 61  1  0
 61 62  2  3
 62 51  1  0
M  CHG  6   6  -1  30  -1  47  -1  63   1  64   1  65   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19104

> <plate>
PLATE 009

> <well>
A8

> <supplier_cmpd_name>
LCZ696

> <ctcr_id>
10897

> <supplier_cmpd_id>
T2318

> <smiles>
CC(C)[C@@H](C([O-])=O)N(C(CCCC)=O)CC1=CC=C(C2=CC=CC=C2C3=NN=N[N-]3)C=C1.O=C(OCC)[C@H](C)C[C@H](NC(CCC([O-])=O)=O)CC4=CC=C(C5=CC=CC=C5)C=C4.[Na+].[Na+].[Na+].O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LCZ696 (Valsarta + sacubitril)",LCZ-696A,LCZ696A,BCP10630,Q6457467,T2318,LCZ696}

> <pdid>

> <targets>
{RAAS}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{24755604}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7089    1.1126    0.0000 C   0  0
    0.5887    2.1101    0.0000 C   0  0
    0.8925    3.5791    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
   -0.2277    4.5766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  1 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19105

> <plate>
PLATE 009

> <well>
A9

> <supplier_cmpd_name>
Ro 67-7476

> <ctcr_id>
12583

> <supplier_cmpd_id>
T3478

> <smiles>
N1([C@@H](CCC1)c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C

> <pd_targets>
{GRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"O 67747","Ro 67-7476","Ro 677476",298690-60-5,298690605,"Pyrrolidine, 2-(4-fluorophenyl)-1-((4-methylphenyl)sulfonyl)-, (2S)-","Pyrrolidine, 2(4fluorophenyl)1((4methylphenyl)sulfonyl), (2S)",Ro-67-7
476,Ro677476,(S)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine,(S)2(4fluorophenyl)1(toluene4sulfonyl)pyrrolidine,(2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine,(2S)2(4fluorophe
nyl)1(4methylphenyl)sulfonylpyrrolidine,SCHEMBL3731910,T3478}

> <pdid>
PD038682

> <targets>
{mGluR1,mGluR}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{32681978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0  2  0  0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5766  -10.5007    0.0000 C   0  0  2  0  0  0
    1.2805   -9.7439    0.0000 C   0  0
   -0.0238  -10.4849    0.0000 C   0  0
   -1.3176   -9.7260    0.0000 C   0  0
   -1.3073   -8.2260    0.0000 C   0  0
   -0.0032   -7.4850    0.0000 C   0  0
    1.2907   -8.2439    0.0000 C   0  0
   -2.6218  -10.4670    0.0000 Cl  0  0
    2.5719  -12.0015    0.0000 O   0  0
    3.8688  -12.7568    0.0000 C   0  0
    3.8641  -14.2576    0.0000 C   0  0
    5.1610  -15.0129    0.0000 N   0  0
    5.1563  -16.5137    0.0000 C   0  0
    3.8547  -17.2593    0.0000 O   0  0
    6.4532  -17.2690    0.0000 O   0  0
    6.4485  -18.7690    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 21 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19106

> <plate>
PLATE 009

> <well>
A10

> <supplier_cmpd_name>
VTP-27999

> <ctcr_id>
11774

> <supplier_cmpd_id>
T3064

> <smiles>
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cc(ccc1)Cl)OCCNC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{REN}

> <broad_moa>
{"renin inhibitor"}

> <synonyms>
{TP2799,VTP-27999,VTP27999,942142-51-0,942142510,UNII-254XY8NV84,UNII254XY8NV84,CHEMBL1276678,254XY8NV84,"VTP 27999",methoxy)ethyl)carbamate,SCHEMBL1160991,DTXSID70583133,BCP10700,EX-A1756,EXA1756,ANW
-64909,ANW64909,BDBM50382334,MFCD20278231,ZINC35328520,AKOS016005345,DB12416,QC-4593,QC4593,NCGC003788,T3064}

> <pdid>
PD056412

> <targets>
{Renin}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{16126898}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 63  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1969   -1.5004    0.0000 S   0  0
   -5.1964   -3.0004    0.0000 O   0  5
   -6.4964   -0.7513    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  0
   -2.5981    3.0008    0.0000 S   0  0
   -3.8974    3.7504    0.0000 O   0  5
   -1.2995    3.7516    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  0
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   22.0931   -3.7566    0.0000 O   0  5
   23.3896   -6.0078    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  0
   19.4856   -9.7539    0.0000 S   0  0
   20.7837  -10.5054    0.0000 O   0  5
   18.1859  -10.5027    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  0
   10.3938   -5.9956    0.0000 C   0  0
   10.3915   -7.4956    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 17  1  0
 23 24  2  0
 24 14  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  8 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 43  1  0
 49 50  2  0
 50 40  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 44 56  1  0
 56 57  1  0
 56 58  2  0
 56 59  2  0
 37 60  1  0
 60 61  1  0
 60 62  2  0
 62 34  1  0
M  CHG  8   1   1   2   1   3   1   4   1  27  -1  31  -1  53  -1  57  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19107

> <plate>
PLATE 009

> <well>
A11

> <supplier_cmpd_name>
Evans blue

> <ctcr_id>
10971

> <supplier_cmpd_id>
T0313

> <smiles>
[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"evans blue",314-13-6,314136,"Direct Blue 53","Azovan Blue","C.I. DIRECT BLUE 53","Evan's Blue","C.I. 23860",Diazobleu,Evablin,"Dye Evans Blue",MFCD00004021,"Geigy-blau 536","Geigyblau 536","C.I. dir
ect blue 53 tetrasodium salt","Diamine Sky Blue FF","Diazol Pure B",T0313,"Evans blue"}

> <pdid>

> <targets>
{vesicular glutamate uptake,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{9409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -2.5826   -7.5048    0.0000 N   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1811   -7.5101    0.0000 O   0  0
   -3.8787   -9.7587    0.0000 C   0  0
   -3.2421  -10.9902    0.0000 C   0  0
   -2.4942   -9.6900    0.0000 C   0  0
   -5.1775  -10.5116    0.0000 C   0  0
   -6.4776   -9.7634    0.0000 O   0  0
   -5.1759  -12.0124    0.0000 N   0  0
   -6.4743  -12.7650    0.0000 C   0  0
   -6.4749  -14.2651    0.0000 C   0  0
   -7.7742  -15.0147    0.0000 C   0  0
   -9.0730  -14.2643    0.0000 C   0  0
   -9.0725  -12.7643    0.0000 C   0  0
   -7.7732  -12.0147    0.0000 C   0  0
   -5.1932   -3.0131    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19108

> <plate>
PLATE 009

> <well>
A12

> <supplier_cmpd_name>
c-Kit-IN-1

> <ctcr_id>
12584

> <supplier_cmpd_id>
T4332

> <smiles>
Cn1cc(cn1)c1nccc(c1)Oc1c(cc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccccc1)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIT,PDGFRA}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{KITIN,1225278-16-9,1225278169,c-Kit-IN-1,cKitIN1,SCHEMBL2450218,CHEMBL4303619,BCP05207,EX-A2047,EXA2047,"DCC 2618;DCC2618",s8721,ZINC68206341,BCP9000592,CCG-269606,CCG269606,CS-1408,CS1408,NCGC003789
74-02,NCGC0037897402,AC-30304,AC30304,AK547117,AS-55990,AS55990,HY-15240,HY15240,W-5946,W5946,Q27076996,T4332}

> <pdid>
PD012615

> <targets>
{c-Kit,c-Met,c-Met/HGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46208890}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   11.6999    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19109

> <plate>
PLATE 009

> <well>
A13

> <supplier_cmpd_name>
Decanoic Acid

> <ctcr_id>
12585

> <supplier_cmpd_id>
T3379

> <smiles>
CCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ECANOIC ACI","Decanoic acid","CAPRIC ACID",334-48-5,334485,"n-Decanoic acid","nDecanoic acid","n-Capric acid","nCapric acid","Decoic acid","Decylic acid","Caprinic acid","n-Decylic acid","nDecylic a
cid","Caprynic acid","n-Decoic acid","nDecoic acid","1-Nonanecarboxylic acid","1Nonanecarboxylic acid","Neo-fat 10","Neofat 10","Hexacid 1095","tert-DECANOIC ACI","tertDECANOIC ACI"}

> <pdid>
PD156167

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{2969}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7896   -6.0102    0.0000 N   0  0
   -7.7875   -7.5111    0.0000 C   0  0
   -9.0839   -8.2657    0.0000 N   0  0
   -9.0786   -9.7657    0.0000 C   0  0
   -7.7770  -10.5111    0.0000 C   0  0
   -6.4806   -9.7566    0.0000 C   0  0
   -6.4858   -8.2566    0.0000 N   0  0
   -5.1783  -10.5025    0.0000 C   0  0
   -5.1706  -12.0025    0.0000 C   0  0
   -3.8677  -12.7459    0.0000 C   0  0
   -2.5725  -11.9893    0.0000 C   0  0
   -2.5801  -10.4893    0.0000 N   0  0
   -3.8830   -9.7459    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 22 36  1  0
 36 37  1  0
 36 38  2  0
 38 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19110

> <plate>
PLATE 009

> <well>
A14

> <supplier_cmpd_name>
JNK-IN-8

> <ctcr_id>
7596

> <supplier_cmpd_id>
T2668

> <smiles>
CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)c(C)c2

> <pd_targets>
{MAPK10,MAPK9,MAPK8,IRAK1,MAP3K19,MAPK6,RIOK2,PIP4K2C,CDKL5,TNFRSF10B,STK17A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","TKL protein kinase group","STE protein kinase group","Atypical protein kinase group","CAMK protein kinase g
roup","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","STE protein kinase STE11 family","Atypical protein kinase RIO family","CMGC protein kinase CDKL family","CAMK protein kinase D
APK family","CMGC protein kinase JNK subfamily","CMGC protein kinase ERK3","Atypical protein kinase RIO2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
Atypical,"Lipid modifying kinases","Tumour necrosis factor (TNF) receptor family","CAMK: Calcium/calmodulin-dependent protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine 
kinase-like","STE20 family","RIO family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Cyclin-dependent kinase-like (CDKL) family","Death-associated kinase (DAPK) family"
,"JNK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","STE20 subfamily","ERK subfamily","RIO2 subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Metabolism of RNA","Gene expression (Transcription)","Innate Immune System","MAPK family signaling cascades","rRNA processing","RNA Polymerase II Transcription"
,"Toll-like Receptor Cascades","MAPK6/MAPK4 signaling","rRNA processing in the nucleus and cytosol","Generic Transcription Pathway","Toll Like Receptor 5 (TLR5) Cascade","Major pathway of rRNA process
ing in the nucleolus and cytosol","Transcriptional Regulation by TP53","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","MA
P kinase activation","Regulation of TP53 Activity through Acetylation","TP53 Regulates Transcription of Death Receptors and Ligands","MAPK targets/ Nuclear events mediated by MAP kinases","activated T
AK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NKIN,JNK-IN-8,JNKIN8,1410880-22-6,1410880226,"JNK Inhibitor XVI",1644498-56-5,1644498565,JNK-IN8,GTPL8058,CHEMBL2216824,SCHEMBL14979761,BDBM86633,DTXSID40720937,CHEBI:124918,BCP09744,EX-A2206,EXA2206
,s4901,ZINC89464842,CCG-269758,CCG269758,CS-0601,CS0601,SB19427,NCGC00386243-05,NCGC0038624305,AC-30624,AC30624,AS-75064,AS75064,HY-13319,HY13319,S4901}

> <pdid>
PD003255

> <targets>
{JNK}

> <classes>
{}

> <pubchem_cids>
{57340686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19111

> <plate>
PLATE 009

> <well>
A15

> <supplier_cmpd_name>
Harmine hydrochloride

> <ctcr_id>
1401

> <supplier_cmpd_id>
T2811

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -7.8019    5.9941    0.0000 N   0  0
   -7.9452    7.4744    0.0000 C   0  0
   -9.4135    7.7810    0.0000 C   0  0
  -10.1588    6.4792    0.0000 N   0  0
   -9.1511    5.3682    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19112

> <plate>
PLATE 009

> <well>
A16

> <supplier_cmpd_name>
ISCK03

> <ctcr_id>
4492

> <supplier_cmpd_id>
T3452

> <smiles>
CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)n3ccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ISCK03,945526-43-2,945526432,ISCK-03,"tert-Butylphenyl imidazolylphenyl sulfonamide","tertButylphenyl imidazolylphenyl sulfonamide",UNII-3028H7W568,UNII3028H7W568,4-tert-butyl-N-(4-imidazol-1-ylpheny
l)benzenesulfonamide,4tertbutylN(4imidazol1ylphenyl)benzenesulfonamide,3028H7W568,Whiteplex-IN,WhiteplexIN,"Stem-Cell Factor/c-Kit Inhibitor, ISCK03","StemCell Factor/cKit Inhibitor, ISCK03","ISCK 03"
,"t-Butylphenyl imidazol","tButylphenyl imidazol",T3452,"EMD 569615",569615}

> <pdid>
PD018629

> <targets>
{"Stem-Cell Factor/c-Kit Inhibitor",ISCK03}

> <classes>
{}

> <pubchem_cids>
{3792751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.1700    0.0900    0.0000 C   0  0
    0.0400   -1.0200    0.0000 C   0  0
   -1.0400   -0.3900    0.0000 C   0  0
   -2.1100   -0.8400    0.0000 C   0  0
   -1.3200    0.0900    0.0000 C   0  0
    0.0000   -0.6200    0.0000 C   0  0
   -1.3200    1.5200    0.0000 C   0  0
    0.0000    2.2400    0.0000 C   0  0
    1.1700    1.5200    0.0000 C   0  0
   -1.0400    1.1000    0.0000 C   0  0
   -2.7075    0.6600    0.0000 N   0  0
   -1.3177   -1.8641    0.0000 C   0  0
    2.4768   -0.6464    0.0000 C   0  0
    4.9300    0.2350    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10  3  1  0
  5 11  1  0
  3 12  1  0
  1 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19113

> <plate>
PLATE 009

> <well>
A17

> <supplier_cmpd_name>
Memantine hydrochloride

> <ctcr_id>
11093

> <supplier_cmpd_id>
T1443

> <smiles>
C12(CC3(CC(C1)(CC(C2)C3)N)C)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"MEMANTINE HYDROCHLORIDE",41100-52-1,41100521,"Memantine HCL","3,5-Dimethyl-1-adamantanamine hydrochloride","3,5Dimethyl1adamantanamine hydrochloride","3,5-dimethyladamantan-1-amine hydrochloride","3
,5dimethyladamantan1amine hydrochloride",Namenda,Akatinol,Axura,"Namenda XR",memantine.HCl,"Memantine (hydrochloride)",1-Ami,1Ami,T1443,"Memantine hydrochloride"}

> <pdid>
PD009581

> <targets>
{AMPA,"NMDA receptor","Kainate receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{181458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   16.9401    2.8542    0.0000 F   0  0
   15.9394    3.9716    0.0000 C   0  0
   16.4072    5.3968    0.0000 F   0  0
   17.4075    4.2793    0.0000 F   0  0
   14.4703    3.6644    0.0000 C   0  0
   14.0021    2.2394    0.0000 C   0  0
   12.5339    1.9323    0.0000 C   0  0
   11.5338    3.0503    0.0000 C   0  0
   10.0641    2.7461    0.0000 C   0  0
    9.0651    3.8661    0.0000 N   0  0
    7.5954    3.5619    0.0000 C   0  0
    6.5954    4.6799    0.0000 N   0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.6590    1.8298    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
   12.0021    4.4754    0.0000 C   0  0
   13.4703    4.7824    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
  8 27  1  0
 27 28  2  0
 28  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19114

> <plate>
PLATE 009

> <well>
A18

> <supplier_cmpd_name>
PLX647

> <ctcr_id>
12586

> <supplier_cmpd_id>
T1925

> <smiles>
FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4c3cccn4)cc2)cc1

> <pd_targets>
{KIT,CSF1R}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Signaling by KIT in disease","Generic T
ranscription Pathway","Drug resistance of KIT mutants","Transcriptional Regulation by VENTX","Dasatinib-resistant KIT mutants"}

> <broad_targets>
{CSF1R,KIT}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{PLX647,873786-09-5,873786095,PLX-647,CHEMBL4224714,C21H17F3N4,4hvs,SCHEMBL1268018,AOB4966,EX-A586,EXA586,SYN5218,BCP15182,3976AH,BDBM50460038,MFCD28100808,ZINC34660430,AKOS026750267,CS-3984,CS3984,NC
GC00371004-04,NCGC0037100404,NCGC00481596-01,NCGC0048159601,AS-16576,AS16576,DA-41001,DA41001,HY-13838,HY13838,FT-0700390,FT0700390,J-690,J690,T1925}

> <pdid>
PD012673

> <targets>
{c-Fms,c-Kit}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11545419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7431    0.0000 F   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19115

> <plate>
PLATE 009

> <well>
A19

> <supplier_cmpd_name>
VU 0357121

> <ctcr_id>
1587

> <supplier_cmpd_id>
T6725

> <smiles>
CCCCOc1ccc(cc1)C(=O)Nc2ccc(F)cc2F

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"VU 0357121",433967-28-3,433967283,"4-butoxy-N-(2,4-difluorophenyl)benzamide","4butoxyN(2,4difluorophenyl)benzamide",VU0357121,CHEMBL2151790,VU-0357121,"Cambridge id 6991768",cc-377,cc377,MLS00601179
3,GTPL6399,DTXSID10367833,EX-A195,EXA195,HMS3656J10,HMS3884B18,BCP04788,ZINC2999928,BDBM50392425,MFCD03243692,s2,T6725,S2795}

> <pdid>
PD010568

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2296132}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 51  0  0  0  0            999 V2000
   14.2691    8.2599    0.0000 C   0  0
   14.2743    6.7599    0.0000 N   0  0
   15.5760    6.0144    0.0000 C   0  0
   15.5812    4.5144    0.0000 C   0  0
   14.2848    3.7598    0.0000 N   0  0
   14.2870    2.2590    0.0000 C   0  0
   12.9888    1.5059    0.0000 C   0  0
   11.6897    2.2559    0.0000 C   0  0
   10.3907    1.5058    0.0000 C   0  0
   10.3906    0.0058    0.0000 C   0  0
    9.0924   -0.7473    0.0000 N   0  0
    9.0946   -2.2481    0.0000 C   0  0
   10.3949   -2.9959    0.0000 O   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    3.8993   -5.2512    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6898   -0.7442    0.0000 C   0  0
   12.9888    0.0059    0.0000 C   0  0
   14.2886   -0.7445    0.0000 C   0  0
   14.2896   -2.2445    0.0000 F   0  0
   15.5874    0.0060    0.0000 F   0  0
   15.5880   -1.4938    0.0000 F   0  0
   12.9831    4.5054    0.0000 C   0  0
   12.9779    6.0054    0.0000 C   0  0
   19.3886    3.0045    0.0000 C   0  0
   19.3886    1.5045    0.0000 S   0  0
   18.0894    0.7549    0.0000 O   0  0
   20.6879    0.7549    0.0000 O   0  0
   19.3886    0.0045    0.0000 O   0  0
   24.4886    3.0045    0.0000 C   0  0
   24.4886    1.5045    0.0000 S   0  0
   23.1893    0.7549    0.0000 O   0  0
   25.7879    0.7549    0.0000 O   0  0
   24.4886    0.0045    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 31 23  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19116

> <plate>
PLATE 009

> <well>
A20

> <supplier_cmpd_name>
GZD824 Dimesylate

> <ctcr_id>
3894

> <supplier_cmpd_id>
T2429

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
{ABL1,CYP2C19,CYP2C9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","Cytochrome P450 family 2C","Tyrosine protein kinase Abl family","Cytochrome P450 2C19","Cytochro
me P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Parasite infection","Cytochrome P450 - arranged by substrate type","
Leishmania phagocytosis",Xenobiotics,"FCGR3A-mediated phagocytosis","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GZD824 Dimesylate",1421783-64-3,1421783643,"GZD-824 Dimesylate",NPJ9AW8AZR,UNII-NPJ9AW8AZR,UNIINPJ9AW8AZR,"GZD824 (Dimesylate)",HQP1351,HQP-1351,"D-824 dimesylate","D824 dimesylate",SCHEMBL14953403,
"GZD 824",HMS3653C17,BCP11025,C29H27F3N6O.2CH4O3S,EX-A1365,EXA1365,2456AH,HY-15666A,HY15666A,AKOS026750482,CCG-,CCG,T2429,S7194,GZD824}

> <pdid>
PD012641

> <targets>
{Bcr-Abl}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71519689}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 O   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  0
    3.7540   -0.1415    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19117

> <plate>
PLATE 009

> <well>
A21

> <supplier_cmpd_name>
3-MATIDA

> <ctcr_id>
12587

> <supplier_cmpd_id>
T3486

> <smiles>
Cc1c(sc(c1)C(=O)O)C(C(=O)O)N

> <pd_targets>
{ALOX15,GRM1,KDM4E,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Family C G protein-coupled receptor",Eraser,"Small molecule receptor (family C GPCR)","Lysine demethylase",
"Neurotransmitter receptor (family C GPCR)","Jumonji domain-containing","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes",Lipoxygenases,"Metabotropic glutamate receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System","Metabolism of lipids","Signaling by GPCR","Transmission across Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR
 downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DPA-derived SPMs","G alpha (q) signalling events","Activation of NMDA receptors and postsynap
tic events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{MATID,3-MATIDA,3MATIDA,518357-51-2,518357512,"5-(amino(carboxy)methyl)-4-methylthiophene-2-carboxylic acid","5(amino(carboxy)methyl)4methylthiophene2carboxylic acid","alpha-amino-5-carboxy-3-methyl-2
-thiopheneacetic acid","alphaamino5carboxy3methyl2thiopheneacetic acid","5-(Amino(carboxy)methyl)-4-methylthiophene-2-carboxylic acid","5(Amino(carboxy)methyl)4methylthiophene2carboxylic acid",SCHEMBL
658044,GTPL3396,CHEMBL1322301,CHEBI:,T3486}

> <pdid>
PD021737

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{10398360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
    7.7042   -1.3402    0.0000 C   0  0
    6.4217   -0.5622    0.0000 O   0  0
    5.1039   -1.2848    0.0000 C   0  0
    5.1305   -2.5962    0.0000 C   0  0
    3.8811   -3.3228    0.0000 C   0  0
    3.8988   -4.6077    0.0000 C   0  0
    2.6671   -5.2545    0.0000 C   0  0
    1.5418   -4.5368    0.0000 N   0  0
    0.2216   -5.2488    0.0000 C   0  0
    1.5595   -3.2520    0.0000 C   0  0
    0.4342   -2.5254    0.0000 C   0  0
   -0.7266   -3.1722    0.0000 C   0  0
   -0.7266   -4.5368    0.0000 C   0  0
   -1.9760   -5.1836    0.0000 C   0  0
   -3.1190   -4.5368    0.0000 C   0  0
   -4.4148   -5.2924    0.0000 O   0  0
   -3.1190   -3.1722    0.0000 C   0  0
   -6.8583   -2.2152    0.0000 O   0  0
   -5.4495   -0.5405    0.0000 C   0  0
   -4.2710   -1.1696    0.0000 C   0  0
   -3.1013   -0.3722    0.0000 C   0  0
   -3.1190    0.9038    0.0000 C   0  0
   -1.9937    1.5772    0.0000 C   0  0
   -1.9937    2.9241    0.0000 C   0  0
   -3.1456    3.6153    0.0000 N   0  0
   -4.4509    2.8762    0.0000 C   0  0
   -3.1456    5.0064    0.0000 C   0  0
   -1.9937    5.6976    0.0000 C   0  0
   -0.8241    5.0064    0.0000 C   0  0
    0.3633    5.6444    0.0000 C   0  0
    1.5418    4.9533    0.0000 C   0  0
    2.8481    5.6952    0.0000 O   0  0
    2.8598    7.1952    0.0000 C   0  0
    1.5418    3.6153    0.0000 C   0  0
    2.8512    2.8786    0.0000 O   0  0
    4.1422    3.6424    0.0000 C   0  0
    0.3633    2.9241    0.0000 C   0  0
    3.1368    1.6481    0.0000 O   0  0
    3.9342   -0.5582    0.0000 C   0  0
    2.7026   -1.2405    0.0000 C   0  0
    2.7026   -2.5962    0.0000 C   0  0
   -0.8241    3.6153    0.0000 C   0  0
   -4.2887    1.5772    0.0000 C   0  0
   -5.4760    0.8595    0.0000 C   0  0
   -1.9760   -2.5076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40 41  1  0
 41  5  2  0
 41 10  1  0
 37 42  2  0
 42 24  1  0
 42 29  1  0
 22 43  1  0
 43 44  2  0
 44 19  1  0
 17 45  2  0
 45 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19118

> <plate>
PLATE 009

> <well>
A22

> <supplier_cmpd_name>
Berbamine dihydrochloride

> <ctcr_id>
5110

> <supplier_cmpd_id>
T2920

> <smiles>
COc1cc2CCN(C)C3Cc4ccc(O)c(Oc5ccc(CC6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4

> <pd_targets>
{LEF,CYP3A4,PDE1A,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HSD17B10,REP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Oxidoreductase,Transferase,"Metallo protease","Cytochrome P450 family 3","Phosphodiestera
se 1","Small molecule receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 3A","Phosphodiesterase 1A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4",
"Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Cyclic nucleotide turnover/signalling","Anti-infective targets","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Viral protein tar
gets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Uptake and actions of 
bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","DAG and IP3 signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Uptake and function of anthrax toxin
s","Biosynthesis of DHA-derived SPMs","CaM pathway","SARS-CoV-2 Infection","Biosynthesis of maresins","Calmodulin induced events","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of mar
esin-like SPMs","Cam-PDE 1 activation","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Methylsepeerine,NMethylsepeerine,Oxycanthine,"6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol","6,6',7Trimethoxy2,2'dimethyloxyacanthan12'ol",NSC645315,NSC93135,NSC-645315,"Vovkin 9",HMS3347D01,N
SC-93135,STL565384,AKOS000277740,MCULE-6327057075,MCULE6327057075,NCI60_015453,NCI60015453,NCI60-015453,"NCI60 015453",ST023295,6,6'7-Trimethoxy-2,6'7Trimethoxy2,2'-dimethyl-Oxya,2'dimethylOxya,T3S080
7,T2920,"NSC 93135",Berbamine,"Berbamine dihydrochloride"}

> <pdid>
PD011264

> <targets>
{Bcr-Abl}

> <classes>
{}

> <pubchem_cids>
{371257}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0  1  0  0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0  2  0  0  0
    7.7980    7.4869    0.0000 C   0  0
    6.4979    8.2351    0.0000 O   0  0
    9.1002    5.2361    0.0000 C   0  0  1  0  0  0
   10.3992    5.9861    0.0000 O   0  0
    9.1002    3.7361    0.0000 C   0  0  2  0  0  0
   10.3992    2.9861    0.0000 N   0  0
    7.8011    2.9861    0.0000 C   0  0  1  0  0  0
    7.8012    1.4861    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 15  1  0
 24 25  1  1
 13 26  1  0
 26  7  1  0
 26 27  1  1
  5 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  3  1  0
 31 32  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19119

> <plate>
PLATE 009

> <well>
B3

> <supplier_cmpd_name>
Tobramycin

> <ctcr_id>
2256

> <supplier_cmpd_id>
T1255

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O

> <pd_targets>
{REV,GAA,RPSL,CASR,FABH,GJB2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor",Hydrolase,"Family C G protein-coupled receptor","Ion receptor (family C GPCR)","Calcium sensing receptor","Unclassified protein"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Calcium-sensing receptor","Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of metabolism","Signaling by GPCR","Diseases of carbohydrate metabolism","GPCR downstream signalling","Glycogen storage diseases","G alpha (i) signalling event
s","Glycogen storage disease type II (GAA)","Vesicle-mediated transport","Membrane Trafficking","Gap junction trafficking and regulation","Gap junction trafficking","Gap junction assembly","Oligomeriz
ation of connexins into connexons"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{tobramycin,32986-56-4,32986564,"Nebramycin 6","3'-Deoxykanamycin B","3'Deoxykanamycin B",Tobramicin,Nebcin,Tobi,Aktob,Tobrex,"Nebramycin factor 6","Tobramycin Base","Tobi Podhaler","Nebramycin VI",Be
thkis,Tobradistin,"TOBRAMYCIN SULFATE","Deoxykanamycin B",NEBRAMYCIN,C18H37,T1255,1500579,Prestw-544,Tobramycin,TOBRAMYCIN}

> <pdid>
PD001728

> <targets>
{}

> <classes>
{"inhibits protein synthesis",antibacterial}

> <pubchem_cids>
{36294}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
   -0.0149   -7.4903    0.0000 C   0  0
    1.2805   -8.2466    0.0000 O   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 S   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 23 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19120

> <plate>
PLATE 009

> <well>
B4

> <supplier_cmpd_name>
Liranaftate

> <ctcr_id>
3045

> <supplier_cmpd_id>
T1497

> <smiles>
COc1cccc(n1)N(C)C(=S)Oc2ccc3CCCCc3c2

> <pd_targets>
{LMNA,RORC,ERG1}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor",Enzyme,"Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor
 subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
3","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{Liranaftate,88678-31-3,88678313,Piritetrate,M-732,M732,UNII-5253IGO5X3,UNII5253IGO5X3,Piritetrate;M-732,Piritetrate;M732,5253IGO5X3,NCGC00164601-01,NCGC0016460101,Liranaftato,Liranaftatum,DSSTox_CID_
26470,DSSToxCID26470,DSSTox-CID-26470,"DSSTox CID 26470",DSSTox_RID_81642,DSSToxRID81642,DSSTox-RID-81642,"DSSTox RID 81642",DSSTox_GSID_46470,DSSToxGSID46470,DSSTox-GSID-46470,"DSSTox GSID 46470","Li
ranaftate (INN)",C18H20N2O2S,"Liranaftatum (INN-Latin)","Liranaftatum (INNLatin)",Lira,T1497,Prestw-1140}

> <pdid>
PD012188

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{3936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 42  0  0  1  0            999 V2000
   14.0990    0.0045    0.0000 O   0  0
   11.5990    0.0045    0.0000 O   0  0
    9.0983   -0.7368    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 N   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -3.9021   -3.7405    0.0000 C   0  0  2  0  0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 17  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  1
 28 30  1  0
 30 11  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  1
 35 36  1  0
 34 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 32  1  0
 41 42  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19121

> <plate>
PLATE 009

> <well>
B5

> <supplier_cmpd_name>
Amikacin

> <ctcr_id>
5520

> <supplier_cmpd_id>
T1013

> <smiles>
O.O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O

> <pd_targets>
{LMNA,RPSL}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{CHEMBL4303360,HMS2096O11,HMS3713O11,CCG-220395,CCG220395,SR-01000722004,SR01000722004,SR-01000722004-2,SR010007220042,T1013,Prestw-395,Amikacin,"Amikacin hydrate"}

> <pdid>
PD010002

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{20848878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3977    0.0159    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   12.9969    0.0208    0.0000 C   0  0
   12.9939    1.5206    0.0000 C   0  0
   11.6937    2.2681    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19122

> <plate>
PLATE 009

> <well>
B6

> <supplier_cmpd_name>
Terbinafine

> <ctcr_id>
4875

> <supplier_cmpd_id>
T6702

> <smiles>
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12

> <pd_targets>
{SQLE,RORC,LMNA,SLC6A2,SIGMAR1,ADRA2A,CYP2D6,ERG1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Transporter,"Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Family A G protein-cou
pled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone recep
tor subfamily 1 group F","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","G protein-coupled receptor
s","Cytochrome P450","1F. Retinoic acid-related orphans","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"Disorders of transmembrane transporters","Inf
ectious disease","Signaling by GPCR","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","M Phase","SLC transporter disorders","SARS-CoV Infections","GPCR ligand binding",
"Phase I - Functionalization of compounds","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes ort
hostatic intolerance (OI)","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SREBF (SREBP)","RUN
X3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"CYP2E1 reactions","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{SQLE}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{Terbinex,"TDT 067","N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine","N,6,6trimethylN(naphthalen1ylmethyl)hept2en4yn1amine","N,6,6-trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-yna
mine","N,6,6trimethylN(1naphthalenylmethyl)1hept2en4ynamine",CHEMBL3183524,HMS3655A06,HMS3744E09,AKOS030228651,MCULE-7200921281,MCULE7200921281,NCGC00159346-05,NCGC0015934605,AK307954,FT-0601,FT0601,T
1411,T6702,S1725,"Terbinafine hydrochloride",Terbinafine}

> <pdid>
PD009684

> <targets>
{Others,Antibiotic,Bacterial,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{5402}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 95 96  0  0  0  0            999 V2000
    2.2847   -3.9278    0.0000 C   0  0
    1.3812   -5.1252    0.0000 N   0  3
   -0.1084   -4.9423    0.0000 C   0  0
   -1.0136   -6.1384    0.0000 C   0  0
   -0.4303   -7.5204    0.0000 O   0  0
   -2.5020   -5.9526    0.0000 C   0  0
   -3.4072   -7.1487    0.0000 O   0  0
   -3.0853   -4.5706    0.0000 C   0  0
   -4.5742   -4.3816    0.0000 C   0  0
   -5.4826   -5.5753    0.0000 O   0  0
   -2.1802   -3.3745    0.0000 O   0  0
   -0.6917   -3.5604    0.0000 C   0  0
    0.2115   -2.3617    0.0000 O   0  0
   -0.3741   -0.9798    0.0000 C   0  0
   -1.8276   -0.6646    0.0000 C   0  0
   -1.9605    0.8295    0.0000 O   0  0
   -0.5805    1.4175    0.0000 C   0  0
   -0.2452    2.8796    0.0000 C   0  0
    0.4052    0.2869    0.0000 C   0  0
    1.2409   -0.9587    0.0000 O   0  0
    1.0191    1.6422    0.0000 C   0  0
    2.5093    1.8132    0.0000 O   0  0
   -2.9513   -1.6555    0.0000 O   0  0
   -4.3741   -1.1778    0.0000 C   0  0
   -4.6748    0.2918    0.0000 C   0  0
   -3.5525    1.2869    0.0000 O   0  0
   -6.0978    0.7663    0.0000 C   0  0
   -6.3984    2.2358    0.0000 O   0  0
   -7.2202   -0.2289    0.0000 C   0  0
   -8.6449    0.2429    0.0000 N   0  0
   -9.7665   -0.7543    0.0000 C   0  0
   -9.4634   -2.2234    0.0000 N   0  0
  -11.1905   -0.2828    0.0000 N   0  3
   -6.9196   -1.6984    0.0000 C   0  0
   -8.0420   -2.6935    0.0000 O   0  0
   -5.4966   -2.1729    0.0000 C   0  0
   -5.1929   -3.6427    0.0000 N   0  0
   -6.3132   -4.6413    0.0000 C   0  0
   -7.7373   -4.1702    0.0000 N   0  0
   -6.0097   -6.1103    0.0000 N   0  3
   18.5747   -3.9278    0.0000 C   0  0
   17.6712   -5.1252    0.0000 N   0  3
   16.1816   -4.9423    0.0000 C   0  0
   15.2764   -6.1384    0.0000 C   0  0
   15.8597   -7.5204    0.0000 O   0  0
   13.7879   -5.9526    0.0000 C   0  0
   12.8828   -7.1487    0.0000 O   0  0
   13.2047   -4.5706    0.0000 C   0  0
   11.7158   -4.3816    0.0000 C   0  0
   10.8074   -5.5753    0.0000 O   0  0
   14.1098   -3.3745    0.0000 O   0  0
   15.5983   -3.5604    0.0000 C   0  0
   16.5015   -2.3617    0.0000 O   0  0
   15.9159   -0.9798    0.0000 C   0  0
   14.4624   -0.6646    0.0000 C   0  0
   14.3295    0.8295    0.0000 O   0  0
   15.7094    1.4175    0.0000 C   0  0
   16.0448    2.8796    0.0000 C   0  0
   16.6952    0.2869    0.0000 C   0  0
   17.5309   -0.9587    0.0000 O   0  0
   17.3090    1.6422    0.0000 C   0  0
   18.7993    1.8132    0.0000 O   0  0
   13.3386   -1.6555    0.0000 O   0  0
   11.9159   -1.1778    0.0000 C   0  0
   11.6152    0.2918    0.0000 C   0  0
   12.7375    1.2869    0.0000 O   0  0
   10.1922    0.7663    0.0000 C   0  0
    9.8916    2.2358    0.0000 O   0  0
    9.0698   -0.2289    0.0000 C   0  0
    7.6450    0.2429    0.0000 N   0  0
    6.5235   -0.7543    0.0000 C   0  0
    6.8266   -2.2234    0.0000 N   0  0
    5.0995   -0.2828    0.0000 N   0  3
    9.3704   -1.6984    0.0000 C   0  0
    8.2480   -2.6935    0.0000 O   0  0
   10.7934   -2.1729    0.0000 C   0  0
   11.0971   -3.6427    0.0000 N   0  0
    9.9768   -4.6413    0.0000 C   0  0
    8.5527   -4.1702    0.0000 N   0  0
   10.2803   -6.1103    0.0000 N   0  3
   22.6887   -0.5740    0.0000 O   0  5
   22.6887   -2.0740    0.0000 S   0  0
   22.6887   -3.5740    0.0000 O   0  5
   21.3894   -2.8236    0.0000 O   0  0
   23.9880   -2.8236    0.0000 O   0  0
   27.7887   -0.5740    0.0000 O   0  5
   27.7887   -2.0740    0.0000 S   0  0
   27.7887   -3.5740    0.0000 O   0  5
   26.4894   -2.8236    0.0000 O   0  0
   29.0879   -2.8236    0.0000 O   0  0
   32.8886   -0.5740    0.0000 O   0  5
   32.8886   -2.0740    0.0000 S   0  0
   32.8886   -3.5740    0.0000 O   0  5
   31.5894   -2.8236    0.0000 O   0  0
   34.1879   -2.8236    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 24  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 54  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 55 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 64  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 82 85  2  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 87 90  2  0
 91 92  1  0
 92 93  1  0
 92 94  2  0
 92 95  2  0
M  CHG  8   2   1  33   1  40   1  42   1  73   1  80   1  81  -1  83  -1
M  CHG  4  86  -1  88  -1  91  -1  93  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19123

> <plate>
PLATE 009

> <well>
B7

> <supplier_cmpd_name>
Streptomycin sulfate

> <ctcr_id>
2495

> <supplier_cmpd_id>
T0060

> <smiles>
C[NH2+]C1C(O)C(O)C(CO)OC1OC2C(OC(C)C2(O)C=O)OC3C(O)C(O)C(NC(N)=[NH2+])C(O)C3NC(N)=[NH2+].C[NH2+]C4C(O)C(O)C(CO)OC4OC5C(OC(C)C5(O)C=O)OC6C(O)C(O)C(NC(N)=[NH2+])C(O)C6NC(N)=[NH2+].[O-][S]([O-])(=O)=O.[O
-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Streptomycin sulfate",3810-74-0,3810740,CHEMBL4575480,S2572}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{44134949,520882}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19124

> <plate>
PLATE 009

> <well>
B8

> <supplier_cmpd_name>
Kakuol

> <ctcr_id>
12588

> <supplier_cmpd_id>
T3S1960

> <smiles>
CCC(=O)C1=CC2=C(C=C1O)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kakuol,Kakoul,18607-90-4,18607904,"1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one","1(6hydroxy1,3benzodioxol5yl)propan1one",CHEBI:80841,DTXSID50171850,HY-N2446,HYN2446,MFCD24717047,ZINC14818095,AKOS0
30530338,"2-Hydroxy-4,5-methylenedioxypropiophenone","2Hydroxy4,5methylenedioxypropiophenone",CS-0022672,CS0022672,FT-0775497,FT0775497,2'-Hydroxy-4',2'Hydroxy4',5'-methylenedioxy,5'methylenedioxy,T3S
1960}

> <pdid>
PD087455

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{596894}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    7.6968    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0001    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  9  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  6  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19125

> <plate>
PLATE 009

> <well>
B9

> <supplier_cmpd_name>
Methacycline hydrochloride

> <ctcr_id>
3354

> <supplier_cmpd_id>
T0518

> <smiles>
Cl.CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHACYCLINE HYDROCHLORIDE",3963-95-9,3963959,"Methacycline HCl",Rondomycin,"Metacycline hydrochloride",Adriamicina,Ciclobiotic,Germiciclin,Metadomus,Londomycin,UNII-9GJ0N7ZAP0,UNII9GJ0N7ZAP0,"Metha
cycline (hydrochloride)",C22H23ClN2O8,9GJ0N7ZAP0,C,1501104,Prestw-964,"Methacycline hydrochloride"}

> <pdid>
PD013171

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{54685047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19126

> <plate>
PLATE 009

> <well>
B10

> <supplier_cmpd_name>
Isoeugenyl acetate

> <ctcr_id>
12589

> <supplier_cmpd_id>
T2S0491

> <smiles>
CC=CC1=CC(=C(C=C1)OC(=O)C)OC

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isoeugenol acetate","(2-methoxy-4-prop-1-enylphenyl) acetate","(2methoxy4prop1enylphenyl) acetate",Isoeugenol-acetat,Isoeugenolacetat,"2-Methoxy-4-((1E)-1-propenyl)phenyl acetate","2Methoxy4((1E)1pr
openyl)phenyl acetate",ACMC-1ALOC,ACMC1ALOC,SCHEMBL313563,DTXSID0052625,HMS3330F19,ANW-40020,ANW40020,AKOS024319069,MCULE-6344290850,MCULE6344290850,DB-002371,DB002371,FT-063,FT063,T2S0491,"Isoeugenyl
 acetate"}

> <pdid>
PD098451

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{7137}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19127

> <plate>
PLATE 009

> <well>
B11

> <supplier_cmpd_name>
Chloramphenicol

> <ctcr_id>
2468

> <supplier_cmpd_id>
T1205

> <smiles>
OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O

> <pd_targets>
{LMNA,ALDH1A1,LEF,SKA,RPLP,DRAA,CD55}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase,Protease,Kinase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Metabolism of proteins",Mitotic,"Biological oxidations","Infectious disease","Post-translational protein modification","M Phase","Phase I - Functionalization of compo
unds","Uptake and actions of bacterial toxins","Asparagine N-linked glycosylation","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","Transport to the Golgi 
and subsequent modification","Mitotic Anaphase","ER to Golgi Anterograde Transport","Nuclear Envelope (NE) Reassembly","COPI-mediated anterograde transport","Initiation of Nuclear Envelope (NE) Reform
ation"}

> <broad_targets>
{CD55}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{L-erythro-Chloramphenicol,LerythroChloramphenicol,7384-89-6,7384896,L(+)-erythro-Chloramphenicol,L(+)erythroChloramphenicol,Spectrum_001311,Spectrum001311,Spectrum-001311,"Spectrum 001311",Spectrum2_
000884,Spectrum2000884,Spectrum2-000884,"Spectrum2 000884",Spectrum3_000338,Spectrum3000338,Spectrum3-000338,"Spectrum3 000338",Spectrum4_000275,Spectrum4000275,Spectrum4-000275,"Spectrum4 000275",Spe
ctrum5_001334,Spectrum5001334,Spectrum5-001334,"Spectrum5 001334",BSPBio_001975,BSPBio001975,BSPBio-001975,"BSPBio 001975",KBioGR_000770,KBioGR000770,KBioGR-000770,"KBioGR 000770",KBioSS_001791,KBioSS
001791,KBioSS-001791,"KBioSS 001791",SPECTRUM1500174,SPBio_000668,SPBio000668,SPBio-000668,"SPBio 000668",KBio2_001791,KBio2001791,KBio2-001791,"KBio2 001791",KBio2_,KBio2,KBio2-,1500174,CHLORAMPHENIC
OL}

> <pdid>
PD002431

> <targets>
{Antibiotic,Bacterial}

> <classes>
{inhibits protein synthesis,antirickettsial,antibacterial,Anti-infection}

> <pubchem_cids>
{146033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    0.6929   -4.0817    0.0000 C   0  0
    2.1742   -4.0242    0.0000 C   0  0
    2.6753   -5.4380    0.0000 C   0  0
    4.1136   -5.8636    0.0000 O   0  0
    1.4855   -6.3514    0.0000 N   0  0
    0.2491   -5.5022    0.0000 C   0  0
   -1.1685   -5.9926    0.0000 O   0  0
    1.5252   -7.8509    0.0000 C   0  0
    3.0145   -2.7838    0.0000 N   0  0
    4.5115   -2.8904    0.0000 C   0  0
    5.3531   -1.6477    0.0000 C   0  0
    6.8502   -1.7544    0.0000 C   0  0
    7.6932   -0.5136    0.0000 C   0  0
    9.1892   -0.6232    0.0000 C   0  0
    9.8423   -1.9736    0.0000 C   0  0
    8.9993   -3.2144    0.0000 C   0  0
    7.5034   -3.1048    0.0000 C   0  0
   11.3382   -2.0832    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  7 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19128

> <plate>
PLATE 009

> <well>
B12

> <supplier_cmpd_name>
IM-12

> <ctcr_id>
11416

> <supplier_cmpd_id>
T2261

> <smiles>
c1cccc2c1c(c(C)[nH]2)C1=C(C(=O)N(C1=O)C)NCCc1ccc(cc1)F

> <pd_targets>
{GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M1,IM-12,IM12,1129669-05-1,1129669051,"IM 12",CHEMBL1254896,GTPL8017,SCHEMBL17378682,AOB4090,DTXSID20649091,CHEBI:125616,HMS3653F15,BCP10769,EX-A2071,EXA2071,2472AH,BDBM50326901,s7566,ZINC59086693,AK
OS026750397,CCG-208085,CCG208085,CS-3399,CS3399,SB19269,NCGC00386352-05,NCGC0038635205,AC-32946,AC32946,AK547017,AS-5,AS5,T2261}

> <pdid>
PD010278

> <targets>
{GSK-3,GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{25209788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5949    7.5009    0.0000 C   0  0
    1.2948    8.2490    0.0000 O   0  0
    3.8927    8.2531    0.0000 N   0  0
    5.1984    3.0023    0.0000 N   0  0
    6.4964    3.7542    0.0000 C   0  0
    5.2010    1.5023    0.0000 C   0  0
    1.2638   -2.2496    0.0000 O   0  0
    8.9971    2.2518    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 15 23  1  0
 11 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
  2 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19129

> <plate>
PLATE 009

> <well>
B13

> <supplier_cmpd_name>
Tetracycline

> <ctcr_id>
803

> <supplier_cmpd_id>
T0912L

> <smiles>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW14,"TETRACYCLINE HYDROCHLORIDE",64-75-5,64755,"Tetracycline HCl","Achromycin hydrochloride","Tetracycline (hydrochloride)",MFCD00078142,Supramycin,Sustamycin,Sumycin,Telotrex,UNII-P6R62377KV,UNI
IP6R62377KV,Achromycin,Quatrex,P6R62377KV,Bristacycline,Dumocyclin,64-75-,6475,T0912,T0912L,1500566,Prestw-140,"Tetracycline hydrochloride",Tetracycline}

> <pdid>
PD055528

> <targets>
{}

> <classes>
{antiamebic,antirickettsial,antibacterial}

> <pubchem_cids>
{54704426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    4.5650    3.1911    0.0000 C   0  0
    5.8390    2.3993    0.0000 O   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2051    3.7579    0.0000 C   0  0
    2.9890    5.0368    0.0000 C   0  0
    2.4151    6.4227    0.0000 O   0  0
    4.4475    4.6864    0.0000 N   0  0
    0.7099    3.6291    0.0000 C   0  0
   -0.0297    2.3302    0.0000 C   0  0
   -1.5297    2.3222    0.0000 C   0  0
   -2.2866    3.6172    0.0000 C   0  0
   -1.5436    4.9202    0.0000 C   0  0
   -0.0436    4.9282    0.0000 C   0  0
   -2.2728    1.0192    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19130

> <plate>
PLATE 009

> <well>
B14

> <supplier_cmpd_name>
CP21R7

> <ctcr_id>
11911

> <supplier_cmpd_id>
T3684

> <smiles>
C1(=O)C(=C(C(=O)N1)c1cc(ccc1)N)c1cn(c2c1cccc2)C

> <pd_targets>
{PRKCB,PRKCG,GSK3B,PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CMGC protein kinase group","AGC protein kinase PKC family","CMGC protein kinase GSK family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein kinase C (PKC) family","Glycogen synthase kinase (GSK) family","Alpha 
subfamily","GSK subfamily","Delta subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,"Signal Transduction",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","M Phase","Neurotransmitter receptors and postsyn
aptic signal transmission","SARS-CoV Infections","GPCR downstream signalling","Mitotic Prophase","Glutamate binding","activation of AMPA receptors and synaptic plasticity","SARS-CoV-1 Infection","G al
pha (i) signalling events","Nuclear Envelope Breakdown","Trafficking of AMPA receptors","SARS-CoV-1 Genome Replication and Transcription","Visual phototransduction","Depolymerisation of the Nuclear La
mina","Trafficking of GluR2-containing AMPA receptors","Replication of the SARS-CoV-1 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CP21R7,125314-13-8,125314138,CP21R7(CP21),"3-(3-aminophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione","3(3aminophenyl)4(1methyl1Hindol3yl)1Hpyrrole2,5dione","3-(3-aminophenyl)-4-(1-methylindo
l-3-yl)pyrrole-2,5-dione","3(3aminophenyl)4(1methylindol3yl)pyrrole2,5dione","3-(3-Aminophenyl)-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione","3(3Aminophenyl)4(1methyl3indolyl)1Hpyrrole2,5dione",1H-Pyr
role-2,1HPyrrole2,5-dione,5dione,3,T3684}

> <pdid>
PD043933

> <targets>
{GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{5327711}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 61  0  0  1  0            999 V2000
    7.7273    1.5699    0.0000 C   0  0
    6.6012    0.5790    0.0000 C   0  0
    5.1755    1.0398    0.0000 C   0  0  1  0  0  0
    2.0369   -0.8553    0.0000 O   0  0
    1.9056   -6.1149    0.0000 C   0  0
    0.8731   -7.2030    0.0000 O   0  0
    3.1012   -6.0222    0.0000 C   0  0  2  0  0  0
    4.2341   -7.0053    0.0000 C   0  0
    3.0192   -4.7402    0.0000 C   0  0  1  0  0  0
    1.6883   -4.0414    0.0000 O   0  0
    0.4189   -4.8421    0.0000 C   0  0  1  0  0  0
    0.4741   -6.3411    0.0000 C   0  0
   -0.7964   -7.1384    0.0000 C   0  0  1  0  0  0
   -2.0861   -7.9044    0.0000 C   0  0
    0.5287   -7.7985    0.0000 O   0  0
    0.6584   -9.2929    0.0000 C   0  0
   -2.1222   -6.4368    0.0000 C   0  0  1  0  0  0
   -3.3927   -7.2342    0.0000 O   0  0
   -2.1775   -4.9379    0.0000 C   0  0  2  0  0  0
   -3.5033   -4.2363    0.0000 C   0  0
   -0.9070   -4.1405    0.0000 O   0  0
    4.0230   -4.0908    0.0000 C   0  0  2  0  0  0
    5.3686   -4.7537    0.0000 C   0  0
    3.9276   -2.9167    0.0000 C   0  0  1  0  0  0
    2.4313   -2.7676    0.0000 O   0  0
    1.8127   -1.4002    0.0000 C   0  0  2  0  0  0
    2.6895   -0.1831    0.0000 O   0  0
    2.0740    1.1848    0.0000 C   0  0  2  0  0  0
    2.9509    2.4018    0.0000 C   0  0
    0.5816    1.3357    0.0000 C   0  0
   -0.2953    0.1187    0.0000 C   0  0  1  0  0  0
    0.3203   -1.2492    0.0000 C   0  0  1  0  0  0
   -0.5566   -2.4662    0.0000 O   0  0
   -1.7888    0.2666    0.0000 N   0  0
   -2.6639   -0.9517    0.0000 C   0  0
   -2.4067    1.6334    0.0000 C   0  0
    4.9190   -2.2614    0.0000 C   0  0  2  0  0  0
    3.5555   -1.6363    0.0000 C   0  0
    6.1829   -1.4536    0.0000 O   0  0
    5.8940   -2.7268    0.0000 C   0  0
    6.7389   -2.1388    0.0000 C   0  0  1  0  0  0
    8.0627   -2.8441    0.0000 C   0  0
    6.7621   -0.7163    0.0000 C   0  0  2  0  0  0
    7.8658   -0.8161    0.0000 N   0  0
    8.4231    0.0159    0.0000 C   0  0  1  0  0  0
    9.9160   -0.1798    0.0000 C   0  0
   10.4914   -1.5659    0.0000 O   0  0
   11.9794   -1.7616    0.0000 C   0  0
   12.5547   -3.1478    0.0000 C   0  0
   14.0428   -3.3435    0.0000 O   0  0
   14.6178   -4.7289    0.0000 C   0  0
    7.9917    1.0453    0.0000 O   0  0
    6.9533    1.1062    0.0000 C   0  0  2  0  0  0
    6.3446    0.2302    0.0000 C   0  0  1  0  0  0
    4.8515    0.3738    0.0000 C   0  0
    6.0722    1.6564    0.0000 C   0  0  1  0  0  0
    7.3688    2.4107    0.0000 C   0  0
    4.7436    2.3528    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  6
 31 34  1  1
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 45 52  1  0
 53 52  1  6
 53 54  1  0
 54 43  1  0
 54 55  1  6
 53 56  1  0
 56  3  1  0
 56 57  1  6
 56 58  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19131

> <plate>
PLATE 009

> <well>
B15

> <supplier_cmpd_name>
Dirithromycin

> <ctcr_id>
3054

> <supplier_cmpd_id>
T0971

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O

> <pd_targets>
{KMT2A,MEN1,LMNA,XIAP}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Cell Cycle","Programmed Cell Death",Mitotic,Apoptosis,"M Phase","Intrinsic Pathway for Apoptosis","Mitotic Metaphase and Anaphase","Apoptotic factor-mediated response","Mitotic Anaphase","Cytochrome
 c-mediated apoptotic response","Nuclear Envelope (NE) Reassembly","Formation of apoptosome","Initiation of Nuclear Envelope (NE) Reformation","Regulation of the apoptosome activity"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{Noriclan,Valodin,"CCRIS 9506",NCGC00178154-03,NCGC0017815403,Dirithromycin,62013-04-1,62013041,Dirithromycine,Dirithromycinum,Diritromicina,Dynabac,"LY 237216",LY-237216,LY237216,UNII-1801D76STL,UNII
1801D76STL,MLS000028564,SMR000058954,MLS001074061,CHEBI:474014,1801D76STL,MFCD00865041,C42,1504144,Prestw-557,DIRITHROMYCIN}

> <pdid>
PD001262

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6473883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992   -0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19132

> <plate>
PLATE 009

> <well>
B16

> <supplier_cmpd_name>
Cyanoacetohydrazide

> <ctcr_id>
11047

> <supplier_cmpd_id>
T0704

> <smiles>
NNC(=O)CC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Cyanoacetohydrazide,2Cyanoacetohydrazide,Cyanoacetohydrazide,Cyacetacide,140-87-4,140874,"Cyanoacetic acid hydrazide",Cyanoacethydrazide,Cyacetacid,Cyacetazid,Cyacetazide,Mackreazid,Neohydrazid,Arm
azal,Cianazil,Cyanazide,Cyanizide,Cyazide,Dictycide,Dictyzide,Hi,T0704}

> <pdid>
PD001299

> <targets>
{GSK-3,Bacterial}

> <classes>
{PI3K/Akt/mTOR signaling,Stem Cells,Anti-infection}

> <pubchem_cids>
{8820}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    8.9958    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    3.8971    8.2500    0.0000 C   0  0
    5.1961    7.5000    0.0000 C   0  0
    5.1961    6.0000    0.0000 C   0  0
    6.4952    5.2501    0.0000 Cl  0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    3.8617    2.2505    0.0000 C   0  0
    5.1782    4.5303    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  6  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17  5  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32  8  1  0
 32 33  1  6
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19133

> <plate>
PLATE 009

> <well>
B17

> <supplier_cmpd_name>
Chlortetracycline hydrochloride

> <ctcr_id>
4914

> <supplier_cmpd_id>
T1304

> <smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chlortetracycline HCl","Chlortetracycline hydrochloride",64-72-2,64722,"7-Chlorotetracycline hydrochloride","7Chlorotetracycline hydrochloride",MFCD00082440,C22H23ClN2O8.HCl,Prestwick_60,Prestwick60
,Prestwick-60,"Prestwick 60",CHEMBL1537344,"Chlortetracycline hydrochloride,(S)",s4156,AKOS015951221,CCG-269812,CCG269812,K043,J10007,C,T1304,NSC13252,1500186,Prestw-145,"NSC 13252","CHLORTETRACYCLINE
 HYDROCHLORIDE",CLTC}

> <pdid>
PD009058

> <targets>
{}

> <classes>
{antiamebic,"Ca chelator","hepatotoxic; inhibits protein synthesis",antibacterial}

> <pubchem_cids>
{54684459}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19134

> <plate>
PLATE 009

> <well>
B18

> <supplier_cmpd_name>
Bikinin

> <ctcr_id>
11413

> <supplier_cmpd_id>
T1965

> <smiles>
OC(=O)CCC(=O)Nc1ncc(Br)cc1

> <pd_targets>
{TSHR,RORC,AMPC}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Glycoho
rmone receptor","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","Leishmania infection","Generic Transcription Pathway","Leishmania parasite growth and survival","Tran
scriptional regulation by RUNX3","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","ADORA2B mediated anti-inflammatory cytokines
 production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bikinin,188011-69-0,188011690,"4-((5-Bromopyridin-2-yl)amino)-4-oxobutanoic acid","4((5Bromopyridin2yl)amino)4oxobutanoic acid","4-((5-bromopyridin-2-yl)amino)-4-oxobutanoic acid","4((5bromopyridin2y
l)amino)4oxobutanoic acid",Abrasin,"N-(5-Bromo-pyridin-2-yl)-succinamic acid","N(5Bromopyridin2yl)succinamic acid","n-(5-bromopyridin-2-yl)succinamic acid","n(5bromopyridin2yl)succinamic acid",3-(N-(5
-bromo-2-pyridyl)carbam,3(N(5bromo2pyridyl)carbam,T1965}

> <pdid>
PD004311

> <targets>
{GSK-3,"Shaggy-like kinase"}

> <classes>
{"PI3K/Akt/mTOR signaling",Others,"Stem Cells"}

> <pubchem_cids>
{647833}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    8.9958    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    5.1961    3.0001    0.0000 O   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    6.4952    5.2501    0.0000 Cl  0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  8  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  6  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19135

> <plate>
PLATE 009

> <well>
B19

> <supplier_cmpd_name>
Demeclocycline hydrochloride

> <ctcr_id>
5384

> <supplier_cmpd_id>
T1400

> <smiles>
Cl.CN(C)[C@H]1C2CC3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DEMECLOCYCLINE HYDROCHLORIDE",64-73-3,64733,"Demeclocycline HCL",Clortetrin,"7-Chloro-6-demethyltetracycline hydrochloride","7Chloro6demethyltetracycline hydrochloride","Demethylchlortetracycline hy
drochloride",Ledermycin,"Demeclocycline (hydrochloride)",6-Demethyl-7-chlor,6Demethyl7chlor,T1400,1500226,Prestw-753,"Demeclocycline hydrochloride"}

> <pdid>
PD009886

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{54686764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 N   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0071   -7.5009    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19136

> <plate>
PLATE 009

> <well>
B20

> <supplier_cmpd_name>
CHIR-99021

> <ctcr_id>
1214

> <supplier_cmpd_id>
T2310

> <smiles>
Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl

> <pd_targets>
{CCNB1,CCNB2,CCNB3,CDK1,GSK3B,CSNK1G1,GSK3A,MAPK1,RPS6KB1,LIMK1,CDK2,SLK,CLK4,TAOK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","TKL protein kinase group","STE protein kinase group","CMGC protein kinase CDK family"
,"CMGC protein kinase GSK family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family","AGC protein kinase RSK family","TKL protein kinase LISK family","STE protein kinase STE20 family","
CMGC protein kinase CLK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","STE protein kinase SLK subfamily
","STE protein kinase TAO subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","STE:
 Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Glycogen synthase kinase (GSK) family","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-depende
nt kinase (CDK) family","RSK family","TKL: Tyrosine kinase-like","STE20 family","CLK family","GSK subfamily","ERK subfamily","CDK1 subfamily","p70 subfamily","LIM domain kinase (LISK) family","SLK sub
family","TAO subfamily","LIMK subfamily"}

> <pathway_reactome>
{Disease,"Immune System","Cell Cycle","Signal Transduction","Developmental Biology","Gene expression (Transcription)","Infectious disease","Innate Immune System",Mitotic,"MTOR signalling","Nervous sys
tem development","RNA Polymerase II Transcription","SARS-CoV Infections","Toll-like Receptor Cascades","Regulation of mitotic cell cycle","mTORC1-mediated signalling","Axon guidance","Generic Transcri
ption Pathway","M Phase","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","APC/C-mediated degradation of cell cycle proteins","Semaphorin interactions","Transcriptional Regulation by TP53"
,"Mitotic Metaphase and Anaphase","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic pr
oteins","Sema4D in semaphorin signaling","Regulation of TP53 Activity","Mitotic Anaphase","Replication of the SARS-CoV-1 genome","MAP kinase activation","APC/C:Cdc20 mediated degradation of mitotic pr
oteins","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","MAPK targets/ Nuclear events mediated by MAP kinases
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradatio
n of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CDK1,GSK3A,GSK3B,MAPK1}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{HIR9902,"HIR 9902",CHIR-99021,CHIR99021,"CHIR 99021",252917-06-9,252917069,"252917 06 9",CT99021,"CT 99021",CT-99021,"GSK-3 Inhibitor XVI","GSK3 Inhibitor XVI","GSK 3 Inhibitor XVI",UNII-234CMT4GK4,U
NII234CMT4GK4,"UNII 234CMT4GK4",CHIR-911,CHIR911,CHIR,S1263}

> <pdid>
PD003256

> <targets>
{GSK-3,GSK3}

> <classes>
{}

> <pubchem_cids>
{9956119}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5949    7.5009    0.0000 C   0  0
    1.2948    8.2490    0.0000 O   0  0
    3.8927    8.2531    0.0000 N   0  0
    5.1984    3.0023    0.0000 N   0  0
    6.4964    3.7542    0.0000 C   0  0
    5.2010    1.5023    0.0000 C   0  0
    1.2638   -2.2496    0.0000 O   0  0
    8.9971    2.2518    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 15 23  1  0
 11 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
  2 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19137

> <plate>
PLATE 009

> <well>
B21

> <supplier_cmpd_name>
Tetracycline hydrochloride

> <ctcr_id>
803

> <supplier_cmpd_id>
T0912

> <smiles>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW14,"TETRACYCLINE HYDROCHLORIDE",64-75-5,64755,"Tetracycline HCl","Achromycin hydrochloride","Tetracycline (hydrochloride)",MFCD00078142,Supramycin,Sustamycin,Sumycin,Telotrex,UNII-P6R62377KV,UNI
IP6R62377KV,Achromycin,Quatrex,P6R62377KV,Bristacycline,Dumocyclin,64-75-,6475,T0912,T0912L,1500566,Prestw-140,"Tetracycline hydrochloride",Tetracycline}

> <pdid>
PD055528

> <targets>
{}

> <classes>
{antiamebic,antirickettsial,antibacterial}

> <pubchem_cids>
{54704426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -7.7447    0.3952    0.0000 O   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -2.9076   -1.7290    0.0000 O   0  0
   -5.5610    2.8305    0.0000 C   0  0
   -7.0220    3.1784    0.0000 C   0  0
   -7.4458    4.6173    0.0000 C   0  0
   -6.4116    5.7038    0.0000 C   0  0
   -4.9536    5.3514    0.0000 C   0  0
   -4.5297    3.9126    0.0000 C   0  0
   -3.0706    3.5612    0.0000 N   0  3
   -2.6461    2.1225    0.0000 O   0  5
   -2.0366    4.6478    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 24 25  1  0
M  CHG  2  20   1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19138

> <plate>
PLATE 009

> <well>
B22

> <supplier_cmpd_name>
SB415286

> <ctcr_id>
2002

> <supplier_cmpd_id>
T6659

> <smiles>
Oc1ccc(NC2=C(C(=O)NC2=O)c3ccccc3[N+]([O-])=O)cc1Cl

> <pd_targets>
{GSK3B,THPO,GSK3A,ALDH1A1,ALD,CHRM1,CYP3A4,DYRK1A,GAA,CYP2C9,NFKB1,MAPT,CYP2C19,NS1,BLM,LMNA,TGR,FFP,HPGD,RORC,POLB,GMNN,CYP1A2,CCNB1,CCNB2,CCNB3,CDK1,HSD17B10,PMP22,CCNA1,CCNA2,CDK2,KMT2A,MEN1,SMN1,T
SHR,HIF1A,CDK5,CDK5R1,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other cytosolic protein","Other nuclear protein","Transcription factor","Epigenetic regulator",Kinase,Oxidoreductase,"Family A G protein-coupled rec
eptor","Cytochrome P450",Hydrolase,Transferase,"Nuclear receptor",Reader,"Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormo
ne receptor subfamily 1","Cytochrome P450 family 1",Bromodomain,"Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","CMGC protein kinase group","Monoamine receptor","Cytochrome
 P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Tudor domain","Glycohormone receptor","CMGC protein kinase GSK family","Acetylc
holine receptor","Cytochrome P450 3A4","CMGC protein kinase DYRK family","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMG
C protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Prostaglandin synthases","1F. Retinoic acid-related orphans","CYP1 family","Glycoprotein hormon
e receptors","Glycogen synthase kinase (GSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","GSK subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Signal Transduction","Cell Cycle","Immune System","Neuronal System","DNA Repair","Gene expression (Transcription)","Developmental Biology","Metabolism of RNA","Cellular
 responses to external stimuli","Vesicle-mediated transport","Infectious disease","Platelet activation","signaling and aggregation","Biological oxidations","Signaling by GPCR","Metabolism of lipids",M
itotic,"Diseases of metabolism","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Base Excision Repair",
"Metabolism of amino acids and derivatives","Nervous system development","Metabolism of non-coding RNA","Cellular responses to stress","Membrane Trafficking","SARS-CoV Infections","Platelet Aggregatio
n (Plug Formation)","Phase I - Functionalization of compounds","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Diseases of car
bohydrate metabolism","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","M Phase","Generic Transcription Pathway","Resolution of 
Abasic Sites (AP sites)","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","snRNP Assembly","Leishmania infection","Cellular response to hypoxia",
"trans-Golgi Network Vesicle Budding","SARS-CoV-1 Infection","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Glycogen storage diseases"
,"Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Ann
ealing (SSA)","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania parasi
te growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","SARS-CoV-1 Genome Replication and Transcription","Amine ligand
-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)",Xenobiotics,"Interleukin-1 signaling","Post NMDA receptor activation events","HDR through Homologous Recombinati
on (HRR)","Mitotic Anaphase","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicati
ve complex","Anti-inflammatory response favouring Leishmania parasite infection","Replication of the SARS-CoV-1 genome","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1
 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Aromatic amines can 
be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelop
e (NE) Reformation"}

> <broad_targets>
{GSK3A,GSK3B,RPS6KB1}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{264218-23-7,264218237,"SB 415286",SB-415286,SB415286,"3-(3-chloro-4-hydroxyphenylamino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione","3(3chloro4hydroxyphenylamino)4(2nitrophenyl)1Hpyrrole2,5dione","3-(3-c
hloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione","3(3chloro4hydroxyphenylamino)4(4nitrophenyl)1Hpyrrole2,5dione",CHEMBL322970,3-((3-chloro-4-hydroxyphenyl)amino)-4-(,3((3chloro4hydr
oxyphenyl)amino)4(,T6659,1617,S2729}

> <pdid>
PD002735

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{4210951}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
 14 15  2  0
 15  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19139

> <plate>
PLATE 009

> <well>
C3

> <supplier_cmpd_name>
Xanthurenic Acid

> <ctcr_id>
2295

> <supplier_cmpd_id>
T3010

> <smiles>
OC(=O)c1cc(O)c2cccc(O)c2n1

> <pd_targets>
{ALD,KDM4E,TDP1,FFP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,Hydrolase,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{59-00-7,59007,"4,8-Dihydroxyquinoline-2-carboxylic acid","4,8Dihydroxyquinoline2carboxylic acid","Xanthuric acid","8-Hydroxykynurenic acid","8Hydroxykynurenic acid",Xanthurenate,"4,8-Dihydroxyquinald
ic acid","4,8Dihydroxyquinaldic acid","4,8-Dihydroxyquinaldinic acid","4,8Dihydroxyquinaldinic acid","2-Quinolinecarboxylic acid, 4,8-dihydroxy-","2Quinolinecarboxylic acid, 4,8dihydroxy",8-,8,1500754
,"XANTHURENIC ACID"}

> <pdid>
PD001598

> <targets>
{Apoptosis,Endogenous Metabolite,mGluR}

> <classes>
{guanylyl cyclase stimulant,caspase activator,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5699}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2471    0.0000 C   0  0
   -7.7943    5.9948    0.0000 F   0  0
   -9.0918    6.7471    0.0000 F   0  0
  -10.3922    5.9997    0.0000 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  2  0
 31 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19140

> <plate>
PLATE 009

> <well>
C4

> <supplier_cmpd_name>
Asciminib

> <ctcr_id>
12591

> <supplier_cmpd_id>
T5177

> <smiles>
O[C@@H]1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1

> <pd_targets>
{ABL1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TK protein kinase group","Voltage-gated potassium channel","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-gated potassium channels","Non-receptor tyrosine kin
ases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Infectious disease","Cardiac conduction","Leishmania infection","Phase 3 - rapid repolarisation","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocyt
osis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{asciminib,ABL-001,ABL001,1492952-76-7,1492952767,"Asciminib free base",ABL001-NX,ABL001NX,UNII-L1F3R18W77,UNIIL1F3R18W77,L1F3R18W77,NVP-ABL001,NVPABL001,"1492952-76-7 (free base)","1492952767 (free b
ase)","Asciminib (USAN)","Asciminib (ABL001)","Asciminib (USAN/INN)",GTPL8962,CHEMBL4208229,SCHEMBL15388306,TQP0925,T5177,Asciminib}

> <pdid>
PD047351

> <targets>
{Abl1,Bcr-Abl}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72165228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  2  0
 16  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19141

> <plate>
PLATE 009

> <well>
C5

> <supplier_cmpd_name>
VU 0364770

> <ctcr_id>
5355

> <supplier_cmpd_id>
T6727

> <smiles>
Clc1cccc(NC(=O)c2ccccn2)c1

> <pd_targets>
{GRM4,GRM3,GRM5,GRM8,GRM6}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","G alpha (q) signalling events"}

> <broad_targets>
{GRM4}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{61350-00-3,61350003,"VU 0364770",VU0364770,N-(3-chlorophenyl)picolinamide,N(3chlorophenyl)picolinamide,N-(3-chlorophenyl)-2-pyridinecarboxamide,N(3chlorophenyl)2pyridinecarboxamide,N-(3-chlorophenyl)
pyridine-2-carboxamide,N(3chlorophenyl)pyridine2carboxamide,C12H9ClN2O,CHEMBL556667,"2-Pyridinecarboxamide, N-(3-chlorophenyl)-","2Pyridinecarboxamide, N(3chlorophenyl)",VU-0364770,cid_836002,cid83600
2,cid-836002,"cid 836002",GTPL6234,SC,T6727,S2862}

> <pdid>
PD010257

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{836002}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2933    8.2481    0.0000 N   0  0
    2.5920    7.4959    0.0000 C   0  0
    3.8936    8.2414    0.0000 N   0  0
    5.1901    7.4869    0.0000 C   0  0
    5.1849    5.9869    0.0000 C   0  0
    3.8833    5.2414    0.0000 C   0  0
    2.5869    5.9958    0.0000 N   0  0
    3.8782    3.7406    0.0000 C   0  0
    5.1735    2.9840    0.0000 C   0  0
    5.1659    1.4840    0.0000 C   0  0
    3.8632    0.7406    0.0000 C   0  0
    2.5679    1.4971    0.0000 N   0  0
    2.5754    2.9971    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 18 32  2  0
 32 13  1  0
  9 33  2  0
 33 34  1  0
 34 35  2  0
 35  7  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19142

> <plate>
PLATE 009

> <well>
C6

> <supplier_cmpd_name>
Nilotinib

> <ctcr_id>
1905

> <supplier_cmpd_id>
T1524

> <smiles>
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F

> <pd_targets>
{ZAP70,DDR2,HCK,KCNH2,CA3,CA13,ABL1,BCR,STK10,NTRK2,MAPK10,RAF1,FGFR2,EPHB1,KIT,ABL2,EPHA3,TEK,CLK1,CSK,EPHA2,MAP3K20,SRC,PDGFRA,BLK,MAPK14,MAPK9,LYN,EPHB4,EPHA8,CLK4,BRAF,CA5A,CA4,JAK2,FLT3,DDR1,MAP2
K5,CA1,CA5B,CA2,CA9,CDC42BPB,FGR,PIP4K2C,MAP4K1,CSF1R,NTRK3,EPHA5,CDPK1,MAPK8,MAPK11,EPHB6,TIE1,RET,EPHA1,EPHA6,TAOK3,EPHB3,LCK,YES1,CA12,CA14,NQO2,TAOK1,CA6,MET,PDGFRB,EPHA4,FRK,CA7,CA15,EPHB2,TNNI3K
,MST1R,INSR,FYN,BMX,TYK2,FGFR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Voltage-gated ion channel",Lyase,Transferase,Oxidoreductase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","TK protein kinas
e group","Voltage-gated potassium channel","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase Syk family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family","STE protein kinase STE20 famil
y","Tyrosine protein kinase Trk family","CMGC protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Eph family","Tyrosine protein k
inase PDGFR family","Tyrosine protein kinase Tie family","CMGC protein kinase CLK family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Tyrosine protein kinase JakA family","ST
E protein kinase STE7 family","AGC protein kinase DMPK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
Tec family","STE protein kinase SLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase GEK subfamily","STE protei
n kinase KHS subfamily","STE protein kinase TAO subfamily","TKL protein kinase HH498 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Voltage-gated ion channels","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Receptor kinases","Potassium channels","STE: Homologs of yeast Steril
e 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","TK: Tyrosine kinase","Voltage-gated potassium
 channels","STE20 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CLK family","STE7 family","DMPK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphat
e 4-kinase family)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","SLK subfamily","JNK subfamily","RAF family","Mixed Lineage Kinase (MLK) family","p38 subfamily","GEK sub
family","KHS subfamily","TAO subfamily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibr
oblast growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Csk family
","MLK subfamily","Janus kinase (JakA) family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","HH498 subfamily","Type II RTKs: Insulin receptor family","Tec family"
}

> <pathway_reactome>
{"Immune System","Extracellular matrix organization",Disease,"Muscle contraction",Metabolism,"Signal Transduction","Developmental Biology","Gene expression (Transcription)","Transport of small molecul
es","Cell Cycle","Cellular responses to external stimuli","Adaptive Immune System","Non-integrin membrane-ECM interactions","Infectious disease","Cardiac conduction","Reversible hydration of carbon di
oxide","Innate Immune System","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations","Intracellular 
signaling by second messengers","Metabolism of lipids","TCR signaling","HIV Infection","Phase 3 - rapid repolarisation","Leishmania infection","Neutrophil degranulation","Signaling by NTRKs","Toll-lik
e Receptor Cascades","MAPK1/MAPK3 signaling","Signaling by FGFR in disease","Axon guidance","Signaling by KIT in disease","Oncogenic MAPK signaling","Signaling by PDGFR in disease","Generic Transcript
ion Pathway","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by Interleukins","Cellular response to hypoxia",
"Phase I - Functionalization of compounds","M Phase","PIP3 activates AKT signaling","Signaling by MST1","Phospholipid metabolism","Interferon Signaling","Generation of second messenger molecules","Hos
t Interactions of HIV factors","Parasite infection","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Signaling by FGFR2 in disease","EPH-Ephrin signaling","D
rug resistance of KIT mutants","Signaling by ROBO receptors","Signaling by RAS mutants","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Leishmania parasite growth and surviva
l","G1 Phase","Insulin receptor signalling cascade","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional 
Regulation by VENTX","Signaling by NTRK3 (TRKC)","RET signaling","Mitotic Metaphase and Anaphase","Semaphorin interactions","Negative regulation of the PI3K/AKT network","PTEN Regulation","PI Metaboli
sm","Interferon alpha/beta signaling","Signaling by FGFR1 in disease","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Activation of TRKA receptors","MyD88 ca
scade initiated on plasma membrane","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","EPHB-mediated forward signaling","Dasatinib-resistant KIT mutants","Role of ABL in ROBO-SL
IT signaling","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Signalling to ERKs","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR
 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","IRS-mediated signalling","Signalling to ERK5","Interleukin-12 signaling","Regulatio
n of TP53 Activity","Activated NTRK3 signals through PI3K","Mitotic Anaphase","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activi
ty","Synthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","FGFR1 mutant receptor activation","Nef and signal transduction","FCGR3A-mediated phagocytosis","NGF-independant TRKA acti
vation","MAP kinase activation","Negative feedback regulation of MAPK pathway","Activated point mutants of FGFR2","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events"
,"PI3K Cascade","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface rec
eptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","Signaling by activated point mutants of FGFR1","MAPK ta
rgets/ Nuclear events mediated by MAP kinases","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{ABL1,KIT}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor"}

> <synonyms>
{Nilotinib,641571-10-0,641571100,Tasigna,AMN107,"AMN 107",AMN-107,Nilotinib(AMN-107),Nilotinib(AMN107),"Nilotinib (AMN-107)","Nilotinib (AMN107)","Nilotinib free base",UNII-F41401512X,UNIIF41401512X,C
HEMBL255863,C28H22F3N7O,CHEBI:52172,Nilotinib-d6,Nilotinibd6,"641571-10-0 (free base)","641571100 (free base)",MFCD09833716,NSC747599,F41401512X,T1524,747599,S1033,"NSC 747599",nilotinib,NILOTINIB}

> <pdid>
PD003312

> <targets>
{Src-bcr-Abl,BCR-ABL,SRC}

> <classes>
{"BCR-ABL/c-kit/PDGF inhibitor"}

> <pubchem_cids>
{644241}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    0.1183   -2.3928    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.3101    2.0064    0.0000 O   0  0
    1.3100    2.0066    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.2108   -0.7184    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -3.6271   -1.1819    0.0000 C   0  0
   -4.7437   -0.1803    0.0000 O   0  0
   -3.9368   -2.6496    0.0000 O   0  0
    2.2267   -0.8531    0.0000 C   0  0
    3.1082   -2.0667    0.0000 O   0  0
    2.8373    0.5169    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19143

> <plate>
PLATE 009

> <well>
C7

> <supplier_cmpd_name>
LY404039

> <ctcr_id>
2266

> <supplier_cmpd_id>
T6022

> <smiles>
NC1(C[S](=O)(=O)C2C(C12)C(O)=O)C(O)=O

> <pd_targets>
{GRM3,GRM2,GRM8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{GRM3}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{SCHEMBL5973199,LS-13282,LS13282,FT-0773108,FT0773108,T6022,S6001,LY404039}

> <pdid>
PD012224

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{69624988}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -9.0998   -0.7699    0.0000 C   0  0
  -10.3950   -1.5264    0.0000 C   0  0
  -10.3874   -3.0264    0.0000 C   0  0
  -11.6818   -3.7860    0.0000 O   0  0
  -11.6721   -5.2868    0.0000 C   0  0
  -12.9658   -6.0460    0.0000 F   0  0
  -10.3680   -6.0280    0.0000 F   0  0
  -11.6617   -6.7868    0.0000 F   0  0
   -9.0846   -3.7698    0.0000 C   0  0
   -7.7894   -3.0133    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
 24 14  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19144

> <plate>
PLATE 009

> <well>
C8

> <supplier_cmpd_name>
GNF-2

> <ctcr_id>
4445

> <supplier_cmpd_id>
T1817

> <smiles>
NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2

> <pd_targets>
{KDM4E,MAPK1,MAPT,RORC,ABL1,BCR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor",Eraser,Kinase,"Nuclear receptor","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Jumonji d
omain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","TK protein kinase group","CMGC protein kinase MAPK family","Nuclear hormon
e receptor subfamily 1 group F member 3","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK familie
s","1F. Retinoic acid-related orphans","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{"Immune System","Neuronal System","Gene expression (Transcription)",Disease,"Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Infectious disease","Toll
-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Leishmania infection","Toll Like Receptor 5 (TLR5) Cascade","Activation of N
MDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","RUNX3 Regulates I
mmune Response and Cell Migration","Leishmania phagocytosis","MAP kinase activation","Activation of AMPK downstream of NMDARs","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by 
MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{NF,GNF-2,GNF2,778270-11-4,778270114,3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3(6((4(Trifluoromethoxy)phenyl)amino)pyrimidin4yl)benzamide,"GNF 2",UNII-6D7Q9Z2W7T,UNII6D7Q9Z2W7T
,3-(6-((4-(Trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide,3(6((4(Trifluoromethoxy)phenyl)amino)4pyrimidinyl)benzamide,6D7Q9Z2W7T,CHEMBL483847,3-(6-(4-(trifluoromethoxy)anilino)pyrimidin-4-yl,3
(6(4(trifluoromethoxy)anilino)pyrimidin4yl,T1817,"EMD 197221",197221}

> <pdid>
PD010525

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19145

> <plate>
PLATE 009

> <well>
C9

> <supplier_cmpd_name>
Piracetam

> <ctcr_id>
5689

> <supplier_cmpd_id>
T0426

> <smiles>
NC(=O)CN1CCCC1=O

> <pd_targets>
{SV2A,TSHR,AMPC,HSF1,GRIA4,GRIA3,GRIA2,GRIA1}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Other cytosolic protein","Ion channel","Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Vesicular neur
otransmitter transporter family","Peptide receptor (family A GPCR)","Ionotropic glutamate receptor","Glycohormone receptor","AMPA receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Ligand-gated ion channels","SLC22 family of organic cation and anion transporters","Glycoprot
ein hormone receptors","Ionotropic glutamate receptors","Atypical SLC22B subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Neuronal System","Metabolism of proteins","Infectious disease","Cellular responses to stress","Transmission across Chemical Synapses","Post-translati
onal protein modification","Uptake and actions of bacterial toxins","Leishmania infection","Cellular response to heat stress","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Neurotoxicity of clostridium toxins","Leishmania parasite growth and survival","HSF1-dependent transactivation","Glutamate binding","activation of AMPA receptors and synap
tic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent modification","Toxicity of botulinum toxin type A (botA)","Anti-inflammatory response favo
uring Leishmania parasite infection","Attenuation phase","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","ADORA2B mediated anti-inflammatory 
cytokines production","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo concentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{RESTW53,piracetam,7491-74-9,7491749,2-(2-oxopyrrolidin-1-yl)acetamide,2(2oxopyrrolidin1yl)acetamide,Nootropil,2-Oxo-1-pyrrolidineacetamide,2Oxo1pyrrolidineacetamide,"1-Pyrrolidineacetamide, 2-oxo-","
1Pyrrolidineacetamide, 2oxo",Nootropyl,Pyracetam,Normabrain,Gabacet,Pyramem,Genogris,Pirroxil,Euvifor,Nootron,2-Pyrrolidinoneacetamide,2Pyrrolidinoneacetamide,2-Oxo-pyrro,2Oxopyrro,T0426,1502195,Prest
w-537,Piracetam,PIRACETAM}

> <pdid>
PD001367

> <targets>
{iGluR}

> <classes>
{antinauseant,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4843}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
    2.5925    6.0081    0.0000 N   0  0
    2.5879    7.5089    0.0000 C   0  0
    3.8831    8.2656    0.0000 C   0  0
    3.8756    9.7655    0.0000 C   0  0
    2.5727   10.5090    0.0000 C   0  0
    1.2775    9.7524    0.0000 C   0  0
    1.2851    8.2524    0.0000 C   0  0
    2.5621   12.0098    0.0000 O   0  0
    1.2575   12.7517    0.0000 C   0  0
    1.2468   14.2517    0.0000 F   0  0
   -0.0364   11.9929    0.0000 F   0  0
   -0.0467   13.4927    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19146

> <plate>
PLATE 009

> <well>
C10

> <supplier_cmpd_name>
GNF-5

> <ctcr_id>
11899

> <supplier_cmpd_id>
T1803

> <smiles>
c1cc(cc(c1)C(=O)NCCO)c1cc(ncn1)Nc1ccc(cc1)OC(F)(F)F

> <pd_targets>
{ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{NF,GNF-5,GNF5,778277-15-9,778277159,"GNF 5",UNII-3ZUA56XMQQ,UNII3ZUA56XMQQ,3ZUA56XMQQ,CHEMBL1257423,MLS003230941,SCHEMBL924071,GTPL8065,AMMD00043,AOB6612,EX-A312,EXA312,HMS3653H13,HMS3744C21,BCP08970
,2436AH,ABP001115,BDBM50328152,MFCD16877246,s7526,ZINC64539753,AKOS022179178,AM85912,T1803}

> <pdid>
PD003245

> <targets>
{Bcr-Abl,SARS-CoV}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44129660}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0  1  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -3.9700   -3.8674    0.0000 O   0  0
   -4.4309   -5.2948    0.0000 N   0  0
   -5.9309   -5.2977    0.0000 C   0  0
   -6.3971   -3.8719    0.0000 N   0  0
   -6.8107   -6.5134    0.0000 C   0  0
   -6.3036   -7.9199    0.0000 C   0  0
   -7.2720   -9.0654    0.0000 C   0  0
   -8.7482   -8.7996    0.0000 C   0  0
   -9.7166   -9.9452    0.0000 F   0  0
   -9.2561   -7.3882    0.0000 C   0  0
   -8.2878   -6.2426    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19147

> <plate>
PLATE 009

> <well>
C11

> <supplier_cmpd_name>
ADX 47273

> <ctcr_id>
7228

> <supplier_cmpd_id>
T2053

> <smiles>
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{DX4727,ADX-47273,ADX47273,851881-60-2,851881602,"ADX 47273",UNII-4C4P7L0W63,UNII4C4P7L0W63,CHEMBL381055,4C4P7L0W63,cc-252,cc252,SCHEMBL193680,GTPL1420,AOB2848,DTXSID80234386,HMS3884J14,BCP03476,EX-A1
123,EXA1123,ZINC9576498,ABP001172,BDBM50187649,MFCD17167026,s2690,AKOS027255083,ACN-001372,ACN001372,B,T2053,S2690}

> <pdid>
PD010885

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11383075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7882   -3.0088    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  3  0
  4 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19148

> <plate>
PLATE 009

> <well>
C12

> <supplier_cmpd_name>
Degrasyn

> <ctcr_id>
850

> <supplier_cmpd_id>
T6300

> <smiles>
CCCC(NC(=O)C(=Cc1cccc(Br)n1)C#N)c2ccccc2

> <pd_targets>
{USP9X,UCHL1,USP5}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family","Cysteine protease C12 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C12: Ubiquitin C-terminal hydrolase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",Deubiquitination,"Transcriptiona
l activity of SMAD2/SMAD3:SMAD4 heterotrimer","UCH proteinases","Ub-specific processing proteases","Downregulation of SMAD2/3:SMAD4 transcriptional activity"}

> <broad_targets>
{JAK2,UCHL5,USP14,USP9X}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{CHEMBL2138527,HMS3655P14,BCP02590,T6300,S2243,Degrasyn,WP1130,"Degrasyn (WP1130)"}

> <pdid>
PD003660

> <targets>
{DUB,Bcr-Abl}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{72757535}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 N   0  0
    9.3943   -1.3075    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 C   0  0
    6.9027   -4.3967    0.0000 F   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.3735   -0.6373    0.0000 C   0  0
   -6.2395    0.8567    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19149

> <plate>
PLATE 009

> <well>
C13

> <supplier_cmpd_name>
CFMTI

> <ctcr_id>
12592

> <supplier_cmpd_id>
T3482

> <smiles>
c1(c(nccc1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C1CC1

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CFMTI,864864-17-5,864864175,CHEMBL578995,GTPL6341,SCHEMBL1499981,BCP18264,BDBM50301824,ZINC13983188,AKOS028114902,CS-5757,CS5757,HY-100402,HY100402,C-365,C365,L023899,Q27075881,T3482}

> <pdid>
PD050672

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11175501}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2440    0.0000 N   0  0
   -7.7117    6.1057    0.0000 C   0  0
   -7.2460    7.5316    0.0000 C   0  0
   -5.7460    7.5292    0.0000 N   0  0
   -5.2847    6.1019    0.0000 C   0  0
   -8.1258    8.7465    0.0000 C   0  0
   -9.0982    0.7427    0.0000 C   0  0
   -9.0991   -0.7573    0.0000 F   0  0
  -10.3970    1.4931    0.0000 F   0  0
  -10.3976   -0.0067    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
   -0.0140    5.9954    0.0000 C   0  0
   -0.0217    7.4954    0.0000 N   0  0
   -1.3245    8.2388    0.0000 C   0  0
   -2.6197    7.4823    0.0000 C   0  0
   -2.6122    5.9823    0.0000 N   0  0
   -1.3094    5.2389    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 19 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19150

> <plate>
PLATE 009

> <well>
C14

> <supplier_cmpd_name>
Radotinib

> <ctcr_id>
11153

> <supplier_cmpd_id>
T2328

> <smiles>
Cc1c(cc(cc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F)Nc1nccc(n1)c1nccnc1

> <pd_targets>
{ABL1,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 
receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Intracellular signaling by second messengers","Leishmania infection","PIP3 activates AKT signaling","Parasite infection","Negative regulation of th
e PI3K/AKT network","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{Radotinib,926037-48-1,926037481,supect,IY-5511,IY5511,Radotinib(IY-5511),Radotinib(IY5511),UNII-I284LJY110,UNIII284LJY110,I284LJY110,"926037-48-1 (free base)","926037481 (free base)",IY5511HCl,"Radot
inib (INN)","Radotinib (IY-5511)","Radotinib (IY5511)","Radotinib; IY-5511;","Radotinib; IY5511;",GTPL7814,SCHEMBL3359952,CHEMBL4297524,DTXSID90239069,AOB8,T2328}

> <pdid>
PD046857

> <targets>
{Bcr-Abl,Bcr-Abl1}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{16063245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
    1.6265    6.5039    0.0000 C   0  0
    1.1199    7.9105    0.0000 C   0  0
    2.0885    9.0558    0.0000 N   0  0
    3.5647    8.7895    0.0000 C   0  0
    4.0722    7.3780    0.0000 C   0  0
    3.1036    6.2327    0.0000 C   0  0
   -0.3564    8.1763    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19151

> <plate>
PLATE 009

> <well>
C15

> <supplier_cmpd_name>
FTIDC

> <ctcr_id>
12593

> <supplier_cmpd_id>
T3483

> <smiles>
C1CC(=CCN1C(=O)N(C(C)C)C)c1nnn(c1C)c1c(nccc1)F

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FTIDC,873551-53-2,873551532,CHEMBL502882,SCHEMBL658737,GTPL6363,BCP18262,BDBM50273942,ZINC40979996,AKOS025142035,NCGC00387221-01,NCGC0038722101,HY-100405,HY100405,CS-0018798,CS0018798,F-190,F190,Q270
77753,T3483}

> <pdid>
PD049623

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11245287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 22 28  1  1
 21 29  1  6
 20 30  1  1
 13 31  1  0
 12 32  1  0
  3 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19152

> <plate>
PLATE 009

> <well>
C16

> <supplier_cmpd_name>
Scutellarin

> <ctcr_id>
11517

> <supplier_cmpd_id>
T2789

> <smiles>
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)O

> <pd_targets>
{NA,UGT1A1,ABCC2,ABCG2,SLCO2B1,HTR7}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Hydrolase,Transferase,"Primary active transporter","Electrochemical transporter","Family A G protein-coupled receptor","ATP-binding cassette","SLC superfamily o
f solute carriers","Small molecule receptor (family A GPCR)","ABCC subfamily","ABCG subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"UDP glucuronosyltransferases (UGT)","ATP-binding cassette transporter family","SLC superfamily of solute carriers","G protein-coupled receptors","ABCC subfamily","ABCG
 subfamily","SLCO family of organic anion transporting polypeptides","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Diseases of metabolism","Disorders of transmembrane transporters","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Infect
ious disease","Metabolic disorders of biological oxidation enzymes","ABC transporter disorders","Abacavir transmembrane transport","Transport of vitamins",nucleosides,"and related molecules","Leishman
ia infection","Defective UGT1A1 causes hyperbilirubinemia","Defective ABCC2 causes DJS","Transport of organic anions","Leishmania parasite growth and survival","Anti-inflammatory response favouring Le
ishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scutellarin,27740-01-8,27740018,Breviscapin,Scutellarein-7-glucuronide,Scutellarein7glucuronide,Breviscapine,Scutellarein-7beta-D-glucuronide,Scutellarein7betaDglucuronide,Scutellarein-7beta-D-glucur
onoside,Scutellarein7betaDglucuronoside,Scutellarein-7-O-beta-D-glucuronide,Scutellarein7ObetaDglucuronide,UNII-16IGP0ML9A,UNII16IGP0ML9A,"SCUTELLAREIN 7-O-GLUCURONIDE","SCUTELLAREIN 7OGLUCURONIDE","S
cutellarein 7-O","Scutellarein 7O",T2789,T3242}

> <pdid>
PD056398

> <targets>
{Akt,STAT}

> <classes>
{"JAK/STAT Signaling","PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{185617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   -6.5359  -15.7399    0.0000 C   0  0
   -6.5355  -14.2399    0.0000 C   0  0
   -7.8347  -13.4901    0.0000 C   0  0
   -5.2361  -13.4889    0.0000 C   0  0
   -5.2358  -11.9881    0.0000 C   0  0
   -3.9364  -11.2372    0.0000 C   0  0
   -3.9361   -9.7363    0.0000 C   0  0
   -5.2352   -8.9865    0.0000 C   0  0
   -2.6366   -8.9854    0.0000 C   0  0
   -2.6363   -7.4845    0.0000 C   0  0
   -1.3369   -6.7336    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -2.6357   -4.4829    0.0000 C   0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 21  1  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19153

> <plate>
PLATE 009

> <well>
C17

> <supplier_cmpd_name>
Vitamin E

> <ctcr_id>
1544

> <supplier_cmpd_id>
T1648

> <smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <pd_targets>
{MAPT,TTPA,KMT2A,MEN1,GSTP1,LMNA,CAT}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Enzyme,"Other nuclear protein",Reader,Transferase,Oxidoreductase,Bromodomain}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of vitamins and cofactors","Biological oxidations",Mitotic,"RNA Polym
erase II Transcription","Metabolism of fat-soluble vitamins","Phase II - Conjugation of compounds","M Phase","Generic Transcription Pathway","Vitamin E","Glutathione conjugation","Mitotic Metaphase an
d Anaphase","FOXO-mediated transcription","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear 
Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5,DGKA,NR1I2,PPP2CA,PPP2CB,PRKCA,PRKCB,SEC14L2,SEC14L3,SEC14L4}

> <broad_moa>
{"LDL oxidation inhibitor","PKC inhibitor"}

> <synonyms>
{LPHATOCHOPHERO,DL-ALPHA-TOCOPHEROL,DLALPHATOCOPHEROL,10191-41-0,10191410,"VITAMIN E",alpha-tochopherol,alphatochopherol,all-rac-alpha-Tocopherol,allracalphaTocopherol,(+-)-alpha-Tocopherol,(+)alphaTo
copherol,UNII-7QWA1RIO01,UNII7QWA1RIO01,"2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol","2,5,7,8tetramethyl2(4,8,12trimethyltridecyl)3,4dihydrochromen6ol",7QWA1RIO01,CHEMBL4
9563,.alpha.-Tocophe,.alpha.Tocophe,T1648,TMA2394,310039,"Vitamin E",DL-±-Tocopherol,alpha-TOCHOPHEROL}

> <pdid>
PD001954

> <targets>
{}

> <classes>
{"vitamin E"}

> <pubchem_cids>
{2116}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2879   -5.2349    0.0000 C   0  0
    2.5834   -5.9910    0.0000 C   0  0
    2.5758   -7.4910    0.0000 C   0  0
    3.8871   -5.2475    0.0000 N   0  0
    5.1833   -6.0040    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    6.4916   -3.7596    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7841   -6.0156    0.0000 C   0  0
    9.0880   -5.2740    0.0000 C   0  0
   10.3822   -6.0322    0.0000 C   0  0
   10.3726   -7.5322    0.0000 C   0  0
   11.6668   -8.2905    0.0000 Cl  0  0
    9.0688   -8.2739    0.0000 C   0  0
    7.7746   -7.5156    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 15  1  0
 25 19  2  0
  6 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19154

> <plate>
PLATE 009

> <well>
C18

> <supplier_cmpd_name>
Ipatasertib

> <ctcr_id>
6785

> <supplier_cmpd_id>
T6252

> <smiles>
CC(C)NCC(C(=O)N1CCN(CC1)c2ncnc3C(O)CC(C)c23)c4ccc(Cl)cc4

> <pd_targets>
{AKT2,AKT3,AKT1,PRKG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family","AGC protein kinase PKG family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family","Protein kinase G (PKG) family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Hemostasis,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Platelet homeostasis","Signaling by Insulin receptor","G
eneric Transcription Pathway","Nitric oxide stimulates guanylate cyclase","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","cGMP effects","IRS-mediated signalling","Regulatio
n of TP53 Activity","PI3K Cascade","Regulation of TP53 Expression and Degradation","PKB-mediated events","Regulation of TP53 Degradation","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3,PRKG1}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{MFCD22124514,SCHEMBL19867534,HMS3656F12,HMS3672G19,NCGC00387830-03,NCGC0038783003,AK174371,DA-33608,DA33608,SY272632,FT-0773211,FT0773211,T6252,S2808,Ipatasertib,GDC-0068}

> <pdid>
PD017093

> <targets>
{Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{74078320}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
   10.0987    3.7983    0.0000 H   0  3
    7.5987    3.7983    0.0000 Cl  0  5
    5.0987    3.7983    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 S   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2111    6.5099    0.0000 C   0  0
   -3.5939    7.8779    0.0000 C   0  0
   -4.4689    9.0963    0.0000 O   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 17 10  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
M  CHG  4   1   1   2  -1   3  -1  10   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19155

> <plate>
PLATE 009

> <well>
C19

> <supplier_cmpd_name>
Thiamine hydrochloride

> <ctcr_id>
1649

> <supplier_cmpd_id>
T0894

> <smiles>
[H+].[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

> <pd_targets>
{ALD,AMPC,TGR,CA1,THIB,HSP90AA1,CA2,CA6,TPK1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Lyase,Transferase}

> <pathway_chembl>
{Enzymes,"Other protein targets","Carbonic anhydrases","Heat shock proteins"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Transport of small molecules",Metabolism,"Cytokine Signaling in Immune system",Mitotic,"O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Metabo
lism of vitamins and cofactors","Signaling by Interleukins","Mitotic G2-G2/M phases","Erythrocytes take up carbon dioxide and release oxygen","Metabolism of water-soluble vitamins and cofactors","Inte
rleukin-12 family signaling","G2/M Transition","Vitamin B1 (thiamin) metabolism","Interleukin-12 signaling","Centrosome maturation","Gene and protein expression by JAK-STAT signaling after Interleukin
-12 stimulation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{SLC19A2,SLC19A3,TPK1}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"vitamin B1",AKOS015896335,"THIAMINE HYDROCHLORIDE",67-03-8,67038,"Aneurine hydrochloride","Thiamine HCL","Vitamin B1 hydrochloride","Thiamine chloride hydrochloride","Betalin S","Thiamine dichloride
",Beatine,Begiolan,Benerva,Bethiazine,T0894,Prestw-631,"Thiamine hydrochloride"}

> <pdid>
PD010200

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46856306,6202,517305}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   13.2524   -0.5550    0.0000 Cl  0  0
   10.7524   -0.5550    0.0000 Cl  0  0
    6.4878   -5.2574    0.0000 N   0  0
    6.4934   -3.7574    0.0000 C   0  0
    6.8046   -2.3560    0.0000 C   0  0
    8.2524   -2.7481    0.0000 C   0  0
    7.8603   -4.1959    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -4.0238    3.4635    0.0000 C   0  0
   -4.4873    4.8901    0.0000 O   0  0
   -4.9055    2.2500    0.0000 N   0  0
   -4.0238    1.0365    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 25 16  2  0
 25 26  1  0
 26 27  2  0
 27 14  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19156

> <plate>
PLATE 009

> <well>
C20

> <supplier_cmpd_name>
MK-2206 dihydrochloride

> <ctcr_id>
1270

> <supplier_cmpd_id>
T1952

> <smiles>
Cl.Cl.NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6

> <pd_targets>
{AKT1,AKT3,AKT2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{K220,1032350-13-2,1032350132,"MK-2206 dihydrochloride","MK2206 dihydrochloride","MK-2206 2HCl","MK2206 2HCl",MK2206,"MK-2206 HCl salt","MK2206 HCl salt",UNII-Q34I3E28IO,UNIIQ34I3E28IO,"MK 2206",Q34I3
E28IO,C25H21N5O,"MK 2206 2HCl","AHU377 calcium salt",PubChem22473,1032349-77-1,1032349771,"MK 2206 dihydrochloride",C25H21N5O.HCl,cc-295,cc295,C25H21N5O.,T1952,S1078,"MK-2206 2HCl",MK-2206,"MK-2206 (d
ihydrochloride)"}

> <pdid>
PD003288

> <targets>
{Akt,AKT,Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{46930998}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19157

> <plate>
PLATE 009

> <well>
C21

> <supplier_cmpd_name>
Phenylindione

> <ctcr_id>
1662

> <supplier_cmpd_id>
T0514

> <smiles>
O=C1C(c2ccccc2)C(=O)c3ccccc13

> <pd_targets>
{MAPT,TP53,CYP3A4,NS1,FTL,MAPK1,CYP1A2,LMNA,TGR,ALOX5,VKORC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome 
P450 family 1","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family",Lipoxygenases,"Mitogen-act
ivated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Metabolism,"Vesicle-mediated transport","Immune System","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Metabolism of lipids","Membrane Trafficking","
Innate Immune System","Biological oxidations",Mitotic,"Metabolism of vitamins and cofactors","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Biosynthes
is of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","M Phase","Metabolism of fat-soluble vit
amins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 
(TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Metabolism of vitamin K","Post NMDA receptor activation events","p53
-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream o
f NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived 13-series resolvins","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformatio
n","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VKORC1}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{phenindione,83-12-5,83125,"2-Phenyl-1,3-indandione","2Phenyl1,3indandione","2-Phenyl-1H-indene-1,3(2H)-dione","2Phenyl1Hindene1,3(2H)dione",Rectadione,Dindevan,Phenylindanedione,Phenylindione,Athromb
on,Diophindane,Emandione,Fenhydren,Phenhydren,Phenillin,Phenyline,Theradione,Danedion,Fenilin,Hedulin,P,T0514,1500477,Prestw-538,PHENINDIONE,Phenindione}

> <pdid>
PD001807

> <targets>
{Others}

> <classes>
{anticoagulant,Others}

> <pubchem_cids>
{4760}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    9.8941   -8.8675    0.0000 C   0  0
   10.0994   -7.3817    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    9.6577   -4.9951    0.0000 C   0  0
   11.1448   -5.1913    0.0000 C   0  0
   11.4178   -6.6662    0.0000 N   0  0
    8.9324   -3.6822    0.0000 Cl  0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0000    3.0000    0.0000 F   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    7.4046   -9.1739    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 16 26  1  0
 26 27  1  0
  9 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19158

> <plate>
PLATE 009

> <well>
C22

> <supplier_cmpd_name>
Uprosertib

> <ctcr_id>
12594

> <supplier_cmpd_id>
T6849

> <smiles>
Cn1c(c(cn1)Cl)c1c(oc(c1)C(=O)N[C@@H](Cc1cc(c(cc1)F)F)CN)Cl

> <pd_targets>
{RPS6KB1,AKT1,AKT3,ROCK1,AKT2,SGK1,RPS6KA1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase AKT family","AGC protein kinase DMPK family","AGC protein kinase SGK family","AGC protein
 kinase PKC family","AGC protein kinase p70 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","Akt (Protein kinase B","PKB) family","DMPK family","SGK family","p70 subfamily","Rho kinase","RSK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Developmental Biology","Immune System","MTOR signalling","RNA Polymerase II Transcription","Nervous system development","Signaling by Receptor
 Tyrosine Kinases","Innate Immune System","mTORC1-mediated signalling","Generic Transcription Pathway","Axon guidance","Signaling by Insulin receptor","Toll-like Receptor Cascades","Transcriptional Re
gulation by TP53","Semaphorin interactions","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Activity","Sema4D in semaphorin signaling","IRS-mediated sig
nalling","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","MAP kinase activation","R
egulation of TP53 Degradation","PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Uprosertib,1047634-65-0,1047634650,GSK2141795,UNII-ZXM835LQ5E,UNIIZXM835LQ5E,"Uprosertib (GSK2141795)",GSK2141795C,GSK-2141795,ZXM835LQ5E,GSK795,"Uprosertib (USAN:INN)","Uprosertib (USAN/INN)",SCHEMB
L168584,"Uprosertib, GSK2141795",GTPL7902,CHEMBL3137336,BCP28204,EX-A15,EXA15,T6849}

> <pdid>
PD047342

> <targets>
{Akt,Akt1,Akt2,Akt3}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{51042438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
   13.3061    0.1027    0.0000 Cl  0  0
   10.8058    3.9580    0.0000 C   0  0
   10.1976    2.5869    0.0000 C   0  0
    8.7053    2.4269    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.1608   -2.8252    0.0000 C   0  0
    8.8523   -0.2391    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19159

> <plate>
PLATE 009

> <well>
D3

> <supplier_cmpd_name>
Lincomycin hydrochloride monohydrate

> <ctcr_id>
2885

> <supplier_cmpd_id>
T1235

> <smiles>
Cl.CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O

> <pd_targets>
{ALB,RPLJ,AMPC}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{AKOS026750075,A841491,Lincomix,859-18-7,859187,Frademicina,"Lincomycin (hydrochloride hydrate)","Lincomix 20",Lincolcina,Lincocin,"Pura Ject 100","Lincolnensin, hydrochloride",U-10149A,U10149A,"Antib
iotic 124a, hydrochloride","U 10149a",MFCD00083647,NSC,T1277,T1235,S2479,"Lincomycin hydrochloride","Lincomycin hydrochloride monohydrate","Lincomycin HCl"}

> <pdid>
PD013336

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53395255,21872023}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.3342   -4.5421    0.0000 C   0  0
    6.4049   -6.0405    0.0000 C   0  0
    5.1427   -6.8509    0.0000 C   0  0
    5.2134   -8.3492    0.0000 Cl  0  0
    3.8097   -6.1630    0.0000 C   0  0
    3.7390   -4.6647    0.0000 C   0  0
    2.4063   -3.9763    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19160

> <plate>
PLATE 009

> <well>
D4

> <supplier_cmpd_name>
SB216763

> <ctcr_id>
5668

> <supplier_cmpd_id>
T3077

> <smiles>
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4ccc(Cl)cc4Cl

> <pd_targets>
{CCNA1,CCNA2,CDK2,MAPK1,CCNB1,CCNB2,CCNB3,CDK1,NFO,THPO,USP2,GMNN,GSK3B,MAPT,CYP2C19,MEX-5,ALD,HTT,HBB,GSK3A,KMT2A,MEN1,NFKB1,APEX1,HIF1A,CYP3A4,CYP2C9,LMNA,RORC,POLB,CCND1,CDK4,RECQL,FTL,CYP1A2,LEF,C
YP2D6,POS-1,PAX8}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Transcription factor","Secreted protein","Epigenetic regulator","Other nuclear protein",Kinase,Hydrolase,Protease,"Cytochrome P450",Reader,"Nu
clear receptor","Protein Kinase","Cysteine protease","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Metallo protea
se","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Metallo 
protease MAE clan","Cytochrome P450 family 2D","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Cysteine protease C19 family","CMGC protein kinase GSK family","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Metallo protease M34 family","Cytochrome P450 2D6","CMGC protein kinase CDC2
 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: 
Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CYP3 family","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","CYP1 family","Mitogen-activated protein
 kinases (MAP kinases)","C19: Ubiquitin-specific protease","Glycogen synthase kinase (GSK) family","ERK subfamily","GSK subfamily"}

> <pathway_reactome>
{"Immune System",Hemostasis,"Gene expression (Transcription)","Cell Cycle",Disease,"Neuronal System",Metabolism,"DNA Repair","Cellular responses to external stimuli","Vesicle-mediated transport","Inna
te Immune System","Platelet activation","signaling and aggregation","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Cyto
kine Signaling in Immune system","Base Excision Repair","Cellular responses to stress","Metabolism of lipids","Membrane Trafficking","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation
)","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compou
nds","Neutrophil degranulation","Signaling by Interleukins","Resolution of Abasic Sites (AP sites)","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase"
,"trans-Golgi Network Vesicle Budding","Uptake and actions of bacterial toxins","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","G1/S Transition","SARS-CoV-1 Infection","Act
ivation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Interleukin-1 family signaling","Resolution of AP sites via the
 multiple-nucleotide patch replacement pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Transcri
ptional regulation by RUNX1","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","MyD88 cascade initiated on plasma membrane","Regulatio
n of TP53 Activity","Activation of the pre-replicative complex","SARS-CoV-1 Genome Replication and Transcription","Post NMDA receptor activation events",Xenobiotics,"Regulation of MECP2 expression and
 activity","Interleukin-1 signaling","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and
 platelet function","RUNX3 Regulates Immune Response and Cell Migration","MAP kinase activation","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Activation of A
MPK downstream of NMDARs","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inact
ivated"}

> <broad_targets>
{CCNA2,CDK2,GSK3A,GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{280744-09-4,280744094,"SB 216763","3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione","3(2,4Dichlorophenyl)4(1methyl1Hindol3yl)1Hpyrrole2,5dione",SB216763,SB-216763,"3-(2,4-dichl
orophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione","3(2,4dichlorophenyl)4(1methylindol3yl)pyrrole2,5dione",C19H12Cl2N2O2,1H-Pyrrole-2,1HPyrrole2,5-dione,5dione,3-(2,3(2,4-dichlorophenyl)-4-,4dichloro
phenyl)4,T3077,1616,S1075}

> <pdid>
PD002648

> <targets>
{GSK-3,GSK3}

> <classes>
{}

> <pubchem_cids>
{176158}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    7.6961    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    3.8971    8.2500    0.0000 C   0  0
    5.1961    7.5000    0.0000 C   0  0
    5.1961    6.0000    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    3.8617    2.2505    0.0000 C   0  0
    5.1782    4.5303    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18  5  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32  9  1  0
 32 33  1  6
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19161

> <plate>
PLATE 009

> <well>
D5

> <supplier_cmpd_name>
Oxytetracycline

> <ctcr_id>
3347

> <supplier_cmpd_id>
T0895

> <smiles>
Cl.CN(C)[C@H]1C2[C@@H](O)C3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{oxytetracycline,Terramycin,Oxyterracine,Oxytetracyclin,Oxymycin,Terrafungine,79-57-2,79572,Oxyterracin,Oxitetraciclina,Oxitetracyclin,Adamycin,Biostat,Geomycin,Ryomycin,Oxitetracyclinum,Oxytetracycli
num,"Oxytetracycline (anhydrous)",Oxyterracyne,1500457,OXYTETRACYCLINE}

> <pdid>
PD009901

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite,HSV}

> <classes>
{antibacterial,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54675779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 S   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
   -0.0436   -3.3826    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  2  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19162

> <plate>
PLATE 009

> <well>
D6

> <supplier_cmpd_name>
TDZD-8

> <ctcr_id>
3784

> <supplier_cmpd_id>
T6187

> <smiles>
CN1SC(=O)N(Cc2ccccc2)C1=O

> <pd_targets>
{GSK3A,GSK3B,RORC,FFP,REP,CCNB1,CCNB2,CCNB3,CDK1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor",Transferase,"Protein Kinase","Nuclear hormone receptor subfamily 1","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F",
"CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Anti-infective targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphan
s","Viral protein targets","Glycogen synthase kinase (GSK) family","Coronavirus (CoV) proteins","GSK subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","SARS-CoV-1 Infection","Transcriptional regulati
on by RUNX3","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 Genome Replication and Transcription","Replicatio
n of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DZD,TDZD-8,TDZD8,327036-89-5,327036895,"4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione","4Benzyl2methyl1,2,4thiadiazolidine3,5dione","GSK-3beta Inhibitor I","GSK3beta Inhibitor I","TDZD 8","1,2,4-
Thiadiazolidine-3,5-dione, 2-methyl-4-(phenylmethyl)-","1,2,4Thiadiazolidine3,5dione, 2methyl4(phenylmethyl)","NP 01139",MFCD04973552,"GSK-3beta Inhibitor I;NP 01139","GSK3beta Inhibitor I;NP 01139",t
hiadiazolidinone-8,thiadiazolidinone8,1,2,T6187,"EMD 361540",361540}

> <pdid>
PD013035

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{4124851}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 60  0  0  1  0            999 V2000
    3.8722  -11.2500    0.0000 C   0  0
    5.1745  -10.5056    0.0000 C   0  0
    5.1818   -9.0048    0.0000 C   0  0  1  0  0  0
    3.8849   -8.2511    0.0000 O   0  0
    3.8897   -6.7502    0.0000 C   0  0
    2.5928   -5.9965    0.0000 O   0  0
    5.1913   -6.0031    0.0000 C   0  0  2  0  0  0
    6.4882   -6.7568    0.0000 C   0  0
    5.1961   -4.5023    0.0000 C   0  0  1  0  0  0
    4.2323   -3.3518    0.0000 O   0  0
    2.7539   -3.6103    0.0000 C   0  0  1  0  0  0
    2.2359   -5.0181    0.0000 C   0  0
    0.7578   -5.2734    0.0000 C   0  0  1  0  0  0
   -0.7261   -5.4925    0.0000 C   0  0
    1.7332   -6.3871    0.0000 O   0  0
    1.2858   -7.8189    0.0000 C   0  0
   -0.2024   -4.1210    0.0000 C   0  0  1  0  0  0
   -1.6805   -4.3764    0.0000 O   0  0
    0.3155   -2.7133    0.0000 C   0  0  2  0  0  0
   -0.6447   -1.5609    0.0000 C   0  0
    1.7936   -2.4579    0.0000 O   0  0
    6.4977   -3.7551    0.0000 C   0  0  2  0  0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.5025   -2.2543    0.0000 C   0  0  1  0  0  0
    5.2033   -1.5029    0.0000 O   0  0
    5.2036   -0.0021    0.0000 C   0  0  2  0  0  0
    6.5043    0.7452    0.0000 O   0  0
    6.5075    2.2452    0.0000 C   0  0  2  0  0  0
    7.8082    2.9923    0.0000 C   0  0
    5.2102    2.9980    0.0000 C   0  0
    3.9095    2.2509    0.0000 C   0  0  1  0  0  0
    3.9062    0.7509    0.0000 C   0  0  1  0  0  0
    2.6055    0.0038    0.0000 O   0  0
    2.6098    3.0015    0.0000 N   0  0
    1.3102    2.2525    0.0000 C   0  0
    2.6105    4.5015    0.0000 C   0  0
    7.8041   -1.5072    0.0000 C   0  0  2  0  0  0
    9.1224   -0.7916    0.0000 C   0  0
    6.4898   -0.7844    0.0000 O   0  0
    9.1010   -2.2609    0.0000 C   0  0
    9.0963   -3.7617    0.0000 C   0  0  1  0  0  0
   10.3932   -4.5154    0.0000 C   0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.4955   -3.7574    0.0000 N   0  0
    7.4604   -2.6079    0.0000 O   0  0
    8.9385   -2.8678    0.0000 C   0  0
   10.4166   -2.6074    0.0000 O   0  0
   11.3818   -3.7566    0.0000 C   0  0
   12.8599   -3.4962    0.0000 C   0  0
   13.8251   -4.6455    0.0000 O   0  0
   15.3024   -4.3853    0.0000 C   0  0
    7.7899   -6.0097    0.0000 C   0  0  2  0  0  0
    9.0868   -6.7634    0.0000 C   0  0
    6.4882   -6.7568    0.0000 C   0  0  1  0  0  0
    5.1913   -6.0031    0.0000 O   0  0
    6.4835   -8.2576    0.0000 C   0  0  1  0  0  0
    6.4437   -9.7571    0.0000 C   0  0
    7.7667   -7.4809    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  6
 31 34  1  1
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 43 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56  3  1  0
 56 57  1  1
 56 58  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19163

> <plate>
PLATE 009

> <well>
D7

> <supplier_cmpd_name>
Roxithromycin

> <ctcr_id>
2115

> <supplier_cmpd_id>
T1151

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <pd_targets>
{MLNR,ADRA1B,RPLJ}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Monoamine receptor","M
otilin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Motilin receptor",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Amine ligand-binding receptors",Adrenoceptors}

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{RESTW85,roxithromycin,Rulide,Roxithromycine,Roxithromycinum,Roxitromicina,80214-83-1,80214831,"RU 965","RU 28965",UNII-21KOF230FA,UNII21KOF230FA,RU-965,RU965,Rulid,CHEBI:48935,21KOF230FA,RU-28965,RU2
8965,9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin,9(O((2Methoxyethoxy)methyl)oxime)erythromycin,"(9E)-erythromycin 9-(O-((2-methoxyet","(9E)erythromycin 9(O((2methoxyet",1503276,Prestw-854,ROXITHR
OMYCIN,Roxithromycin}

> <pdid>
PD001009

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6915744}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
   -2.6026    7.5020    0.0000 C   0  0
   -3.9010    8.2533    0.0000 C   0  0
   -3.8995    9.7533    0.0000 N   0  0
   -2.5998   10.5021    0.0000 C   0  0
   -2.5983   12.0021    0.0000 N   0  0
   -1.3015    9.7509    0.0000 C   0  0
   -1.3029    8.2509    0.0000 N   0  0
    0.0006   10.4974    0.0000 C   0  0
    0.0046   11.9974    0.0000 O   0  0
    1.2985    9.7439    0.0000 N   0  0
    2.6005   10.4904    0.0000 C   0  0
    3.8989    9.7392    0.0000 C   0  0
    5.1987   10.4879    0.0000 C   0  0
    5.2001   11.9879    0.0000 C   0  0
    3.9018   12.7392    0.0000 N   0  0
    2.6021   11.9904    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19164

> <plate>
PLATE 009

> <well>
D8

> <supplier_cmpd_name>
AZD2858

> <ctcr_id>
662

> <supplier_cmpd_id>
T1957

> <smiles>
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4

> <pd_targets>
{GSK3B,CCNE1,CCNE2,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{AZD2858,486424-20-8,486424208,AZD-2858,"AZD 2858",CHEMBL2177161,"486424-20-8 (free base)","486424208 (free base)","GSK-3 inhibition","GSK3 inhibition",GTPL8478,SCHEMBL3327702,C21H23N7O3S,AOB6850,EX-A
707,EXA707,CHEBI:167652,HMS3653E04,HMS3886P11,BCP08089,2237AH,BDBM50397745,MFCD26397072,s7253,ZINC34299752,T1957,S7253}

> <pdid>
PD010380

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10138980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 54  0  0  1  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0  1  0  0  0
    4.4104   -3.6614    0.0000 O   0  0
    3.4441   -4.8097    0.0000 C   0  0  1  0  0  0
    3.9521   -6.2211    0.0000 C   0  0
    2.9840   -7.3668    0.0000 C   0  0  1  0  0  0
    1.9881   -8.4884    0.0000 C   0  0
    4.4471   -7.5929    0.0000 O   0  0
    5.4157   -6.4476    0.0000 C   0  0
    1.5077   -7.1012    0.0000 C   0  0  1  0  0  0
    0.5395   -8.2469    0.0000 O   0  0
    0.9995   -5.6899    0.0000 C   0  0  2  0  0  0
   -0.4768   -5.4243    0.0000 C   0  0
    1.9677   -4.5442    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0  1  0  0  0
    6.4969   -3.7508    0.0000 O   0  0
    7.7946   -4.5047    0.0000 C   0  0  2  0  0  0
    9.0943   -3.7556    0.0000 O   0  0
   10.3928   -4.5065    0.0000 C   0  0  2  0  0  0
   11.6923   -3.7573    0.0000 C   0  0
   10.3918   -6.0065    0.0000 C   0  0
    9.0923   -6.7556    0.0000 C   0  0  1  0  0  0
    7.7937   -6.0048    0.0000 C   0  0  1  0  0  0
    6.4942   -6.7539    0.0000 O   0  0
    9.0882   -8.2564    0.0000 N   0  0
    7.7876   -9.0037    0.0000 C   0  0
   10.3855   -9.0096    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0  1  0  0  0
    9.0804   -0.7186    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
   -0.0164    1.4691    0.0000 C   0  0
    2.6163    1.4692    0.0000 O   0  0
    7.7633   -2.9800    0.0000 O   0  0
    6.4645   -3.7303    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  1
 31 34  1  6
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48  3  1  0
 48 49  1  6
 48 50  1  0
 37 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19165

> <plate>
PLATE 009

> <well>
D9

> <supplier_cmpd_name>
Clarithromycin

> <ctcr_id>
6484

> <supplier_cmpd_id>
T1434

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <pd_targets>
{KCNH2,CYP3A4,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,MAPK1,SLCO1B1,ABCB1,SLCO1B3,RPLJ}

> <pathway_gtopdb>
{"Ion channel",Enzyme,Transporter,"Voltage-gated ion channel","Cytochrome P450","Ligand-gated ion channel",Kinase,"Electrochemical transporter","Primary active transporter","Potassium channels","Cytoc
hrome P450 family 3","GABA-A receptor","Protein Kinase","SLC superfamily of solute carriers","ATP-binding cassette","Voltage-gated potassium channel","Cytochrome P450 family 3A","CMGC protein kinase g
roup","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Potassium cha
nnels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Immune System","Cardiac conduction","Metabolism of lipids","Innate Immune System","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","Biosynthesis o
f specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Metabolism of steroids","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) C
ascade","Bile acid and bile salt metabolism","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","MAP kinase
 activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{clarithromycin,81103-11-9,81103119,Biaxin,6-O-Methylerythromycin,6OMethylerythromycin,Klaricid,"6-O-Methylerythromycin a","6OMethylerythromycin a",Clarithromycine,Clathromycin,Abbott-56268,Abbott5626
8,"Erythromycin, 6-O-methyl-","Erythromycin, 6Omethyl",A-56268,A56268,Macladin,Clarith,Klacid,Kofron,Veclam,Clarithromycinum,Naxy,TE-031,TE031,Bi,T1434,SAM001246748,1504231,Prestw-1378,Clarithromycin,
CPD000466382,CLARITHROMYCIN}

> <pdid>
PD001219

> <targets>
{Antibiotic,Autophagy,Bacterial,Cytochrome P450}

> <classes>
{antibacterial,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{84029}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.1517    0.8676    0.0000 S   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 N   0  0
  -11.6458    1.8288    0.0000 N   0  3
  -12.2583    0.4596    0.0000 O   0  5
  -12.5257    3.0436    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19166

> <plate>
PLATE 009

> <well>
D10

> <supplier_cmpd_name>
AR-A014418

> <ctcr_id>
3645

> <supplier_cmpd_id>
T1881

> <smiles>
COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-])=O)cc1

> <pd_targets>
{AURKB,GSK3B,CDK2,CDK5,GSK3A,ATG4B,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","CMGC protein kinase group","AGC protein kinase group","Other protein kinase AUR family","CMGC protein kinase GSK family","CMGC protein kin
ase CDK family","AGC protein kinase RSK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","AGC: Cont
aining PKA",PKG,"PKC families","Other protein kinases","Glycogen synthase kinase (GSK) family","Cyclin-dependent kinase (CDK) family","C54: Aut2 peptidase","RSK family","Aurora kinase (Aur) family","G
SK subfamily","CDK1 subfamily","CDK5 subfamily","p70 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Autophagy,"Signal Transduction",Mitotic,"Infectious disease","RNA Polymerase II Transcription",Macroautophagy,"MTOR signalling","M Phase","SARS-
CoV Infections","Generic Transcription Pathway","mTORC1-mediated signalling","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","Mitotic Anaphase","SARS-CoV-1
 Genome Replication and Transcription","Regulation of TP53 Activity","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome","Regulation of TP53 Expression and Degradation","Regulatio
n of TP53 Activity through Phosphorylation","Regulation of TP53 Degradation"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{"SK3?? INHIBITOR VII",AR-A014418,ARA014418,487021-52-3,487021523,"GSK-3beta Inhibitor VIII","GSK3beta Inhibitor VIII","N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA","N(4METHOXYBENZYL)N'(5NIT
RO1,3THIAZOL2YL)UREA",1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea,1(4methoxybenzyl)3(5nitrothiazol2yl)urea,"1-((4-methoxyphenyl)methyl)-3-(5-nitro-1,3-thiazol-2-yl)urea","1((4methoxyphenyl)methyl)
3(5nitro1,3thiazol2yl)urea",AR-AO-14418,ARAO14418,T1881,"EMD 361549",S7435,361549,"AR-A 014418"}

> <pdid>
PD008274

> <targets>
{GSK-3}

> <classes>
{}

> <pubchem_cids>
{448014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 28  0  0  1  0            999 V2000
   17.7129   -0.0020    0.0000 Cl  0  5
   12.7120    0.6826    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.5076    1.7335    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0  1  0  0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   15.2129   -0.0020    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  7 11  1  1
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 15 17  1  0
 14 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 18  1  0
 27 28  1  6
M  CHG  2   1  -1  29   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19167

> <plate>
PLATE 009

> <well>
D11

> <supplier_cmpd_name>
Lincomycin hydrochloride

> <ctcr_id>
356

> <supplier_cmpd_id>
T1277

> <smiles>
[Cl-].CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O.[H+]

> <pd_targets>
{ALB,RPLJ,AMPC}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{RESTW30,"Lincomycin hydrochloride",Lincocin,"Pura Ject 100",NCGC00159326-02,NCGC0015932602,"Lincolnensin, hydrochloride",DSSTox_CID_27780,DSSToxCID27780,DSSTox-CID-27780,"DSSTox CID 27780",DSSTox_RID
_82556,DSSToxRID82556,DSSTox-RID-82556,"DSSTox RID 82556",DSSTox_GSID_47803,DSSToxGSID47803,DSSTox-GSID-47803,"DSSTox GSID 47803","Antibiotic 124a, hydrochloride",Lincogap,"U 10149a","Lincocin Hydroch
loride",MFCD00083647,EI,Prestw-302}

> <pdid>
PD013336

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64710,45489770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1954   -3.0153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 C   0  0  2  0  0  0
    6.4811   -5.2721    0.0000 O   0  0
    7.7749   -6.0311    0.0000 C   0  0  2  0  0  0
    9.0792   -5.2901    0.0000 C   0  0  1  0  0  0
    9.0896   -3.7902    0.0000 C   0  0  2  0  0  0
    7.7958   -3.0312    0.0000 C   0  0  1  0  0  0
    7.8062   -1.5312    0.0000 O   0  0
   10.3938   -3.0492    0.0000 O   0  0
   10.3730   -6.0491    0.0000 O   0  0
    7.7645   -7.5311    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -4.9928   -1.7666    0.0000 C   0  0  1  0  0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 10 17  1  6
  5 18  1  1
  4 19  1  6
  3 20  1  1
 20 21  1  0
  1 22  1  1
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 26 31  1  6
 30 32  1  6
 29 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 34 42  1  0
 33 43  1  6
 43 44  1  0
 44 28  1  0
 28 45  1  1
 27 46  1  0
 46 23  1  0
 27 47  1  6
 25 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 24 51  1  6
 51 52  1  0
 51 53  1  0
 50 54  1  6
 25 55  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19168

> <plate>
PLATE 009

> <well>
D12

> <supplier_cmpd_name>
Ginsenoside Rg2

> <ctcr_id>
11894

> <supplier_cmpd_id>
T2873

> <smiles>
[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O[C@@H]1[C@@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(C1)C)(CC[C@@H](C2(C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside RG2",52286-74-5,52286745,"Chikusetsusaponin I","Prosapogenin C2",UNII-5R89LAS235,UNII5R89LAS235,CHEBI:77151,5R89LAS235,MFCD00210511,"(20S)Ginsenoside Rg2",CHEMBL505747,HY-N0602,HYN0602,"
Ginsenoside Rg2, analytical standard",s9117,AKOS037514673,ZINC23880875,T2873,"Ginsenoside Rg2"}

> <pdid>
PD018632

> <targets>
{GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{21599924}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -6.1646   -0.7552    0.0000 O   0  0
   -8.5424    0.2930    0.0000 C   0  0
   -9.2686   -1.0049    0.0000 C   0  0
  -10.7363   -0.6954    0.0000 C   0  0
  -10.8955    0.7961    0.0000 C   0  0
   -9.5261    1.4084    0.0000 S   0  0
  -12.1957    1.5440    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19169

> <plate>
PLATE 009

> <well>
D13

> <supplier_cmpd_name>
KKL-10

> <ctcr_id>
12595

> <supplier_cmpd_id>
T4222

> <smiles>
Cc1ccc(cc1)c1nnc(o1)NC(=O)c1ccc(s1)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KL1,KKL-10,KKL10,952849-76-2,952849762,"5-bromo-N-(5-(p-tolyl)-1,3,4-oxadiazol-2-yl)thiophene-2-carboxamide","5bromoN(5(ptolyl)1,3,4oxadiazol2yl)thiophene2carboxamide","KKL 10; KKL10",SCHEMBL17717028
,BCP28965,ZINC12515229,CS-6883,CS6883,HY-101865,HY101865,F2473-0404,F24730404,"5-Bromo-N-(5-p-tolyl-1,3,4-oxadiazol-2-yl)thiophene-2-carboxamide","5BromoN(5ptolyl1,3,4oxadiazol2yl)thiophene2carboxamid
e",5-bromo,5bromo,T4222}

> <pdid>
PD087501

> <targets>
{"ribosome rescue"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{16854524}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5987    3.0047    0.0000 C   0  0
    2.7413    1.5242    0.0000 N   0  0
    4.2095    1.2170    0.0000 C   0  0
    4.9554    2.5185    0.0000 C   0  0
    3.9482    3.6300    0.0000 N   0  0
   -2.6020    5.9998    0.0000 N   0  0
   -2.6023    7.5007    0.0000 C   0  0
   -3.9017    8.2517    0.0000 C   0  0
   -3.9019    9.7525    0.0000 N   0  0
   -5.2013   10.5035    0.0000 C   0  0
   -5.2038   12.0036    0.0000 N   0  0
   -6.5040   12.7515    0.0000 C   0  0
   -7.8018   11.9995    0.0000 C   0  0
   -7.7995   10.4995    0.0000 C   0  0
   -6.4993    9.7515    0.0000 C   0  0
   -9.1043   12.7452    0.0000 N   0  3
  -10.4011   11.9913    0.0000 O   0  0
   -9.1093   14.2452    0.0000 O   0  5
   -6.5063   14.2515    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 26 33  1  0
M  CHG  2  30   1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19170

> <plate>
PLATE 009

> <well>
D14

> <supplier_cmpd_name>
CHIR98014

> <ctcr_id>
12596

> <supplier_cmpd_id>
T3074

> <smiles>
c1cc(c(cc1Cl)Cl)c1nc(ncc1c1[nH]ccn1)NCCNc1nc(c(cc1)[N+](=O)[O-])N

> <pd_targets>
{GSK3B,GSK3A,CCNB1,CCNB2,CCNB3,CDK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{556813-39-9,556813399,CHIR-98024,CHIR98024,CT-98024,CT98024,CHEMBL1080901,SCHEMBL4394521,DTXSID90433308,BCP13710,EX-A3193,EXA3193,ABP000489,BDBM50313013,ZINC44136098,AKOS016011284,AK120785,AS-56196,A
S56196,CHIR98014(CT98014)/,FT-0664506,FT0664506,Z-3284,Z3284,J-015916,J015916,T3074,CHIR98014}

> <pdid>
PD018745

> <targets>
{GSK-3¦Á/¦Â,"p70 S6K"}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{9957049}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    2.8168    0.1000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 N   0  0
   -1.3786   -3.8595    0.0000 N   0  0
   -4.2150   -6.5101    0.0000 C   0  0
   -5.4726   -7.1644    0.0000 C   0  0
   -4.1825   -7.9296    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.3712   -0.4376    0.0000 C   0  0
    5.6766    1.0310    0.0000 O   0  0
    6.4913   -1.4365    0.0000 N   0  0
    7.9168   -0.9668    0.0000 C   0  0
    9.0377   -1.9636    0.0000 C   0  0
   10.4614   -1.4913    0.0000 C   0  0
   10.7643   -0.0222    0.0000 C   0  0
   12.1880    0.4501    0.0000 F   0  0
    9.6434    0.9746    0.0000 N   0  0
    8.2197    0.5023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 14 24  2  0
 24  7  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19171

> <plate>
PLATE 009

> <well>
D15

> <supplier_cmpd_name>
BMS-754807

> <ctcr_id>
4392

> <supplier_cmpd_id>
T2349

> <smiles>
CC1(CCCN1c2nn3cccc3c(Nc4cc([nH]n4)C5CC5)n2)C(=O)Nc6ccc(F)nc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS75480,SCHEMBL14860927,AKOS026750442,NCGC00389276-02,NCGC0038927602,DB-058305,DB058305,FT-0685177,FT0685177,S1124,BMS-754807}

> <pdid>
PD063338

> <targets>
{"Trk receptor",IGF-1R,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{71548617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    1.5076   -8.2513    0.0000 N   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -5.1852    3.0090    0.0000 O   0  0
   -3.8939    0.7546    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 14 23  2  0
 23 10  1  0
 23 24  1  0
 24  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19172

> <plate>
PLATE 009

> <well>
D16

> <supplier_cmpd_name>
TWS119

> <ctcr_id>
2176

> <supplier_cmpd_id>
T2166

> <smiles>
Nc1cccc(c1)c2[nH]c3ncnc(Oc4cccc(O)c4)c3c2

> <pd_targets>
{GSK3B,EIF2AK2,JUN,MYC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","CMGC protein kinase GSK family","Other protein kinase PEK family","Other protein kinase
 PKR"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Glycogen synthase kinase (GSK) family","Other protein kinases","GSK 
subfamily","PEK family","Other PEK family kinases"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Influenza Infection","SARS-CoV-1 Infection","NS1 Mediated Effects on Host Pathways","SARS-CoV-1 Genome Replication and Transcription","Inhibition o
f PKR","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{GSK3B,JUN,MYC}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{TWS119,601514-19-6,601514196,TWS-119,"3-((6-(3-Aminophenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenol","3((6(3Aminophenyl)7Hpyrrolo(2,3d)pyrimidin4yl)oxy)phenol","TWS 119","GSK inhibitor XII","3-((6
-(3-AMINOPHENYL)-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)OXY)PHENOL","3((6(3AMINOPHENYL)7HPYRROLO(2,3D)PYRIMIDIN4YL)OXY)PHENOL",3-(6-(3-aminophenyl)-7H-pyrrolo(2,3(6(3aminophenyl)7Hpyrrolo(2,3-d)pyrimidin-4-y
loxy),3d)pyrimidin4yloxy),T2166,"EMD 361554",361554}

> <pdid>
PD010966

> <targets>
{Autophagy,GSK-3}

> <classes>
{Autophagy,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{9549289}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -2.6918    6.1103    0.0000 N   0  0
   -3.1555    7.5368    0.0000 N   0  0
   -4.6547    7.5362    0.0000 C   0  0
   -5.6586    8.6508    0.0000 C   0  0
   -7.1258    8.3387    0.0000 C   0  0
   -7.5891    6.9120    0.0000 C   0  0
   -6.5852    5.7975    0.0000 N   0  0
   -5.1180    6.1096    0.0000 N   0  0
   -9.0570    6.5997    0.0000 C   0  0
  -10.0627    7.7126    0.0000 C   0  0
  -11.5294    7.3982    0.0000 C   0  0
  -11.9904    5.9708    0.0000 C   0  0
  -10.9848    4.8578    0.0000 C   0  0
   -9.5181    5.1723    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  6  1  0
 28 29  2  0
 29  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19173

> <plate>
PLATE 009

> <well>
D17

> <supplier_cmpd_name>
AMG-208

> <ctcr_id>
6105

> <supplier_cmpd_id>
T6260

> <smiles>
COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1

> <pd_targets>
{MET,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 3A","Tyrosine protein kinase Met family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) recept
or family"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Metabolism of lipids","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","Semaphorin interactions","Biosynthe
sis of DHA-derived SPMs","Sema4D in semaphorin signaling","Biosynthesis of maresins","Sema4D mediated inhibition of cell attachment and migration","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{MG20,AMG-208,AMG208,1002304-34-8,1002304348,"AMG 208",UNII-Y2SR66P7VM,UNIIY2SR66P7VM,Y2SR66P7VM,CHEBI:90626,C22H17N5O2,"Triazolopyridazine, 4",3cd8,cc-218,cc218,CHEMBL496102,SCHEMBL9910136,BDBM24470,
AMG-208/AMG208,AMG208/AMG208,DTXSID70143039,QCR-184,QCR184,BCP01384,EX-A4656,EXA4656,ABP000136,NSC766288,NSC801016,T6260,S1316}

> <pdid>
PD004808

> <targets>
{c-Met,c-Met/HGFR,"Cytochrome P450"}

> <classes>
{Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24864821}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 43  0  0  0  0            999 V2000
    5.6344   -6.9282    0.0000 O   0  0
    5.3497   -5.4554    0.0000 C   0  0
    6.3738   -4.3594    0.0000 N   0  0
    5.6479   -3.0468    0.0000 C   0  0
    6.2748   -1.6841    0.0000 O   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.9908   -4.8201    0.0000 C   0  0
    2.6721   -5.5365    0.0000 C   0  0
    1.3985   -4.7665    0.0000 C   0  0
    0.2789   -5.7646    0.0000 N   0  0
    0.8821   -7.1371    0.0000 C   0  0
    0.2652   -8.5044    0.0000 C   0  0
    1.1409   -9.7223    0.0000 C   0  0
    2.6334   -9.5729    0.0000 C   0  0
    3.2503   -8.2056    0.0000 C   0  0
    2.3746   -6.9877    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4476   -2.9002    0.0000 C   0  0
   -0.6591   -4.1763    0.0000 C   0  0
    0.8402   -4.1314    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -2.3073    3.4959    0.0000 O   0  0
   -3.9246    1.4620    0.0000 N   0  0
   -5.1006    2.3932    0.0000 C   0  0
   -6.4951    1.8403    0.0000 C   0  0
   -6.7135    0.3563    0.0000 C   0  0
   -5.5375   -0.5749    0.0000 C   0  0
   -4.1431   -0.0220    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 11  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
 29 19  1  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19174

> <plate>
PLATE 009

> <well>
D18

> <supplier_cmpd_name>
LY2090314

> <ctcr_id>
906

> <supplier_cmpd_id>
T1755

> <smiles>
O=C1NC(=O)C(=C1c2cnc3ccccn23)c4cn5CCN(Cc6cccc4c56)C(=O)N7CCCCC7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL362588,603281-60-3,603281603,SCHEMBL19075511,DTXSID20461492,BDBM50150702,S7063,LY2090314}

> <pdid>

> <targets>
{GSK-3}

> <classes>
{}

> <pubchem_cids>
{11294864}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7896    6.0103    0.0000 O   0  0
    7.7874    7.5111    0.0000 C   0  0
    6.4858    8.2566    0.0000 C   0  0
    6.4805    9.7566    0.0000 C   0  0
    7.7770   10.5112    0.0000 N   0  0
    9.0786    9.7657    0.0000 C   0  0
   10.3750   10.5202    0.0000 N   0  0
    9.0838    8.2657    0.0000 C   0  0
   10.3855    7.5203    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 F   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 14  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24  9  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29  4  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19175

> <plate>
PLATE 009

> <well>
D19

> <supplier_cmpd_name>
BMS-777607

> <ctcr_id>
6140

> <supplier_cmpd_id>
T2699

> <smiles>
CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4

> <pd_targets>
{PDGFRA,AXL,FLT3,MET,KDR,KIT,MERTK,TYRO3,LCK,MST1R,NTRK2,RET,NTRK1,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Met family",
"Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEG
F (vascular endothelial growth factor) receptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology",Hemostasis,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinase
s","Nervous system development","Cell surface interactions at the vascular wall","Infectious disease",Mitotic,"Signaling by PDGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Axon 
guidance","Signaling by KIT in disease","HIV Infection","Signaling by MST1","Signaling by NTRKs","M Phase","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascad
e","Semaphorin interactions","Drug resistance of KIT mutants","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","RET signaling","Mitotic Metaphase and Anaphase","Imatinib-resistant PDGFR 
mutants","IRS-mediated signalling","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesi
s","Activation of TRKA receptors","Signalling to ERKs","Mitotic Anaphase","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surface rec
eptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Prolonged ERK activation events","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation","ARMS-mediated 
activation"}

> <broad_targets>
{AXL,MERTK,MET,MST1R,TYRO3}

> <broad_moa>
{"AXL kinase inhibitor","c-Met inhibitor","FLT3 inhibitor","hepatocyte growth factor receptor inhibitor","macrophage migration inhibiting factor inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{BMS-777607,BMS777607,1025720-94-8,1025720948,"BMS 777607",1196681-44-3,1196681443,ASLAN-002,ASLAN002,UNII-A3MMS6HDO1,UNIIA3MMS6HDO1,A3MMS6HDO1,"BMS 817378",BMS777606,cc-417,cc417,MLS006010958,C25H19C
lF2N4O4,CHEMBL460702,GTPL7953,SCHEMBL2588311,BDBM28031,CHEBI:91409,DTXSID50145278,EX-A,EXA,T2699,S1561}

> <pdid>
PD010971

> <targets>
{MEK,Axl,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{24794418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7779  -10.2231    0.0000 C   0  0
   -3.2036  -11.6088    0.0000 C   0  0
   -1.7164  -11.8043    0.0000 O   0  0
   -0.8035  -10.6141    0.0000 C   0  0
   -1.3778   -9.2284    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 11  1  0
  7 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19176

> <plate>
PLATE 009

> <well>
D20

> <supplier_cmpd_name>
AZD1080

> <ctcr_id>
3512

> <supplier_cmpd_id>
T1741

> <smiles>
Oc1[nH]c2ccc(cc2c1c3ccc(CN4CCOCC4)cn3)C#N

> <pd_targets>
{CDK5,MINK1,CDK1,CLK4,GSK3B,PRKD2,PIM3,DYRK3,CDK7,CAMK2G,SGK2,CDK2,CAMK2A,MARK2,STK17A,DYRK1B,GSK3A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family","STE protein kinase STE20
 family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK
2 family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK family","CMGC protein kinase CDK5 subfamily","STE protein kinase MSN subfamily","CMGC protein kin
ase CDC2 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases
","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","Glycogen synthase kinase (GSK) family","Protein kinase D (PKD) family","PIM family","Dual
-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK2 family","SGK family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CDK5 subfamily","MSN subfamily
","CDK1 subfamily","GSK subfamily","Dyrk2 subfamily","CDK7 subfamily","MARK subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle",Disease,Metabolism,"Neuronal System","Transport of small molecules","RNA Polymerase II Transcription","Cellular
 responses to stress",Mitotic,"Infectious disease","Metabolism of lipids","Transmission across Chemical Synapses","Ion channel transport","Generic Transcription Pathway","Cellular Senescence","Regulat
ion of mitotic cell cycle","SARS-CoV Infections","Sphingolipid metabolism","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmission","Stimuli-sensing channels","Transcriptional
 Regulation by TP53","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Sphingolipid de novo biosynthesis","HIV Life Cycle","Activation o
f NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SARS-CoV-1 Genome Replication and Transcription"
,"Late Phase of HIV Life Cycle","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the 
SARS-CoV-1 genome","Transcription of the HIV genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Degradation","APC:Cdc20 media
ted degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Deg
radation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD1080,612487-72-6,612487726,AZD-1080,AZ-11548415,AZ11548415,"AZD 1080",UNII-0TII45R8IJ,UNII0TII45R8IJ,0TII45R8IJ,2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2hydroxy3(5(
morpholinomethyl)pyridin2yl)1Hindole5carbonitrile,CHEMBL1969664,2-Hydroxy-3-(5-(morpholin-4-ylmethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2Hydroxy3(5(morpholin4ylmethyl)pyridin2yl)1Hindole5carbonitr
ile,2-Hydr,2Hydr,T1741,S7145}

> <pdid>
PD010598

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{135564570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   14.6162   -4.2584    0.0000 C   0  0
   13.1478   -4.5647    0.0000 N   0  0
   12.1471   -3.4462    0.0000 C   0  0
   12.6155   -2.0212    0.0000 O   0  0
   10.6779   -3.7527    0.0000 C   0  0
   10.2119   -5.1785    0.0000 C   0  0
    8.7441   -5.4878    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.2083   -2.9456    0.0000 C   0  0
    9.6761   -2.6362    0.0000 C   0  0
   10.1421   -1.2105    0.0000 F   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 N   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 18 30  1  0
 30 15  1  0
 30 31  1  0
 31 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19177

> <plate>
PLATE 009

> <well>
D21

> <supplier_cmpd_name>
Capmatinib

> <ctcr_id>
1678

> <supplier_cmpd_id>
T1963

> <smiles>
CNC(=O)c1ccc(cc1F)c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{capmatinib,1029712-80-8,1029712808,INCB28060,INC-280,INC280,UNII-TY34L4F9OZ,UNIITY34L4F9OZ,INCB-28060,"Capmatinib (INCB28060)",INC28060,NVP-INC280-NX,NVPINC280NX,NVP-INC280,NVPINC280,TY34L4F9OZ,"INCB
 28060","1029712-80-8 (free base)","1029712808 (free base)",C23H17FN6O,Tabrecta,"benzamide hcl","Capmatinib (USAN)",Capmat,T4260,T1963,S2788,"Capmatinib 2HCl",Capmatinib}

> <pdid>
PD012871

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25145656}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4401    0.0000 C   0  0
    4.9463   -3.2436    0.0000 O   0  0
    4.4672   -5.8785    0.0000 N   0  0
    3.2312   -6.7270    0.0000 C   0  0
    3.0348   -8.2141    0.0000 C   0  0
    1.6487   -8.7875    0.0000 C   0  0
    1.4524  -10.2746    0.0000 Br  0  0
    0.4591   -7.8739    0.0000 C   0  0
    0.6554   -6.3869    0.0000 C   0  0
    2.0415   -5.8134    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19178

> <plate>
PLATE 009

> <well>
D22

> <supplier_cmpd_name>
BIO-acetoxime

> <ctcr_id>
7754

> <supplier_cmpd_id>
T6787

> <smiles>
CC(=O)O\N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34

> <pd_targets>
{GSK3A,GSK3B,CCNB1,CCNB2,CCNB3,CDK1,AHR,CDK5,CDK5R1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{"Other protein targets","Aryl hydrocarbon receptor"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IOACETOXIM,BIO-Acetoxime,BIOAcetoxime,667463-85-6,667463856,"indirubin deriv. 8a","BIO-acetoxime (GSK-3 Inhibitor X)","BIOacetoxime (GSK3 Inhibitor X)",740841-15-0,740841150,"(2Z,3E)-3-(acetoxyimino)
-6'-bromo-(2,3'-biindolinylidene)-2'-one","(2Z,3E)3(acetoxyimino)6'bromo(2,3'biindolinylidene)2'one",6-BROMOINDIRUBIN-3'-ACETOXIME,6BROMOINDIRUBIN3'ACETOXIME,"6-bromoindirubin-3 -acetoxime","6bromoind
irubin3 acetoxime",BDBM7402,CHEMBL4,"EMD 361551",361551}

> <pdid>
PD015697

> <targets>
{GSK-3,Apoptosis,HSV}

> <classes>
{Anti-infection,Apoptosis,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{135398521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 S   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -7.7876    6.0110    0.0000 N   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -6.4885    9.7609    0.0000 O   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -3.8882    8.2587    0.0000 C   0  0
   -2.5902    7.5068    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19179

> <plate>
PLATE 009

> <well>
E3

> <supplier_cmpd_name>
Pyrithioxin

> <ctcr_id>
11057

> <supplier_cmpd_id>
T0905

> <smiles>
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{PYRITINOL,Pyrithioxin,1098-97-1,1098971,Pyrithioxine,Bonifen,Encefabol,Piritinol,Bonol,"Pyridoxine disulfide","Vitamin B6 disulfide",Epocan,Dipyridoxolyldisulfide,Pyridoxine-5-disulfide,Pyridoxine5di
sulfide,C16H20N2O4S2,UNII-AK5Q5FZH2R,UNIIAK5Q5FZH2R,AK5Q5FZH2R,4-Pyridinemethanol,4Pyridinemethanol,3,3',T0905}

> <pdid>
PD000290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14190}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    9.6577   -4.9951    0.0000 C   0  0
   11.1448   -5.1913    0.0000 C   0  0
   11.4178   -6.6662    0.0000 N   0  0
   10.0994   -7.3817    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    7.4046   -9.1739    0.0000 Cl  0  0
    9.8941   -8.8675    0.0000 C   0  0
    8.9324   -3.6822    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 14 23  1  0
 23 24  1  0
  7 25  1  0
  4 26  1  0
  1 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19180

> <plate>
PLATE 009

> <well>
E4

> <supplier_cmpd_name>
Afuresertib

> <ctcr_id>
11427

> <supplier_cmpd_id>
T1911

> <smiles>
c1(cnn(c1c1c(sc(c1)C(=O)N[C@@H](Cc1cc(ccc1)F)CN)Cl)C)Cl

> <pd_targets>
{AKT1,AKT2,AKT3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Afuresertib,1047644-62-1,1047644621,GSK2110183C,"Afuresertib free base","Afuresertib (GSK2110183)",UNII-8739X25QI3,UNII8739X25QI3,"GSK 2110183C",ASB183,ASB-183,GSK-2110183C,"1047644-62-1 (free base)"
,"1047644621 (free base)",8739X25QI3,"Afuresertib HCl",GSK2110183,"Afuresertib (USAN:INN)",Afu,T1911}

> <pdid>
PD012538

> <targets>
{Akt,Akt1,Akt2,Akt3,PKC,ROCK}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Cell Cycle/DNA Damage,Cytoskeleton,Epigenetics,PI3K/Akt/mTOR,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{46843057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    7.7858    7.5171    0.0000 C   0  0
    6.4833    9.7657    0.0000 C   0  0
    7.7815   10.5188    0.0000 C   0  0
    7.7793   12.0196    0.0000 C   0  0
    9.0775   12.7727    0.0000 C   0  0
   10.3779   12.0250    0.0000 C   0  0
    9.0754   14.2735    0.0000 C   0  0
   10.3736   15.0266    0.0000 C   0  0
   10.3714   16.5274    0.0000 C   0  0
   11.6696   17.2805    0.0000 C   0  0
   11.6675   18.7805    0.0000 C   0  0
   12.9700   16.5328    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19181

> <plate>
PLATE 009

> <well>
E5

> <supplier_cmpd_name>
Menatetrenone

> <ctcr_id>
11150

> <supplier_cmpd_id>
T2336

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

> <pd_targets>
{FFP,MAPT,TGR,MAPK1,ALD,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Transferase,Kinase,"Cysteine protease","Protein Kinase","Cysteine protease CA clan","CMGC protein kinase group","Cysteine protease C1A family","CMGC protein 
kinase MAPK family","CMGC protein kinase ERK1","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor
 subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Receptors,"Nuclear hormone receptors","1I. Vitamin D r
eceptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Immune System","Transmission across Chemical Synapses","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Activ
ation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstrea
m of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification"
,SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{6041-00-5,6041005,menatetrenone,"vitamin K2",Menaquinone-4,Menaquinone4,863-61-6,863616,"Menaquinone 4",Kefton-2,Kefton2,"Vitamin MK 4",Kaytwo,"Menaquinone K4",Menatetrenona,Menatetrenonum,11032-49-8
,11032498,"2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone","2Methyl3transtetraprenyl1,4naphthoquinone",MK-4,MK4,UNII-27Y876D139,UNII27Y876D139,2-Met,2Met,T2336,Menatetrenone}

> <pdid>
PD000198

> <targets>
{"VK2 analog"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5282367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5988   -1.5004    0.0000 C   0  0  2  0  0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    7.7982    1.4971    0.0000 C   0  0
    9.1502    0.8774    0.0000 C   0  0
   10.1528    1.9930    0.0000 N   0  0
    9.4016    3.2914    0.0000 N   0  0
    7.9347    2.9781    0.0000 C   0  0
    1.2718   -2.2619    0.0000 C   0  0
    1.2670   -3.7619    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
  1 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19182

> <plate>
PLATE 009

> <well>
E6

> <supplier_cmpd_name>
AT13148

> <ctcr_id>
11741

> <supplier_cmpd_id>
T2482

> <smiles>
[C@](O)(c1ccc(cc1)Cl)(c1ccc(cc1)c1cn[nH]c1)CN

> <pd_targets>
{AKT3,AKT1,AKT2,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB1,RPS6KB2,MAPKAPK2,ROCK1,ROCK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CAMK protein kinase group","AGC protein kinase AKT family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein
 kinase DMPK family","AGC protein kinase MSK subfamily","CAMK protein kinase MAPKAPK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Akt (Protein kinase B","PKB) family","MAPK-Activated Protein Kinase (MAPK
APK) family","MAPKAPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Generic Transcription Pathwa
y","Signaling by Insulin receptor","Toll-like Receptor Cascades","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Ac
tivity","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","PI3K Cascade","MAP kinase activation","Regulation of TP53 Degradation","
PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3,ROCK1,ROCK2,SGK3}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{AT13148,1056901-62-2,1056901622,AT-13148,UNII-A49037RP1E,UNIIA49037RP1E,(S)-1-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethanol,(S)1(4(1HPyrazol4yl)phenyl)2amino1(4chlorophenyl)ethanol,A4
9037RP1E,(1S)-2-amino-1-(4-chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethanol,(1S)2amino1(4chlorophenyl)1(4(1Hpyrazol4yl)phenyl)ethanol,SCHEMBL851471,CHEMBL3544960,BCP08961,EX-A1797,EXA1797,2231AH,T24
82}

> <pdid>
PD021580

> <targets>
{Akt,"S6 Kinase",ROCK,PKA,Akt1,Akt2,Akt3,ROCK1,ROCK2,"p70 S6K",RSK1,SGK3,"Ribosomal S6 Kinase (RSK)"}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/Checkpoint,GPCR/G Protein,Metabolism,PI3K/Akt/mTOR signaling,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,MAPK/ERK Pathway,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK
,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{24905401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 Br  0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19183

> <plate>
PLATE 009

> <well>
E7

> <supplier_cmpd_name>
chlophenadione

> <ctcr_id>
3670

> <supplier_cmpd_id>
T0360

> <smiles>
Brc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <pd_targets>
{NPC1,KMT2A,MEN1,GAA,FTL,RAB9A,ALOX5}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,Reader,Hydrolase,Bromodomain,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","3.2.1.- Glycosidases","Chromatin modifying enzymes","SLC65 NPC-type cholesterol transporters","2.1.1.43 Histone methyltransferases (HMTs)","
Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism","RNA Polymerase II Transcription","Plasma li
poprotein clearance","Diseases of carbohydrate metabolism","Generic Transcription Pathway","LDL clearance","Glycogen storage diseases","Transcriptional regulation by RUNX1","Glycogen storage disease t
ype II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Vesicle-mediated transport","Signal Transduction",Metabolism,"Membrane Trafficking","Signaling by
 Rho GTPases","Metabolism of lipids","trans-Golgi Network Vesicle Budding","Rho GTPase cycle","Biosynthesis of specialized proresolving mediators (SPMs)","Golgi Associated Vesicle Biogenesis","RHOBTB 
GTPase Cycle","Biosynthesis of DPA-derived SPMs","RHOBTB3 ATPase cycle","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{BROMINDIONE,1146-98-1,1146981,Fluidane,Halinone,Bromophenindione,Haldinone,p-Bromindione,pBromindione,Bromindionum,p-Bromphenylindandione,pBromphenylindandione,"2-(p-Bromophenyl)-1,3-indandione","2(p
Bromophenyl)1,3indandione","2-(4-Bromophenyl)-1,3-indandione","2(4Bromophenyl)1,3indandione","2-(4-bromophenyl)indene-1,3-dione","2(4bromophenyl)indene1,3dione",UNII-OQZ7BND2QN,UNIIOQZ7BND2QN,2-(,2(,T
1515,T0360,1505414,Bromindione,chlophenadione}

> <pdid>
PD000425

> <targets>
{}

> <classes>
{anticoagulant}

> <pubchem_cids>
{14369}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
   -6.4988   -5.2492    0.0000 O   0  0
   -5.1999   -5.9994    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 24 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 19 38  1  0
 13 39  1  1
 12 40  1  6
 11 41  1  1
  5 42  1  1
  4 43  1  1
  3 44  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19184

> <plate>
PLATE 009

> <well>
E8

> <supplier_cmpd_name>
Methyl hesperidin

> <ctcr_id>
10962

> <supplier_cmpd_id>
T0228

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2C(=O)C[C@H](Oc2c1)c1cc(c(cc1)OC)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Methylhesperidin,Methyl-Hesperidin,MethylHesperidin,UNII-K324U7386B,UNIIK324U7386B,CHEBI:81056,K324U7386B,DSSTox_CID_841,DSSToxCID841,DSSTox-CID-841,"DSSTox CID 841",DSSTox_RID_75821,DSSToxRID75821,D
SSTox-RID-75821,"DSSTox RID 75821",DSSTox_GSID_20841,DSSToxGSID20841,DSSTox-GSID-20841,"DSSTox GSID 20841","CCRIS 4278",CAS-11013-97-1,CAS11013971,CHEMBL3184988,DTXSID7020841,HY-N0165,HYN0165,Tox21_20
2328,Tox21202328,Tox21-202328,"Tox21 202328",Tox21_302739,Tox21302739,Tox21-302739,"Tox21 302739",ZINC79216850,AKOS015,T0228,"Methyl hesperidin"}

> <pdid>
PD055218

> <targets>
{Akt,PKC}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{5284419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   15.6028   -2.9751    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   16.8982   -0.7232    0.0000 O   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19185

> <plate>
PLATE 009

> <well>
E9

> <supplier_cmpd_name>
Retinyl acetate

> <ctcr_id>
1864

> <supplier_cmpd_id>
T0685

> <smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <pd_targets>
{MAPT,ALDH1A1,FTL,CYP3A4,HPGD,HSD17B10,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,Oxidoreductase,Protease,"Cytochrome P450","Electrochemical transporter","Cysteine protease","Cytochrome P450 family 3","SLC superfa
mily of solute carriers","Cysteine protease CA clan","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Vesicle-mediated transport","Transmission across Chemical Synapses","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Metabolism of amino acids and 
derivatives","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Bi
osynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Recycling of bile acids and
 salts","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"9-cis Retinol Acetate","9cis Retinol Acetate","Retinol acetate","Retinol acetate;Vitamin A acetate",29584-22-3,29584223,"13-cis-Retinyl acetate","13cisRetinyl acetate","9-cis-Retinol acetate;9-cis-V
itamin A acetate","9cisRetinol acetate;9cisVitamin A acetate",34356-31-5,34356315,Spectrum_001302,Spectrum001302,Spectrum-001302,"Spectrum 001302",Spectrum2_000501,Spectrum2000501,Spectrum2-000501,"Sp
ectrum2 000501",Spectrum3_001187,Spectrum3001187,Spectrum3-001187,"Spectrum3 001187",Spectrum4_000770,Spectrum4000770,Spectrum4-000770,"Spectrum4 000770",SCHEMBL21,T0685,S4083,"Retinyl acetate","Vitam
in A Acetate"}

> <pdid>
PD001096

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4760   -2.2250    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1557   -4.4845    0.0000 C   0  0
    6.4537   -5.2364    0.0000 O   0  0
    3.8551   -5.2334    0.0000 N   0  0
    3.8524   -6.7342    0.0000 C   0  0
    5.1526   -7.4839    0.0000 C   0  0
    6.4524   -6.7335    0.0000 C   0  0
    7.7519   -7.4828    0.0000 O   0  0
    2.5518   -7.4831    0.0000 C   0  0
    2.5469   -8.9831    0.0000 C   0  0
    1.2455   -9.7290    0.0000 C   0  0
   -0.0512   -8.9748    0.0000 C   0  0
   -1.3526   -9.7207    0.0000 Cl  0  0
   -0.0464   -7.4748    0.0000 C   0  0
    1.2551   -6.7290    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 12  2  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19186

> <plate>
PLATE 009

> <well>
E10

> <supplier_cmpd_name>
Capivasertib

> <ctcr_id>
6712

> <supplier_cmpd_id>
T1920

> <smiles>
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4

> <pd_targets>
{ROCK2,AKT1,AKT3,AKT2,ROCK1,CCR5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase DMPK family","AGC protein kinase AKT family","AGC protein kinase ROCK subfamily","Membrane receptor","Family A G protein-
coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CC chemokine receptor"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","DMPK family","Akt (Protein kinase B","PKB) family","Rho kinase",Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Signal Transduction","Nervous system development","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Axon guidance"
,"Generic Transcription Pathway","Signaling by Insulin receptor","Semaphorin interactions","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Sema4D in semaphorin signaling","
Regulation of TP53 Activity","IRS-mediated signalling","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulation of TP53 Degra
dation","PKB-mediated events","PDE3B signalling",Disease,"Infectious disease","HIV Infection","HIV Life Cycle","Early Phase of HIV Life Cycle","Binding and entry of HIV virion"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{"AZD5363 RACEMATE",SCHEMBL390244,CHEMBL2325738,BDBM256834,HMS3653N19,HMS3673C21,BCP04083,EX-A1624,EXA1624,AKOS026750264,NCGC00389738-01,NCGC0038973801,AK316078,"US9492453, 13",T1920,S8019,Capivaserti
b,AZD5363}

> <pdid>
PD010264

> <targets>
{Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{42602260}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    0.4297   -3.2479    0.0000 C   0  0
    1.2948   -3.7495    0.0000 C   0  0
    1.2916   -5.2495    0.0000 O   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    3.8990   -0.7504    0.0000 C   0  0
    3.9040    0.7496    0.0000 C   0  0
    5.2054    1.4954    0.0000 C   0  0
    6.5020    0.7412    0.0000 C   0  0
    6.4972   -0.7588    0.0000 C   0  0
    5.1957   -1.5046    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19187

> <plate>
PLATE 009

> <well>
E11

> <supplier_cmpd_name>
Warfarin sodium

> <ctcr_id>
6328

> <supplier_cmpd_id>
T0815L

> <smiles>
CC(=O)CC(c1ccccc1)C2=C(O)c3ccccc3OC2=O

> <pd_targets>
{ALB,PCSK7,CYP2C9,HSD17B10,AMPC,KDM4E,ALD,ALDH1A1,VKORC1,KMT2A,MEN1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Epigenetic regulator",Protease,"Cytochrome P450",Oxidoreductase,Hydrolase,Eraser,"Serine protease","Cytochrome P450 family 2","Lysine demethylase","Serine protease SB clan"
,"Cytochrome P450 family 2C","Jumonji domain-containing","Serine protease S8B subfamily","Cytochrome P450 2C9",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","1.-.-.- Oxidoreductases","SB: Serine (S) Peptidases","CYP2 family: drug metabolising subset","1.14.11.- Histone d
emethylases","S8: Subtilisin"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Metabolism of steroids","Phase I - Functionalization of c
ompounds","Branched-chain amino acid catabolism","Metabolism of fat-soluble vitamins","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Metabolis
m of vitamin K","Recycling of bile acids and salts",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{VKORC1}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{RESTW136,warfarin,Coumadin,81-81-2,81812,Coumafen,Coumafene,Prothromadin,Zoocoumarin,"Vampirinip II",Coumarins,Coumefene,Panwarfin,Warfarine,Brumolin,Dethmor,Dethnel,Kumader,Kypfarin,Maveran,Solfarin
,Kumadu,Rosex,Athrombine-K,AthrombineK,Frass-Ratron,FrassRatron,Mar-Frin,MarFrin,Rattentrae,T0815,T0815L,1500613,Prestw-1363,Warfarin,"Warfarin sodium",WARFARIN}

> <pdid>
PD001720

> <targets>
{}

> <classes>
{rodenticide,anticoagulant}

> <pubchem_cids>
{54678486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    9.0755  -14.2726    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 N   0  0
   -5.5083    5.5410    0.0000 N   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.2496    3.1278    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19188

> <plate>
PLATE 009

> <well>
E12

> <supplier_cmpd_name>
PHT-427

> <ctcr_id>
2963

> <supplier_cmpd_id>
T2420

> <smiles>
CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)Nc2nncs2

> <pd_targets>
{GAB1,ABCB11,AKT2,AKT1,PDPK1}

> <pathway_gtopdb>
{"Unclassified protein",Transporter,Enzyme,"Primary active transporter",Kinase,"ATP-binding cassette","Protein Kinase","ABCB subfamily","AGC protein kinase group","AGC protein kinase AKT family","AGC 
protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","ABCB subfamily","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family","PDK1 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","RNA Polymerase II Transcription","Signaling by FGFR","Metabolism of
 steroids","Signaling by Insulin receptor","Generic Transcription Pathway","Signaling by FGFR1","Bile acid and bile salt metabolism","Insulin receptor signalling cascade","Transcriptional Regulation b
y TP53","Downstream signaling of activated FGFR1","Synthesis of bile acids and bile salts","IRS-mediated signalling","Regulation of TP53 Activity","PI-3K cascade:FGFR1","Synthesis of bile acids and bi
le salts via 7alpha-hydroxycholesterol","PI3K Cascade","Regulation of TP53 Expression and Degradation","PKB-mediated events","Regulation of TP53 Degradation","PDE3B signalling"}

> <broad_targets>
{AKT2,PDPK1}

> <broad_moa>
{"AKT inhibitor","pyruvate dehydrogenase inhibitor"}

> <synonyms>
{HT42,PHT-427,PHT427,1191951-57-1,1191951571,"4-dodecyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide","4dodecylN(1,3,4thiadiazol2yl)benzenesulfonamide","PHT 427",CHEMBL595583,C20H31N3O2S2,"4-Dodecyl-N-
1,3,4-thiadiazol-2-yl-benzenesulfonamide","4DodecylN1,3,4thiadiazol2ylbenzenesulfonamide","Benzenesulfonamide, 4-dodecyl-N-1,3,4-thiadiazol-2-yl-","Benzenesulfonamide, 4dodecylN1,3,4thiadiazol2yl",4-D
odecyl-N-(1,4DodecylN(1,T2420,S1556}

> <pdid>
PD010973

> <targets>
{"Akt | PDK-1",PDK-1,Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{44240850}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    7.7157   -4.1245    0.0000 Na  0  3
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 O   0  0
    3.9148   -9.7490    0.0000 P   0  0
    5.2149  -10.4971    0.0000 O   0  0
    2.6171  -10.5012    0.0000 O   0  5
    3.9172  -11.2490    0.0000 O   0  0
    3.9056   -5.2465    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    3.8971    0.7500    0.0000 N   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  6
 10 19  1  1
  9 20  1  6
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  5  1  0
 22 26  1  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  2  2  0
M  CHG  2   1   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19189

> <plate>
PLATE 009

> <well>
E13

> <supplier_cmpd_name>
Flavin mononucleotide

> <ctcr_id>
11017

> <supplier_cmpd_id>
T1331

> <smiles>
[Na+].c12c(nc3c(n1C[C@@H]([C@@H]([C@@H](COP(=O)([O-])O)O)O)O)cc(c(C)c3)C)c(=O)[nH]c(=O)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"riboflavin sodium phosphate",130-40-5,130405,"Riboflavin 5'-phosphate sodium","Riboflavin 5'phosphate sodium","RIBOFLAVIN PHOSPHATE SODIUM",FMN-Na,FMNNa,"RIBOFLAVIN 5-PHOSPHATE SODIUM","RIBOFLAVIN 5
PHOSPHATE SODIUM","Riboflavin (phosphate sodium)","Riboflavin-5'-phosphate sodium","Riboflavin5'phosphate sodium",UNII-957E53WV42,UNII957E53WV42,957E53WV4,T1331,"Flavin mononucleotide"}

> <pdid>

> <targets>
{VB2}

> <classes>
{Metabolism}

> <pubchem_cids>
{23666409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    5.9493   -1.2353    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.7538    1.3554    0.0000 C   0  0
    7.2495    1.4683    0.0000 C   0  0
    8.0952    0.2294    0.0000 C   0  0
    7.4450   -1.1224    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2481   -7.0118    0.0000 C   0  0
    5.4753   -6.2671    0.0000 C   0  0
    6.1937   -7.5839    0.0000 C   0  0
    4.8769   -8.3023    0.0000 C   0  0
    3.1611   -8.0455    0.0000 N   0  0
    5.2988   -2.5869    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21  7  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 28 32  1  0
  1 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19190

> <plate>
PLATE 009

> <well>
E14

> <supplier_cmpd_name>
Miransertib

> <ctcr_id>
11801

> <supplier_cmpd_id>
T3467

> <smiles>
c1(c(cccn1)c1n(c2c(ccc(n2)c2ccccc2)n1)c1ccc(cc1)C1(CCC1)N)N

> <pd_targets>
{CYP2C19,AKT1,CYP2C8,CYP2D6,CYP3A4,CYP1A2,CYP2C9,AKT3,AKT2}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2C","AGC protein kinase group","Cytochrome P4
50 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","AGC protein kinase AKT family","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochro
me P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CYP1 family","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Phase I -
 Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate ty
pe","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Insulin receptor signalling cascade",Xenobiotics,"Regulation of TP53 Activity","Biosynthesis of maresins","IRS-mediated sig
nalling","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Regul
ation of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{SCHEMBL2187875,CHEMBL4297188,BCP19821,miransertib,ARQ-092,ARQ092,"ARQ 092",1313881-70-7,1313881707,"1313881 70 7","AKT inhibitor 2","Miransertib free base",UNII-T1DQI1B52Y,UNIIT1DQI1B52Y,"UNII T1DQI1
B52Y",T1DQI1B52Y,"1313881-70-7 (free base)","1313881707 (free base)","1313881 70 7 (free base)","Miransertib (INN)","Miransertib (USAN)","Miransertib (WHO-","Miransertib (WHO",T3467,Miransertib}

> <pdid>
PD053553

> <targets>
{Akt,Parasite}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{53262401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 93 99  0  0  1  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0  2  0  0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0  2  0  0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0  1  0  0  0
   -4.4387   -1.7224    0.0000 C   0  0
   -5.1924   -0.4245    0.0000 C   0  0
   -4.4453    0.8762    0.0000 N   0  0
   -6.6924   -0.4274    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0  1  0  0  0
   -0.6201   -0.9922    0.0000 N   0  5
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    0.5977   -4.8133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    1.9845    1.8073    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
    0.6385    5.5929    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -0.5670    1.7896    0.0000 N   0  0
   -1.9313    1.3112    0.0000 C   0  0  1  0  0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0  1  0  0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.5588    4.0050    0.0000 C   0  0
   -5.0559    4.1112    0.0000 C   0  0
   -5.8955    2.8682    0.0000 N   0  0
   -5.7130    5.4596    0.0000 O   0  0
   -1.9845    3.7563    0.0000 C   0  0  2  0  0  0
   -2.4139    5.1932    0.0000 C   0  0
   -3.8740    5.5405    0.0000 C   0  0
   -4.3042    6.9784    0.0000 C   0  0
   -3.2742    8.0689    0.0000 N   0  0
   -5.7634    7.3255    0.0000 O   0  0
    3.3488    3.8981    0.0000 C   0  0  1  0  0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    4.3056    2.7464    0.0000 C   0  0  2  0  0  0
    5.7996    2.8594    0.0000 C   0  0
    6.4505    4.2118    0.0000 C   0  0
    7.9470    4.3252    0.0000 C   0  0
    8.7927    3.0862    0.0000 N   0  0
    8.5976    5.6768    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0  2  0  0  0
    3.6515   -4.5336    0.0000 C   0  0
    5.0971   -4.9371    0.0000 C   0  0
    5.4715   -6.3905    0.0000 C   0  0
    4.4002   -7.4404    0.0000 N   0  0
    6.9162   -6.7937    0.0000 O   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0  1  0  0  0
  -13.7987  -11.1747    0.0000 C   0  0  1  0  0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0  2  0  0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0  2  0  0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -16.5025  -12.7752    0.0000 C   0  0
  -17.5565  -13.8425    0.0000 N   0  0
  -16.8673  -15.1739    0.0000 C   0  0
  -17.3960  -16.5776    0.0000 C   0  0
  -16.4447  -17.7374    0.0000 C   0  0
  -16.9734  -19.1411    0.0000 C   0  0
  -14.9647  -17.4934    0.0000 C   0  0
  -14.0134  -18.6532    0.0000 C   0  0
  -14.4360  -16.0897    0.0000 C   0  0
  -15.3872  -14.9299    0.0000 C   0  0
   11.2938   -0.1934    0.0000 Co  0  2
   12.5931    0.5561    0.0000 C   0  0
   13.8923    1.3057    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 17 18  1  0
 18  9  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 16  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 30  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 27 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 46 52  1  0
 52 25  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 23 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 21  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 72 71  1  6
 72 73  1  0
 73 74  1  6
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  1
 78 79  1  0
 75 80  1  6
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  17  -1  69  -1  91   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19191

> <plate>
PLATE 009

> <well>
E15

> <supplier_cmpd_name>
Methylcobalamin

> <ctcr_id>
6807

> <supplier_cmpd_id>
T3136

> <smiles>
C[C@H](CNC(=O)CC[C@]\1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(/C)C3=NC(=C\C4=NC(=C(/C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/C(C)(C)[C@@H]3CCC(N)=O)O[P]([O-])(=O)O[C@
H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cobalamin,cyanocobalamin,"vitamin B-12",68-19-9,68199,s1902,CCG-270676,CCG270676,AS-13159,AS13159,AB01568252_01,AB0156825201,AB01568252-01,"AB01568252 01",T3136,S1902,Prestw-433,Methylc
obalamin,"Vitamin B12",Cyanocobalamin}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46853873}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5959   -3.0008    0.0000 N   0  0
    2.5991   -1.5008    0.0000 C   0  0
    2.9080   -0.0989    0.0000 C   0  0
    4.3565   -0.4887    0.0000 C   0  0
    3.9667   -1.9371    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
   -0.0012    3.0071    0.0000 C   0  0
    1.2954    3.7612    0.0000 C   0  0
    1.2906    5.2612    0.0000 C   0  0
   -0.0108    6.0071    0.0000 C   0  0
   -1.3074    5.2530    0.0000 C   0  0
   -6.4987    3.7473    0.0000 C   0  0
   -7.7979    2.9975    0.0000 N   0  0
   -6.4989    5.2473    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19192

> <plate>
PLATE 009

> <well>
E16

> <supplier_cmpd_name>
AZD-26

> <ctcr_id>
12597

> <supplier_cmpd_id>
T4489

> <smiles>
NC1(CCC1)c2ccc(cc2)c3ncc(cc3c4ccccc4)C(N)=O

> <pd_targets>
{AKT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZD2,AKT-IN-1,AKTIN1,CHEMBL2035040,6-(4-(1-aminocyclobutyl)phenyl)-5-phenylpyridine-3-carboxamide,6(4(1aminocyclobutyl)phenyl)5phenylpyridine3carboxamide,AZD-26,AZD26,1357158-81-6,1357158816,SYN1160,B
CP06037,BDBM50384841,ZINC84705544,NCGC00345856-01,NCGC0034585601,NCGC00345856-02,NCGC0034585602,AS-16297,AS16297,HY-18296,HY18296,CS-0007403,CS0007403,6-(4-(1-Aminocyclobutyl)phenyl)-,6(4(1Aminocyclob
utyl)phenyl),T4489}

> <pdid>
PD099011

> <targets>
{"allosteric Akt"}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{56953649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 *   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  1  16  -1
A    1
0.5Ca\S2+
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19193

> <plate>
PLATE 009

> <well>
E17

> <supplier_cmpd_name>
Calcium pantothenate

> <ctcr_id>
16208

> <supplier_cmpd_id>
T3551

> <smiles>
['0.5Ca\S2+'].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calcium pantothenate","Calcium D-pantothenate","Vitamin B5 calcium salt",HY-N0681,"D-Pantothenic acid (hemicalcium salt)","D-Pantothenic acid (hemicalcium salt)"}

> <pdid>

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
   15.5573  -24.0417    0.0000 C   0  0
   14.2598  -23.2891    0.0000 C   0  0
   14.2619  -21.7882    0.0000 C   0  0
   12.9637  -21.0352    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  5
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 27 31  1  0
M  CHG  2  22  -1  27   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19194

> <plate>
PLATE 009

> <well>
E18

> <supplier_cmpd_name>
Perifosine

> <ctcr_id>
3857

> <supplier_cmpd_id>
T2492

> <smiles>
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C

> <pd_targets>
{AKT1,MAPK14}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CMGC protein kinase group","AGC protein kinase AKT family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Akt (Protein kinase B","PKB) family","Mitogen-activated protein kinases (MAP k
inases)","p38 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","RNA Polymerase II Transcription","Innate Immune System","Generic Transcription Pathway","Toll-like Receptor Cascades","Transcriptional Regulation by
 TP53","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","MAP kinase activation","Regulat
ion of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Perifosine,157716-52-4,157716524,"157716 52 4","1,1-Dimethylpiperidin-1-ium-4-yl octadecyl phosphate","1,1Dimethylpiperidin1ium4yl octadecyl phosphate","1,1 Dimethylpiperidin 1 ium 4 yl octadecyl pho
sphate",KRX-0401,KRX0401,"KRX 0401",(1,1-dim,1dim,S1037}

> <pdid>
PD012222

> <targets>
{Akt,PI3K}

> <classes>
{}

> <pubchem_cids>
{148177}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
   23.0262  -11.7218    0.0000 C   0  0
   22.1420  -10.5101    0.0000 C   0  0
   20.6496  -10.6691    0.0000 C   0  0
   19.7650   -9.4568    0.0000 C   0  0
   18.2726   -9.6158    0.0000 C   0  0
   17.3879   -8.4035    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.0108   -7.3501    0.0000 C   0  0
   13.5185   -7.5092    0.0000 C   0  0
   12.6338   -6.2968    0.0000 C   0  0
   11.1414   -6.4558    0.0000 C   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19195

> <plate>
PLATE 009

> <well>
E19

> <supplier_cmpd_name>
L-Ascorbyl 6-palmitate

> <ctcr_id>
5251

> <supplier_cmpd_id>
T0752

> <smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ASCORBYL 6PALMITAT","Cetyl ascorbate",Ondascora,Quicifal,"Ascorbyl palmitic acid","L-Ascorbyl palmitate","LAscorbyl palmitate","Palmitoyl L-ascorbic acid","Palmitoyl Lascorbic acid",6-Monopalmitoyl-
L-ascorbate,6MonopalmitoylLascorbate,"1-Ascorbyl palmitate","1Ascorbyl palmitate","Ascorbic acid palmitate","6-Hexadecanoyl-L-ascorbic acid","6HexadecanoylLascorbic acid",L-Asco,LAsco,S2532,"L-Ascorby
l 6-palmitate"}

> <pdid>
PD000305

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54676825}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -5.2818   -4.3363    0.0000 C   0  0
   -6.7736   -4.1795    0.0000 C   0  0
   -7.3837   -2.8092    0.0000 C   0  0
   -6.5020   -1.5957    0.0000 C   0  0
   -7.6553   -5.3931    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19196

> <plate>
PLATE 009

> <well>
E20

> <supplier_cmpd_name>
Psoralidin

> <ctcr_id>
12598

> <supplier_cmpd_id>
T3399

> <smiles>
CC(=CCc1c(cc2c(c1)c1c(c3c(o1)cc(cc3)O)c(=O)o2)O)C

> <pd_targets>
{ALOX5AP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","SARS-CoV Infections","Fatty acid metabolism","SARS-CoV-1 Infection","Arachidonic acid metabolism","SARS-CoV-1 Genome Replication and Tr
anscription","Synthesis of 5-eicosatetraenoic acids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Psoralidin,18642-23-4,18642234,"3,9-Dihydroxy-2-prenylcoumestan","3,9Dihydroxy2prenylcoumestan",UNII-G16ZUQ069L,UNIIG16ZUQ069L,G16ZUQ069L,"3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chro
men-6-one","3,9dihydroxy2(3methylbut2enyl)(1)benzofuro(3,2c)chromen6one","Psoralidin (5)",3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,9Dihydroxy2(3methyl2butenyl)6Hbenzofuro(3,2-c)(1)benzopyra
n-6,2c)(1)benzopyran6,T3399}

> <pdid>
PD019002

> <targets>
{"Estrogen/progestogen Receptor",Akt,"Phosphatidylinositol 3-kinase",Bacterial,COX,Lipoxygenase,Notch,"Reactive Oxygen Species"}

> <classes>
{Cytoskeletal Signaling,Others,PI3K/Akt/mTOR signaling,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281806}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19197

> <plate>
PLATE 009

> <well>
E21

> <supplier_cmpd_name>
Panthenol

> <ctcr_id>
3493

> <supplier_cmpd_id>
T1390

> <smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{DLPanthenol,panthenol,16485-10-2,16485102,DL-Pantothenol,DLPantothenol,"DL-Pantothenyl alcohol","DLPantothenyl alcohol","2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","2,4DihydroxyN(3hydr
oxypropyl)3,3dimethylbutanamide",Panthenolum,Pantenol,Pantenolo,"(+-)-Pantothenyl alcohol","(+)Pantothenyl alcohol",Butanamide,2,4-dihydroxy-N-(3-hydroxypropyl)-3,4dihydroxyN(3hydroxypropyl)3,3-dim,3d
im,1505656,PANTHENOL}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{"vitamin B5 precursor",radioprotectant}

> <pubchem_cids>
{4678}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    7.7965   -1.5150    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9026    0.7438    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    2.5937   -3.0039    0.0000 C   0  0
    2.5901   -4.5039    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 Br  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  3  0
  6  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19198

> <plate>
PLATE 009

> <well>
E22

> <supplier_cmpd_name>
SC 79

> <ctcr_id>
7092

> <supplier_cmpd_id>
T2274

> <smiles>
CCOC(=O)[C@@H](C#N)[C@@H]1c2cc(Br)ccc2OC(=C1C(=O)OCC)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{C17H17BrN2O5,HA141,CHEMBL4303144,ZINC1036313,2458AH,CCG-268752,CCG268752,CS-0138,CS0138,HY-12011,HY12011,S1071,SW218039-2,SW2180392,T2274,T1980,"SC 79",HA14-1}

> <pdid>
PD011152

> <targets>
{Bcl-2}

> <classes>
{}

> <pubchem_cids>
{6976314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 N   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
  -10.3884    7.4964    0.0000 C   0  0
   -9.0864    8.2430    0.0000 N   0  0
   -7.7911    7.4865    0.0000 N   0  0
   -6.4883    8.2300    0.0000 C   0  0
   -6.4808    9.7299    0.0000 C   0  0
   -7.7760   10.4864    0.0000 C   0  0
   -9.0788    9.7430    0.0000 C   0  0
  -10.3741   10.4995    0.0000 O   0  0
   -5.1924    7.4731    0.0000 C   0  0
   -5.1974    5.9730    0.0000 C   0  0
   -3.9010    5.2186    0.0000 C   0  0
   -2.5994    5.9641    0.0000 C   0  0
   -2.5942    7.4641    0.0000 C   0  0
   -3.8907    8.2186    0.0000 C   0  0
   -1.2919    8.2101    0.0000 C   0  0
    0.0097    8.9556    0.0000 N   0  0
   -9.0960    5.2436    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 20  1  0
 25 26  2  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  3  0
 18 35  2  0
 35 14  1  0
  5 36  1  0
 36 37  1  0
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19199

> <plate>
PLATE 009

> <well>
F3

> <supplier_cmpd_name>
Tepotinib

> <ctcr_id>
5094

> <supplier_cmpd_id>
T6121

> <smiles>
CN1CCC(COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3)CC1

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"hepatocyte growth factor receptor inhibitor"}

> <synonyms>
{Tepotinib(EMD-1214063),Tepotinib(EMD1214063),CHEMBL3402762,Tepotinib,1100598-32-0,1100598320,EMD-1214063,EMD1214063,"EMD 1214063",UNII-1IJV77EI07,UNII1IJV77EI07,MSC2156119,"Tepotinib (EMD 1214063)",M
SC2156119J,1IJV77EI07,MSC-2156119J,MSC-2156119,C29H28N6O2,"Tepotinib (INN)",Tepmetko,Tepo,T6121,S7067}

> <pdid>
PD012734

> <targets>
{c-Met}

> <classes>
{}

> <pubchem_cids>
{25171648}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.2391    2.2970    0.0000 O   0  0
   -9.7102    1.9994    0.0000 C   0  0  1  0  0  0
  -10.1906    0.5784    0.0000 C   0  0  1  0  0  0
  -11.6614    0.2839    0.0000 C   0  0  2  0  0  0
  -12.6519    1.4104    0.0000 C   0  0  1  0  0  0
  -12.1715    2.8314    0.0000 C   0  0  2  0  0  0
  -10.7007    3.1259    0.0000 O   0  0
  -13.1648    3.9565    0.0000 C   0  0
  -14.6360    3.6598    0.0000 O   0  0
  -15.6293    4.7849    0.0000 C   0  0  2  0  0  0
  -15.1490    6.2060    0.0000 O   0  0
  -16.1395    7.3325    0.0000 C   0  0  1  0  0  0
  -17.6103    7.0380    0.0000 C   0  0  2  0  0  0
  -18.0906    5.6169    0.0000 C   0  0  1  0  0  0
  -17.1001    4.4905    0.0000 C   0  0  1  0  0  0
  -17.5805    3.0695    0.0000 O   0  0
  -19.5614    5.3224    0.0000 O   0  0
  -18.6007    8.1644    0.0000 O   0  0
  -15.6560    8.7533    0.0000 C   0  0
  -14.1847    9.0457    0.0000 O   0  0
  -14.1227    1.1160    0.0000 O   0  0
  -12.1418   -1.1371    0.0000 O   0  0
   -9.2002   -0.5481    0.0000 O   0  0
   -8.7557    4.8430    0.0000 C   0  0
   -8.2812    6.2668    0.0000 C   0  0
   -9.2764    7.3903    0.0000 C   0  0
   -8.8019    8.8141    0.0000 C   0  0
   -9.7966    9.9370    0.0000 C   0  0
   -7.8222    9.0144    0.0000 C   0  0
   -7.2841    5.1419    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  1
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 40 41  1  6
 39 42  1  1
 38 43  1  6
 37 44  1  1
 44 45  1  0
 30 46  1  6
 29 47  1  1
 28 48  1  6
 25 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 25 55  1  6
 24 56  1  1
 56 57  1  0
 57 19  1  0
 19 58  1  6
 18 59  1  0
 59 60  1  0
 15 60  1  1
 18 61  1  1
 16 62  1  0
 62 63  1  0
 63 13  1  0
 16 64  1  1
 14 65  1  0
 14 66  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19200

> <plate>
PLATE 009

> <well>
F4

> <supplier_cmpd_name>
Gypenoside XVII

> <ctcr_id>
12599

> <supplier_cmpd_id>
T3385

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)
(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gypenoside XVII",GYPENOSIDE-XVII,GYPENOSIDEXVII,80321-69-3,80321693,"Gynosaponin S",CHEBI:77155,"Ginsenoside XVII",CHEMBL504441,HMS3887K09,HY-N0553,HYN0553,MFCD10566703,s9207,AKOS027251125,ZINC25338
7973,CCG-270587,CCG270587,CS-4163,CS4163,N2767,Y0100,C20736,Q27146716,T3385}

> <pdid>
PD124318

> <targets>
{GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{44584555}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2991   -0.7517    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 C   0  0
    3.8190   -3.8555    0.0000 N   0  0
    3.3600   -5.2835    0.0000 N   0  0
    1.8608   -5.2881    0.0000 C   0  0
    1.3928   -3.8630    0.0000 N   0  0
   -0.0754   -3.5558    0.0000 C   0  0
   -1.0756   -4.6737    0.0000 C   0  0
   -0.6075   -6.0988    0.0000 C   0  0
    0.8607   -6.4060    0.0000 C   0  0
    1.3287   -7.8311    0.0000 F   0  0
   -2.5445   -4.3663    0.0000 C   0  0
   -3.1398   -3.0034    0.0000 C   0  0
   -4.6308   -3.1673    0.0000 N   0  0
   -4.9357   -4.6360    0.0000 N   0  0
   -3.6331   -5.3798    0.0000 C   0  0
   -5.6398   -2.0574    0.0000 C   0  0
    3.8976   -0.7448    0.0000 N   0  0
    3.8917    0.7552    0.0000 C   0  0
    5.1877    1.5103    0.0000 C   0  0
    6.4897    0.7655    0.0000 C   0  0
    7.7858    1.5206    0.0000 N   0  0
    9.0878    0.7758    0.0000 C   0  0
    9.0937   -0.7242    0.0000 C   0  0
    7.7977   -1.4794    0.0000 C   0  0
    6.4957   -0.7345    0.0000 C   0  0
    5.1996   -1.4897    0.0000 C   0  0
    5.2056   -2.9897    0.0000 O   0  0
   10.3949   -1.4722    0.0000 O   0  0
   10.3987   -2.9730    0.0000 C   0  0
   11.6999   -3.7209    0.0000 C   0  0
   11.7037   -5.2217    0.0000 O   0  0
   13.0042   -5.9693    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19201

> <plate>
PLATE 009

> <well>
F5

> <supplier_cmpd_name>
AMG-337

> <ctcr_id>
12600

> <supplier_cmpd_id>
T3209

> <smiles>
C[C@H](c1nnc2n1cc(cc2F)c1cn(nc1)C)n1ccc2ncc(cc2c1=O)OCCOC

> <pd_targets>
{CYP3A4,MET}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","TK protein kinase group","Cytochrome P450 3A4","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","CYP3 family","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) recept
or family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Metabolism of lipids","Nervous system development","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Biosynthesis of DHA-derived SPMs","
Semaphorin interactions","Biosynthesis of maresins","Sema4D in semaphorin signaling","Biosynthesis of maresin-like SPMs","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{MG33,"MG 33",AMG-337,AMG337,"AMG 337",1173699-31-4,1173699314,"1173699 31 4",UNII-08WG8S0L8D,UNII08WG8S0L8D,"UNII 08WG8S0L8D",08WG8S0L8D,CHEMBL3785909,GTPL8913,SCHEMBL4304600,"AMG 337 (WHO-DD)","AMG 
337 (WHODD)","AMG 337 (WHO DD)",BCP16602,BDBM50157612,MFCD29472283,NSC789223,NSC800996,s8167,ZINC144562400,CCG-269379,CCG269379,"CCG 269379",CS-5281,CS5281,"CS 5281",NSC-789223,"NSC 789223",NSC-800996
,"NSC 800996",SB19194,compoun,T3209}

> <pdid>
PD071529

> <targets>
{c-Met,Met,Met(H1094R),Met(M1250T),Met(V1092I),Met(Y1230H)}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{44181686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3222   -3.0635    0.0000 C   0  0
    8.8147   -2.9143    0.0000 C   0  0
    9.6903   -4.1323    0.0000 C   0  0
    9.0732   -5.4995    0.0000 C   0  0
    7.5807   -5.6488    0.0000 C   0  0
    6.7052   -4.4308    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19202

> <plate>
PLATE 009

> <well>
F6

> <supplier_cmpd_name>
Tideglusib

> <ctcr_id>
2398

> <supplier_cmpd_id>
T3067

> <smiles>
O=C1SN(C(=O)N1Cc2ccccc2)c3cccc4ccccc34

> <pd_targets>
{GSK3B,REP}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Anti-infective targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Glycogen synthase kinase (GSK) family","Corona
virus (CoV) proteins","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","SARS-CoV-2 Genome Replication and Transcription","R
eplication of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{Tideglusib(NP-031112),Tideglusib(NP031112),Tideglusib,865854-05-3,865854053,NP031112,NP-12,NP12,"4-Benzyl-2-(naphthalen-1-yl)-1,2,4-thiadiazolidine-3,5-dione","4Benzyl2(naphthalen1yl)1,2,4thiadiazoli
dine3,5dione",UNII-Q747Y6TT42,UNIIQ747Y6TT42,"NP 031112",NP-031112,Q747Y6TT42,"1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)-","1,2,4Thiadiazolidine3,5dione, 2(1naphthalenyl)4(p
henylmethyl)",T3067,S2823}

> <pdid>
PD012719

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{11313622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
   11.5035   -5.2462    0.0000 C   0  0
   10.1342   -4.6338    0.0000 N   0  0
    8.8339   -5.3815    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.3333   -3.0066    0.0000 C   0  0
    9.8249   -3.1660    0.0000 N   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  1  0
 25 10  1  0
 25 26  1  0
 26  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19203

> <plate>
PLATE 009

> <well>
F7

> <supplier_cmpd_name>
NVP-BVU972

> <ctcr_id>
4105

> <supplier_cmpd_id>
T2680

> <smiles>
Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{NVP-BVU972,NVPBVU972,1185763-69-2,1185763692,"NVP-BVU 972","NVPBVU 972",NVP-BVU-972,"6-((6-(1-methylpyrazol-4-yl)imidazo(1,2-b)pyridazin-3-yl)methyl)quinoline","6((6(1methylpyrazol4yl)imidazo(1,2b)py
ridazin3yl)methyl)quinoline",CHEMBL1738731,C20H16N6,3qti,"NVP BVU972",cc-601,cc601,MLS006010964,BVU972,SCHEMBL1659100,AOB2279,BVU-972,DTXSID40657890,T2680,S2761}

> <pdid>
PD010585

> <targets>
{c-Met,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44206063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    3.1595   -2.6661    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.4428   -2.2431    0.0000 C   0  0
    4.6239   -2.9947    0.0000 C   0  0
    5.0722   -4.4261    0.0000 O   0  0
    5.6398   -1.8911    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  8 14  1  0
 14 15  1  0
  5 15  1  1
  6 16  1  0
 16 17  2  3
 17  3  1  0
  4 18  1  6
 18 19  1  0
 19  2  1  0
  3 20  1  6
  1 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19204

> <plate>
PLATE 009

> <well>
F8

> <supplier_cmpd_name>
Trenbolone acetate

> <ctcr_id>
12601

> <supplier_cmpd_id>
T3017

> <smiles>
O([C@@H]1[C@@]2([C@H]([C@H]3C(=C4C(=CC(=O)CC4)CC3)C=C2)CC1)C)C(=O)C

> <pd_targets>
{PA}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Export of Viral Ribonucleoproteins from Nucleus","NEP/NS2 Interacts with the Cellular Export Machinery"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trenbolone acetate",10161-34-9,10161349,Finaplix,"Trenbolone 17-acetate","Trenbolone 17acetate","Trenbolone (acetate)",UNII-RUD5Y4SV0S,UNIIRUD5Y4SV0S,RU-1697,RU1697,RUD5Y4SV0S,"17-beta-(Acetyloxy)es
tra-4,9,11-trien-3-one","17beta(Acetyloxy)estra4,9,11trien3one","Trienbolone acetate",Estra-4,Estra4,9,11-trien-3-one,11trien3one,17-(acetyloxy)-,17(acetyloxy),T3017}

> <pdid>
PD012980

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{66359}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   14.6162   -4.2584    0.0000 C   0  0
   13.1478   -4.5647    0.0000 N   0  0
   12.1471   -3.4462    0.0000 C   0  0
   12.6155   -2.0212    0.0000 O   0  0
   10.6779   -3.7527    0.0000 C   0  0
   10.2119   -5.1785    0.0000 C   0  0
    8.7441   -5.4878    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.2083   -2.9456    0.0000 C   0  0
    9.6761   -2.6362    0.0000 C   0  0
   10.1421   -1.2105    0.0000 F   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 N   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 N   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 18 30  1  0
 30 15  1  0
 30 31  1  0
 31 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19205

> <plate>
PLATE 009

> <well>
F9

> <supplier_cmpd_name>
Capmatinib 2HCl

> <ctcr_id>
1678

> <supplier_cmpd_id>
T4260

> <smiles>
CNC(=O)c1ccc(cc1F)c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{capmatinib,1029712-80-8,1029712808,INCB28060,INC-280,INC280,UNII-TY34L4F9OZ,UNIITY34L4F9OZ,INCB-28060,"Capmatinib (INCB28060)",INC28060,NVP-INC280-NX,NVPINC280NX,NVP-INC280,NVPINC280,TY34L4F9OZ,"INCB
 28060","1029712-80-8 (free base)","1029712808 (free base)",C23H17FN6O,Tabrecta,"benzamide hcl","Capmatinib (USAN)",Capmat,T4260,T1963,S2788,"Capmatinib 2HCl",Capmatinib}

> <pdid>
PD012871

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25145656}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -0.0034   -2.9994    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0  2  0  0  0
    1.2906   -5.2520    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5923   -4.5039    0.0000 H   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0281   -5.2381    0.0000 N   0  0
    5.4946   -5.5530    0.0000 N   0  0
    6.2473   -4.2555    0.0000 C   0  0
    7.7402   -4.1017    0.0000 C   0  0
    8.7044   -5.2442    0.0000 C   0  0
   10.1807   -4.9786    0.0000 C   0  0
   10.6889   -3.5673    0.0000 C   0  0
   12.1660   -3.3016    0.0000 C   0  0
   13.6423   -3.0360    0.0000 N   0  0
    9.7208   -2.4216    0.0000 C   0  0
    8.2444   -2.6871    0.0000 C   0  0
    5.2459   -3.1387    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  3
 15  6  1  0
  4 16  1  6
  4 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  3
 28 21  1  0
 20 29  1  0
 29 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19206

> <plate>
PLATE 009

> <well>
F10

> <supplier_cmpd_name>
Testolone

> <ctcr_id>
12602

> <supplier_cmpd_id>
T4358

> <smiles>
C[C@H](O)[C@](NC1=C(C)C(Cl)=C(C#N)C=C1)([H])C2=NN=C(C3=CC=C(C#N)C=C3)O2

> <pd_targets>
{PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{RAD140,1182367-47-0,1182367470,RAD-140,Testolone,UNII-4O87Q44KNC,UNII4O87Q44KNC,4O87Q44KNC,CHEMBL1672635,Vosilasarm,SCHEMBL1363683,EX-A725,EXA725,"RAD140,",BCP16214,BDBM50336997,MFCD20527233,s5275,ZI
NC66097792,CCG-268578,CCG268578,CS-4670,CS4670,DB13939,SB17030,NCGC00485476-01,NCGC0048547601,AC-30220,AC30220,HY-14383,HY14383,T4358}

> <pdid>
PD017467

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{44200882}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    9.0707    5.2796    0.0000 C   0  0
    7.7691    6.0251    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
   10.3776    3.0341    0.0000 C   0  0
   11.6740    3.7886    0.0000 C   0  0
   11.6688    5.2886    0.0000 C   0  0
   10.3671    6.0341    0.0000 N   0  0
   10.3619    7.5348    0.0000 C   0  0
   11.6571    8.2915    0.0000 C   0  0
   11.6495    9.7915    0.0000 C   0  0
   10.3467   10.5349    0.0000 C   0  0
    9.0515    9.7783    0.0000 C   0  0
    9.0591    8.2783    0.0000 C   0  0
   10.3391   12.0349    0.0000 F   0  0
   12.9652    6.0431    0.0000 C   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -3.8805    1.4409    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  6 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 35  2  0
 31 40  1  0
 21 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19207

> <plate>
PLATE 009

> <well>
F11

> <supplier_cmpd_name>
Merestinib

> <ctcr_id>
12603

> <supplier_cmpd_id>
T3455

> <smiles>
c1(=O)c(ccc(n1c1ccc(cc1)F)C)C(=O)Nc1cc(c(cc1)Oc1cc2cnn(c2cc1c1cn[nH]c1)C)F

> <pd_targets>
{DDR1,MST1R,MKNK1,AXL,MET,MERTK,FLT3,TEK,TIE1,MKNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","CAMK protein kinase MAPKAPK family","Ty
rosine protein kinase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) f
amily","Receptor tyrosine kinases (RTKs)","MKN subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Developmental Biology",Hemostasis,"Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Nervous system developm
ent","Cell surface interactions at the vascular wall","MAPK family signaling cascades","Signaling by MST1","Signaling by FGFR","Signaling by VEGF","Axon guidance","Signaling by Insulin receptor","MAPK
1/MAPK3 signaling","Signaling by FGFR4","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Insulin receptor signalling cascade","RAF/MAP kinase cascade","Negative regulation of FGFR4 signaling","Sema4D
 in semaphorin signaling","IRS-mediated signalling","Spry regulation of FGF signaling","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{Merestinib,LY2801653,1206799-15-6,1206799156,LY-2801653,UNII-5OGS5K699E,UNII5OGS5K699E,"Merestinib (LY2801653)",5OGS5K699E,"1206799-15-6 (free base)","1206799156 (free base)",C30H22F2N6O3,"Merestinib
 (USAN)",L1X,"Merestinib (USAN/INN)",SCHEMBL679002,"LY2801653 (Merestinib)",GTPL9841,CHEMBL35453,T3455}

> <pdid>
PD071468

> <targets>
{c-Met,Met,c-Met/HGFR,"Discoidin Domain Receptor",FLT3,ROS}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44603533}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   11.9173   -2.6819    0.0000 N   0  0
   13.3840   -2.9962    0.0000 N   0  0
   13.5384   -4.4882    0.0000 C   0  0
   12.1671   -5.0961    0.0000 C   0  0
   11.1870   -3.9775    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    9.0791   -5.4972    0.0000 O   0  0
    8.8153   -2.9121    0.0000 N   0  0
    7.3221   -3.0635    0.0000 C   0  0  2  0  0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    6.7075   -4.4318    0.0000 C   0  0
   14.8332   -5.2421    0.0000 C   0  0
   16.1347   -4.4965    0.0000 C   0  0
   14.8286   -6.7421    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  3  0
 18 24  1  0
  9 25  1  1
  3 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19208

> <plate>
PLATE 009

> <well>
F12

> <supplier_cmpd_name>
Darolutamide

> <ctcr_id>
12604

> <supplier_cmpd_id>
T6915

> <smiles>
[nH]1nc(cc1C(=O)N[C@H](Cn1nc(cc1)c1cc(c(cc1)C#N)Cl)C)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Darolutamide,ODM-201,ODM201,"ODM 201",1297538-32-9,1297538329,"1297538 32 9",BAY-1841788,BAY1841788,"BAY 1841788",ODM-201;BAY-1841788,ODM201;BAY1841788,"ODM 201;BAY 1841788","Darolutamide (ODM-201)",
"Darolutamide (ODM201)","Darolutamide (ODM",T6915}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{67171867}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
  4 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19209

> <plate>
PLATE 009

> <well>
F13

> <supplier_cmpd_name>
RPI-1

> <ctcr_id>
11398

> <supplier_cmpd_id>
T2282

> <smiles>
COc1c(cc2c(c1)/C(=C/c1ccc(cc1)O)/C(=O)N2)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI,RPI-1,RPI1,269730-03-2,269730032,"1,3-Dihydro-3-((4-hydroxyphenyl)methylene)-5,6-dimethoxy-2H-indol-2-one","1,3Dihydro3((4hydroxyphenyl)methylene)5,6dimethoxy2Hindol2one","(3Z)-3-((4-hydroxyphenyl
)methylidene)-5,6-dimethoxy-1H-indol-2-one","(3Z)3((4hydroxyphenyl)methylidene)5,6dimethoxy1Hindol2one",SCHEMBL4100999,AOB5026,BCP08977,EX-A2374,EXA2374,ZINC5958728,MFCD03852474,">=98 (HPL",T2282}

> <pdid>
PD039786

> <targets>
{Met,RET,CTND1,DCDB2,PLC¦Ã}

> <classes>
{Apoptosis,Metabolism,Others,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1749978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   14.1876   11.7989    0.0000 C   0  0
   12.7240   11.4704    0.0000 C   0  0
   12.2755   10.0382    0.0000 C   0  0
   10.8111    9.7096    0.0000 C   0  0
   10.3626    8.2773    0.0000 C   0  0
    8.8982    7.9487    0.0000 C   0  0
    8.4497    6.5165    0.0000 C   0  0
    6.9853    6.1879    0.0000 C   0  0
    6.5368    4.7556    0.0000 C   0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    5.6397    1.8911    0.0000 O   0  0
    3.1594    2.6661    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4428    2.2431    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 14  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 17  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 22  1  0
 32 26  1  0
 32 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19210

> <plate>
PLATE 009

> <well>
F14

> <supplier_cmpd_name>
Parenabol

> <ctcr_id>
12605

> <supplier_cmpd_id>
T3137

> <smiles>
C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Boldenone undecylenate",13103-34-9,13103349,Parenabol,"17b-((1-Oxo-10-undecenyl)oxy)-androsta-1,4-dien-3-one","17b((1Oxo10undecenyl)oxy)androsta1,4dien3one",Vebonol,UNII-ZS6D2ITA30,UNIIZS6D2ITA30,BA
-29038,BA29038,"Androsta-1,4-dien-3-one, 17-((1-oxo-10-undecenyl)oxy)-, (17b)-","Androsta1,4dien3one, 17((1oxo10undecenyl)oxy), (17b)",ZS6D2ITA30,"Boldenone undecylenate (USAN)",B,T3137}

> <pdid>
PD012885

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11954310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -7.8011   -2.9861    0.0000 C   0  0
   -7.8043   -1.4852    0.0000 O   0  0
   -9.1044   -0.7371    0.0000 C   0  0
  -10.3999   -5.9865    0.0000 N   0  0
  -10.4023   -7.4865    0.0000 C   0  0
  -11.7026   -8.2345    0.0000 C   0  0
  -13.0004   -7.4824    0.0000 O   0  0
  -12.9980   -5.9824    0.0000 C   0  0
  -11.6978   -5.2345    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19211

> <plate>
PLATE 009

> <well>
F15

> <supplier_cmpd_name>
TAE226

> <ctcr_id>
479

> <supplier_cmpd_id>
T1918

> <smiles>
CNC(=O)c1ccccc1Nc2nc(Nc3ccc(cc3OC)N4CCOCC4)ncc2Cl

> <pd_targets>
{MAPK9,FLT3,MKNK2,PRKCG,BTK,MAP4K5,AURKA,MAPK10,MST1R,LTK,RPS6KB1,DYRK1A,CHEK1,DYRK1B,LCK,ALK,INSR,BRSK1,MAPK14,CLK2,CAMKK2,STK17A,TNK2,PTK2,AURKB,SIK2,IRAK1,ITK,HIPK2,ERBB4,DCLK1,CDC7,HIPK4,MARK4,PLK
4,PRKG1,CSNK2A1,PTK2B,PRKD2,PDGFRB,ROS1,MINK1,DAPK3,IGF1R,NEK2,FLT1,CLK4,SRPK1,CDK5,ERBB2,TSSK1B,CDK1,CDK7,SLK,FGFR3,PLK1,MAP3K10,TBK1,LIMK1,CDK2,IRAK4,MAPK1,FGFR1,EGFR,MAPK8,PRKD3,CHEK2,DYRK4,CAMK2D,
FER,CSF1R,LRRK2,TAOK1,PIM3,SYK,JAK2,PRKAA1,RET,MAP2K2,RPS6KA3,PLK3,HCK,SRMS,CSNK1D,FES,NEK4,MET,PAK4,PTK6,DYRK3,MELK,CAMK2B,PDPK1,CAMK2G,FRK,PHKG2,MARK3,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","CAMK protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase group","TK
L protein kinase group","CK1 protein kinase group","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase MAPKAPK family","AGC protein kinase PKC family","Tyrosi
ne protein kinase Tec family","STE protein kinase STE20 family","Other protein kinase AUR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Alk family","AGC protein kinase RSK fami
ly","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","TKL protein kinase STKR family","Tyrosine protein kinase InsR family","CMGC protein kinas
e CLK family","Other protein kinase CAMKK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Fak family","TKL protein kinase IRAK family","Tyrosine
 protein kinase EGFR family","CAMK protein kinase DCAMK1 family","Other protein kinase CDC7 family","Other protein kinase PLK family","AGC protein kinase PKG family","Other protein kinase CK2 family",
"CAMK protein kinase PKD family","Tyrosine protein kinase Sev family","Other protein kinase NEK family","Tyrosine protein kinase VEGFR family","CMGC protein kinase SRPK family","CMGC protein kinase CD
K family","CAMK protein kinase TSSK family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Other protein kinase IKK family","TKL protein kinase LISK family","CAMK protein kinas
e RAD53 family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Fer family","TKL protein kinase LRRK family","CAMK protein kinase PIM family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase JakA family","Tyrosine protein kinase Ret family","STE protein kinase STE7 family","CK1 protein kinase CK1 family","AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family",
"CMGC protein kinase JNK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC alpha subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","CMGC protein kin
ase Dyrk1 subfamily","CAMK protein kinase CHK1 subfamily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase BRSK subfamily","CMGC protein kinase p38 subfamily","Other protein kinase Meta
 subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MARK subfamily","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","CMGC 
protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase ERK1"
,"STE protein kinase TAO subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKB subfamily","CMGC protein kinase Dyrk2
 subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing
 PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","MAPK-Activ
ated Protein Kinase (MAPKAPK) family","Protein kinase C (PKC) family","STE20 family","Other protein kinases","RSK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family"
,"CAMK-like (CAMKL) family","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","DCAMKL family","Protein kinase G (PKG) family","Protein kinase D (PKD) family","SRPK famil
y","Cyclin-dependent kinase (CDK) family","Testis specific kinase (TSSK) family","CAMK2 family","PIM family","STE7 family","Casein kinase 1 (CK1) family","PDK1 family","Phosphorylase kinase (PHK) fami
ly","JNK subfamily","Receptor tyrosine kinases (RTKs)","MKN subfamily","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","KHS subfamily","Aurora kinase (Aur) family","p70 subfamily","Dyrk1 sub
family","CHK1 subfamily","BRSK subfamily","p38 subfamily","CAMKK family","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","HIPK subfamily","CDC7 family","MARK subfamily","Polo-
like kinase (PLK) family","Casein kinase 2 (CK2) family","MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","CDK5 subfamily","CDK1 subfamily","CDK7 subfamily","SLK subfamily
","Mixed Lineage Kinase (MLK) family","IKK family","LIM domain kinase (LISK) family","ERK subfamily","Leucine-rich repeat kinase (LRRK) family","TAO subfamily","AMPK subfamily","RSK subfamily","PAKB s
ubfamily","Dyrk2 subfamily","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte
 tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insulin receptor family","Meta subfamily","Ack family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","T
ype XVII RTKs: ROS receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","LIMK subfamily","
Fer family","Syk family","Janus kinase (JakA) family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Neuronal System",Disease,"Gene expression (Transcription)","Cell Cycle","DNA Repair","Organelle biogenesis and maintenance",Hemostasis,Metabolism,"Cellular resp
onses to external stimuli","Programmed Cell Death","Developmental Biology","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Infectious disease",
"RNA Polymerase II Transcription","MTOR signalling",Mitotic,"DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Adaptive Immune System","Cilium Assembly","Platelet homeost
asis","Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress",Apoptosis,"Nervous system development","Diseases of signal transduction by growth factor receptors and
 second messengers","Signaling by GPCR","Signaling by Non-Receptor Tyrosine Kinases","Metabolism of carbohydrates","Toll-like Receptor Cascades","Signaling by Insulin receptor","Neurotransmitter recep
tors and postsynaptic signal transmission","Leishmania infection","Generic Transcription Pathway","Signaling by MST1","mTORC1-mediated signalling","Mitotic G1 phase and G1/S transition","Homology Dire
cted Repair","HIV Infection","PIP3 activates AKT signaling","M Phase","TCR signaling","Anchoring of the basal body to the plasma membrane","Mitotic G2-G2/M phases","Nitric oxide stimulates guanylate c
yclase","Signaling by Interleukins","Sphingolipid metabolism","Cellular Senescence","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Re
ceptor (IGF1R)","Regulation of mitotic cell cycle","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","GPCR downstream signalling","Signaling by SCF-KIT","Signaling by PTK6","Signaling
 by NTRKs","Glycogen metabolism","Oncogenic MAPK signaling","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Glutamate binding","activation of AMPA receptors and synaptic p
lasticity","Parasite infection","Transcriptional Regulation by TP53","G0 and Early G1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Host Interactions of HIV factors",
"Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Generation of second messenger molecules","G1/S Transition","G2/M
 Transition","cGMP effects","Interleukin-2 family signaling","Sphingolipid de novo biosynthesis","Oxidative Stress Induced Senescence","Caspase activation via Dependence Receptors in the absence of li
gand","IGF1R signaling cascade","APC/C-mediated degradation of cell cycle proteins","VEGF ligand-receptor interactions","Semaphorin interactions","HIV Life Cycle","Signaling by FGFR3 in disease","Toll
 Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","G alpha (q) signalling events","Transcriptional Regulation by VENTX","PTK6 promotes HIF1A stabil
ization","Leishmania parasite growth and survival","G1 Phase","RET signaling","Signaling by NTRK1 (TRKA)","PTK6 Down-Regulation","Signaling by ROBO receptors","PTEN Regulation","Glycogen breakdown (gl
ycogenolysis)","Signaling by RAS mutants","VEGFA-VEGFR2 Pathway","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Trafficking of AMPA receptors","Leishmania phagocytosis","Regul
ation of TP53 Activity","HDR through Homologous Recombination (HRR)","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA recepto
r activation events","Mitotic Anaphase","Activation of the pre-replicative complex","Centrosome maturation","Interleukin-2 signaling","IRS-related events triggered by IGF1R","Activation of APC/C and A
PC/C:Cdc20 mediated degradation of mitotic proteins","VEGF binds to VEGFR leading to receptor dimerization","Sema4D in semaphorin signaling","Late Phase of HIV Life Cycle","Signaling by FGFR3 point mu
tants in cancer","MyD88-independent TLR4 cascade","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory respon
se favouring Leishmania parasite infection","Cyclin D associated events in G1","Signalling to ERKs","CRMPs in Sema3A signaling","Activation of RAC1","Regulation of PTEN stability and activity","Signal
ing downstream of RAS mutants","VEGFR2 mediated cell proliferation","MAP kinase activation","PI3K Cascade","Trafficking of GluR2-containing AMPA receptors","FCGR3A-mediated phagocytosis","Regulation o
f TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Activation of AM
PK downstream of NMDARs","Separation of Sister Chromatids","Long-term potentiation","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degrad
ation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","Transcription of the HIV genome","FGFR3 mutant receptor activation","TRIF(TICAM1)-mediated TLR4 signaling","Regulat
ion of TP53 Expression and Degradation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","CREB1 phosphorylation
 through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events","Nef and signal transduction","Sema4D mediated inhibition of cell attach
ment and migration","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Nef Mediated CD4 Down-regulation","activated TAK1 mediates
 p38 MAPK activation","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","S
ignaling by activated point mutants of FGFR3","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Frs2-medi
ated activation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of t
he HIV-1 transcript","ERK/MAPK targets","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{PTK2}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{761437-28-9,761437289,"NVP-TAE 226","NVPTAE 226",NVP-TAE226,NVPTAE226,TAE226,"TAE226 (NVP-TAE226)","TAE226 (NVPTAE226)",CHEMBL458997,TAE-226,CTx0152960,1042432-58-5,1042432585,"CTx-0152960;CTx 015296
0","CTx0152960;CTx 0152960",C23H25ClN6O3,2jkk,BI9,Kinome_1212,Kinome1212,Kinome-1212,"Kinome 1212","NVP TAE226",MLS006011059,SCHEMBL375524,GTPL9382,CHEBI:91452,DTXS,T1918,S2820}

> <pdid>
PD005165

> <targets>
{FAK,Apoptosis,IGF-1R,"Insulin Receptor",Pyk2}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9934347}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19212

> <plate>
PLATE 009

> <well>
F16

> <supplier_cmpd_name>
Flutamide

> <ctcr_id>
1718

> <supplier_cmpd_id>
T0489

> <smiles>
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O

> <pd_targets>
{HTT,CYP1A2,HTR4,AADAC,ABCB11,LMNA,ALOX15,CHRM1,AR,CYP3A4,CYP2C9,RORC,ALDH1A1,FTL,CYP2C19,MAPK1,GLA,NFO,CES2,AMPC,PMP22,HTR6,AHR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor",Transporter,"Other nuclear protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Primary active transpor
ter",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family
 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1A","Monoamine receptor","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C",
"Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 1A1","Serotonin receptor","Acetylcholine receptor","
Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","CMGC protein kinase M
APK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Eicosanoid turnover","Nuclear hormone receptors","Kin
ases (EC 2.7.x.x)","Aryl hydrocarbon receptor","CYP1 family","5-Hydroxytryptamine receptors","ABCB subfamily",Lipoxygenases,"Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 fam
ily","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP k
inases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Signal Transduction","Vesicle-mediated transport","Immune System","Developmental Biology","RNA Polymerase II Transcription","Biologi
cal oxidations","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Membrane Trafficking","Innate Immune System","Nervous system development","Generic Transcription Pathway","Phas
e I - Functionalization of compounds","Leishmania infection","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","trans-Golgi Network V
esicle Budding","Toll-like Receptor Cascades","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transcriptional Regulation by MECP2","Cytochrome P450 - arrang
ed by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like rece
ptors)","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (
TLR5) Cascade","Glycosphingolipid metabolism","Regulation of MECP2 expression and activity",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids an
d bile salts","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","RUNX2 regulates bone development","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell 
Migration","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production
","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptor
s","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AHR,AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{flutamide,13311-84-7,13311847,Eulexin,Niftolide,Niftholide,2-Methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide,2MethylN(4nitro3(trifluoromethyl)phenyl)propanamide,NFBA,niftolid,Drogenil,"Sch 13
521",Flutamin,"Cebatrol, veterinary",Flutamida,Flutamidum,Sch-13521,Sch13521,4'-Nitro-3'-trifluoromethylisobutyra,4'Nitro3'trifluoromethylisobutyra,T0489,SAM002264612,1500995,Prestw-180,Flutamide,CPD0
00058187,FLUTAMIDE}

> <pdid>
PD001517

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{3397}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 33  0  0  1  0            999 V2000
    2.5840   -8.2829    0.0000 O   0  0
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 N   0  0
    4.0146   -4.6747    0.0000 C   0  0
    5.0960   -3.6352    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0  2  0  0  0
    1.8242   -5.7201    0.0000 C   0  0  2  0  0  0
    0.3349   -5.9052    0.0000 C   0  0
   -0.5693   -4.7231    0.0000 C   0  0
   -1.9763   -5.2432    0.0000 N   0  0
   -1.9162   -6.7412    0.0000 C   0  0
   -2.9899   -7.7886    0.0000 C   0  0
   -2.6197   -9.2422    0.0000 C   0  0
   -1.1758   -9.6484    0.0000 C   0  0
   -0.1020   -8.6010    0.0000 C   0  0
   -0.4722   -7.1474    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -2.3518   -3.2083    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 17  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19213

> <plate>
PLATE 009

> <well>
F17

> <supplier_cmpd_name>
Tivantinib

> <ctcr_id>
7627

> <supplier_cmpd_id>
T6117

> <smiles>
O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{"Tivantinib (USAN:INN)","Tivantinib; ARQ197","ARQ 197, Tivantinib",Tivantinib,905854-02-6,905854026,"ARQ 197",ARQ-197,ARQ197,UNII-PJ4H73IL17,UNIIPJ4H73IL17,"Tivantinib (ARQ 197)",PJ4H73IL17,1000873-9
8-2,1000873982,905853-99-8,905853998,"ARQ 197 (Tivantinib)","Tivantinib (ARQ-19","Tivantinib (ARQ19",T6117,A-1109,S2753,"Tivantinib | ARQ-197"}

> <pdid>
PD003457

> <targets>
{c-Met,Apoptosis,c-Met/HGFR}

> <classes>
{Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11494412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    6.8167   -0.8257    0.0000 C   0  0
    6.3509   -2.2515    0.0000 S   0  0
    7.3532   -3.3675    0.0000 O   0  0
    7.8186   -1.9417    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0  1  0  0  0
    4.3452   -0.0184    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19214

> <plate>
PLATE 009

> <well>
F18

> <supplier_cmpd_name>
GSK-2881078

> <ctcr_id>
12606

> <supplier_cmpd_id>
T3618

> <smiles>
CS(=O)(=O)C[C@@H](C)n1c2ccc(C#N)c(C(F)(F)F)c2cc1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SK288107,GSK-2881078,GSK2881078,1539314-06-1,1539314061,UNII-47M5ZXU844,UNII47M5ZXU844,47M5ZXU844,SCHEMBL15421613,GTPL11151,GSK'078,BDBM332405,EX-A2336,EXA2336,"US10196353, Example 27",ZINC208146348,
CS-5736,CS5736,SB18765,HY-100186,HY100186,S0276,T3618}

> <pdid>
PD044136

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86709174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    4.4186   -7.3727    0.0000 C   0  0
    2.9357   -7.1465    0.0000 N   0  0
    1.9983   -8.3186    0.0000 C   0  0
    2.5437   -9.7168    0.0000 C   0  0
    1.6085  -10.8896    0.0000 C   0  0
    2.1565  -12.2859    0.0000 O   0  0
    3.6397  -12.5095    0.0000 C   0  0
    4.5750  -11.3368    0.0000 C   0  0
    4.0270   -9.9405    0.0000 O   0  0
    2.3903   -5.7483    0.0000 S   0  0
    1.8445   -4.3511    0.0000 O   0  0
    0.9074   -5.5222    0.0000 O   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 N   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -5.6535   -0.2486    0.0000 C   0  0
   -6.8343    0.6557    0.0000 C   0  0
   -8.0595   -0.2097    0.0000 N   0  0
   -7.6150   -1.6424    0.0000 N   0  0
   -8.5129   -2.8440    0.0000 C   0  0
   -6.1152   -1.6624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 17  1  0
 28 29  2  0
 29 14  1  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19215

> <plate>
PLATE 009

> <well>
F19

> <supplier_cmpd_name>
MK-2461

> <ctcr_id>
2842

> <supplier_cmpd_id>
T6094

> <smiles>
CN(CC1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(C)c5

> <pd_targets>
{MET,FLT1,NTRK1,NTRK2,FLT4,AURKA,PDGFRB,MERTK,FGFR2,KDR,FLT3,FGFR1,CYP2C9,MST1R,RET,FGFR3,CYP3A4,ABL1,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","TK protein kinase group","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P
450 family 3A","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Trk family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family"
,"Tyrosine protein kinase Axl family","Tyrosine protein kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase Ret family","Cytochrome P450 3A4","Tyrosine protein kinase Abl family","Tyros
ine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kin
ases (RTKs)","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor)
 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type V RTKs: 
FGF (fibroblast growth factor) receptor family","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Gene expression (Transcription)",Hemostasis,Disease,Metabolism,"Cell Cycle","Nervous system development","Signaling by Receptor Tyrosine Kinases","RNA P
olymerase II Transcription","Intracellular signaling by second messengers","Cell surface interactions at the vascular wall","Diseases of signal transduction by growth factor receptors and second messe
ngers","Biological oxidations","Metabolism of lipids","Infectious disease",Mitotic,"Axon guidance","Signaling by VEGF","Signaling by NTRKs","Generic Transcription Pathway","PIP3 activates AKT signalin
g","Signaling by FGFR in disease","Signaling by Insulin receptor","Phase I - Functionalization of compounds","Signaling by MST1","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania
 infection","Mitotic G1 phase and G1/S transition","Semaphorin interactions","VEGF ligand-receptor interactions","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Negative regulation o
f the PI3K/AKT network","Signaling by FGFR2 in disease","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","Cytochrome P450 - arranged by substrate type","RET
 signaling","Signaling by FGFR3 in disease","Biosynthesis of DHA-derived SPMs","Parasite infection","G1 Phase","Sema4D in semaphorin signaling","VEGF binds to VEGFR leading to receptor dimerization","
Signalling to ERKs","Activation of TRKA receptors","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FGFR2 mutant receptor activation","VEGFR2 mediated cell proliferation
","IRS-mediated signalling","FGFR1 mutant receptor activation",Xenobiotics,"Signaling by FGFR3 point mutants in cancer","Biosynthesis of maresins","Leishmania phagocytosis","Cyclin D associated events
 in G1","Sema4D mediated inhibition of cell attachment and migration","Prolonged ERK activation events","NGF-independant TRKA activation","Regulation of TP53 Activity through Phosphorylation","Activat
ed point mutants of FGFR2","PI3K Cascade","Signaling by activated point mutants of FGFR1","CYP2E1 reactions","FGFR3 mutant receptor activation","Biosynthesis of maresin-like SPMs","FCGR3A-mediated pha
gocytosis","ARMS-mediated activation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FGFR1,FGFR2,FGFR3,FLT1,FLT3,FLT4,KDR,MERTK,MET,MST1R,NTRK1,NTRK2,PDGFRB}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{MK2461,SCHEMBL2326906,HMS3651N11,BCP09219,NCGC00389216-01,NCGC0038921601,AK251218,T6094,S2774,MK-2461}

> <pdid>
PD010580

> <targets>
{c-Met,FGFR,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{15981080}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 O   0  0
    1.6387   -6.4949    0.0000 C   0  0
    3.1308   -6.3335    0.0000 C   0  0
    4.0175   -7.5444    0.0000 C   0  0
    5.5096   -7.3830    0.0000 C   0  0
    6.3957   -8.5933    0.0000 O   0  0
   -2.2359   -5.1116    0.0000 C   0  0
   -0.1138   -6.6485    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 10 20  1  0
  3 21  1  0
 21 22  3  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19216

> <plate>
PLATE 009

> <well>
F20

> <supplier_cmpd_name>
RU58841

> <ctcr_id>
12607

> <supplier_cmpd_id>
T2236

> <smiles>
c1c(c(ccc1N1C(=O)C(N(C1=O)CCCCO)(C)C)C#N)C(F)(F)F

> <pd_targets>
{AR,PGR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bone development","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{154992-24-2,154992242,"RU 58841",RU-58841,RU58841,UNII-0D8FJQ0ADW,UNII0D8FJQ0ADW,0D8FJQ0ADW,CHEMBL9337,"PSK-3841; HMR-3841","PSK3841; HMR3841",PubChem22486,SCHEMBL1461459,BDBM25428,DTXSID20165781,EX-
A825,EXA825,BCPP000084,AMY39158,BCP02369,ZINC1538192,ABP000889,ANW-66315,ANW66315,MFCD00925776,s5285,AKOS015,T2236}

> <pdid>
PD012931

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{132981}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    1.3616    8.0780    0.0000 C   0  0
    1.5200    6.5864    0.0000 N   0  0
    2.8199    5.8378    0.0000 C   0  0
    2.4951    4.3865    0.0000 C   0  0
    1.0181    4.2118    0.0000 C   0  0
    0.4064    5.5814    0.0000 N   0  0
    3.4987    3.2707    0.0000 C   0  0
    4.9661    3.5819    0.0000 C   0  0
    5.9693    2.4667    0.0000 C   0  0
    5.5051    1.0403    0.0000 C   0  0
    6.2543   -0.2583    0.0000 N   0  0
    5.2500   -1.3725    0.0000 N   0  0
    3.8990   -0.7508    0.0000 C   0  0
    4.0377    0.7291    0.0000 N   0  0
    3.0345    1.8443    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15  7  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19217

> <plate>
PLATE 009

> <well>
F21

> <supplier_cmpd_name>
JNJ-38877605

> <ctcr_id>
6058

> <supplier_cmpd_id>
T6095

> <smiles>
Cn1cc(cn1)c2ccc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4

> <pd_targets>
{MET,PDE3A,PDE3B,TPR}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphodiesterase,"Protein Kinase","Phosphodiesterase 3","TK protein kinase group","Phosphodiesterase 3A","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{JNJ-38877605,JNJ38877605,943540-75-8,943540758,"JNJ 38877605",UNII-15UDG410PN,UNII15UDG410PN,15UDG410PN,C19H13F2N7,1072116-03-0,1072116030,PubChem22454,cc-51,cc51,MLS006010960,SCHEMBL182199,CHEMBL213
3806,CHEBI:91417,DTXSID20677253,QCR-226,QCR226,SYN1047,BDBM163243,HMS3244G09,HMS3244G10,HMS3244H09,T6095,S1114}

> <pdid>
PD011130

> <targets>
{c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{46911863}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 F   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 F   0  0
    1.0449   -7.0186    0.0000 F   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    2.5764    7.5048    0.0000 C   0  0
    1.2730    8.2489    0.0000 C   0  0
    1.2625    9.7489    0.0000 C   0  0
   -0.0417   10.4898    0.0000 C   0  0
   -1.3355    9.7309    0.0000 C   0  0
   -2.7644   10.1845    0.0000 N   0  0
   -3.6377    8.9649    0.0000 C   0  0
   -2.7476    7.7575    0.0000 C   0  0
   -1.3251    8.2309    0.0000 C   0  0
   -0.0209    7.4899    0.0000 C   0  0
   -5.1359    8.9545    0.0000 C   0  0
   -6.6358    8.9442    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
 21 25  1  0
 25 26  3  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  8  1  0
 32 33  1  0
 33  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19218

> <plate>
PLATE 009

> <well>
F22

> <supplier_cmpd_name>
MI-136

> <ctcr_id>
8213

> <supplier_cmpd_id>
T6889

> <smiles>
FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc5[nH]c(cc5c4)C#N)CC3)ncnc2s1

> <pd_targets>
{MEN1,KMT2A}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I13,MI-136,MI136,1628316-74-4,1628316744,CHEMBL3780497,SCHEMBL16030456,BCP20862,EX-A2339,EXA2339,BDBM50156121,s7815,AKOS027423555,"MI 136; MI136",ZINC220641923,CCG-269451,CCG269451,CS-5526,CS5526,AK4
75093,BS-16079,BS16079,HY-19319,HY19319,Q27454240,3XY,T6889,S7815}

> <pdid>
PD071600

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{86297077}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 S   0  0
   16.8999    0.7500    0.0000 S   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1987    1.5002    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4990    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19219

> <plate>
PLATE 009

> <well>
G3

> <supplier_cmpd_name>
D-Pantethine

> <ctcr_id>
247

> <supplier_cmpd_id>
T0978

> <smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"coenzyme A precursor"}

> <synonyms>
{138148-35-3,138148353,"D-Pantethine;LBF disulfide","DPantethine;LBF disulfide","Pantosin (TN)","Bis(N-pantothenylamidoethyl) disulfide","Bis(Npantothenylamidoethyl) disulfide",SR-05000002047,SR050000
02047,NCGC00181028-01,NCGC0018102801,"D-pantethine anhydrous","Dpantethine anhydrous","Pantethine (JP17)",ACMC-20mx7k,ACMC20mx7k,"D-Pantethine hydrate syrup","DPantethine hydrate syrup",DSSTox_CID_268
15,DSSToxCID26815,DSSTox-CID-26815,"DSSTox CID 26815",DSSTox_RID_8,DSSToxRID8,DSSTox-RID-8,"DSSTox RID 8",T0978,1505920,D-Pantethine,PANTETHINE}

> <pdid>
PD000265

> <targets>
{Endogenous Metabolite}

> <classes>
{antilipemic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4677}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4970    0.7465    0.0000 C   0  0
   -7.7969    1.4967    0.0000 C   0  0
   -9.0963    0.7473    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19220

> <plate>
PLATE 009

> <well>
G4

> <supplier_cmpd_name>
Honokiol

> <ctcr_id>
2818

> <supplier_cmpd_id>
T3001

> <smiles>
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

> <pd_targets>
{RORC,TGR,NA,PTGS2,PTGS1,FTL,POLB,GAA,CNR2,ALOX5,KMT2A,MEN1,MAPT,TIM10,GABRA1,GABRB2,GABRG2,GABRA2,CNR1,RXRA,GABRA3,GABRB1,GABRB3,GABRA5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein
-coupled receptor",Reader,"Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"GABA-A receptor","Nuclear hormone receptor subfamily 
2","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group F member 3","C
annabinoid receptor","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","3.2.1.- Glycosidases","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Cannabinoid receptors",Lip
oxygenases,"2B. Retinoid X receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Vesicle-mediated transport","DNA Repair",Disease,"Signal Transduction","Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids","Membra
ne Trafficking","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","Transmission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving me
diators (SPMs)","Fatty acid metabolism","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","GPCR downstream signalling","Neurotransmitt
er receptors and postsynaptic signal transmission","Metabolism of steroids","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Golgi Associated Ves
icle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","G alpha (i) signalling events","Activation of NMDA receptors and postsynapt
ic events","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Depend
ent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3-derived 13-series 
resolvins","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ALOX5,PTGS1,PTGS2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Honokiol,35354-74-6,35354746,"5,3'-Diallyl-2,4'-dihydroxybiphenyl","5,3'Diallyl2,4'dihydroxybiphenyl","NSC 293100","3,5'-Diallyl-4,2'-dihydroxybiphenyl","3,5'Diallyl4,2'dihydroxybiphenyl","Honokiol,(
S)",UNII-11513CCO0N,UNII11513CCO0N,"3',5-Diallylbiphenyl-2,4'-diol","3',5Diallylbiphenyl2,4'diol",C18H18O2,CPD000387107,CHEMBL16901,CHEBI:5759,3',5-diallyl-(1,5diallyl(1,1'-biph,1'biph,T3001,SAM001246
690}

> <pdid>
PD002976

> <targets>
{AKT,Akt,Autophagy,ERK,HCV}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{72303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19221

> <plate>
PLATE 009

> <well>
G5

> <supplier_cmpd_name>
Calcifediol

> <ctcr_id>
7390

> <supplier_cmpd_id>
T6430

> <smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C

> <pd_targets>
{RORC,VDR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone recepto
r subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{Calcifediol,Calcidiol,"25-hydroxyvitamin D3","25hydroxyvitamin D3",25-Hydroxycholecalciferol,25Hydroxycholecalciferol,19356-17-3,19356173,Hidroferol,"Calcifediol anhydrous",Didrogyl,"25-Hydroxyvitami
n D","25Hydroxyvitamin D",Calderol,Calcifediolum,Rayaldee,"Ro 8-8892","Ro 88892","5,6-cis-25-Hydroxyvitamin D3","5,6cis25Hydroxyvitamin D3",Cholecalciferol,25-hy,25hy,T6430,S1469}

> <pdid>
PD010203

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5283731}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.6640   -0.1279    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 17  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 11  1  0
 29 16  1  0
 29 30  1  6
 31 13  1  6
 31  4  1  0
 31  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19222

> <plate>
PLATE 009

> <well>
G6

> <supplier_cmpd_name>
Lupeol

> <ctcr_id>
6283

> <supplier_cmpd_id>
T2895

> <smiles>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <pd_targets>
{TOP2A,PTPN1}

> <pathway_gtopdb>
{Enzyme,Isomerase,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases",Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G0 and Early G1","Transcriptional Regu
lation by MECP2","Transcription of E2F targets under negative control by DREAM complex","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lupeol,545-47-1,545471,Fagarasterol,Clerodol,"Monogynol B",farganasterol,Fagarsterol,Lupenol,beta-Viscol,betaViscol,"Triterpene lupeol",UNII-O268W13H3O,UNIIO268W13H3O,Lup-20(29)-en-3b-ol,Lup20(29)en3
bol,"Lup-20(29)-en-3-ol, (3-beta)-","Lup20(29)en3ol, (3beta)",CHEBI:6570,.beta.-Viscol,.beta.Viscol,O268W13H3O,NSC90487,MFCD00017351,T2895,"NSC 90487",LUPEOL}

> <pdid>
PD000382

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{259846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19223

> <plate>
PLATE 009

> <well>
G7

> <supplier_cmpd_name>
Calcitriol

> <ctcr_id>
7781

> <supplier_cmpd_id>
T6316

> <smiles>
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C

> <pd_targets>
{VDR,TGR,MAPK1,RORC,MAPT,GC,FTL,RXRA,VDRA,ABCB11}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Secreted protein","Unclassified protein",Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamil
y 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nuclear hormone
 receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","1F. Retinoic acid-related orphans","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Gene expression (Transcription)","Neuronal System",Metabolism,"Vesicle-mediated transport","Post-translational protein modification","Innate Immune System","
RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking",SUMOylation,"Toll-like Receptor Cascades","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","trans-Golgi Network Vesicle Budding","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Vitamin D (calciferol) metabolism","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt meta
bolism","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis of 
bile acids and bile salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediat
ed by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{W219083,SW219083-1,SW2190831,S1466,Calcitriol}

> <pdid>
PD003123

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6439628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19224

> <plate>
PLATE 009

> <well>
G8

> <supplier_cmpd_name>
2,3-Butanedione 2-Monoxime

> <ctcr_id>
11399

> <supplier_cmpd_id>
T2176

> <smiles>
CC(=O)/C(=N/O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{57716,3-(hydroxyimino)butan-2-one,3(hydroxyimino)butan2one,"(E)-diacetyl monoxime","(E)diacetyl monoxime",(3Z)-3-hydroxyiminobutan-2-one,(3Z)3hydroxyiminobutan2one,"Butane-2,3-dione monooxime","Butan
e2,3dione monooxime",Tocris-0936,Tocris0936,Lopac-B-0753,LopacB0753,CHEMBL335741,SCHEMBL7069443,(E)-3-(hydroxyimino)butan-2-on,(E)3(hydroxyimino)butan2on,(3Z)-3-hydroxyimino-butan-2-one,3-((E)-Hydroxy
imi,3((E)Hydroxyimi,T2176,"2,3-Butanedione 2-Monoxime"}

> <pdid>
PD015454

> <targets>
{Akt}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{6398997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19225

> <plate>
PLATE 009

> <well>
G9

> <supplier_cmpd_name>
Lithocholic acid

> <ctcr_id>
2742

> <supplier_cmpd_id>
T2202

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CASP7,EPHA2,HSD17B10,TSHR,GROES,GROL,MAPT,BLM,PTPN1,VDR,ST3GAL1,CTDSP1,MDM4,TP53,TDP1,MAPK1,NR1I2,FFP,CYP3A4,GPBAR1,NR1H4,HIF1A,ALD,PTPN2,HSPD1,HSPE1,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Transcription factor",Protease,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor",
Transferase,Hydrolase,"Cytochrome P450","Cysteine protease","Protein Kinase","Peptide receptor (family A GPCR)","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3",
"Small molecule receptor (family A GPCR)","Cysteine protease CD clan","TK protein kinase group","Glycohormone receptor","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","S
erine/threonine protein phosphatase","CMGC protein kinase group","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine prote
ase C14 family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group I member 2","
Cytochrome P450 3A4","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors",Phosphatases,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","CD: Cysteine (C) 
Peptidases","Receptor kinases","Glycoprotein hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","CYP3 family","Bile acid receptor","1H. Liver X receptor-like receptors","C14: Caspase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTK
s)","ERK subfamily","Type XIII RTKs: Ephrin receptor family","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Programmed Cell Death","Developmental Biology",Metabolism,Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)","Metabolism of proteins","Immune System","Cellular responses to ext
ernal stimuli",Apoptosis,"Nervous system development","Metabolism of amino acids and derivatives","Infectious disease","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA Pol
ymerase II Transcription","Post-translational protein modification","Innate Immune System","Metabolism of lipids","Cellular responses to stress","Cytokine Signaling in Immune system","Intrinsic Pathwa
y for Apoptosis","Axon guidance","Branched-chain amino acid catabolism","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Tra
nscription Pathway",SUMOylation,"SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroi
ds","Cellular response to hypoxia","Interferon Signaling","Apoptotic factor-mediated response","EPH-Ephrin signaling","Leishmania parasite growth and survival","Activation of NMDA receptors and postsy
naptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-1 Infection","T
oll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interferon gamma
 signaling","Cytochrome c-mediated apoptotic response","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",
"HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Translation of structural proteins","MyD88 cascade initiated on
 plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Regulation of IFNG signaling","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated ant
i-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Maturation of protein 3a","MAP kinase activation","Biosynthesis of maresin-
like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","
ERK/MAPK targets","ERKs are inactivated","Metabolism of vitamins and cofactors","Metabolism of fat-soluble vitamins","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone 
biosynthesis"}

> <broad_targets>
{GPBAR1,NR1H4,NR1I2,VDR}

> <broad_moa>
{"FXR antagonist","vitamin D receptor agonist"}

> <synonyms>
{RESTW79,"LITHOCHOLIC ACID",434-13-9,434139,"Lithocolic acid",Lithocholate,"3alpha-Hydroxy-5beta-cholan-24-oic acid","3alphaHydroxy5betacholan24oic acid","3alpha-Hydroxy-5beta-cholanic acid","3alphaHy
droxy5betacholanic acid","3alpha-Hydroxycholanic acid","3alphaHydroxycholanic acid","3-alpha-Hydroxycholanic acid","5beta-Cholanic acid-3alpha-ol","5betaCholanic acid3alphaol",NCI-C03861,NCIC03861,3,T
2202,Prestw-796,"Lithocholic acid"}

> <pdid>
PD001530

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 P   0  0
   22.0998    2.2500    0.0000 O   0  5
   20.8009    1.5002    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 N   0  3
   28.5991    0.0004    0.0000 C   0  0
   27.2998    2.2500    0.0000 C   0  0
   28.5987    1.5002    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  CHG  2  19  -1  24   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19226

> <plate>
PLATE 009

> <well>
G10

> <supplier_cmpd_name>
Miltefosine

> <ctcr_id>
4275

> <supplier_cmpd_id>
T0033

> <smiles>
CCCCCCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C

> <pd_targets>
{FTL,LMNA,HEXB,CDC25A,AKT1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,Hydrolase,Phosphatase,Protease,Kinase,"Protein Phosphatase","Cysteine protease","Protein Kinase","Serine/threonine/tyrosine protein phosphatase",
"Cysteine protease CA clan","AGC protein kinase group","Cysteine protease C1A family","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Disease,"Gene expression (Transcription)","Membrane Trafficking",Mitotic,"Diseases of metabolism","Cell Cycle Checkpoints","RNA Polymerase II Transcription",
"trans-Golgi Network Vesicle Budding","M Phase","Diseases of glycosylation","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and A
naphase","Diseases associated with glycosaminoglycan metabolism","p53-Independent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Mitotic Anaphase","Defective HEXB causes GM2G2","p53
-Independent DNA Damage Response","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradat
ion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline, inner salt",Miltefosine,58066-85-6,58066856,Hexadecylphosphocholine,Miltex,Impavido,Hexadecylphosphorylcholine,HDPC,n-Hexadecylphosphorylcholine,nHexadecylphosphorylcholine,Miltefosinum,Mil
tefosina,"hexadecyl 2-(trimethylammonio)ethyl phosphate","hexadecyl 2(trimethylammonio)ethyl phosphate",1-Hexadecylphosphorylch,1Hexadecylphosphorylch,T0033,NSC605583,1505329,"NSC 605583",MILTEFOSINE,
"Miltefosin C"}

> <pdid>
PD000933

> <targets>
{Akt,HIV}

> <classes>
{antineoplastic,Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{3599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19227

> <plate>
PLATE 009

> <well>
G11

> <supplier_cmpd_name>
L(+)-Ascorbic acid

> <ctcr_id>
5098

> <supplier_cmpd_id>
T0928

> <smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001815,SR05000001815,"L-Ascorbic Acid, Free Acid","LAscorbic Acid, Free Acid",Spectrum_000170,Spectrum000170,Spectrum-000170,"Spectrum 000170",SpecPlus_000867,SpecPlus000867,SpecPlus-000867,"
SpecPlus 000867",Spectrum2_001948,Spectrum2001948,Spectrum2-001948,"Spectrum2 001948",Spectrum3_000228,Spectrum3000228,Spectrum3-000228,"Spectrum3 000228",Spectrum4_001906,Spectrum4001906,Spectrum4-00
1906,"Spectrum4 001906",Spectrum5_000592,Spectrum5000592,Spectrum5-000592,"Spectrum5 000592",BSPBio_001875,BSPBio001875,BSPBio-001875,"BSPBio 001875",KBioGR_002498,KBioGR002498,KBioGR-002498,"KBioGR 0
02498",KBioSS_000650,KBioSS000650,KBioSS-000650,"KBioSS 000650",(r)-5-(1,(r)5(1,2-dihydroxy-ethyl)-3,2dihydroxyethyl)3,4-dihydroxy-5h-furan-2,4dihydroxy5hfuran2,T0928,1502230,"L(+)-Ascorbic acid","ASC
ORBIC ACID"}

> <pdid>
PD000091

> <targets>
{}

> <classes>
{antiviral,antiscorbutic}

> <pubchem_cids>
{54676536}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 49  0  0  0  0            999 V2000
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4719   -8.2606    0.0000 C   0  0
    6.4643   -9.7613    0.0000 N   0  0
    5.2484  -10.6165    0.0000 C   0  0
    3.7823  -10.2994    0.0000 C   0  0
    2.7746  -11.4104    0.0000 C   0  0
    3.2330  -12.8387    0.0000 C   0  0
    4.6991  -13.1559    0.0000 C   0  0
    5.7068  -12.0448    0.0000 C   0  0
    7.2060  -12.0504    0.0000 N   0  0
    7.6747  -10.6255    0.0000 C   0  0
    9.1002  -10.1587    0.0000 O   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -3.7124    4.0029    0.0000 N   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33 24  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 29 40  1  0
 40 41  1  0
 41 42  2  0
 42 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19228

> <plate>
PLATE 009

> <well>
G12

> <supplier_cmpd_name>
AKT inhibitor VIII

> <ctcr_id>
11960

> <supplier_cmpd_id>
T3346

> <smiles>
C1CN(CCC1n1c2ccccc2[nH]c1=O)Cc1ccc(cc1)c1nc2cc3c(cc2nc1c1ccccc1)[nH]cn3

> <pd_targets>
{AKT2,AKT3,AKT1,ACP1}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphatase,"Protein Kinase","Protein Phosphatase","AGC protein kinase group","Tyrosine protein phosphatase","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Signaling by Insulin receptor","Generic Transcription Pathway","Ins
ulin receptor signalling cascade","Transcriptional Regulation by TP53","IRS-mediated signalling","Regulation of TP53 Activity","PI3K Cascade","Regulation of TP53 Expression and Degradation","PKB-media
ted events","Regulation of TP53 Degradation","PDE3B signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Akt inhibitor VIII",Akti-1/2,Akti1/2,612847-09-3,612847093,"Akt Inhibitor VIII, Isozyme-Selective, Akti-1/2","Akt Inhibitor VIII, IsozymeSelective, Akti1/2",Akt-I-1/2,AktI1/2,"isozyme-selective, Akt
i-1/2","isozymeselective, Akti1/2","imidazoquinoxaline 16h",UNII-YX4CPQ6V6X,UNIIYX4CPQ6V6X,YX4CPQ6V6X,MLS003509084,MLS006010829,CHEMBL258844,GTPL5921,SC,T3346,"AKT inhibitor VIII"}

> <pdid>
PD012952

> <targets>
{Akt,Akt1,Akt2,Akt3,Apoptosis}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{135398501}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19229

> <plate>
PLATE 009

> <well>
G13

> <supplier_cmpd_name>
Menadiol Diacetate

> <ctcr_id>
11130

> <supplier_cmpd_id>
T2570

> <smiles>
c12c(c(cc(c1OC(=O)C)C)OC(=O)C)cccc2

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetomenaphthone,"Vitamin K4","Menadiol diacetate",573-20-6,573206,Kapilin,"2-Methylnaphthalene-1,4-diyl diacetate","2Methylnaphthalene1,4diyl diacetate",Adaprin,Kapilon,Kayvite,Pafavit,"Prokayvit or
al","Kativ powder","Vitamin K diacetate",Davitamon-K,DavitamonK,"Vitavel K",Davitamon-K-ora,DavitamonKora,T2570,"Menadiol Diacetate"}

> <pdid>
PD014411

> <targets>
{VK4,Apoptosis,Endogenous Metabolite}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  9 13  1  0
  8 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19230

> <plate>
PLATE 009

> <well>
G14

> <supplier_cmpd_name>
Ethyl gallate

> <ctcr_id>
12608

> <supplier_cmpd_id>
T3729

> <smiles>
CCOC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{SQLE}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL GALLATE",831-61-8,831618,"Ethyl 3,4,5-trihydroxybenzoate","Ethyl 3,4,5trihydroxybenzoate","Gallic acid ethyl ester",Phyllemblin,"Nipagallin A",Ethylgallate,"Progallin A","Benzoic acid, 3,4,5-t
rihydroxy-, ethyl ester","Benzoic acid, 3,4,5trihydroxy, ethyl ester","Gallic acid, ethyl ester","Nipa No. 48","NIPA 48",3,T3729,"Ethyl gallate"}

> <pdid>
PD065354

> <targets>
{Akt,MMP-2,MMP-9,NF-¦ÊB}

> <classes>
{"Cytoskeletal Signaling",NF-¦ªb,Proteases/Proteasome,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{13250}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19231

> <plate>
PLATE 009

> <well>
G15

> <supplier_cmpd_name>
Menadione

> <ctcr_id>
4412

> <supplier_cmpd_id>
T0449

> <smiles>
CC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
{USP2,TGM2,GAPDH,FFP,KMT2A,MEN1,TGR,MAPT,RORC,HIF1A,ALD,LEF,CYP3A4,ABHD5,PLIN5,TST,GROES,GROL,HSPD1,HSPE1,DUSP6,MAOA,IDO1,BLM,LMNA,CDC25B,TP53,CYP2D6,CYP2C9,CYP1A2,ATM,GAA,AOX1,CDC25A,GSR,TPR,UCHL3,CD
C25C,PKM,ALDH1A1,CYP2C19,AMPC,ALDOA,HPGD,HBB,PLIN1,DUSP1,MAOB,GGCX,VKORC1,VKORC1L1,F2,F9,PROC,PROS1,BGLAP,BOTA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein","Secreted protein",Protease,Aminoacyltransferase,Oxidoreductase,Transfera
se,Reader,"Nuclear receptor","Cytochrome P450",Phosphatase,Kinase,Hydrolase,Lyase,"Cysteine protease","Protein-glutamine glutamyl-transferase",Bromodomain,"Nuclear hormone receptor subfamily 1","Metal
lo protease","Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein Kinase","Serine protease","Cysteine protease CA clan","Nuclear hormone rece
ptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine/threonine/tyrosine protein phosphatase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P4
50 family 1A","Atypical protein kinase group","Serine protease PA clan","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome
 P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cysteine protease C12 family","Cytochrome P450 2C19","Serine protease S1A subfamily"
,"Metallo protease M27 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","2.3.2.- Aminoacyltransferases","Nuclear hormone receptors","Cytochrome P450","Catecholamine turnover","1.13.11.- Dioxygenases","Kinases (EC 2.7.x.x)","
3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","Eicosanoid turnover","Carboxylases and decarboxylases","CA: Cysteine (C) Peptidases","2.3.2.13 Transglutaminases","1F. Reti
noic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family",Atypical,"Prostaglandin synthases",Carboxylases,"PA: Serine (S) Peptidases","C19: Ubiquitin-specific prot
ease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C12: Ubiquitin C-terminal hydrolase","S1: Chymotrypsin","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Cellular responses to external stimuli",Disease,"Immune System","DNA Repair","Cell Cycle","Metabolism of proteins",Hemostasis,"Signal T
ransduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Transmission across Chemical Synapses","Cellular responses to stress","Infectious disease","Metabolism of lipids","Metabol
ism of amino acids and derivatives","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of vitamins an
d cofactors","Post-translational protein modification","Platelet activation","signaling and aggregation","MAPK family signaling cascades","Diseases of hemostasis","Generic Transcription Pathway","Gluc
ose metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving medi
ators (SPMs)","Sulfur amino acid metabolism","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Tryptophan catabolism","Homology Directed Repair","M Phase","Mitotic G2-G2/M phas
es","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolism of water-soluble vitamins and cofactors",Deubiquitination,"Response to elevated platelet cytosolic Ca2+","Neutrophil
 degranulation","Triglyceride metabolism","MAPK1/MAPK3 signaling","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of fat-soluble vitamins","Gamma carboxylati
on","hypusine formation and arylsulfatase activation","Transcriptional Regulation by TP53",Gluconeogenesis,"Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","Toll L
ike Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","G2/M Transition","p53-Dependent
 G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Vitamins B6 activation to pyridoxal phosphate","p53-Independent G1/S DNA damage checkpoint","UC
H proteinases",Glycolysis,"Ethanol oxidation","Platelet degranulation","Triglyceride catabolism","RAF/MAP kinase cascade","Defective factor IX causes hemophilia B","Metabolism of vitamin K","Defective
 factor VIII causes hemophilia A",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Transcriptional regulation by RUNX2","Neurotoxicity of clostridium toxins","Regulation of TP5
3 Activity","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Sulfide oxidation to sulfate","MyD88 cascade initiated on plasma mem
brane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Cyclin A/B1/B2 associated events during G2/M transiti
on","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Glycogen storage disease type II (GAA)","p53-Independent DNA Damage Response","TP53 Regulates Metabolic Genes","TP53 Regulates Transcription of 
Cell Cycle Genes","Biosynthesis of D-series resolvins","Negative regulation of MAPK pathway","Defective gamma-carboxylation of F9","Defective F8 cleavage by thrombin","Defective F9 activation","Gamma-
carboxylation of protein precursors","RUNX2 regulates bone development","Toxicity of botulinum toxin type A (botA)","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NM
DARs","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","CYP2E1 reactions","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","TP53 regulates transcription of additional cell cycle genes whose exact role in the p5
3 pathway remain uncertain","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pa
iring and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AOX1,BGLAP,F10,F2,F7,F9,GGCX,NQO1,NQO2,PROC,PROS1,PROZ,VKORC1,VKORC1L1}

> <broad_moa>
{"mitochondrial DNA polymerase inhibitor","phosphatase inhibitor"}

> <synonyms>
{menadione,58-27-5,58275,"Vitamin K3","2-Methyl-1,4-naphthoquinone","2Methyl1,4naphthoquinone","2-methylnaphthalene-1,4-dione","2methylnaphthalene1,4dione",Menaphthone,Kayquinone,2-Methylnaphthoquinon
e,2Methylnaphthoquinone,"2-Methyl-1,4-naphthalenedione","2Methyl1,4naphthalenedione",Thyloquinone,Kappaxin,Klottone,Panosine,Kayklot,Kolklot,Menaphthon,Menadion,T0449,NSC4170,1502254,"NSC 4170",Menadi
one,MENADIONE,MNQ}

> <pdid>
PD001331

> <targets>
{}

> <classes>
{"prothrombogenic agent"}

> <pubchem_cids>
{4055}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19232

> <plate>
PLATE 009

> <well>
G16

> <supplier_cmpd_name>
SC66

> <ctcr_id>
12609

> <supplier_cmpd_id>
T3132

> <smiles>
C1C/C(=C\c2ccncc2)/C(=O)/C(=C/c2ccncc2)/C1

> <pd_targets>
{HSP90AA1,RORC,DDIT3,XBP1,TPR,TGR,HTT,MAPT,AMPC,MAPK1,FFP}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor","Unclassified protein",Enzyme,"Nuclear receptor",Oxidoreductase,Hydrolase,Kinase,Transferase,"Nuclear hormone receptor subfamily 1","Protein Kinase","
Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Heat shock proteins","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Metabolism of proteins","Neuronal System","Immune System",Mitotic,"RNA Polymerase II Transcription","Unfolded Protein Response (UPR)","Transmission acr
oss Chemical Synapses","Innate Immune System","Mitotic G2-G2/M phases","Generic Transcription Pathway","ATF6 (ATF6-alpha) activates chaperones","Neurotransmitter receptors and postsynaptic signal tran
smission","Toll-like Receptor Cascades","G2/M Transition","Transcriptional regulation by RUNX3","FOXO-mediated transcription","ATF6 (ATF6-alpha) activates chaperone genes","Transcriptional Regulation 
by MECP2","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated trans
cription of cell death genes","Regulation of MECP2 expression and activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphas
e microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","MAP kinase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP k
inases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SC66,871361-88-5,871361885,"(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone","(2E,6E)2,6bis(pyridin4ylmethylene)cyclohexanone","SC 66",MLS000729928,"(2E,6E)-2,6-Bis(4-pyridinylmethylene)cyclohexa
none","(2E,6E)2,6Bis(4pyridinylmethylene)cyclohexanone","(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one","(2E,6E)2,6bis(pyridin4ylmethylidene)cyclohexan1one",SMR000308205,(2E,6E)-2,6E)2,6-bi
s(4-pyridylmethyle,6bis(4pyridylmethyle,T3132}

> <pdid>
PD016579

> <targets>
{Akt}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{6018993}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19233

> <plate>
PLATE 009

> <well>
G17

> <supplier_cmpd_name>
Pyridoxine hydrochloride

> <ctcr_id>
152

> <supplier_cmpd_id>
T0973L

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 N   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8985    2.2508    0.0000 C   0  0
    5.1983    3.0013    0.0000 C   0  0
    5.1978    4.5013    0.0000 C   0  0
    6.4970    3.7519    0.0000 C   0  0
    6.4978    2.2521    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4398    0.0000 N   0  0
    4.4674   -5.8782    0.0000 O   0  0
    3.2310   -6.7275    0.0000 N   0  0
    2.0412   -5.8141    0.0000 C   0  0
    0.6003   -6.2309    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10 19  2  0
 19  3  1  0
 19  6  1  0
  7 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19234

> <plate>
PLATE 009

> <well>
G18

> <supplier_cmpd_name>
GSK690693

> <ctcr_id>
5019

> <supplier_cmpd_id>
T6285

> <smiles>
CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N

> <pd_targets>
{PRKACB,ULK1,KIT,RPS6KA4,PRKD1,PKNB,PKN2,ULK2,PRKG2,MAP3K19,PRKACA,PRKD3,TAOK3,NUAK2,PIM2,MELK,LATS2,HIPK1,PAK5,AKT1,PRKCH,PRKCE,PRKAA2,DAPK3,ROCK1,AKT2,ROCK2,AKT3,GSK3B,DAPK1,HIPK3,RET,PRKCI,PAK1,PDG
FRB,PRKG1,PAK4,PRKX,EIF2AK2,CLK2,CAMK4,MAP3K3,PIM1,SGK3,CAMK1D,HIPK2,STK36,NLK,PAK6,TAOK1,PIM3,PIP5K1C,CIT,TAOK2,STK26,GSK3A,GRK7,PKN1,PRKCD,RPS6KA5,RPS6KA1,GRK1,DCLK1,PAK2,DCLK3,CHEK2,MAP3K2,NUAK1,PR
KCQ,MARK2,SIK2,PRKCB,PRKCA,PRKCG,PRKCZ,PRKACG}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","AGC protein kinase group","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","CMGC protein kinas
e group","AGC protein kinase PKA family","Other protein kinase ULK family","Tyrosine protein kinase PDGFR family","AGC protein kinase RSK family","CAMK protein kinase PKD family","AGC protein kinase P
KN family","AGC protein kinase PKG family","STE protein kinase STE11 family","STE protein kinase STE20 family","CAMK protein kinase CAMK1 family","CAMK protein kinase PIM family","AGC protein kinase N
DR family","CMGC protein kinase DYRK family","AGC protein kinase AKT family","AGC protein kinase PKC family","CAMK protein kinase DAPK family","AGC protein kinase DMPK family","CMGC protein kinase GSK
 family","Tyrosine protein kinase Ret family","Other protein kinase PEK family","CMGC protein kinase CLK family","AGC protein kinase SGK family","CMGC protein kinase MAPK family","AGC protein kinase G
RK family","CAMK protein kinase DCAMK1 family","CAMK protein kinase RAD53 family","AGC protein kinase MSK subfamily","STE protein kinase TAO subfamily","CAMK protein kinase NuaK subfamily","CAMK prote
in kinase MELK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase PAKB subfamily","AGC protein kinase PKC eta subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK 
subfamily","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Other protein kinase PKR","STE protein kinase MEKK2","CMGC protein kinase nmo subfamily","AGC protein kinase CRI
K subfamily","STE protein kinase YSK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","CAM
K protein kinase QIK subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Protein kinase A (PKA) family","Other protein kinases","TK: Tyrosine kinase","R
SK family","Protein kinase D (PKD) family","Protein kinase N (PKN) family","Protein kinase G (PKG) family","STE20 family","CAMK-like (CAMKL) family","PIM family","NDR family","Dual-specificity tyrosin
e-(Y)-phosphorylation regulated kinase (DYRK) family","Akt (Protein kinase B","PKB) family","Protein kinase C (PKC) family","Death-associated kinase (DAPK) family","DMPK family","Glycogen synthase kin
ase (GSK) family","CLK family","CAMK1 family","STE11 family","SGK family","Mitogen-activated protein kinases (MAP kinases)","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","G
 protein-coupled receptor kinases (GRKs)","DCAMKL family","Unc-51-like kinase (ULK) family","Receptor tyrosine kinases (RTKs)","MSK subfamily","STE20 subfamily","TAO subfamily","NuaK subfamily","MELK 
subfamily","HIPK subfamily","PAKB subfamily","Eta subfamily","AMPK subfamily","Rho kinase","GSK subfamily","Iota subfamily","PAKA subfamily","PEK family","nmo subfamily","Other DMPK family kinases","Y
SK subfamily","Opsin/rhodopsin kinases","Delta subfamily","RSK subfamily","CHK1 subfamily","MARK subfamily","QIK subfamily","Alpha subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ty
pe XIV RTKs: RET","Other PEK family kinases"}

> <pathway_reactome>
{"Signal Transduction",Autophagy,Disease,"Developmental Biology",Metabolism,"Cell Cycle","Gene expression (Transcription)","Immune System","Programmed Cell Death",Hemostasis,"Transport of small molecu
les","Intracellular signaling by second messengers",Macroautophagy,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","Metabolism of lipids
","Signaling by Rho GTPases","MAPK family signaling cascades",Mitotic,"Signaling by Hippo","RNA Polymerase II Transcription","Signaling by GPCR","Innate Immune System",Apoptosis,"Signaling by Receptor
 Tyrosine Kinases","Infectious disease","Death Receptor Signalling","Platelet homeostasis","Disorders of Developmental Biology","Cytokine Signaling in Immune system","Ion channel transport","Signaling
 by WNT","DAG and IP3 signaling","Selective autophagy","Signaling by KIT in disease","Axon guidance","Sphingolipid metabolism","RHO GTPase Effectors","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","
Generic Transcription Pathway","GPCR downstream signalling","Fcgamma receptor (FCGR) dependent phagocytosis","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Insulin recep
tor","SARS-CoV Infections","p75 NTR receptor-mediated signalling","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Influenza Infection","Disorders of 
Nervous System Development","Signaling by Interleukins","FLT3 signaling in disease","Stimuli-sensing channels","Beta-catenin independent WNT signaling","M Phase","Apoptotic execution phase","Toll-like
 Receptor Cascades","HIV Infection","CaM pathway",Mitophagy,"Drug resistance of KIT mutants","L1CAM interactions","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","RAF/MAP kinase cascad
e","G2/M Transition","Transcriptional Regulation by TP53","Signaling by ROBO receptors","G alpha (z) signalling events","Role of phospholipids in phagocytosis","Caspase activation via Dependence Recep
tors in the absence of ligand","Semaphorin interactions","Insulin receptor signalling cascade","SARS-CoV-1 Infection","RET signaling","p75NTR signals via NF-kB","EPH-Ephrin signaling","Negative regula
tion of the PI3K/AKT network","cGMP effects","Leishmania parasite growth and survival","NS1 Mediated Effects on Host Pathways","Pervasive developmental disorders","Interleukin-1 family signaling","Sig
naling by FLT3 ITD and TKD mutants","Ca2+ pathway","Mitotic Metaphase and Anaphase","RHO GTPases activate CIT","Apoptotic cleavage of cellular proteins","G alpha (i) signalling events","Toll Like Rece
ptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Mitotic Prophase","Calmodulin induced events","Receptor Mediated Mitophagy","Dasatinib-resistant KIT mutants","Recycling pathway of L1","RAS 
processing","Centrosome maturation","Regulation of TP53 Activity","Activation of RAC1","Sema4D in semaphorin signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","p75
NTR recruits signalling complexes","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania parasite infection","Inhibition o
f PKR","Loss of function of MECP2 in Rett syndrome","Interleukin-1 signaling","STAT5 activation downstream of FLT3 ITD mutants","Mitotic Anaphase","SEMA3A-Plexin repulsion signaling by inhibiting Inte
grin adhesion","Visual phototransduction","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","MyD88 cascade initiated on plasma membrane","The role of Ne
f in HIV-1 replication and disease pathogenesis","Nuclear Envelope Breakdown","PKA-mediated phosphorylation of CREB","Loss of proteins required for interphase microtubule organization from the centros
ome","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Replication of the S
ARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Loss of phosphorylation of MECP2 at T308","Separation of Sister Chromatids","The phototransduction cascade","MAP kinase act
ivation","Nef and signal transduction","Depolymerisation of the Nuclear Lamina","PKA activation","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","PKB-mediated events",Inactivat
ion,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3,PAK4,PAK6,PAK7,PRKCQ,PRKG1,PRKX}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{SCHEMBL2195376,CHEMBL2140607,CHEBI:91396,HMS3244O05,HMS3244O06,HMS3244P05,HMS3295E23,HMS3654K04,AKOS032947266,NCGC00387843-03,NCGC0038784303,AK103308,FT-0770878,FT0770878,S-7812,S7812,BRD-A87137733-0
01-01-5,BRDA87137733001015,Q27163256,T6285,SY-690693,S1113,GSK690693}

> <pdid>
PD011131

> <targets>
{AKT1,2,3,Akt}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{16048642}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.7796   -5.7206    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8788   -4.1903    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 N   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16  8  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19235

> <plate>
PLATE 009

> <well>
G19

> <supplier_cmpd_name>
D-Biotin

> <ctcr_id>
670

> <supplier_cmpd_id>
T1116

> <smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <pd_targets>
{LMNA,PKM,L3MBTL1,ABL1,RIN1,IDE,PCCB,HLCS,MCCC2,ACACB,MCCC1,PC,PCCA,ACACA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Kinase,Ligase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","TK protein kinase group","Tyrosine protein kinase Ab
l family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Peptidases and proteinases","Carboxylases and decarboxylases","ME: Metallo (M) Peptidases",Carboxylases,"M16: Pitrilysin"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Metabolism of proteins",Disease,Mitotic,"Metabolism of carbohydrates","RNA Polymerase II Transcription","Post-translational protein modifica
tion","Diseases of metabolism","Metabolism of lipids","M Phase","Glucose metabolism","Generic Transcription Pathway",Deubiquitination,"Defects in vitamin and cofactor metabolism","Metabolism of steroi
ds","Mitotic Metaphase and Anaphase",Glycolysis,"Transcriptional Regulation by TP53","Ub-specific processing proteases","Defects in biotin (Btn) metabolism","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","Mitotic Anaphase","Regulation of TP53 Activity","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)","Nuclear Envelope (NE) Reassemb
ly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACACA,ACACB,HLCS,MCCC1,MCCC2,PC,PCCA,PCCB,SLC5A6}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"(+)-cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid","(+)cisHexahydro2oxo1Hthieno(3,4)imidazole4valeric acid","(+) cis Hexahydro 2 oxo 1H thieno(3,4)imidazole 4 valeric acid",biotin,d-bio
tin,dbiotin,"d biotin",58-85-5,58855,"58 85 5",v,Prestw-418,Biotin}

> <pdid>
PD001108

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{171548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0  2  0  0  0
   -6.4948    0.7483    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0  1  0  0  0
   -7.7974    2.9963    0.0000 C   0  0  2  0  0  0
   -6.4995    3.7483    0.0000 C   0  0  1  0  0  0
   -5.1993    3.0004    0.0000 C   0  0  1  0  0  0
   -3.9023    3.7556    0.0000 O   0  0
   -3.9069    5.2564    0.0000 C   0  0  2  0  0  0
   -5.2098    5.9999    0.0000 O   0  0
   -5.2174    7.4999    0.0000 C   0  0
   -3.9222    8.2565    0.0000 C   0  0  1  0  0  0
   -2.6194    7.5131    0.0000 C   0  0  1  0  0  0
   -2.6117    6.0131    0.0000 C   0  0  1  0  0  0
   -1.3089    5.2698    0.0000 O   0  0
   -1.3242    8.2697    0.0000 O   0  0
   -3.9298    9.7565    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0  2  0  0  0
    5.1842   -6.0040    0.0000 O   0  0
    5.1766   -7.5040    0.0000 C   0  0  1  0  0  0
    6.4719   -8.2606    0.0000 C   0  0  2  0  0  0
    7.7747   -7.5171    0.0000 C   0  0  1  0  0  0
    7.7822   -6.0171    0.0000 C   0  0  1  0  0  0
    9.0851   -5.2737    0.0000 O   0  0
    9.0699   -8.2737    0.0000 O   0  0
    6.4643   -9.7605    0.0000 O   0  0
    3.8716   -8.2452    0.0000 C   0  0
    2.5774   -7.4868    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13  7  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  1
 24 27  1  6
 23 28  1  6
 17 29  1  6
 16 30  1  1
 15 31  1  6
 31 32  1  0
  6 33  1  0
  1 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 46 47  1  6
 45 48  1  1
 44 49  1  6
 43 50  1  1
 50 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19236

> <plate>
PLATE 009

> <well>
G20

> <supplier_cmpd_name>
Vaccarin

> <ctcr_id>
12610

> <supplier_cmpd_id>
T3881

> <smiles>
c1(cc(=O)c2c(c(c(cc2o1)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)CO)O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vaccarin,53452-16-7,53452167,HY-N1419,HYN1419,s9230,AKOS030573644,ZINC169724091,CCG-270413,CCG270413,CS-0016850,CS0016850,Y0210,T3881}

> <pdid>
PD065171

> <targets>
{P-Akt,PERK,CD31}

> <classes>
{"Cytoskeletal Signaling",MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{71307582}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19237

> <plate>
PLATE 009

> <well>
G21

> <supplier_cmpd_name>
Vitamin E Acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
T1016

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]3(C)CCc4c(C)c(OC(=O)C)c(C)c(C)c4O3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin E acetate",HY-B1278A,"DL-±-Tocopherol acetate","DL-±-Tocopherol acetate"}

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    9.1052   -3.7299    0.0000 F   0  0
    7.7985   -1.4844    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19238

> <plate>
PLATE 009

> <well>
G22

> <supplier_cmpd_name>
Crizotinib

> <ctcr_id>
5753

> <supplier_cmpd_id>
T1661

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)cc(F)cc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC756645,NSC-756645,AB01273972-01,AB0127397201,756645,"NSC 756645",Crizotinib,PF-2341066}

> <pdid>
PD004074

> <targets>
{}

> <classes>
{"ALK inhibitor"}

> <pubchem_cids>
{54613769}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
   14.0881   -4.9705    0.0000 O   0  0
   12.7176   -4.3608    0.0000 C   0  0
   11.5031   -5.2427    0.0000 C   0  0
   10.1342   -4.6338    0.0000 N   0  0
    8.8339   -5.3815    0.0000 C   0  0
    7.7422   -4.3714    0.0000 C   0  0
    8.3333   -3.0066    0.0000 C   0  0
    9.8249   -3.1660    0.0000 N   0  0
    6.2733   -4.6785    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    4.3368   -6.4106    0.0000 N   0  0
    3.3368   -5.2925    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8050   -3.8675    0.0000 C   0  0
    5.2733   -3.5605    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
 15 27  1  0
 27 12  1  0
 27 28  2  0
 28  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19239

> <plate>
PLATE 009

> <well>
H3

> <supplier_cmpd_name>
PF-04217903

> <ctcr_id>
5606

> <supplier_cmpd_id>
T2676

> <smiles>
OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2

> <pd_targets>
{PDE3A,PDE3B,CYP2C9,MET,PDE5A,PDE10A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Cytochrome P450",Kinase,"Phosphodiesterase 3","Cytochrome P450 family 2","Protein Kinase","Phosphodiesterase 5","Phosphodiesterase 10","Phosphodiesterase 3A","Cytochrome P45
0 family 2C","TK protein kinase group","Phosphodiesterase 5A","Phosphodiesterase 3B","Phosphodiesterase 10A","Cytochrome P450 2C9","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","Cyclic nucleotide turnover/signalling","CYP2 family: drug metabolising subset","Receptor kinases",Phosphodiesterases,3',"5'-cyclic nucleotid
e (PDEs)","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Hemostasis,"Signal Transduction","Biological oxidations","Nervous system development","Platelet homeostasis","Signaling by Receptor Tyrosine Kinases","Phase I - Fun
ctionalization of compounds","Axon guidance","Nitric oxide stimulates guanylate cyclase","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","cGMP 
effects","Insulin receptor signalling cascade",Xenobiotics,"Sema4D in semaphorin signaling","IRS-mediated signalling","CYP2E1 reactions","Sema4D mediated inhibition of cell attachment and migration","
PI3K Cascade","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{MET}

> <broad_moa>
{"c-Met inhibitor"}

> <synonyms>
{F0421790,SMR004702763,AB0033686,FT-0700423,FT0700423,PF-04217903,PF04217903,956905-27-4,956905274,1159490-85-3,1159490853,"PF 04217903",UNII-CYJ9ATV1IJ,UNIICYJ9ATV1IJ,PF-4217903,PF4217903,CYJ9ATV1IJ,
CHEMBL2001019,"Met tyrosine kinase inhibitor PF-04217903","Met tyrosine kinase inhibitor PF04217903","956905-27-4 (free base)","956905274 (free base)","PF-04217903 (phenolsulfo","PF04217903 (phenolsul
fo",T2676,S1094}

> <pdid>
PD011144

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{17754438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.4374    6.2772    0.0000 C   0  0
    1.0363    4.8318    0.0000 C   0  0
    2.0874    3.7605    0.0000 C   0  0
    3.5398    4.1354    0.0000 O   0  0
    1.6861    2.3143    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0  2  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.3949    1.7454    0.0000 C   0  0
    4.1685    1.5408    0.0000 C   0  0
    5.1849    0.4377    0.0000 O   0  0
    4.6162    2.9733    0.0000 C   0  0
    6.0796    3.3025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14  9  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 13  1  0
 23 17  1  0
 23 24  1  1
 10 25  1  1
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19240

> <plate>
PLATE 009

> <well>
H4

> <supplier_cmpd_name>
17 alpha-propionate

> <ctcr_id>
12611

> <supplier_cmpd_id>
T3357

> <smiles>
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C(=O)CO

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"7 ALPHAPROPIONAT",Clascoterone,"17 alpha-propionate","17 alphapropionate",19608-29-8,19608298,CB-03-01,CB0301,"Cortexolone 17alpha-propionate","Cortexolone 17alphapropionate",UNII-XN7MM8XG2M,UNIIXN7
MM8XG2M,"Cortexolone 17 alpha-propionate","Cortexolone 17 alphapropionate",XN7MM8XG2M,"Clascoterone (USAN)","Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-","Pregn4ene3,20dione, 21hydroxy17(1ox
opropoxy)",Winlev,T3357}

> <pdid>
PD056557

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11750009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.4630   -6.6509    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    5.2088    5.9860    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0925   -2.3956    0.0000 C   0  0
    4.9083   -4.8848    0.0000 C   0  0
    4.2146   -6.5095    0.0000 O   0  0
    0.3485   -5.1036    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 21 30  1  0
 30  8  1  0
  4 31  1  0
  4 32  1  0
  3 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19241

> <plate>
PLATE 009

> <well>
H5

> <supplier_cmpd_name>
HO-3867

> <ctcr_id>
12612

> <supplier_cmpd_id>
T6537

> <smiles>
CC1(N(C(C(=C1)CN1C/C(=C\c2ccc(cc2)F)/C(=O)/C(=C/c2ccc(cc2)F)/C1)(C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{O386,HO-3867,HO3867,1172133-28-6,1172133286,SCHEMBL14239709,C28H30F2N2O2,EX-A2319,EXA2319,2463AH,s7501,ZINC114897819,CCG-269393,CCG269393,CS-5778,CS5778,BS-14430,BS14430,HY-100453,HY100453,A14264,T65
37}

> <pdid>
PD021571

> <targets>
{STAT3}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{46871899}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 Cl  0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19242

> <plate>
PLATE 009

> <well>
H6

> <supplier_cmpd_name>
Chlormadinone acetate

> <ctcr_id>
2479

> <supplier_cmpd_id>
T1596

> <smiles>
CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)=O

> <pd_targets>
{HIF1A,TGR,FTL,NPSR1,PGR,AR,THRB,ALD,ALDH1A1,MAPK1,NR3C1,CYP2C19}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Family A G protein-coupled receptor","Nuclear receptor",Protease,Oxidoreductase,Kinase,"Cytochrome P450","Peptide receptor (f
amily A GPCR)","Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 2","Short peptide receptor (family A GPCR)","N
uclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Cytochrome P450 family 2C","Neuropeptide receptor",
"Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","
CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Neuropeptide S receptor","Steroid hormone receptors","1A. Thyroid hormone recepto
rs","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Immune System","Cellular responses to stress","Mem
brane Trafficking","Infectious disease","RNA Polymerase II Transcription","Post-translational protein modification","Biological oxidations","Innate Immune System","Cellular response to hypoxia","trans
-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway",SUMOylation,"Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Oxygen-dependent proline hy
droxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target p
roteins","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","FOXO-mediated transcription","Cytochrome P450 - arranged by substrate type","Anti-inflammatory response favouring Leishmania parasit
e infection","RUNX2 regulates bone development","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","FOXO-mediated transcription of oxidative stress","metabolic and n
euronal genes",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear even
ts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PGR}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{"Chlormadinone (acetate)",Spectrum3_001992,Spectrum3001992,Spectrum3-001992,"Spectrum3 001992",BSPBio_003592,BSPBio003592,BSPBio-003592,"BSPBio 003592",SPECTRUM1505327,SCHEMBL4948575,CHEMBL3039366,KB
io3_003029,KBio3003029,KBio3-003029,"KBio3 003029",NPD5386,BDBM233043,HMS1922D14,HMS2093B19,HMS3374I03,Pharmakon1600-01505327,Pharmakon160001505327,CCG-38997,CCG38997,NSC758967,NSC-758967,NCGC001779,1
505327,"CHLORMADINONE ACETATE"}

> <pdid>
PD000935

> <targets>
{}

> <classes>
{progestin,antiandrogen}

> <pubchem_cids>
{6710779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 C   0  0
   -3.9079   -5.2319    0.0000 O   0  0
   -2.6196   -7.4877    0.0000 O   0  0
   -0.0166   -7.4980    0.0000 O   0  0
    5.1873   -7.5117    0.0000 S   0  0
    3.8894   -6.7597    0.0000 O   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4824   -9.7648    0.0000 C   0  0
    7.7799  -10.5175    0.0000 C   0  0
    9.0805   -9.7701    0.0000 C   0  0
    9.0835   -8.2701    0.0000 C   0  0
    7.7860   -7.5175    0.0000 C   0  0
    7.7891   -6.0175    0.0000 F   0  0
   10.3841   -7.5228    0.0000 F   0  0
   10.3780  -10.5228    0.0000 F   0  0
    7.7768  -12.0175    0.0000 F   0  0
    5.1818  -10.5121    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 38 39  1  0
 37 40  1  0
 36 41  1  0
 35 42  1  0
 34 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19243

> <plate>
PLATE 009

> <well>
H7

> <supplier_cmpd_name>
BP-1-102

> <ctcr_id>
11539

> <supplier_cmpd_id>
T3708

> <smiles>
CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1cc(c(cc1)C(=O)O)O)S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{P110,BP-1-102,BP1102,1334493-07-0,1334493070,CHEMBL1829876,SCHEMBL10243263,BCP24676,EX-A1295,EXA1295,BDBM50353432,NSC764037,s7769,ZINC72116229,AKOS027423125,CCG-270277,CCG270277,CS-6205,CS6205,NSC-76
4037,"STAT3 Inhibitor XVIII, BP-1-102","STAT3 Inhibitor XVIII, BP1102",NCGC00345808-01,NCGC0034580801,AK474605,BS-15204,BS15204,HY-100493,HY100493,T3708}

> <pdid>
PD063511

> <targets>
{STAT3}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{53388144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19244

> <plate>
PLATE 009

> <well>
H8

> <supplier_cmpd_name>
Adrenosterone

> <ctcr_id>
3727

> <supplier_cmpd_id>
T2207

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <pd_targets>
{POLB,AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{HSD11B1,HSD11B2}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{ADRENOSTERONE,382-45-6,382456,"Androst-4-ene-3,11,17-trione","Androst4ene3,11,17trione","Reichstein's substance G",11-Oxoandrostenedione,11Oxoandrostenedione,11-Ketoandrostenedione,11Ketoandrostenedi
one,Andrenosterone,11-Oxy-4-androstenedione,11Oxy4androstenedione,"4-Androstene-3,11,17-trione","4Androstene3,11,17trione",11-Keto-androstenedione,UNII-AE4E9102GY,UNIIAE4E9102GY,11-OX,11OX,T2207,Prest
w-899,Adrenosterone}

> <pdid>
PD000112

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{223997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 Cl  0  0
   -1.3102   -9.7511    0.0000 N   0  3
   -2.6103  -10.4993    0.0000 O   0  0
   -0.0124  -10.5034    0.0000 O   0  5
   -2.5981    1.5000    0.0000 Cl  0  0
    8.9990   -4.5017    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19245

> <plate>
PLATE 009

> <well>
H9

> <supplier_cmpd_name>
HJC0152 hydrochloride

> <ctcr_id>
11559

> <supplier_cmpd_id>
T4234

> <smiles>
NCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HJC0152 hydrochloride",HJC0152,1420290-99-8,1420290998,"2-(2-Aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide HCl","2(2Aminoethoxy)5chloroN(2chloro4nitrophenyl)benzamide HCl",C15H14Cl3N3O4,
CHEMBL2326734,AOB4098,SYN5141,EX-A2899,EXA2899,s8561,CCG-268727,CCG268727,CS-8171,CS8171,AS-16505,AS16505,HY-100602,HY100602,A16806,T4234}

> <pdid>
PD057857

> <targets>
{STAT3,Apoptosis,STAT}

> <classes>
{JAK/STAT signaling,Stem Cells,Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71719978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3851   -3.0190    0.0000 C   0  0
  -11.6810   -3.7743    0.0000 F   0  0
   -9.0832   -3.7641    0.0000 F   0  0
  -10.3792   -4.5190    0.0000 F   0  0
  -12.9906   -1.5249    0.0000 N   0  3
  -12.9880   -3.0249    0.0000 O   0  5
  -14.2912   -0.7776    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19246

> <plate>
PLATE 009

> <well>
H10

> <supplier_cmpd_name>
Andarine

> <ctcr_id>
4597

> <supplier_cmpd_id>
T2108

> <smiles>
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{GTx-007;S-4,GTx007;S4,SCHEMBL2450766,CHEMBL2136499,EBD25520,AKOS026750357,SB19039,DB-014985,DB014985,FT-0653423,FT0653423,FT-0689971,FT0689971,A824970,T2108,S1140,Andarine,"Andarine (GTX-007)"}

> <pdid>
PD005198

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{10343227}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 C   0  0
   -3.9079   -5.2319    0.0000 O   0  0
   -2.6196   -7.4877    0.0000 O   0  0
    5.1873   -7.5117    0.0000 S   0  0
    3.8894   -6.7597    0.0000 O   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4824   -9.7648    0.0000 C   0  0
    7.7799  -10.5175    0.0000 C   0  0
    9.0805   -9.7701    0.0000 C   0  0
    9.0835   -8.2701    0.0000 C   0  0
    7.7860   -7.5175    0.0000 C   0  0
    7.7891   -6.0175    0.0000 F   0  0
   10.3841   -7.5228    0.0000 F   0  0
   10.3780  -10.5228    0.0000 F   0  0
    7.7768  -12.0175    0.0000 F   0  0
    5.1818  -10.5121    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 36 39  1  0
 35 40  1  0
 34 41  1  0
 33 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19247

> <plate>
PLATE 009

> <well>
H11

> <supplier_cmpd_name>
SH-4-54

> <ctcr_id>
12613

> <supplier_cmpd_id>
T6669

> <smiles>
CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1ccc(cc1)C(=O)O)S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F

> <pd_targets>
{STAT5A,STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H45,SH-4-54,SH454,1456632-40-8,1456632408,CHEMBL3108909,C29H27F5N2O5S,SCHEMBL16767526,HMS3653M14,HMS3747I13,BCP28211,EX-A1107,EXA1107,2716AH,BDBM50446146,MFCD28143917,NSC781129,s7337,AKOS030526555,ZI
NC103251492,CCG-270227,CCG270227,CS-4597,CS4597,NSC-781129,SB19415,NCGC00386350-01,NCGC0038635001,AC-32983,AC32983,AK,T6669}

> <pdid>
PD010344

> <targets>
{STAT3,STAT5}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{72188643}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 Cl  0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5927    4.5000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 19 18  1  1
 19 17  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  5  1  0
 25  8  1  0
 25 26  1  6
  5 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19248

> <plate>
PLATE 009

> <well>
H12

> <supplier_cmpd_name>
Cyproterone acetate

> <ctcr_id>
7159

> <supplier_cmpd_id>
T1167

> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <pd_targets>
{AR,LMNA,TSHR,PGR,ADORA1,ADORA2A,ADORA2B,RORC,CYP3A4,OPRM1,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Membrane receptor",Enzyme,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Protease,"Nuclear hormone receptor subfamily 3","P
eptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Nuclear hormone receptor subfamily 3 g
roup C","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CA clan","Short peptide recepto
r (family A GPCR)","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Adenosine receptor","Nuclear hormone receptor subfamily 1 group F me
mber 3","Cytochrome P450 3A4","Cysteine protease C1A family","Opioid receptor","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Steroid hormone receptors","Glycoprotein hormone receptors","Adenosine receptors","1F. Retinoic acid-rel
ated orphans","CYP3 family","Opioid receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Signaling by GPCR","Me
tabolism of lipids","Post-translational protein modification","Generic Transcription Pathway","M Phase","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","GPCR downstream signalling",SUMOylation,"Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)
","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bo
ne development","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","RUNX3 Regulates Immune Response and Cell Migration","B
iosynthesis of maresins","Opioid Signalling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast diffe
rentiation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","G-protein activation","Initiation
 of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"CYPROTERONE ACETATE",427-51-0,427510,Androcur,"Cyproterone 17-O-acetate","Cyproterone 17Oacetate",Cyproteroneacetate,"Cyproteron acetate","Cyproteron-R acetate","CyproteronR acetate","SH 714","Cypro
sterone acetate",NSC-81430,NSC81430,UNII-4KM2BN5JHF,UNII4KM2BN5JHF,"SH 80714",SH-714,SH714,4KM2BN5JHF,"Cyproterone 17.alpha.-acetate","Cyproterone 17.alpha.acetate",S2042,"Cyproterone Acetate"}

> <pdid>
PD002398

> <targets>
{"Androgen Receptor/P450"}

> <classes>
{}

> <pubchem_cids>
{9880}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    7.5987    3.0007    0.0000 Na  0  3
    5.0987    3.0007    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
  -10.3971    2.9985    0.0000 O   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6890    8.2540    0.0000 C   0  0
  -11.6869    9.7540    0.0000 O   0  0
  -12.9893    7.5062    0.0000 O   0  5
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  4   1   1   2   1  12  -1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19249

> <plate>
PLATE 009

> <well>
H13

> <supplier_cmpd_name>
Balsalazide disodium salt dihydrate

> <ctcr_id>
1921

> <supplier_cmpd_id>
T4615

> <smiles>
[Na+].[Na+].Oc1ccc(cc1C(=O)[O-])\N=N\c2ccc(cc2)C(=O)NCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"Balsalazide Disodium",Colazal,213594-60-6,213594606,"Balsalazide sodium",82101-18-6,82101186,Colazide,BX-661A,BX661A,Balsalazidedisodium,UNII-15ASW03C9S,UNII15ASW03C9S,15ASW03C9S,"Balsalazid
e disodium salt hydrate","Balsalazide Disodium Salt",balsalazine,"BX 661A",Balzide,Giaz,T4615,Prestw-730,"Balsalazide disodium salt dihydrate","Balsalazide Sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135413496}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19250

> <plate>
PLATE 009

> <well>
H14

> <supplier_cmpd_name>
Dehydroepiandrosterone

> <ctcr_id>
5622

> <supplier_cmpd_id>
T0856L

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <pd_targets>
{G6PD,SHBG,KMT2A,MEN1,PMP22,SERPINA6,LMNA,CYP3A4,GPBAR1,ESR2,ESR1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIN1,GRIN2A,GRIN2B,GRIN2C
,GRIN2D,GRIN3A,GRIN3B,AR,PPARA,SIGMAR1,NR1I2,NR1I3}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reader,"Cytochrome P450","Famil
y A G protein-coupled receptor","Nuclear receptor","Ligand-gated ion channel",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","G
ABA-A receptor","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 gr
oup A","NMDA receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 3A4","Steroid-like 
ligand receptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group I member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Sigma receptors","CYP3 family","Bile acid receptor","Steroid hormone receptors",
"1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Nervous system development"
,"Metabolism of lipids",Mitotic,"Infectious disease","Intracellular signaling by second messengers","Post-translational protein modification","Generic Transcription Pathway","EGR2 and SOX10-mediated i
nitiation of Schwann cell myelination","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","SARS-CoV In
fections",SUMOylation,"Transcriptional Regulation by TP53","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival
","Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Potential therape
utics for SARS","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","TP53 Regulates Metabolic Genes","Glucocorticoid biosynthesis","Mitotic Anaphase","Biosynthesis of 
maresins","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regula
tes bone development","Activation of gene expression by SREBF (SREBP)","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated
 anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2,G6PD,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B1,NR1I2,NR1I3,PPARA,SI
GMAR1,SULT2A1,SULT2B1}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{Dehydroepiandrosterone,DHEA,PRASTERONE,53-43-0,53430,Dehydroisoandrosterone,Androstenolone,trans-Dehydroandrosterone,transDehydroandrosterone,Psicosterone,Diandron,Diandrone,3beta-hydroxyandrost-5-en
-17-one,3betahydroxyandrost5en17one,17-Hormoforin,17Hormoforin,Prestara,17-Chetovis,17Chetovis,Andrestenol,5-Dehydro,5Dehydro,T0856L,SAM001246922,CPD000059075}

> <pdid>
PD000630

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.7044   -2.3130    0.0000 O   0  0
   -4.1964   -1.5037    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13  7  1  0
 13 14  2  0
 14  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19251

> <plate>
PLATE 009

> <well>
H15

> <supplier_cmpd_name>
Stattic

> <ctcr_id>
4939

> <supplier_cmpd_id>
T6308

> <smiles>
[O-][N+](=O)c1ccc2C=C[S](=O)(=O)c2c1

> <pd_targets>
{STAT3,RORC,HIF1A,FFP,KMT2A,MEN1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Transferase,Reader,Kinase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Nuclear hormone receptor subfami
ly 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Transcription factors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","STAT transcription factors","1F. Retinoic acid-related orphans",Atypical,"Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription"
,"Cellular responses to stress","Signaling by FGFR in disease","Generic Transcription Pathway","Cellular response to hypoxia","Signaling by FGFR1 in disease","Transcriptional regulation by RUNX3","Oxy
gen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","FGFR1 mutant receptor activation","RUNX3 Regulates Immune Response and Cell Migration","Reg
ulation of TP53 Activity","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Stattic,19983-44-9,19983449,"6-Nitrobenzo(b)thiophene 1,1-dioxide","6Nitrobenzo(b)thiophene 1,1dioxide","6-nitro-1-benzothiophene 1,1-dioxide","6nitro1benzothiophene 1,1dioxide","Benzo(b)thiophene, 6
-nitro-, 1,1-dioxide","Benzo(b)thiophene, 6nitro, 1,1dioxide","6-Nitrobenzo(b)thiophene-1,1-dioxide","6Nitrobenzo(b)thiophene1,1dioxide","STAT3 Inhibitor V, Stattic","1,1-DIOXIDE-6-NITRO-BENZO(B)THIOP
HENE","1,1DIOXIDE6NITROBENZO(B)THIOPHENE",T6308,S7024}

> <pdid>
PD010649

> <targets>
{STAT}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{2779853}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.2993   -4.4944    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    5.6947   -3.4326    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21  2  1  0
 21 22  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19252

> <plate>
PLATE 009

> <well>
H16

> <supplier_cmpd_name>
Nilutamide

> <ctcr_id>
5028

> <supplier_cmpd_id>
T0272

> <smiles>
CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O

> <pd_targets>
{CYP2D6,TSHR,AR,LMNA,NFKB1,CYP2C19,RORC,CYP3A4,CYP2C9,ALOX12,CHRM1,KMT2A,MEN1,CYP1A2,TP53,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",R
eader,"Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (f
amily A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 2D","Glycohormone receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Nuclear hormone receptor subfam
ily 3 group C member 4","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 1A1","Neuro
peptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Steroid h
ormone receptors","1F. Retinoic acid-related orphans","CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Neuropeptide S receptor","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Cytokin
e Signaling in Immune system","Metabolism of lipids","Signaling by GPCR","Cell Cycle Checkpoints","Phase I - Functionalization of compounds","Leishmania infection","Generic Transcription Pathway","M P
hase","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","G1/S DNA Damage Checkpoints","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-de
rived SPMs","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite i
nfection","RUNX2 regulates bone development","Mitotic Anaphase","Interleukin-1 signaling","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs",
"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","Nucle
ar Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{63612-50-0,63612500,Anandron,Nilandron,"5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione","5,5dimethyl3(4nitro3(trifluoromethyl)phenyl)imidazolidine2,4dione",Nilutamida,Nilut
amidum,RU-23908,RU23908,"RU 23908","5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin","5,5Dimethyl3(alpha,alpha,alphatrifluoro4nitromtolyl)hydantoin",Nilandrone,U,T0272,1504152,Pr
estw-928,Nilutamide,NILUTAMIDE}

> <pdid>
PD001255

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{4493}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19253

> <plate>
PLATE 009

> <well>
H17

> <supplier_cmpd_name>
Fludarabine

> <ctcr_id>
4220

> <supplier_cmpd_id>
T1038

> <smiles>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{RRM2,HIF1A,ADORA2A,ADORA1,RRM1,LMNA,ADORA3,POLA1,DCK,ADORA2B,MAPK1,TP53,RXFP1,ADA,AMPC,HSF1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Adenosine receptor",Kinase,Hydrolase,"Protein Kinase","Peptide receptor (family A GPCR)","CMGC protein kinase group","Relaxin-like peptide receptor (family A GPCR)","CMGC pro
tein kinase MAPK family","Relaxin receptor","CMGC protein kinase ERK1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"1.17.4.1 Ribonucleoside-diphosphate reductases","G protein-coupled receptors","Adenosine receptors","Kinases (EC 2.7.x.x)","Adenosine turnover","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Relaxin family peptide receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Disease,"Signal Transduction",Metabolism,Mitotic,"Cellular responses to stress","Infectious disease","Signaling by GPCR","Metabolism of nucleotid
es","Mitotic G1 phase and G1/S transition","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Interconversion of nucleotide di- and triphosphates","M Phase","Nucleotide salva
ge","G1/S Transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and
 Anaphase","Purine salvage","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase","E2F mediated
 regulation of DNA replication","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged D
NA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Cell Cycle Checkpoints","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Toll Like
 Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","MAP kinase activation","Stabilization of p53
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Cellular response to heat stress","HSF1-dependent 
transactivation","Attenuation phase"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW148,Fludarabine,21679-14-1,21679141,F-Ara-A,FAraA,"2-Fluoro Ara-A","2Fluoro AraA",9-beta-D-Arabinofuranosyl-2-fluoroadenine,9betaDArabinofuranosyl2fluoroadenine,"Fludarabine (INN)",2-F-ara-A,2Fa
raA,"NSC 118218","CCRIS 3382","Fludarabine (Fludara)",2-Fluoro-9-beta-D-arabinofuranosyladenine,2Fluoro9betaDarabinofuranosyladenine,MFCD00132942,MLS000028687,UNII-,UNII,T1038,SAM002548956,Prestw-1483
,CPD000058874}

> <pdid>
PD002993

> <targets>
{Apoptosis,DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog,STAT}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{657237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   12.9240  -15.0430    0.0000 C   0  0
   11.6313  -14.2821    0.0000 C   0  0
   10.3263  -15.0216    0.0000 O   0  0
   11.6443  -12.7813    0.0000 N   0  0
   12.9483  -12.0399    0.0000 C   0  0
   12.9583  -10.5400    0.0000 C   0  0
   11.6643   -9.7813    0.0000 N   0  0
   11.6712   -8.2805    0.0000 C   0  0
   10.3753   -7.5233    0.0000 C   0  0
   10.3822   -6.0225    0.0000 O   0  0
    9.0864   -5.2653    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6913    4.0797    0.0000 C   0  0
    0.2289    5.5067    0.0000 F   0  0
    2.1583    3.7671    0.0000 F   0  0
    1.6957    5.1938    0.0000 F   0  0
   10.3603  -10.5228    0.0000 C   0  0
   10.3503  -12.0227    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  7 36  1  0
 36 37  1  0
 37  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19254

> <plate>
PLATE 009

> <well>
H18

> <supplier_cmpd_name>
AZD3514

> <ctcr_id>
6365

> <supplier_cmpd_id>
T6400

> <smiles>
CC(=O)N1CCN(CCOc2ccc(cc2)C3CCN(CC3)C4=Nn5c(CC4)nnc5C(F)(F)F)CC1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{AZD3514,1240299-33-5,1240299335,AZD-3514,CS-1443,CS1443,UNII-127DSS8X7J,UNII127DSS8X7J,127DSS8X7J,CHEMBL2346976,SCHEMBL3056463,DTXSID80677133,"AZD 3514 (WHO-DD)","AZD 3514 (WHODD)",C25H32F3N7O2,HMS36
52H18,AOB87377,BCP07896,EX-A1806,EXA1806,2239AH,BDBM50432188,NSC765776,s7040,AKOS027422738,ZINC101673084,CCG-2,CCG2,T6400,S7040}

> <pdid>
PD010643

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{46893585}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    9.2971    4.6579    0.0000 C   0  0
    8.0391    3.8409    0.0000 O   0  0
    8.1168    2.3421    0.0000 C   0  0
    9.4532    1.6608    0.0000 O   0  0
    6.8582    1.5246    0.0000 C   0  0
    6.9359    0.0258    0.0000 C   0  0  2  0  0  0
    5.5999    0.7078    0.0000 O   0  0
    8.2730   -0.6559    0.0000 C   0  0
    9.5324    0.1605    0.0000 C   0  0
   10.8695   -0.5212    0.0000 C   0  0
   12.1289    0.2951    0.0000 C   0  0
   13.3872    1.1116    0.0000 C   0  0
   12.0512    1.7931    0.0000 C   0  0
   13.4653   -0.3862    0.0000 O   0  0
    5.6765   -0.7905    0.0000 C   0  0
    5.7542   -2.2885    0.0000 O   0  0
    4.3394   -0.1088    0.0000 O   0  0
    3.0821   -0.9238    0.0000 C   0  0  1  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.5155    4.5031    0.0000 O   0  0
    2.8046    5.8240    0.0000 C   0  0
    1.3287    5.5562    0.0000 O   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2172   -2.9891    0.0000 C   0  0
   -0.0039   -3.8711    0.0000 C   0  0
    1.2099   -2.9897    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.5613   -2.8152    0.0000 C   0  0
    3.0088   -2.4220    0.0000 C   0  0
    4.1745   -3.3632    0.0000 O   0  0
    3.9429   -4.8452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 19  1  0
 35 31  1  0
 35 36  1  0
 36 37  2  3
 37 18  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19255

> <plate>
PLATE 009

> <well>
H19

> <supplier_cmpd_name>
Homoharringtonine

> <ctcr_id>
4036

> <supplier_cmpd_id>
T3380

> <smiles>
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <pd_targets>
{RPL3,HTT,RORC,LEF,CYP3A4}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Cytochrome P450","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Nuclear hormon
e receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Signaling by ROBO receptors","Regulation of expression of SLITs and ROBOs","Gene expression (Transcription)",Disease,Metabolism,"
RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediator
s (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Regulation of MECP2 expression and act
ivity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{homoharringtonine,"Omacetaxine mepesuccinate",Synribo,26833-87-4,26833874,Ceflatonin,Myelostat,CGX-635,CGX635,(-)-homoharringtonine,()homoharringtonine,Omapro,NSC-141633,NSC141633,UNII-6FG8041S5B,UNI
I6FG8041S5B,CHEBI:71019,C29H39NO9,"(2'R,3S,4S,5R)-(-)-homoharringtonine","(2'R,3S,4S,5R)()homoharringtonine",6FG8041S5B,NSC,T3380,758253,1416,SAM001246822,Homoharringtonine,CPD000469230}

> <pdid>
PD003333

> <targets>
{STAT3,STAT}

> <classes>
{Protein synthesis inhibitor,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{285033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -6.6219    3.4635    0.0000 C   0  0
   -7.0853    4.8901    0.0000 O   0  0
   -7.5036    2.2500    0.0000 O   0  0
   -6.6219    1.0365    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 11  1  0
 16 17  1  1
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
  8 22  2  0
 22  4  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19256

> <plate>
PLATE 009

> <well>
H20

> <supplier_cmpd_name>
Triptophenolide

> <ctcr_id>
223

> <supplier_cmpd_id>
T3393

> <smiles>
CC(C)c1ccc2c(CC[C@H]3C4=C(CC[C@]23C)C(=O)OC4)c1O

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74285-86-2,74285862,Tryptophenolide,Hypolide,Triptohenolide,(-)-triptophenolide,()triptophenolide,Spectrum_001722,Spectrum001722,Spectrum-001722,"Spectrum 001722",SpecPlus_000566,SpecPlus000566,SpecP
lus-000566,"SpecPlus 000566",Spectrum2_001618,Spectrum2001618,Spectrum2-001618,"Spectrum2 001618",Spectrum3_001928,Spectrum3001928,Spectrum3-001928,"Spectrum3 001928",Spectrum4_001660,Spectrum4001660,
Spectrum4-001660,"Spectrum4 001660",Spectrum5_000539,Spectrum5000539,Spectrum5-000539,"Spectrum5 000539","Hypolide (Triptophenolide)",BSPBio_003528,BSPBio003528,BSPBio-003528,"BSPBio 003528",KBioGR_00
,KBioGR00,KBioGR-00,"KBioGR 00",T3393,1504005,TRIPTOPHENOLIDE,Triptophenolide}

> <pdid>
PD000772

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{173273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 N   0  0
    7.8004   -2.9887    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19257

> <plate>
PLATE 009

> <well>
H21

> <supplier_cmpd_name>
STAT5 Inhibitor

> <ctcr_id>
7604

> <supplier_cmpd_id>
T4216

> <smiles>
O=C(N/N=C/C1=COc2ccccc2C1=O)c3cccnc3

> <pd_targets>
{STAT5A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"STAT5 Inhibitor",STAT5-IN-1,STAT5IN1,STAT5,285986-31-4,285986314,N'-((4-Oxo-4H-chromen-3-yl)methylene)nicotinohydrazide,N'((4Oxo4Hchromen3yl)methylene)nicotinohydrazide,N'-((4-oxo-4H-chromen-3-yl)me
thylene)nicotinohydrazide,N'((4oxo4Hchromen3yl)methylene)nicotinohydrazide,N-((E)-(4-oxochromen-3-yl)methylideneamino)pyridine-3-carboxamide,N((E)(4oxochromen3yl)methylideneamino)pyridine3carboxamide,
SCHEMBL2563928,T4216,nan}

> <pdid>
PD018627

> <targets>
{""}

> <classes>
{}

> <pubchem_cids>
{9566174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5930   -4.5047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1717  -12.0126    0.0000 C   0  0
    5.1665  -13.5126    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5781  -10.5032    0.0000 C   0  0
    2.5720  -12.0032    0.0000 F   0  0
    1.2819   -9.7483    0.0000 F   0  0
    1.2761  -11.2481    0.0000 F   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19258

> <plate>
PLATE 009

> <well>
H22

> <supplier_cmpd_name>
Ostarine

> <ctcr_id>
7568

> <supplier_cmpd_id>
T2408

> <smiles>
C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{Ostarine,ENOBOSARM,841205-47-8,GTx-024,MK-2866,UNII-O3571H3R8N,"MK-2866 (GTx-024)","Ostarine (MK2866)","MK 2866",1202044-20-9,O3571H3R8N,MK2866,Ostarine(MK-2866),"Enobosarm (USAN:INN)","GTx 024",Osta
rine-d4,(S)-Ostarine,"Enobosarm (USAN)",Ostarine(MK-2286),MLS006010739,"SARM S-22",SCHEMBL109069,"NOT FOR SALE-PATENTED",CHEMBL1738889,DTXSID30233006,EX-A638,HMS3654E16,AMY38131,BCP02391,BCP28483,"ENO
BOSAM(MK2866) (Ostarine)",BDBM50529668,s1174,ZINC35793636,AKOS005266718,CCG-268514,CS-0562,DB12078,EX-8408,SB16683,NCGC00346499-01,AC-30221,HY-13273,SMR004701698,SW219159-1,"Ostarine(MK2286); 1202044-
20-9",A25242,D10221,W-5664,Q5379258,1235370-13-4,RLJ,S1174}

> <pdid>
PD011104

> <targets>
{"Androgen Receptor"}

> <classes>
{}

> <pubchem_cids>
{11326715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19259

> <plate>
PLATE 009

> <well>
I3

> <supplier_cmpd_name>
Folic acid

> <ctcr_id>
1200

> <supplier_cmpd_id>
T0062

> <smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1

> <pd_targets>
{GAA,TSHR,DFRA17,KDM4E,ALDH1A1,ALD,POLB,KMT2A,MEN1,HSD17B10,HPGD,TDP1,SLCO1A3,TYMS,FOLR3,FOLR2,GLA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,Eraser,Reader,"Electrochemical transporter",Transferase,"Peptide receptor 
(family A GPCR)","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","SLC21/SLCO family of organic anion transporting polypeptides
"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","2.1.1.- Methyltransferases","Glycoprotein hormone receptors","1.14.11.- His
tone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Immune System","Diseases of metabolism","Infectious disease","Biological oxidations","Base Excision Repair","Metabolism of amino acids and derivatives","
Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Metabolism of vitamins and cofactors","Diseases of carbohydrate metabolism","Leishmania infection","Phase I - Fun
ctionalization of compounds","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ
)","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Metabolism of water-soluble vitamins and cofactors","Sphingolipid metabolism","Glycogen storage diseases","Leishmania parasite gro
wth and survival","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","G1/S Transition","Metabolism of folate and pter
ines","Glycosphingolipid metabolism","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Bio
synthesis of D-series resolvins","G1/S-Specific Transcription","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{FOLR2,FOLR3,SLC19A1,SLC46A1}

> <broad_moa>
{"folate receptor ligand"}

> <synonyms>
{Prestw-627,Prestw627,"Folic acid","FOLIC ACID",SAM002264616,T0062,1502020,CPD000471860}

> <pdid>
PD001427

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{hematopoietic vitamin,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6037}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    5.5909    0.3358    0.0000 C   0  0
    4.1081    0.5621    0.0000 O   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2011   -2.2320    0.0000 N   0  0
    5.7474   -3.6299    0.0000 C   0  0
    7.2299   -3.8587    0.0000 N   0  0
    7.7731   -5.2569    0.0000 C   0  0
    6.8338   -6.4264    0.0000 C   0  0
    5.3513   -6.1977    0.0000 C   0  0
    4.4091   -7.3659    0.0000 N   0  0
    2.9261   -7.1350    0.0000 C   0  0
    1.6674   -7.4625    0.0000 C   0  0
    0.6771   -8.4271    0.0000 C   0  0
   -0.4928   -7.6984    0.0000 C   0  0
    0.4122   -6.8053    0.0000 C   0  0
    0.5466   -5.4130    0.0000 C   0  0
    1.8248   -6.4309    0.0000 C   0  0
    2.1172   -4.9550    0.0000 C   0  0
    3.5372   -4.4717    0.0000 O   0  0
    0.9889   -3.9665    0.0000 N   0  0
    4.8081   -4.7995    0.0000 N   0  0
    7.3770   -7.8246    0.0000 Cl  0  0
   -2.5248    2.0134    0.0000 N   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 O   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 22  1  0
 25 27  1  0
 27 21  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 19 31  2  0
 31 15  1  0
 18 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19260

> <plate>
PLATE 009

> <well>
I4

> <supplier_cmpd_name>
CEP-28122

> <ctcr_id>
12614

> <supplier_cmpd_id>
T2612

> <smiles>
COc1c2CCC(CCc2ccc1Nc1ncc(c(NC2C3C=CC(C3)C2C(=O)N)n1)Cl)N1CCOCC1

> <pd_targets>
{CHEK2,FER,RPS6KA3,MAP4K2,PTK2,TNK2,RPS6KA2,FLT3,MAPK8,ALK,RPS6KA1,RPS6KA6,PTK6,NUAK1,FLT4,FES,INSR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","TK protein kinase group","AGC protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","CAMK
 protein kinase RAD53 family","Tyrosine protein kinase Fer family","AGC protein kinase RSK family","STE protein kinase STE20 family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Ack f
amily","Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Tyrosine prote
in kinase VEGFR family","Tyrosine protein kinase InsR family","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 
subfamily","CAMK protein kinase NuaK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK-like (CAMKL) family","TK: Tyrosine kinase","RSK family","STE20 family","Mitogen-activated protein ki
nases (MAP kinases)","CHK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","RSK subfamily","KHS subfamily","Receptor tyrosine kinases (RTKs)","JNK subfamily","NuaK subfamily","Fer family","Fak fami
ly","Ack family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type IV RTKs: VEGF (vascular endothelial growth f
actor) receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Neuronal System","Cell Cycle","Developmental Biology","RNA Polymerase II Transcription","Signaling by Receptor Tyrosin
e Kinases","Innate Immune System","Infectious disease","Transmission across Chemical Synapses",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Generic Transcriptio
n Pathway","Signaling by SCF-KIT","Toll-like Receptor Cascades","Leishmania infection","Signaling by Insulin receptor","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 pha
se and G1/S transition","Signaling by VEGF","Axon guidance","PIP3 activates AKT signaling","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Insulin rece
ptor signalling cascade","Activation of NMDA receptors and postsynaptic events","G1 Phase","VEGF ligand-receptor interactions","Semaphorin interactions","Negative regulation of the PI3K/AKT network","
Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","IRS-mediated signalling","Post NMDA receptor activation events","Cyclin D associated events in G1",
"VEGF binds to VEGFR leading to receptor dimerization","CRMPs in Sema3A signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of TP53 Expression and Degradation","MAP kinase activati
on","FCGR3A-mediated phagocytosis","PI3K Cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","Regulation o
f TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","RSK activation","CREB phosphorylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EP2812,CEP-28122,CEP28122,1022958-60-6,1022958606,AKOS026750564,T2612}

> <pdid>
PD017096

> <targets>
{ALK}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{76446999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19261

> <plate>
PLATE 009

> <well>
I5

> <supplier_cmpd_name>
Nicotinic acid

> <ctcr_id>
3573

> <supplier_cmpd_id>
T0879

> <smiles>
OC(=O)c1cccnc1

> <pd_targets>
{HCAR2,ALDH1A1,GAA,APP,HCAR3,HCAR1,QPRT,NNMT}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,Hydrolase,Transferase,"Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid rece
ptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Immune System","Signaling by GPCR","Biological oxidations","Diseases of metabolism","Innate Immune System","Metabolism of vitamins and cofactors","GPCR ligan
d binding","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Metabolism of water-soluble vitamins and cofactors","Class A/1 (Rhodopsin-lik
e receptors)","Ethanol oxidation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Nicotinate metabolism","Hydroxycarboxylic acid-binding receptors","Glycogen storage disease type II
 (GAA)","MyD88 cascade initiated on plasma membrane","Nicotinamide salvaging","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{DGAT2,HCAR1,HCAR2,HCAR3,NNMT,QPRT}

> <broad_moa>
{"NAD precursor","vitamin B"}

> <synonyms>
{"nicotinic acid",niacin,59-67-6,59676,"Pyridine-3-carboxylic acid","Pyridine3carboxylic acid","3-pyridinecarboxylic acid","3pyridinecarboxylic acid",3-Carboxypyridine,3Carboxypyridine,wampocap,Niaspa
n,Apelagrin,Pellagrin,Akotin,Daskil,Efacin,Pelonin,"Acidum nicotinicum",Linic,nicamin,nicobid,nicoca,T0879,SAM002554917,1500430,Prestw-881,"Nicotinic acid",CPD000059024,NIACIN,Niacin}

> <pdid>
PD001840

> <targets>
{}

> <classes>
{"vitamin (enzyme cofactor)",antihyperlipidemic}

> <pubchem_cids>
{117629482,938}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
   14.6983    2.6997    0.0000 C   0  0
   13.2297    2.3946    0.0000 C   0  0
   12.7595    0.9701    0.0000 N   0  0
   13.7582   -0.1492    0.0000 C   0  0
   15.2268    0.1560    0.0000 C   0  0
   15.6969    1.5804    0.0000 N   0  0
   11.2906    0.6626    0.0000 C   0  0
   10.2903    1.7803    0.0000 C   0  0
    8.8221    1.4729    0.0000 C   0  0
    8.3542    0.0477    0.0000 C   0  0
    9.3546   -1.0701    0.0000 C   0  0
   10.8228   -0.7626    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 N   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.9525   -1.9980    0.0000 N   0  0
    6.4202   -1.6882    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 22  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19262

> <plate>
PLATE 009

> <well>
I6

> <supplier_cmpd_name>
LDN-193189

> <ctcr_id>
69

> <supplier_cmpd_id>
T1935

> <smiles>
C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56

> <pd_targets>
{KDR,ACVRL1,PRKAB1,TGFBR2,BMPR1A,BMPR2,TGFBR1,ACVR1B,ACVR1,BMPR1B,BMP4}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Protein kinase regulatory subunit","Metallo protease","TK protein kinase group","TKL protein kinase group","Metallo protease MAM clan","Tyrosine protein kinas
e VEGFR family","TKL protein kinase STKR family","Metallo protease M12A subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","CAMK-like (CA
MKL) family","Receptor tyrosine kinases (RTKs)","Receptor serine/threonine kinase (RSTK) family","AMPK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I rece
ptor serine/threonine kinases","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Developmental Biology","Extracellular matrix organization","Signaling by Receptor Tyrosine Kinases","Signaling by TGFB family members"
,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NODAL","Elastic fibre formation","Signaling by VEGF","Signaling by B
MP","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","Molecules associated with elastic fibres","VEGFA-VEGFR2 Pathway","Transcripti
onal Regulation by TP53","Loss of Function of SMAD2/3 in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Regulation of TP5
3 Activity through Phosphorylation"}

> <broad_targets>
{ACVR1,BMPR1A}

> <broad_moa>
{"bone morphogenic protein inhibitor"}

> <synonyms>
{1062368-24-4,1062368244,LDN193189,LDN-193189,"4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline","4(6(4(piperazin1yl)phenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline",UNII-W69H5YQU9O,
UNIIW69H5YQU9O,"LDN 193189","1062368-24-4 (free base)","1062368244 (free base)",W69H5YQU9O,CHEMBL513147,4-(6-(4-Piperazin-1-Ylphenyl)pyrazolo(1,4(6(4Piperazin1Ylphenyl)pyrazolo(1,5-A)pyrimidin-3-Y,5A)
pyrimidin3Y,T1935,S2618}

> <pdid>
PD013013

> <targets>
{TGF-beta/Smad}

> <classes>
{}

> <pubchem_cids>
{25195294}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 16  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  5
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 O   0  0
    2.9474    2.3287    0.0000 P   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  5
    3.2564    3.7966    0.0000 O   0  5
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6290   -2.2456    0.0000 C   0  0  1  0  0  0
   -1.0166   -3.6149    0.0000 O   0  0
   -3.1219   -2.0917    0.0000 C   0  0
   -4.0020   -3.3064    0.0000 O   0  0
   11.8738    0.0909    0.0000 Na  0  3
    9.3738    0.0909    0.0000 Na  0  3
    6.8738    0.0909    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12  2  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
M  CHG  6   1  -1   7  -1   8  -1  17   1  18   1  19   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19263

> <plate>
PLATE 009

> <well>
I7

> <supplier_cmpd_name>
Sodium L-ascorbyl-2-phosphate

> <ctcr_id>
11697

> <supplier_cmpd_id>
T2185

> <smiles>
[O-]C1=C(OP(=O)([O-])[O-])C(=O)O[C@@H]1[C@@H](O)CO.[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ODIUM LASCORBYL2PHOSPHAT","sodium ascorbyl phosphate",66170-10-3,66170103,"Sodium L-Ascorbyl-2-Phosphate","Sodium LAscorbyl2Phosphate","2-phospho-l-ascorbic acid trisodium salt","2phospholascorbic a
cid trisodium salt",UNII-836SJG51DR,UNII836SJG51DR,"L-Ascorbic acid 2-phosphate trisodium salt","LAscorbic acid 2phosphate trisodium salt",836SJG51DR,"Sodium ascorbyl monophosphate",Tris,T2185,"Sodium
 L-ascorbyl-2-phosphate"}

> <pdid>

> <targets>
{VC}

> <classes>
{Metabolism}

> <pubchem_cids>
{10990876}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
   13.7589   -0.1520    0.0000 C   0  0
   12.7602    0.9671    0.0000 O   0  0
   11.2906    0.6626    0.0000 C   0  0
   10.2903    1.7803    0.0000 C   0  0
    8.8221    1.4729    0.0000 C   0  0
    8.3542    0.0477    0.0000 C   0  0
    9.3546   -1.0701    0.0000 C   0  0
   10.8228   -0.7626    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 N   0  0
    3.9504   -0.8818    0.0000 C   0  0
    4.9525   -1.9980    0.0000 N   0  0
    6.4202   -1.6882    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19264

> <plate>
PLATE 009

> <well>
I8

> <supplier_cmpd_name>
ML347

> <ctcr_id>
7936

> <supplier_cmpd_id>
T1943

> <smiles>
COc1ccc(cc1)c2cnc3n(c2)ncc3c4cccc5ncccc45

> <pd_targets>
{ACVRL1,KDR,BMPR1B,BMPR1A,ACVR1,BMP4}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Metallo protease","TKL protein kinase group","TK protein kinase group","Metallo protease MAM clan","TKL protein kinase STKR family","Tyrosine protein kinase V
EGFR family","Metallo protease M12A subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Receptor serine/threonine kinase (RSTK) family","Receptor tyrosine kinases (RTKs)","Type I recept
or serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Extracellular matrix organization","Signaling by TGFB family members","Signaling by Receptor Tyrosine Kinases","Elastic fibre formation","Signaling by BMP","Signaling by VEGF",
"Molecules associated with elastic fibres","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
{ACVR1,ACVRL1,BMPR1A}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{ML347,1062368-49-3,1062368493,ML-347,"5-(6-(4-methoxyphenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline","5(6(4methoxyphenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline","LDN 193719","Quinoline, 5-(6-(4-methoxy
phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-","Quinoline, 5(6(4methoxyphenyl)pyrazolo(1,5a)pyrimidin3yl)",CHEMBL502351,1lWY,MLS004797119,GTPL8121,SCHEMBL11953869,AOB4273,HMS3653O11,HMS3,T1943,S7148}

> <pdid>
PD010595

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44577753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 93 99  0  0  0  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0
   -4.4387   -1.7161    0.0000 C   0  0
   -5.1885   -0.4160    0.0000 C   0  0
   -4.4375    0.8824    0.0000 N   0  0
   -6.6885   -0.4143    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0
   -0.6201   -0.9922    0.0000 N   0  0
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    3.8705    2.9748    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -1.9475    3.9370    0.0000 N   0  5
   -1.9313    1.3112    0.0000 C   0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.9731    3.6955    0.0000 C   0  0
   -5.4162    3.2832    0.0000 C   0  0
   -5.7800    1.8280    0.0000 N   0  0
   -6.4949    4.3255    0.0000 O   0  0
   -0.7467    1.8309    0.0000 C   0  0
   -3.4583    4.4239    0.0000 C   0  0
   -2.8588    5.7997    0.0000 C   0  0
   -3.7498    7.0075    0.0000 C   0  0
   -5.2403    6.8393    0.0000 N   0  0
   -3.1506    8.3826    0.0000 O   0  0
    0.6385    5.5929    0.0000 C   0  0
    3.3488    3.8981    0.0000 C   0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    1.9950    1.3160    0.0000 C   0  0
    6.0963    1.4591    0.0000 C   0  0
    6.4628    0.0037    0.0000 C   0  0
    7.9062   -0.4076    0.0000 C   0  0
    8.9831    0.6366    0.0000 N   0  0
    8.2724   -1.8622    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0
    3.6455   -4.5352    0.0000 C   0  0
    2.5703   -5.5823    0.0000 C   0  0
    2.9386   -7.0372    0.0000 C   0  0
    4.3821   -7.4450    0.0000 N   0  0
    1.8640   -8.0837    0.0000 O   0  0
    0.5977   -4.8133    0.0000 C   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0
  -13.7987  -11.1747    0.0000 C   0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -15.1520  -14.9503    0.0000 C   0  0
  -16.5760  -15.4217    0.0000 N   0  0
  -17.4636  -14.2135    0.0000 C   0  0
  -18.9563  -14.0649    0.0000 C   0  0
  -19.5739  -12.6980    0.0000 C   0  0
  -21.0665  -12.5494    0.0000 C   0  0
  -18.6989  -11.4796    0.0000 C   0  0
  -19.3166  -10.1127    0.0000 C   0  0
  -17.2063  -11.6282    0.0000 C   0  0
  -16.5887  -12.9951    0.0000 C   0  0
   11.4820   -0.3866    0.0000 Co  0  2
   12.7813    0.3630    0.0000 C   0  0
   14.0805    1.1125    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  3
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 16  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 28  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 26 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 45 51  1  0
 51 24  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 22 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 60 20  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 19 66  1  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  0
 78 79  1  0
 75 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  29  -1  69  -1  91   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19265

> <plate>
PLATE 009

> <well>
I9

> <supplier_cmpd_name>
Cyanocobalamin

> <ctcr_id>
6430

> <supplier_cmpd_id>
T1040

> <smiles>
CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1\C(=C3/N=C(/C=C4/N=C(/C(=C5/[N-]C2(C)C(C)(CC(N)=O)C5CCC(N)=O)C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(C)C3CCC(N)=O)C)O[P]([O-])(=O)OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cyanocobalamin,68-19-9,68199,"Vitamin B12 (charged)",Cyanocob(III)alamin,"Vitamin B12 complex",Cyanocobalamine,MFCD00151092,DSSTox_CID_24346,DSSToxCID24346,DSSTox-CID-24346,"DSSTox CID 
24346",DSSTox_RID_80159,DSSToxRID80159,DSSTox-RID-80159,"DSSTox RID 80159",DSSTox_GSID_44346,DSSToxGSID44346,DSSTox-GSID-44346,"DSSTox GSID 44346",C63H88CoN14O14P,CAS-68-19-9,CAS68199,NCGC00016302-01,
NCGC0001630201,Prestwick_564,Prestwick564,Prestwick-564,"Prestwick 564",S1902,"Vitamin B12"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5311498}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1819    6.0161    0.0000 N   0  0
    5.1746    7.5169    0.0000 C   0  0
    3.8703    8.2580    0.0000 C   0  0
    3.8600    9.7580    0.0000 C   0  0
    5.1538   10.5169    0.0000 C   0  0
    6.4580    9.7759    0.0000 C   0  0
    6.4684    8.2760    0.0000 C   0  0
    7.7733    7.5346    0.0000 S   0  0
    7.7833    6.0346    0.0000 O   0  0
    9.0772    6.7930    0.0000 O   0  0
    9.0683    8.2932    0.0000 C   0  0
   10.3725    7.5523    0.0000 C   0  0
    9.0583    9.7932    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 N   0  0
   -7.7945   -3.0112    0.0000 C   0  0
   -9.0912   -3.7653    0.0000 C   0  0
   -9.0864   -5.2653    0.0000 N   0  0
  -10.3830   -6.0194    0.0000 C   0  0
   -7.7850   -6.0112    0.0000 C   0  0
   -6.4883   -5.2571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  3  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19266

> <plate>
PLATE 009

> <well>
I10

> <supplier_cmpd_name>
ASP 3026

> <ctcr_id>
11906

> <supplier_cmpd_id>
T1962

> <smiles>
COc1c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)ncn2)ccc(c1)N1CCC(CC1)N1CCN(C)CC1

> <pd_targets>
{ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{ASP3026,1097917-15-1,1097917151,ASP-3026,"ASP 3026",UNII-HP4L6MXF10,UNIIHP4L6MXF10,HP4L6MXF10,F6O,cc-325,cc325,MLS006011176,GTPL7740,SCHEMBL2827739,CHEMBL3545360,C29H40N8O3S,AOB6601,DTXSID90149038,EX
-A140,EXA140,QCR-144,QCR144,CHEBI:167650,HMS3673C17,BCP06436,2229AH,MFCD21609265,NSC765865,T1962}

> <pdid>
PD012874

> <targets>
{ALK}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25134326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   24.7012    3.7073    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19267

> <plate>
PLATE 009

> <well>
I11

> <supplier_cmpd_name>
Beta-Carotene

> <ctcr_id>
3606

> <supplier_cmpd_id>
T1633

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1

> <pd_targets>
{ALDH1A1,LMNA,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","Metabolism of steroids","Ethanol oxidation","Mitotic Metaphase and
 Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile acids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AB00051925_07,AB0005192507,AB00051925-07,"AB00051925 07",beta-carotene,betacarotene,7235-40-7,7235407,"beta Carotene","beta,beta-Carotene","beta,betaCarotene",Betacarotene,"Provitamin A",Solatene,Car
otaben,Provatene,all-trans-beta-Carotene,alltransbetaCarotene,Serlabo,"Natural Yellow 26",Karotin,KPMK,beta-Karotin,betaKarotin,.beta.-Carotene,.beta.Carotene,"C.I. Food Oran",T1633,1500143,Beta-Carot
ene,beta-CAROTENE}

> <pdid>
PD002456

> <targets>
{}

> <classes>
{"provitamin A"}

> <pubchem_cids>
{5280489}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    7.8985   12.9374    0.0000 C   0  0
    7.4375   11.5100    0.0000 N   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    6.5154    8.6551    0.0000 N   0  0
    5.5098    9.7682    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -7.7988    1.4819    0.0000 F   0  0
    7.5992    3.5734    0.0000 N   0  0
    9.0668    3.8879    0.0000 C   0  0
   10.0746    2.7769    0.0000 C   0  0
   11.5407    3.0941    0.0000 C   0  0
   11.9990    4.5223    0.0000 O   0  0
   10.9912    5.6334    0.0000 C   0  0
    9.5252    5.3162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19268

> <plate>
PLATE 009

> <well>
I12

> <supplier_cmpd_name>
Entrectinib

> <ctcr_id>
11490

> <supplier_cmpd_id>
T3678

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(cc(c1)F)F)NC1CCOCC1

> <pd_targets>
{SRC,KDR,AURKA,TNK2,MAP4K2,IGF1R,NTRK2,FGFR3,MST1R,PTK6,RET,ROS1,GRK5,PTK2,SLK,MAP4K5,JAK1,ALK,NTRK3,NTRK1,JAK3,CSF1R,AXL,STK3,FGFR1,PRKCG,HIPK2,BTK,FER,CLK4,FYN,TAOK1,MET,TBK1,LTK,KIT,LYN,BLK,PKN2,CD
K7,FLT1,JAK2,PRKAA1,RPS6KA3,LCK,AURKB,FLT3,DAPK3,CAMK1D,SYK,PLK4,INSR,ABL1,FLT4,MAP4K4,PRKCQ,FRK,CLK2,LRRK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","CMGC protein kinase group","CAM
K protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ack family","STE protein kinase STE20 fam
ily","Tyrosine protein kinase InsR family","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Tyrosin
e protein kinase Sev family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase Axl family","AGC protein kinase PKC family","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein k
inase CLK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","AGC protei
n kinase RSK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Other protein kinase PLK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family","STE
 protein kinase KHS subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","AGC protein kinase P
KC alpha subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AG
C protein kinase RSK subfamily","STE protein kinase MSN subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","STE20 family","G protein-coupled receptor kinases (GRKs)","
Protein kinase C (PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Protein kinase N (PKN) family","Cyclin-dependent kinase (CDK) family","CAMK-
like (CAMKL) family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Aurora 
kinase (Aur) family","KHS subfamily","GRK4 subfamily","SLK subfamily","MST subfamily","Alpha subfamily","HIPK subfamily","TAO subfamily","IKK family","CDK7 subfamily","AMPK subfamily","RSK subfamily",
"Polo-like kinase (PLK) family","MSN subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack
 family","Type II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth fa
ctor) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Fer family","Syk family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","Immune System","Neuronal System","Programmed Cell Death","Cellular responses to external stimuli"
,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","Sig
naling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chemical Synapses","Innate Immune System","Signaling by Rho GTPases",Apoptosis,"Int
racellular signaling by second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by VEGF","Generic Transcription Pathway","Signali
ng by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by FGFR in disease","Signaling by MST1","Mitotic G1 phase and G1/S transition","Axon guidance","GPCR downstream signalling","Leis
hmania infection","Interferon Signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by SCF-KIT","HIV Infection","M Phase","Toll-like Recep
tor Cascades","Signaling by KIT in disease","RHO GTPase Effectors","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","PIP3 activa
tes AKT signaling","Cellular Senescence","Signaling by PTK6","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G1 Phase","RET signaling","G alpha (q) signalling events","Parasite infection","Antiviral mechanism by IFN-stimulated genes","Signaling by NTRK3 (TRKC)","Interleukin-2 family signaling","Trans
criptional Regulation by VENTX","Signaling by FGFR1 in disease","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Host Interactions of HIV factors","Mitotic Metaphase and Ana
phase","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of KIT mutants","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","RHO GTPases act
ivate PKNs","HIV Life Cycle","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence
 of ligand","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","G alpha (i) signalling events","PTEN Regulation","PTK6 promotes HIF1A stabilization",
"Signalling to ERKs","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Signaling by FGFR3 point mutants in canc
er","Cyclin D associated events in G1","Leishmania phagocytosis","ISG15 antiviral mechanism","Activated NTRK3 signals through PI3K","Interleukin-15 signaling","FGFR1 mutant receptor activation","Traff
icking of AMPA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","Dasatinib-resistant KIT 
mutants","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR lea
ding to receptor dimerization","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction
","Regulation of PTEN stability and activity","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","FCGR3A-med
iated phagocytosis","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","Trafficking of GluR2-containing AMPA receptors","Nef and signal transduction","Separation of Sist
er Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","Transcription of the HIV genome","MAP kinase activ
ation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centr
osome","The phototransduction cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcrip
tion Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototran
sduction cascade","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1108743-60-7,1108743607,"1108743 60 7",NMS-E628,NMSE628,"NMS E628",RXDX-101,RXDX101,"RXDX 101","Entrectinib (RXDX-101)","Entrectinib (RXDX101)","Entrectinib (RXDX 101)",Rozlytrek,UNII-L5ORF0AN1I,UNII
L5ORF0AN1I,"UNII L5ORF0AN1I",L5ORF0AN1I,"Entrectinib (USAN:INN)","Rozlytrek (TN)",YMX,"Entrectinib, 95",Kinome_2659,Kinome2659,Kinome-2659,"Kinome 2659",Entrectinib(rxdx-101),Entrectinib(rxdx101),"Ent
rectinib(rxdx 101)","Entrectinib; NMS-E628","Entrectinib; NMSE628","Entrectinib; NMS E628","Entrectinib (JA",T3678,Entrectinib}

> <pdid>
PD012826

> <targets>
{"Trk receptor",ALK,ROS1,TrkA,TrkB,TrkC,Autophagy,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Autophagy,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25141092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  1  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19269

> <plate>
PLATE 009

> <well>
I13

> <supplier_cmpd_name>
Dexpanthenol

> <ctcr_id>
1329

> <supplier_cmpd_id>
T1437

> <smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{s4695,SBB012405,AKOS015841507,AKOS015901947,Dexpanthenol,D-Panthenol,DPanthenol,81-13-0,81130,Pantothenol,Ilopan,"D-Pantothenyl alcohol","DPantothenyl alcohol",Bepanthen,(+)-Panthenol,(+)Panthenol,Be
panthene,Bepantol,Pantol,"Provitamin B",Panthoderm,Thenalton,Motilyn,Panadon,Zentinic,Cozyme,T1437,T1390,Prestw-22,Panthenol,"Panthenol (D)"}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{131204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    3.9068   -5.2448    0.0000 C   0  0
    3.9047   -3.7448    0.0000 N   0  0
    5.2029   -2.9917    0.0000 C   0  0
    6.5032   -3.7395    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.3262    3.2720    0.0000 N   0  0
   -6.2121    4.4824    0.0000 C   0  0
   -5.3346    5.6990    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0136    6.0070    0.0000 O   0  0
   -0.0210    7.5070    0.0000 C   0  0
   -5.7870    1.8463    0.0000 C   0  0
   -4.7811    0.7335    0.0000 O   0  0
   -7.2543    1.5310    0.0000 C   0  0
   -7.7158    0.1029    0.0000 N   0  0
   -9.1823   -0.2122    0.0000 C   0  0
   -6.7100   -1.0099    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 15 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 13  1  0
 39 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19270

> <plate>
PLATE 009

> <well>
I14

> <supplier_cmpd_name>
GSK1838705A

> <ctcr_id>
6349

> <supplier_cmpd_id>
T3079

> <smiles>
CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4N(CCc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25

> <pd_targets>
{STK33,DYRK1A,PTK2B,MYLK,MAPK8,MAPK10,PHKG2,CAMK4,PRKD1,JAK2,RPS6KA1,CLK1,RPS6KA2,ERBB4,AXL,CSNK1E,INSR,DCLK1,HIPK3,PHKG1,MAP3K19,HIPK1,OXSR1,EGFR,FLT3,PLK1,RIOK2,TAOK1,MAP2K4,CLK2,HIPK2,LRRK2,CLK4,PT
K2,IGF1R,STK16,TSSK1B,ALK,CHEK2,IRAK1,ROS1,GRK7,HIPK4,PRKD3,CSNK2A1,TAOK3,MAP2K3,INSRR,FES,GRK1,MAP3K7,LTK,DYRK1B,DAPK2,TNK1,RPS6KA3,MERTK,TTK,RPS6KA6,GAK,DSTYK,DAPK3,CSNK1D,DAPK1,JAK3,FER,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase group","Othe
r protein kinase group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase unique family","CMGC protein kinase DYRK family","Tyrosine protein kinase Fak family","CAMK prot
ein kinase MLCK family","CMGC protein kinase MAPK family","CAMK protein kinase PHk family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","Tyrosine protein kinase JakA family","AG
C protein kinase RSK family","CMGC protein kinase CLK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","Tyrosine protein kinase InsR f
amily","CAMK protein kinase DCAMK1 family","STE protein kinase STE11 family","STE protein kinase STE20 family","Tyrosine protein kinase PDGFR family","Other protein kinase PLK family","Atypical protei
n kinase RIO family","STE protein kinase STE7 family","TKL protein kinase LRRK family","Other protein kinase NAK family","CAMK protein kinase TSSK family","TKL protein kinase STKR family","CAMK protei
n kinase RAD53 family","TKL protein kinase IRAK family","Tyrosine protein kinase Sev family","AGC protein kinase GRK family","Other protein kinase CK2 family","Tyrosine protein kinase Fer family","TKL
 protein kinase MLK family","Tyrosine protein kinase Alk family","CAMK protein kinase DAPK family","Tyrosine protein kinase Ack family","Other protein kinase TTK family","CMGC protein kinase Dyrk1 sub
family","CMGC protein kinase JNK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase FRAY subfamily","Atypical protein kinase RIO2 subfamily","STE pr
otein kinase TAO subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase GRK subfamily","TKL protein kinase TAK1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing
 PKA",PKG,"PKC families","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphorylation regula
ted kinase (DYRK) family","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","CAMK1 family","Protein 
kinase D (PKD) family","RSK family","CLK family","Casein kinase 1 (CK1) family","DCAMKL family","STE20 family","Other protein kinases","RIO family","STE7 family","TKL: Tyrosine kinase-like","Testis sp
ecific kinase (TSSK) family","CAMK-like (CAMKL) family","G protein-coupled receptor kinases (GRKs)","Death-associated kinase (DAPK) family","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","J
NK subfamily","RSK subfamily","Receptor tyrosine kinases (RTKs)","HIPK subfamily","STE20 subfamily","FRAY subfamily","Polo-like kinase (PLK) family","RIO2 subfamily","TAO subfamily","Leucine-rich repe
at kinase (LRRK) family","NAK family","CHK1 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Opsin/rhodopsin kinases","Casein kinase 2 (CK2) family","Mixed Lineage Kinase (MLK) fam
ily","TTK family","Numb-associated kinase (NAK) family","Other-unique family","Fak family","Janus kinase (JakA) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor fam
ily","Type XVII RTKs: ROS receptors","Fer family","TAK1 subfamily","Ack family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)","Metabolism of RNA","Developmental Biology","Programmed Cell Death",Hemostasi
s,"Vesicle-mediated transport",Mitotic,"Cytokine Signaling in Immune system","Signaling by Rho GTPases","Innate Immune System","Metabolism of carbohydrates","Disorders of Developmental Biology","Metab
olism of lipids","Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by GPCR","
rRNA processing","Signaling by Non-Receptor Tyrosine Kinases","Infectious disease","Nervous system development",Apoptosis,"Cell surface interactions at the vascular wall","Membrane Trafficking","Mitot
ic G1 phase and G1/S transition","Signaling by Interleukins","RHO GTPase Effectors","Toll-like Receptor Cascades","Glycogen metabolism","Disorders of Nervous System Development","Sphingolipid metaboli
sm","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Generic Transcription Pathway","GPCR downstream signa
lling","Signaling by Insulin receptor","rRNA processing in the nucleus and cytosol","M Phase","Signaling by PTK6","Leishmania infection","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF
1R)","Axon guidance","Caspase activation via extrinsic apoptotic signalling pathway","trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","G0 and Early G1","Interleukin-2 family signaling","RH
O GTPases activate PAKs","Toll Like Receptor 5 (TLR5) Cascade","Glycogen breakdown (glycogenolysis)","Pervasive developmental disorders","Sphingolipid de novo biosynthesis","G1 Phase","Activation of N
MDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by TP53","G alpha (q) signalling events","Insu
lin receptor signalling cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Mitotic Metaphase and Anaphase","PTK6 promotes HIF1A stabilization","Parasite infection","IGF1R signal
ing cascade","G alpha (i) signalling events","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Caspase activation via Dependence Receptors in the absence of ligand","Golgi Associated Ve
sicle Biogenesis","Interleukin-2 signaling","MyD88 cascade initiated on plasma membrane","Loss of function of MECP2 in Rett syndrome","Cyclin D associated events in G1","Post NMDA receptor activation 
events","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PKC and MAPK","IRS-mediated signalling","Mitotic Ana
phase","Leishmania phagocytosis","IRS-related events triggered by IGF1R","Visual phototransduction","CRMPs in Sema3A signaling","MyD88-independent TLR4 cascade","Interleukin-15 signaling","MAP kinase 
activation","Loss of phosphorylation of MECP2 at T308","Long-term potentiation","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity thr
ough Phosphorylation","EGFR Transactivation by Gastrin","PI3K Cascade","Separation of Sister Chromatids","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degradation","The phototransd
uction cascade","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss o
f Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Regulation of TP53 Degradation","activated TAK1 mediates p38 MAPK activation",In
activation,"recovery and regulation of the phototransduction cascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","RSK activation","Activation of the AP-1 family of transcription fa
ctors","CREB phosphorylation"}

> <broad_targets>
{ALK,IGF1R,INSR,RPS6KA1}

> <broad_moa>
{"insulin growth factor receptor inhibitor"}

> <synonyms>
{GSK1838705A,1116235-97-2,1116235972,GSK-1838705A,"GSK 1838705A",GSK1838705,"GSK 1838705",cc-268,cc268,MLS006010967,CHEMBL464552,GTPL5683,SCHEMBL2205605,SCHEMBL12428872,BDBM27817,C27H29FN8O3,CHEBI:937
68,AOB5716,DTXSID50648971,EX-A301,EXA301,HMS3656L15,BCP02847,MFCD194,T3079,S2703}

> <pdid>
PD010878

> <targets>
{IGF-1,ALK,IGF-1R}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{25182616}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19271

> <plate>
PLATE 009

> <well>
I15

> <supplier_cmpd_name>
4-Pyridoxic Acid

> <ctcr_id>
12615

> <supplier_cmpd_id>
T4107

> <smiles>
CC1=NC=C(C(=C1O)C(=O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PYRIDOXIC ACI","4-Pyridoxic acid","4Pyridoxic acid","Pyridoxic acid",82-82-6,82826,"4-Pyridoxinic acid","4Pyridoxinic acid","4-Pyridoxylic acid","4Pyridoxylic acid",4-Pyridoxate,4Pyridoxate,4-Pyrido
xinsaeure,4Pyridoxinsaeure,"4-Pyridoxinecarboxylic acid","4Pyridoxinecarboxylic acid","3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid","3Hydroxy5(hydroxymethyl)2methylisonicotinic acid",2-Methy
l-3-hydroxy-4-carboxy-5-hy,2Methyl3hydroxy4carboxy5hy,T4107,"4-Pyridoxic Acid"}

> <pdid>
PD098560

> <targets>
{VB6}

> <classes>
{Metabolism}

> <pubchem_cids>
{6723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   15.2283    0.1518    0.0000 C   0  0
   13.7595   -0.1527    0.0000 C   0  0
   13.2892   -1.5770    0.0000 C   0  0
   12.7602    0.9671    0.0000 O   0  0
   11.2906    0.6625    0.0000 C   0  0
   10.2903    1.7803    0.0000 C   0  0
    8.8221    1.4728    0.0000 C   0  0
    8.3542    0.0476    0.0000 C   0  0
    9.3546   -1.0701    0.0000 C   0  0
   10.8228   -0.7626    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 N   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 N   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 11  2  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19272

> <plate>
PLATE 009

> <well>
I16

> <supplier_cmpd_name>
DMH1

> <ctcr_id>
7915

> <supplier_cmpd_id>
T1942

> <smiles>
CC(C)Oc1ccc(cc1)c2cnc3c(cnn3c2)c4ccnc5ccccc45

> <pd_targets>
{ACVR1,ACVRL1,BMPR1A,ACVR1B,BMPR1B,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR1","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by TGFB family members","Signaling by NODAL","Diseases of signal transduction by growth factor receptors and second messengers","Signa
ling by BMP","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphorylation Motif Mutants in Cancer"}

> <broad_targets>
{ACVR1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{MH,DMH-1,DMH1,1206711-16-1,1206711161,"4-(6-(4-propan-2-yloxyphenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline","4(6(4propan2yloxyphenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline","DMH 1","4-(6-(4-(1-Methyle
thoxy)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)-quinoline","4(6(4(1Methylethoxy)phenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline",C24H20N4O,CHEBI:86289,4-(6-(4-isopropoxyphenyl)pyrazolo(1,4(6(4isopropoxyphenyl
)pyrazolo(1,5-a)pyrimidin,5a)pyrimidin,T1942,S7146}

> <pdid>
PD010597

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50997747}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
   -2.5981    6.0000    0.0000 N   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8963    0.7469    0.0000 C   0  0
   -3.8941   -0.7539    0.0000 C   0  0  1  0  0  0
   -2.5938   -1.5017    0.0000 O   0  0
   -5.1923   -1.5070    0.0000 C   0  0  1  0  0  0
   -6.4927   -0.7593    0.0000 O   0  0
   -5.1902   -3.0078    0.0000 C   0  0  1  0  0  0
   -3.8899   -3.7556    0.0000 O   0  0
   -6.4884   -3.7609    0.0000 C   0  0
   -6.4863   -5.2609    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24  4  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19273

> <plate>
PLATE 009

> <well>
I17

> <supplier_cmpd_name>
Riboflavin

> <ctcr_id>
3699

> <supplier_cmpd_id>
T0937

> <smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C

> <pd_targets>
{BRCA1,ALDH1A1,KMT2A,MEN1,HSD17B10,CYP2C19,LEF,CYP2D6,KDM4E,CASP1,ALD,CYP1A2,CASP7,IMPA1,MAPK1,GROES,GROL,CYP3A4,HPGD,ALOX15,RECQL,TST,RIBC,HBB,MAPT,HTT,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,"Cytochrome P450",Protease,Eraser,Bromodomain,"Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease","Cytochrome P4
50 family 1","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 2D","Jumonji domain-containing","Cysteine protease CD clan","Cytochrome P450 family 1A","Cytochrome P450 2C
19","Metallo protease M34 family","Cytochrome P450 2D6","Cysteine protease C14 family","Cytochrome P450 1A1","Unclassified protein","Secreted protein","Other cytosolic protein","Other nuclear protein"
,Hydrolase,Kinase,Transferase,"Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein 
kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","CYP1 famil
y","C14: Caspase","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Prostaglandin syn
thases",Lipoxygenases,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Gene expression (Transcription)","Programmed Cell Death","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of amino acids and derivatives","Infecti
ous disease","RNA Polymerase II Transcription",Apoptosis,"Homology Directed Repair","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Uptake and actions of bacterial t
oxins","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Cytochrome P450 - arranged b
y substrate type","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR)",Xenobiotics,"TP53 Regul
ates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators a
nd Caspases","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","Presynaptic phase of homologous DNA pairing and strand ex
change","Immune System","Neuronal System","Cell Cycle","Inositol phosphate metabolism","Innate Immune System","Metabolism of lipids","Transmission across Chemical Synapses",Mitotic,"Synthesis of IP2",
IP,"and Ins in the cytosol","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","Neutrophil degranulation","Neurotransmitter recept
ors and postsynaptic signal transmission","M Phase","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Degradation of cysteine and homocystein
e","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins"
,"Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Sulfide oxidation to sulfate","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic Anaphas
e","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","M
APK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BLVRB,RFK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{SR-05000001670,SR05000001670,CAS-83-88-5,CAS83885,"Riboflavin, USP grade",Spectrum2_000660,Spectrum2000660,Spectrum2-000660,"Spectrum2 000660",SCHEMBL7707,BSPBio_002264,BSPBio002264,BSPBio-002264,"BS
PBio 002264",SPECTRUM1505347,SPBio_000699,SPBio000699,SPBio-000699,"SPBio 000699",CHEMBL1397833,CHEBI:95299,HMS1922F06,HMS2093D07,Pharmakon1600-01505347,Pharmakon160001505347,TNP00212,ZINC1532585,ANW-
43762,ANW43762,CCG-40022,CCG40022,NSC758973,T0937,1505347,Riboflavin,RIBOFLAVIN}

> <pdid>
PD000920

> <targets>
{Endogenous Metabolite}

> <classes>
{Vitamin B2,Vitamin cofactor,LD50(rat) 560 mg/kg ip,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6759}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3036   -4.8212    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0312   -7.4042    0.0000 C   0  0
    6.6392   -8.7754    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.2899   -5.1390    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 25 29  1  0
 29 30  2  0
 30 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19274

> <plate>
PLATE 009

> <well>
I18

> <supplier_cmpd_name>
Vactosertib

> <ctcr_id>
12616

> <supplier_cmpd_id>
T6496

> <smiles>
Cc1cccc(n1)c1c(nc([nH]1)CNc1ccccc1F)c1cn2c(ncn2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{vactosertib,1352608-82-2,1352608822,EW-7197,EW7197,"EW 7197",TEW-7197,TEW7197,CHEMBL3260567,"TEW 7197",SCHEMBL250076,UNII-6T4O391P5Y,UNII6T4O391P5Y,GTPL8107,C22H18FN7,6T4O391P5Y,DTXSID401010181,HMS36
74I03,BCP18384,EX-A1738,EXA1738,NOV-1301,NOV1301,2408AH,AM9667,BDBM50015639,MFCD28348363,s7530,T6496,Vactosertib}

> <pdid>

> <targets>
{ALK1,ALK2,ALK3,ALK4,ALK5}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{54766013}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11  2  1  0
 11 12  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19275

> <plate>
PLATE 009

> <well>
I19

> <supplier_cmpd_name>
Inositol

> <ctcr_id>
1106

> <supplier_cmpd_id>
T0421

> <smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{LMNA,APP,CDIPT}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System",Metabolism,"Inn
ate Immune System","Metabolism of lipids","Toll-like Receptor Cascades","Phospholipid metabolism","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","MyD88 cascade initiated on p
lasma membrane","Synthesis of PI","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{CDIPT}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{inositol,myo-inositol,myoinositol,Scyllo-inositol,Scylloinositol,Muco-Inositol,MucoInositol,epi-Inositol,epiInositol,Allo-inositol,Alloinositol,i-Inositol,iInositol,meso-Inositol,mesoInositol,87-89-8
,87898,Neo-inositol,Neoinositol,1D-Chiro-inositol,1DChiroinositol,1L-Chiro-inositol,1LChiroinositol,cis-Inositol,cisInositol,Myoinositol,D-chiro-Inositol,DchiroInositol,643-12-9,643129,488-59-5,488595
,Scyllitol,D-(+)-chiro-Ino,D(+)chiroIno,T0421,1500352,Inositol,INOSITOL}

> <pdid>
PD001929

> <targets>
{}

> <classes>
{"growth factor"}

> <pubchem_cids>
{892}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -8.9766   -2.9827    0.0000 C   0  0
   -7.5391   -3.4113    0.0000 O   0  0
   -6.4479   -2.3809    0.0000 C   0  0
   -6.7976   -0.9222    0.0000 C   0  0
   -5.7092    0.1100    0.0000 C   0  0
   -4.2711   -0.3166    0.0000 C   0  0
   -3.9214   -1.7752    0.0000 C   0  0
   -5.0098   -2.8075    0.0000 C   0  0
   -4.6570   -4.2663    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
    1.1012   -5.9552    0.0000 Cl  0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.0590    1.5694    0.0000 N   0  0
   -7.4964    1.9983    0.0000 C   0  0
   -7.8438    3.4575    0.0000 C   0  0
   -6.7537    4.4879    0.0000 C   0  0
   -7.1011    5.9472    0.0000 N   0  0
   -5.3163    4.0591    0.0000 C   0  0
   -4.9690    2.5999    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19276

> <plate>
PLATE 009

> <well>
I20

> <supplier_cmpd_name>
AZD3463

> <ctcr_id>
3723

> <supplier_cmpd_id>
T1967

> <smiles>
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5

> <pd_targets>
{IGF1R,ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase InsR family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events triggered by IGF1R"}

> <broad_targets>
{ALK,IGF1R}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor","insulin growth factor receptor inhibitor"}

> <synonyms>
{AZD3463,1356962-20-3,1356962203,AZD-3463,CS-1382,CS1382,HY-15609,HY15609,"AZD 3463",C24H25ClN6O,"ALK/IGF1R inhibitor",KB-154896,KB154896,SCHEMBL517412,GTPL7706,CHEMBL4203266,DTXSID50717792,EX-A328,EX
A328,CHEBI:167653,BDBM192752,HMS3653G05,AOB87394,BCP07685,2238AH,NSC776787,s7106,ZINC9561658,T1967,S7106}

> <pdid>
PD010620

> <targets>
{ALK}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{56599293}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19277

> <plate>
PLATE 009

> <well>
I21

> <supplier_cmpd_name>
Coumarin

> <ctcr_id>
5157

> <supplier_cmpd_id>
T0775

> <smiles>
O=C1Oc2ccccc2C=C1

> <pd_targets>
{CA7,CA2,CA1,CA6,ACHE,CA14,MAOA,CA5B,CA4,LMNA,CA3,CA13,MAOB,CA5A,CA12,CA15,CA9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Acetylcholine turnover","Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Si
gnaling in Immune system","Metabolism of lipids","Biological oxidations",Mitotic,"Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Ph
ospholipid metabolism","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Interleukin-12 family signaling","Glycerophospholipid biosynthesis","Amine Oxidase reactions
","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by 
MAOA and MAOB","Mitotic Anaphase","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9,CYP2A6}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{91-64-5,91645,2H-Chromen-2-one,2HChromen2one,2H-1-Benzopyran-2-one,2H1Benzopyran2one,cumarin,"1,2-Benzopyrone","1,2Benzopyrone",Rattex,chromen-2-one,chromen2one,"Coumarinic anhydride","Tonka bean cam
phor",Coumarine,Benzo-alpha-pyrone,Benzoalphapyrone,"cis-o-Coumarinic acid lactone","cisoCoumarinic acid lactone","o-Hydroxycinnamic acid lactone","oHydroxycinnamic acid lactone",o-Hy,oHy,T0775,140020
8,Coumarin,COUMARIN}

> <pdid>
PD002499

> <targets>
{}

> <classes>
{antihyperglycaemic,antineoplastic,antiinflammatory}

> <pubchem_cids>
{323}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
  -13.0241    1.9237    0.0000 C   0  0
  -11.5847    2.3457    0.0000 N   0  0
  -10.4996    1.3100    0.0000 C   0  0
   -9.0601    1.7320    0.0000 C   0  0
   -8.7057    3.1896    0.0000 N   0  0
   -7.2663    3.6141    0.0000 C   0  0
   -6.1795    2.5802    0.0000 C   0  0
   -4.7407    3.0044    0.0000 C   0  0
   -4.3886    4.4626    0.0000 N   0  0
   -2.9498    4.8893    0.0000 C   0  0
   -1.8614    3.8572    0.0000 C   0  0
   -0.4233    4.2837    0.0000 C   0  0
   -0.0736    5.7424    0.0000 C   0  0
    1.3661    6.1662    0.0000 N   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 N   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    5.7080    2.0239    0.0000 Cl  0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.0990    3.6745    0.0000 N   0  0
   -1.1621    6.7745    0.0000 C   0  0
   -0.8153    8.2347    0.0000 O   0  0
   -1.9052    9.2653    0.0000 C   0  0
   -2.6002    6.3480    0.0000 C   0  0
   -5.4755    5.4964    0.0000 C   0  0
   -6.9143    5.0722    0.0000 C   0  0
   -9.7910    4.2252    0.0000 C   0  0
  -11.2304    3.8032    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  2  0
 30 15  1  0
 13 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 10  1  0
  9 35  1  0
 35 36  1  0
 36  6  1  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19278

> <plate>
PLATE 009

> <well>
I22

> <supplier_cmpd_name>
HG-14-10-04

> <ctcr_id>
12617

> <supplier_cmpd_id>
T4015

> <smiles>
CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(c5c[nH]c6c5cccc6)n4)c(OC)c3)CC2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G14100,HG-14-10-04,HG141004,1356962-34-9,1356962349,SCHEMBL517288,CHEBI:95092,HMS3672I03,BCP24835,EX-A2545,EXA2545,s6513,AKOS030526448,ZINC114002844,CS-3257,CS3257,NCGC00390583-01,NCGC0039058301,HY-1
5801,HY15801,A16267,Q27166857,T4015}

> <pdid>
PD038920

> <targets>
{ALK}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{56655374}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 12  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19279

> <plate>
PLATE 009

> <well>
J3

> <supplier_cmpd_name>
Cryptotanshinone

> <ctcr_id>
3052

> <supplier_cmpd_id>
T2814

> <smiles>
C[C@H]1COC2=C1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23

> <pd_targets>
{PTPN1,ALDH1A1,RECQL,MAPT,CES1,PTPN11,PTPN2,SKA,CES2,PTPRF,PTPN6,FTL,ALD,NPSR1,ACHE,POLB,PROTEASE,L3MBTL1,PTPRC,KMT2A,MEN1,KDM4E,TGR,PTPN9,THRB,AKR1B1,STAT3,EPAS1,HIF1A,BLM,FFP,CYP3A4,HSD17B10,CASP7,H
PGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Membrane receptor","Epigenetic regulator","Transcription factor",Phosphatase,Oxidoreductase,Hydrolase,Kinase,"Family A G protein-coupled recep
tor",Protease,Reader,Eraser,"Nuclear receptor",Transferase,"Cytochrome P450","Protein Phosphatase","Peptide receptor (family A GPCR)","Cysteine protease","Methyl-lysine/arginine binding protein",Bromo
domain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Tyrosine protein phosphatase","Short peptide receptor (family A GPCR)","Cysteine protease PAC clan","MBT 
domain","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease CD clan","Receptor tyrosine-protein phosph
atase","Neuropeptide receptor","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cytochrome P450 3A4","Cysteine protease C14 fam
ily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Phosphatases,"Anti-infective targets",Hydrolases,"Catalytic receptors","G protein-coupled receptors","Acetylcholine turnover","Chromatin modifying enzymes","
Nuclear hormone receptors","1.-.-.- Oxidoreductases","Transcription factors","Cytochrome P450","Peptidases and proteinases","Eicosanoid turnover","Protein tyrosine phosphatases non-receptor type (PTPN
)","Viral protein targets","Receptor tyrosine phosphatase (RTP) family","Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1A. Thyroid hormone rec
eptors","STAT transcription factors","CYP3 family","CD: Cysteine (C) Peptidases","Prostaglandin synthases","Coronavirus (CoV) proteins","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System",Disease,"Immune System","Vesicle-mediated transport","DNA Repair","Developmental Biology","Metabolism of proteins","Programmed Cell Deat
h","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","Innate Immune System","Cytokine Signaling in Immune system","Protein-protein 
interactions at synapses","Membrane Trafficking","Metabolism of lipids","Base Excision Repair","Nervous system development","Post-translational protein modification","Diseases of signal transduction b
y growth factor receptors and second messengers","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis,"Generic Transcription Pathway","Phase I - Functionalization of 
compounds","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Toll-like Receptor Cascades","Interferon Signaling","Receptor-type tyrosine-protein phosphatases","t
rans-Golgi Network Vesicle Budding","Leishmania infection","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","Axon guidance","Signaling by Interleukins",SUMOylation,"Metabolism of ster
oids","Signaling by FGFR in disease","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","Tr
anscriptional Regulation by MECP2","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Cascade","Interferon gamma signaling",
"Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide
 patch replacement pathway","Transcriptional Regulation by TP53","Semaphorin interactions","Transcriptional regulation by RUNX1","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target prot
eins","Metabolism of steroid hormones","Signaling by FGFR1 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Apoptotic facto
r-mediated response","MECP2 regulates neuronal receptors and channels","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","Regula
tion of IFNG signaling","Regulation of IFNA signaling","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","PCNA-Dependent Long Patch Base Excision Repair","Regulati
on of TP53 Activity","Other semaphorin interactions","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Interleukin-37 signaling","SUMOylation of intracellular re
ceptors","Pregnenolone biosynthesis","FGFR1 mutant receptor activation","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Biosynthesis
 of D-series resolvins","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","ADORA2B mediated anti-inflammatory cytokines production
","Regulation of TP53 Activity through Methylation","Signaling by cytosolic FGFR1 fusion mutants","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of caspas
es through apoptosome-mediated cleavage","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"acetylcholinesterase inhibitor","STAT inhibitor"}

> <synonyms>
{Cryptotanshinone,35825-57-1,35825571,"Tanshinone c",Cryptotanshinon,UNII-5E9SXT166N,UNII5E9SXT166N,C19H20O3,MLS001049002,5E9SXT166N,MFCD07636810,SMR000387041,"(R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydr
ophenanthro(1,2-b)furan-10,11-dione","(R)1,6,6trimethyl1,2,6,7,8,9hexahydrophenanthro(1,2b)furan10,11dione",1,2,6,7,8,9-Hexahydro-1,9Hexahydro1,T2814,1505812,CRYPTOTANSHINONE}

> <pdid>
PD000715

> <targets>
{}

> <classes>
{"inhibits angiogenesis"}

> <pubchem_cids>
{160254}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.0553    4.9184    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 15 20  1  0
 20 10  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  3
 23  8  1  0
 23 24  1  0
 24  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19280

> <plate>
PLATE 009

> <well>
J4

> <supplier_cmpd_name>
Dehydroepiandrosterone acetate

> <ctcr_id>
6311

> <supplier_cmpd_id>
T0856

> <smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW93,"Dehydroepiandrosterone acetate",853-23-6,853236,"Prasterone acetate","Dehydroisoandrosterone 3-acetate","Dehydroisoandrosterone 3acetate","Dehydroisoandrosterone acetate","Dehydroepiandroste
rone 3-acetate","Dehydroepiandrosterone 3acetate","trans-Dehydroandrosterone acetate","transDehydroandrosterone acetate",3beta-Acetoxy-5-androstene-17-one,3betaAcetoxy5androstene17one,Dehydro,T0856,Pr
estw-937,"Dehydroisoandosterone 3-acetate"}

> <pdid>
PD002071

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{14709}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -5.4360   -4.1109    0.0000 C   0  0
   -6.9276   -4.2702    0.0000 C   0  0
   -7.5356   -5.6415    0.0000 C   0  0
   -6.6519   -6.8536    0.0000 C   0  0
   -5.1604   -6.6944    0.0000 C   0  0
   -4.5525   -5.3231    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19281

> <plate>
PLATE 009

> <well>
J5

> <supplier_cmpd_name>
CASIN

> <ctcr_id>
11560

> <supplier_cmpd_id>
T3971

> <smiles>
C1CC(c2c(C1)c1c([nH]2)ccc(c1)c1ccccc1)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CDC42}

> <broad_moa>
{"GTPase inhibitor"}

> <synonyms>
{CASIN,425399-05-9,425399059,"2-((2,3,4,9-Tetrahydro-6-phenyl-1H-carbazol-1-yl)amino)ethanol","2((2,3,4,9Tetrahydro6phenyl1Hcarbazol1yl)amino)ethanol","2-((6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl
)amino)ethanol","2((6phenyl2,3,4,9tetrahydro1Hcarbazol1yl)amino)ethanol",6044-86-6,6044866,"2-((6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino)ethan-1-ol","2((6phenyl2,3,4,9tetrahydro1Hcarbazol1yl
)amino)ethan1ol",CBMicro_003660,CBMicro003660,CBMicro-003660,"CBMicro 003660",Oprea1_4,Oprea14,Oprea1-4,"Oprea1 4",T3971}

> <pdid>
PD017726

> <targets>
{STAT3}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{2882155}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    4.3327   -2.0011    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.4646   -2.0008    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4995    0.7484    0.0000 O   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0990   -0.7525    0.0000 C   0  0
   10.3991   -1.5006    0.0000 C   0  0
   11.6971   -0.7487    0.0000 C   0  0
   11.6950    0.7512    0.0000 C   0  0
   12.9937    1.5035    0.0000 C   0  0
   14.2917    2.2553    0.0000 N   0  0
   10.3949    1.4994    0.0000 C   0  0
    9.0969    0.7476    0.0000 C   0  0
   10.3928    3.0003    0.0000 C   0  0
   11.6903    3.7529    0.0000 F   0  0
    9.0925    3.7480    0.0000 F   0  0
   10.3900    4.5002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19282

> <plate>
PLATE 009

> <well>
J6

> <supplier_cmpd_name>
Bicalutamide

> <ctcr_id>
768

> <supplier_cmpd_id>
T0380

> <smiles>
CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{ABCB11,RORC,AR,PGR,AMPC,CYP2C19}

> <pathway_gtopdb>
{Transporter,"Transcription factor",Enzyme,"Primary active transporter","Nuclear receptor",Hydrolase,"ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3
","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfa
mily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid recept
ors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of steroids","Gene
ric Transcription Pathway",SUMOylation,"Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Syn
thesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation","Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xeno
biotics,"CYP2E1 reactions"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{RESTW123,bicalutamide,90357-06-5,90357065,Casodex,Cosudex,"Bicalutamide (CDX)",Calutide,"ICI 176334",ICI-176334,ICI176334,"Bicalutamide (Casodex)",CHEMBL409,"ICI 176,334",MFCD00869971,Raffolutil,Kalu
mid,(R)-(-)Bicalutamide,(R)()Bicalutamide,SMR000466329,"Casodex (TN)",SR-01000759410,SR01000759410,BRN,T0380,SAM001246612,Prestw-1239,Bicalutamide,CPD000466329}

> <pdid>
PD000730

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{2375}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 S   0  0
    2.5988    0.0025    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 C   0  0
    3.8959    3.7571    0.0000 C   0  0
    3.8935    5.2571    0.0000 C   0  0
    2.5933    6.0050    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.5981    2.9968    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2034   -2.9932    0.0000 C   0  0
    6.5040   -3.7405    0.0000 C   0  0
    7.8015   -2.9878    0.0000 C   0  0
    9.1043   -3.7329    0.0000 O   0  0
   10.4007   -2.9784    0.0000 C   0  0
    7.7984   -1.4879    0.0000 C   0  0
    6.4978   -0.7405    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
  7 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26  5  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19283

> <plate>
PLATE 009

> <well>
J7

> <supplier_cmpd_name>
C188-9

> <ctcr_id>
12618

> <supplier_cmpd_id>
T4650

> <smiles>
O=S(=O)(Nc4cc(c1c2ccccc2ccc1O)c(O)c3ccccc34)c5ccc(OC)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{188,C188-9,C1889,432001-19-9,432001199,TTI-101,TTI101,UNII-KZ3DLD11RQ,UNIIKZ3DLD11RQ,KZ3DLD11RQ,C-188-9,"N-(1',2-dihydroxy-(1,2'-binaphthalen)-4'-yl)-4-methoxybenzenesulfonamide","N(1',2dihydroxy(1,2
'binaphthalen)4'yl)4methoxybenzenesulfonamide",MLS006011646,"STAT3 inhibitor TTI-101","STAT3 inhibitor TTI101",CHEMBL3392776,SCHEMBL16394007,N-(1B,N(1B,BCP28881,EX-A1961,EXA1961,ZINC1154831,T4650}

> <pdid>
PD087744

> <targets>
{STAT3}

> <classes>
{"JAK/STAT signaling/Stem Cells"}

> <pubchem_cids>
{1324494}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 S   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 C   0  0
   -3.0655    4.4450    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
  -10.9424    1.6956    0.0000 C   0  0
  -12.4417    1.6491    0.0000 N   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -9.5233    4.3396    0.0000 C   0  0
  -11.0226    4.2941    0.0000 F   0  0
   -8.8135    5.6610    0.0000 F   0  0
  -10.3126    5.6152    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19284

> <plate>
PLATE 009

> <well>
J8

> <supplier_cmpd_name>
Enzalutamide

> <ctcr_id>
3700

> <supplier_cmpd_id>
T6002

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Enzalutamide,915087-33-1,915087331,MDV3100,MDV-3100,"Enzalutamide (MDV3100)","MDV 3100",XTANDI,"MDV3100 (Enzalutamide)",UNII-93T0T9GKNU,UNII93T0T9GKNU,"MDV3100 Enzalutamide",93T0T9GKNU,CHEBI:68534,"E
nzalutamide (USAN:INN)",Enzalutamid,"Xtandi (TN)",144333,T6002,755605,S1250}

> <pdid>
PD004101

> <targets>
{Androgen Receptor,P450,Autophagy}

> <classes>
{Androgen Receptor Inhibitor,Endocrinology & Hormones,Autophagy,Others}

> <pubchem_cids>
{15951529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 14 24  1  0
 10 25  1  0
 25 26  1  0
  4 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19285

> <plate>
PLATE 009

> <well>
J9

> <supplier_cmpd_name>
Vitexicarpin

> <ctcr_id>
12619

> <supplier_cmpd_id>
T6S1373

> <smiles>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Casticin,Vitexicarpin,479-91-4,479914,"Quercetagetin 3,6,7,4'-tetramethyl ether","Quercetagetin 3,6,7,4'tetramethyl ether","5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one","5hy
droxy2(3hydroxy4methoxyphenyl)3,6,7trimethoxychromen4one",UNII-753GT729OU,UNII753GT729OU,"3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone","3',5Dihydroxy3,4',6,7tetramethoxyflavone",3,6,7,4'-Tetra-O-methy
l-5,4'TetraOmethyl5,3'-dihy,3'dihy,T6S1373}

> <pdid>
PD043667

> <targets>
{STAT3,STAT}

> <classes>
{JAK/STAT signaling,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{5315263}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.8528    1.3033    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1250    4.3735    0.0000 F   0  0
    5.6608    1.8315    0.0000 F   0  0
    6.1266    3.2572    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    1.2990   -3.7500    0.0000 Cl  0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  5  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 17 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19286

> <plate>
PLATE 009

> <well>
J10

> <supplier_cmpd_name>
LGD-3303

> <ctcr_id>
12620

> <supplier_cmpd_id>
T4357

> <smiles>
CCC1=C(C2=C(N1CC(F)(F)F)C=CC3=C2C(=CC(=O)N3)Cl)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GD330,LGD-3303,LGD3303,917891-35-1,917891351,UNII-7N4E1X2RJM,UNII7N4E1X2RJM,7N4E1X2RJM,"LGD 3303",1196133-39-7,1196133397,SCHEMBL4130914,BCP20806,EX-A1672,EXA1672,LGD-3033,LGD3033,DB13937,HY-103576,H
Y103576,CS-0028120,CS0028120,Q6458311,T4357}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{25195253}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4978   -0.7562    0.0000 C   0  0
    6.4979    0.7438    0.0000 C   0  0
    7.7969    1.4938    0.0000 C   0  0
    9.0959    0.7438    0.0000 C   0  0
    9.0960   -0.7562    0.0000 C   0  0
    7.7969   -1.5062    0.0000 C   0  0
    7.7969   -3.0062    0.0000 O   0  0
    9.0960   -3.7562    0.0000 C   0  0
   10.3950   -3.0062    0.0000 C   0  0
   10.3950   -1.5062    0.0000 C   0  0
   11.6940   -0.7561    0.0000 O   0  0
    9.0960   -5.2569    0.0000 C   0  0
    7.7981   -6.0091    0.0000 C   0  0
    7.8005   -7.5091    0.0000 C   0  0
    9.1007   -8.2570    0.0000 C   0  0
   10.3986   -7.5050    0.0000 C   0  0
   10.3962   -6.0050    0.0000 C   0  0
    9.1031   -9.7570    0.0000 O   0  0
   10.3950    1.4938    0.0000 O   0  0
    5.1989    1.4939    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 14 22  1  0
  4 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 27  1  0
 32 33  2  0
 30 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 34  1  0
 37 40  1  0
 26 41  1  0
 24 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19287

> <plate>
PLATE 009

> <well>
J11

> <supplier_cmpd_name>
Ginkgetin

> <ctcr_id>
12621

> <supplier_cmpd_id>
T4S2126

> <smiles>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O

> <pd_targets>
{BACE1,REP,APP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Anti-infective targets","AA: Aspartic (A) Peptidases","Viral protein targets","A1: Pepsin","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Immune System","Amyloid fiber formation","Infectious disease","Innate Immune System","SARS-CoV Infections","Toll-like Receptor Cascades","SARS-CoV-1 Infection","Toll
 Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Replication of the SARS-CoV-1 genome","TAK1 activates NFkB by phosphory
lation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ginkgetin,481-46-9,481469,"Amentoflavone 7,4'-dimethyl ether","Amentoflavone 7,4'dimethyl ether","7,4'-Dimethylamentoflavone","7,4'Dimethylamentoflavone",CHEBI:5353,Spectrum_001932,Spectrum001932,Spe
ctrum-001932,"Spectrum 001932",Spectrum2_000054,Spectrum2000054,Spectrum2-000054,"Spectrum2 000054",Spectrum3_001727,Spectrum3001727,Spectrum3-001727,"Spectrum3 001727",Spectrum4_001610,Spectrum400161
0,Spectrum4-001610,"Spectrum4 001610",Spectrum5_000339,Spectrum5000339,Spectrum5-000339,"Spectrum5 000339",BSPBio_003374,BSPBio003374,BSPBio-003374,"BSPBio 003374",KBioGR_001959,KBioGR001959,KBioGR-00
1959,"KBioGR 001959",KBioSS_002476,KBioSS002476,KBioSS-002476,"KBioSS 002476",SCHEMBL888410,SPBio_0002,SPBio0002,SPBio-0002,"SPBio 0002",T4S2126}

> <pdid>
PD098721

> <targets>
{STAT3}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{5271805}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
    1.1821   -5.8297    0.0000 O   0  0
   -0.7292   -4.0692    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  8  1  0
 25 11  1  0
 25 26  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19288

> <plate>
PLATE 009

> <well>
J12

> <supplier_cmpd_name>
Estradiol valerate

> <ctcr_id>
3814

> <supplier_cmpd_id>
T0135

> <smiles>
CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C

> <pd_targets>
{RORC,POLB,SKA,MAPT,LMNA,KMT2A,ATM,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor",Kinase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kin
ase","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subf
amily 1 group F member 3","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Steroid h
ormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3A. Estrogen receptors","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Neuronal System","Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Base Excision Repair","Transmission across Chemical Synapses",Mi
totic,"Cell Cycle Checkpoints","Intracellular signaling by second messengers","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signa
l transmission","M Phase","G1/S DNA Damage Checkpoints","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Negative regulation of the
 PI3K/AKT network","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","p53-Dependent G1 DNA Damage Response","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin
 ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Spectrum_001052,Spectrum001052,Spectrum-001052,"Spectrum 001052",Spectrum2_000973,Spectrum2000973,Spectrum2-000973,"Spectrum2 000973",Spectrum3_000422,Spectrum3000422,Spectrum3-000422,"Spectrum3 0004
22",Spectrum4_000541,Spectrum4000541,Spectrum4-000541,"Spectrum4 000541",Spectrum5_000674,Spectrum5000674,Spectrum5-000674,"Spectrum5 000674",BSPBio_002004,BSPBio002004,BSPBio-002004,"BSPBio 002004",K
BioGR_001201,KBioGR001201,KBioGR-001201,"KBioGR 001201",KBioSS_001532,KBioSS001532,KBioSS-001532,"KBioSS 001532",DivK1c_000883,DivK1c000883,DivK1c-000883,"DivK1c 000883",SPECTRUM1500284,SPBio_001005,S
PBio001005,SPBio-001005,"SPBio 001005",CHEBI:91682,HMS502M05,KBio1_000883,KBio1000883,KBio1-000883,"KBio1 000883",KBio2_001532,KBio2001532,KBio2-001532,"KBio2 001532",KBio2_004100,KBio2004100,KBio2-00
4100,"KBio2 004100",KBio,T0135,1500284,"Estradiol valerate","ESTRADIOL VALERATE"}

> <pdid>
PD002341

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{163332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 O   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -2.6017    6.0029    0.0000 O   0  0
   -5.2002    6.0029    0.0000 N   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1980   12.0046    0.0000 C   0  0
   -3.8992   12.7551    0.0000 O   0  0
   -6.4970   12.7546    0.0000 O   0  0
   -3.8990    9.7520    0.0000 C   0  0
   -2.5989   10.5002    0.0000 O   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 25 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19289

> <plate>
PLATE 009

> <well>
J13

> <supplier_cmpd_name>
S3I-201

> <ctcr_id>
4775

> <supplier_cmpd_id>
T2505

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)OCC(=O)Nc2ccc(C(O)=O)c(O)c2

> <pd_targets>
{STAT3,CTDSP1,SIRT5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator",Phosphatase,Eraser,"Protein Phosphatase","Histone deacetylase","Serine/threonine protein phosphatase","HDAC class III"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Transcription factors","Chromatin modifying enzymes","STAT transcription factors","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Organelle biogenesis and maintenance","Diseases of signal transduction by growth factor receptors and second messengers","Mitochondrial biogenesis","Signaling by FGFR in disease","Transcript
ional activation of mitochondrial biogenesis","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{3I20,501919-59-1,501919591,"Nsc 74859",S3I-201,S3I201,S31-201,S31201,"2-hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid","2hydroxy4(2(tosyloxy)acetamido)benzoic acid",NSC-74859,NSC74859,UNII-JG1E8503OI
,UNIIJG1E8503OI,MLS002701911,JG1E8503OI,"NSC 74859 (S3I-201)","NSC 74859 (S3I201)","2-Hydroxy-4-((2-(((4-methylphenyl)sulfonyl)oxy)acetyl)amino)benzoic acid","2Hydroxy4((2(((4methylphenyl)sulfonyl)oxy
)acetyl)amino)benzoic acid",T2505,S1155,"S3I-201 (NSC 74859)"}

> <pdid>
PD003668

> <targets>
{STAT}

> <classes>
{JAK/STAT,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{252682}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.8187   -1.9424    0.0000 C   0  0
    3.8794   -1.4442    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  1  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19290

> <plate>
PLATE 009

> <well>
J14

> <supplier_cmpd_name>
Rasagiline

> <ctcr_id>
11004

> <supplier_cmpd_id>
T1119

> <smiles>
C(C#C)N[C@H]1c2ccccc2CC1

> <pd_targets>
{MAOB,MAOA,ACHE,BCHE,BCL2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Hydrolase,"Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Other protein targets","Acetylcholine turnover","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Immune System","Met
abolism of lipids","Innate Immune System","Phospholipid metabolism","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Glycerophospholipid biosynthesis",In
flammasomes,"Synthesis of PC","The NLRP1 inflammasome"}

> <broad_targets>
{BCL2,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{rasagiline,136236-51-6,136236516,"(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine","(R)N(2Propynyl)2,3dihydroinden1amine",Azilect,(R)-N-2-Propynyl-1-indanamine,(R)N2Propynyl1indanamine,"(R)-2,3-dihydro-N
-2-propynyl-1H-inden-1-amine","(R)2,3dihydroN2propynyl1Hinden1amine","1-Indanamine, N-2-propynyl-, (R)-","1Indanamine, N2propynyl, (R)",(1R)-N-(prop-2-yn-1-yl)-2,(1R)N(prop2yn1yl)2,3-dihydro-1H-inden-
1-amine,3dihydro1Hinden1amine,T1119,Rasagiline}

> <pdid>
PD006676

> <targets>
{Bcl-2,MAO-A,MAO-B}

> <classes>
{Apoptosis,Metabolism}

> <pubchem_cids>
{3052776}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    0.0000 Cl  0  0
   -1.3102   -9.7511    0.0000 N   0  3
   -0.0124  -10.5034    0.0000 O   0  5
   -2.6103  -10.4993    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19291

> <plate>
PLATE 009

> <well>
J15

> <supplier_cmpd_name>
Niclosamide

> <ctcr_id>
164

> <supplier_cmpd_id>
T0711

> <smiles>
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O

> <pd_targets>
{PMP22,REP,FTL,LMNA,SMN1,TSHR,CYP2C19,NFO,PKM,NPC1,TP53,SRC,AKT1,CYP1A2,PDPK1,LYN,KCNT1,HIF1A,ALDH1A1,KMT2A,MEN1,THPO,GSK3B,CYP3A4,KDR,G6PD-6PGL,HTT,LEF,BLM,CHRM1,CYP2D6,KIT,TEK,JAK2,AURKA,MAPT,RORC,F
GFR1,RAB9A,GMNN,CYP2C9,EGFR,PYK,AMPC,MTOR,STAT3,NPY4R}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor","Other cytosolic protein",Reader,"Family A G protein-coupled recept
or","Cytochrome P450",Hydrolase,Kinase,Oxidoreductase,Protease,"Nuclear receptor",Transferase,"Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Pr
otein Kinase","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 3","Metallo protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease",
"Tudor domain","Glycohormone receptor","Cytochrome P450 family 2C","TK protein kinase group","AGC protein kinase group","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 
3A","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Atypical prote
in kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 2C19","Tyrosine protein kinase Src family","AGC protein kinase AKT family","Cytochrome P450 1A1","AGC protein kinase PDK1 sub
family","CMGC protein kinase GSK family","Cytochrome P450 3A4","Tyrosine protein kinase VEGFR family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","Tyrosine protein kin
ase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase JakA family","Other protein kinase AUR family","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein
 kinase FGFR family","Cytochrome P450 2C9","Tyrosine protein kinase EGFR family","Cysteine protease C1A family","Atypical protein kinase PIKK family","Neuropeptide Y receptor","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Anti-infective targets","G protein-coupled receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute c
arriers","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Nuclear hormone receptors","Transcription factors","Viral protein targets","Glycoprotein hormone receptors","CYP2 fa
mily: drug metabolising subset","SLC65 NPC-type cholesterol transporters","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Potassium channels","CMGC: Containing CDK",MAPK,GSK
3,"CLK families","CYP3 family","Acetylcholine receptors (muscarinic)","1F. Retinoic acid-related orphans",Atypical,"STAT transcription factors","Neuropeptide Y receptors","Coronavirus (CoV) proteins",
"TK: Tyrosine kinase","Akt (Protein kinase B","PKB) family","PDK1 family","Calcium- and sodium-activated potassium channels","Glycogen synthase kinase (GSK) family","Other protein kinases","Phosphatid
yl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","GSK subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","FRAP subfamily","Src famil
y","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Janus kinase 
(JakA) family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Vesicle-mediated transport","Cell Cycle","Metabolism of RNA",Metabolism,"Transport of small molecules","Signal Transduction","Gene expression (Transcription)","Cellul
ar responses to external stimuli",Hemostasis,"DNA Repair","Neuronal System","Nervous system development","Infectious disease","Membrane Trafficking",Mitotic,"Metabolism of non-coding RNA","Biological 
oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","
Cellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of lipids","DNA Double-Strand Break Repair","Signaling by GPCR","Diseases of signal transduction by growth f
actor receptors and second messengers","MAPK family signaling cascades","Transmission across Chemical Synapses","Signaling by Rho GTPases","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","M Phase","snRNP Assembly","Leishmania infection","Phase I - Functionalization of compounds","Glucose metabolism","Plasma lipoprotein cl
earance","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Generic Transcription Pathway","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresol
ving mediators (SPMs)","Signaling by VEGF","Uptake and actions of bacterial toxins","Homology Directed Repair","GPCR ligand binding","Signaling by KIT in disease","MAPK1/MAPK3 signaling","Mitotic G1 p
hase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by FGFR in disease","Rho GTPase cycle","GPCR downstream signalling","SARS-CoV-1 Infection","Golgi
 Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type",Glycolysis,"LDL clearance","p53-Dependent G1/S
 DNA damage checkpoint","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of
 DHA-derived SPMs","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","C
lass A/1 (Rhodopsin-like receptors)","Drug resistance of KIT mutants","RAF/MAP kinase cascade","G1 Phase","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","
Signaling by FGFR1 in disease","RHOBTB GTPase Cycle","G1/S Transition","G alpha (q) signalling events","SARS-CoV-2 Infection","SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Anti
-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Signalling to ERKs","Regulation of TP53 Activity","Biosynthesis of maresins","VEGFR2
 mediated cell proliferation","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Dasatinib-resistant KIT mutants","Cyclin D as
sociated events in G1","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","FGFR1 mutant receptor activation","RHOBTB3 ATPase cycle","Activation of the pre-repl
icative complex","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Peptide ligand-binding receptors","Replication of the SARS-CoV-1 genome","Nuclear
 Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Stabilization of p53","Signalling to RAS","Regulation of TP53 Expression and Degradation","Arom
atic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholin
e receptors","Regulation of TP53 Activity through Phosphorylation","Activation of AMPK downstream of NMDARs","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Replicat
ion of the SARS-CoV-2 genome","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Regula
tion of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"DNA replication inhibitor","STAT inhibitor"}

> <synonyms>
{50-65-7,50657,5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide,5ChloroN(2chloro4nitrophenyl)2hydroxybenzamide,Niclocide,Bayluscid,Phenasal,Tredemine,Fenasal,Yomesan,"2',5-Dichloro-4'-nitrosalic
ylanilide","2',5Dichloro4'nitrosalicylanilide",Dichlosale,Helmiantin,Atenase,Cestocid,Devermin,Devermine,Iomesan,Iomezan,T0711,N3510,1503265,Prestw-40,Niclosamide,NICLOSAMIDE,niclosamide}

> <pdid>
PD001014

> <targets>
{Antibiotic,Parasite,STAT}

> <classes>
{teniacide,anthelmintic,Anti-infection,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{4477}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19292

> <plate>
PLATE 009

> <well>
J16

> <supplier_cmpd_name>
Allylthiourea

> <ctcr_id>
6681

> <supplier_cmpd_id>
T0418

> <smiles>
NC(=S)NCC=C

> <pd_targets>
{ALDH1A1,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Leishmania infection","Ethanol oxidation","Leishmania parasite growth and survival","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"nitrification inhibitor"}

> <synonyms>
{N-Allylthiourea,NAllylthiourea,109-57-9,109579,Thiosinamine,1-Allyl-2-thiourea,1Allyl2thiourea,Rhodalline,Tiosinamine,1-Allylthiourea,1Allylthiourea,Aminosin,Thiosinamin,Allylthiocarbamide,Rhodallin,
"Thiourea, 2-propenyl-","Thiourea, 2propenyl",Thiocynamine,"Allyl thiourea",(2-Propenyl)thiourea,(2Propenyl)thiourea,Allylt,T0418,S4017,Allylthiourea}

> <pdid>
PD000187

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1549517}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19293

> <plate>
PLATE 009

> <well>
J17

> <supplier_cmpd_name>
Diosgenin

> <ctcr_id>
3529

> <supplier_cmpd_id>
T2867

> <smiles>
C[C@@H]1CC[C@@]2(OC1)OC3CC4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{steroid}

> <synonyms>
{C27H42O3,512-04-9,512049,Spectrum_000780,Spectrum000780,Spectrum-000780,"Spectrum 000780",SpecPlus_000627,SpecPlus000627,SpecPlus-000627,"SpecPlus 000627",Spectrum2_000218,Spectrum2000218,Spectrum2-0
00218,"Spectrum2 000218",Spectrum3_001251,Spectrum3001251,Spectrum3-001251,"Spectrum3 001251",Spectrum4_001354,Spectrum4001354,Spectrum4-001354,"Spectrum4 001354",Spectrum5_000287,Spectrum5000287,Spec
trum5-000287,"Spectrum5 000287",BSPBio_002782,BSPBio002782,BSPBio-002782,"BSPBio 002782",KBioGR_001907,KBioGR001907,KBioGR-001907,"KBioGR 001907",KBioSS_001260,KBioSS001260,KBioSS-001260,"KBioSS 00126
0",SPECTRUM100318,DivK1c_006723,DivK1c006723,DivK1c-006723,"DivK1c 006723",SPBio_000235,SPBio000235,SPBio-000235,"SPBio 000235",KBio1_001667,KBio1001667,KBio1-001667,"KBio1 001667",KBio2_001260,KBio20
01260,KBio2-001260,"KBio2 001260",KBio2_003828,KBio2003828,KBio2-003828,"KBio2 003828",KBio,T2867,100318,Diosgenin,DIOSGENIN}

> <pdid>
PD002291

> <targets>
{}

> <classes>
{"estrogen; LD50(rat) 4872 mg/kg ip. LD50 (mouse) >8000 mg/kg po",antiinflammatory}

> <pubchem_cids>
{6708723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19294

> <plate>
PLATE 009

> <well>
J18

> <supplier_cmpd_name>
1,4-Naphthoquinone

> <ctcr_id>
3811

> <supplier_cmpd_id>
T7048

> <smiles>
O=C1C=CC(=O)c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4NAPHTHOQUINON,AKOS025243281,"1,4-NAPHTHOQUINONE","1,4NAPHTHOQUINONE",130-15-4,130154,"naphthalene-1,4-dione","naphthalene1,4dione","1,4-Naphthalenedione","1,4Naphthalenedione",p-Naphthoquinone,pNaph
thoquinone,NAPHTHOQUINONE,alpha-Naphthoquinone,alphaNaphthoquinone,"1,4-Naphthylquinone","1,4Naphthylquinone","USAF CY-10","USAF CY10","1,4-Dihydro-1,4-diketonaphthalene","1,4Dihydro1,4diketonaphthale
ne","1,4-Naftochinon","1,4Naftochinon",RCR,T7048,1504240,"1,4-Naphthoquinone"}

> <pdid>
PD001214

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{8530}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  5 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19295

> <plate>
PLATE 009

> <well>
J19

> <supplier_cmpd_name>
Tectochrysin

> <ctcr_id>
12622

> <supplier_cmpd_id>
T3S1775

> <smiles>
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O

> <pd_targets>
{TSHR,MAPT,ABCB1,CYP2C19,NPC1,CYP3A4,CYP2C9}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Transporter,Enzyme,"Family A G protein-coupled receptor","Primary active transporter","Cytochrome P450","Peptide receptor (family A GPCR)","ATP-binding c
assette","Cytochrome P450 family 2","Cytochrome P450 family 3","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 2C19","Cytochrome P450 
3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","ATP-binding cassette transporter family","Cytochrome P450","SLC superfamily of solute carriers","Glycoprotein hormone receptors","ABCB su
bfamily","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","CYP3 family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Transport of small molecules","Infectious disease","Transmission across Chemical Synapses","Abacavir transport and metabolism","Biological oxidations","Plasma li
poprotein assembly",remodeling,"and clearance","Metabolism of lipids","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Abacavir transmembrane transport","Phase
 I - Functionalization of compounds","Plasma lipoprotein clearance","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Activation of NMDA receptors 
and postsynaptic events","Cytochrome P450 - arranged by substrate type","LDL clearance","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Post NM
DA receptor activation events",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthes
is of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tectochrysin,520-28-5,520285,5-Hydroxy-7-methoxyflavone,5Hydroxy7methoxyflavone,5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one,5Hydroxy7methoxy2phenyl4Hchromen4one,Techtochrysin,7-Methoxy-5-hydroxyfla
vone,7Methoxy5hydroxyflavone,5-hydroxy-7-methoxy-2-phenylchromen-4-one,5hydroxy7methoxy2phenylchromen4one,"4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-","4H1Benzopyran4one, 5hydroxy7methoxy2ph
enyl",7-O-METHY,7OMETHY,T3S1775}

> <pdid>
PD087633

> <targets>
{STAT3}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{5281954}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
   11.4876   -2.6320    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4869   -6.7636    0.0000 C   0  0
    8.9876   -2.6320    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  3  0
M  CHG  2   1  -1  16   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19296

> <plate>
PLATE 009

> <well>
J20

> <supplier_cmpd_name>
Selegiline hydrochloride

> <ctcr_id>
3456

> <supplier_cmpd_id>
T5050

> <smiles>
[Cl-].C[C@H](Cc1ccccc1)N(C)CC#C.[H+]

> <pd_targets>
{FTL,KDM4E,MAOA,MAOB,ITGA4,CYP1A2,MAPK1,CYP2B1,ADRA2A,ADRA2B}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Enzyme,"Membrane receptor",Eraser,Oxidoreductase,"Cytochrome P450","Lysine demethylase","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrom
e P450 family 1A","Cytochrome P450 1A1",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","CMGC protein kinase group","
Cytochrome P450 family 2B","Monoamine receptor","CMGC protein kinase MAPK family","Cytochrome P450 2B1","Adrenergic receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catecholamine turnover","Catalytic receptors","Cytochrome P450","1.14.11.- Histone demethylases",Integrins,"CYP1 family","Kinases (EC 2.7.x.x)","G pro
tein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Gene expression (Transcription)","Membrane Trafficking","Biological oxidations","RNA Polymerase II Transcription","trans-Golgi Network Vesicle Budding","Phase
 I - Functionalization of compounds","Generic Transcription Pathway","Golgi Associated Vesicle Biogenesis","Amine Oxidase reactions","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged b
y substrate type","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Aromatic amines can be N-hydroxylated or 
N-dealkylated by CYP1A2","Immune System","Signal Transduction","Innate Immune System","Signaling by GPCR","Toll-like Receptor Cascades","GPCR ligand binding","Toll Like Receptor 5 (TLR5) Cascade","Cla
ss A/1 (Rhodopsin-like receptors)","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","MAP kinase activation",Adrenoceptors,"MAPK targets/ Nuclear events mediated by MAP kin
ases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{"(-)-( R)- N,a-Dimethyl- N-2-propynylphenethylamine hydrochloride","Selegiline hydrochloride",14611-52-0,Eldepryl,Zelapar,"(-)-Deprenyl hydrochloride","l-Deprenyl hydrochloride","Selegiline Hcl","(R)
-N-Methyl-N-(1-phenylpropan-2-yl)prop-2-yn-1-amine hydrochloride",Jumex,UNII-6W731X367Q,"R-(-)-Deprenyl (hydrochloride)","(-)-selegiline hydrochloride","(R)-(-)-Deprenyl hydrochloride",(-)-Phenylisopr
opylmethylpropynylamine,Otrasel,"R-(-)-Deprenyl hydrochloride",6W731X367Q,DSSTox_CID_24584,DSSTox_RID_80331,"Jumex hydrochloride",DSSTox_GSID_44584,"Eldepryl hydrochloride","Zydis selegiline",CHEBI:90
87,"(-)-Deprenil hydrochloride","(-)-E-250 hydrochloride",SMR000449328,"HSDB 7183",FPF1100,SR-01000597928,Plurimen,Seledat,Vivapryl,Xilopar,Ensam,"CCRIS 8571","(R)-(-)-N,alpha-Dimethyl-N-(2-propynyl)p
henethylamine hydrochloride",MFCD00069299,"Eldepryl (TN)",Prestwick_846,"Selegiline hydrochloride (USAN:USP)",E-250,"(-)-(R)-N,alpha-Dimethyl-N-2-propynylphenethylamine hydrochloride","(-)-N,alpha-Dim
ethyl-N-2-propynylbenzeneethanamine hydrochloride",NCGC00016708-01,"(-)-(R)-N,alpha-Dimethyl-N-2-propynylphenethylamine monohydrochloride",CAS-14611-52-0,"R-(-)deprenyl hydrochloride",SCHEMBL41392,MLS
000758294,MLS001423947,MLS002153281,MLS002222269,CHEMBL1200904,DTXSID9044584,HMS1569P05,FPF-1100,"Selegiline hydrochloride (JAN/USP)",Tox21_110572,Tox21_301846,AKOS005166822,"Benzeneethanamine, N,alph
a-dimethyl-N-2-propynyl-, hydrochloride, (R)-",Tox21_110572_1,CCG-100773,KS-5098,NC00023,NC00605,NCGC00024994-06,NCGC00255797-01,AC-18759,HY-14199,D00785,K-4669,611S520,SR-01000597928-1,SR-01000597928
-5,SR-01000597928-6,Q27108267,"R-(-)-Deprenyl hydrochloride, powder, >=98 (HPLC)","UNII-63G7R4955A component IYETZZCWLLUHIJ-UTONKHPSSA-N","Selegiline Hydrochloride 1.0 mg/ml in Methanol (as free base)
","(R)-(-)-N-?-Dimethyl-N-2-propynylbenzeneethanamine hydrochloride","Benzeneethanamine, N,.alpha.-dimethyl-N-2-propynyl-, hydrochloride","Selegiline hydrochloride, European Pharmacopoeia (EP) Referen
ce Standard","N-methyl-N-((1R)-1-methyl-2-phenylethyl)prop-2-yn-1-aminium chloride",SAM002589926,SAM001246969,Prestw-552,CPD000449328}

> <pdid>
PD009583

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57525649,26758,25058197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.8522   -6.6723    0.0000 O   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -0.6067   -6.3311    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  1  0
 15 16  1  6
 16 17  2  3
 17  2  1  0
 17  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19297

> <plate>
PLATE 009

> <well>
J21

> <supplier_cmpd_name>
Helenine

> <ctcr_id>
5270

> <supplier_cmpd_id>
T2896

> <smiles>
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12

> <pd_targets>
{MYB,MURA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{STAT3}

> <broad_moa>
{"apoptosis stimulant","STAT inhibitor"}

> <synonyms>
{helenine,Eupatal,546-43-0,546430,helenin,"Alant camphor","Inula camphor","Elecampane camphor",UNII-M7GSN5Q1M6,UNIIM7GSN5Q1M6,CHEBI:2540,AI3-31147,AI331147,NSC93131,M7GSN5Q1M6,CHEMBL136356,"NSC 93131"
,"Alantic anhydride","EINECS 208-899-3","EINECS 2088993","NSC 302289",Alantcampho,310010,HELENINE}

> <pdid>
PD001968

> <targets>
{}

> <classes>
{antineoplastic,anthelmintic,antibacterial}

> <pubchem_cids>
{72724}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    5.1005   -3.8709    0.0000 C   0  0
    6.1021   -2.7543    0.0000 C   0  0
    7.1043   -1.6371    0.0000 C   0  0
    6.6387   -0.2103    0.0000 N   0  0
    7.6392    0.9050    0.0000 C   0  0  2  0  0  0
    9.1310    0.7482    0.0000 C   0  0
    9.7411    2.1185    0.0000 C   0  0
    8.6268    3.1215    0.0000 C   0  0
    8.6267    4.6215    0.0000 C   0  0
    7.3277    5.3715    0.0000 C   0  0
    6.0287    4.6215    0.0000 C   0  0
    6.0287    3.1215    0.0000 C   0  0
    7.3277    2.3715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19298

> <plate>
PLATE 009

> <well>
J22

> <supplier_cmpd_name>
Rasagiline Mesylate

> <ctcr_id>
7169

> <supplier_cmpd_id>
T6962

> <smiles>
C[S](O)(=O)=O.C#CCN[C@@H]1CCc2ccccc12

> <pd_targets>
{MAOA,MAOB,ACHE,BCHE,BCL2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,Hydrolase,"Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Catecholamine turnover","Acetylcholine turnover","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Metabolism of lipids","Innate Immune System","Phase I - Functionalization of compounds","Phospholipid metabolism","Nucleotide-binding domain","leuc
ine rich repeat containing receptor (NLR) signaling pathways","Amine Oxidase reactions","Glycerophospholipid biosynthesis",Inflammasomes,"Biogenic amines are oxidatively deaminated to aldehydes by MAO
A and MAOB","Synthesis of PC","The NLRP1 inflammasome"}

> <broad_targets>
{BCL2,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{"Rasagiline mesylate",161735-79-1,161735791,Azilect,"Rasagiline mesilate",TVP-1012,TVP1012,"(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate","(R)N(Prop2yn1yl)2,3dihydro1Hinden1am
ine methanesulfonate","Rasagiline (mesylate)","Rasagiline mesylate (USAN)",UNII-LH8C2JI290,UNIILH8C2JI290,MFCD08460604,LH8C2JI290,"TV 1012",NC,S2102,"Rasagiline Mesylate"}

> <pdid>
PD006676

> <targets>
{MAO}

> <classes>
{}

> <pubchem_cids>
{3052775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   10.1943   -2.7559    0.0000 H   0  3
    7.6943   -2.7559    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 N   0  0
   -4.2480   -7.0110    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 16 24  1  0
 24 13  1  0
 24 25  2  0
 25 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19299

> <plate>
PLATE 009

> <well>
K3

> <supplier_cmpd_name>
Perindopril erbumine

> <ctcr_id>
1837

> <supplier_cmpd_id>
T1484L

> <smiles>
[H+].[Cl-].CN[S](=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

> <pd_targets>
{HTR1B,HTR1D,HTR1F,HTR1A,HTR1E}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{"NARATRIPTAN HYDROCHLORIDE",143388-64-1,143388641,Amerge,"Naratriptan HCl",Naramig,GR-85548A,GR85548A,"GR 85548A","Naratriptan (hydrochloride)",UNII-10X8X4P12Z,UNII10X8X4P12Z,"GR-85548A hydrochloride
","GR85548A hydrochloride",10X8X4P12Z,MFCD08141821,DSSTox_CID_28990,DSSToxCID28990,DSSTox-CID-28990,"DSSTox CID 28990",DSSTox_RID_83255,DSSToxRID83255,DSSTox-RID-83255,"DSSTox RID 83255",DSSTox_GSID_4
9064,DSSToxGSID49064,DSSTox-GSID-49064,"DSSTox GSID 49064",CHEBI:,T6602,S1488,S1506,Naratriptan,Naratriptan,"Perindopril Erbumine"}

> <pdid>
PD009622

> <targets>
{"5-HT Receptor",RAAS}

> <classes>
{"Endocrinology & Hormones","Neuronal Signaling"}

> <pubchem_cids>
{60875,25137850}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    4.8036   -3.1167    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0  1  0  0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7801  -10.2224    0.0000 C   0  0
   -3.2086  -11.6093    0.0000 C   0  0
   -5.2670  -10.0244    0.0000 C   0  0
   -4.9237   -7.4471    0.0000 O   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3091   -8.3134    0.0000 C   0  0
    7.0592   -9.6124    0.0000 F   0  0
    4.8091   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
  9 21  1  0
 21 22  2  3
 22  6  1  0
 22 23  1  0
 23  4  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  2  0
 27 34  1  0
 34 35  1  0
 35 24  1  0
  2 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19300

> <plate>
PLATE 009

> <well>
K4

> <supplier_cmpd_name>
Belizatinib

> <ctcr_id>
12624

> <supplier_cmpd_id>
T4257

> <smiles>
O=C(NC1=NC2=CC=C(CN3CCC(C(C)(O)C)CC3)C=C2N1[C@H]4CC[C@@H](C(NC(C)C)=O)CC4)C5=CC=C(F)C=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{"Belizatinib (WHO-DD)","Belizatinib (WHODD)",Belizatinib(TSR-011),Belizatinib(TSR011),"TSR-011 (Belizatinib)","TSR011 (Belizatinib)",Belizatinib,1357920-84-3,1357920843,"Belizatinib (TSR011)",TSR-011
,TSR011,UNII-Z8A6022P3J,UNIIZ8A6022P3J,CHEMBL2172308,Z8A6022P3J,"Belizatinib (INN)","Belizatinib (TSR-011)",SCHEMBL573248,SCHEMBL573249,T4257,T4283,SRI-011381}

> <pdid>
PD086857

> <targets>
{ALK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57345941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
   13.5422   -0.2095    0.0000 Cl  0  0
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4048   -2.9100    0.0000 C   0  0
   -2.9016   -3.0201    0.0000 C   0  0
   -3.7444   -1.7793    0.0000 O   0  0
   -3.5552   -4.3702    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -3.9335    1.5249    0.0000 S   0  0
   -4.8253    2.7310    0.0000 C   0  0
   -3.9538    3.9519    0.0000 C   0  0
   -2.5234    3.5003    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 17  1  0
 27 28  2  0
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19301

> <plate>
PLATE 009

> <well>
K5

> <supplier_cmpd_name>
Temocapril HCl

> <ctcr_id>
7165

> <supplier_cmpd_id>
T6698

> <smiles>
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CS[C@@H](CN(CC(O)=O)C2=O)c3sccc3

> <pd_targets>
{ACE}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Metabolism of Angiotensinogen to Angiotensins"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{110221-44-8,110221448,"110221 44 8","Temocapril HCl",CS-622,CS622,"CS 622","Temocapril (hydrochloride)",UNII-8G820I95VP,UNII8G820I95VP,"UNII 8G820I95VP",8G820I95VP,NCGC00181345-01,NCGC0018134501,"NCG
C00181345 01",Acecol,DSSTox_CID_26914,DSSToxCID26914,DSSTox-CID-26914,"DSSTox CID 26914",DSSTox_RID_82012,DSSToxRID82012,DSSTox-RID-82012,"DSSTox RID 82012",DSSTox_GSID_46914,DSSToxGSID46914,DSSTox-GS
ID-46914,"DSSTox GSID 46914","Acecol (TN)",CAS-110221-44-8,CAS110221448,"CAS 110221 44 8","Temocapril hydr",T6698,S2099}

> <pdid>
PD013810

> <targets>
{RAAS}

> <classes>
{}

> <pubchem_cids>
{443873}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2911    5.2504    0.0000 Cl  0  0
    3.9051    8.2503    0.0000 F   0  0
    3.9050    5.2503    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 N   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   12.9809   -2.9892    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19302

> <plate>
PLATE 009

> <well>
K6

> <supplier_cmpd_name>
Ensartinib

> <ctcr_id>
12625

> <supplier_cmpd_id>
T3550

> <smiles>
c1(cc(c(nn1)N)O[C@H](C)c1c(c(ccc1Cl)F)Cl)C(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)C

> <pd_targets>
{MET,ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Met family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X-396,X396,1365267-27-1,1365267271,X-376,X376,UNII-7DR7JMB8BH,UNII7DR7JMB8BH,7DR7JMB8BH,CHEMBL2376648,GTPL8959,SCHEMBL15131466,BCP07190,EX-A2227,EXA2227,BDBM50432894,NSC800968,s6505,ZINC96258164,CS-6
077,CS6077,DB13104,NSC-800968,"Example 18 (WO2012048259)",HY-16590,HY16590,"X-376; X-396","X376; X396",Q27077191,T3550,Ensartinib}

> <pdid>
PD050064

> <targets>
{ALK,c-Met/HGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56960447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19303

> <plate>
PLATE 009

> <well>
K7

> <supplier_cmpd_name>
Losartan

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215L

> <smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4

> <pd_targets>
{CYP3A4,PDE4A,PDE4B,PDE4C,PDE4D,ADRA1A,ADRA1B,ADRA1D,AGTR1B,AGTR1,AGTR2,AMPC,PDE3A,PDE3B,ACE,ALD,GP6,AGTR1A,ABCB11,ABCC4,SLCO1B3,SLCO1B1,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Adhesion,Transporter,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Protease,"Primary active transporter","Electrochemical transporter"
,"Cytochrome P450 family 3","Phosphodiesterase 4","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Phosphodiesterase 3","Metallo protease","ATP-binding cassette","Cysteine
 protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 3A","Phosphodiesterase 4A","Monoamine receptor","Short peptide receptor (family A GPCR)","Phosphodies
terase 3A","Metallo protease MAE clan","ABCB subfamily","Cysteine protease CA clan","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Cytochr
ome P450 3A4","Adrenergic receptor","Angiotensin receptor","Metallo protease M2 family","Cysteine protease C1A family","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP3 family
","Angiotensin receptors","MA: Metallo (M) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP2 family: drug metabolising subset","M2: Angiotens
in-converting  (ACE and ACE2)"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction",Hemostasis,"Metabolism of lipids","Peptide hormone metabolism","Signaling by GPCR","Platelet activation","signaling and aggregation","Biologi
cal oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of Angiotensinogen to Angiotensins","GPCR ligand binding","GPVI-mediated activation cascade","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metab
olism","Platelet degranulation","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile
 acids and salts",Xenobiotics,"Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{114798-26-4,114798264,"DUP 89",Lortaan,Cozaar,"LOSARTAN POTASSIUM",Hyzaar,UNII-JMS50MPO89,UNIIJMS50MPO89,CHEBI:6541,MK-954,MK954,JMS50MPO89,DTXSID7023227,"DuP 753",MFCD00865831,NCGC00095125-01,NCGC00
09512501,"Losartan (INN:BAN)",DSSTox_CID_3227,DSSToxCID3227,DSSTox-CID-3227,"DSSTox CID 3227",DSSTox_RID_76933,DSSToxRID76933,DSSTox-RID-76933,"DSSTox RID 76933",DSSTox_GSID_23227,DSSToxGSID23227,DSST
ox-GSID-23227,"DSSTox GSID 23227",C22,1504268,Prestw-1433,LOSARTAN,Losartan}

> <pdid>
PD001204

> <targets>
{}

> <classes>
{antihypertensive,"AT1 angiotensin II antagonist"}

> <pubchem_cids>
{3961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
   16.1268    0.6107    0.0000 C   0  0
   15.0251   -0.4073    0.0000 N   0  0
   13.5916    0.0372    0.0000 C   0  0
   13.2604    1.5002    0.0000 O   0  0
   12.4892   -0.9813    0.0000 C   0  0
   12.8230   -2.4437    0.0000 C   0  0
   11.7235   -3.4640    0.0000 C   0  0
   10.2901   -3.0219    0.0000 C   0  0
    9.9563   -1.5595    0.0000 C   0  0
   11.0559   -0.5391    0.0000 C   0  0
   10.7189    0.9234    0.0000 N   0  0
    9.2842    1.3637    0.0000 C   0  0
    8.1881    0.3397    0.0000 N   0  0
    6.7532    0.7768    0.0000 C   0  0
    6.4144    2.2381    0.0000 N   0  0
    7.5104    3.2621    0.0000 C   0  0
    8.9453    2.8250    0.0000 C   0  0
   10.0413    3.8490    0.0000 Cl  0  0
    5.6545   -0.2456    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5248    2.0134    0.0000 N   0  0
   -3.8953    1.3942    0.0000 C   0  0
   -5.1144    2.2683    0.0000 C   0  0
   -4.9670    3.7610    0.0000 N   0  0
   -3.6005    4.3797    0.0000 C   0  0
   -2.3815    3.5057    0.0000 C   0  0
   -6.1849    4.6380    0.0000 C   0  0
   -6.0353    6.1314    0.0000 C   0  0
   -7.2525    7.0079    0.0000 O   0  0
    2.4522    2.0983    0.0000 C   0  0
    3.8856    1.6562    0.0000 C   0  0
    3.4574   -2.2889    0.0000 O   0  0
    4.8916   -2.7284    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 25 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 23 38  1  0
 38 39  2  0
 39 20  1  0
 21 40  1  0
 40 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19304

> <plate>
PLATE 009

> <well>
K8

> <supplier_cmpd_name>
CEP37440

> <ctcr_id>
12626

> <supplier_cmpd_id>
T2655

> <smiles>
CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1c(c2c(C[C@H](CCC2)N2CCN(CC2)CCO)cc1)OC

> <pd_targets>
{ALK,PTK2,INSR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase Fak family","Tyrosine protein kinase InsR family","TKL pr
otein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fak family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Intracellular signaling by second messengers","Leishmania infection","PIP3 activates AKT signaling","Parasite infection","Negative regulation of th
e PI3K/AKT network","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{CEP-37440,CEP37440,1391712-60-9,1391712609,UNII-O3MNS8782H,UNIIO3MNS8782H,O3MNS8782H,CHEMBL3951811,"Alk-fak inhibitor CEP-37440","Alkfak inhibitor CEP37440",GTPL9698,SCHEMBL15269443,EX-A1543,EXA1543,
BDBM50193811,MFCD28009441,NSC781148,NSC800983,ZINC146905479,DB13060,NSC-781148,NSC-800983,SB16849,"compound 2",T2655}

> <pdid>
PD057153

> <targets>
{ALK,FAK}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71721648}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    0.9513   -6.4982    0.0000 Cl  0  0
   -0.0420   -3.3837    0.0000 C   0  0
   -1.1665   -4.3764    0.0000 O   0  0
   -0.3400   -1.9136    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.3028    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5508    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    5.2295   -3.4020    0.0000 C   0  0
    6.3477   -4.4031    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    8.8915   -4.9368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19305

> <plate>
PLATE 009

> <well>
K9

> <supplier_cmpd_name>
Losartan Carboxylic Acid

> <ctcr_id>
12627

> <supplier_cmpd_id>
T3461

> <smiles>
c1(n(c(c(n1)Cl)C(=O)O)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1)CCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{"Losartan carboxylic acid",124750-92-1,124750921,EXP-3174,EXP3174,Exp3174,"EXP 3174",E-3174,E3174,Carboxylosartan,UNII-GD76OCH73X,UNIIGD76OCH73X,CHEBI:74125,CHEMBL907,GD76OCH73X,L-158641,L158641,ACMC
-20mr6h,ACMC20mr6h,SCHEMBL179,"CARBOXYLIC ACID METABOLITE (E-3174)","CARBOXYLIC ACID METABOLITE (E3174)","Losartan Carboxyli",T3461,"Losartan Carboxylic Acid"}

> <pdid>

> <targets>
{"AT1 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{108185}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 N   0  0
   -2.6035    5.9971    0.0000 C   0  0
   -3.9026    5.2472    0.0000 C   0  0
   -5.2017    5.9972    0.0000 C   0  0
   -5.2017    7.4972    0.0000 C   0  0
   -3.9026    8.2472    0.0000 C   0  0
   -3.9027    9.7472    0.0000 O   0  0
   -2.6036    7.4972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19306

> <plate>
PLATE 009

> <well>
K10

> <supplier_cmpd_name>
K 02288

> <ctcr_id>
7932

> <supplier_cmpd_id>
T1914

> <smiles>
COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3

> <pd_targets>
{ACVR1,TGFBR1,ACVR1B,BMPR1A,ACVRL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR1","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Developmental Biology","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NODAL","Signaling by TGFB family members","Signa
ling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","Signaling by BMP","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphorylation Motif Mutants in Cancer"}

> <broad_targets>
{BMP1}

> <broad_moa>
{"bone morphogenic protein inhibitor"}

> <synonyms>
{43198592,1431985-92-0,1431985920,K02288,"K 02288","3-(6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenol","3(6amino5(3,4,5trimethoxyphenyl)pyridin3yl)phenol","3-(6-Amino-5-(3,4,5-Trimethoxyphenyl)
pyridin-3-Yl)phenol","3(6Amino5(3,4,5Trimethoxyphenyl)pyridin3Yl)phenol",K-02288,A3F,CHEMBL1230714,SCHEMBL16026073,AOB4291,SYN5187,BDBM102619,HMS3653M16,K02288a,BCP099,T1914,S7359}

> <pdid>
PD010338

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46173038}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19307

> <plate>
PLATE 009

> <well>
K11

> <supplier_cmpd_name>
Losartan potassium

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215

> <smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4

> <pd_targets>
{CYP3A4,PDE4A,PDE4B,PDE4C,PDE4D,ADRA1A,ADRA1B,ADRA1D,AGTR1B,AGTR1,AGTR2,AMPC,PDE3A,PDE3B,ACE,ALD,GP6,AGTR1A,ABCB11,ABCC4,SLCO1B3,SLCO1B1,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Adhesion,Transporter,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Protease,"Primary active transporter","Electrochemical transporter"
,"Cytochrome P450 family 3","Phosphodiesterase 4","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Phosphodiesterase 3","Metallo protease","ATP-binding cassette","Cysteine
 protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 3A","Phosphodiesterase 4A","Monoamine receptor","Short peptide receptor (family A GPCR)","Phosphodies
terase 3A","Metallo protease MAE clan","ABCB subfamily","Cysteine protease CA clan","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Cytochr
ome P450 3A4","Adrenergic receptor","Angiotensin receptor","Metallo protease M2 family","Cysteine protease C1A family","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP3 family
","Angiotensin receptors","MA: Metallo (M) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP2 family: drug metabolising subset","M2: Angiotens
in-converting  (ACE and ACE2)"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction",Hemostasis,"Metabolism of lipids","Peptide hormone metabolism","Signaling by GPCR","Platelet activation","signaling and aggregation","Biologi
cal oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of Angiotensinogen to Angiotensins","GPCR ligand binding","GPVI-mediated activation cascade","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metab
olism","Platelet degranulation","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile
 acids and salts",Xenobiotics,"Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{114798-26-4,114798264,"DUP 89",Lortaan,Cozaar,"LOSARTAN POTASSIUM",Hyzaar,UNII-JMS50MPO89,UNIIJMS50MPO89,CHEBI:6541,MK-954,MK954,JMS50MPO89,DTXSID7023227,"DuP 753",MFCD00865831,NCGC00095125-01,NCGC00
09512501,"Losartan (INN:BAN)",DSSTox_CID_3227,DSSToxCID3227,DSSTox-CID-3227,"DSSTox CID 3227",DSSTox_RID_76933,DSSToxRID76933,DSSTox-RID-76933,"DSSTox RID 76933",DSSTox_GSID_23227,DSSToxGSID23227,DSST
ox-GSID-23227,"DSSTox GSID 23227",C22,1504268,Prestw-1433,LOSARTAN,Losartan}

> <pdid>
PD001204

> <targets>
{}

> <classes>
{antihypertensive,"AT1 angiotensin II antagonist"}

> <pubchem_cids>
{3961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
   14.6983    2.6997    0.0000 C   0  0
   13.2297    2.3946    0.0000 C   0  0
   12.7595    0.9701    0.0000 N   0  0
   13.7582   -0.1492    0.0000 C   0  0
   15.2268    0.1559    0.0000 C   0  0
   15.6969    1.5804    0.0000 N   0  0
   11.2906    0.6625    0.0000 C   0  0
   10.2903    1.7803    0.0000 C   0  0
    8.8221    1.4728    0.0000 C   0  0
    8.3542    0.0476    0.0000 C   0  0
    9.3546   -1.0701    0.0000 C   0  0
   10.8228   -0.7626    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 N   0  0
    3.9504   -0.8818    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 N   0  0
    4.9525   -1.9980    0.0000 N   0  0
    6.4202   -1.6882    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 13  2  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 22  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19308

> <plate>
PLATE 009

> <well>
K12

> <supplier_cmpd_name>
LDN212854

> <ctcr_id>
7926

> <supplier_cmpd_id>
T1900

> <smiles>
C1CN(CCN1)c2ccc(cc2)c3cnc4c(cnn4c3)c5cccc6ncccc56

> <pd_targets>
{KDR,ACVRL1,PRKAB1,TGFBR2,BMPR1A,BMPR2,TGFBR1,ACVR1B,ACVR1,BMPR1B,BMP4}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Protein kinase regulatory subunit","Metallo protease","TK protein kinase group","TKL protein kinase group","Metallo protease MAM clan","Tyrosine protein kinas
e VEGFR family","TKL protein kinase STKR family","Metallo protease M12A subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","CAMK-like (CA
MKL) family","Receptor tyrosine kinases (RTKs)","Receptor serine/threonine kinase (RSTK) family","AMPK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I rece
ptor serine/threonine kinases","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Developmental Biology","Extracellular matrix organization","Signaling by Receptor Tyrosine Kinases","Signaling by TGFB family members"
,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NODAL","Elastic fibre formation","Signaling by VEGF","Signaling by B
MP","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","Molecules associated with elastic fibres","VEGFA-VEGFR2 Pathway","Transcripti
onal Regulation by TP53","Loss of Function of SMAD2/3 in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Regulation of TP5
3 Activity through Phosphorylation"}

> <broad_targets>
{ACVR1,BMPR1A}

> <broad_moa>
{"bone morphogenic protein inhibitor"}

> <synonyms>
{DN21285,LDN-212854,LDN212854,1432597-26-6,1432597266,"5-(6-(4-(piperazin-1-yl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline","5(6(4(piperazin1yl)phenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline","5-(6-(4
-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline","5(6(4(1Piperazinyl)phenyl)pyrazolo(1,5a)pyrimidin3yl)quinoline","BMP Inhibitor III",5-(6-(4-piperazin-1-ylphenyl)pyrazolo(1,5(6(4pipera
zin1ylphenyl)pyrazolo(1,5-a),5a),T1900,S7147}

> <pdid>
PD010596

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60182388}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    0.1769  -10.9022    0.0000 C   0  0
    1.1786   -9.7856    0.0000 N   0  0
    2.6463  -10.0952    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    2.6023    2.9968    0.0000 C   0  0
    3.9037    3.7427    0.0000 C   0  0
    5.2005    2.9887    0.0000 C   0  0
    5.1958    1.4887    0.0000 C   0  0
    3.8944    0.7427    0.0000 C   0  0
    2.5977    1.4967    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 12  2  0
 15 18  1  1
 18 19  1  0
 18 20  2  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
  7 36  1  0
 36 37  2  0
 37  4  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19309

> <plate>
PLATE 009

> <well>
K13

> <supplier_cmpd_name>
PD123319

> <ctcr_id>
7351

> <supplier_cmpd_id>
T6067

> <smiles>
CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5)cc1C

> <pd_targets>
{KDM4E,CYP2C9,AGTR2,AGTR1,AGTR1B,ALDH1A1,KMT2A,MEN1,CYP3A4,CYP2C19,CYP1A2,FFP,ALOX15,CYP2D6,HSD17B10}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor",Eraser,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Reader,Protease,Transferase,"Lysine demethylase","Cytochrome P450 famil
y 2","Peptide receptor (family A GPCR)",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrome P450 family 2C","Short peptide rec
eptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 2C9","Angiotensin receptor","Cysteine protease C
1A family","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Angiote
nsin receptors","CYP3 family","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","GPCR ligand
 binding","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Etha
nol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","CYP2E1 rea
ctions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{AGTR2}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{PD123319,"PD 123319",PD-123319,130663-39-7,130663397,CHEBI:61014,C31H32N4O3,CHEMBL157946,136676-91-0,136676910,"Epitope ID:140138",GTPL597,SCHEMBL668525,CHEMBL321820,BCP08027,EX-A2290,EXA2290,2633AH,
BDBM50282396,s7098,ZINC22015557,CCG-269765,CCG269765,CS-1548,CS1548,QC-5343,QC5343,SB16509,AC-33098,AC33098,S7098}

> <pdid>
PD010623

> <targets>
{RAAS}

> <classes>
{}

> <pubchem_cids>
{5311345}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.1130   -0.0905    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.5989   -0.0002    0.0000 C   0  0
    1.3015    2.2494    0.0000 C   0  0
    1.3019    0.7494    0.0000 N   0  0
    2.6012   -0.0002    0.0000 C   0  0
    0.0022    2.9989    0.0000 N   0  0
    6.6257    0.4635    0.0000 C   0  0
    7.5074   -0.7500    0.0000 N   0  0
    6.6257   -1.9635    0.0000 N   0  0
    9.0074   -0.7500    0.0000 C   0  0
    7.0884    1.8885    0.0000 C   0  0
    7.5517    3.3152    0.0000 N   0  0
   -3.8971    0.7500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  6
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 20 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 12  2  0
 25 27  1  0
 24 28  1  0
 28 29  3  0
  3 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19310

> <plate>
PLATE 009

> <well>
K14

> <supplier_cmpd_name>
Lorlatinib

> <ctcr_id>
11907

> <supplier_cmpd_id>
T3061

> <smiles>
c1cc(cc2c1C(=O)N(C)Cc1c(c3cc(O[C@@H]2C)c(nc3)N)c(n(n1)C)C#N)F

> <pd_targets>
{LTK,FES,ALK,PTK2B,FRK,NTRK2,TNK2,NTRK1,NTRK3,FER,ROS1,PTK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","Tyrosin
e protein kinase Fak family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Sev family","TKL protein kinase STK
R Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fer family","Fak family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Nervous system development","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by R
eceptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by SCF-KIT","Leishmania infection","Semaphorin
 interactions","Interleukin-2 family signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Parasite infection","CRMPs in Sema3A signaling","Interleukin-2 signaling","Re
gulation of PTEN stability and activity","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Leishmania phagocytosis","NGF-independant TRKA activation","Prolong
ed ERK activation events","FCGR3A-mediated phagocytosis","ARMS-mediated activation"}

> <broad_targets>
{ALK,FES,ROS1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{2641AH,Lorlatinib,1454846-35-5,1454846355,PF-06463922,PF06463922,Loratinib,Lorbrena,UNII-OSP71S83EU,UNIIOSP71S83EU,"PF 06463922",OSP71S83EU,CHEMBL3286830,C21H19FN6O2,"Lorlatinib (PF-06463922)","Lorla
tinib (PF06463922)","1454846-35-5 (free base)","1454846355 (free base)",MFCD28144520,lorlatinibum,Lorviqua,PF-,PF,T3061}

> <pdid>
PD013003

> <targets>
{ALK,"ALK (L1196M)",ROS1,"LTK (TYK1)",Apoptosis,ROS}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71731823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -5.2010   -2.9978    0.0000 O   0  0
   -6.4964   -0.7459    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -6.4957    0.7553    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -9.0896    5.2570    0.0000 C   0  0
   -9.0896    3.7570    0.0000 C   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8922    3.7520    0.0000 C   0  0
   -3.8875    5.2521    0.0000 C   0  0
   -2.5861    5.9980    0.0000 C   0  0
   -1.2894    5.2440    0.0000 C   0  0
   -1.2941    3.7440    0.0000 C   0  0
   -2.5954    2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  1
 21 22  1  0
 21 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19311

> <plate>
PLATE 009

> <well>
K15

> <supplier_cmpd_name>
EMA401

> <ctcr_id>
12628

> <supplier_cmpd_id>
T4431

> <smiles>
COc1ccc2CN([C@@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1

> <pd_targets>
{AGTR2,AGTR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{Olodanrigan,EMA401,1316755-16-4,1316755164,"PD-126055 free acid","PD126055 free acid",EMA-401,"Olodanrigan free acid",UNII-P0FN522VTO,UNIIP0FN522VTO,P0FN522VTO,CHEMBL34124,PD-126055,PD126055,"1316755
-16-4 (free acid)","1316755164 (free acid)",Olodanrigan(EMA401),"EMA401; Olodanrigan","Olodanrigan (WHO-DD)","Olodanrigan (WHODD)","(S)-enantiomer of EM","(S)enantiomer of EM",T4431}

> <pdid>
PD046899

> <targets>
{angiotensin II receptor,Angiotensin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{9937291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0156    5.9927    0.0000 N   0  0
   -1.3117    5.2360    0.0000 C   0  0
   -2.6160    5.9769    0.0000 C   0  0
   -2.6295    7.4777    0.0000 O   0  0
   -3.9348    8.2168    0.0000 C   0  0
   -3.9098    5.2179    0.0000 C   0  0
   -3.8994    3.7180    0.0000 C   0  0
   -2.5952    2.9770    0.0000 C   0  0
   -1.3014    3.7360    0.0000 C   0  0
   -5.1939    2.9586    0.0000 N   0  0
   -6.4993    3.6975    0.0000 C   0  0
   -7.7919    2.9365    0.0000 C   0  0
   -7.7792    1.4365    0.0000 N   0  0
   -6.4738    0.6976    0.0000 C   0  0
   -5.1812    1.4586    0.0000 C   0  0
   -9.0709    0.6724    0.0000 C   0  0
   -9.0560   -0.8275    0.0000 O   0  0
  -10.3776    1.4090    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2597    0.0000 O   0  0
   -7.7931   -3.0141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  2  0
 30  6  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19312

> <plate>
PLATE 009

> <well>
K16

> <supplier_cmpd_name>
KRCA-0008

> <ctcr_id>
12629

> <supplier_cmpd_id>
T2641

> <smiles>
COc1c(Nc2ncc(Cl)c(Nc3c(OC)cc(cc3)N3CCN(CC3)C(=O)C)n2)ccc(c1)N1CCN(CC1)C(=O)C

> <pd_targets>
{ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK inihibitor"}

> <synonyms>
{RCA000,KRCA-0008,KRCA0008,1472795-20-2,1472795202,"KRCA 0008",C30H37ClN8O4,CHEMBL3941724,SCHEMBL16769540,AOB2894,BDBM193425,BCP16229,EX-A2236,EXA2236,3767AH,ZINC98052704,AKOS024458493,CS-3341,CS3341,
NCGC00379254-03,NCGC0037925403,AK547420,BS-15807,BS15807,HY-12331,HY12331,"US9199944, 7",T2641}

> <pdid>
PD012987

> <targets>
{ACK,ALK,Ack1}

> <classes>
{Angiogenesis,Neuroscience,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72547474}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    8.1022   -2.6071    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    5.8533   -1.3039    0.0000 C   0  0
    5.1047   -0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 C   0  0
   10.0628    2.7496    0.0000 C   0  0
   11.5315    3.0543    0.0000 C   0  0
   12.0019    4.4786    0.0000 C   0  0
   11.0037    5.5982    0.0000 C   0  0
    9.5349    5.2935    0.0000 C   0  0
    8.5385    6.4158    0.0000 C   0  0
    9.0110    7.8394    0.0000 O   0  0
    7.0692    6.1137    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  7  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19313

> <plate>
PLATE 009

> <well>
K17

> <supplier_cmpd_name>
BIBS 39

> <ctcr_id>
12630

> <supplier_cmpd_id>
T3178

> <smiles>
CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2)NC(=O)NC1CCCCC1

> <pd_targets>
{AGTR1,AGTR1B,AGTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bibs 39",133085-33-3,133085333,Bibs-39,Bibs39,BIBS39,UNII-NV95PEF62M,UNIINV95PEF62M,NV95PEF62M,CHEMBL130896,SCHEMBL6567316,DTXSID60157943,BCP17735,BDBM50035429,MFCD29924788,ZINC11687040,AKOS03052641
1,CS-5552,CS5552,HY-19732,HY19732,FT-0700165,FT0700165,A14154,T3178,"BIBS 39"}

> <pdid>
PD056464

> <targets>
{"AT2 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{131590}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.2954    5.2529    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 C   0  0
   -2.6035    5.9971    0.0000 C   0  0
   -3.9026    5.2472    0.0000 C   0  0
   -5.2017    5.9972    0.0000 C   0  0
   -5.2017    7.4972    0.0000 C   0  0
   -3.9026    8.2472    0.0000 C   0  0
   -2.6036    7.4972    0.0000 C   0  0
   -6.5014    8.2475    0.0000 N   0  0
   -7.8017    7.4997    0.0000 C   0  0
   -9.0996    8.2517    0.0000 C   0  0
   -9.0972    9.7517    0.0000 N   0  0
   -7.7969   10.4997    0.0000 C   0  0
   -6.4991    9.7476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19314

> <plate>
PLATE 009

> <well>
K18

> <supplier_cmpd_name>
LDN-214117

> <ctcr_id>
11905

> <supplier_cmpd_id>
T1944

> <smiles>
COc1cc(cc(OC)c1OC)-c1cc(cnc1C)-c1ccc(cc1)N1CCNCC1

> <pd_targets>
{ACVR1,BMPR1A,TGFBR1,ACVRL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR1","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by TGFB family members","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by BMP","Signaling by TGF-beta Receptor 
Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphorylation Motif Mutants in Cancer"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DN21411,LDN-214117,LDN214117,1627503-67-6,1627503676,"1-(4-(6-Methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenyl)piperazine","1(4(6Methyl5(3,4,5trimethoxyphenyl)pyridin3yl)phenyl)piperazine",CHEMBL
3341789,"1-(4-(6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl)phenyl)piperazine","1(4(6methyl5(3,4,5trimethoxyphenyl)pyridin3yl)phenyl)piperazine",Piperazine,1-(4-(6-methyl-5-(3,1(4(6methyl5(3,4,5-tr
imethoxyp,5trimethoxyp,T1944}

> <pdid>
PD012399

> <targets>
{TGF-beta/Smad,ALK2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{91754554}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    1.2941   -3.7520    0.0000 C   0  0  1  0  0  0
   -0.0052   -3.0008    0.0000 C   0  0
   -0.0052   -2.0008    0.0000 C   0  0
   -1.3045   -3.7503    0.0000 C   0  0
    1.2939   -5.2529    0.0000 C   0  0
   -0.0054   -6.0024    0.0000 O   0  0
    2.5924   -6.0038    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 26  7  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19315

> <plate>
PLATE 009

> <well>
K19

> <supplier_cmpd_name>
Valsartan

> <ctcr_id>
6139

> <supplier_cmpd_id>
T6716

> <smiles>
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{valsartan,137862-53-4,137862534,Diovan,Tareg,"CGP 48933",Provas,CGP-48933,CGP48933,Exforge,UNII-80M03YXJ7I,UNII80M03YXJ7I,MFCD00865840,N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine,N(p(o1
HTetrazol5ylphenyl)benzyl)NvalerylLvaline,CHEMBL1069,80M03YXJ7I,CHEBI:9927,137863-60-6,137863606,Kalpress,Miten,Nisis,Vals,(S)-N-valeryl-N,(S)NvalerylN,SAM001246581,1505209,CPD000466318,VALSARTAN}

> <pdid>
PD013554

> <targets>
{}

> <classes>
{antihypertensive,"Angiotensin II inhibitor"}

> <pubchem_cids>
{60846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    7.7858   -9.1806    0.0000 N   0  0
    6.3110   -8.9071    0.0000 C   0  0
    5.3370  -10.0479    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19316

> <plate>
PLATE 009

> <well>
K20

> <supplier_cmpd_name>
SB 431542

> <ctcr_id>
284

> <supplier_cmpd_id>
T1726

> <smiles>
NC(=O)c1ccc(cc1)c2[nH]c(c3ccccn3)c(n2)c4ccc5OCOc5c4

> <pd_targets>
{CYP1A2,TGFBR1,RIPK2,ALDH1A1,ACVR1B,CSNK1E,PRKD3,CYP2C19,IMPA1,CYP2D6,MAPK14,CYP3A4,CSNK1D,CSNK1A1L,MAPK1,KDM4E,LEF,MAPT,HPGD,HSD17B10,CSNK1A1,RPS6KA1,TGFBR2,ACVR1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Kinase,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","Cytoc
hrome P450 family 3","Lysine demethylase","Metallo protease","Cytochrome P450 family 1A","TKL protein kinase group","CK1 protein kinase group","CAMK protein kinase group","Cytochrome P450 family 2C","
Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Metallo protease MAE clan","AGC protein kinase group","Cytochrome P450 1A1","TKL protein
 kinase STKR family","TKL protein kinase RIPK family","CK1 protein kinase CK1 family","CAMK protein kinase PKD family","Cytochrome P450 2C19","Cytochrome P450 2D6","CMGC protein kinase MAPK family","C
ytochrome P450 3A4","Metallo protease M34 family","AGC protein kinase RSK family","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase p38 subfamily","CK1 protein kinase CK1-a","CMGC protei
n kinase ERK1","AGC protein kinase RSK subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase STKR1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","Kinases (EC 2.7.x.x)","Inositol phosphate turnover","Chromatin modifying enzymes","Eicosanoid turnover","CYP1 family","Receptor kinases","CK
1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","CYP2 family: drug metabolising subset","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family
","1.14.11.- Histone demethylases","Prostaglandin synthases","AGC: Containing PKA",PKG,"PKC families","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Protein kinase D (PKD) family","Mitoge
n-activated protein kinases (MAP kinases)","RSK family","Receptor serine/threonine kinase (RSTK) family","Receptor interacting protein kinase (RIPK) family","p38 subfamily","ERK subfamily","RSK subfam
ily","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Developmental Biology","Cell Cycle","Neuronal System","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","I
nnate Immune System","Signaling by NODAL",Mitotic,"Metabolism of lipids","Inositol phosphate metabolism","Infectious disease","Transmission across Chemical Synapses","Metabolism of amino acids and der
ivatives","Phase I - Functionalization of compounds","Signaling by TGF-beta Receptor Complex in Cancer","Toll-like Receptor Cascades","Regulation of signaling by NODAL","Mitotic G2-G2/M phases","Sphin
golipid metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Neurotransmitter receptors and 
postsynaptic signal transmission","Branched-chain amino acid catabolism","Signaling by WNT in cancer","Cytochrome P450 - arranged by substrate type","Loss of Function of SMAD2/3 in Cancer","Toll Like 
Receptor 5 (TLR5) Cascade","Ethanol oxidation","G2/M Transition","Sphingolipid de novo biosynthesis","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Activation of NMDA rece
ptors and postsynaptic events","Signaling by AMER1 mutants",Xenobiotics,"SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88 cascade initiated on plasma membrane","Centrosome maturation","Biosynth
esis of maresins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Truncations of AMER1 destabilize the destruction complex","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","MAP kinase activation","Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation o
f AMPK downstream of NMDARs","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family 
of transcription factors","ERK/MAPK targets","CREB phosphorylation","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{301836-41-9,301836419,SB-431542,SB431542,"SB 431542","4-(4-(benzo(d)(1,3)dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide","4(4(benzo(d)(1,3)dioxol5yl)5(pyridin2yl)1Himidazol2yl)benzamide",UN
II-E1557V1V0N,UNIIE1557V1V0N,"4-(4-(1,3-BENZODIOXOL-5-YL)-5-(2-PYRIDINYL)-1H-IMIDAZOL-2-YL)BENZAMIDE","4(4(1,3BENZODIOXOL5YL)5(2PYRIDINYL)1HIMIDAZOL2YL)BENZAMIDE","SB 431542 hydrate",CHEMBL440084,T172
6,S1067,1614}

> <pdid>
PD003368

> <targets>
{TGF-beta,"TGF-beta Inhibitors",TGFbR1}

> <classes>
{}

> <pubchem_cids>
{4521392}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    0.5586   -5.1668    0.0000 C   0  0
    1.1640   -3.7944    0.0000 C   0  0
    0.2783   -2.5827    0.0000 C   0  0
    0.8840   -1.2095    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.5043    0.0000    0.0000 N   0  0
   -1.9556    1.4291    0.0000 C   0  0
   -2.4219    2.8581    0.0000 C   0  0
   -3.9262    2.8581    0.0000 C   0  0
   -4.3925    1.4291    0.0000 C   0  0
   -3.1740    0.5415    0.0000 C   0  0
   -0.7521    2.3016    0.0000 C   0  0
   -0.7521    3.8016    0.0000 O   0  0
    0.4513    1.4291    0.0000 N   0  0
    1.8744    1.8982    0.0000 C   0  0
    2.9947    0.8995    0.0000 C   0  0
    4.4200    1.3670    0.0000 C   0  0
    5.5376    0.3665    0.0000 C   0  0
    5.2299   -1.1016    0.0000 C   0  0
    3.8047   -1.5692    0.0000 C   0  0
    2.6871   -0.5687    0.0000 C   0  0
    6.3481   -2.1025    0.0000 C   0  0
    6.0382   -3.5703    0.0000 C   0  0
    7.1542   -4.5725    0.0000 C   0  0
    8.5802   -4.1071    0.0000 C   0  0
    8.8902   -2.6395    0.0000 C   0  0
    7.7742   -1.6372    0.0000 C   0  0
    8.0843   -0.1689    0.0000 C   0  0
    7.0764    0.9248    0.0000 N   0  0
    7.8268    2.2236    0.0000 N   0  0
    9.2939    1.9113    0.0000 N   0  0
    9.4503    0.4195    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19317

> <plate>
PLATE 009

> <well>
K21

> <supplier_cmpd_name>
Irbesartan

> <ctcr_id>
11115

> <supplier_cmpd_id>
T1615

> <smiles>
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1,JUN,SLC10A1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{irbesartan,138402-11-6,138402116,Avapro,Aprovel,Karvea,SR-47436,SR47436,BMS-186295,BMS186295,"BMS 186295","SR 47436","Irbesartan free base",UNII-J0E2756Z7N,UNIIJ0E2756Z7N,CHEMBL1513,CHEBI:5959,J0E275
6Z7N,"138402-11-6 (free base)","138402116 (free base)",MFCD00864464,NCGC00095122-01,NCGC0009512201,DSSTox_CID_3169,DSSToxCID3169,DSSTox-CID-3169,"DSSTox CID 3169",DSSTox_RID_7,DSSToxRID7,DSSTox-RID-7,
"DSSTox RID 7",T1615,Irbesartan}

> <pdid>

> <targets>
{"AT1 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    4.6488   -0.7550    0.0000 O   0  0
    3.7948   -1.9882    0.0000 C   0  0
    4.4323   -3.3409    0.0000 C   0  0
    5.4442   -2.2720    0.0000 C   0  0
    5.7243   -3.6748    0.0000 C   0  0
    2.8202   -3.2910    0.0000 C   0  0
    3.1750   -4.6839    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.3525   -5.0284    0.0000 C   0  0
    2.7884   -6.4183    0.0000 N   0  0
    1.3063   -6.2946    0.0000 C   0  0
    0.0066   -7.0449    0.0000 C   0  0
   -1.2925   -6.2949    0.0000 C   0  0
   -2.5915   -7.0449    0.0000 C   0  0
   -2.5915   -8.5449    0.0000 C   0  0
   -3.7058   -9.5479    0.0000 O   0  0
   -3.0957  -10.9182    0.0000 C   0  0
   -1.6039  -10.7614    0.0000 O   0  0
   -1.2924   -9.2949    0.0000 C   0  0
    0.0066   -8.5449    0.0000 C   0  0
    0.9316   -4.8552    0.0000 C   0  0
   -0.1880   -3.8559    0.0000 C   0  0
   -1.6401   -4.2107    0.0000 N   0  0
   -2.6763   -3.1262    0.0000 C   0  0
   -4.1336   -3.4813    0.0000 C   0  0
   -2.2552   -1.6865    0.0000 C   0  0
   -0.7978   -1.3314    0.0000 C   0  0
    0.2384   -2.4159    0.0000 C   0  0
    2.2050   -4.0624    0.0000 N   0  0
    5.4067   -6.1006    0.0000 C   0  0
    5.3362   -4.9293    0.0000 C   0  0
    2.2999   -1.8647    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 18  1  0
 19 20  2  3
 20 12  1  0
 11 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  2  3
 28 22  1  0
 21 29  1  0
 29  9  1  0
  8 30  1  0
 30 31  1  0
 31  3  1  0
  2 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19318

> <plate>
PLATE 009

> <well>
K22

> <supplier_cmpd_name>
SM 16

> <ctcr_id>
12631

> <supplier_cmpd_id>
T4975

> <smiles>
O=C(C1(CC2)CCC2(C3=NC(C4=CC=C(OCO5)C5=C4)=C(C6=NC(C)=CC=C6)N3)CC1)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SM16,"SM 16",614749-78-9,614749789,SCHEMBL376161,BCP30149,EX-A2801,EXA2801,"SM-16; SM 16","SM16; SM 16",AC-31419,AC31419,BS-17206,BS17206,HY-111482,HY111482,AK00783515,CS-0042167,CS0042167,T4975}

> <pdid>
PD102338

> <targets>
{ALK4,ALK5,TGF-² Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,TGF-beta/Smad}

> <pubchem_cids>
{10387982}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -3.8109  -11.3760    0.0000 C   0  0
   -2.3446  -11.6924    0.0000 C   0  0
   -1.8859  -13.1205    0.0000 O   0  0
   -1.3373  -10.5798    0.0000 O   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -3.2625   -8.8345    0.0000 C   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.7668   -4.3843    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0  2  0  0  0
    2.5479   -4.4130    0.0000 O   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 15 12  1  6
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 21  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 15  1  0
 39 19  1  0
 39 40  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19319

> <plate>
PLATE 009

> <well>
L3

> <supplier_cmpd_name>
Cucurbitacin B

> <ctcr_id>
5521

> <supplier_cmpd_id>
T3404

> <smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cucurbitacin B",6199-67-3,6199673,"Datisca principle B","Datiscn Principle B","1,2-Dihydro-alpha-elaterin","1,2Dihydroalphaelaterin",UNII-0115W5MABF,UNII0115W5MABF,0115W5MABF,CHEBI:3941,"CUCURBITACI
N R - DATISCA PRINCIPLE B","CUCURBITACIN R  DATISCA PRINCIPLE B",NSC49451,Cucurbitacin-B,CucurbitacinB,"Cucurbitacin B hydrate","Cucurbitacine (B)","NSC 49451","CUCURBITACIN B"}

> <pdid>
PD011564

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Integrin}

> <classes>
{Apoptosis,Autophagy,Cytoskeleton,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281316}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19320

> <plate>
PLATE 009

> <well>
L4

> <supplier_cmpd_name>
Linezolid

> <ctcr_id>
3583

> <supplier_cmpd_id>
T0391

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2

> <pd_targets>
{SKA,MAOA,LMNA,SDHA,MAOB,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","P
yruvate metabolism and Citric Acid (TCA) cycle","Fatty acid metabolism","Amine Oxidase reactions","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Arachidonic acid metabolism","Biogen
ic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{linezolid,165800-03-3,165800033,Zyvox,Zyvoxid,PNU-100766,PNU100766,U-100766,U100766,Zyvoxam,"PNU 100766","U 100766",C16H20FN3O4,UNII-ISQ9I6J12J,UNIIISQ9I6J12J,CHEMBL126,ISQ9I6J12J,CHEBI:63607,"Linezo
lid, 98",MFCD00937825,"U-100,766","U100,766",ZLD,Zivoxid,Zyvoxa,SMR000466335,"Zyvox (TN)","HSDB 7478",T0391,SAM001246624,Prestw-1429,Linezolid,CPD000466335}

> <pdid>
PD001291

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441401}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19321

> <plate>
PLATE 009

> <well>
L5

> <supplier_cmpd_name>
2-NP

> <ctcr_id>
11516

> <supplier_cmpd_id>
T2168

> <smiles>
Oc1ccccc1c1ccc2cccnc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N,"2-(1,8-Naphthyridin-2-yl)phenol","2(1,8Naphthyridin2yl)phenol",65182-56-1,65182561,"Phenol,2-(1,8-naphthyridin-2-yl)-","Phenol,2(1,8naphthyridin2yl)","(6Z)-6-(1H-1,8-naphthyridin-2-ylidene)cyclohe
xa-2,4-dien-1-one","(6Z)6(1H1,8naphthyridin2ylidene)cyclohexa2,4dien1one",Peakdale1_000318,Peakdale1000318,Peakdale1-000318,"Peakdale1 000318",4-CHLOROPHENYLSULFOXIDE,4CHLOROPHENYLSULFOXIDE,SCHEMBL197
7339,HMS518O10,DTXSID00425411,6-(1H-1,6(1H1,8-naphthyridin,8naphthyridin,T2168,2-NP}

> <pdid>
PD040650

> <targets>
{STAT1}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{2761113}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   16.7016   -0.7502    0.0000 H   0  3
   14.2016   -0.7502    0.0000 Cl  0  5
    7.8029   -2.9887    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.7009   -2.2315    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  3  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19322

> <plate>
PLATE 009

> <well>
L6

> <supplier_cmpd_name>
Clorgyline hydrochloride

> <ctcr_id>
3971

> <supplier_cmpd_id>
T1117

> <smiles>
[H+].[Cl-].CN(CCCOc1ccc(Cl)cc1Cl)CC#C

> <pd_targets>
{MAOB,MAOA,HTR2C,NPC1,THPO,CYP2D6,HIF1A,TSHR,CYP2C19,CYP2B1,CYP3A4,SIGMAR1,CHRM1,RAB9A,ALDH1A1,CYP1A2,RORC,LEF,HPGD,AMPC,FTL,MAPT,KMT2A,NFO,KDM4E,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Unclassified protein","Transcription factor","Other cytosolic protein","Epigenetic regulator",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome 
P450",Hydrolase,"Nuclear receptor",Protease,Reader,Eraser,Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cyt
ochrome P450 family 1","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Lysine demethylase","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Glycohormone recept
or","Cytochrome P450 family 2C","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji 
domain-containing","CMGC protein kinase group","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2B1","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 1
A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Catecholamine turnover","G protein-coupled receptors","SLC superfamily of solute carriers","Cytochrome P450","Sigma receptors","Nuclear hormone
 receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","SLC65 NPC-type cholesterol transporters","CYP2 family: drug metabolising subset"
,"Glycoprotein hormone receptors","CYP3 family","Acetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Prostaglandin synthases","2.1.1.43 Histone methyltransferases 
(HMTs)","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Transport of small molecules",Hemostasis,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Vesicle-mediated transport","Neuronal Sy
stem","Immune System","Biological oxidations","Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Cellular responses to stre
ss","Infectious disease","Metabolism of lipids","Signaling by Rho GTPases","RNA Polymerase II Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Innate Immune System","Phas
e I - Functionalization of compounds","GPCR ligand binding","Plasma lipoprotein clearance","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Leishmania infection","Biosynthesis o
f specialized proresolving mediators (SPMs)","SARS-CoV Infections","Rho GTPase cycle","Generic Transcription Pathway","Uptake and actions of bacterial toxins","trans-Golgi Network Vesicle Budding","Ne
urotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","LDL clearance","Cytochrome P450 - arrange
d by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Potential therapeutics for
 SARS","RHOBTB GTPase Cycle","Ethanol oxidation","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and p
ostsynaptic events","Transcriptional regulation by RUNX1","Toll Like Receptor 5 (TLR5) Cascade","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Amine ligand-binding recepto
rs",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesi
s of D-series resolvins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","Se
rotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydro
xylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAOA}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS026750027,"CLORGYLINE HYDROCHLORIDE",17780-75-5,17780755,"CLORGILINE HYDROCHLORIDE","Clorgyline HCl","N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride","NMethylNpropargyl3(2,
4dichlorophenoxy)propylamine hydrochloride",UNII-H38V165133,UNIIH38V165133,N-(3-(2,N(3(2,4-dichlorophenoxy)propyl)-N-methylp,4dichlorophenoxy)propyl)Nmethylp,T1117,Prestw-344,"Clorgyline hydrochloride
"}

> <pdid>
PD006555

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{92039988,28767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19323

> <plate>
PLATE 009

> <well>
L7

> <supplier_cmpd_name>
Napabucasin

> <ctcr_id>
11531

> <supplier_cmpd_id>
T3218

> <smiles>
CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"STAT inhibitor"}

> <synonyms>
{Napabucasin,83280-65-3,83280653,BBI608,"2-acetylnaphtho(2,3-b)furan-4,9-dione","2acetylnaphtho(2,3b)furan4,9dione","2-Acetylfuro-1,4-naphthoquinone","2Acetylfuro1,4naphthoquinone",BBI-608,"2-acetylbe
nzo(f)(1)benzofuran-4,9-dione","2acetylbenzo(f)(1)benzofuran4,9dione",UNII-Z1HHM49K7O,UNIIZ1HHM49K7O,"BBI 608",2-Acetylfuranonaphthoquinone,2Acetylfuranonaphthoquinone,Z1HHM49K7O,2-Acetyl-4H,2Acetyl4H
,9H-naphtho,9Hnaphtho,T3218}

> <pdid>
PD012666

> <targets>
{STAT3,STAT}

> <classes>
{JAK/STAT signaling,Stem Cells,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{10331844}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    7.8083   -0.6274    0.0000 Cl  0  0
    5.3077   -0.6882    0.0000 N   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  3  1  0
  5  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19324

> <plate>
PLATE 009

> <well>
L8

> <supplier_cmpd_name>
Tranylcypromine (2-PCPA) hydrochloride

> <ctcr_id>
10998

> <supplier_cmpd_id>
T1025

> <smiles>
Cl.N[C@@H]1C[C@H]1c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KDM1A,MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{98647,1986-47-6,1986476,"trans-2-Phenylcyclopropanamine hydrochloride","trans2Phenylcyclopropanamine hydrochloride","Tranylcypromine hydrochloride","trans-2-Phenylcyclopropylamine hydrochloride","tra
ns2Phenylcyclopropylamine hydrochloride","(1R,2S)-2-phenyl-cyclopropylamine hydrochloride","(1R,2S)2phenylcyclopropylamine hydrochloride",37388-05-9,37388059,"2-PCPA Hydrochloride","2PCPA Hydrochlorid
e",(1R,2S)-2-Phenylcyclopro,2S)2Phenylcyclopro,T1025,"Tranylcypromine (2-PCPA) hydrochloride"}

> <pdid>
PD013254

> <targets>
{MAO}

> <classes>
{Metabolism}

> <pubchem_cids>
{2723716}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0
    2.6900   -1.3600    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8301   -5.4184    0.0000 C   0  0
    0.3301   -5.4132    0.0000 O   0  0
    2.5756   -6.7210    0.0000 C   0  0
    1.8211   -8.0184    0.0000 C   0  0
    2.5666   -9.3209    0.0000 C   0  0
    1.8126  -10.6176    0.0000 O   0  0
    4.0666   -9.3261    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24 25  1  0
 25  5  1  0
 25 18  1  0
 25 26  1  6
 26 27  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19325

> <plate>
PLATE 009

> <well>
L9

> <supplier_cmpd_name>
Artesunate

> <ctcr_id>
7793

> <supplier_cmpd_id>
T0433

> <smiles>
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3O[C@@]4(C)CCC1[C@@]23OO4

> <pd_targets>
{EXP-1,HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{HMS3393I14,S2265,Artesunate}

> <pdid>
PD000729

> <targets>
{Ferroptosis,Parasite,STAT,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71296895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    8.9943    1.1165    0.0000 C   0  0
    8.9943   -0.3835    0.0000 S   0  0
    8.9943   -1.8835    0.0000 O   0  0
    7.6950   -1.1331    0.0000 O   0  0
   10.2936   -1.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  2 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19326

> <plate>
PLATE 009

> <well>
L10

> <supplier_cmpd_name>
Safinamide mesylate

> <ctcr_id>
4974

> <supplier_cmpd_id>
T6651

> <smiles>
CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.C[S](O)(=O)=O

> <pd_targets>
{MAOB,SIGMAR1,SCN9A,MAOA,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,"Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Catecholamine turnover","Sigma receptors","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Biological oxidations","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","SARS-CoV Infections","Axon guidance","
Amine Oxidase reactions","Potential therapeutics for SARS","L1CAM interactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Interaction between L1 and Ankyrins"}

> <broad_targets>
{MAOB}

> <broad_moa>
{"dopamine reuptake inhibitor","glutamate inhibitor","monoamine oxidase inhibitor"}

> <synonyms>
{"Fce 28073","(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)-amino)propanamide methanesulfonate","(S)2((4((3Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonate",174756-44-6,174756446,SCHEMBL1665721,HMS
3654L12,FT-0697967,FT0697967,T6651,S1472,"Safinamide mesylate","Safinamide Mesylate"}

> <pdid>
PD008138

> <targets>
{MAO}

> <classes>
{Metabolism}

> <pubchem_cids>
{21935083}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.1517    0.8676    0.0000 O   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 C   0  0
  -11.6458    1.8288    0.0000 N   0  3
  -12.2583    0.4596    0.0000 O   0  5
  -12.5257    3.0436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19327

> <plate>
PLATE 009

> <well>
L11

> <supplier_cmpd_name>
Nifuroxazide

> <ctcr_id>
1603

> <supplier_cmpd_id>
T1563

> <smiles>
Oc1ccc(cc1)C(=O)N/N=C/c2oc(cc2)[N+]([O-])=O

> <pd_targets>
{ALDH1A1,KDM4E,KMT2A,MEN1,NPSR1,MAPT,RORC,GAA,ALD,POLB,LMNA,MITF,STAT3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor","Other nuclear protein",Oxidoreductase,Eraser,Reader,"Family A G protein-coupled receptor","Nuclear 
receptor",Hydrolase,"Lysine demethylase",Bromodomain,"Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuc
lear hormone receptor subfamily 1 group F","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear hormone receptors","3.2.1.- Glycosidases","Transcription factors","1.14.11.- Histone dem
ethylases","Neuropeptide S receptor","1F. Retinoic acid-related orphans","STAT transcription factors"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Gene expression (Transcription)","DNA Repair","Cell Cycle","Metabolism of proteins","Biological oxidations","Infectious disease","Transmission across Chemical Sy
napses","RNA Polymerase II Transcription","Diseases of metabolism","Base Excision Repair",Mitotic,"Post-translational protein modification","Diseases of signal transduction by growth factor receptors 
and second messengers","Phase I - Functionalization of compounds","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of 
carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","M Phase",SUMOylation,"Signaling by FGFR in disease","Ethanol oxidation","Leishmania parasite growth and survival","Activation of NMDA 
receptors and postsynaptic events","Transcriptional regulation by RUNX3","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase a
nd Anaphase","SUMO E3 ligases SUMOylate target proteins","Signaling by FGFR1 in disease","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RU
NX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","SUMOylation of transcription factors","F
GFR1 mutant receptor activation","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Signaling by cytosolic FGFR1 fu
sion mutants","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{RESTW55,H868,Nifuroxazide,965-52-6,965526,UNII-PM5LI0P38J,UNIIPM5LI0P38J,Dicoferin,Nifuroxazid,PM5LI0P38J,MLS000069620,Diarlidan,Ercefuryl,"BENZOIC ACID, p-HYDROXY-, (5-NITROFURFURYLIDENE)HYDRAZIDE",
"BENZOIC ACID, pHYDROXY, (5NITROFURFURYLIDENE)HYDRAZIDE",Nifuroxazide-d4,Nifuroxazided4,Nifuroxazida,Nifuroxazidum,4-hydroxy-N-((E)-(5-nitro-2-fury,4hydroxyN((E)(5nitro2fury,T1563,Prestw-555}

> <pdid>
PD000270

> <targets>
{STAT}

> <classes>
{}

> <pubchem_cids>
{5337997}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6039   -2.9994    0.0000 C   0  0
    3.9032   -3.7490    0.0000 O   0  0
    2.6039   -1.4994    0.0000 O   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9056   -5.2465    0.0000 O   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2139  -10.4990    0.0000 C   0  0
    5.2139  -11.9990    0.0000 C   0  0
    3.9149  -12.7491    0.0000 C   0  0
    2.6158  -11.9991    0.0000 C   0  0
    2.6158  -10.4991    0.0000 C   0  0
    3.9149  -14.2491    0.0000 O   0  0
    6.5130  -12.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
  4 25  1  0
  3 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19328

> <plate>
PLATE 009

> <well>
L12

> <supplier_cmpd_name>
Rosmarinic acid

> <ctcr_id>
11719

> <supplier_cmpd_id>
T2765

> <smiles>
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O

> <pd_targets>
{RECQL,HSD17B10,KDM4E,FFP,ALD,HPGD,GAA,MEX-5,POLB,TGR,POS-1,MAPT,AMPC,IMPA1,TDP1,MCL1,"REVERSE TRANSCRIPTASE",BLM,HSD17B2,SRC,MMP1,TTR,POL,LCK,GLMU,THRB,APP,REP,AKR1B1,USP2,NS1,MMP2,APEX1,PKM,FYN,JUN}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Secreted protein","Membrane receptor","Unclassified protein",Oxidoreductase,Eraser,Transferase,Hydrolase,Protease,Kinas
e,"Nuclear receptor","Lysine demethylase","Cysteine protease","Protein Kinase","Metallo protease","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","TK pro
tein kinase group","Metallo protease MAM clan","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Tyrosine protein kinase Src family","Metallo protease M10A subfamily","Nuc
lear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Inositol phosphate turnover","B-cell lymphoma 2 (Bcl-2) protein family","1.-.-.- 
Oxidoreductases","Catalytic receptors","Peptidases and proteinases",Transthyretin,"Nuclear hormone receptors","Anti-infective targets","2.7.1.40 Pyruvate kinases","1.14.11.- Histone demethylases","Pro
staglandin synthases","Inositol monophosphatase","Receptor kinases","MA: Metallo (M) Peptidases","1A. Thyroid hormone receptors","Viral protein targets","CA: Cysteine (C) Peptidases","TK: Tyrosine kin
ase","M10: Matrix metallopeptidase","Coronavirus (CoV) proteins","C19: Ubiquitin-specific protease","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Neuronal System","Immune System","Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Metabolism of amino acids a
nd derivatives","Metabolism of lipids","Diseases of metabolism","Base Excision Repair","Transmission across Chemical Synapses","Inositol phosphate metabolism","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Post-translational protein modification","Innate Immune System","RNA Polymerase II Tran
scription","Nervous system development","Metabolism of carbohydrates","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Diseases of carbohydrate metab
olism","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Nonhomologous End-Joining (NHEJ)","Sign
aling by Interleukins","Homology Directed Repair","Metabolism of steroids","Signaling by NTRKs","GPCR downstream signalling","HIV Infection",SUMOylation,"Toll-like Receptor Cascades","SARS-CoV Infecti
ons","Generic Transcription Pathway","Axon guidance","Glucose metabolism","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Activation of NMDA receptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metab
olism of steroid hormones","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","SARS-CoV-2 Infection","Transcriptional Regulation by TP53","EPH-Ephrin signaling",Glycolysis,"Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Pat
ch Base Excision Repair","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Estrogen biosynthesis","Signalling to ERKs","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Pregnenolone biosy
nthesis","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","The canonica
l retinoid cycle in rods (twilight vision)","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","p38MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{MCL1,TYR}

> <broad_moa>
{"GABA transaminase inhibitor"}

> <synonyms>
{20283-92-5,20283925,"Rosemary acid","(R)-rosmarinic acid","(R)rosmarinic acid",Rosmarinic-acid,Rosmarinicacid,Rosmarinate,"Labiatenic acid",UNII-MQE6XG29YI,UNIIMQE6XG29YI,MQE6XG29YI,CHEMBL324842,CHEB
I:50371,537-15-5,537155,MFCD00017740,(R)-O-(3,(R)O(3,4-Dihydroxycinnamoyl)-3-(,4Dihydroxycinnamoyl)3(,T2765,"Rosmarinic acid"}

> <pdid>
PD001391

> <targets>
{IKK-?/NF-?B,MAO-A,MAO-B,COMT,Apoptosis,"Endogenous Metabolite","Monoamine Oxidase"}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5281792}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
   16.6919   -0.3631    0.0000 H   0  3
   14.1919   -0.3631    0.0000 Cl  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
   10.3891    1.5230    0.0000 C   0  0
   11.6912    0.7783    0.0000 C   0  0
   10.3834    3.0230    0.0000 C   0  0
   11.6852    2.2781    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 26 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19329

> <plate>
PLATE 009

> <well>
L13

> <supplier_cmpd_name>
Butenafine hydrochloride

> <ctcr_id>
6112

> <supplier_cmpd_id>
T1217

> <smiles>
[H+].[Cl-].CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23

> <pd_targets>
{FABI,LMNA,SIGMAR1,SLC6A2,SLC6A4,ADRA2A,ACHE,CYP2D6,SQLE}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,Oxidoreductase,"Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","SLC superfamily of solut
e carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 2D","Adrenergic receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{"Other protein targets",Transporters,Receptors,Enzymes,"Sigma receptors","SLC superfamily of solute carriers","G protein-coupled receptors","Acetylcholine turnover","Cytochrome P450","Lanosterol bios
ynthesis pathway","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Signal Transduction",Metabolism,Mitotic,"Infectious disease","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GP
CR","Metabolism of lipids","Biological oxidations","M Phase","SARS-CoV Infections","SLC transporter disorders","Neurotransmitter clearance","GPCR ligand binding","Phospholipid metabolism","Phase I - F
unctionalization of compounds","Metabolism of steroids","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance f
rom the synaptic cleft","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Regulation of cholesterol biosynthesis by SREBP (SREBF
)","Mitotic Anaphase","Amine ligand-binding receptors","Synthesis of PC",Xenobiotics,"Activation of gene expression by SREBF (SREBP)","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"CYP2E1 reactions
","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SQLE}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{"Butenafine hydrochloride",101827-46-7,101827467,"Butenafine HCL",Mentax,KP-363,KP363,"Butenafine (Hydrochloride)",UNII-R8XA2029ZI,UNIIR8XA2029ZI,CHEBI:31325,"N-(p-tert-Butylbenzyl)-N-methyl-1-naphth
alenemethylamine hydrochloride","N(ptertButylbenzyl)Nmethyl1naphthalenemethylamine hydrochloride",R8XA2029ZI,"Butenafine hydro",Prestw-1252,"Butenafine Hydrochloride"}

> <pdid>
PD009811

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{443867,45266505,67107862}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    8.9971    1.5004    0.0000 C   0  0
    7.6981    2.2504    0.0000 C   0  0
    7.6981    3.7504    0.0000 N   0  0
    6.3990    4.5004    0.0000 C   0  0
    5.1000    3.7504    0.0000 C   0  0
    5.1000    2.2504    0.0000 N   0  0
    6.3990    1.5004    0.0000 C   0  0
    6.3990   -0.0003    0.0000 N   0  0
    5.1012   -0.7525    0.0000 C   0  0
    5.1036   -2.2525    0.0000 C   0  0
    6.4038   -3.0004    0.0000 C   0  0
    7.7016   -2.2484    0.0000 C   0  0
    7.6993   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19330

> <plate>
PLATE 009

> <well>
L14

> <supplier_cmpd_name>
Modaline sulfate

> <ctcr_id>
10964

> <supplier_cmpd_id>
T0235

> <smiles>
OS(=O)(=O)O.Cc1nccnc1N1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MODALINE SULFATE","Modaline (sulfate)",2856-75-9,2856759,"2-Methyl-3-piperidinopyrazine sulfate (1:1)","2Methyl3piperidinopyrazine sulfate (1:1)","W 3207B","2-Methyl-3-piperidinopyrazine monosulfate
","2Methyl3piperidinopyrazine monosulfate","Modaline sulfate (USAN)",UNII-NH3315AI6E,UNIINH3315AI6E,NSC-89277,NSC89277,W3207B,"W 3207 B",Pyrazine,2-met,2met,T0235,"Modaline sulfate"}

> <pdid>

> <targets>
{MAO,Monoamine Oxidase}

> <classes>
{Metabolism,Neuronal Signaling}

> <pubchem_cids>
{17859}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    5.2030   -1.5008    0.0000 O   0  0
    6.5039   -2.2494    0.0000 C   0  0
    7.8016   -1.4971    0.0000 C   0  0
    6.5070   -3.7494    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19331

> <plate>
PLATE 009

> <well>
L15

> <supplier_cmpd_name>
Triacetin

> <ctcr_id>
1444

> <supplier_cmpd_id>
T0730

> <smiles>
CC(=O)OCC(COC(C)=O)OC(C)=O

> <pd_targets>
{TP53,LMNA}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints",Mitotic,"G1/S DNA Damage Checkpoints","M Phase","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","p53-Dependent G1 DNA Damage Response
","Mitotic Anaphase","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{SBB060703,"Triacetin, 8CI, BAN, INN, USAN","1,2,3-Propanetriol triacetate, 9CI","1,2,3Propanetriol triacetate, 9CI","1,2,3 Propanetriol triacetate, 9CI",AKOS009028851,Tox21_111155_1,Tox211111551,Tox2
1-111155-1,"Tox21 111155 1","Glyceryl triacetate, >=99.0 (GC)",MCULE-6622854116,MCULE6622854116,"MCULE 6622854116",NSC-757364,NSC757364,"NSC 757364","1,3-bis(acetyloxy)propan-2-yl acetate","1,3bis(ace
tyloxy)propan2yl acetate","1,3 bis(acetyloxy)propan 2 yl acetate",IDI1_000740,IDI1000740,IDI1-000740,"IDI1 000740",NCGC0009161,T0730,1500585,Triacetin,TRIACETIN}

> <pdid>
PD001722

> <targets>
{}

> <classes>
{"antifungal (topical)"}

> <pubchem_cids>
{5541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    6.3990   -1.1250    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  4  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19332

> <plate>
PLATE 009

> <well>
L16

> <supplier_cmpd_name>
Hydralazine hydrochloride

> <ctcr_id>
944

> <supplier_cmpd_id>
T1613

> <smiles>
Cl.N\N=C\1/N=NC=C2C=CC=CC12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL1200677,AKOS006238834,"1-Hydrazinophthalazine Hydrochloride, 98","1Hydrazinophthalazine Hydrochloride, 98","1 Hydrazinophthalazine Hydrochloride, 98","1-Hydrazono-1,8a-dihydrophthalazine hydroc
hloride","1Hydrazono1,8adihydrophthalazine hydrochloride","1 Hydrazono 1,8a dihydrophthalazine hydrochloride",1218900-67-4,1218900674,"1218900 67 4",Prestw-169,"Hydralazine hydrochloride"}

> <pdid>
PD013231

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{45052524}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19333

> <plate>
PLATE 009

> <well>
L17

> <supplier_cmpd_name>
Carbendazim

> <ctcr_id>
11332

> <supplier_cmpd_id>
T3124

> <smiles>
COC(=O)Nc1nc2c([nH]1)cccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TP53,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{Carbendazim,10605-21-7,10605217,Carbendazole,Bavistin,Mecarzole,Carbendazime,Carbendazol,Bavistan,Derosal,Thicoper,Medamine,Funaben,"Methyl 2-benzimidazolecarbamate","Methyl 2benzimidazolecarbamate",
"BMK (fungicide)",Carbendazym,Equitdazin,Garbenda,Kemdazin,Supercarb,Agrizim,Battal,Be,T3124}

> <pdid>
PD058629

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{25429}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6901   -3.0050    0.0000 O   0  0
    8.9894   -2.2554    0.0000 P   0  0
    8.9894   -0.7554    0.0000 O   0  0
    8.9894   -3.7554    0.0000 O   0  0
   10.2887   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19334

> <plate>
PLATE 009

> <well>
L18

> <supplier_cmpd_name>
Iproniazid Phosphate

> <ctcr_id>
2330

> <supplier_cmpd_id>
T0821

> <smiles>
CC(C)NNC(=O)c1ccncc1.O[P](O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW17,"Iproniazid phosphate",305-33-9,305339,"Iproniazide phosphate","N'-Isopropylisonicotinohydrazide phosphate","N'Isopropylisonicotinohydrazide phosphate","Isoproniazid phosphate","Marsilid phos
phate","Iproniazid (phosphate)","Iproniazid dihydrogen phosphate",UNII-8DE00V62TV,UNII8DE00V62TV,1-Isonicotinyl-2-isop,1Isonicotinyl2isop,T0821,Prestw-176,"Iproniazid Phosphate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19335

> <plate>
PLATE 009

> <well>
L19

> <supplier_cmpd_name>
Phenol

> <ctcr_id>
2318

> <supplier_cmpd_id>
TCS0927

> <smiles>
COc1cc(CC=C)ccc1O

> <pd_targets>
{PTGS1,ALOX5,LOX1.3,ALDH1A1,CYP3A4,AR,TRPA1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel",Oxidoreductase,Isomerase,"Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3"
,"Transient receptor potential channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels",Cyclooxygenase,Lipoxygenases,"CYP3 family","Steroid hormone receptors
","Transient Receptor Potential channels","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Ion channel transport","Fatty acid metabo
lism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Stimuli-sensing channels","Arachidonic acid metabolism","B
iosynthesis of DPA-derived SPMs","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","B
iosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX2 regulates bone development","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates oste
oblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{SBB012362,STL371304,eugenol,97-53-0,97530,4-Allyl-2-methoxyphenol,4Allyl2methoxyphenol,4-Allylguaiacol,4Allylguaiacol,"Eugenic acid",Allylguaiacol,"Caryophyllic acid",p-Allylguaiacol,pAllylguaiacol,p
-Eugenol,pEugenol,2-Methoxy-4-prop-2-enylphenol,2Methoxy4prop2enylphenol,Engenol,2-Methoxy-4-allylphenol,2Methoxy4allylphenol,Phenol,2-methoxy-4-(2-propenyl)-,2methoxy4(2propenyl),T1297,1500296,Eugeno
l,EUGENOL}

> <pdid>
PD002332

> <targets>
{Apoptosis,Bacterial,Ferroptosis,Parasite,Reactive Oxygen Species}

> <classes>
{analgesic (topical),antiseptic,antifungal,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    8.8933   -2.6293    0.0000 H   0  3
    6.3933   -2.6293    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19336

> <plate>
PLATE 009

> <well>
L20

> <supplier_cmpd_name>
Pargyline hydrochloride

> <ctcr_id>
5871

> <supplier_cmpd_id>
T1578

> <smiles>
[H+].[Cl-].CN(CC#C)Cc1ccccc1

> <pd_targets>
{MAOB,MAOA,ALDH2,TSHR,LMNA,ADRA1A,CYP3A4,ALDH1A1,BLM,PYCR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)",
"Cytochrome P450 family 3","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","1.-.-.- Oxidoreductases","G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors",Adrenoceptors,"CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Signal Transduction","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Signaling by GPCR","
Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Neurotransmitter clearance","Leishmania infection","M Pha
se","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Glutamate and glutamine metabolism","Amine Oxidase reactions","Serotonin clearance fro
m the synaptic cleft","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Metabolism of serotonin","Anti-inflammatory response fa
vouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory c
ytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation"
,"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS015901137,"Pargyline hydrochloride",306-07-0,306070,"N-Methyl-N-propargylbenzylamine hydrochloride","NMethylNpropargylbenzylamine hydrochloride","Pargyline HCl",Eutonyl-ten,Eutonylten,"N-benzyl-N
-methylprop-2-yn-1-amine hydrochloride","NbenzylNmethylprop2yn1amine hydrochloride","N-Methyl-N-2-propynylbenzylamine hydrochloride","NMethylN2propynylbenzylamine hydrochloride",Par,T0300,1500462,Pres
tw-183,Pargyline,"PARGYLINE HYDROCHLORIDE"}

> <pdid>
PD009438

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657188,9373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19337

> <plate>
PLATE 009

> <well>
L21

> <supplier_cmpd_name>
4',7-Dimethoxyisoflavone

> <ctcr_id>
12633

> <supplier_cmpd_id>
T3329

> <smiles>
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC

> <pd_targets>
{RAB9A,KMT2A,MEN1,KDM4E,AMPC,SMN1,ALDH1A1,TP53,CYP3A4,HPGD,MAPT,NPC1,RORC,PYK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,Hydrolase,Reader,Eraser,Oxidoreductase,"Cytochrome P450","Nuclear receptor",Transferase,Protease,Bromodomain
,"Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cysteine protease","Jumonji domain-containing","Tudor domain","Cytochr
ome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A fami
ly"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","Nuclear hormone receptors","1.14.11.- Histone demethylases",
"CYP3 family","Prostaglandin synthases","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Gene expression (Transcription)","Signaling by Rho GTPases","Metabolism of non-codi
ng RNA","Biological oxidations","Cell Cycle Checkpoints","Metabolism of lipids","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Tran
scription","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter re
ceptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Generic Transcription Pathway","RHOBTB GTPase Cycle","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Biosy
nthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","LDL clearance","Transcriptional regulation by RUNX3","RHOBTB3 ATPase cycle","p53-Dependent G1 DNA Damage Response",
"Biosynthesis of maresins","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of mare
sin-like SPMs","Activation of AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4',7Dimethoxyisoflavone",1157-39-7,1157397,"7,4'-Dimethoxyisoflavone","7,4'Dimethoxyisoflavone","Daidzein dimethyl ether",7-methoxy-3-(4-methoxyphenyl)chromen-4-one,7methoxy3(4methoxyphenyl)chromen4
one,dimethoxydaidzein,7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one,7Methoxy3(4methoxyphenyl)4Hchromen4one,UNII-F5547DW3CO,UNIIF5547DW3CO,"7,4'-Di-O-methyldaidzein","7,4'DiOmethyldaidzein",CHEMBL1265
8,T3329,"4',7-Dimethoxyisoflavone"}

> <pdid>
PD056540

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{136419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19338

> <plate>
PLATE 009

> <well>
L22

> <supplier_cmpd_name>
Harmine

> <ctcr_id>
1401

> <supplier_cmpd_id>
T1711

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 N   0  0
   -3.6769  -10.8731    0.0000 N   0  0
   -2.3731  -11.6147    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  2  0
 14  6  1  0
 14 15  1  0
 15  4  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19339

> <plate>
PLATE 009

> <well>
M3

> <supplier_cmpd_name>
Candesartan

> <ctcr_id>
4356

> <supplier_cmpd_id>
T1461

> <smiles>
CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5

> <pd_targets>
{AGTR1,AGTR1A,AGTR1B,CYP2C9,ADRB3,CYP3A4,EGFR,ADRA2B,SLC6A2,TBXAS1,ADORA3,ERBB2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Smal
l molecule receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 5","Short peptide receptor (family A GPCR)","Cytochrome P4
50 family 2C","Monoamine receptor","Cytochrome P450 family 3A","TK protein kinase group","SLC06 neurotransmitter transporter family","Cytochrome P450 family 5A","Nucleotide-like receptor (family A GPC
R)","Angiotensin receptor","Cytochrome P450 2C9","Adrenergic receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Cytochrome P450 5A1","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Catalytic receptors","SLC superfamily of solute carriers","Angiotensin receptors","CYP2 family: drug metabolising subse
t",Adrenoceptors,"CYP3 family","Receptor kinases","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","Adenosine receptors","TK: Tyrosine kinase","Monoamine transporter subfamily"
,"Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Developmental Biology","Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","Disorders of transmembrane transporters","Ner
vous system development","GPCR ligand binding","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling
","SLC transporter disorders","Axon guidance","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-deriv
ed SPMs","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Semaphorin interactions","Peptide ligand-binding receptors",Xenobiotics,"Anti-inflammatory response fav
ouring Leishmania parasite infection","Biosynthesis of maresins","Gastrin-CREB signalling pathway via PKC and MAPK","Amine ligand-binding receptors",Eicosanoids,"Nucleotide-like (purinergic) receptors
","Sema4D in semaphorin signaling","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","EGFR Transactivation by Gastrin",Adrenoceptors,"Ade
nosine P1 receptors","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW125,candesartan,139481-59-7,139481597,CV-11974,CV11974,"CV 11974",UNII-S8Q36MD2XX,UNIIS8Q36MD2XX,C24H20N6O3,CHEMBL1016,S8Q36MD2XX,CHEBI:3347,"Candesartan cilexetil related compound g",NCGC001674
74-01,NCGC0016747401,DSSTox_CID_2725,DSSToxCID2725,DSSTox-CID-2725,"DSSTox CID 2725",DSSTox_RID_75453,DSSToxRID75453,DSSTox-RID-75453,"DSSTox RID 75453",DSSTox_GSID_22725,DSSToxGSID22725,DSSTox-GSID-2
2725,"DSSTox GSID 22725",(3H)candesartan,CAS-139481-59,CAS13948159,S1578,Prestw-1258,Candesartan}

> <pdid>
PD001315

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{2541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
   -3.2743    1.4159    0.0000 F   0  0
   -1.8014    1.1320    0.0000 C   0  0
   -1.3109   -0.2856    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0  1  0  0  0
    1.0511   -3.7292    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    8.7979   -2.7118    0.0000 C   0  0
    8.0471   -4.0104    0.0000 N   0  0
    6.4990   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    3.9010   -3.7500    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    9.0989    0.7502    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.6538    1.9816    0.0000 C   0  0
   -0.8191    2.2655    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 21 26  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19340

> <plate>
PLATE 009

> <well>
M4

> <supplier_cmpd_name>
TPX-0005

> <ctcr_id>
12634

> <supplier_cmpd_id>
T4071

> <smiles>
Fc1cc2[C@@H](C)Nc3nc4c(cnn4cc3)C(=O)NC[C@@H](Oc2cc1)C

> <pd_targets>
{NTRK2,ALK,SRC,ROS1,NTRK1,NTRK3,EML4,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Trk family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyrosin
e protein kinase Sev family","Tyrosine protein kinase JakA family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","
Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Signaling by Receptor Tyrosine Kinases",Mitotic,"Signaling by NTRKs","Mitotic G1 phase and G1/S transition","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)"
,"G1 Phase","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Cyclin D associated events in G1","NGF-independant TRKA activation","Signalling to RAS","Prolong
ed ERK activation events","p38MAPK events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{PX000,Repotrectinib,TPX-0005,TPX0005,1802220-02-5,1802220025,Ropotrectinib,08O3FQ4UNP,UNII-08O3FQ4UNP,UNII08O3FQ4UNP,TRX-0005,TRX0005,"Repotrectinib (USAN)",Repotrectinib(TPX-005),Repotrectinib(TPX00
5),CHEMBL4298138,SCHEMBL16946804,GTPL10316,"TPX 0005 (WHO-DD)","TPX 0005 (WHODD)",BDBM374727,EX-A2572,EXA2572,"US10246466, Example 93",N,T4071}

> <pdid>
PD063791

> <targets>
{Src,ALK,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{135565923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2295   -3.4020    0.0000 C   0  0
    6.3476   -4.4031    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    8.8921   -4.9373    0.0000 C   0  0
   10.3429   -4.6098    0.0000 S   0  0
   11.0938   -5.9082    0.0000 C   0  0
   10.0910   -7.0237    0.0000 C   0  0
    8.7202   -6.4146    0.0000 C   0  0
    6.0423   -5.8725    0.0000 C   0  0
    4.6177   -6.3421    0.0000 O   0  0
    7.1609   -6.8718    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
   14.8938   -0.5126    0.0000 C   0  0
   14.8938   -2.0126    0.0000 S   0  0
   14.8938   -3.5126    0.0000 O   0  0
   13.5946   -2.7622    0.0000 O   0  0
   16.1931   -2.7622    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19341

> <plate>
PLATE 009

> <well>
M5

> <supplier_cmpd_name>
Eprosartan Mesylate

> <ctcr_id>
4464

> <supplier_cmpd_id>
T2531

> <smiles>
CCCCc1ncc(C=C(Cc2sccc2)C(O)=O)n1Cc3ccc(cc3)C(O)=O.C[S](O)(=O)=O

> <pd_targets>
{AGTR1,AGTR1A,AGTR2,AGTR1B,ABCC2,ABCC3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCC subfamily","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Angiotensin receptors","ABCC subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Disorders of transmembrane transporters","Metabolism of lipids","GPCR ligand binding","ABC transporter disorders","Metabolism of steroids
","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Peptide ligand-binding receptors","Recycling of bile acids and salts"}

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{C24H28N2O7S2,HMS3652I14,AKOS032960713,O812,FT-0653173,FT0653173,S4102,"Eprosartan Mesylate"}

> <pdid>
PD009670

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{60878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.7858   -9.1806    0.0000 N   0  0
    6.3110   -8.9071    0.0000 C   0  0
    5.3370  -10.0479    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19342

> <plate>
PLATE 009

> <well>
M6

> <supplier_cmpd_name>
D 4476

> <ctcr_id>
2337

> <supplier_cmpd_id>
T2449

> <smiles>
NC(=O)c1ccc(cc1)c2[nH]c(c3ccccn3)c(n2)c4ccc5OCCOc5c4

> <pd_targets>
{CSNK1A1,CSNK1D,MAPK14,CKA1,CSNK1E,PRKD1,CSNK1G1,CSNK1G2,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CK1 protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TKL protein kinase group","CK1 protein kinase CK1 family","CMGC protein kinase MAPK 
family","CMGC protein kinase CK subfamily","CAMK protein kinase PKD family","TKL protein kinase STKR family","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor ki
nases","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","p38 subfamily","Receptor serine/threonine kinase (R
STK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Innate Immune System","Metabolism of lipids","Signaling by 
WNT in cancer","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by AMER1 mutants","G2/M Transition","Toll 
Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Loss of Function of SMAD2/3 in Cancer","Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","MyD88 ca
scade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","L
oss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{301836-43-1,301836431,D4476,"CK1 Inhibitor","casein kinase I inhibitor","D 4476",D-4476,"Casein Kinase I Inhibitor, D4476",CHEMBL410456,C23H18N4O3,K00227,MLS006010815,SCHEMBL373737,"InSolution&trade;
 Casein Kinase I Inhibitor, D4476",GTPL5940,SCHEMBL22857113,T2449,"EMD 218696",SY-D4476,2902,218696}

> <pdid>
PD012959

> <targets>
{"Casein Kinase 1",CK1}

> <classes>
{}

> <pubchem_cids>
{6419753}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   -2.5894   -3.9005    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    5.2276   -3.3960    0.0000 C   0  0
    6.3483   -4.3930    0.0000 O   0  0
    5.5312   -1.9263    0.0000 O   0  0
    6.9557   -1.4535    0.0000 C   0  0
    7.2593    0.0163    0.0000 C   0  0
    8.6205    0.6156    0.0000 C   0  0
    9.9209   -0.1321    0.0000 C   0  0
    8.4522    2.1061    0.0000 O   0  0
    6.9826    2.4066    0.0000 C   0  0
    6.3619    3.7722    0.0000 O   0  0
    6.2426    1.1018    0.0000 O   0  0
    4.2136   -6.5081    0.0000 C   0  0
    5.7059   -6.3560    0.0000 C   0  0
    5.0916   -7.7242    0.0000 C   0  0
    3.5996   -7.8766    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 31  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19343

> <plate>
PLATE 009

> <well>
M7

> <supplier_cmpd_name>
Benicar

> <ctcr_id>
6021

> <supplier_cmpd_id>
T1518

> <smiles>
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCC5=C(C)OC(=O)O5)C(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC-758924,NSC758924,"Olmesartan medoxomil",144689-63-4,144689634,Benicar,Olmetec,CS-866,CS866,"Cs 866",UNII-6M97XTV3HD,UNII6M97XTV3HD,C29H30N6O6,6M97XTV3HD,NCGC00095136-01,NCGC0009513601,Benevas,Ols
ertain,Olvance,"Benicar (TN)","Olmetec (TN)",SR-05000001987,SR05000001987,votume,Openvas,CS-866DM,CS866DM,T1518,1505205,Prestw-1190,"OLMESARTAN MEDOXOMIL",Olmesartan}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive,"Angiotensin II inhibitor prodrug"}

> <pubchem_cids>
{130881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19344

> <plate>
PLATE 009

> <well>
M8

> <supplier_cmpd_name>
RepSox

> <ctcr_id>
5419

> <supplier_cmpd_id>
T6337

> <smiles>
Cc1cccc(n1)c2n[nH]cc2c3ccc4ncccc4n3

> <pd_targets>
{TGFBR1,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase Abl family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","Type I r
eceptor serine/threonine kinases","Abl family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Signaling by TGF-beta Receptor Complex in Cancer","Leishmania infection","Loss of Func
tion of SMAD2/3 in Cancer","Parasite infection","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{EX-A2879,EXA2879,Tox21_500541,Tox21500541,Tox21-500541,"Tox21 500541",ABP000974,BDBM50151347,RepSox,446859-33-2,446859332,"ALK5 Inhibitor II","2-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthy
ridine","2(3(6Methylpyridin2yl)1Hpyrazol4yl)1,5naphthyridine","SJN 2511","ALK5 Inhibitor",E-616452,E616452,GW786460X,2-(5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,2(5(6methylpyridin2yl)1Hpyrazol4yl)1
,5-nap,5nap,S7223}

> <pdid>
PD003735

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{449054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2869  -10.6024    0.0000 C   0  0
   -1.7599   -9.1790    0.0000 O   0  0
   -2.2836  -11.7235    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9539    1.9899    0.0000 C   0  0
   -6.4539    1.9875    0.0000 C   0  0
   -7.2060    3.2854    0.0000 C   0  0
   -6.4580    4.5856    0.0000 C   0  0
   -4.9580    4.5880    0.0000 C   0  0
   -4.2060    3.2901    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6200    3.9799    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 30  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19345

> <plate>
PLATE 009

> <well>
M9

> <supplier_cmpd_name>
Telmisartan

> <ctcr_id>
6179

> <supplier_cmpd_id>
T1570

> <smiles>
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C

> <pd_targets>
{PPARG,AGTR1,HSD17B10,CYP3A4,CYP2J2,CYP2C9,AGTR2,AGTR1A,AGTR1B,KDM4E,ACE,ABCB11,ALDH1A1,NPSR1,MAPK1,GLRA1,SLCO1B3,SLCO1B1,SLC47A1,ABCC3,ABCC4}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Epigenetic regulator",Transporter,"Ion channel","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Eraser,Pro
tease,"Primary active transporter",Kinase,"Ligand-gated ion channel","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",
"Cytochrome P450 family 2","Lysine demethylase","Metallo protease","ATP-binding cassette","Protein Kinase","Glycine receptor","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1
 group C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Jumonji domain-containing","Metallo protease MAE clan","ABCB subfamily","CMGC protein kinase
 group","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C membe
r 3","Angiotensin receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Metallo protease M2 family","Neuropeptide receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","ATP-binding casse
tte transporter family","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","SLC superfamily of solute carriers","1C. Peroxisome proliferator-activated receptors","Angiotensin receptors","CYP3 family",
"CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases","ABCB subfamily","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycin
e receptors","SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","M2: Angiotensin-converting  (ACE and ACE2)","Mitoge
n-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Metabolism of proteins",Disease,"Immune System","Neuronal System","Transport of small molecules",Hemostasis,"RNA Polymerase II Tran
scription","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Peptide hormone metabolism","Infectious disease","Innate Immune System","Tran
smission across Chemical Synapses","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Generic Transcription Pathway","GPCR ligand binding","Branched-chain amino 
acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Leishm
ania infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic acids","metal ions and amine compounds","Response t
o elevated platelet cytosolic Ca2+","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Bile
 acid and bile salt metabolism","Ethanol oxidation","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Platelet degranulation","MECP2 regulates transcription factors","Pe
ptide ligand-binding receptors","Biosynthesis of maresins","Fatty acids",Xenobiotics,"Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infection","MyD8
8 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AGTR1,PPARG}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{Telmisartan,144701-48-4,144701484,Micardis,Pritor,"BIBR 277",Kinzalmono,BIBR-277,BIBR277,"BIBR 277SE",Telmisattan,"Telmisartan (INN)",UNII-U5SYW473RQ,UNIIU5SYW473RQ,BIBR-277SE,BIBR277SE,BIBR-277-SE,C
33H30N4O2,MFCD00918125,CHEMBL1017,U5SYW473RQ,"BIBR 277 SE",CHEBI:9434,tolura,NCGC000951,T1570,SAM001246602,1505261,Prestw-1350,CPD000466326,TELMISARTAN}

> <pdid>
PD000538

> <targets>
{}

> <classes>
{antihypertensive,"angiotensin II blocker"}

> <pubchem_cids>
{65999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    7.7936   -7.5075    0.0000 C   0  0
    9.0938   -8.2555    0.0000 C   0  0
   10.3917   -7.5035    0.0000 C   0  0
   10.3893   -6.0035    0.0000 C   0  0
    9.0891   -5.2555    0.0000 N   0  0
    9.0961   -9.7563    0.0000 C   0  0
   10.3124  -10.6123    0.0000 C   0  0
    9.8534  -12.0403    0.0000 N   0  0
    8.3534  -12.0450    0.0000 N   0  0
    7.8853  -10.6199    0.0000 C   0  0
    6.4593  -10.1522    0.0000 C   0  0
    6.0383   -8.7179    0.0000 C   0  0
    4.5804   -8.3651    0.0000 C   0  0
    3.5459   -9.4513    0.0000 C   0  0
    3.9693  -10.8903    0.0000 C   0  0
    5.4272  -11.2431    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19346

> <plate>
PLATE 009

> <well>
M10

> <supplier_cmpd_name>
GW 788388

> <ctcr_id>
6182

> <supplier_cmpd_id>
T1800

> <smiles>
O=C(NC1CCOCC1)c2ccc(cc2)c3cc(ccn3)c4c[nH]nc4c5ccccn5

> <pd_targets>
{TGFB1,TGFBR1,MAPK14}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TKL protein kinase STKR family","CMGC protein kinase MAPK family","TKL protein kinase STKR Ty
pe 1 subfamily","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","Receptor serine/threonine kinase (RSTK) family","p38 subfamily","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Signaling by TGF-beta Receptor Complex in Cancer","Toll-like Recepto
r Cascades","Loss of Function of SMAD2/3 in Cancer","Toll Like Receptor 5 (TLR5) Cascade","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88 cascade initiated on plasma membrane","MAP kinase act
ivation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{LCK,MAPK14,TGFBR1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{SCHEMBL373524,452342-67-5,452342675,GW788388,GW-788388,"GW 788388",UNII-N14114957J,UNIIN14114957J,CHEMBL202887,N14114957J,N-(oxan-4-yl)-4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzamide,N
(oxan4yl)4(4(3(pyridin2yl)1Hpyrazol4yl)pyridin2yl)benzamide,cc-69,cc69,SCHEMBL17926774,AOB2606,DTXSID70196444,EX-A122,EXA122,HMS3656N21,BCP04559,ANW,S2750}

> <pdid>
PD010684

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10202642}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 O   0  0
  -10.4003   -1.4842    0.0000 C   0  0
  -11.6994   -0.7342    0.0000 C   0  0
  -12.9984   -1.4842    0.0000 C   0  0
  -12.9984   -2.9842    0.0000 C   0  0
  -11.6994   -3.7342    0.0000 C   0  0
  -10.4004   -2.9843    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 N   0  0
   -3.6769  -10.8731    0.0000 N   0  0
   -2.3731  -11.6147    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 10 26  2  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19347

> <plate>
PLATE 009

> <well>
M11

> <supplier_cmpd_name>
Candesartan Cilexetil

> <ctcr_id>
4446

> <supplier_cmpd_id>
T2400

> <smiles>
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6[nH]nnn6

> <pd_targets>
{RORC,POLK,RECQL,AGTR1,ALOX15,HBB,HPGD,TP53,POLI,HSD17B10,KDM4E,MAPK1,CYP3A4,POLH,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein","Epigenetic regulator",Transporter,"Nuclear receptor","Family A G protein-coupled receptor",Protease,Oxidoreductase,Transferase,Er
aser,Kinase,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Lysine demethylase","Protein Kinase","Cytochr
ome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Jumonji domain-containing",
"CMGC protein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","C
ysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Cytochrome P450","SLC superfamily 
of solute carriers","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Prostaglandin synthases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families"
,"CYP3 family","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Signal Transduction",Metabolism,"Immune System","Cell Cycle","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Me
tabolism of lipids","Innate Immune System","Cell Cycle Checkpoints","DNA Damage Bypass","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Homology Directed Repair","GPCR lig
and binding","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","G1/S DNA Damage Checkpoints","Translesion synthesis by Y family DNA polymerases bypasses lesions on
 DNA template","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Termination of transle
sion DNA synthesis","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Peptid
e ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of mare
sins","Recycling of bile acids and salts","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","MAP kinase activation","Biosynthesis of maresin-like SPMs","Autodegradation 
of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015894954,"Candesartan cilexetil",145040-37-5,145040375,Atacand,TCV-116,TCV116,Amias,Parapres,Kenzen,candesartancilexetil,"CANDESARTAN CILEXTIL","TCV 116",C33H34N6O6,CHEMBL1014,CHEBI:3348,"TCY 11
6",MFCD00871371,"Candesartan cilexetil (",1504261}

> <pdid>
PD001206

> <targets>
{}

> <classes>
{"angiotensin 1 receptor antagonist"}

> <pubchem_cids>
{2540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3859   -3.8625    0.0000 C   0  0
   -1.8517   -5.2884    0.0000 N   0  0
   -3.3517   -5.2860    0.0000 N   0  0
   -3.8130   -3.8587    0.0000 C   0  0
    0.0394   -3.3926    0.0000 C   0  0
    0.4581   -1.9577    0.0000 C   0  0
    1.9155   -1.6025    0.0000 C   0  0
    2.9517   -2.6871    0.0000 C   0  0
    2.5306   -4.1267    0.0000 C   0  0
    1.0732   -4.4819    0.0000 N   0  0
    3.5668   -5.2113    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19348

> <plate>
PLATE 009

> <well>
M12

> <supplier_cmpd_name>
A77-01

> <ctcr_id>
11885

> <supplier_cmpd_id>
T2098

> <smiles>
c1ccc2c(c1)c(ccn2)c1c(n[nH]c1)c1cccc(n1)C

> <pd_targets>
{TGFBR1,MAPK14}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TKL protein kinase STKR family","CMGC protein kinase MAPK family","TKL protein kinase STKR Type 1 subfamily","CM
GC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","Receptor serine/threonine kinase (RSTK) family","p38 subfamily","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Signaling by TGF-beta Receptor Complex in Cancer","Toll-like Recepto
r Cascades","Loss of Function of SMAD2/3 in Cancer","Toll Like Receptor 5 (TLR5) Cascade","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88 cascade initiated on plasma membrane","MAP kinase act
ivation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{770,607737-87-1,607737871,"A 77-01","A 7701",4-(3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl)-quinoline,4(3(6Methyl2pyridinyl)1Hpyrazol4yl)quinoline,A77-01,A7701,4-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-
yl)quinoline,4(3(6Methylpyridin2yl)1Hpyrazol4yl)quinoline,CHEMBL129677,C18H14N4,4-(5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)quinoline,4(5(6methylpyridin2yl)1Hpyrazol4yl)quinoline,4-(3-(6-methylpyridin
-2-yl)-1H-pyr,4(3(6methylpyridin2yl)1Hpyr,T2098}

> <pdid>
PD012172

> <targets>
{ALK5}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{10469233}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8525   -1.3573    0.0000 C   0  0
   -8.1608   -2.8253    0.0000 C   0  0
   -8.8523   -0.2391    0.0000 O   0  0
   -8.0978    1.0573    0.0000 C   0  0
   -8.7032    2.4298    0.0000 O   0  0
   -6.6317    0.7404    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 O   0  0
   -3.6769  -10.8731    0.0000 C   0  0
   -5.0433  -11.4920    0.0000 O   0  0
   -2.3731  -11.6147    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 10 22  2  0
 22  6  1  0
 22 23  1  0
 23  4  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19349

> <plate>
PLATE 009

> <well>
M13

> <supplier_cmpd_name>
Azilsartan

> <ctcr_id>
2900

> <supplier_cmpd_id>
T1057

> <smiles>
CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Azilsartan Medoxomil",S3057,Azilsartan}

> <pdid>

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11238823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   12.5963   -1.2874    0.0000 H   0  3
   10.0963   -1.2874    0.0000 Cl  0  5
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 C   0  0
    3.9242   -5.8772    0.0000 C   0  0
    5.4155   -6.0369    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 15  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19350

> <plate>
PLATE 009

> <well>
M14

> <supplier_cmpd_name>
SB-505124

> <ctcr_id>
3917

> <supplier_cmpd_id>
T2462

> <smiles>
[H+].[Cl-].Cc1cccc(n1)c2[nH]c(nc2c3ccc4OCOc4c3)C(C)(C)C

> <pd_targets>
{TGFBR1,MAPK14,RORC,ACVR1B,RIPK2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TKL protein kinase group","CMGC protein kinase group","Nuclear hormone receptor subfam
ily 1 group F","TKL protein kinase STKR family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","TKL protein kinase RIPK family","TKL protein kinase STKR Type
 1 subfamily","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","TKL:
 Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Receptor serine/threonine kinase (RSTK) family","p38 subfamily","Receptor interacting protein kinase (RIPK) family","Type I re
ceptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","Developmental Biology","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","RNA Polyme
rase II Transcription","Signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Toll-like Receptor Cascades","Generic Transcription Pathway","Regulation of signaling by NODAL","Loss of
 Function of SMAD2/3 in Cancer","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88 cascade initiated on plasma membran
e","RUNX3 Regulates Immune Response and Cell Migration","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Activation of the 
AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5655913,356559-13-2,356559132,"SB-505124 hydrochloride","SB505124 hydrochloride","SB-505124 (hydrochloride)","SB505124 (hydrochloride)","SB-505124 HCl","SB505124 HCl",CHEMBL1824446,"356559-13-2 (HCl)
","356559132 (HCl)","SB 505124 hydrochloride",C20H21N3O2.ClH,SCHEMBL140197,BCP19172,3103AH,HY-13521A,HY13521A,Trans,T2462,"EMD 616453",SB-505124,616453}

> <pdid>
PD010836

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16079009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   11.0124   -1.9307    0.0000 C   0  0
   11.1668   -3.4228    0.0000 C   0  0
    9.7955   -4.0307    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    9.5457   -1.6165    0.0000 C   0  0
   13.6668   -0.8899    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  3  0
  4 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19351

> <plate>
PLATE 009

> <well>
M15

> <supplier_cmpd_name>
Remodelin hydrobromide

> <ctcr_id>
11597

> <supplier_cmpd_id>
T6133

> <smiles>
C1CCC(=NNc2nc(cs2)c2ccc(cc2)C#N)C1.Br

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{NAT10}

> <broad_moa>
{"transferase inhibitor"}

> <synonyms>
{"Remodelin hydrobromide",1622921-15-6,1622921156,"Remodelin HBR","Remodelin (hydrobromide)","4-(2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl)benzonitrile Hydrobromide","4(2(2Cyclopentylidenehydraziny
l)4thiazolyl)benzonitrile Hydrobromide",C15H15BrN4S,C15H14N4S.BrH,AOB1653,EX-A516,EXA516,SYN5222,AMY10829,BCP19055,4002A,T6133}

> <pdid>
PD016396

> <targets>
{"acetyl-transferase NAT10"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86280479}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
    0.0347   -5.9773    0.0000 N   0  0
    0.0475   -7.4773    0.0000 C   0  0
    1.3529   -8.2163    0.0000 C   0  0
    2.6455   -7.4552    0.0000 N   0  0
    2.6328   -5.9553    0.0000 C   0  0
    1.3274   -5.2164    0.0000 C   0  0
    3.9509   -8.1942    0.0000 C   0  0
   -5.1611   -6.0160    0.0000 O   0  0
   -5.1486   -7.5160    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 N   0  0
    1.2992    5.2521    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 16 28  1  0
 28 29  1  0
  9 30  1  0
  3 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19352

> <plate>
PLATE 009

> <well>
M16

> <supplier_cmpd_name>
ALK inhibitor 2

> <ctcr_id>
11895

> <supplier_cmpd_id>
T3041

> <smiles>
c1cc(c(cc1)Nc1c(cnc(n1)Nc1c(cc(cc1)N1CCN(CC1)C)OC)Cl)S(=O)(=O)NC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ALK inhibitor 2",761438-38-4,761438384,VC-8384,VC8384,"Alk inhibitor2",C23H28ClN7O3S,DTXSID10735356,EX-A497,EXA497,BCP10286,3434AH,MFCD23380589,ZINC95641925,AKOS026750636,CS-0796,CS0796,NCGC00378875
-01,NCGC0037887501,BS-17522,BS17522,HY-15358,HY15358,FT-0700361,FT0700361,A14988,W-6015,W6015,J-690349,J690349,T3041}

> <pdid>
PD012593

> <targets>
{ALK}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{66577032}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 46  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0  2  0  0  0
   -3.9056    5.2465    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0  1  0  0  0
   -2.6180   10.5043    0.0000 C   0  0
   -2.6227   12.0043    0.0000 C   0  0
   -1.3163    9.7588    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -6.5134    9.7452    0.0000 O   0  0
   -5.2188   11.9983    0.0000 N   0  0
   -6.5196   12.7469    0.0000 C   0  0
   -6.5227   14.2477    0.0000 C   0  0
   -5.2222   13.5002    0.0000 C   0  0
   -5.2250   15.0000    0.0000 C   0  0
   -7.8235   14.9963    0.0000 C   0  0
   -9.1213   14.2440    0.0000 N   0  0
   -7.8266   16.4963    0.0000 O   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9032    3.7490    0.0000 C   0  0
   -2.6039    1.4994    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   12.8990    8.2488    0.0000 O   0  0
   12.8990    6.7488    0.0000 C   0  0
   11.5997    5.9993    0.0000 O   0  0
   14.1990    5.9988    0.0000 C   0  0
   15.4989    6.7488    0.0000 C   0  0
   16.7989    5.9988    0.0000 C   0  0
   16.7989    4.4988    0.0000 O   0  0
   18.0982    6.7484    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
  9 35  2  0
 35 36  1  0
 36 37  2  0
 37  7  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19353

> <plate>
PLATE 009

> <well>
M17

> <supplier_cmpd_name>
Aliskiren hemifumarate

> <ctcr_id>
4084

> <supplier_cmpd_id>
T1520

> <smiles>
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aliskiren fumarate",173334-58-2,173334582,"173334-58-2 (hemifumarate)","173334582 (hemifumarate)",1196835-68-3,1196835683,MFCD27756642,173334-57-1,173334571,CHEMBL1667,MLS006010401,HMS3264I19,Pharma
kon1600-01505710,Pharmakon160001505710,NSC759185,AKOS025149418,CCG-213555,CCG213555,NE31131,NSC-759185,"Aliskiren hemifum",T1520,1505710,"Aliskiren hemifumarate","ALISKIREN HEMIFUMARATE"}

> <pdid>

> <targets>
{}

> <classes>
{"renin inhibitor"}

> <pubchem_cids>
{9939627}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -7.7891   -1.4644    0.0000 S   0  0
   -7.7990   -2.9644    0.0000 O   0  0
   -9.0929   -2.2060    0.0000 O   0  0
   -9.0841   -0.7058    0.0000 C   0  0
  -10.3883   -1.4467    0.0000 C   0  0
   -9.0741    0.7942    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 N   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 N   0  0
   -0.0215   12.0017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 15 29  2  0
 29 10  1  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19354

> <plate>
PLATE 009

> <well>
M18

> <supplier_cmpd_name>
TAE684

> <ctcr_id>
5097

> <supplier_cmpd_id>
T2251

> <smiles>
COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5

> <pd_targets>
{TEK,TXK,AURKA,RIOK3,CLK2,STK17B,BMPR1A,PLK1,PRKX,CSF1R,EGFR,EPHA1,FGR,PAK4,MAP4K1,BMPR1B,BTK,DAPK3,BLK,CLK1,MAPK12,MERTK,MAP3K10,PAK2,PRKACB,KDR,LIMK1,MAP3K11,EPHB4,TEC,CSK,HIPK4,CSNK1A1L,EPHA5,EIF2A
K4,MINK1,CAMK2B,CAMK4,FLT4,MARK3,NEK3,MAP2K4,MAP3K9,NEK7,MAPK1,MAPK9,MAP3K7,PTK2,PRKCD,LRRK2,FLT1,LYN,ZAP70,INSR,KIT,FES,SIK3,CDK17,CDK16,PRKAA2,CDC42BPA,PKN2,STK25,TNIK,TNNI3K,EPHB2,PAK5,TAOK1,PTK2B,
STK10,ABL2,PTK6,TYRO3,PLK4,STK38L,STK32B,MARK1,MAST1,KARS1,ABL1,FLT3,TNK2,ULK3,IRAK1,CSNK2A2,JAK1,PAK1,MAP2K3,NEK4,BRSK1,NEK9,SRMS,MAP2K5,CDK1,RET,RPS6KA1,DMPK,MST1R,ALK,RPS6KB1,ULK1,PLK3,MAP4K2,DCLK1
,CDK5,TIE1,YES1,MAP3K4,PRKAA1,IGF1R,AURKC,NEK2,PDGFRB,BRSK2,SYK,CLK3,EPHB3,RPS6KA3,TGFBR1,LATS1,RPS6KA6,NTRK1,PIP5K1A,CDK7,MAP2K6,EPHB1,MAP4K4,PRKG1,MET,JAK2,TYK2,LCK,PDGFRA,CAMK2D,DDR2,RPS6KA2,PHKG1,
PRKCQ,MAP3K2,PLK2,INSRR,MKNK2,FGFR4,COQ8B,MAP2K2,MAPK15,SIK1,OXSR1,PRKG2,MARK4,DAPK2,LATS2,STK26,MARK2,SLK,FGFR1,FGFR3,AURKB,STK16,CDK4,MAP3K15,CHEK2,ERBB2,STK4,CAMKK2,NUAK1,SIK2,PRKD2,SNRK,HIPK1,NIM1
K,ROCK1,ITK,LIMK2,DYRK1B,CAMKK1,COQ8A,IRAK4,TAOK2,BMP2K,CILK1,MYO3B,STK32A,ERN1,CDK2,FRK,PDPK1,PRKACA,MAPK7,MAPK8,ROS1,DCLK3,FYN,DSTYK,CDPK1,CAMK2A,EPHA6,CDC42BPG,ERBB4,ACVR1,CHEK1,AXL,SRPK1,CAMK2G,SB
K3,ROCK2,TGFBR2,STK24,MAP4K3,CAMK1,PRPF4B,TNK1,ACVR1B,EPHA7,EPHB6,MAP3K13,CDC42BPB,RPS6KA4,PHKG2,ACVRL1,HCK,PAK3,CASK,EPHA2,ANKK1,EPHA4,STK17A,SBK1,ACVR2A,PRKD1,MAP2K1,WEE1,SRC,EPHA3,JAK3,STK3,MAP4K5,
STK36,FGFR2,MAP3K19,MAPK14,CDK15,CAMK1D,CAMK1G,STK39,MATK,GRK1,STK35,GRK4,LTK,PKN1,GRK5,TSSK2,DAPK1,MYLK,BMX,MELK,CLK4,STK33,TSSK1B,PRKCE,GAK,MAP3K12,HIPK2,SRPK3,TAOK3,MYO3A,IKBKE,FER,MUSK,PRKD3,DDR1,
MAPK3,TTK,PKNB,MAP3K3,PI4KB,TBK1,HUNK,ULK2,RIPK4,NTRK2,MAP3K6,STK38,PIP4K2C,NEK6,PAK6,RIPK2,DCLK2,MAPK10,DYRK1A,ACVR2B,AAK1,IRAK3,HIPK3,MAP3K1,BMPR2,GRK7,NUAK2,STK32C,EML4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kina
se group","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Tie family","Tyrosine protein kinase Tec family","Other p
rotein kinase AUR family","Atypical protein kinase RIO family","CMGC protein kinase CLK family","CAMK protein kinase DAPK family","TKL protein kinase STKR family","Other protein kinase PLK family","AG
C protein kinase PKA family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","STE protein kinase 
STE20 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Axl family","TKL protein kinase MLK family","Tyrosine protein kinase VEGFR family","TKL protein kinase LISK family","Tyrosine p
rotein kinase Csk family","CMGC protein kinase DYRK family","CK1 protein kinase CK1 family","Other protein kinase PEK family","CAMK protein kinase CAMK2 family","CAMK protein kinase CAMK1 family","Oth
er protein kinase NEK family","STE protein kinase STE7 family","Tyrosine protein kinase Fak family","AGC protein kinase PKC family","TKL protein kinase LRRK family","Tyrosine protein kinase Syk family
","Tyrosine protein kinase InsR family","Tyrosine protein kinase Fer family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","AGC protein kinase PKN family","Tyrosine protein kinase 
Abl family","AGC protein kinase NDR family","AGC protein kinase YANK family","AGC protein kinase MAST family","Tyrosine protein kinase Ack family","Other protein kinase ULK family","TKL protein kinase
 IRAK family","Other protein kinase CK2 family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Ret family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","CAMK pr
otein kinase DCAMK1 family","STE protein kinase STE11 family","Tyrosine protein kinase Trk family","AGC protein kinase PKG family","Tyrosine protein kinase DDR family","CAMK protein kinase PHk family"
,"CAMK protein kinase MAPKAPK family","Tyrosine protein kinase FGFR family","Atypical protein kinase ABC1 family","Other protein kinase NAK family","CAMK protein kinase RAD53 family","Other protein ki
nase CAMKK family","CAMK protein kinase PKD family","CMGC protein kinase RCK family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Sev family","CMGC protein kinase SRPK family","Other p
rotein kinase NKF1 family","TKL protein kinase RIPK family","Other protein kinase WEE family","AGC protein kinase GRK family","Other protein kinase NKF4 family","Tyrosine protein kinase Alk family","C
AMK protein kinase TSSK family","CAMK protein kinase MLCK family","CAMK protein kinase unique family","Tyrosine protein kinase Musk family","Other protein kinase TTK family","Other protein kinase IKK 
family","Atypical protein kinase RIO3 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase PAKB subfamily","STE protein kinase KHS subfamily","CMGC protein kinase p38 subfamily","
TKL protein kinase MLK subfamily","STE protein kinase PAKA subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase HIPK subfamily","CK1 protein kinase CK1-a","Other protein kinase GCN2 sub
family","STE protein kinase MSN subfamily","CAMK protein kinase MARK subfamily","Other protein kinase Nek1","CMGC protein kinase ERK1","CMGC protein kinase JNK subfamily","TKL protein kinase TAK1 subf
amily","AGC protein kinase PKC delta subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase TAIRE subfamily","CAMK protein kinase AMPK subfamily","AGC protei
n kinase GEK subfamily","STE protein kinase YSK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","STE protein kinase SLK subfamily","CAMK protein kinase BRSK subfamil
y","Tyrosine protein kinase Srm","CMGC protein kinase CDC2 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase p70 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CD
K7 subfamily","STE protein kinase MEKK2","Other protein kinase PLK2","CAMK protein kinase MNK subfamily","Atypical protein kinase ABC1-A subfamily","STE protein kinase FRAY subfamily","STE protein kin
ase ASK","STE protein kinase MST subfamily","Other protein kinase Meta subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase NIM1 subfamily","AGC protein kinase ROCK subfamily","CMGC pr
otein kinase Dyrk1 subfamily","CMGC protein kinase MAK","STE protein kinase NinaC subfamily","CMGC protein kinase ERK5","Tyrosine protein kinase SrcA","TKL protein kinase STKR1","CAMK protein kinase C
HK1 subfamily","TKL protein kinase STKR Type 2 subfamily","TKL protein kinase LZK subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase PFTAIRE","AGC protein kinase GRK subfamily","CAMK p
rotein kinase MELK subfamily","AGC protein kinase PKC eta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: C
ontaining PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","Lipid modifying kinases","TK: Tyrosine kinase","Other protein kinases","R
IO family","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","STE20 family","Mitogen-activated protein kinases (MAP kinases)","Dual-speci
ficity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","CAMK2 family","CAMK1 family","CAMK-like (CAMKL) family","STE7 family","Protein kinase C (PKC) family
","Cyclin-dependent kinase (CDK) family","DMPK family","Protein kinase N (PKN) family","NDR family","YANK family","MAST family","RSK family","DCAMKL family","STE11 family","Type I PIP kinases (1-phosp
hatidylinositol-4-phosphate 5-kinase family)","Protein kinase G (PKG) family","Phosphorylase kinase (PHK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","ABC1 family","Protein kinase D (PKD)
 family","RCK family","PDK1 family","SRPK family","CASK family","G protein-coupled receptor kinases (GRKs)","Testis specific kinase (TSSK) family","Myosin Light Chain Kinase (MLCK) family","CAMK-uniqu
e family","1-phosphatidylinositol 4-kinase family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"Aurora kinase (Aur) family","RIO3 subfamily","Receptor serine/threonine kinase (RSTK) family","Polo-like kinase (PLK) family","PAKB subfamily","KHS subfamily","p38 subfamily","Mixed Lineage Kinase (
MLK) family","PAKA subfamily","LIM domain kinase (LISK) family","HIPK subfamily","PEK family","MSN subfamily","MARK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfam
ily","JNK subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","QIK subfamily","TAIRE subfamily","AMPK subfamily","GEK subfamily","YSK subfamily","TAO subfamily","SLK subfamily","Un
c-51-like kinase (ULK) family","Interleukin-1 receptor-associated kinase (IRAK) family","Casein kinase 2 (CK2) family","BRSK subfamily","CDK1 subfamily","RSK subfamily","p70 subfamily","CDK5 subfamily
","CDK7 subfamily","MKN subfamily","ABC1-B subfamily","Erk7 subfamily","FRAY subfamily","NAK family","CDK4 subfamily","CHK1 subfamily","MST subfamily","CAMKK family","NuaK subfamily","SNRK subfamily",
"NIM1 subfamily","Rho kinase","Dyrk1 subfamily","Numb-associated kinase (NAK) family","NinaC subfamily","IRE family","Other-unique family","NKF1 family","PRP4 subfamily","MSK subfamily","Receptor inte
racting protein kinase (RIPK) family","WEE family","STE20 subfamily","Opsin/rhodopsin kinases","NKF4 family","GRK4 subfamily","MELK subfamily","Eta subfamily","IKK family","TTK family","HUNK subfamily
","Type XII RTKs: TIE family of angiopoietin receptors","Tec family","Type I receptor serine/threonine kinases","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal gro
wth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Src family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","MLK subfamily","Type IV RTKs: VEGF (vascular endothel
ial growth factor) receptor family","LIMK subfamily","Csk family","GCN2 subfamily","TAK1 subfamily","Fak family","Syk family","Type II RTKs: Insulin receptor family","Fer family","HH498 subfamily","Ab
l family","Ack family","Janus kinase (JakA) family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family",
"Type VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Type XVII RTKs: ROS re
ceptors","Type II receptor serine/threonine kinases","LZK subfamily","Type IX RTKs: MuSK"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Gene expression (Transcription)","Metabolism of RNA","Cell Cycle",Disease,"Developmental Biology","Programmed Cell Death",Hemostasis,"Cellular responses to exte
rnal stimuli","Neuronal System","Metabolism of proteins","Muscle contraction",Autophagy,Metabolism,"Extracellular matrix organization","Circadian Clock","Organelle biogenesis and maintenance","DNA Rep
air","Vesicle-mediated transport","MAPK family signaling cascades","Innate Immune System","RNA Polymerase II Transcription","rRNA processing","Signaling by TGFB family members",Mitotic,"Infectious dis
ease","Signaling by GPCR","Nervous system development",Apoptosis,"Signaling by Receptor Tyrosine Kinases","Cell surface interactions at the vascular wall","Intracellular signaling by second messengers
","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Cellular responses to stress","Transmission across Chemical Synapses","Disor
ders of Developmental Biology","Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Signaling by Rho GTPases",Translation,"Signaling by Hedgehog","Cardiac conduction","MTOR signallin
g",Macroautophagy,"Signaling by Hippo","Metabolism of lipids","Platelet homeostasis","Non-integrin membrane-ECM interactions","Metabolism of carbohydrates","Cilium Assembly","Unfolded Protein Response
 (UPR)","DNA Double-Strand Break Repair","Signaling by NODAL","Cell Cycle Checkpoints","Membrane Trafficking","ECM proteoglycans","MAPK1/MAPK3 signaling","Fc epsilon receptor (FCERI) signaling","Gener
ic Transcription Pathway","rRNA processing in the nucleus and cytosol","Signaling by BMP","Mitotic G2-G2/M phases","Leishmania infection","GPCR downstream signalling","Axon guidance","Caspase activati
on via extrinsic apoptotic signalling pathway","Signaling by NTRKs","HIV Infection","DAG and IP3 signaling","Signaling by VEGF","Oncogenic MAPK signaling","Signaling by Interleukins","Response of EIF2
AK4 (GCN2) to amino acid deficiency","Cellular Senescence","Neurotransmitter receptors and postsynaptic signal transmission","Disorders of Nervous System Development","Toll-like Receptor Cascades","M 
Phase","Signaling by PTK6","TCR signaling","PIP3 activates AKT signaling","Signaling by KIT in disease","RHO GTPase Effectors","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","tRNA A
minoacylation","Signaling by Insulin receptor","Hedgehog 'on' state","Interferon Signaling","Regulation of mitotic cell cycle","Ion homeostasis","Signaling by MST1","mTORC1-mediated signalling","Selec
tive autophagy","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by TGF-beta Receptor Complex in Cancer","Phospholipid metabolism","Nitric oxide stimulates guanylate cycl
ase","Signaling by PDGFR in disease","Glycogen metabolism","Signaling by FGFR","Anchoring of the basal body to the plasma membrane","Apoptotic execution phase","Signaling by FGFR in disease","Sphingol
ipid metabolism","IRE1alpha activates chaperones","Homology Directed Repair","Regulation of signaling by NODAL","G2/M Checkpoints","Signaling by ERBB2","Fcgamma receptor (FCGR) dependent phagocytosis"
,"trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","Clathrin-mediated endocytosis","RAF/MAP kinase cascade","FCERI mediated Ca+2 mobilization","Transcriptional Regulation by TP53","Major pa
thway of rRNA processing in the nucleolus and cytosol","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by VENTX","G alpha (q) signalling events","EPH-Ephrin sig
naling","Signaling by ROBO receptors","Parasite infection","Caspase activation via Dependence Receptors in the absence of ligand","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Hos
t Interactions of HIV factors","CaM pathway","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Signaling by RAS mutants",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Oxidative Stress Induced Se
nescence","Activation of NMDA receptors and postsynaptic events","Pervasive developmental disorders","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Prophase","Toll 
Like Receptor 4 (TLR4) Cascade","PTK6 promotes HIF1A stabilization","Generation of second messenger molecules","Negative regulation of the PI3K/AKT network","Drug resistance of KIT mutants","RHO GTPas
es activate PKNs","Mitotic Metaphase and Anaphase","Interleukin-2 family signaling","G1 Phase","Cytosolic tRNA aminoacylation","Insulin receptor signalling cascade","Antiviral mechanism by IFN-stimula
ted genes","PTK6 Down-Regulation","APC/C-mediated degradation of cell cycle proteins","RET signaling",Mitophagy,"IGF1R signaling cascade","Loss of Function of SMAD2/3 in Cancer","PI Metabolism","HIV L
ife Cycle","cGMP effects","Interferon alpha/beta signaling","Drug resistance of PDGFR mutants","Glycogen breakdown (glycogenolysis)","G alpha (i) signalling events","Signaling by FGFR4","Apoptotic cle
avage of cellular proteins","Signaling by FGFR1 in disease","Signaling by FGFR3 in disease","Sphingolipid de novo biosynthesis","Toll Like Receptor 2 (TLR2) Cascade","PTEN Regulation","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","L1CAM interactions","G2/M DNA damage checkpoint","Signaling by FGFR2 in disease","Downregulation of ERBB2 signaling","RHO GTPases activat
e PAKs","Role of phospholipids in phagocytosis","Golgi Associated Vesicle Biogenesis","Interleukin-1 family signaling","G0 and Early G1","Cargo recognition for clathrin-mediated endocytosis","Regulati
on of TP53 Activity","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","EPHA-mediated growth cone collapse
","Activation of RAC1","Leishmania phagocytosis","RUNX1 regulates transcription of genes involved in BCR signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis"
,"Calmodulin induced events","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Signaling downstream of RAS mutants","EPHB-mediated forward signaling","Post NMDA receptor activatio
n events","Loss of function of MECP2 in Rett syndrome","VEGF binds to VEGFR leading to receptor dimerization","MyD88 cascade initiated on plasma membrane","Nuclear Envelope Breakdown","MyD88-independe
nt TLR4 cascade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Dasatinib-resistant KIT mutants","CRMPs in Sema3A signaling","Mitotic Anaphase","Interleukin-2 signaling","Role of ABL in ROBO-SLIT s
ignaling","Cyclin D associated events in G1","IRS-mediated signalling","ISG15 antiviral mechanism","Signalling to ERK5","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","
Receptor Mediated Mitophagy","IRS-related events triggered by IGF1R","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Synthesis of PIPs at the plasma membrane","Late Phase of HIV Life Cycle","Regula
tion of IFNA signaling","Imatinib-resistant PDGFR mutants","Visual phototransduction","Downstream signaling of activated FGFR4","RAS processing","FGFR1 mutant receptor activation","Signaling by FGFR3 
point mutants in cancer","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of PTEN stability and activity","HDR through Homologous Recombination (HRR)","Recycling pathway of L1","Ephrin signaling","A
ssembly and cell surface presentation of NMDA receptors","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Interleukin-15 signaling","FGFR2 mutant receptor activation","Activated PKN1 
stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Interleukin-1 signaling","Synthesis of PIPs at the Golgi membrane","Activation of TRKA receptors","Regulation of TP53
 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organization from the centrosome","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivati
on by Gastrin","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis","Signalling to RAS","Nef and signal transduction","PKA-mediated phosphorylation of CREB","Sema4D induced cell migration a
nd growth-cone collapse","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of phosphorylation of MECP2 at T308","MAP kinase activation","Activation of NIMA Kinas
es NEK9",NEK6,NEK7,"TRIF(TICAM1)-mediated TLR4 signaling","Separation of Sister Chromatids","PI3K Cascade","APC/C:Cdc20 mediated degradation of mitotic proteins","Prolonged ERK activation events","Tra
nscription of the HIV genome","Regulation of TP53 Activity through Acetylation","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surface receptors by
 recruiting them to clathrin adapters","The phototransduction cascade","CD163 mediating an anti-inflammatory response","FRS-mediated FGFR4 signaling","Signaling by activated point mutants of FGFR1","F
GFR3 mutant receptor activation","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","Activation of RAC1 downstream of NMDARs","MyD88:MAL(TIRAP) cascade initiated
 on plasma membrane","Long-term potentiation","Homologous DNA Pairing and Strand Exchange","Activated point mutants of FGFR2","NGF-independant TRKA activation","Loss of Nlp from mitotic centrosomes","
p38MAPK events","PKA activation","Ras activation upon Ca2+ influx through NMDA receptor","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","MAPK targets/ Nuclear e
vents mediated by MAP kinases","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","APC:Cdc20 mediated degradation of cell cycle proteins prior
 to satisfation of the cell cycle checkpoint","RSK activation","ARMS-mediated activation","HIV Transcription Elongation","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation",Inactivati
on,"recovery and regulation of the phototransduction cascade","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","Presynaptic phase of homologo
us DNA pairing and strand exchange","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated deg
radation of Cyclin A","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex c
ontaining HIV-1 Tat"}

> <broad_targets>
{ALK,INSR}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{761439-42-3,761439423,NVP-TAE684,NVPTAE684,TAE684,"NVP-TAE 684","NVPTAE 684",TAE-684,"TAE684 (NVP-TAE684)","TAE684 (NVPTAE684)","TAE 684",UNII-EH1713MN4K,UNIIEH1713MN4K,CHEMBL509032,EH1713MN4K,C30H40
ClN7O3S,NVT-TAE-684,NVTTAE684,GUI,Kinome_1205,Kinome1205,Kinome-1205,"Kinome 1205",PubChem16769,cc-17,cc17,MLS006010970,"NVP TAE 684",NVP-TAE684/,NVPTAE684/,SCHEMBL282775,GTPL,T2251,S1108,"NVP TAE684"
}

> <pdid>
PD003442

> <targets>
{ALK}

> <classes>
{}

> <pubchem_cids>
{16038120}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19355

> <plate>
PLATE 009

> <well>
M19

> <supplier_cmpd_name>
BTB06584

> <ctcr_id>
11872

> <supplier_cmpd_id>
T1940

> <smiles>
[O-][N+](=O)c1c(OC(=O)c2ccc(Cl)cc2)cc(cc1)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP5F1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{BTB06584,219793-45-0,219793450,"AHAS inhibitor","2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate","2nitro5(phenylsulfonyl)phenyl 4chlorobenzoate","(5-(benzenesulfonyl)-2-nitrophenyl) 4-chlorobenzoa
te","(5(benzenesulfonyl)2nitrophenyl) 4chlorobenzoate","5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate","5(benzenesulfonyl)2nitrophenyl 4chlorobenzoate",C19H12ClNO6S,Oprea1_170890,Oprea1170890,Opr
ea1-170890,"Oprea1 170890","AHAS inhibitor(BTB06",T1940}

> <pdid>
PD010306

> <targets>
{ATPase,Acetohydroxyacid synthase,ATP Synthase}

> <classes>
{Endocrinology/Hormones,Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2799764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9296   -5.8777    0.0000 S   0  0
    6.3036   -4.8212    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    6.6392   -8.7754    0.0000 C   0  0
    6.0312   -7.4042    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10 20  1  0
 20  7  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19356

> <plate>
PLATE 009

> <well>
M20

> <supplier_cmpd_name>
ALK5 Inhibitor IV

> <ctcr_id>
11904

> <supplier_cmpd_id>
T3031

> <smiles>
Cc1cccc(c2c(cn(C(=S)Nc3ccccc3)n2)c2ccnc3ccccc23)n1

> <pd_targets>
{FFP,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{909910-43-6,909910436,"A 83-01","A 8301",A-83-01,A8301,A83-01,3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide,3(6methylpyridin2yl)Nphenyl4quinolin4ylpyrazole1carbothioamide
,"TGF-beta inhibitor A-83-01","TGFbeta inhibitor A8301",C25H19N5S,"ALK5 Inhibitor IV","TGFss inhibitor A-83-01","TGFss inhibitor A8301",cc-656,cc656,SCHEMBL142081,CHEMBL1170377,AOB,T3031}

> <pdid>
PD012947

> <targets>
{ALK4,ALK5,ALK7}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{16218924}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 C   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -3.9214    8.2433    0.0000 C   0  0
   -2.5659    7.6313    0.0000 N   0  0
   -1.5696    8.7526    0.0000 N   0  0
   -2.3282   10.0467    0.0000 N   0  0
   -3.7933    9.7250    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19357

> <plate>
PLATE 009

> <well>
M21

> <supplier_cmpd_name>
Fimasartan

> <ctcr_id>
11148

> <supplier_cmpd_id>
T2322

> <smiles>
S=C(N(C)C)Cc1c(=O)n(c(nc1C)CCCC)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{AKOS016011331,CCG-269705,CCG269705,CS-3509,CS3509,DB09279,FIMASARTAN,247257-48-3,247257483,"Fimasartan (INN)",UNII-P58222188P,UNIIP58222188P,CHEMBL1951143,Kanarb,P58222188P,BR-A657,BRA657,BR-A-657.K,
BRA657.K,PubChem24450,C27H31N7OS,SCHEMBL2229436,SCHEMBL20126833,DTXSID80179460,CHEBI:136044,BCP11616,EX,T2322,Fimasartan}

> <pdid>

> <targets>
{AGTR1,Angiotensin Receptor,Apoptosis}

> <classes>
{Endocrinology/Hormones,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{9870652}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 62  0  0  0  0            999 V2000
   -7.7836   -6.0202    0.0000 C   0  0
   -7.7866   -4.5202    0.0000 C   0  0
   -6.4889   -3.7663    0.0000 O   0  0
   -6.4919   -2.2655    0.0000 C   0  0
   -7.7927   -1.5185    0.0000 O   0  0
   -5.1942   -1.5116    0.0000 C   0  0
   -5.1972   -0.0108    0.0000 C   0  0
   -3.8995    0.7431    0.0000 C   0  0
   -2.5987   -0.0038    0.0000 O   0  0
   -3.9026    2.2439    0.0000 O   0  0
   -2.6048    2.9978    0.0000 C   0  0
   -2.6058    4.4978    0.0000 C   0  0
   -1.3072    5.2487    0.0000 C   0  0
   -0.0077    4.4995    0.0000 C   0  0
    1.2909    5.2503    0.0000 C   0  0
   -0.0067    2.9995    0.0000 O   0  0
   -1.3053    2.2486    0.0000 C   0  0
   -1.3013    0.7478    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2989   -2.2502    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3031   -3.7508    0.0000 O   0  0
    0.0054   -4.5047    0.0000 C   0  0
    0.0062   -6.0048    0.0000 C   0  0
   -1.2923   -6.7556    0.0000 C   0  0
   -2.6089   -7.4744    0.0000 C   0  0
    0.0081   -7.4632    0.0000 O   0  0
    0.0836   -8.9613    0.0000 C   0  0
   -2.5918   -6.0065    0.0000 C   0  0
   -3.8904   -6.7573    0.0000 O   0  0
   -2.5928   -4.5065    0.0000 C   0  0
   -3.8923   -3.7573    0.0000 C   0  0
   -1.2943   -3.7556    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000   -2.2500    0.0000 C   0  0
    6.4969   -3.7508    0.0000 C   0  0
    5.1968   -4.4990    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.7644   -2.9996    0.0000 C   0  0
    9.0812   -0.7199    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    9.0989    0.7502    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
   -0.0164    1.4691    0.0000 C   0  0
    2.6163    1.4692    0.0000 O   0  0
   -3.9045    5.2501    0.0000 N   0  0
   -3.9033    6.7501    0.0000 C   0  0
   -5.2043    4.5015    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 24  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 19  1  0
 55 56  1  0
 55 57  1  0
 12 58  1  0
 58 59  1  0
 58 60  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19358

> <plate>
PLATE 009

> <well>
M22

> <supplier_cmpd_name>
Erythromycin ethylsuccinate

> <ctcr_id>
7033

> <supplier_cmpd_id>
T0474

> <smiles>
CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C

> <pd_targets>
{AMPC,RECD,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{ABCB1,ALB,CYP3A4,CYP51A1,KCNH2,MLNR,SLC47A1}

> <broad_moa>
{"cytochrome P450 inhibitor","protein synthesis inhibitor"}

> <synonyms>
{"Erythromycin ethyl succinate",1264-62-6,1264626,"Erythromycin, 2'-(ethyl butanedioate)","Erythromycin, 2'(ethyl butanedioate)",ST075191,NCGC00183038-01,NCGC0018303801,CPD001491659,CHEMBL4550869,CHEB
I:94382,HMS3259M20,STK177309,AKOS005410741,MCULE-7434719386,MCULE7434719386,NC00597,SMP2_000005,SMP2000005,SMP2-000005,"SMP2 000005",FT-0625701,FT0625701,5,6-tetrahydr,6tetrahydr,T0474,SAM002564242,"E
rythromycin ethylsuccinate"}

> <pdid>
PD002346

> <targets>
{Antibiotic,Autophagy,Bacterial,HIV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{3256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19359

> <plate>
PLATE 009

> <well>
N3

> <supplier_cmpd_name>
Ethylparaben

> <ctcr_id>
5059

> <supplier_cmpd_id>
T0834

> <smiles>
CCOC(=O)c1ccc(O)cc1

> <pd_targets>
{CA12,CA2,ESR2,ESR1,CA7,CA1,CA9,CA14}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Lyase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 2","N
uclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Gene expression (Transcription)","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2
/CO2 exchange in erythrocytes","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Erythrocytes take 
up carbon dioxide and release oxygen","PIP3 activates AKT signaling","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Negative regulation of the PI3K/AKT net
work","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regula
tes estrogen receptor mediated transcription","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Ethylparaben,"ETHYL 4-HYDROXYBENZOATE","ETHYL 4HYDROXYBENZOATE",120-47-8,120478,"Ethyl paraben","Ethyl p-hydroxybenzoate","Ethyl phydroxybenzoate",Mycocten,"4-Hydroxybenzoic acid ethyl ester","4Hydro
xybenzoic acid ethyl ester","Ethyl parasept","Ethyl parahydroxybenzoate",Easeptol,"Ethyl butex","p-Hydroxybenzoic acid ethyl ester","pHydroxybenzoic acid ethyl ester",T0834,1400151,"ETHYL PARABEN"}

> <pdid>
PD002502

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{8434}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19360

> <plate>
PLATE 009

> <well>
N4

> <supplier_cmpd_name>
Tyramine

> <ctcr_id>
4194

> <supplier_cmpd_id>
T3095

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{adrenergic agonist,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 67  0  0  1  0            999 V2000
    8.8875    3.1996    0.0000 C   0  0
    7.6000    2.4300    0.0000 C   0  0  2  0  0  0
    6.2900    3.1700    0.0000 O   0  0
    5.0100    2.4600    0.0000 C   0  0
    5.0211    0.9600    0.0000 O   0  0
    3.7400    3.1400    0.0000 C   0  0
    2.4600    2.4600    0.0000 C   0  0  2  0  0  0
    2.4464    0.9601    0.0000 O   0  0
    1.1800    3.1700    0.0000 C   0  0
    0.0000    2.4600    0.0000 C   0  0  2  0  0  0
    0.0521    0.9609    0.0000 O   0  0
   -1.3900    3.1700    0.0000 C   0  0
   -2.6200    2.4600    0.0000 C   0  0  2  0  0  0
   -2.6061    0.9601    0.0000 O   0  0
   -3.8500    3.1400    0.0000 C   0  0
   -5.1800    2.4300    0.0000 C   0  0
   -6.4600    3.1400    0.0000 C   0  0  1  0  0  0
   -6.4503    4.6400    0.0000 O   0  0
   -7.7800    2.4300    0.0000 C   0  0  2  0  0  0
   -7.8372    0.9311    0.0000 O   0  0
   -9.0600    3.2500    0.0000 C   0  0
  -10.2600    2.4100    0.0000 C   0  0  2  0  0  0
  -10.3367    3.9080    0.0000 O   0  0
  -11.5700    3.1400    0.0000 C   0  0
  -12.8500    2.4100    0.0000 C   0  0  2  0  0  0
  -14.1470    3.1634    0.0000 O   0  0
  -12.8500    0.9200    0.0000 C   0  0  2  0  0  0
  -11.6000    0.2200    0.0000 C   0  0  2  0  0  0
  -11.5700   -1.2300    0.0000 C   0  0
  -10.1600   -2.0000    0.0000 C   0  0  1  0  0  0
  -10.1710   -3.5010    0.0000 O   0  0
  -11.4756   -4.2429    0.0000 C   0  0  1  0  0  0
  -12.7682   -3.4817    0.0000 O   0  0
  -14.0737   -4.2204    0.0000 C   0  0  1  0  0  0
  -15.3662   -3.4591    0.0000 C   0  0
  -14.0867   -5.7203    0.0000 C   0  0  2  0  0  0
  -15.3922   -6.4590    0.0000 O   0  0
  -12.7942   -6.4816    0.0000 C   0  0  1  0  0  0
  -12.8073   -7.9815    0.0000 N   0  0
  -11.4887   -5.7429    0.0000 C   0  0  1  0  0  0
  -10.1963   -6.5042    0.0000 O   0  0
   -8.7700   -1.2900    0.0000 C   0  0
   -7.4200   -2.0400    0.0000 C   0  0
   -6.0400   -1.3600    0.0000 C   0  0
   -4.6800   -2.1000    0.0000 C   0  0
   -3.3000   -1.4100    0.0000 C   0  0
   -1.9200   -2.1500    0.0000 C   0  0
   -0.5900   -1.4700    0.0000 C   0  0
    0.7100   -2.2200    0.0000 C   0  0
    2.0600   -1.5700    0.0000 C   0  0
    3.4200   -2.2700    0.0000 C   0  0
    4.7600   -1.5800    0.0000 C   0  0
    6.1600   -2.3300    0.0000 C   0  0
    7.5400   -1.6300    0.0000 C   0  0
    8.8600   -2.4100    0.0000 C   0  0
   10.2600   -1.6800    0.0000 C   0  0  2  0  0  0
   11.5931   -2.3677    0.0000 C   0  0
    9.9400    0.6300    0.0000 C   0  0  1  0  0  0
   11.0118    1.6794    0.0000 O   0  0
    7.6300    1.0000    0.0000 C   0  0  1  0  0  0
    6.4988    0.0149    0.0000 C   0  0
  -10.2900    0.9200    0.0000 O   0  0
  -14.1386    0.1501    0.0000 C   0  0
  -14.1154   -1.3497    0.0000 O   0  0
  -15.4493    0.8795    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 32  1  0
 40 41  1  6
 30 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  6
 58 60  1  0
 60  2  1  0
 60 61  1  1
 28 62  1  0
 62 22  1  0
 27 63  1  6
 63 64  1  0
 63 65  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19361

> <plate>
PLATE 009

> <well>
N5

> <supplier_cmpd_name>
Nystatin

> <ctcr_id>
7170

> <supplier_cmpd_id>
T1678

> <smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)
=O

> <pd_targets>
{HSD17B10,FFP,LMNA,CYP2C19,CTDSP1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase,Protease,"Cytochrome P450",Phosphatase,"Cysteine protease","Cytochrome P450 family 2","Protein Phosphatase","Cysteine protease CA clan","Cyto
chrome P450 family 2C","Serine/threonine protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Biological oxidations","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{nystatin,"Nystatin (Fungicidin)",SCHEMBL10073781,1400-61-9,1400619,s1934,AKOS024464748,ZINC252517950,CCG-270578,CCG270578,NCGC00386193-01,NCGC0038619301,Q251005,S1934}

> <pdid>
PD014628

> <targets>
{Others,Antibiotic,Apoptosis,Fungal}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{44424838}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19362

> <plate>
PLATE 009

> <well>
N6

> <supplier_cmpd_name>
Paeonol

> <ctcr_id>
4879

> <supplier_cmpd_id>
T2900

> <smiles>
COc1ccc(C(C)=O)c(O)c1

> <pd_targets>
{CYP3A4,HPGD,MAPK1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK fami
ly","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP 
kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of maresins","Biosynthesis of D-series resolvins","MyD88 casca
de initiated on plasma membrane","Biosynthesis of maresin-like SPMs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{PAEONOL,552-41-0,552410,2'-Hydroxy-4'-methoxyacetophenone,2'Hydroxy4'methoxyacetophenone,1-(2-Hydroxy-4-methoxyphenyl)ethanone,1(2Hydroxy4methoxyphenyl)ethanone,Peonol,2-Hydroxy-4-methoxyacetophenone
,2Hydroxy4methoxyacetophenone,1-(2-hydroxy-4-methoxyphenyl)ethan-1-one,1(2hydroxy4methoxyphenyl)ethan1one,"Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-","Ethanone, 1(2hydroxy4methoxyphenyl)","Resacetophen
one-4-methyl ether","Resacetophenone4methyl ether",MF,T2900,1601021,Paeonol}

> <pdid>
PD000445

> <targets>
{Autophagy,Monoamine Oxidase}

> <classes>
{antibacterial,Autophagy,Neuronal Signaling}

> <pubchem_cids>
{11092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
   -2.6144    7.4986    0.0000 C   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 C   0  0
   -1.3046    3.7523    0.0000 C   0  0
   -2.6015    2.9986    0.0000 N   0  0
   -3.9027    3.7449    0.0000 C   0  0
   -3.9070    5.2449    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0  1  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1941   -1.5076    0.0000 C   0  0
   -5.1915   -3.0076    0.0000 C   0  0
   -3.8912   -3.7553    0.0000 C   0  0
   -2.5934   -3.0030    0.0000 C   0  0
   -2.5961   -1.5030    0.0000 C   0  0
   -1.2983   -0.7507    0.0000 F   0  0
   -3.8885   -5.2553    0.0000 F   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 N   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -1.3005    0.7492    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 13 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  9 24  1  6
  8 25  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19363

> <plate>
PLATE 009

> <well>
N7

> <supplier_cmpd_name>
Efinaconazole

> <ctcr_id>
11152

> <supplier_cmpd_id>
T2333

> <smiles>
C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CYP51A1}

> <broad_moa>
{"lanosterol demethylase inhibitor"}

> <synonyms>
{EFINACONAZOLE,164650-44-6,164650446,KP-103,KP103,JUBLIA,UNII-J82SB7FXWB,UNIIJ82SB7FXWB,J82SB7FXWB,CHEBI:82718,164905-19-5,164905195,"Kp 103","Efinaconazole (USAN:INN)",efinaconazol,efinaconazolum,IDP
-108,IDP108,"Clenafin (TN)","Jublia (TN)",Efinaconazole(KP-103),Efinaconazole(KP103),"Efinaconazole; KP-1","Efinaconazole; KP1",T2333,Efinaconazole}

> <pdid>
PD009395

> <targets>
{Antifungal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{489181}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    8.8933   -2.6293    0.0000 H   0  3
    6.3933   -2.6293    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19364

> <plate>
PLATE 009

> <well>
N8

> <supplier_cmpd_name>
Pargyline

> <ctcr_id>
5871

> <supplier_cmpd_id>
T0300

> <smiles>
[H+].[Cl-].CN(CC#C)Cc1ccccc1

> <pd_targets>
{MAOB,MAOA,ALDH2,TSHR,LMNA,ADRA1A,CYP3A4,ALDH1A1,BLM,PYCR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)",
"Cytochrome P450 family 3","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","1.-.-.- Oxidoreductases","G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors",Adrenoceptors,"CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Signal Transduction","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Signaling by GPCR","
Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Neurotransmitter clearance","Leishmania infection","M Pha
se","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Glutamate and glutamine metabolism","Amine Oxidase reactions","Serotonin clearance fro
m the synaptic cleft","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Metabolism of serotonin","Anti-inflammatory response fa
vouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory c
ytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation"
,"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS015901137,"Pargyline hydrochloride",306-07-0,306070,"N-Methyl-N-propargylbenzylamine hydrochloride","NMethylNpropargylbenzylamine hydrochloride","Pargyline HCl",Eutonyl-ten,Eutonylten,"N-benzyl-N
-methylprop-2-yn-1-amine hydrochloride","NbenzylNmethylprop2yn1amine hydrochloride","N-Methyl-N-2-propynylbenzylamine hydrochloride","NMethylN2propynylbenzylamine hydrochloride",Par,T0300,1500462,Pres
tw-183,Pargyline,"PARGYLINE HYDROCHLORIDE"}

> <pdid>
PD009438

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657188,9373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 57  0  0  1  0            999 V2000
    8.5540   -0.3292    0.0000 C   0  0
    7.0615   -0.4789    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0  1  0  0  0
    7.3222   -3.0635    0.0000 C   0  0  2  0  0  0
    6.7075   -4.4318    0.0000 C   0  0
    8.8145   -2.9122    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4068    5.9800    0.0000 O   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0067    5.9672    0.0000 C   0  0  2  0  0  0
  -14.3561    5.3419    0.0000 C   0  0
  -15.3634    6.4534    0.0000 O   0  0
  -14.6175    7.7548    0.0000 C   0  0  1  0  0  0
  -13.1493    7.4476    0.0000 C   0  0
  -13.7278    8.9469    0.0000 C   0  0
  -12.2347    8.7954    0.0000 N   0  0
  -11.2423    9.9021    0.0000 C   0  0
   -9.8781    9.2784    0.0000 N   0  0
  -10.0497    7.7883    0.0000 C   0  0
  -11.5199    7.4910    0.0000 N   0  0
  -16.0999    7.8821    0.0000 C   0  0
  -16.9583    6.6520    0.0000 C   0  0
  -18.4528    6.7804    0.0000 C   0  0
  -19.0889    8.1389    0.0000 C   0  0
  -20.5834    8.2672    0.0000 F   0  0
  -18.2305    9.3690    0.0000 C   0  0
  -16.7360    9.2406    0.0000 C   0  0
  -15.8776   10.4707    0.0000 F   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 34 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 34 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 42  1  0
 48 49  1  0
 28 50  1  0
 50 51  2  0
 51 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19365

> <plate>
PLATE 009

> <well>
N9

> <supplier_cmpd_name>
Posaconazole

> <ctcr_id>
7110

> <supplier_cmpd_id>
T6211

> <smiles>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4

> <pd_targets>
{CYP11B2,CYP17A1,CYP3A4,CYP51B,CYP11B1,CYP19A1,CYP51,ERG11,CYP2C9,CYP8B1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 51","Cytoch
rome P450 family 19","Cytochrome P450 family 2","ATP-binding cassette","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 51A","Cytochrome P4
50 family 19A","Cytochrome P450 family 2C","ABCB subfamily","Cytochrome P450 11B2","Cytochrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 51A1","Cytochrome P450 11B1","Cytochrome P450 19A1","Cy
tochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset",CYP5,"CYP7 and CYP8
 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P
450 - arranged by substrate type","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Endogenous sterols","Androgen biosynthesis","Biosynthesis of
 maresins",Xenobiotics,"Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{PB30668,NCGC00274060-02,NCGC0027406002,Posaconazole,171228-49-2,171228492,Noxafil,"Sch 56592",SCH56592,SCH-56592,"Posaconazole SP","Schering 56592",UNII-6TK1G07BHZ,UNII6TK1G07BHZ,6TK1G07BHZ,CHEMBL139
7,CHEBI:64355,pasaconazole,"Posaconazole (USAN:INN:BAN)","HSDB 7421",C37H42F2N8O4,Noxaf,T6211,S1257}

> <pdid>
PD011039

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{468595}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
   -2.0571    7.3100    0.0000 O   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9444    5.4113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19366

> <plate>
PLATE 009

> <well>
N10

> <supplier_cmpd_name>
Furazolidone

> <ctcr_id>
3514

> <supplier_cmpd_id>
T0751

> <smiles>
[O-][N+](=O)c1oc(cc1)C=NN2CCOC2=O

> <pd_targets>
{LMNA,MAPT,TP53,ATM,FFP,ALDH1A1,ALOX15,RORC}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,Kinase,Transferase,Oxidoreductase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Nuclear hormone receptors",Atypical,Lipoxygenases,"1F. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases 
(PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Biological oxidations","Metabolism of lipids","RN
A Polymerase II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Biosynthesis of spe
cialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoin
t","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Mitotic Anaphase","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosyn
thesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-
derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{furazolidone,67-45-8,67458,"2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)-","2Oxazolidinone, 3(((5nitro2furanyl)methylene)amino)",Furazolidona,Furazolidonum,Furazolidone-d4,Furazolidoned4,
"NF 180 custom mix ten",UNII-5J9CPU3RE0,UNII5J9CPU3RE0,5J9CPU3RE0,CHEBI:5195,Nifurazolidonum,Furazolum,Prestwick_1067,Prestwick1067,Prestwick-1067,"Prestwick 1067",Spectrum_001098,Spectrum001098,Spect
rum-001098,"Spectrum 001098",Prestw-808,Furazolidone}

> <pdid>
PD002325

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{3435}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.7248   -1.2135    0.0000 B   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    3.1882   -2.6401    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  7 10  1  0
  1 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19367

> <plate>
PLATE 009

> <well>
N11

> <supplier_cmpd_name>
Tavaborole

> <ctcr_id>
11244

> <supplier_cmpd_id>
T3349

> <smiles>
B1(c2c(CO1)cc(cc2)F)O

> <pd_targets>
{CDC60,CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Ligase,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleuk
ins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{Tavaborole,174671-46-6,174671466,"174671 46 6",AN-2690,AN2690,"AN 2690","5-FLUOROBENZO(C)(1,2)OXABOROL-1(3H)-OL","5FLUOROBENZO(C)(1,2)OXABOROL1(3H)OL","5 FLUOROBENZO(C)(1,2)OXABOROL 1(3H) OL","2,1-Be
nzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy-","2,1Benzoxaborole, 5fluoro1,3dihydro1hydroxy",T4040,T3349,AN2718}

> <pdid>
PD009394

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11499245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19368

> <plate>
PLATE 009

> <well>
N12

> <supplier_cmpd_name>
Moclobemide

> <ctcr_id>
4211

> <supplier_cmpd_id>
T0084

> <smiles>
Clc1ccc(cc1)C(=O)NCCN2CCOCC2

> <pd_targets>
{MAOA,MAOB,KCNH2,HTR1A,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Potassium channels","Small molecule receptor (family A GPCR)","Voltage-gated
 potassium channel","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Catecholamine turnover","Voltage-gated ion channels","G protein-coupled receptors","Potassium channels","5-Hydroxytryptamine receptors","Voltage-gated potassium chan
nels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Signal Transduction","Biological oxidations","Cardiac conduction","Signaling by GPCR","Phase I - Functionalization of compounds","Phase 3 - rapid repolarisation","GPC
R ligand binding","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Amine ligand-binding 
receptors","Serotonin receptors"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{moclobemide,71320-77-9,71320779,Aurorix,Moclobemid,Manerix,Moclamine,Moclaime,Moclobemidum,Moclamide,Moclobemida,4-chloro-N-(2-morpholinoethyl)benzamide,4chloroN(2morpholinoethyl)benzamide,"Moclobemi
dum (INN-Latin)","Moclobemidum (INNLatin)","Moclobemida (INN-Spanish)","Moclobemida (INNSpanish)",p-Chloro-N-(2-morpholinoethyl)benzamide,pChloroN(2morpholinoethyl)benzamide,Mo,T0084,SAM001246614,Pres
tw-353,Moclobemide,CPD000012114}

> <pdid>
PD003171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4235}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    8.9999   -3.3741    0.0000 Cl  0  0
    6.4992   -0.7414    0.0000 C   0  0
    5.2010   -1.4929    0.0000 S   0  0
    3.8999   -0.7448    0.0000 C   0  0
    2.6010   -1.4966    0.0000 C   0  0
    2.6000   -2.9975    0.0000 C   0  0
    3.9008   -3.7446    0.0000 C   0  0
    3.9042   -5.2446    0.0000 C   0  0
    2.6068   -5.9975    0.0000 C   0  0
    1.3061   -5.2504    0.0000 C   0  0
    1.3027   -3.7504    0.0000 C   0  0
   -0.0003   -3.0057    0.0000 O   0  0
   -1.2973   -3.7609    0.0000 C   0  0
   -2.6002   -3.0161    0.0000 C   0  0
   -3.8972   -3.7713    0.0000 C   0  0
   -5.2002   -3.0265    0.0000 C   0  0
   -6.4965   -3.7813    0.0000 C   0  0
    1.3021   -0.7447    0.0000 N   0  0
   -0.0501   -1.3643    0.0000 C   0  0
   -1.0526   -0.2485    0.0000 C   0  0
   -0.3012    1.0497    0.0000 N   0  0
    1.1656    0.7363    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19369

> <plate>
PLATE 009

> <well>
N13

> <supplier_cmpd_name>
Neticonazole Hydrochloride

> <ctcr_id>
12635

> <supplier_cmpd_id>
T4985

> <smiles>
Cl.CS\C=C(/c1ccccc1OCCCCC)n2ccnc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"neticonazole hydrochloride",UNII-PKF582ZH6P,UNIIPKF582ZH6P,Atolant,130773-02-3,130773023,"Neticonazole (hydrochloride)",PKF582ZH6P,"Neticonazole hydrochloride (JAN)",1-((E)-2-methylsulfanyl-1-(2-pen
toxyphenyl)ethenyl)imidazole;hydrochloride,1((E)2methylsulfanyl1(2pentoxyphenyl)ethenyl)imidazole;hydrochloride,SS717,New,T4985,"Neticonazole Hydrochloride"}

> <pdid>
PD067937

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5282432}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 69  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -5.2005   -2.9975    0.0000 C   0  0
   -6.5007   -3.7455    0.0000 C   0  0
   -7.7985   -2.9934    0.0000 C   0  0
   -7.7962   -1.4934    0.0000 C   0  0
   -9.0963   -0.7436    0.0000 O   0  0
  -10.3962   -1.4938    0.0000 C   0  0
  -10.3934   -2.9939    0.0000 O   0  0
  -11.6911   -3.7463    0.0000 C   0  0
  -11.6852   -5.2471    0.0000 C   0  0
  -10.3837   -5.9929    0.0000 O   0  0
  -12.9915   -2.9987    0.0000 C   0  0
  -14.2891   -3.7512    0.0000 O   0  0
  -12.9943   -1.4987    0.0000 C   0  0
  -14.2947   -0.7512    0.0000 O   0  0
  -11.6967   -0.7463    0.0000 C   0  0
  -11.6995    0.7537    0.0000 O   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.7914    1.5066    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -5.1910    3.0025    0.0000 C   0  0
   -6.4888    3.7545    0.0000 O   0  0
   -3.8907    3.7504    0.0000 C   0  0
   -2.5929    2.9983    0.0000 C   0  0
   -2.5953    1.4984    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
   -1.2904    3.7440    0.0000 C   0  0
   -1.2854    5.2440    0.0000 O   0  0
    0.0064    2.9901    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 30  1  0
 18 31  2  0
 31 14  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 13  1  0
 40 34  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 44  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
 53 11  2  0
 46 54  1  0
 54 55  1  0
 54 56  2  0
  5 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61  3  1  0
 61 62  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19370

> <plate>
PLATE 009

> <well>
N14

> <supplier_cmpd_name>
Sennoside A

> <ctcr_id>
5312

> <supplier_cmpd_id>
T0966

> <smiles>
OCC1OC(Oc2cccc3C(C4c5cccc(OC6OC(CO)C(O)C(O)C6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)C(O)C(O)C1O

> <pd_targets>
{AQP3,POL,REP,SERPINE1,USP2,HKDC1,L3MBTL1,TDP1,KDM4A}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Secreted protein",Transferase,"Epigenetic regulator",Protease,Reader,Eraser,"Cysteine protease","Methyl-lysine/arginine binding protein","Lysine demethylase","Cysteine protease CA c
lan","MBT domain","Jumonji domain-containing","Cysteine protease C19 family"}

> <pathway_chembl>
{"Ion channels","Other ion channels",Aquaporins,"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","Chromatin mo
difying enzymes","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Transport of small molecules","Aquaporin-mediated transport","Passive transport by Aquaporins",Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-
CoV Infections","Generic Transcription Pathway","SARS-CoV-2 Infection","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SARS-CoV-2 Genome Replication and Transcription","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Replication of the SARS-CoV-2 genome","DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)","DNA Double Strand Break Response","Trans
criptional Regulation by TP53","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Regulation of TP53 Activity","Regulation of TP53 Expression 
and Degradation","Regulation of TP53 Activity through Methylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sennosides,Sennaglucosides,"Sennoside A&B",517-43-1,517431,Senna-lax,Sennalax,"Sennoside (JAN)","Sennosides A and B",SENNA,"EINECS 208-238-9","EINECS 2082389",SennosideA,"Senna glycosides",NSC112929,
NSC112930,"Sennoside A1 , HPLC Grade",CHEMBL54481,"SENNOSIDES, USP STANDARD",S,S4033,S4018,"Sennoside A","Sennoside B"}

> <pdid>
PD000748

> <targets>
{PDGFR,Others}

> <classes>
{}

> <pubchem_cids>
{5199}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0491    0.4547    0.0000 C   0  0
   -7.6537   -0.9180    0.0000 N   0  0
   -7.3315    3.0386    0.0000 N   0  0
   -8.8186    3.0176    0.0000 C   0  0
   -9.2853    4.4431    0.0000 C   0  0
   -8.0738    5.3275    0.0000 N   0  0
   -6.8583    4.4486    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  5 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19371

> <plate>
PLATE 009

> <well>
N15

> <supplier_cmpd_name>
Luliconazole

> <ctcr_id>
7305

> <supplier_cmpd_id>
T2411

> <smiles>
Clc1ccc([C@@H]2CSC(/S2)=C(/C#N)n3ccnc3)c(Cl)c1

> <pd_targets>
{ERG11}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 51","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{Luliconazole,187164-19-8,187164198,Lulicon,NND-502,NND502,Luzu,PR-2699,PR2699,UNII-RE91AN4S8G,UNIIRE91AN4S8G,"NND 502",RE91AN4S8G,NCGC00182704-01,NCGC0018270401,NCGC00182704-02,NCGC0018270402,CHEBI:3
4825,NCGC00182704-03,NCGC0018270403,DSSTox_CID_28533,DSSToxCID28533,DSSTox-CID-28533,"DSSTox CID 28533",DSSTox_RID_82805,DSSToxRID82805,DSSTox-RID-82805,"DSSTox RID 82805",DSSTox_GSID_48607,DSSToxGSID
48607,DSSTox-GSID-48607,"DSSTox GSID 48607",CAS-187164-19-8,CAS187164198,"Luliconazole (U",S4258}

> <pdid>
PD010680

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3003141}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 N   0  0
   -8.0924   -5.5548    0.0000 N   0  0
   -6.6262   -5.2383    0.0000 N   0  0
   -8.6982   -6.9271    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    2.7343    2.9815    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0  1  0  0  0
    4.9530    1.9978    0.0000 O   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2566   -0.5870    0.0000 O   0  0
    4.8053    4.6666    0.0000 C   0  0
    3.9200    5.8775    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 22 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19372

> <plate>
PLATE 009

> <well>
N16

> <supplier_cmpd_name>
Torezolid

> <ctcr_id>
11197

> <supplier_cmpd_id>
T1747

> <smiles>
c1c(ccc(c1F)c1ccc(nc1)c1nnn(n1)C)N1C[C@@H](OC1=O)CO

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{Tedizolid,Torezolid,856866-72-3,856866723,TR-700,TR700,Sivextro,DA-7157,DA7157,"Da 7157",UNII-97HLQ82NGL,UNII97HLQ82NGL,"TR 700",CHEBI:82717,97HLQ82NGL,"Tedizolid (USAN:INN)","previously torezolid","
torezolid; Sivextro","Tedizolid (USAN/INN)",SCHEMBL440398,CHEMBL1257051,GTPL10865,DT,T1747}

> <pdid>
PD012720

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{11234049}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
   -0.3114   -7.4665    0.0000 O   0  0
   -1.8032   -7.6233    0.0000 C   0  0
   -2.4133   -6.2530    0.0000 O   0  0
    1.2990   -2.2500    0.0000 C   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 14 27  1  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19373

> <plate>
PLATE 009

> <well>
N17

> <supplier_cmpd_name>
Acetylcorynoline

> <ctcr_id>
12636

> <supplier_cmpd_id>
T5S2357

> <smiles>
CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0689398,FT0689398,T5S2357,Acetylcorynoline}

> <pdid>
PD087610

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{13909033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 O   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19374

> <plate>
PLATE 009

> <well>
N18

> <supplier_cmpd_name>
Eprobemide

> <ctcr_id>
12637

> <supplier_cmpd_id>
T5053

> <smiles>
Clc1ccc(cc1)C(=O)NCCCN2CCOCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAOA}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{Eprobemide,87940-60-1,87940601,UNII-URX5F7RDER,UNIIURX5F7RDER,"LIS 630",4-chloro-N-(3-(morpholin-4-yl)propyl)benzamide,4chloroN(3(morpholin4yl)propyl)benzamide,URX5F7RDER,NCGC00164516-01,NCGC00164516
01,NCGC00164516-02,NCGC0016451602,4-Chloro-N-(3-(4-morpholinyl)propyl)benzamide,4ChloroN(3(4morpholinyl)propyl)benzamide,DSSTox_CID_26409,DSSToxCID26409,DSSTox-CID-26409,"DSSTox CID 26409",DSSTox_RID_
81588,DSSToxRID81588,DSSTox-RID-81588,"DSSTox RID 81588",DSSTox_GSID_46409,DSSToxGSID46409,DSSTox-GSID-46409,"DSSTox GSID 46409",Eprobemi,T5053}

> <pdid>
PD000825

> <targets>
{MAO-A}

> <classes>
{Metabolism}

> <pubchem_cids>
{65659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    7.7095    0.7464    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16  7  1  0
 16 17  1  6
  5 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19375

> <plate>
PLATE 009

> <well>
N19

> <supplier_cmpd_name>
Kasugamycin hydrochloride

> <ctcr_id>
6576

> <supplier_cmpd_id>
T2762

> <smiles>
Cl.C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O

> <pd_targets>
{ALD,FFP,MAPT,ALDH1A1,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functi
onalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Pos
t NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{"Kasugamycin hydrochloride",19408-46-9,19408469,UNII-SXA18D440T,UNIISXA18D440T,Kasumin,SXA18D440T,MFCD00058459,C14H25N3O9.HCl,"Kasugamycin (hydrochloride)","Kasugamycin, monohydrochloride",SR-0500000
1429,SR05000001429,DSSTox_CID_20739,DSSToxCID20739,DSSTox-CID-20739,"DSSTox CID 20739",DSSTox_RID_79582,DSSToxRID79582,DSSTox-RID-79582,"DSSTox RID 79582",DSSTox_GSID_4,DSSToxGSID4,DSSTox-GSID-4,"DSST
ox GSID 4",T2762,1505038,"KASUGAMYCIN HYDROCHLORIDE"}

> <pdid>
PD020126

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{88045}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -4.8110   -4.6641    0.0000 C   0  0
   -6.3028   -4.8211    0.0000 O   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.2566    0.5871    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19376

> <plate>
PLATE 009

> <well>
N20

> <supplier_cmpd_name>
MD 69276

> <ctcr_id>
12638

> <supplier_cmpd_id>
T5323

> <smiles>
Cc1cccc(c1)N1CC(CO)OC1=O

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{Toloxatone,29218-27-7,29218277,Humoryl,Perenum,5-(Hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one,5(Hydroxymethyl)3(mtolyl)oxazolidin2one,"Toloxatone (INN)",5-(Hydroxymethyl)-3-(3-methylphenyl)-2-oxazolid
inone,5(Hydroxymethyl)3(3methylphenyl)2oxazolidinone,"MD 69276",5-Hydroxymethyl-3-(m-tolyl)-2-oxazolidinone,5Hydroxymethyl3(mtolyl)2oxazolidinone,CHEMBL18116,2-oxazolidinone,2oxazolidinone,5-(,5(,T532
3}

> <pdid>
PD008985

> <targets>
{MAO-A}

> <classes>
{Metabolism}

> <pubchem_cids>
{34521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 90 95  0  0  1  0            999 V2000
  -22.9307   -6.4219    0.0000 S   0  0
  -24.3984   -6.7312    0.0000 O   0  0
  -21.9293   -7.5387    0.0000 O   0  0
  -22.4634   -4.9957    0.0000 O   0  0
  -20.9949   -4.6862    0.0000 C   0  0
  -20.5317   -3.2595    0.0000 C   0  0
  -19.0645   -2.9471    0.0000 C   0  0
  -19.1153   -1.4471    0.0000 C   0  0  2  0  0  0
  -20.4392   -0.7419    0.0000 O   0  0
  -17.8422   -0.6524    0.0000 C   0  0  1  0  0  0
  -17.3785    0.7741    0.0000 O   0  0
  -16.8383   -1.7693    0.0000 C   0  0  2  0  0  0
  -17.6333   -3.2422    0.0000 N   0  0
  -19.2600   -3.2855    0.0000 C   0  0
  -19.9774   -4.6028    0.0000 O   0  0
  -20.0874   -1.9265    0.0000 C   0  0  1  0  0  0
  -21.5724   -0.9339    0.0000 N   0  0
  -21.5924    0.6589    0.0000 C   0  0
  -22.9127    1.3708    0.0000 O   0  0
  -20.2087    1.5445    0.0000 C   0  0  1  0  0  0
  -20.6984    3.0588    0.0000 N   0  0
  -19.7095    4.3735    0.0000 C   0  0
  -20.3659    5.7222    0.0000 O   0  0
  -18.0568    4.3405    0.0000 C   0  0  1  0  0  0
  -17.6008    2.9164    0.0000 N   0  0
  -16.1343    2.5971    0.0000 C   0  0
  -15.1254    3.7071    0.0000 O   0  0
  -15.6767    1.1677    0.0000 C   0  0
  -17.0027    0.4665    0.0000 C   0  0
  -17.0585   -1.0325    0.0000 C   0  0
  -15.7882   -1.8303    0.0000 C   0  0
  -15.8440   -3.3300    0.0000 C   0  0
  -17.0874   -4.1461    0.0000 N   0  0
  -16.6750   -5.5883    0.0000 O   0  0
  -15.1759   -5.6417    0.0000 C   0  0
  -14.6619   -4.2325    0.0000 C   0  0
  -14.3376   -6.8865    0.0000 C   0  0
  -14.8918   -8.2750    0.0000 C   0  0
  -13.9626   -9.4525    0.0000 C   0  0
  -12.4783   -9.2367    0.0000 C   0  0
  -11.5462  -10.4130    0.0000 O   0  0
  -10.0762  -10.7159    0.0000 C   0  0
   -9.6027  -12.1400    0.0000 C   0  0
   -8.1327  -12.4429    0.0000 C   0  0
   -7.6592  -13.8671    0.0000 C   0  0
   -6.1900  -14.1698    0.0000 C   0  0
  -11.9230   -7.8432    0.0000 C   0  0
  -12.8522   -6.6656    0.0000 C   0  0
  -14.4622   -1.1291    0.0000 C   0  0
  -14.4064    0.3698    0.0000 C   0  0
  -17.6798    5.9293    0.0000 C   0  0
  -16.3048    6.0351    0.0000 C   0  0  1  0  0  0
  -15.6003    4.7108    0.0000 O   0  0
  -15.0492    7.6212    0.0000 C   0  0  1  0  0  0
  -15.5038    9.0507    0.0000 O   0  0
  -12.9931    7.0179    0.0000 N   0  0
  -13.0616    5.5968    0.0000 C   0  0
  -14.4801    5.1092    0.0000 O   0  0
  -11.8637    4.2039    0.0000 C   0  0  1  0  0  0
  -12.1027    2.5598    0.0000 N   0  0
  -11.7521    1.2353    0.0000 C   0  0
  -10.2614    1.0683    0.0000 O   0  0
  -12.5255   -0.2432    0.0000 C   0  0  1  0  0  0
  -13.7347   -1.2031    0.0000 N   0  0
  -14.9869   -1.2305    0.0000 C   0  0
  -15.2148    0.2521    0.0000 O   0  0
  -11.4016   -1.2501    0.0000 C   0  0  2  0  0  0
   -9.9760   -0.7833    0.0000 O   0  0
  -11.7098   -2.7189    0.0000 C   0  0
  -13.1356   -3.1873    0.0000 C   0  0
  -13.4437   -4.6553    0.0000 O   0  0
  -14.2533   -2.1868    0.0000 N   0  0
  -10.4889    2.4677    0.0000 C   0  0
   -9.3695    3.7338    0.0000 C   0  0  1  0  0  0
  -10.5336    4.9233    0.0000 C   0  0  2  0  0  0
  -10.3091    6.4064    0.0000 O   0  0
   -7.8699    3.7718    0.0000 C   0  0
  -18.7983    1.0449    0.0000 C   0  0  2  0  0  0
  -18.5239   -0.4298    0.0000 O   0  0
  -17.6581    2.0196    0.0000 C   0  0
  -22.7818   -1.7733    0.0000 C   0  0
  -22.5467   -3.0624    0.0000 C   0  0  2  0  0  0
  -23.6536   -4.0748    0.0000 O   0  0
  -21.1198   -3.4564    0.0000 C   0  0
  -18.0606   -4.0617    0.0000 C   0  0
  -18.5237   -5.4884    0.0000 C   0  0
  -19.9908   -5.8007    0.0000 C   0  0
  -20.4540   -7.2274    0.0000 O   0  0
  -23.3969   -7.8476    0.0000 O   0  5
    7.2004   -4.8842    0.0000 Na  0  3
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 40 47  1  0
 47 48  2  0
 48 37  1  0
 31 49  1  0
 49 50  2  0
 50 28  1  0
 24 51  1  0
 51 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 57 58  2  0
 59 57  1  6
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  6
 64 65  1  0
 65 12  1  0
 65 66  2  0
 63 67  1  0
 67 68  1  6
 67 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 60 73  1  0
 73 74  1  0
 74 75  1  0
 75 59  1  0
 75 76  1  1
 74 77  1  1
 20 78  1  0
 78 79  1  1
 78 80  1  0
 17 81  1  0
 81 82  1  0
 82 83  1  1
 82 84  1  0
 16 84  1  1
  7 85  2  0
 85 86  1  0
 86 87  2  0
 87  5  1  0
 87 88  1  0
  1 89  1  0
M  CHG  2  89  -1  90   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19377

> <plate>
PLATE 009

> <well>
N21

> <supplier_cmpd_name>
Micafungin sodium

> <ctcr_id>
11191

> <supplier_cmpd_id>
T1794

> <smiles>
S(=O)(=O)(Oc1cc([C@H](O)[C@@H](O)[C@@H]2NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4ccc(c5noc(c5)c5ccc(OCCCCC)cc5)cc4)C[C@@H](O)[C@@H](O)NC(=O)[C@H]4N(C(=O)[C@@H](NC2=O)[C@H](O)CC(=O)N)C[C@@H]([C@@
H]4O)C)[C@H](O)C)C[C@H](O)C3)ccc1O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Micafungin sodium",208538-73-2,208538732,Mycamine,FK-463,FK463,UNII-IS1UP79R56,UNIIIS1UP79R56,Funguard,IS1UP79R56,CHEBI:80105,"FK463 Sodium","Funguard (TN)","Mycamine (TN)","FK 463",MCFG,"Micafungin
 sodium salt","Micafungin sodium (USAN)",C56H70N9NaO23S,Mica,T1794}

> <pdid>

> <targets>
{1,"3-beta-D-glucan synthesis"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{23666118}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2531    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 O   0  0
   -2.6022   -5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.6004    5.9977    0.0000 O   0  0
   -3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19378

> <plate>
PLATE 009

> <well>
N22

> <supplier_cmpd_name>
Jatrorrhizine

> <ctcr_id>
11789

> <supplier_cmpd_id>
T3933

> <smiles>
c1[n+]2c(cc3ccc(c(c13)OC)OC)c1c(CC2)cc(c(c1)OC)O

> <pd_targets>
{NA,KDM4E,LMNA,POLB,CYP3A4,ALD,GAA,RAD52,MAPT,RORC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cytochrome P450 fami
ly 3","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subf
amily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","3.2.1.- Glycosidases","Nuclear hormone receptors","1.14.11.- Histone demethylases","CYP3 family","1F. Retinoic acid-related orphans"
}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)",Mitotic,"Base Excision Repair","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Brea
k Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","M Phase","Resolution of Abasic Sites (AP sites)","Biosynthesis of specialized proresolving mediators (SPMs)","Disea
ses of carbohydrate metabolism","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Resolutio
n of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","G
lycogen storage disease type II (GAA)","HDR through Single Strand Annealing (SSA)","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Jatrorrhizine,3621-38-3,3621383,neprotin,Yatrorizine,jateorrhizine,"2,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol","2,9,10trimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7iu
m3ol",UNII-091S1F8V5Q,UNII091S1F8V5Q,"3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino(3,2-a)isoquinolin-7-ium","3Hydroxy2,9,10trimethoxy5,6dihydroisoquinolino(3,2a)isoquinolin7ium",CHEBI:6087,CHEM
,T3933,T2986,"Jatrorrhizine hydrochloride"}

> <pdid>
PD065121

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{72323}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 73 81  0  0  1  0            999 V2000
    3.2687    3.4033    0.0000 C   0  0
    3.5840    2.4543    0.0000 C   0  0  1  0  0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0  2  0  0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6878   -0.7342    0.0000 O   0  0
  -12.9891   -1.4820    0.0000 C   0  0  1  0  0  0
  -14.2882   -0.7321    0.0000 C   0  0  1  0  0  0
  -15.5872   -1.4821    0.0000 C   0  0  1  0  0  0
  -15.5872   -2.9821    0.0000 C   0  0  2  0  0  0
  -14.2882   -3.7321    0.0000 C   0  0  1  0  0  0
  -12.9891   -2.9821    0.0000 O   0  0
  -14.2882   -5.2321    0.0000 C   0  0
  -16.8862   -3.7321    0.0000 O   0  0
  -16.8863   -0.7321    0.0000 O   0  0
  -14.2882    0.7679    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1000   -5.2418    0.0000 O   0  0
   -7.8018   -5.9949    0.0000 C   0  0  1  0  0  0
   -7.8017   -7.4949    0.0000 C   0  0  1  0  0  0
   -6.5027   -8.2450    0.0000 C   0  0  1  0  0  0
   -5.2037   -7.4950    0.0000 C   0  0  2  0  0  0
   -5.2036   -5.9950    0.0000 C   0  0  1  0  0  0
   -6.5026   -5.2450    0.0000 O   0  0
   -3.9045   -5.2450    0.0000 C   0  0
   -3.9046   -8.2450    0.0000 O   0  0
   -6.5028   -9.7450    0.0000 O   0  0
   -9.1008   -8.2449    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    5.0231    0.4999    0.0000 O   0  0
    5.0135    1.9999    0.0000 C   0  0  2  0  0  0
    4.8249    3.4754    0.0000 C   0  0
    3.4502    4.0776    0.0000 C   0  0
    3.2834    5.5691    0.0000 C   0  0  1  0  0  0
    4.4914    6.4584    0.0000 C   0  0
    1.9087    6.1713    0.0000 C   0  0
    1.7419    7.6629    0.0000 O   0  0
    0.3672    8.2651    0.0000 C   0  0  1  0  0  0
    0.1984    9.7556    0.0000 C   0  0  1  0  0  0
   -1.1768   10.3547    0.0000 C   0  0  2  0  0  0
   -2.3832    9.4633    0.0000 C   0  0  1  0  0  0
   -2.2144    7.9728    0.0000 C   0  0  2  0  0  0
   -0.8393    7.3737    0.0000 O   0  0
   -3.4233    7.0834    0.0000 C   0  0
   -4.7977    7.6844    0.0000 O   0  0
   -3.7584   10.0623    0.0000 O   0  0
   -1.3455   11.8451    0.0000 O   0  0
    1.4048   10.6470    0.0000 O   0  0
    6.3780    1.3768    0.0000 O   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 33 37  1  6
 32 38  1  1
 31 39  1  1
 23 40  1  1
 22 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 46 48  1  1
 45 49  1  6
 44 50  1  1
 43 51  1  1
 15 52  1  1
  7 53  1  1
  4 54  1  0
 54 55  1  0
 55  2  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 60 61  1  0
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 66 68  1  6
 68 69  1  0
 65 70  1  1
 64 71  1  6
 63 72  1  1
 55 73  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19379

> <plate>
PLATE 009

> <well>
O3

> <supplier_cmpd_name>
Protodioscin

> <ctcr_id>
11816

> <supplier_cmpd_id>
T2321

> <smiles>
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]2[C@H]3CC=C3[C@@]2(CC[C@@H](C3)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O
)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Protodioscin,55056-80-9,55056809,UNII-D0LC3PH24P,UNIID0LC3PH24P,D0LC3PH24P,"Furostanol I",MFCD03427682,"Saponin C",SCHEMBL786390,CHEBI:8588,"Tribulus Terrestris Protodioscin",EX-A3793,EXA3793,"Furost
-5-ene-3,22,26-triol 3-chacotrioside-26-glucopyranoside","Furost5ene3,22,26triol 3chacotrioside26glucopyranoside",HY-N0799,HYN0799,CP0107,s3,T2321}

> <pdid>
PD017414

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{441891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
   -3.8763    8.2639    0.0000 N   0  0
   -2.5814    7.5068    0.0000 C   0  0
   -2.5887    6.0060    0.0000 C   0  0  1  0  0  0
   -1.2918    5.2523    0.0000 O   0  0
   -1.2961    3.7523    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0  2  0  0  0
    5.2480    1.3622    0.0000 O   0  0
    6.2518    0.2476    0.0000 C   0  0  2  0  0  0
    7.7415    0.4074    0.0000 C   0  0
    8.3495    1.7786    0.0000 O   0  0
    5.5018   -1.0515    0.0000 C   0  0  1  0  0  0
    6.1141   -2.4189    0.0000 O   0  0
    7.6070   -2.5736    0.0000 C   0  0  1  0  0  0
    8.4845   -1.3569    0.0000 O   0  0
    9.9768   -1.5084    0.0000 C   0  0  1  0  0  0
   10.8522   -0.2893    0.0000 C   0  0
   10.2353    1.0779    0.0000 N   0  0
   10.5917   -2.8766    0.0000 C   0  0  1  0  0  0
   12.0841   -3.0281    0.0000 O   0  0
    9.7143   -4.0932    0.0000 C   0  0  2  0  0  0
   10.3293   -5.4614    0.0000 O   0  0
    8.2220   -3.9417    0.0000 C   0  0  1  0  0  0
    7.3447   -5.1584    0.0000 N   0  0
    4.0346   -0.7397    0.0000 C   0  0  1  0  0  0
    2.9140   -1.7368    0.0000 O   0  0
   -2.5973    3.0060    0.0000 C   0  0  2  0  0  0
   -2.6015    1.5060    0.0000 N   0  0
   -3.8942    3.7597    0.0000 C   0  0  1  0  0  0
   -5.1953    3.0133    0.0000 O   0  0
   -3.8899    5.2597    0.0000 C   0  0  2  0  0  0
   -5.1868    6.0133    0.0000 O   0  0
   15.8848    1.7711    0.0000 O   0  0
   15.8848    0.2711    0.0000 S   0  0
   15.8848   -1.2289    0.0000 O   0  0
   14.5855   -0.4785    0.0000 O   0  0
   17.1841   -0.4785    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  7  1  0
 15 16  1  1
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 24  1  0
 33 34  1  1
 22 35  1  0
 35 17  1  0
 35 36  1  1
  5 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41  3  1  0
 41 42  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19380

> <plate>
PLATE 009

> <well>
O4

> <supplier_cmpd_name>
Neomycin sulfate

> <ctcr_id>
1983

> <supplier_cmpd_id>
T0950

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NEOMYCIN SULFATE","Framycetin sulfate","Neomycin B sulfate",1405-10-3,1405103,"1405 10 3","Fradiomycin sulfate",28002-70-2,28002702,"28002 70 2","Framycetin sulphate","Framycin sulfate","Neomycin su
lphate",CHEBI:53636,"Neomycin B sulph",Prestw-158,"Neomycin sulfate"}

> <pdid>
PD007969

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{197162}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    3.7332   -0.7121    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
    4.0102   -3.2959    0.0000 C   0  0
    5.5018   -3.1369    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0160   -3.6157    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  6
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19381

> <plate>
PLATE 009

> <well>
O5

> <supplier_cmpd_name>
Captopril

> <ctcr_id>
6792

> <supplier_cmpd_id>
T1462

> <smiles>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <pd_targets>
{ACE,F2,KDM4E,PMP22,THPO,PTGS1,LTA4H,MAPT,TGR,ALOX15,BLAIMP-1,PTGS2,DAPE,HSD17B10,REN,FFP,BLA2,BLAVIM-2,LMNA,ACE2,BLANDM-1,MMP2,MMP9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Hydrolase,Transferase,"Metallo protease","Serine protease","Lysin
e demethylase","Aspartic protease","Metallo protease MAE clan","Serine protease PA clan","Jumonji domain-containing","Aspartic protease AA clan","Metallo protease MAM clan","Metallo protease M2 family
","Serine protease S1A subfamily","Metallo protease M1 family","Aspartic protease A1A subfamily","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","MA: Metallo (M) Peptidases","PA: Serine (S) Peptidases","1.14.11.- Histone demethylases",Cyclooxygenase,Lipox
ygenases,"AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)","S1: Chymotrypsin","M1: Aminopeptidase N","A1: Pepsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Developmental Biology",Hemostasis,Metabolism,"Neuronal System","Cell Cycle","Peptide hormone metabolism","Diseases of hemostasis","Nervous system development","Plate
let activation","signaling and aggregation","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of Angiotensinogen to Angiote
nsins","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Fatty ac
id metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","M Phase","Axon guid
ance","Defective factor VIII causes hemophilia A","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived S
PMs","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","Defective F8 cleavage by thrombin","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of aspirin-triggered D-series re
solvins","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,LTA4H,MMP2,MMP9}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{62571-86-2,62571862,Capoten,L-Captopril,LCaptopril,Lopirin,Captopryl,Cesplon,Captolane,Tensoprel,Acepress,Captoril,Dilabar,Garranil,Hypertil,Tenosbon,Alopresin,Acepril,Lopril,Captoprilum,Acediur,Acep
lus,(2S)-1-((2S)-2-methyl-3-sulfanylpropanoyl)pyrrol,(2S)1((2S)2methyl3sulfanylpropanoyl)pyrrol,T1462,SAM002564201,1500682,Prestw-19,Captopril,CPD000059061,CAPTOPRIL}

> <pdid>
PD001635

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{44093}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    7.6894    1.8724    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 N   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9148    9.7482    0.0000 C   0  0
    1.3140    8.2550    0.0000 C   0  0
    1.3187    9.7549    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19382

> <plate>
PLATE 009

> <well>
O6

> <supplier_cmpd_name>
Dibucaine hydrochloride

> <ctcr_id>
1757

> <supplier_cmpd_id>
T0364L

> <smiles>
Cl.CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

> <pd_targets>
{CYP2D6,KDM4E,ABCB11,HPGD,SCN1A,SCN2A,SCN3A,LMNA,ALDH1A1,GAA,EIF4G1,CYP1A2,HTT,RORC,ALOX15,SCN10A,SCN5A,CALM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Ion channel","Other nuclear protein","Unclassified protein","Transcription factor","Cytochrome P450",Eraser,"Primary active transporter","Voltage-gated ion 
channel",Oxidoreductase,Hydrolase,"Nuclear receptor","Cytochrome P450 family 2","Lysine demethylase","ATP-binding cassette","Voltage-gated sodium channel","Cytochrome P450 family 1","Nuclear hormone r
eceptor subfamily 1","Cytochrome P450 family 2D","Jumonji domain-containing","ABCB subfamily","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2D6","Cytochro
me P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Nuclear hormone r
eceptors","Voltage-gated ion channels","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","ABCB subfamily","Prostaglandin synthases","CYP1 family","1F. Retinoic acid-related orph
ans",Lipoxygenases,"Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Neuronal System","Biological oxidations","Metabolism of lipids",Mitotic,"Diseases o
f metabolism",Translation,"RNA Polymerase II Transcription","Nervous system development","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Metabolism of steroids","Bi
osynthesis of specialized proresolving mediators (SPMs)","M Phase","Diseases of carbohydrate metabolism","Eukaryotic Translation Initiation","Generic Transcription Pathway","Axon guidance","Neurotrans
mitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Ana
phase","Ethanol oxidation","Glycogen storage diseases","Cap-dependent Translation Initiation","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived S
PMs","L1CAM interactions","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen 
storage disease type II (GAA)","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Regulation of MECP2 expression and activity","RUNX3 Regulates 
Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interaction between L1 and Ankyrins","Post NMDA receptor activation events","CYP2E1 reactions","Synthesis of bile acids and bile salt
s via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Translation initiation complex formation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-
3-derived protectins and resolvins","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influ
x through NMDA receptor"}

> <broad_targets>
{CALM1,SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Dibucaine hydrochloride",61-12-1,61121,"Dibucaine HCl","Cinchocaine hydrochloride","Dibucaine (hydrochloride)","Cinchocaine HCL","Cincaine chloride","Dibucaine (Cinchocaine) HCl",UNII-Z97702A5DG,UNI
IZ97702A5DG,MLS000028429,Z97702A5DG,2-butoxy-N-(2-,2butoxyN(2,T0364L,1500236,"DIBUCAINE HYDROCHLORIDE"}

> <pdid>
PD009977

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{657388,521951,6078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.1025   -0.7622    0.0000 C   0  0
   -7.8048   -1.5144    0.0000 O   0  0
  -10.4026   -1.5103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19383

> <plate>
PLATE 009

> <well>
O7

> <supplier_cmpd_name>
Trans-Tranilast

> <ctcr_id>
4380

> <supplier_cmpd_id>
T2270

> <smiles>
COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC

> <pd_targets>
{HPGDS,KDM4E,RAB9A,RORC,PKM,NPC1,TP53,PYK,HIF1A,MAPK1,NFKB1,ALOX12,APEX1,THPO,NPSR1,KMT2A,MEN1,CYP3A4,ALDH1A1,NS1,HPGD,CHRM1,PMP22,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Membrane receptor",Transferase,Eraser,Hydrolase,"Nuclear receptor",Kinase,"Family A 
G protein-coupled receptor",Reader,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Peptide receptor (family 
A GPCR)",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","ATP-binding cassette","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","CMG
C protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 3A4","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)",
"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostaglandin synthases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","SLC65 NPC-type
 cholesterol transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Acetylcholine receptors (
muscarinic)","ABCC subfamily","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Immune System","DNA Repair",Hemostasis,Disease
,"Developmental Biology","Metabolism of lipids","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Cel
l Cycle Checkpoints","Cellular responses to stress","Innate Immune System","Cytokine Signaling in Immune system","Base Excision Repair","Platelet activation","signaling and aggregation","Infectious di
sease","Biological oxidations","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Rho GTPase cycle","Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clea
rance","G1/S DNA Damage Checkpoints","Cellular response to hypoxia","Toll-like Receptor Cascades","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of
 Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann
 cell myelination","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Arachidonic acid metabolism","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3",Glycolysis,"LDL cle
arance","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Bi
osynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Biosynth
esis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (T
X)","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Biosynthe
sis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiati
on and platelet function","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Stabilization of p53","MAP kinase a
ctivation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived maresins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Muscari
nic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HPGDS,HRH1}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{RESTW119,NCGC00018185-05,NCGC0001818505,SMR000058373,"2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic Acid","2((3(3,4Dimethoxyphenyl)1oxo2propenyl)amino)benzoic Acid",tranilast,53902-12-8,
53902128,Rizaben,trans-Tranilast,transTranilast,Tranilastum,70806-55-2,70806552,"MK 341","N-(3,4-Dimethoxycinnamoyl)anthranilic acid","N(3,4Dimethoxycinnamoyl)anthranilic acid",UNII-HVF50SMY6E,UNIIHVF
50SMY6E,SB-252218,SB252218,T2270,T2690,SAM001246737,Prestw-1198,Trans-Tranilast,Tranilast,CPD000058373}

> <pdid>
PD000929

> <targets>
{Angiotensin Receptor,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{5282230}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 50  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 N   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -3.9021   -3.7405    0.0000 C   0  0  2  0  0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 O   0  0
   12.8990    1.5045    0.0000 O   0  0
   12.8990    0.0045    0.0000 S   0  0
   12.8990   -1.4955    0.0000 O   0  0
   11.5997   -0.7451    0.0000 O   0  0
   14.1982   -0.7451    0.0000 O   0  0
   17.9989    1.5045    0.0000 O   0  0
   17.9989    0.0045    0.0000 S   0  0
   17.9989   -1.4955    0.0000 O   0  0
   16.6997   -0.7451    0.0000 O   0  0
   19.2982   -0.7451    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 15  1  0
 24 25  1  6
 13 26  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 30  1  0
 39 40  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 47 50  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19384

> <plate>
PLATE 009

> <well>
O8

> <supplier_cmpd_name>
Amikacin Sulfate Salt

> <ctcr_id>
6547

> <supplier_cmpd_id>
T3125

> <smiles>
NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)C3O.O[S](O)(=O)=O.O[S](O)(=O)=O

> <pd_targets>
{LMNA,RPSL}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{"AMIKACIN SULFATE",SPECTRUM1500111,HMS500P08,HMS1920A21,HMS2091G21,CCG-39707,CCG39707,SR-05000001557,SR05000001557,SR-05000001557-1,SR050000015571,T3125,1500111,"Amikacin Sulfate Salt"}

> <pdid>
PD010002

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702006}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
    9.0926   -3.7747    0.0000 C   0  0
    7.7959   -3.0206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 O   0  0
    5.1959   -3.0115    0.0000 C   0  0
    5.2011   -1.5115    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  3
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
   12.8933   -3.4790    0.0000 O   0  5
   12.8933   -4.9790    0.0000 C   0  0
   11.5940   -5.7286    0.0000 O   0  0
   14.1932   -5.7290    0.0000 C   0  0
   15.4932   -4.9790    0.0000 C   0  0
   15.4947   -3.4782    0.0000 C   0  0
   14.1961   -2.7274    0.0000 O   0  5
   16.7939   -2.7286    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 25 26  1  0
 25 27  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  CHG  4  15   1  20   1  28  -1  34  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19385

> <plate>
PLATE 009

> <well>
O9

> <supplier_cmpd_name>
Enalapril Maleate

> <ctcr_id>
5129

> <supplier_cmpd_id>
T6486

> <smiles>
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)[NH+]2CCC[C@H]2C(O)=O.[O-]C(=O)\C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Feliberal,Hipoartel,"Enalapril maleate",76095-16-4,76095164,"76095 16 4",Renitec,Glioten,Vasotec,Baripril,Benalapril,Crinoren,Innovace,Naprilene,Renivace,Dabonal,Enapren,Xanef,"Enalapril maleate salt
","Enalapril (maleate)",UNII-9O25354,UNII9O25354,1501214,Prestw-314,"ENALAPRIL MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{5388961,11145434}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    7.5987    0.3727    0.0000 Cl  0  5
    5.0987    0.3727    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  3
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 N   0  3
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    2.2500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 15 22  1  0
 23 22  1  1
 23 11  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  6
M  CHG  4   1  -1   2  -1   4   1   9   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19386

> <plate>
PLATE 009

> <well>
O10

> <supplier_cmpd_name>
Spectinomycin dihydrochloride

> <ctcr_id>
169

> <supplier_cmpd_id>
T0788

> <smiles>
[Cl-].[Cl-].C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Spectinomycin dihydrochloride",21736-83-4,21736834,"Spectinomycin hydrochloride",actinospectacin,"Spectinomycin HCl","Spectinomycin (dihydrochloride)","Spectinomycin dihydrochloride pentahydrate",CH
EBI:9216,"Spectinomycin hydrochlori",1500538,Prestw-804,"SPECTINOMYCIN HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{64740,3033928,74764319}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 62  0  0  1  0            999 V2000
   24.1810   -5.2729    0.0000 Ca  0  2
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.9707   -8.3673    0.0000 C   0  0
    4.4293   -9.7955    0.0000 C   0  0  2  0  0  0
    5.9293   -9.8007    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0  1  0  0  0
    7.8197   -7.9039    0.0000 C   0  0
    8.9404   -8.9008    0.0000 O   0  5
    8.1232   -6.4349    0.0000 O   0  0
    3.5419  -11.0027    0.0000 S   0  0
    2.0501  -10.8385    0.0000 C   0  0
    1.1600  -12.0459    0.0000 C   0  0
   -0.3307  -11.8787    0.0000 C   0  0
   -0.9313  -10.5042    0.0000 C   0  0
   -0.0412   -9.2968    0.0000 C   0  0
    1.4495   -9.4640    0.0000 C   0  0
   15.3309   -6.0056    0.0000 C   0  0
   16.6312   -5.2578    0.0000 C   0  0  2  0  0  0
   16.6334   -3.7570    0.0000 C   0  0
   15.3351   -3.0039    0.0000 S   0  0
   15.3373   -1.5031    0.0000 C   0  0
   16.6376   -0.7553    0.0000 O   0  0
   14.0391   -0.7500    0.0000 C   0  0
   14.0391    0.7500    0.0000 C   0  0
   12.7400    1.5000    0.0000 C   0  0
   11.4410    0.7500    0.0000 C   0  0
   11.4410   -0.7500    0.0000 C   0  0
   12.7400   -1.5000    0.0000 C   0  0
   17.9294   -6.0109    0.0000 C   0  0
   19.2298   -5.2632    0.0000 O   0  0
   17.9273   -7.5117    0.0000 N   0  0
   16.7108   -8.3673    0.0000 C   0  0
   17.1693   -9.7955    0.0000 C   0  0  2  0  0  0
   18.6693   -9.8007    0.0000 C   0  0
   19.1378   -8.3758    0.0000 C   0  0  1  0  0  0
   20.5597   -7.9039    0.0000 C   0  0
   21.6805   -8.9008    0.0000 O   0  5
   20.8633   -6.4349    0.0000 O   0  0
   16.2820  -11.0027    0.0000 S   0  0
   14.7902  -10.8385    0.0000 C   0  0
   13.9000  -12.0459    0.0000 C   0  0
   12.4093  -11.8787    0.0000 C   0  0
   11.8088  -10.5042    0.0000 C   0  0
   12.6988   -9.2968    0.0000 C   0  0
   14.1895   -9.4640    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  6
 21 22  1  0
 21 23  2  0
 18 24  1  6
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 32 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 49 50  1  6
 50 51  1  0
 50 52  2  0
 47 53  1  6
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 54  1  0
M  CHG  3   1   2  22  -1  51  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19387

> <plate>
PLATE 009

> <well>
O11

> <supplier_cmpd_name>
Zofenopril (calcium)

> <ctcr_id>
11393

> <supplier_cmpd_id>
T5030

> <smiles>
[Ca++].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZOFENOPRIL CALCIUM",81938-43-4,81938434,Zoprace,UNII-88ZQ329PU2,UNII88ZQ329PU2,"Zofenopril calcium (USAN)","SQ 26991","Zofenopril Calcium Salt",CHEBI:82600,"81938-43-4 (calcium)","81938434 (calcium)
",88ZQ329PU2,"Zoprace (TN)",SQ-26991,SQ26991,NCGC00182038-01,NCGC0018203801,DSSTox_CID_28551,DSSToxCID28551,DSSTox-CID-28551,"DSSTox CID 28551",DSSTox_R,DSSToxR,DSSTox-R,"DSSTox R",T5030,"Zofenopril (
calcium)"}

> <pdid>

> <targets>
{ACE,Angiotensin-converting Enzyme (ACE),Reactive Oxygen Species}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3033690}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    3.9001    9.7509    0.0000 N   0  0
    5.2009   10.4995    0.0000 C   0  0
    6.4987    9.7472    0.0000 O   0  0
    5.2040   12.0003    0.0000 C   0  0
    6.5048   12.7488    0.0000 N   0  0
    6.5079   14.2497    0.0000 C   0  0
    7.8080   14.9978    0.0000 C   0  0
    6.5102   15.7497    0.0000 C   0  0
    5.2101   15.0019    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    6.4974    5.2523    0.0000 N   0  0
    7.7954    6.0042    0.0000 C   0  0
    6.5001    3.7523    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  1
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24  9  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  7  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30  5  1  0
 30 31  1  6
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35  4  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  2  0
 10 40  1  0
 40 41  1  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19388

> <plate>
PLATE 009

> <well>
O12

> <supplier_cmpd_name>
Tigecycline

> <ctcr_id>
7127

> <supplier_cmpd_id>
T1569

> <smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AYGAR93,"AY GAR 93",T1C,PubChem21336,Tigecycline,220620-09-7,220620097,"220620 09 7",Tygacil,WAY-GAR-936,WAYGAR936,"WAY GAR 936",GAR-936,GAR936,"GAR 936",TBG-MINO,TBGMINO,"TBG MINO",CHEBI:149836,"Tig
ecycline hydrate",UNII-70JE2N95KR,UNII70JE2N95KR,UNII70JE2N,S1403}

> <pdid>
PD001132

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{54686904}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
   17.9985   -0.0001    0.0000 Cl  0  5
    3.8841    3.7529    0.0000 C   0  0
    5.1855    3.0070    0.0000 C   0  0
    5.1912    1.5062    0.0000 O   0  0
    6.4933    0.7599    0.0000 C   0  0
    7.7897    1.5144    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
   15.4985   -0.0001    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 21  1  0
 30 31  1  6
 31 32  1  0
 31 33  2  0
M  CHG  2   1  -1  34   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19389

> <plate>
PLATE 009

> <well>
O13

> <supplier_cmpd_name>
Quinapril hydrochloride

> <ctcr_id>
5895

> <supplier_cmpd_id>
T0805

> <smiles>
[Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O.[H+]

> <pd_targets>
{ACE,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,"Primary active transporter","Metallo protease","ATP-binding cassette","Metallo protease MAE clan","ABCB subfamily","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","ATP-binding cassette transporter family","MA: Metallo (M) Peptidases","ABCB subfamily","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Bile acid and bile salt metabolism","
Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{82586-55-8,82586558,"82586 55 8",Accupril,Accuprin,"QUINAPRIL HCL",Acequin,Quinazil,Korec,Hemokvin,Lidaltrin,Acuitel,Ectren,Conan,"Quinapril (hydrochloride)",Accupro,CI-906,CI906,"CI 906",Accuretic,U
NII-33067B3N2M,UNII33067B3N2M,"UNII 33067B3N2M","Quinapril  hydrochloride",CHEBI:8714,T0805,SAM002589972,1503076,Prestw-927,"Quinapril hydrochloride",CPD000499582,"Quinapril HCl","QUINAPRIL HYDROCHLOR
IDE"}

> <pdid>
PD009666

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{66916691,54891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   -0.0125    0.7578    0.0000 C   0  0
    1.3100    0.0500    0.0000 C   0  0
    1.3100   -1.5800    0.0000 C   0  0
    2.2400   -2.3600    0.0000 C   0  0
    3.7100   -1.8500    0.0000 C   0  0
    6.0300   -1.8500    0.0000 C   0  0
    6.0300   -0.2500    0.0000 C   0  0
    4.8700    0.4700    0.0000 C   0  0
    4.8700    1.9700    0.0000 O   0  0
    3.7100   -0.2500    0.0000 C   0  0
    2.5400    0.8700    0.0000 C   0  0
    1.5829    0.5802    0.0000 C   0  0
    1.0100    0.8700    0.0000 C   0  0
   -0.1400   -0.2500    0.0000 C   0  0
   -0.1400   -1.8500    0.0000 C   0  0
   -0.2789   -3.3436    0.0000 C   0  0
   -1.2763   -0.9153    0.0000 C   0  0
   -2.6990   -1.3904    0.0000 C   0  0
    1.0100   -2.9900    0.0000 C   0  0
    0.4390   -4.3771    0.0000 O   0  0
    2.5400   -2.9900    0.0000 C   0  0
    3.1050   -4.3795    0.0000 C   0  0
    0.4655    2.2719    0.0000 O   0  0
   -1.0176    2.5022    0.0000 C   0  0
   -1.9577    1.3334    0.0000 O   0  0
   -1.5605    3.9014    0.0000 C   0  0
   -3.0436    4.1317    0.0000 S   0  0
   -3.5865    5.5309    0.0000 C   0  0
   -4.3518    6.4056    0.0000 C   0  0
   -6.1088    6.7374    0.0000 C   0  0
   -7.3061    5.6081    0.0000 C   0  0
   -6.0480    6.0761    0.0000 C   0  0
   -5.1622    7.2271    0.0000 C   0  0
   -3.5418    6.9582    0.0000 C   0  0
   -6.0855    8.2370    0.0000 N   0  0
   -6.6175    9.6395    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21  5  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 33 35  1  0
 35 30  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19390

> <plate>
PLATE 009

> <well>
O14

> <supplier_cmpd_name>
Retapamulin

> <ctcr_id>
4736

> <supplier_cmpd_id>
T6638

> <smiles>
CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CSC4CC5CCC(C4)N5C

> <pd_targets>
{RPLC}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{224452-66-8,224452668,SCHEMBL16274117,BCP21646,STL451038,LS-15290,LS15290,FT-0701139,FT0701139,"SB-275833; SB 275833; SB275833","SB275833; SB 275833; SB275833",S4056,Retapamulin}

> <pdid>
PD012381

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73046449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.0435   -7.0231    0.0000 C   0  0
    6.2930   -8.3219    0.0000 C   0  0
    4.7922   -8.3224    0.0000 O   0  0
    4.0413   -9.6219    0.0000 C   0  0
    4.7913  -10.9209    0.0000 O   0  0
    2.5405   -9.6223    0.0000 C   0  0  2  0  0  0
    1.7882  -10.9210    0.0000 C   0  0
    2.5359  -12.2223    0.0000 C   0  0
    1.7837  -13.5210    0.0000 C   0  0
    2.5291  -14.8227    0.0000 C   0  0
    1.7746  -16.1191    0.0000 C   0  0
    0.2746  -16.1139    0.0000 C   0  0
   -0.4709  -14.8122    0.0000 C   0  0
    0.2836  -13.5158    0.0000 C   0  0
    1.7928   -8.3210    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0  1  0  0  0
    3.5451   -7.0241    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    4.0505   -4.4281    0.0000 C   0  0
    4.7968   -5.7302    0.0000 C   0  0
    6.2967   -5.7359    0.0000 O   0  0
    4.2937   -6.5945    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    9.5439   -7.3095    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19391

> <plate>
PLATE 009

> <well>
O15

> <supplier_cmpd_name>
Delapril Hydrochloride

> <ctcr_id>
11230

> <supplier_cmpd_id>
T3281

> <smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"delapril hydrochloride","Delapril HCl",83435-67-0,83435670,"REV 6000A",UNII-2SMM3M5ZMH,UNII2SMM3M5ZMH,2SMM3M5ZMH,CV-3317,CV3317,"Delapril (hydrochloride)","CV 3317","CCRIS 1925","Delapril hydrochlor
ide (USAN:JAN)",NCGC00181755-01,NCGC0018175501,Cupressin,Delaket,Adecut,C26H32N,T3281,Delapril Hydrochloride}

> <pdid>
PD014193

> <targets>
{ACE}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{5362115}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 37  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   11.5958   -3.3767    0.0000 C   0  0
   10.2968   -2.6267    0.0000 C   0  0
   10.2968   -1.1267    0.0000 C   0  0
   11.5958   -0.3767    0.0000 C   0  0
   11.5958    1.1233    0.0000 C   0  0
   12.8948    1.8733    0.0000 C   0  0
   12.8948    3.3733    0.0000 C   0  0
   14.1939    4.1233    0.0000 O   0  0
   11.5958    4.1233    0.0000 C   0  0
   10.2967    3.3733    0.0000 C   0  0
   10.2968    1.8733    0.0000 C   0  0
    8.9977    1.1233    0.0000 C   0  0
    7.6987    1.8732    0.0000 O   0  0
    8.9977   -0.3767    0.0000 C   0  0
    7.6987   -1.1268    0.0000 C   0  0
    7.6987   -2.6268    0.0000 C   0  0
    8.9977   -3.3768    0.0000 C   0  0
    8.9978   -4.8768    0.0000 C   0  0
    7.6987   -5.6268    0.0000 C   0  0
    6.3997   -4.8768    0.0000 C   0  0
    6.3997   -3.3768    0.0000 C   0  0
    5.1006   -2.6268    0.0000 O   0  0
    6.3997   -0.3768    0.0000 O   0  0
    8.9977    2.6232    0.0000 O   0  0
    8.9977    4.1232    0.0000 O   0  0
   11.5927    5.6241    0.0000 C   0  0
   10.2926    6.3722    0.0000 O   0  0
   12.8904    6.3764    0.0000 N   0  0
   14.1962    1.1256    0.0000 N   0  0
   15.4941    1.8774    0.0000 C   0  0
   14.1988   -0.3744    0.0000 C   0  0
   12.8949   -1.1267    0.0000 O   0  0
   20.4948    0.3750    0.0000 O   0  0
   17.9948    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20  5  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 18 26  1  0
 14 27  1  0
 13 28  1  0
 12 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
  7 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19392

> <plate>
PLATE 009

> <well>
O16

> <supplier_cmpd_name>
Doxycycline hyclate

> <ctcr_id>
1872

> <supplier_cmpd_id>
T1687L

> <smiles>
CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxycycline hyclate",Periostat,24390-14-5,24390145,C22H24N2O8.HCl.0.5H2O.0.5C2H6O,CHEMBL1200567,AKOS025310153,"controlled-release doxycycline hy-clate","controlledrelease doxycycline hyclate",I015,J
10246,390D145,T1687L,S4163,"Doxycycline Hyclate"}

> <pdid>
PD051057

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54705095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 30  0  0  1  0            999 V2000
   14.0889   -5.3540    0.0000 O   0  0
   11.5889   -5.3540    0.0000 O   0  0
   10.3917   -7.5076    0.0000 N   0  0
   10.3894   -6.0076    0.0000 C   0  0
    9.0889   -5.2584    0.0000 C   0  0
    7.7894   -6.0092    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5062    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  1
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19393

> <plate>
PLATE 009

> <well>
O17

> <supplier_cmpd_name>
Lisinopril dihydrate

> <ctcr_id>
4441

> <supplier_cmpd_id>
T0706

> <smiles>
O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O

> <pd_targets>
{ACE,TSHR,LMNA,REN,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Protease,"Family A G protein-coupled receptor","Metallo protease","Peptide receptor (family A GPCR)","Aspartic protease","
Metallo protease MAE clan","Glycohormone receptor","Aspartic protease AA clan","Metallo protease M2 family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","MA: Metallo (M) Peptidases","Glycoprotein hormone receptors","AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (
ACE and ACE2)","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Cell Cycle","Neuronal System","Peptide hormone metabolism","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Metabolism of Angiotensinogen to Ang
iotensins","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Activation of 
NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Post NMDA receptor activation events","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,ACE2}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"Lisinopril dihydrate",83915-83-7,83915837,Renacor,"Lisinopril hydrate","Lisinopril (dihydrate)",UNII-E7199S1YWR,UNIIE7199S1YWR,CHEBI:6503,E7199S1YWR,MK-521,MK521,"83915-83-7 (hydrate)","83915837 (hy
drate)",Qbrelis,NCGC00017141-01,NCGC0001714101,CAS-83915-83-7,CAS83915837,"Zestril (TN)",L-Proline,LProline,N2-((1S)-1-carboxy-3-p,N2((1S)1carboxy3p,T0706,Prestw-301,Lisinopril}

> <pdid>
PD001442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5362118}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 65  0  0  1  0            999 V2000
   -6.3271    3.7329    0.0000 C   0  0
   -5.3685    4.8867    0.0000 N   0  0
   -5.8888    6.2935    0.0000 C   0  0
   -3.8890    4.6342    0.0000 C   0  0  1  0  0  0
   -3.3712    3.2264    0.0000 C   0  0
   -1.8931    2.9710    0.0000 C   0  0
   -0.9327    4.1234    0.0000 C   0  0  1  0  0  0
   -1.4507    5.5312    0.0000 O   0  0
   -2.9288    5.7866    0.0000 C   0  0  1  0  0  0
   -3.4467    7.1943    0.0000 C   0  0
    0.5456    3.8649    0.0000 O   0  0
    1.0618    2.4556    0.0000 C   0  0  1  0  0  0
    0.0977    1.3066    0.0000 C   0  0
    0.6114   -0.1036    0.0000 C   0  0
    2.0894   -0.3647    0.0000 C   0  0
    2.6031   -1.7748    0.0000 C   0  0
    4.0811   -2.0359    0.0000 C   0  0
    4.5949   -3.4461    0.0000 C   0  0  1  0  0  0
    3.6307   -4.5952    0.0000 C   0  0
    6.0728   -3.7072    0.0000 O   0  0
    7.0370   -2.5581    0.0000 C   0  0
    8.5142   -2.8184    0.0000 O   0  0
    6.5232   -1.1480    0.0000 C   0  0
    7.4874    0.0011    0.0000 C   0  0  1  0  0  0
    8.9649   -0.2625    0.0000 O   0  0
    9.9327    0.8846    0.0000 C   0  0
    9.4230    2.2953    0.0000 C   0  0
   11.4094    0.6211    0.0000 O   0  0
    6.9736    1.4113    0.0000 C   0  0  2  0  0  0
    7.9407    2.5590    0.0000 O   0  0
    7.4315    3.9699    0.0000 C   0  0
    5.4957    1.6724    0.0000 C   0  0  1  0  0  0
    4.0182    1.4087    0.0000 O   0  0
    3.5069   -0.0023    0.0000 C   0  0  2  0  0  0
    4.9850   -0.2578    0.0000 O   0  0
    5.5029   -1.6655    0.0000 C   0  0  2  0  0  0
    6.9810   -1.9209    0.0000 C   0  0
    4.5427   -2.8179    0.0000 C   0  0  1  0  0  0
    5.0638   -4.2254    0.0000 O   0  0
    6.5431   -4.4788    0.0000 C   0  0  1  0  0  0
    7.0659   -5.8848    0.0000 C   0  0
    8.5449   -6.1350    0.0000 C   0  0  1  0  0  0
   10.0294   -6.3503    0.0000 C   0  0
    7.5618   -7.2680    0.0000 O   0  0
    9.5011   -4.9793    0.0000 C   0  0  1  0  0  0
   10.9801   -5.2296    0.0000 O   0  0
    8.9784   -3.5734    0.0000 C   0  0  2  0  0  0
    9.9346   -2.4177    0.0000 C   0  0
    7.4994   -3.3231    0.0000 O   0  0
    3.0646   -2.5626    0.0000 C   0  0  1  0  0  0
    2.5467   -1.1548    0.0000 C   0  0  1  0  0  0
    1.0686   -0.8995    0.0000 O   0  0
    2.1063   -3.7176    0.0000 N   0  0
    2.6262   -5.1246    0.0000 C   0  0
    0.6277   -3.4648    0.0000 C   0  0
    4.9819    3.0825    0.0000 C   0  0  1  0  0  0
    5.9490    4.2302    0.0000 C   0  0
    5.4395    5.6419    0.0000 C   0  0
    6.4060    6.7890    0.0000 O   0  0
    3.5040    3.3436    0.0000 C   0  0
    2.5398    2.1945    0.0000 C   0  0  1  0  0  0
    3.0526    0.7849    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  6
  7 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  1
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 42 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 47 49  1  0
 49 40  1  0
 38 50  1  0
 50 51  1  0
 51 34  1  0
 51 52  1  1
 50 53  1  6
 53 54  1  0
 53 55  1  0
 32 56  1  0
 56 57  1  6
 57 58  1  0
 58 59  2  0
 56 60  1  0
 60 61  1  0
 61 12  1  0
 61 62  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19394

> <plate>
PLATE 009

> <well>
O18

> <supplier_cmpd_name>
Acetylspiramycin

> <ctcr_id>
11101

> <supplier_cmpd_id>
T1557

> <smiles>
CN(C)[C@H]1CC[C@@H](O[C@H]1C)O[C@H]4C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]3O)N(C)C)[C@@H](CC=O)C[C@H]4C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{T1557,Acetylspiramycin}

> <pdid>
PD014424

> <targets>
{"50S ribosome"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{158330}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   13.8406   -5.3559    0.0000 O   0  0
   11.3406   -5.3559    0.0000 O   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    5.5044  -10.7419    0.0000 C   0  0
    5.8070  -12.2110    0.0000 O   0  0
    4.0806  -10.2699    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19395

> <plate>
PLATE 009

> <well>
O19

> <supplier_cmpd_name>
Enalaprilat Dihydrate

> <ctcr_id>
1964

> <supplier_cmpd_id>
T6340

> <smiles>
O.O.CC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2C(=O)O

> <pd_targets>
{ACE,ACE2}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Peptide hormone metabolism","Infectious disease","Metabolism of Angiotensinogen to Angiotensins","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{HMS3651I15,AK671149,LS-14675,LS14675,T6340,S1657,"Enalaprilat Dihydrate"}

> <pdid>
PD003008

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{21585234}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0  1  0  0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0  2  0  0  0
    7.7980    7.4869    0.0000 C   0  0
    6.4979    8.2351    0.0000 O   0  0
    9.1002    5.2361    0.0000 C   0  0  1  0  0  0
   10.3992    5.9861    0.0000 O   0  0
    9.1002    3.7361    0.0000 C   0  0  2  0  0  0
   10.3992    2.9861    0.0000 N   0  0
    7.8011    2.9861    0.0000 C   0  0  1  0  0  0
    7.8012    1.4861    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   14.1998    4.1174    0.0000 O   0  0
   14.1998    2.6174    0.0000 S   0  0
   14.1998    1.1174    0.0000 O   0  0
   12.9006    1.8678    0.0000 O   0  0
   15.4991    1.8678    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 15  1  0
 24 25  1  1
 13 26  1  0
 26  7  1  0
 26 27  1  1
  5 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32  3  1  0
 32 33  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19396

> <plate>
PLATE 009

> <well>
O20

> <supplier_cmpd_name>
Kanamycin sulfate

> <ctcr_id>
3389

> <supplier_cmpd_id>
T0793

> <smiles>
NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kanamycin A sulfate",SR-05000001660,SR05000001660,25389-94-0,25389940,SPECTRUM1500360,HMS1920H19,HMS2091P09,Pharmakon1600-01500360,Pharmakon160001500360,CCG-40106,CCG40106,NSC757068,NSC-757068,SR-05
000001660-1,SR050000016601,SR-05000001660-3,SR050000016603,SR-05000001660-5,SR050000016605,T0793,1500360,"Kanamycin sulfate","KANAMYCIN A SULFATE"}

> <pdid>
PD009763

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16667684}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
   16.0422   -0.7979    0.0000 Cl  0  5
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.3993   -2.9127    0.0000 C   0  0
   -0.5521   -4.1515    0.0000 C   0  0
    0.9435   -4.0368    0.0000 O   0  0
   -1.2001   -5.5043    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   13.5422   -0.7979    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 17  1  0
 31 32  2  0
M  CHG  2   1  -1  33   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19397

> <plate>
PLATE 009

> <well>
O21

> <supplier_cmpd_name>
Benazepril hydrochloride

> <ctcr_id>
1108

> <supplier_cmpd_id>
T0180

> <smiles>
[Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(O)=O)C2=O.[H+]

> <pd_targets>
{ACE,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,"Primary active transporter","Metallo protease","ATP-binding cassette","Metallo protease MAE clan","ABCB subfamily","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","ATP-binding cassette transporter family","MA: Metallo (M) Peptidases","ABCB subfamily","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Bile acid and bile salt metabolism","
Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"BENAZEPRIL HYDROCHLORIDE",86541-74-4,86541744,"Benazepril HCl",Lotensin,Cibacen,Cibacene,Briem,Tensanil,Zinadril,Cibace,Labopol,"CGS 14824A HCl","Benazepril (hydrochloride)",UNII-N1SN99T69T,UNIIN1SN
99T69T,"CGS 14824A",MFCD00895734,C24H29ClN2O5,CHEBI:3012,N1SN99,T0180,SAM001246712,1505200,Prestw-1129,"Benazepril hydrochloride",CPD000469199}

> <pdid>
PD006990

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{5362123,67107870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    9.0964   -0.7233    0.0000 C   0  0
    7.8010   -1.4797    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1852    3.0091    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.9999    0.6696    0.0000 O   0  0
   -6.2788   -0.1141    0.0000 C   0  0  2  0  0  0
   -7.5963    0.6047    0.0000 C   0  0
   -8.8766   -0.1768    0.0000 N   0  0
   -7.6335    2.1051    0.0000 C   0  0
   -8.9502    2.8235    0.0000 O   0  0
   -6.2395   -1.6136    0.0000 C   0  0  2  0  0  0
   -7.5185   -2.3974    0.0000 O   0  0
   -4.9213   -2.3293    0.0000 C   0  0  2  0  0  0
   -4.8820   -3.8288    0.0000 O   0  0
   -3.6423   -1.5456    0.0000 C   0  0  1  0  0  0
   -2.3422   -2.2936    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 18  1  0
 29 30  1  6
 18 31  1  0
 32 31  1  1
 32 16  1  0
 32 33  1  0
 33 11  1  0
 33 34  1  1
  9 35  1  0
 35  3  1  0
 35 36  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19398

> <plate>
PLATE 009

> <well>
O22

> <supplier_cmpd_name>
Hygromycin B

> <ctcr_id>
2015

> <supplier_cmpd_id>
T1022

> <smiles>
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@@H]3[C@@H]2O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum2_000918,Spectrum2000918,Spectrum2-000918,"Spectrum2 000918",BSPBio_002516,BSPBio002516,BSPBio-002516,"BSPBio 002516",SPECTRUM1505362,SPBio_000796,SPBio000796,SPBio-000796,"SPBio 000796",CHEM
BL3039137,CCG-39049,CCG39049,NCGC00178623-01,NCGC0017862301,1505362,"HYGROMYCIN B"}

> <pdid>
PD000911

> <targets>
{}

> <classes>
{"anthelmintic; LD50 ip (rat) 63mg/Kg",antibacterial}

> <pubchem_cids>
{6728943}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   16.7911   -3.5262    0.0000 Cl  0  0
   15.4921   -2.7762    0.0000 C   0  0
   15.4921   -1.2762    0.0000 C   0  0
   14.1930   -0.5262    0.0000 C   0  0
   12.8940   -1.2762    0.0000 C   0  0
   11.5958   -0.5232    0.0000 C   0  0
   11.5979    0.9777    0.0000 O   0  0
   10.2997    1.7308    0.0000 C   0  0
   10.3018    3.2316    0.0000 C   0  0
    9.0036    3.9847    0.0000 N   0  0
    8.8657    5.4655    0.0000 C   0  0
    7.3985    5.7774    0.0000 C   0  0
    6.6485    4.4783    0.0000 N   0  0
    7.6522    3.3636    0.0000 C   0  0
    8.9987    0.9826    0.0000 C   0  0
    8.9980   -0.5174    0.0000 C   0  0
    7.6987   -1.2669    0.0000 C   0  0
    6.3999   -0.5164    0.0000 C   0  0
    5.1006   -1.2660    0.0000 Cl  0  0
    6.4005    0.9836    0.0000 C   0  0
    7.6998    1.7331    0.0000 C   0  0
    7.7002    2.7331    0.0000 Cl  0  0
   12.8940   -2.7762    0.0000 C   0  0
   11.5950   -3.5262    0.0000 Cl  0  0
   14.1930   -3.5262    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19399

> <plate>
PLATE 009

> <well>
P3

> <supplier_cmpd_name>
Miconazole nitrate

> <ctcr_id>
6047

> <supplier_cmpd_id>
T0344L

> <smiles>
O[N+]([O-])=O.Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1

> <pd_targets>
{MDH1,HIF1A,RECA,RECQL,CYP19A1,MAPT,CYP3A4,CYP2D6,CNR1,HTR1B,CYP51,PGR,CYP2J2,IDO1,ABCB1,AMPC,CYP1A2,AR,BCHE,CYP17A1,CYP2C19,CYP2C9,RORC,CYP121,HPL,ACHE,CYP8B1,LMNA,DNAB,KMT2A,MEN1,MAPK1,FFP,NPSR1,HTT
,USP2,TP53,GAA,GRM6,PTGS2,ABCB1B,ADORA1,ADORA3,ADRA2B,AGTR2,DRD2,MC3R,MC5R,OPRK1,FYN,SLC6A4,ABCB1A,CYP51A1,ADRA1D,DRD4,SLC6A3,CHRM1,HTR2A,ORAI1,CHRM4,HTR2B,ADRA2A,ADRB1,HRH2,CHRM2,CHRM3,OPRD1,EGFR,HTR
1A,HTR6,TBXAS1,IDO2,SLC6A2,MC4R,TACR2,ADRB3,OPRM1,DRD3,TACR1,CACNA1C,ADORA2A,ERBB2,HTR2C,TRPM2,TRPV5,ERG11,NOS3,NOS2,NR1I2,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,KCNA1,KCNA10,KCNA2
,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8
,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,KCNJ12,KCNJ14,KCNJ2,KCNJ4,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome 
P450","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Hydrolase,Reader,Kinase,Transferase,Protease,"Family C G protein-coupled receptor","Electrochemical transpor
ter","Other ion channel","Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family
 51","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 1","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Peptide r
eceptor (family A GPCR)","Cysteine protease","Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","Miscellaneous ion channel","Cytochrome P450 family 5","Voltage-gated calciu
m channel","Transient receptor potential channel","Cytochrome P450 family 19A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Lipid-like ligand receptor (family A GPCR)","Monoamine receptor"
,"Cytochrome P450 family 51A","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 1A","Cytochrome P450 family 17A","Cytochrome P450 family 2C","Nuclear hormone rece
ptor subfamily 1 group F","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Neurotransmitter receptor (family C GPCR)","Nucleotide-like receptor (family
 A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Ca2+ release-activated Ca2+ channel family","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group I",
"Cytochrome P450 19A1","Cytochrome P450 3A4","Cytochrome P450 2D6","Cannabinoid receptor","Serotonin receptor","Cytochrome P450 51A1","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrom
e P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 17A1","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pr
otein kinase MAPK family","Neuropeptide receptor","Cysteine protease C19 family","Metabotropic glutamate receptor","Adenosine receptor","Adrenergic receptor","Angiotensin receptor","Dopamine receptor"
,"Melanocortin receptor","Opioid receptor","Tyrosine protein kinase Src family","Acetylcholine receptor","Histamine receptor","Tyrosine protein kinase EGFR family","Cytochrome P450 5A1","Neurokinin re
ceptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","Nuclear hormone receptors","Acetylcho
line turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinases","3.2.1.- Glycosidases","Eicosanoid turnover","Catalytic receptors","SLC superfamily of solute carriers","Other ion channels","Voltage
-gated ion channels","L-Arginine turnover",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset","Cannabinoid receptors","5-Hydroxytryptamine receptors","A
BCB subfamily","CYP1 family","Steroid hormone receptors","1F. Retinoic acid-related orphans",CYP5,"CYP7 and CYP8 families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","CA
: Cysteine (C) Peptidases","Metabotropic glutamate receptors",Cyclooxygenase,"Adenosine receptors",Adrenoceptors,"Angiotensin receptors","Dopamine receptors","Melanocortin receptors","Opioid receptors
","Receptor kinases","SLC6 neurotransmitter transporter family",CYP39,"CYP46 and CYP51 families","Acetylcholine receptors (muscarinic)","Store-operated ion channels","Histamine receptors","Tachykinin 
receptors","Voltage-gated calcium channels","Transient Receptor Potential channels","Nitric oxide synthases","1I. Vitamin D receptor-like receptors","3C. 3-Ketosteroid receptors","Mitogen-activated pr
otein kinases (MAP kinases)","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Monoamine transporter subfamily","Orai channels","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Recepto
r tyrosine kinases (RTKs)","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Neuronal System","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Immune System",Disease,Hemostasis,"Developmental Biology","
Transport of small molecules","Metabolism of proteins","Metabolism of carbohydrates","Cellular responses to stress","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipid
s","Signaling by GPCR","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","RNA Polymerase II Transcription",Mitotic,"Innate Immune System","Infectious disease","Cell Cycle
 Checkpoints","Diseases of metabolism","Disorders of transmembrane transporters","Platelet homeostasis","Nervous system development","Ion channel transport","Signaling by Receptor Tyrosine Kinases","P
ost-translational protein modification","Glucose metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission"
,"Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","GPCR ligand binding","Tryptophan catabolism","Abacavir transmembrane transport","Generic Transcription Pathwa
y","Phospholipid metabolism","Metabolism of steroids","M Phase","Toll-like Receptor Cascades","Leishmania infection","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","HIV Infection"
,"Neurotransmitter clearance","SLC transporter disorders","Platelet calcium homeostasis","Axon guidance","Stimuli-sensing channels","Signaling by VEGF","Infection with Mycobacterium tuberculosis",SUMO
ylation,Gluconeogenesis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events"
,"Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Glycerophospholipid biosynthesis","Metabolism of stero
id hormones","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2
","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Host Interactions of HIV factors","Serotonin clearance
 from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Elevation of cytosolic Ca2+ levels","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic in
tolerance (OI)","NCAM signaling for neurite out-growth","Semaphorin interactions","TRP channels","VEGFA-VEGFR2 Pathway","Response of Mtb to phagocytosis","SUMO E3 ligases SUMOylate target proteins","E
ndogenous sterols","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Fatty acids","RUNX2 regulates bone development","Synthesis of PC","An
drogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infe
ction","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","p53-Dependent G1 DNA Damage Response","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Nucleo
tide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB sig
nalling pathway via PKC and MAPK",Eicosanoids,"Opioid Signalling","NCAM1 interactions","Sema4D in semaphorin signaling","VEGFR2 mediated vascular permeability","Suppression of phagosomal maturation","
SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Serotonin receptors","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2","RUNX2 regulates osteoblast differentiation","Sterols are 12-hydroxylated by CYP8B1","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflamm
atory cytokines production","Regulation of TP53 Expression and Degradation","Stabilization of p53","Adenosine P1 receptors",Adrenoceptors,"Dopamine receptors","Nef and signal transduction","Muscarinic
 acetylcholine receptors","EGFR Transactivation by Gastrin","Tachykinin receptors bind tachykinins","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Inhibition of nitri
c oxide production","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Autodegradation of the E3 ubiquitin ligas
e COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TRPM2,TRPV5}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{"Miconazole nitrate",22832-87-7,22832877,Andergin,Albistat,Aflorix,Conofite,Florid,Micatin,Gyno-Monistat,GynoMonistat,Epi-Monistat,EpiMonistat,Gyno-Daktar,GynoDaktar,"Miconazole (nitrate)",Brentan,Da
ktarin,Vusion,"Miconazole 7","Monistat 3","Monistat 5","Monistat 7","(+/-)-Miconazole ni","(+/)Miconazole ni",T0344L,SAM002264623,1500413,CPD000058733,"MICONAZOLE NITRATE"}

> <pdid>
PD009802

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{antifungal (topical),Anti-infection}

> <pubchem_cids>
{68553}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19400

> <plate>
PLATE 009

> <well>
P4

> <supplier_cmpd_name>
Isatin

> <ctcr_id>
11066

> <supplier_cmpd_id>
T6862

> <smiles>
C1=CC=C2C(=C1)C(=O)C(=O)N2

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Isomerase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isatin,91-56-5,91565,"1H-Indole-2,3-dione","1HIndole2,3dione","Indoline-2,3-dione","Indoline2,3dione","2,3-Indolinedione","2,3Indolinedione","INDOLE-2,3-DIONE","INDOLE2,3DIONE",Isatine,"2,3-Dioxoindo
line","2,3Dioxoindoline",Pseudoisatin,"Isatic acid lactam",Isotin,"2,3-Diketoindoline","2,3Diketoindoline","Isatinic acid anhydride","2,3-Ketoindoline","2,3Ketoindoline",o-Aminobenzoylf,oAminobenzoylf
,T6862}

> <pdid>
PD008558

> <targets>
{MAO,Apoptosis,Monoamine Oxidase}

> <classes>
{Metabolism,Apoptosis,Neuronal Signaling}

> <pubchem_cids>
{7054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5988   -1.5004    0.0000 C   0  0
    3.8978   -2.2504    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 S   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8201    4.6575    0.0000 C   0  0  2  0  0  0
   -6.3124    4.8094    0.0000 C   0  0
   -3.9423    5.8748    0.0000 C   0  0  1  0  0  0
   -4.5567    7.2441    0.0000 C   0  0
   -3.6789    8.4614    0.0000 N   0  0
   -4.1574    9.8696    0.0000 N   0  0
   -2.9452   10.7531    0.0000 C   0  0
   -1.7303    9.8733    0.0000 N   0  0
   -2.1917    8.4460    0.0000 C   0  0
   -3.0644    7.0911    0.0000 O   0  0
   -2.4492    5.7228    0.0000 C   0  0
   -1.8347    4.3545    0.0000 C   0  0
   -0.3424    4.2025    0.0000 C   0  0
    0.5353    5.4189    0.0000 C   0  0
   -0.0792    6.7872    0.0000 C   0  0
   -1.5715    6.9392    0.0000 C   0  0
    0.7985    8.0036    0.0000 F   0  0
   -2.4198    3.5435    0.0000 F   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 16 23  1  1
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19401

> <plate>
PLATE 009

> <well>
P5

> <supplier_cmpd_name>
Isavuconazole

> <ctcr_id>
11126

> <supplier_cmpd_id>
T2305

> <smiles>
C(#N)c1ccc(cc1)c1nc(sc1)[C@H](C)[C@@](Cn1ncnc1)(O)c1c(ccc(c1)F)F

> <pd_targets>
{KCNH2,ERG11,CACNA1C,KCNJ6,KCNJ9,KCNJ11,KCNA5,KCND3,KCNQ1,SCN5A}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel","Cytochrome P450","Potassium channels","Cytochrome P450 family 51","Voltage-gated potassium channel","Cytochrome P450 family 51A","Cytochrome P450 51A
1","Voltage-gated calcium channel","Voltage-gated sodium channel","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Inwardly rectifying potassium cha
nnels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation","Developmental Biology","Neuronal System",Disease,"Nervous system development","Transmission across Chemical Synapses","Diso
rders of transmembrane transporters","Potassium Channels","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","ABC transporter disorders","Voltage gated Potassium channel
s","Phase 1 - inactivation of fast Na+ channels","Phase 2 - plateau phase","NCAM signaling for neurite out-growth","GABA receptor activation","Defective ABCC8 can cause hypo- and hyper-glycemias","L1C
AM interactions","NCAM1 interactions","GABA B receptor activation","Interaction between L1 and Ankyrins","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma sub
units"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{Isavuconazole,241479-67-4,241479674,isavuconazol,"BAL 4815",BAL-4815,BAL4815,UNII-60UTO373KE,UNII60UTO373KE,"Isavuconazole (INN)",60UTO373KE,CHEBI:85979,1286730-05-9,1286730059,"Isavuconazole(BAL-481
5; RO-0094815)","Isavuconazole(BAL4815; RO0094815)",RO-0094815,RO0094815,Bal4815,isavuconazolum,"RO 0094815",BAL-8557(pro-drug),BAL8557(prodrug),SCHE,T2305}

> <pdid>
PD052298

> <targets>
{Antifungal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6918485}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 S   0  0
   -8.7032   -2.4298    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19402

> <plate>
PLATE 009

> <well>
P6

> <supplier_cmpd_name>
TB5

> <ctcr_id>
11813

> <supplier_cmpd_id>
T3596

> <smiles>
CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(s1)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TB5,948841-07-4,948841074,(2E)-1-(5-BROMOTHIOPHEN-2-YL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE,(2E)1(5BROMOTHIOPHEN2YL)3(4(DIMETHYLAMINO)PHENYL)PROP2EN1ONE,EX-A1231,EXA1231,ZINC48502322,"TB5, >=9
8 (HPLC)",CS-6169,CS6169,HY-100975,HY100975,S6602,(2E)-1-(5-Bromo-2-thienyl)-3-(4-(dimethylamino)phenyl)-2-propen-1-one,(2E)1(5Bromo2thienyl)3(4(dimethylamino)phenyl)2propen1one,(E)-1-(5-bromothiophen
-2-yl,(E)1(5bromothiophen2yl,T3596}

> <pdid>
PD061188

> <targets>
{hMAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{101571768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   15.5021   -1.2689    0.0000 Cl  0  0
   14.2030   -0.5189    0.0000 C   0  0
   14.2030    0.9811    0.0000 C   0  0
   12.9040    1.7311    0.0000 C   0  0
   11.6050    0.9811    0.0000 C   0  0
   10.3063    1.7332    0.0000 C   0  0
   10.3088    3.2341    0.0000 C   0  0
   11.6093    3.9831    0.0000 N   0  0
   11.7517    5.4636    0.0000 C   0  0
   13.2199    5.7709    0.0000 C   0  0
   13.9659    4.4696    0.0000 N   0  0
   12.9588    3.3579    0.0000 C   0  0
    9.0057    0.9842    0.0000 O   0  0
    9.0033   -0.5167    0.0000 C   0  0
    7.7027   -1.2657    0.0000 C   0  0
    7.6980   -2.7658    0.0000 C   0  0
    8.9948   -3.5198    0.0000 Cl  0  0
    6.3967   -3.5118    0.0000 C   0  0
    5.1000   -2.7578    0.0000 C   0  0
    5.1046   -1.2578    0.0000 C   0  0
    6.4059   -0.5118    0.0000 C   0  0
    6.4105    0.9882    0.0000 Cl  0  0
   11.6050   -0.5189    0.0000 C   0  0
   10.3059   -1.2689    0.0000 Cl  0  0
   12.9040   -1.2689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19403

> <plate>
PLATE 009

> <well>
P7

> <supplier_cmpd_name>
Isoconazole nitrate

> <ctcr_id>
3899

> <supplier_cmpd_id>
T6550

> <smiles>
O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CYP17A1}

> <broad_moa>
{"fungal lanosterol demethylase inhibitor"}

> <synonyms>
{"isoconazole nitrate",24168-96-5,24168965,Travogyn,Fazol,"Isoconazole (nitrate)","Isoconazole nitrate (JAN)","24168-96-5 (nitrate)","24168965 (nitrate)",Travogen,"Isoconazole nitrate, 99","Adestan G1
00",Gyno-Travogen,GynoTravogen,"EINECS 246-051-4","EINECS 2460514","R 15,454","Adestan-G (TN)","AdestanG (TN)",T6550,S2534,"Isoconazole nitrate","Isoconazole nitrate"}

> <pdid>
PD009160

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{159968}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   12.8906   -1.1227    0.0000 Cl  0  5
   10.3899    1.5199    0.0000 C   0  0
    9.0920    0.7681    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4986   -3.7428    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0080   -7.4994    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8787    3.7539    0.0000 C   0  0
    3.8704    5.2539    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 10  1  0
 25 14  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   1  -1  11   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19404

> <plate>
PLATE 009

> <well>
P8

> <supplier_cmpd_name>
Ethaverine hydrochloride

> <ctcr_id>
5245

> <supplier_cmpd_id>
T0369

> <smiles>
[Cl-].CCOc1ccc(Cc2[nH+]ccc3cc(OCC)c(OCC)cc23)cc1OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL17603566,AKOS026749877,"Ethaverine hydrochloride",985-13-7,985137,"985 13 7",Ethaquin,Consenil,Papetherine,"ETHAVERINE HCl",Laverin,Neopavrin,Paveroid,Perparin,Cebral,Isovex,Perparine,Perperin
e,"Barbonin hydrochloride",UN,1501000,Prestw-830,"ETHAVERINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antispasmodic}

> <pubchem_cids>
{118797690,5702159,13796}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    1.3000    2.2500    0.0000 S   0  5
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 S   0  0
    7.7999   -1.5000    0.0000 S   0  5
   11.5999    0.3750    0.0000 Zn  0  2
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  CHG  3   7  -1  11  -1  12   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19405

> <plate>
PLATE 009

> <well>
P9

> <supplier_cmpd_name>
Propineb

> <ctcr_id>
12639

> <supplier_cmpd_id>
T5115

> <smiles>
CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Propineb,Airone,12071-83-9,12071839,Antracol,Methylzineb,Mezineb,Propinebe,Taifen,"Bayer 46131","Zinc propylene bisdithiocarbamate","BAY 46131","Zinc 1,2-propylene bisdithiocarbamate","Zinc 1,2propyl
ene bisdithiocarbamate","Polymeric zinc propylenebis(dithiocarbamate)",DTXSID1052741,CHEBI:8175,T5115}

> <pdid>

> <targets>
{Antifungal,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{6100711}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19406

> <plate>
PLATE 009

> <well>
P10

> <supplier_cmpd_name>
Piceatannol

> <ctcr_id>
7259

> <supplier_cmpd_id>
T0610

> <smiles>
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1

> <pd_targets>
{THRB,PMP22,CDPK,LCK,MYLK,SMN1,L3MBTL1,NPC1,KDM4E,SYK,LMNA,TDP1,MAPT,BLM,DYRK1A,ALOX12,HPGD,POLB,ALDH1A1,FFP,KMT2A,MEN1,GMNN,TGR,ALD,STK33,GFER,ALOX5,MTOR,GLO1,MARK4,PRKCQ,DYRK1B,CSNK1A1,ALK,RET,MAP4K
4,LRRK2,CLK2,CAMK2A,STK3,ROCK2,SGK2,ROS1,PTK2,PRKX,GRK5,TAOK1,GSK3A,SIK2,TYRO3,HCK,CAMKK2,JAK3,PIM1,ROCK1,PRKACA,CAMK1D,MAPK10,JAK2,TNK2,FGFR1,MELK,PDGFRA,TBK1,LTK,MARK3,ACVR1,BTK,CDK8,IKBKE,MAP3K10,R
PS6KA3,GSK3B,FLT1,CASP6}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Epigenetic regulator",Transporter,"Other nuclear protein","Other cytosolic protein","Nuclear receptor",Kinase,Reader,Eraser,Hydrolase,Oxidoreduct
ase,Transferase,Lyase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Methyl-lysine/arginine binding protein","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1 group A","
CAMK protein kinase group","TK protein kinase group","Tudor domain","MBT domain","Jumonji domain-containing","CMGC protein kinase group","Atypical protein kinase group","Nuclear hormone receptor subfa
mily 1 group A member 2","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","CAMK protein kinase MLCK family","Tyrosine protein kinase Syk family","CMGC protein kinase DYRK family
","CAMK protein kinase unique family","Atypical protein kinase PIKK family","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily",Protease,"Cysteine protease","AGC protein kin
ase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein kinase group","Cysteine protease CD clan","AGC protein kinase PKC family","CK1 protein kinase
 CK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","TKL protein kinase LRRK family","CMGC protein kinase CLK family","CAMK protein kin
ase CAMK2 family","AGC protein kinase DMPK family","AGC protein kinase SGK family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Fak family","AGC protein kinase PKA family","AGC protei
n kinase GRK family","CMGC protein kinase GSK family","Tyrosine protein kinase Axl family","Other protein kinase CAMKK family","Tyrosine protein kinase JakA family","CAMK protein kinase PIM family","C
MGC protein kinase MAPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase IKK family","Tyrosine protein ki
nase Alk family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","TKL protein kinase MLK family","AGC protein kinase RSK family","Tyrosine protein kinase VEGFR family","Cysteine 
protease C14 family","CAMK protein kinase MARK subfamily","AGC protein kinase PKC delta subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","STE protein kinase MST
 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase GRK subfamily","STE protein kinase TAO subfamily","CAMK protein kinase QIK subfamily","Other protein kinase Meta subfamily","CMGC pr
otein kinase JNK subfamily","CAMK protein kinase MELK subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK8 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Catalytic receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Chromatin modifying enzymes","Eicosanoid turnover","1A. T
hyroid hormone receptors","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK
,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases",Atypical,"TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","CAMK-unique family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","Dyrk1 subfamily","FRAP subfamily","Src family","Syk family","
Peptidases and proteinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CD: Cysteine (C) Peptidases","CAMK-lik
e (CAMKL) family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","STE20 family","TKL: Tyrosine kinase-like","CLK family","CAMK2 family","DMPK family","SGK family","Protein kinase A (PK
A) family","G protein-coupled receptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Other protein kinases","PIM family","CAMK1 family","Mitogen-activated protein kinases (MAP kinases)","Cy
clin-dependent kinase (CDK) family","RSK family","C14: Caspase","MARK subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","MST su
bfamily","Rho kinase","GRK4 subfamily","TAO subfamily","GSK subfamily","QIK subfamily","CAMKK family","JNK subfamily","MELK subfamily","IKK family","Receptor serine/threonine kinase (RSTK) family","CD
K8 subfamily","Mixed Lineage Kinase (MLK) family","RSK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Ty
pe XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Meta subfamily","Janus kinase (JakA) family","Ack family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDG
FR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Tec family","MLK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of proteins","Developmental Biology",Disease,"Signal Transduction","Metabolism of RNA","Gene expression (Transcription)","Transport of small molecules","Cell Cycle","DNA Repair","Neuronal
 System",Metabolism,"Protein localization","Post-translational protein modification","Nervous system development","Infectious disease","Signaling by Rho GTPases","Metabolism of non-coding RNA","RNA Po
lymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Base Excisi
on Repair","Biological oxidations","Mitochondrial protein import","The citric acid (TCA) cycle and respiratory electron transport",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myeli
nation","HIV Infection","RHO GTPase Effectors","snRNP Assembly","Generic Transcription Pathway","Plasma lipoprotein clearance","Leishmania infection","M Phase","Nonhomologous End-Joining (NHEJ)","Neur
otransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution o
f Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","SUMO E3 ligases SUMOylate target proteins","Host Interactions of HIV factors","
RHO GTPases activate PAKs","Transcriptional Regulation by TP53","LDL clearance","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynapti
c events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G0 and Early G1","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Resolution of AP sites 
via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","G1/S Transition","Pyruvate metabolism","SUMOylation of intracellular receptors","The role of Nef in HIV-1 replication and di
sease pathogenesis","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous
 Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Methylation","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Ac
tivation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 E
xpression and Degradation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 De
gradation","Organelle biogenesis and maintenance","Cellular responses to external stimuli","Immune System","Cilium Assembly","Signaling by GPCR","Diseases of signal transduction by growth factor recep
tors and second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hippo","Ion channel transport","Cytokine Signaling in Immune system","Innate Immun
e System","Signaling by Receptor Tyrosine Kinases","Anchoring of the basal body to the plasma membrane","GPCR downstream signalling","Signaling by WNT in cancer","Axon guidance","Cellular Senescence",
"Signaling by PTK6","Stimuli-sensing channels","SARS-CoV Infections","Signaling by Interleukins","FLT3 signaling in disease","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by FGFR i
n disease","Signaling by PDGFR in disease","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by VEGF","G alpha (i) signalling events","Signaling by AMER1 mutants","RET signaling","
Oxidative Stress Induced Senescence","PTK6 promotes HIF1A stabilization","Semaphorin interactions","Parasite infection","G alpha (q) signalling events","SARS-CoV-1 Infection","Interleukin-2 family sig
naling","Signaling by FLT3 ITD and TKD mutants","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Signaling by FGFR1 in disease","Drug resistance of PDGFR mutants","Toll Like Recepto
r 4 (TLR4) Cascade","Signaling by RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGF ligand-receptor interactions","Visual phototransduction","Truncations of AMER1 destabilize t
he destruction complex","Sema4D in semaphorin signaling","Leishmania phagocytosis","SARS-CoV-1 Genome Replication and Transcription","Interleukin-15 signaling","STAT5 activation downstream of FLT3 ITD
 mutants","Centrosome maturation","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","FGFR1 mutant receptor activation","Imatinib-resistant PDGFR mutants","MyD88-independe
nt TLR4 cascade","Signaling downstream of RAS mutants","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","VEGF binds to VEGFR leading to receptor dimerization","TP53 Regulates Transcription of
 Cell Death Genes","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Sema4D induced cell migration and growth-cone collapse","FCGR3A-m
ediated phagocytosis","ADORA2B mediated anti-inflammatory cytokines production","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome","Nef and signal transduction","Loss of proteins
 required for interphase microtubule organization from the centrosome","MAP kinase activation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","TP53 Regulates Tr
anscription of Caspase Activators and Caspases",Inactivation,"recovery and regulation of the phototransduction cascade","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitoti
c centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors","CREB phosphorylat
ion"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,IRF3}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{piceatannol,10083-24-6,10083246,3-Hydroxyresveratol,3Hydroxyresveratol,"3,5,3',4'-Tetrahydroxystilbene","3,5,3',4'Tetrahydroxystilbene","(E)-4-(3,5-dihydroxystyryl)benzene-1,2-diol","(E)4(3,5dihydrox
ystyryl)benzene1,2diol","3,3',4'5-Tetrahydroxystilbene","3,3',4'5Tetrahydroxystilbene","4-((E)-2-(3,5-dihydroxyphenyl)ethenyl)benzene-1,2-diol","4((E)2(3,5dihydroxyphenyl)ethenyl)benzene1,2diol","3,3'
,4,5'-Tetrahydroxystilbene","3,3',4,5'Tetrahydroxystilbene",EI-271,S3026,Piceatannol}

> <pdid>
PD002653

> <targets>
{Syk,Others}

> <classes>
{}

> <pubchem_cids>
{667639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19407

> <plate>
PLATE 009

> <well>
P11

> <supplier_cmpd_name>
Sulbentine

> <ctcr_id>
10956

> <supplier_cmpd_id>
T0202

> <smiles>
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1

> <pd_targets>
{OPRM1,RORC,OPRD1,KMT2A,MEN1,LMNA,HTT}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Epigenetic regulator","Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor","Nuclear receptor",Reader,"Peptide receptor (fam
ily A GPCR)","Nuclear hormone receptor subfamily 1",Bromodomain,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Opioid receptor","Nuclear hormone receptor subf
amily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Opioid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle","Signaling by GPCR","RNA Polymerase II Transcription",Mitotic,"GPCR downstream signalling","Generic Transcription Pathway","GPCR l
igand binding","M Phase","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Transcriptional Regulation by ME
CP2","Opioid Signalling","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","Mitotic Anaphase","Regulation of MECP2 expression and activity","G-protein activation"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{Dibenzthione,350-12-9,350129,Carbothialdine,Dibenzthion,Afungin,Dibenzothione,Fungiplex,Refungine,Sulbentin,Noticin,Mecal,"Carbothialdin D47","Sulbentine (INN)","D 47",UNII-D0NR12WK9J,UNIID0NR12WK9J,
"3,5-dibenzyl-1,3,5-thiadiazinane-2-thione","3,5dibenzyl1,3,5thiadiazinane2thione",D0NR12WK9J,M,T0202,Sulbentine}

> <pdid>
PD000192

> <targets>
{Antifungal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{67686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   12.1347   -0.9886    0.0000 H   0  3
    9.6347   -0.9886    0.0000 Cl  0  5
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1522   -1.5883    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.3855    1.5484    0.0000 N   0  0
    4.9024    1.7729    0.0000 C   0  0
    3.8022    0.7533    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  2  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19408

> <plate>
PLATE 009

> <well>
P12

> <supplier_cmpd_name>
Fasudil hydrochloride

> <ctcr_id>
4951

> <supplier_cmpd_id>
T3060

> <smiles>
[H+].[Cl-].O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23

> <pd_targets>
{ROCK2,ROCK1,HTT,PRKCD,CDK8,PRKACA,RPS6KA3,AURKB,PRKX,PRKCG,PRKCE,CYP3A4,CYP2D6,PRKCQ,PRKD2,MAP4K4,LRRK2,DAPK3,PRKG1,PRKACB,PRKACG,PKN2,LEF,MYLK,KCNH2,SGK2,CDK5,PRKD3,CLK4,CDK7,RPS6KB1,KMT2A,MEN1,AKT1
,SMN1,AKT3,PKN1,CHEK2,STK33,CCR2,RPS6KA5,CCL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Epigenetic regulator","Membrane receptor",Kinase,"Cytochrome P450",Protease,"Voltage-gated ion channel",Reader,"Family A G protein-coupled receptor","Prot
ein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Metallo protease","Potassium channels",Bromodomain,"Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","AGC p
rotein kinase group","CMGC protein kinase group","Other protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CAMK protein kinase group","STE protein kinase group","TKL protei
n kinase group","Metallo protease MAE clan","Voltage-gated potassium channel","Tudor domain","Chemokine receptor","AGC protein kinase DMPK family","AGC protein kinase PKC family","CMGC protein kinase 
CDK family","AGC protein kinase PKA family","AGC protein kinase RSK family","Other protein kinase AUR family","Cytochrome P450 3A4","Cytochrome P450 2D6","CAMK protein kinase PKD family","STE protein 
kinase STE20 family","TKL protein kinase LRRK family","CAMK protein kinase DAPK family","AGC protein kinase PKG family","AGC protein kinase PKN family","Metallo protease M34 family","CAMK protein kina
se MLCK family","AGC protein kinase SGK family","CMGC protein kinase CLK family","AGC protein kinase AKT family","CAMK protein kinase RAD53 family","CAMK protein kinase unique family","CC chemokine re
ceptor","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDK8 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase PKC alpha subfamily","A
GC protein kinase PKC eta subfamily","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase p70 subfamily","AGC protein kinase
 MSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","AGC: Containing PKA",PKG,"PKC families","CM
GC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Steri
le 7","Sterile 11","Sterile 20 kinases","Potassium channels","Chemokine receptors","DMPK family","Protein kinase C (PKC) family","Cyclin-dependent kinase (CDK) family","Protein kinase A (PKA) family",
"RSK family","Other protein kinases","Protein kinase D (PKD) family","STE20 family","TKL: Tyrosine kinase-like","Death-associated kinase (DAPK) family","Protein kinase G (PKG) family","Protein kinase 
N (PKN) family","Myosin Light Chain Kinase (MLCK) family","Voltage-gated potassium channels","SGK family","CLK family","Akt (Protein kinase B","PKB) family","CAMK-like (CAMKL) family","CAMK-unique fam
ily","Rho kinase","Delta subfamily","CDK8 subfamily","RSK subfamily","Aurora kinase (Aur) family","Alpha subfamily","Eta subfamily","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","CDK5 sub
family","CDK7 subfamily","p70 subfamily","CHK1 subfamily","MSK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Signal Transduction",Disease,"Cell Cycle","Immune System","Neuronal System",Metabolism,"Cellular responses to external stimuli","Programmed 
Cell Death",Hemostasis,"Muscle contraction","Transport of small molecules","Metabolism of RNA","Nervous system development","RNA Polymerase II Transcription","Intracellular signaling by second messeng
ers","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Innate Immune System","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipid
s","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases",Apoptosis,"Platelet homeostasis","Signaling by Rho GTPases","Cardiac conducti
on","Ion channel transport","MTOR signalling","Metabolism of non-coding RNA","Axon guidance","Generic Transcription Pathway","DAG and IP3 signaling","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M ph
ases","Toll-like Receptor Cascades","M Phase","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Fcgamma receptor (FCGR) dependent phagocytosis","Biosynthesis of
 specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR downstream signalling","Sphingolipid metabolism","Cellular Senescence","Signaling by PTK6","Caspase activat
ion via extrinsic apoptotic signalling pathway","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Uptake and actions of bacterial toxins","Phase 3 - rapid repolarisation","Stimuli-se
nsing channels","HIV Infection","mTORC1-mediated signalling","snRNP Assembly","GPCR ligand binding","Semaphorin interactions","Transcriptional Regulation by MECP2","CaM pathway","Signaling by NOTCH1 H
D+PEST Domain Mutants in Cancer","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Glutamate binding","activation of A
MPA receptors and synaptic plasticity","Role of phospholipids in phagocytosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Sphing
olipid de novo biosynthesis","Oxidative Stress Induced Senescence","PTK6 promotes HIF1A stabilization","Caspase activation via Dependence Receptors in the absence of ligand","cGMP effects","RHO GTPase
s activate PKNs","Uptake and function of anthrax toxins","RHO GTPases activate PAKs","Transcriptional Regulation by TP53","HIV Life Cycle","Class A/1 (Rhodopsin-like receptors)","Sema4D in semaphorin 
signaling","Regulation of MECP2 expression and activity","Calmodulin induced events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","MyD88 cascade initiated on plasm
a membrane","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Trafficking of AMPA receptors","Biosynthesis of maresins",Xenobiotics,"Visual phototransduction","R
egulation of TP53 Activity","Late Phase of HIV Life Cycle","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Peptide ligand-binding receptors","Sema4D 
induced cell migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Separation of Sister Chromatids","ADOR
A2B mediated anti-inflammatory cytokines production","Trafficking of GluR2-containing AMPA receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","The phototransduction cascade","Regulation
 of TP53 Activity through Phosphorylation","Transcription of the HIV genome","Regulation of TP53 Expression and Degradation","PKA-mediated phosphorylation of CREB","Chemokine receptors bind chemokines
","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","HIV Transcription Elongation","
Regulation of TP53 Degradation","PKA activation","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PKIA,PRKACA,ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{"ASUDIL (HA1077) HC","ASUDIL (HA 1077) HC","1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-,monohydrochloride","1H1,4Diazepine, hexahydro1(5isoquinolinylsulfonyl),monohydrochloride","1H 1","
4 Diazepine","hexahydro 1 (5 isoqui",541,S1573,"Fasudil hydrochloride","Fasudil (HA-1077) HCl"}

> <pdid>
PD001304

> <targets>
{Rho-kinases,ROCK,Autophagy}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{657249,163751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5966    1.5042    0.0000 C   0  0
   -3.8990    0.7582    0.0000 C   0  0
   -5.1966    1.5123    0.0000 N   0  0
   -6.5510    0.8979    0.0000 C   0  0
   -7.5493    2.0175    0.0000 C   0  0
   -6.7930    3.3128    0.0000 N   0  0
   -5.3273    2.9938    0.0000 C   0  0
   -2.5949    3.0050    0.0000 O   0  0
   -3.8934    3.7577    0.0000 C   0  0
   -3.8917    5.2585    0.0000 C   0  0
   -5.1894    6.0108    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19409

> <plate>
PLATE 009

> <well>
P13

> <supplier_cmpd_name>
Imazalil

> <ctcr_id>
1452

> <supplier_cmpd_id>
T1113

> <smiles>
Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1

> <pd_targets>
{IDO1,LMNA,RORC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor
 subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"1.13.11.- Dioxygenases","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"RNA Polymerase II Transcription","Tryptophan catabolism","M Phase","Generic Transcriptio
n Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation
 of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP19A1,CYP1A2,CYP2B6,CYP2C9,CYP2J2,CYP3A4,CYP3A5,NR1I2,PPARA,PTGER2}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{IMAZALIL,Enilconazole,35554-44-0,35554440,Deccozil,Chloramizol,Fungaflor,Imaverol,Clinafarm,"Eniloconazol (SP)","Deccozil S 75","Enilconazole (BPC)",Florasan,Fungazil,Magnate,"1-(2-(Allyloxy)-2-(2,4-
dichlorophenyl)ethyl)-1H-imidazole","1(2(Allyloxy)2(2,4dichlorophenyl)ethyl)1Himidazole",1H-Imidazole,1HImidazole,1,T1113,Prestw-963,Imazalil}

> <pdid>
PD013183

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{37175}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    7.5987   -1.2614    0.0000 H   0  3
    5.0987   -1.2614    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 S   0  0
   -3.8974    0.7504    0.0000 O   0  0
   -2.5987    0.0002    0.0000 O   0  0
   -5.1981   -1.4992    0.0000 N   0  0
   -5.1012   -3.0033    0.0000 C   0  0
   -6.2014   -4.0229    0.0000 C   0  0
   -7.6846   -3.7984    0.0000 C   0  0
   -8.4337   -2.4989    0.0000 N   0  0
   -7.8848   -1.1029    0.0000 C   0  0
   -6.4512   -0.6617    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19410

> <plate>
PLATE 009

> <well>
P14

> <supplier_cmpd_name>
ML-7 hydrochloride

> <ctcr_id>
3040

> <supplier_cmpd_id>
T3050

> <smiles>
[H+].[Cl-].Ic1cccc2c1cccc2[S](=O)(=O)N3CCCNCC3

> <pd_targets>
{NPSR1,LMNA,GMNN,CYP3A4,CYP2D6,ROCK1,TP53,CYP2C19,CYP1A2,TSHR,LEF,MYLK,NFKB1,RORC,MTOR,CHRM1,NFO,MAPT,MAPK1,PMP22,KMT2A,MEN1,TRPC6}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Transcription factor","Other cytosolic protein","Family A G protein-coupled receptor","Cytochrome P450",Kinase,Protease,"Nuc
lear receptor","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 1","Metallo protease","Nuclear hormone receptor subfami
ly 1","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2D","AGC protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Glycohormone 
receptor","Metallo protease MAE clan","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Neuropeptide receptor","Cytochrome P450 3A4","Cytochro
me P450 2D6","AGC protein kinase DMPK family","Cytochrome P450 2C19","Cytochrome P450 1A1","Metallo protease M34 family","CAMK protein kinase MLCK family","Nuclear hormone receptor subfamily 1 group F
 member 3","Atypical protein kinase PIKK family","AGC protein kinase ROCK subfamily","Atypical protein kinase FRAP subfamily","Epigenetic regulator","Ion channel",Hydrolase,Reader,"Voltage-gated ion c
hannel","Small molecule receptor (family A GPCR)",Bromodomain,"Transient receptor potential channel","Monoamine receptor","CMGC protein kinase group","Acetylcholine receptor","CMGC protein kinase MAPK
 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Neuropeptide S receptor","CYP3 family","CYP2 family: drug metabolising subset","A
GC: Containing PKA",PKG,"PKC families","CYP1 family","Glycoprotein hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans",Atypical,"DMPK family","M
yosin Light Chain Kinase (MLCK) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Rho kinase","FRAP subfamily","Ion channels","Voltage-gated ion channels","Acetylcholine recepto
rs (muscarinic)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Transient Receptor Potential channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Developmental Biology","Signal Transduction","Immune System","Gene expression (Transcription)","Infectious disease",Mitotic,"Metabolism of lipids","Biological oxidati
ons","Nervous system development","Cell Cycle Checkpoints","Signaling by Rho GTPases","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Leishmania infection","M Phase","Mitotic 
G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Axon guidance","G1/S DNA Damage Checkpoints","Uptake and actions o
f bacterial toxins","RHO GTPase Effectors","Signaling by Interleukins","Generic Transcription Pathway","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","G1/S Transition","Bio
synthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Semaphorin interactions","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins","RHO GTPases 
activate PAKs","Interleukin-1 family signaling","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic
 Anaphase","Activation of the pre-replicative complex","Biosynthesis of maresins",Xenobiotics,"Sema4D in semaphorin signaling","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","RUNX3 R
egulates Immune Response and Cell Migration","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SP
Ms","CYP2E1 reactions","Sema4D induced cell migration and growth-cone collapse","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1
/3 activation","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Neu
ronal System","Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune System","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR
5) Cascade","Netrin-1 signaling","Amine ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Role of second messengers in netrin-1 signaling",
"Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TRPC6}

> <broad_moa>
{"myosin light chain kinase inhibitor"}

> <synonyms>
{SCHEMBL1981350,110448-33-4,110448334,"ML-7 HYDROCHLORIDE","ML7 HYDROCHLORIDE","1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride","1((5Iodonaphthalen1yl)sulfonyl)1,4diazepane hydrochlor
ide","ML-7 HCl","ML7 HCl","ML 7 hydrochloride","ML 7","ML-7 (hydrochloride)","ML7 (hydrochloride)",1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,1(5Iodonaphthalene1sulfonyl)1Hhexahydro1,"4-diazepine
 hydrochlori","4diazepine hydrochlori",T3050,EI-197,"EMD 475880","ML-7 hydrochloride",475880,ML-7?HCl}

> <pdid>
PD015772

> <targets>
{"Serine/threonin kinase",MLCK,ML-7,Hydrochloride}

> <classes>
{}

> <pubchem_cids>
{67236210,9803932}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    0.3340    1.2824    0.0000 C   0  0
    1.7696    1.7171    0.0000 C   0  0
    2.1105    3.1778    0.0000 O   0  0
    2.8642    0.6902    0.0000 O   0  0
    2.5231   -0.7713    0.0000 C   0  0
    1.0197   -0.6897    0.0000 C   0  0
    0.4185   -1.9864    0.0000 C   0  0
    1.6226   -2.7208    0.0000 C   0  0
    2.8016   -3.4913    0.0000 C   0  0  2  0  0  0
    2.7951   -4.9833    0.0000 O   0  0
    4.0916   -5.7394    0.0000 C   0  0
    5.3937   -4.9947    0.0000 C   0  0
    4.0860   -7.2394    0.0000 O   0  0
    3.2509   -1.9754    0.0000 C   0  0
    2.5012   -1.3137    0.0000 C   0  0
    4.6224   -1.3751    0.0000 C   0  0
    4.7327    0.2161    0.0000 C   0  0  1  0  0  0
    5.9520    1.0635    0.0000 O   0  0
    5.5623    2.5120    0.0000 C   0  0
    6.5051    3.6787    0.0000 O   0  0
    4.0643    2.5889    0.0000 C   0  0
    3.2664    3.8591    0.0000 C   0  0
    3.4895    1.2209    0.0000 C   0  0  2  0  0  0
    2.1559    0.5422    0.0000 C   0  0  1  0  0  0
    0.6068    0.6396    0.0000 C   0  0
    1.0494   -0.4819    0.0000 O   0  0
   -0.4496   -0.5554    0.0000 C   0  0
   -1.1347   -1.8898    0.0000 O   0  0
   -1.2636    0.7056    0.0000 C   0  0
   -0.5785    2.0400    0.0000 C   0  0
   -2.7626    0.6321    0.0000 C   0  0
   -3.5766    1.8931    0.0000 C   0  0
   -5.0748    1.8196    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 23 21  1  1
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
 24 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19411

> <plate>
PLATE 009

> <well>
P15

> <supplier_cmpd_name>
Eupalinolide A

> <ctcr_id>
12640

> <supplier_cmpd_id>
T6S2238

> <smiles>
CC(=O)OC\C1=C/C[C@H](OC(C)=O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C1)OC(=O)C(\C)=C\CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eupalinolide A","Eupalinolide B",877822-41-8,877822418,C24H30O9,Eupalinolide-A,EupalinolideA,DTXSID50855825,HY-N0753,HYN0753,ZINC100067617,CS-0009781,CS0009781,N2752,Y0078,T6S2238}

> <pdid>
PD086970

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71463992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5938    4.6845    0.0000 N   0  0
   -7.0600    6.1102    0.0000 C   0  0
   -7.5957    3.5682    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 N   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -0.7106   -3.6291    0.0000 O   0  0
   -5.8396   -2.3989    0.0000 C   0  0
   -7.1567   -3.0918    0.0000 C   0  0
   -8.2151   -2.0288    0.0000 N   0  0
   -7.5314   -0.6946    0.0000 C   0  0
   -8.0659    0.7069    0.0000 C   0  0
   -7.1194    1.8706    0.0000 C   0  0
   -5.6383    1.6327    0.0000 C   0  0
   -5.1038    0.2312    0.0000 C   0  0
   -6.0503   -0.9325    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19412

> <plate>
PLATE 009

> <well>
P16

> <supplier_cmpd_name>
Go 6983

> <ctcr_id>
1001

> <supplier_cmpd_id>
T6313

> <smiles>
COc1ccc2n(CCCN(C)C)cc(c2c1)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45

> <pd_targets>
{PRKCD,PRKCG,PRKCB,PRKCZ,PRKCA,CACNA1C,CACNB2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Voltage-gated calcium channel","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC delta subfa
mily","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily","Alpha subfamily","Iota subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Cell Cycle","Intracellular signaling by second messengers","Transmission across Chemical Synapses",Mitotic,"Signaling by Nuclear Receptors","Signaling by GPCR
","DAG and IP3 signaling","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","ESR-mediated signaling","GPCR downstream signalling","CaM pathway","Glutamate binding","activatio
n of AMPA receptors and synaptic plasticity","Mitotic Prophase","Extra-nuclear estrogen signaling","G alpha (i) signalling events","Calmodulin induced events","Trafficking of AMPA receptors","Nuclear 
Envelope Breakdown","Estrogen-stimulated signaling through PRKCZ","Visual phototransduction","Trafficking of GluR2-containing AMPA receptors","Depolymerisation of the Nuclear Lamina","The phototransdu
ction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{PRKCA,PRKCB,PRKCD,PRKCG,PRKCZ}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{Go6983,Go-6983,"Go 6983","Goe 6983",Go-6893,Go6893,"Go 6893",Goe-6983,Goe6983,"Go 6983;Goe 6983","G? 6983",MFCD04040031,"G&ouml; 6983","Gouml 6983",MLS006011225,CHEMBL261491,GTPL5192,SCHEMBL1680253,C
HEBI:91455,DTXSID60274402,HMS3229E15,HMS3650B11,HMS3651D10,BCP06669,EX-A1221,EXA1221,"EX A1221",ZINC252,T6313,"EMD 365251",SY-Go6983,365251}

> <pdid>
PD010518

> <targets>
{PKC}

> <classes>
{}

> <pubchem_cids>
{3499}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   17.9976   -0.7406    0.0000 H   0  3
   15.4976   -0.7406    0.0000 Cl  0  5
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3977    0.0159    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   12.9969    0.0208    0.0000 C   0  0
   12.9939    1.5206    0.0000 C   0  0
   11.6937    2.2681    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19413

> <plate>
PLATE 009

> <well>
P17

> <supplier_cmpd_name>
Terbinafine hydrochloride

> <ctcr_id>
5596

> <supplier_cmpd_id>
T1411

> <smiles>
[H+].[Cl-].CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12

> <pd_targets>
{SQLE,RORC,LMNA,SLC6A2,SIGMAR1,ADRA2A,CYP2D6,ERG1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Transporter,"Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Family A G protein-cou
pled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone recep
tor subfamily 1 group F","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","G protein-coupled receptor
s","Cytochrome P450","1F. Retinoic acid-related orphans","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP2 family: drug metabolising subset","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription",Mitotic,"Disorders of transmembrane transporters","Inf
ectious disease","Signaling by GPCR","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","M Phase","SLC transporter disorders","SARS-CoV Infections","GPCR ligand binding",
"Phase I - Functionalization of compounds","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes ort
hostatic intolerance (OI)","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SREBF (SREBP)","RUN
X3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"CYP2E1 reactions","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{SQLE}

> <broad_moa>
{"fungal squalene epoxidase inhibitor"}

> <synonyms>
{AKOS026750103,AC-761,AC761,CT0259,"Terbinafine hydrochloride","Terbinafine HCl",78628-80-5,78628805,Lamisil,"Lamisil AT",Terbinafina,Terbinafinum,UNII-012C11ZU6G,UNII012C11ZU6G,Zabel,"Terbinafine (hy
drochloride)",C21H26ClN,CPD000469152,CHEBI:77614,012C11ZU6,SAM001246565,1505392,"TERBINAFINE HYDROCHLORIDE"}

> <pdid>
PD009684

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{50986900,11324905,5282481}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.2559   -4.6520    0.0000 C   0  0
    5.8646   -6.1001    0.0000 N   0  0
    6.8071   -7.2647    0.0000 C   0  0
    8.2897   -7.0313    0.0000 C   0  0
    9.2338   -8.1979    0.0000 C   0  0
   10.7164   -7.9645    0.0000 S   0  0
   11.6605   -9.1312    0.0000 C   0  0
   11.1221  -10.5312    0.0000 N   0  0
   13.1423   -8.8979    0.0000 N   0  0
    4.3672   -6.1750    0.0000 C   0  0
    3.4207   -7.3387    0.0000 C   0  0
    1.9397   -7.1008    0.0000 C   0  0
    1.4052   -5.6993    0.0000 C   0  0
    2.3517   -4.5356    0.0000 C   0  0
    3.8327   -4.7735    0.0000 C   0  0
   16.9431   -3.0160    0.0000 C   0  0
   16.9431   -4.5160    0.0000 S   0  0
   16.9431   -6.0160    0.0000 O   0  0
   15.6438   -5.2655    0.0000 O   0  0
   18.2424   -5.2655    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 33 28  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19414

> <plate>
PLATE 009

> <well>
P18

> <supplier_cmpd_name>
Ro 31-8220 Mesylate

> <ctcr_id>
2798

> <supplier_cmpd_id>
T6643

> <smiles>
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45.C[S](O)(=O)=O

> <pd_targets>
{PRKCA,HST2,HIPK1,TP53,SIRT1,SIRT2,RPS6KB1,PIM1,PRKCB,TBK1,RPS6KA3,GSK3B,MAPT,FTL,RPS6KA2,KMT2A,MEN1,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,MDH,SIRT3,RORC,ALD,PRKACA,CTRB1,FFP,MAP4K1,VR
K2,MAP3K8,VRK1,MAPK1,RECQL,HSD17B10,CYP3A4,TSHR,ALOX15,LEF,RPS6KA5}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor",Kinase,Eraser,Reader,Oxidoreductase,"Nuclear receptor",Transferase,Protease,"
Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase","Histone deacetylase",Bromodomain,"Nuclear hormone receptor subfamily 1","Serine protease","Cysteine protease","Cytochrome P450 
family 3","Peptide receptor (family A GPCR)","Metallo protease","AGC protein kinase group","CMGC protein kinase group","HDAC class III","CAMK protein kinase group","Other protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","STE protein kinase group","CK1 protein kinase group","Serine protease PA clan","Cysteine protease CA clan","Cytochrome P450 family 3A","Glycohormone receptor",
"Metallo protease MAE clan","AGC protein kinase PKC family","CMGC protein kinase DYRK family","AGC protein kinase RSK family","CAMK protein kinase PIM family","Other protein kinase IKK family","CMGC p
rotein kinase GSK family","Nuclear hormone receptor subfamily 1 group F member 3","AGC protein kinase PKA family","STE protein kinase STE20 family","STE protein kinase STE11 family","CK1 protein kinas
e VRK family","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family","AGC protein kinase PKC alpha subfami
ly","CMGC protein kinase HIPK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase ERK1","AGC protein kinase MSK sub
family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Catalytic receptors","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","AGC: Co
ntaining PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","3.5.1.- Histone deacetylases (HDACs)","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","1F. Ret
inoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CK1: Casein kinase 1","CYP3 family","Glycoprotein hormone receptors",Lipoxygenases,"Protein kinase C (
PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","RSK family","PIM family","Other protein kinases","Glycogen synthase kinase (GSK) family","Protein kinase A 
(PKA) family","STE20 family","Vaccina related kinase (VRK) family","STE-unique family","Mitogen-activated protein kinases (MAP kinases)","Delta subfamily","HIPK subfamily","p70 subfamily","Alpha subfa
mily","IKK family","RSK subfamily","GSK subfamily","KHS subfamily","ERK subfamily","MSK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Cell Cycle",Disease,"Immune System","Neuronal System","Vesicle-mediated transport",Metabolism,"Signaling by GPCR","RNA Polymerase II Transcrip
tion","Cell Cycle Checkpoints",Mitotic,"MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Infectious disease","Transmission ac
ross Chemical Synapses","Membrane Trafficking","Cytokine Signaling in Immune system","Metabolism of vitamins and cofactors","Metabolism of amino acids and derivatives","Metabolism of lipids","GPCR dow
nstream signalling","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","M Phase","mTORC1-mediated signalling","FLT3 signaling in disease","Toll-like Receptor Cascades","SARS-CoV Infections"
,"Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Signaling by Interleukins","Metabolism of water-soluble vitamins and 
cofactors","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and actions of bacterial toxins","G alpha (i) signalling ev
ents","Transcriptional Regulation by TP53","p53-Dependent G1/S DNA damage checkpoint","FOXO-mediated transcription","Mitotic Metaphase and Anaphase","Signaling by FLT3 ITD and TKD mutants","Mitotic Pr
ophase","Toll Like Receptor 4 (TLR4) Cascade","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis",
"Transcriptional regulation by RUNX3","G2/M Transition","Interleukin-1 family signaling","Cobalamin (Cbl","vitamin B12) transport and metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasit
e growth and survival","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Visual phototransduction","Regulation of TP53 Activity","p53-Dependent G1 DNA Damage Response","Regul
ation of FOXO transcriptional activity by acetylation","Mitotic Anaphase","STAT5 activation downstream of FLT3 ITD mutants","Nuclear Envelope Breakdown","MyD88-independent TLR4 cascade","MyD88 cascade
 initiated on plasma membrane","SARS-CoV-1 Genome Replication and Transcription","Post NMDA receptor activation events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"
,"RUNX3 Regulates Immune Response and Cell Migration","Centrosome maturation","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection",
"Biosynthesis of DPAn-3 SPMs","The phototransduction cascade","Regulation of TP53 Activity through Phosphorylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Depolymerisation of the N
uclear Lamina","TRIF(TICAM1)-mediated TLR4 signaling","MAP kinase activation","Replication of the SARS-CoV-1 genome","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase
 microtubule organization from the centrosome","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis 
of DPAn-3-derived protectins and resolvins",Inactivation,"recovery and regulation of the phototransduction cascade","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (N
E) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","ERK/MAPK ta
rgets","ERKs are inactivated"}

> <broad_targets>
{AKT1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,ROCK1,RPS6KB1,SIRT1}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"Ro 31-8220 mesylate","Ro 318220 mesylate",138489-18-6,138489186,"Bisindolylmaleimide IX mesylate","Ro 31-8220 (mesylate)","Ro 318220 (mesylate)","RO31-8220 mesylate","RO318220 mesylate","Bisindolylm
aleimide IX, Methanesulfonate",CHEMBL1591531,"InSolution&trade; Ro-31-8220","InSolution&trade; Ro318220",BMK1-D9,BMK1D9,"RO31-8220 methanesulfonate","RO318220 methanesulfonate",Ro?31-8220,Ro?318220,T6
643,"EMD 557520",2002,EI-283,"Ro 31-8220 Mesylate",557520}

> <pdid>
PD038906

> <targets>
{"Broad Spectrum Inhibitor",Ro-31-8220,PKC}

> <classes>
{}

> <pubchem_cids>
{11628205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.9757    5.3277    0.0000 C   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  2  0  0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.3800    1.8800    0.0000 C   0  0
    1.9200    1.4500    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  2  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    1.8340   -1.4975    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
   -0.8100    1.5100    0.0000 O   0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -4.5468    6.8759    0.0000 O   0  0
   -5.8863    4.6501    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 10  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 11 21  1  1
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24  6  1  0
  6 25  1  6
  2 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19415

> <plate>
PLATE 009

> <well>
P19

> <supplier_cmpd_name>
Pseudolaric Acid C

> <ctcr_id>
12641

> <supplier_cmpd_id>
T7029

> <smiles>
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PSEUDOLARIC ACID C",82601-41-0,82601410,Pseudolaric-Acid-C,PseudolaricAcidC,"pseudolaric acid C1",CHEMBL225131,HY-N0672,HYN0672,ZINC14509655,AKOS037514805,CS-0009704,CS0009704,N2140,T7029,"Pseudolar
ic Acid C"}

> <pdid>
PD086872

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{6440704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
   12.7963   -1.1250    0.0000 Cl  0  0
   10.2963   -1.1250    0.0000 Cl  0  0
    7.7957   -1.5033    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.9000    0.7492    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    6.4980    0.7475    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19416

> <plate>
PLATE 009

> <well>
P20

> <supplier_cmpd_name>
Iso-H7 dihydrochloride

> <ctcr_id>
12642

> <supplier_cmpd_id>
T7501

> <smiles>
Cl.Cl.CC1CN(CCN1)S(=O)(=O)c1cccc2cnccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SOH7 DIHYDROCHLORID",140663-38-3,140663383,"1-(5-Isoquinolinylsulfonyl)-3-methylpiperazine dihydrochloride","1(5Isoquinolinylsulfonyl)3methylpiperazine dihydrochloride","Iso-H7 dihydrochloride","Iso
H7 dihydrochloride",Iso-H-7,IsoH7,"1-(5-ISOQUINOLINYLSULFONYL)-3-METHYL-PIPERAZINE DIHYDROCHLORIDE","1(5ISOQUINOLINYLSULFONYL)3METHYLPIPERAZINE DIHYDROCHLORIDE","Iso-H-7, Dihydrochloride","IsoH7, Dihy
drochloride",SR-01000075940,SR01000075940,EU-0100662,EU0100662,T7501}

> <pdid>
PD034431

> <targets>
{PKC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{11957580}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.2047   -5.9995    0.0000 C   0  0
    3.9048   -5.2510    0.0000 C   0  0
    3.9021   -3.7502    0.0000 C   0  0
    2.6015   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8990   -0.7507    0.0000 C   0  0
    5.1988   -1.5010    0.0000 N   0  0
    6.5514   -0.8826    0.0000 C   0  0
    7.5529   -1.9993    0.0000 N   0  0
    6.8004   -3.2969    0.0000 C   0  0
    5.3338   -2.9821    0.0000 N   0  0
    3.9236   -2.2658    0.0000 C   0  0
    4.7894   -2.7661    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  5 12  1  0
 12 13  3  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19417

> <plate>
PLATE 009

> <well>
P21

> <supplier_cmpd_name>
Myclobutanil

> <ctcr_id>
11312

> <supplier_cmpd_id>
T2199

> <smiles>
CCCCC(Cn1cncn1)(C#N)c1ccc(cc1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MYCLOBUTANIL,88671-89-0,88671890,Systhane,"2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(4-chlorophenyl)hexanenitrile","2((1H1,2,4Triazol1yl)methyl)2(4chlorophenyl)hexanenitrile",Rally,"2-(4-chlorophenyl)-2-(
1,2,4-triazol-1-ylmethyl)hexanenitrile","2(4chlorophenyl)2(1,2,4triazol1ylmethyl)hexanenitrile","2-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile","2(4Chlorophenyl)2(1H1,2,4triazol1ylme
thyl)hexanenitrile",CHEBI:,T2199,Myclobutanil}

> <pdid>
PD000134

> <targets>
{Antifungal,Fungal}

> <classes>
{Infection,Anti-infection}

> <pubchem_cids>
{6336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
   -8.8666   -1.3183    0.0000 C   0  0
   -7.5595   -0.5825    0.0000 N   0  0
   -7.5437    0.9174    0.0000 C   0  0
   -6.2675   -1.3462    0.0000 C   0  0
   -4.9600   -0.6100    0.0000 C   0  0  2  0  0  0
   -3.6300   -1.3900    0.0000 C   0  0
   -2.2900   -0.6200    0.0000 C   0  0
   -0.9500   -1.3900    0.0000 N   0  0
    0.2800   -0.4900    0.0000 C   0  0
    1.5200   -1.4000    0.0000 C   0  0
    1.0400   -2.8600    0.0000 C   0  0
    1.8200   -4.2000    0.0000 C   0  0
    1.0400   -5.5400    0.0000 C   0  0
   -0.4900   -5.5300    0.0000 C   0  0
   -1.2500   -4.1900    0.0000 C   0  0
   -0.4800   -2.8600    0.0000 C   0  0
    2.8600   -0.6200    0.0000 C   0  0
    2.8600    0.9100    0.0000 C   0  0
    4.3300    1.3900    0.0000 C   0  0
    4.7956    2.8159    0.0000 O   0  0
    5.2300    0.1400    0.0000 N   0  0
    4.3300   -1.0900    0.0000 C   0  0
    4.7945   -2.5163    0.0000 O   0  0
    1.5200    1.6700    0.0000 C   0  0
    0.2800    0.7700    0.0000 C   0  0
   -0.9500    1.6700    0.0000 N   0  0
   -2.2700    0.9100    0.0000 C   0  0
   -3.6200    1.6800    0.0000 C   0  0
   -4.9500    0.9200    0.0000 O   0  0
   -0.4800    3.1200    0.0000 C   0  0
   -1.2400    4.4600    0.0000 C   0  0
   -0.4700    5.8000    0.0000 C   0  0
    1.0500    5.8000    0.0000 C   0  0
    1.8200    4.4600    0.0000 C   0  0
    1.0500    3.1200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 10 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 24  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19418

> <plate>
PLATE 009

> <well>
P22

> <supplier_cmpd_name>
Ruboxistaurin hydrochloride

> <ctcr_id>
1665

> <supplier_cmpd_id>
T3689

> <smiles>
CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56

> <pd_targets>
{CAMK2A,CAMK2B,CAMK2D,CAMK2G,PRKCA,PRKCH,PRKCB,PRKCD,PRKCE,PRKCG,PRKCQ,PRKCZ,PRKACA,JAK3,PKN2,PRKG2,MAP3K3,CAMKK2,PIM1,RPS6KA5,CLK4,FLT3,NUAK1,RPS6KA2,RIOK1,MYLK,LATS2,CHEK1,CHEK2,CILK1,TAOK3,TAOK1,HI
PK1,LRRK2,STK10,KIT,RPS6KA3,PIP5K1A,DYRK1A,MAPK15,SLK,FGFR1,DAPK3,BMP2K,PDPK1,PIP4K2B,MAP3K9,RPS6KB1,SRPK3,DYRK1B,GSK3B,PIM3,PKN1,MINK1,PIP5K1C,PIM2,MAP4K2,GAK,EGFR,MAP2K5,PLK4,SRPK2,STK33,DMPK,AKT3,M
AP4K1,PDGFRB,CAMK1D,RPS6KA1,CLK1,MAP2K4,CLK2,HIPK2,HIPK3,LCK,STK4,PHKG1,AURKC,RPS6KA6,PRKACB,CDK7,NUAK2,PRKD2,RPS6KA4,GRK1,PRPF4B,CAMKK1,CDK16,LATS1,GRK4,STK11,SRPK1,CDK4,MAP4K5,MAP2K6,TBK1,STK3,CIT,R
IOK3,MAP4K3,GRK7,AKT2,MAP3K2,MAP3K19,AAK1,DAPK2,HCK,TNIK,DAPK1,MARK2,CSNK2A2,SGK3,TLK1,CSNK2A1,MKNK1,ROS1,PRKCI,CDKL5,TAOK2,KDR,ALK,GSK3A,MST1R,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","CMGC protein kinas
e group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","AGC protein kinase PKA family","Tyrosine protein kinase JakA fam
ily","AGC protein kinase PKN family","AGC protein kinase PKG family","STE protein kinase STE11 family","Other protein kinase CAMKK family","CAMK protein kinase PIM family","AGC protein kinase RSK fami
ly","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Atypical protein kinase RIO family","CAMK protein kinase MLCK family","AGC protein kinas
e NDR family","CAMK protein kinase RAD53 family","CMGC protein kinase RCK family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","TKL protein kinase LRRK family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Other protein kinase NAK family","AGC protein kinase PDK1 subfamily","TKL protein kinase MLK family","CMGC pro
tein kinase SRPK family","CMGC protein kinase GSK family","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","Other protein kinase PLK family","CAMK protein kinase unique family","
AGC protein kinase DMPK family","AGC protein kinase AKT family","Tyrosine protein kinase Src family","CAMK protein kinase PHk family","Other protein kinase AUR family","CMGC protein kinase CDK family"
,"CAMK protein kinase PKD family","AGC protein kinase GRK family","Other protein kinase IKK family","Other protein kinase CK2 family","AGC protein kinase SGK family","Other protein kinase TLK family",
"CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Sev family","CMGC protein kinase CDKL family","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC eta subfamily","AGC protein
 kinase PKC delta subfamily","STE protein kinase MEKK2","Other protein kinase Meta subfamily","AGC protein kinase MSK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily"
,"Atypical protein kinase RIO1 subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase MAK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","AGC prote
in kinase GEK subfamily","STE protein kinase MST subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfa
mily","AGC protein kinase CRIK subfamily","Atypical protein kinase RIO3 subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC iota subfamily","Tyr
osine protein kinase VEGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: 
Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","Protein kinase C (PKC) family","Protein kinase A (PKA) family","TK: Ty
rosine kinase","Protein kinase N (PKN) family","Protein kinase G (PKG) family","STE11 family","Other protein kinases","PIM family","CAMK2 family","RSK family","CLK family","CAMK-like (CAMKL) family","
RIO family","Myosin Light Chain Kinase (MLCK) family","NDR family","RCK family","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like
","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","PDK1 family","Type II PIP kinases
 (1-phosphatidylinositol-5-phosphate 4-kinase family)","SRPK family","Glycogen synthase kinase (GSK) family","STE7 family","CAMK-unique family","DMPK family","Akt (Protein kinase B","PKB) family","CAM
K1 family","Phosphorylase kinase (PHK) family","Cyclin-dependent kinase (CDK) family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","SGK family","MAPK-Activated Protein K
inase (MAPKAPK) family","Cyclin-dependent kinase-like (CDKL) family","Delta subfamily","Eta subfamily","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","CAMKK family","MSK subfamily","Recepto
r tyrosine kinases (RTKs)","NuaK subfamily","RSK subfamily","RIO1 subfamily","CHK1 subfamily","TAO subfamily","HIPK subfamily","Leucine-rich repeat kinase (LRRK) family","SLK subfamily","Dyrk1 subfami
ly","Erk7 subfamily","Numb-associated kinase (NAK) family","Mixed Lineage Kinase (MLK) family","p70 subfamily","GSK subfamily","MSN subfamily","KHS subfamily","Polo-like kinase (PLK) family","GEK subf
amily","MST subfamily","Aurora kinase (Aur) family","CDK7 subfamily","Opsin/rhodopsin kinases","PRP4 subfamily","TAIRE subfamily","GRK4 subfamily","LKB subfamily","CDK4 subfamily","IKK family","Other 
DMPK family kinases","RIO3 subfamily","STE20 subfamily","NAK family","MARK subfamily","Casein kinase 2 (CK2) family","Tousled-like kinase (TLK) family","MKN subfamily","Iota subfamily","Janus kinase (
JakA) family","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family","Type XVII RTKs: ROS receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) recepto
r family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Metabolism of RNA","DNA Repair",Metabolism,"Programmed Cell Death","Cellular responses 
to external stimuli","Developmental Biology","Vesicle-mediated transport","Muscle contraction","Transport of small molecules","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers"
,"Innate Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Signaling by Rho GTPases","MAPK family signaling cascades","Diseases of signal transduction by gr
owth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","rRNA processing","Signaling by Hippo","DNA Double-Strand Break Repair","Signali
ng by Non-Receptor Tyrosine Kinases","Metabolism of lipids",Apoptosis,"MTOR signalling","Infectious disease","Cellular responses to stress","Nervous system development","Membrane Trafficking","Cardiac
 conduction","Metabolism of carbohydrates","Ion channel transport","Death Receptor Signalling","GPCR downstream signalling","M Phase","DAG and IP3 signaling","Fcgamma receptor (FCGR) dependent phagocy
tosis","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by Interleukins","RHO GTPase Effectors","MAPK1/MAPK3 signaling","FLT3 signaling in disease"
,"Toll-like Receptor Cascades","Signaling by Insulin receptor","Generic Transcription Pathway","rRNA processing in the nucleus and cytosol","Homology Directed Repair","Signaling by PTK6","Neutrophil d
egranulation","Signaling by KIT in disease","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Signaling by FGFR in disease","Caspase activation via extrinsic apoptotic signalling pathw
ay","mTORC1-mediated signalling","SARS-CoV Infections","Cellular Senescence","Axon guidance","trans-Golgi Network Vesicle Budding","Signaling by NTRKs","Ion homeostasis","PIP3 activates AKT signaling"
,"HIV Infection","Glycogen metabolism","Sphingolipid metabolism","Clathrin-mediated endocytosis","Stimuli-sensing channels","Signaling by FGFR","p75 NTR receptor-mediated signalling","G alpha (i) sign
alling events","G alpha (z) signalling events","Mitotic Prophase","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA receptors and synaptic plasticity","G2/M
 Transition","Interleukin-2 family signaling","RHO GTPases activate PKNs","RAF/MAP kinase cascade","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Signaling by
 FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","Major pathway of rRNA processing in the nucleolus and cytos
ol","RHO GTPases activate PAKs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","PTK6 promotes HIF1A stabilization","Drug resistance of K
IT mutants","PI Metabolism","G0 and Early G1","Signaling by FGFR1 in disease","Caspase activation via Dependence Receptors in the absence of ligand","SARS-CoV-1 Infection","Oxidative Stress Induced Se
nescence","Semaphorin interactions","Golgi Associated Vesicle Biogenesis","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","Host Interactions o
f HIV factors","Glycogen breakdown (glycogenolysis)","HIV Life Cycle","Sphingolipid de novo biosynthesis","L1CAM interactions","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","RHO GTPases activate CI
T","Cargo recognition for clathrin-mediated endocytosis","Signaling by FGFR4","p75NTR signals via NF-kB","Visual phototransduction","Nuclear Envelope Breakdown","Calmodulin induced events","Traffickin
g of AMPA receptors","Centrosome maturation","Interleukin-15 signaling","RAS processing","Interleukin-1 signaling","Post NMDA receptor activation events","STAT5 activation downstream of FLT3 ITD mutan
ts","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Dasatinib-resistant KIT mutant
s","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","SARS-CoV-1 Genome Replication and Transcription","Activated PKN1 stimulates transcription of AR (androgen receptor) re
gulated genes KLK2 and KLK3","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI
3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Late Phase of HIV Life Cycle","Recycling pathway of L1","Cyclin D associated events in G1","MyD88-independent TLR4 ca
scade","Negative regulation of FGFR4 signaling","p75NTR recruits signalling complexes","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Trafficking of GluR2-containing AMPA re
ceptors","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degra
dation","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","Regulation of TP53 Activity through Acetylation","Replication of the SARS-CoV-1 genome","EGFR Transactivation
 by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PKA-mediated phosphorylation of CREB","Transcription of the HIV genome","Activation of RA
C1 downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Spry regulation of FGF signaling",Inactivation,"recovery and regulation of the phototransduction cascade"
,"Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and 
strand exchange","Regulation of TP53 Degradation","PI5P Regulates TP53 Acetylation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Nef Mediated CD4 Down-regula
tion","RSK activation","PKA activation","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKB-mediated events","CREB phosphorylation","Tat-mediated elongation of t
he HIV-1 transcript","PDE3B signalling","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by VEGF","Signaling by MST1","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"
}

> <broad_targets>
{}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Ruboxistaurin,169939-94-0,169939940,LY-333531,LY333531,"LY 333531",UNII-721809WQCP,UNII721809WQCP,721809WQCP,K00587a,"Ruboxistaurin (INN)",CHEMBL432130,LY4,1uu3,"Ruboxistaurin; LY333531",CHEMBL91829,
cid_153999,cid153999,cid-153999,"cid 153999",GTPL5263,SCHEMBL2496701,BDBM17055,DTXSID00168775,EX-A2313,EXA2313,T3689,"Ruboxistaurin hydrochloride"}

> <pdid>
PD050368

> <targets>
{PKC,"PKC BETA"}

> <classes>
{}

> <pubchem_cids>
{153999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 45  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    5.0460   -2.3579    0.0000 C   0  0
    6.2823   -1.5084    0.0000 C   0  0
    7.6962   -2.0093    0.0000 O   0  0
    5.8565   -0.0701    0.0000 N   0  0
    4.3570   -0.0307    0.0000 C   0  0
    3.4982    1.1992    0.0000 O   0  0
    4.9973   -3.8578    0.0000 C   0  0
    6.2559   -4.6520    0.0000 C   0  0
    5.8646   -6.1001    0.0000 N   0  0
    6.8064   -7.2685    0.0000 C   0  0
    8.2966   -7.1489    0.0000 C   0  0
    9.1474   -8.3843    0.0000 C   0  0
    8.5029   -9.7388    0.0000 N   0  0
    7.0076   -9.8579    0.0000 C   0  0
    6.1569   -8.6225    0.0000 C   0  0
    9.3516  -10.9766    0.0000 C   0  0
    8.7048  -12.3309    0.0000 C   0  0
    9.5513  -13.5693    0.0000 C   0  0
    8.9021  -14.9216    0.0000 C   0  0
    7.4064  -15.0355    0.0000 C   0  0
    6.5599  -13.7972    0.0000 C   0  0
    7.2091  -12.4449    0.0000 N   0  0
    4.3672   -6.1750    0.0000 C   0  0
    3.4207   -7.3387    0.0000 C   0  0
    1.9397   -7.1008    0.0000 C   0  0
    1.4052   -5.6993    0.0000 C   0  0
    2.3517   -4.5356    0.0000 C   0  0
    3.8327   -4.7735    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 20 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 18  1  0
 39 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19419

> <plate>
PLATE 010

> <well>
A3

> <supplier_cmpd_name>
Enzastaurin

> <ctcr_id>
3854

> <supplier_cmpd_id>
T6280

> <smiles>
Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(C5CCN(CC5)Cc6ccccn6)c7ccccc47

> <pd_targets>
{PRKCA,DMPK,RPS6KA6,MET,RPS6KA4,MYLK4,MINK1,MAP4K1,CDK3,AXL,CDK7,PAK3,CLK1,CDK16,PRKG1,MELK,HIPK2,CLK4,PKN1,PRKCG,GRK7,PRKG2,AKT3,PRKCB,CAMK2D,PRKACA,CLK2,PIM1,RPS6KB1,CDKL2,STK17A,KIT,FLT3,PRKCH,TNK1
,RPS6KA5,PRKCE,PRKCZ,PRKCQ,STK26,MAP3K19,DYRK1B,PRKCD,PRKAA2,CDK14,PIP5K1C,FGFR1,PHKG1,JAK3,FLT4,TLK2,GSK3B,PRKACB,PIM3,CDK15,PDGFRB,RPS6KA1,RPS6KA3,CAMK2A,CAMK2B,CAMK2G,SLK,AAK1,STK33,MAPK15,STK3,DYR
K1A,HIPK4,NUAK2,CDK9,HIPK1,BMP2K,CAMKK2,STK16,CDK2,CILK1,GRK1,RPS6KA2,PIM2,TLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","AGC protein kinase group","TK protein kinase group","CAMK protein kinase group","STE protein kinase group","CMGC protein kinase group","Other protein kinas
e group","AGC protein kinase PKC family","AGC protein kinase DMPK family","AGC protein kinase RSK family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","STE protein kinase STE
20 family","CMGC protein kinase CDK family","Tyrosine protein kinase Axl family","CMGC protein kinase CLK family","AGC protein kinase PKG family","CAMK protein kinase CAMK1 family","CMGC protein kinas
e DYRK family","AGC protein kinase PKN family","AGC protein kinase GRK family","AGC protein kinase AKT family","CAMK protein kinase CAMK2 family","AGC protein kinase PKA family","CAMK protein kinase P
IM family","CMGC protein kinase CDKL family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ack family","STE protein kinase STE11 family","Tyrosine p
rotein kinase FGFR family","CAMK protein kinase PHk family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Other protein kinase TLK family","CMGC protein kinase GSK fami
ly","Other protein kinase NAK family","CAMK protein kinase unique family","CMGC protein kinase MAPK family","Other protein kinase CAMKK family","CMGC protein kinase RCK family","AGC protein kinase PKC
 alpha subfamily","AGC protein kinase GEK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","CMGC p
rotein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase MELK subfamily","CMGC protein kinase H
IPK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinase PKC delta subfam
ily","STE protein kinase YSK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase PFTAIRE","STE protein kinase SLK subfamily","STE protein kinase 
MST subfamily","CAMK protein kinase NuaK subfamily","CMGC protein kinase CDK9 subfamily","Other protein kinase Meta subfamily","CMGC protein kinase MAK"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","Protein kinase C (PKC) family","DMPK family","RSK family","TK: Tyrosine kinase"
,"Myosin Light Chain Kinase (MLCK) family","STE20 family","Cyclin-dependent kinase (CDK) family","CLK family","Protein kinase G (PKG) family","CAMK-like (CAMKL) family","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Protein kinase N (PKN) family","G protein-coupled receptor kinases (GRKs)","Akt (Protein kinase B","PKB) family","CAMK2 family","Protein kinase A (PKA)
 family","PIM family","Cyclin-dependent kinase-like (CDKL) family","Death-associated kinase (DAPK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Phosphorylase kina
se (PHK) family","Other protein kinases","Glycogen synthase kinase (GSK) family","CAMK-unique family","Mitogen-activated protein kinases (MAP kinases)","RCK family","Delta subfamily","GEK subfamily","
RSK subfamily","Receptor tyrosine kinases (RTKs)","MSK subfamily","MSN subfamily","KHS subfamily","CDK1 subfamily","CDK7 subfamily","PAKA subfamily","TAIRE subfamily","MELK subfamily","HIPK subfamily"
,"Alpha subfamily","Opsin/rhodopsin kinases","p70 subfamily","Eta subfamily","Non-receptor tyrosine kinases (nRTKs)","Iota subfamily","YSK subfamily","STE20 subfamily","Dyrk1 subfamily","AMPK subfamil
y","Tousled-like kinase (TLK) family","GSK subfamily","SLK subfamily","NAK family","Erk7 subfamily","MST subfamily","NuaK subfamily","CDK9 subfamily","Numb-associated kinase (NAK) family","CAMKK famil
y","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Typ
e V RTKs: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Meta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Neuronal System","Developmental Biology","Cellular responses to external stimuli",Disease,Hemostasis,"Gene expression (Transcription)","Cell Cycle","Immune
 System","Programmed Cell Death",Metabolism,"Vesicle-mediated transport","Signaling by GPCR","Cardiac conduction","Transmission across Chemical Synapses","Nervous system development","Cellular respons
es to stress","Signaling by Receptor Tyrosine Kinases","Infectious disease","Platelet homeostasis","RNA Polymerase II Transcription","Signaling by Rho GTPases","MAPK family signaling cascades",Mitotic
,"Diseases of signal transduction by growth factor receptors and second messengers","MTOR signalling","Innate Immune System","Signaling by Nuclear Receptors",Apoptosis,"Intracellular signaling by seco
nd messengers","Metabolism of carbohydrates","Cytokine Signaling in Immune system","Membrane Trafficking","Signaling by Hippo","GPCR downstream signalling","Ion homeostasis","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Cellular Senescence","Signaling by VEGF","HIV Infection","Nitric oxide stimulates guanylate cyclase","Generic Transcription Pathway","RHO GTPas
e Effectors","MAPK1/MAPK3 signaling","M Phase","Mitotic G2-G2/M phases","FLT3 signaling in disease","mTORC1-mediated signalling","Signaling by KIT in disease","Signaling by Insulin receptor","Toll-lik
e Receptor Cascades","Fcgamma receptor (FCGR) dependent phagocytosis","ESR-mediated signaling","Apoptotic execution phase","Signaling by FGFR in disease","DAG and IP3 signaling","Glycogen metabolism",
"Signaling by Interleukins","SARS-CoV Infections","PIP3 activates AKT signaling","Clathrin-mediated endocytosis","Mitotic G1 phase and G1/S transition","G alpha (i) signalling events","Activation of N
MDA receptors and postsynaptic events","Semaphorin interactions","L1CAM interactions","Oxidative Stress Induced Senescence","VEGFA-VEGFR2 Pathway","HIV Life Cycle","EPH-Ephrin signaling","cGMP effects
","Transcriptional Regulation by TP53","RHO GTPases activate PKNs","Glutamate binding","activation of AMPA receptors and synaptic plasticity","RAF/MAP kinase cascade","Mitotic Prophase","G2/M Transiti
on","Signaling by FLT3 ITD and TKD mutants","Drug resistance of KIT mutants","Insulin receptor signalling cascade","G alpha (z) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Role of phosph
olipids in phagocytosis","Extra-nuclear estrogen signaling","Apoptotic cleavage of cellular proteins","Signaling by FGFR1 in disease","CaM pathway","Glycogen breakdown (glycogenolysis)","Interleukin-2
 family signaling","VEGF ligand-receptor interactions","SARS-CoV-1 Infection","Negative regulation of the PI3K/AKT network","Cargo recognition for clathrin-mediated endocytosis","G0 and Early G1","Vis
ual phototransduction","Post NMDA receptor activation events","Sema4D in semaphorin signaling","Recycling pathway of L1","Late Phase of HIV Life Cycle","Ephrin signaling","Regulation of TP53 Activity"
,"Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Trafficking of AMPA receptors","RAS processing","Nuclear Envelope Breakdown","Centrosome maturation"
,"STAT5 activation downstream of FLT3 ITD mutants","Dasatinib-resistant KIT mutants","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Estrogen-stimulated signaling through PRKCZ
","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","FGFR1 mutant receptor activation","Calmodulin induced events","Interleukin-15 signaling","VEGF binds to VEGFR leading to receptor
 dimerization","SARS-CoV-1 Genome Replication and Transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated 
activation of RAS signaling","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Regulation of TP53 Activity through Phosphorylation","Trafficking of GluR2
-containing AMPA receptors","Regulation of TP53 Expression and Degradation","Depolymerisation of the Nuclear Lamina","Loss of proteins required for interphase microtubule organization from the centros
ome","PI3K Cascade","MAP kinase activation","Signaling by activated point mutants of FGFR1","Replication of the SARS-CoV-1 genome","PKA-mediated phosphorylation of CREB","Activation of AMPK downstream
 of NMDARs",Inactivation,"recovery and regulation of the phototransduction cascade","RSK activation","HIV Transcription Elongation","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx th
rough NMDA receptor","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","PKA activation","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylat
ion","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{AKT1,GSK3B,PRKCA,PRKCB,PRKCD,PRKCG}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Enzastaurin,170364-57-5,170364575,"Enzastaurin (LY317615)",LY317615,LY-317615,UNII-UC96G28EQF,UNIIUC96G28EQF,"Enzastaurin free base",UC96G28EQF,"LY 317615",CHEMBL300138,"170364-57-5 (free base)","170
364575 (free base)",DSSTox_CID_24029,DSSToxCID24029,DSSTox-CID-24029,"DSSTox CID 24029",DSSTox_RID_80101,DSSToxRID80101,DSSTox-RID-80101,"DSSTox RID 80101",DSSTox_GSID_44029,DSSToxGSID44029,DSSTox-GSI
D-44029,"DSSTox GSID 44029",C32H29N5O2,CAS-170364,CAS170364,T6280,S1055,ENZASTAURIN}

> <pdid>
PD003282

> <targets>
{PKC,"PKC-beta Inhibitors",Apoptosis,Autophagy}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{176167}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5617   -2.9798    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0361   -2.9805    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 Cl  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8632   -0.7278    0.0000 C   0  0
    5.1516    0.0428    0.0000 C   0  0
    6.4623   -0.6867    0.0000 C   0  0
    6.4859   -2.1865    0.0000 C   0  0
    5.1988   -2.9568    0.0000 C   0  0
    5.2193   -4.4575    0.0000 N   0  0
    3.9304   -5.2265    0.0000 C   0  0
    3.8107   -6.7089    0.0000 S   0  0
    2.3474   -7.0387    0.0000 C   0  0
    1.5816   -5.7490    0.0000 C   0  0
    2.5715   -4.6220    0.0000 N   0  0
    3.8881   -2.2274    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 24 31  2  0
 31 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19420

> <plate>
PLATE 010

> <well>
A4

> <supplier_cmpd_name>
MK-5108

> <ctcr_id>
1373

> <supplier_cmpd_id>
T6068

> <smiles>
OC(=O)C1(CCC(CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
{AURKA,AURKC,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"K5108 (VX689",MK-5108,MK5108,1010085-13-8,1010085138,VX-689,VX689,"MK 5108","MK-5108 (VX-689)","MK5108 (VX689)",UNII-H8J407531S,UNIIH8J407531S,CHEMBL3600873,H8J407531S,"VX 689",MK-5198,MK5198,C22H21
ClFN3O3S,cc-619,cc619,MLS006011047,GTPL8061,SCHEMBL1501371,SCHEMBL1501374,CHEMBL3182444,EX-A093,EXA093,CHEBI:125340,T6068,S2770}

> <pdid>
PD003211

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24748204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    1.5613   -2.8152    0.0000 C   0  0
    1.0240   -4.2157    0.0000 O   0  0
    3.0088   -2.4220    0.0000 C   0  0
    3.0821   -0.9238    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    0.0322   -2.8745    0.0000 O   0  0
   -3.1497   -0.7220    0.0000 C   0  0
   -3.5898   -2.1560    0.0000 O   0  0
   -0.1202    3.2275    0.0000 C   0  0  1  0  0  0
    1.1172    4.0755    0.0000 C   0  0  1  0  0  0
    2.4702    3.4279    0.0000 C   0  0  1  0  0  0
    2.5859    1.9324    0.0000 C   0  0  1  0  0  0
    3.9405    1.2880    0.0000 C   0  0
    3.7075    4.2759    0.0000 O   0  0
   -0.1500    4.7780    0.0000 C   0  0
   -1.4364    4.0065    0.0000 C   0  0
   -0.1774    6.2777    0.0000 C   0  0
    1.2329    2.5799    0.0000 O   0  0
    2.7497    0.5347    0.0000 O   0  0
    4.1778   -3.3619    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  1  1  0
 11  5  1  0
 11 12  1  6
  9 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  6  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  0
 15 21  1  6
 21 22  1  0
 21 23  1  0
 16 24  1  1
  6 25  1  1
  3 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19421

> <plate>
PLATE 010

> <well>
A5

> <supplier_cmpd_name>
Phorbol

> <ctcr_id>
11916

> <supplier_cmpd_id>
T4037

> <smiles>
C1(=O)C(=C[C@H]2[C@@]3([C@@H](C=C(C[C@]12O)CO)[C@H]1[C@@]([C@@H]([C@H]3C)O)(C1(C)C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHORBOL,17673-25-5,17673255,UNII-XUZ76S9127,UNIIXUZ76S9127,CHEBI:8116,4alpha-Phorbol,4alphaPhorbol,XUZ76S9127,"4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on","4,9,12beta,13,20pentahydroxy1,6tigli
adien3on","4,9,12-beta,13,20-Pentahydroxy-1,6-tigliadien-3-on","4,9,12beta,13,20Pentahydroxy1,6tigliadien3on","4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one","4,9,12beta,13,20pentahydroxytiglia1,
6dien3one",4-.beta.-Phorbol,4.beta.Phorbol,T4037,Phorbol}

> <pdid>
PD064963

> <targets>
{PKC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{442070}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.2256   -4.6869    0.0000 C   0  0
    2.7071   -3.2793    0.0000 O   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 F   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 N   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 N   0  0
   -5.9845   -1.7153    0.0000 C   0  0
   -7.4163   -2.1625    0.0000 C   0  0
   -7.7450   -3.6260    0.0000 C   0  0
   -6.6419   -4.6424    0.0000 C   0  0
   -6.9738   -6.1061    0.0000 C   0  0
   -5.8725   -7.1245    0.0000 O   0  0
   -8.4063   -6.5512    0.0000 O   0  0
   -5.2101   -4.1953    0.0000 C   0  0
   -4.1043   -5.2101    0.0000 O   0  0
   -2.6731   -4.7610    0.0000 C   0  0
   -4.8814   -2.7318    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 18  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 10  1  0
 37 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19422

> <plate>
PLATE 010

> <well>
A6

> <supplier_cmpd_name>
Alisertib

> <ctcr_id>
2437

> <supplier_cmpd_id>
T2241

> <smiles>
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25

> <pd_targets>
{LRRK2,AURKA,NTRK1,PTK2,ERBB4,LCK,RPS6KA3,GRK5,FGFR1,AURKB,EPHA2,FLT1,PDPK1,NTRK2,FGFR3,ABL1,RET,SRC,KDR,FRK,GABRA1,ROS1,PLK4,LTK,LIMK1,PIM3,CSNK2A1,SRPK1,BLK,SLK,NTRK3,TNK2,BTK,INCENP,EGFR,ERBB2,CDK8
,PRKACA,FER,CLK4,BRSK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","TKL protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group",
"CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TKL protein kinase LRRK family","Other protein kinase AUR family","Tyrosine protein kinase Trk family","Tyrosine pro
tein kinase Fak family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","AGC protein kinase GRK family","Tyrosine protein kinase FGFR family"
,"Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","Tyrosine pro
tein kinase Sev family","Other protein kinase PLK family","Tyrosine protein kinase Alk family","TKL protein kinase LISK family","CAMK protein kinase PIM family","Other protein kinase CK2 family","CMGC
 protein kinase SRPK family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","AGC protein kinase PKA family
","Tyrosine protein kinase Fer family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK subfamily","AGC protein kinase GRK subfamily","TKL protein kinase LIM
K subfamily","STE protein kinase SLK subfamily","CMGC protein kinase CDK8 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","GABA<sub>A</sub> receptors","CAM
K: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","Other
 protein kinases","TK: Tyrosine kinase","RSK family","G protein-coupled receptor kinases (GRKs)","PDK1 family","PIM family","SRPK family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein
 kinase A (PKA) family","CLK family","CAMK-like (CAMKL) family","Leucine-rich repeat kinase (LRRK) family","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","RSK subfamily","GRK4 subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","Casein kinase 2 (CK2) family","SLK subfamily","CDK8 subfamily","BRSK subfamily","Type VII
 RTKs: Neurotrophin receptor/Trk family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII
I RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte ty
rosine kinase (LTK) receptor family","LIMK subfamily","Ack family","Tec family","Fer family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System","Immune System","Cell Cycle","Developmental Biology","Signaling by Non-Receptor Tyrosine Kinases","RNA Polymerase II 
Transcription","Signaling by Receptor Tyrosine Kinases","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","Diseases of signal transduction by grow
th factor receptors and second messengers",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Signaling by PTK6","Generic Transcription Pathway","Signaling by NTRKs",
"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Toll-like Receptor Cascades","GPCR downstream signalling","Signaling by FGFR in disease","M Ph
ase","Axon guidance","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Signaling by NOTCH1 in Cancer","Signaling by SCF-KIT","PTK6 promotes HIF1A stabilization","Transcripti
onal Regulation by TP53","Signaling by NTRK1 (TRKA)","Parasite infection","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","G alpha (q) signalling events","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","RET signa
ling","VEGFA-VEGFR2 Pathway","PTEN Regulation","GABA receptor activation","G2/M Transition","Semaphorin interactions","Transcriptional regulation by RUNX1","Signaling by NTRK3 (TRKC)","Signaling by NO
TCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Signalling to ERKs","Leishmania phagocytosis","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and dis
ease pathogenesis","MyD88 cascade initiated on plasma membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","EPHA-mediated growth cone collapse","VEGF binds to VEGFR leading to receptor dime
rization","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activity","Centrosome maturation","Sema4D i
n semaphorin signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Activated NTRK3 signals through PI3K","Gastrin-CREB signalling pathway via PKC and MAPK","Constitutive Signa
ling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Long-term potentiation","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the c
entrosome","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","p38MAPK events","Loss of Nlp from mitotic centrosomes","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Alisertib,1028486-01-2,1028486012,MLN8237,MLN-8237,"MLN8237 (Alisertib)","MLN 8237",UNII-T66ES73M18,UNIIT66ES73M18,CHEMBL483158,T66ES73M18,"Alisertib (USAN:INN)","Alisertib (MLN8237)","Alisertib (USA
N)","MLN8237,Alisertib",Kinome_3770,Kinome3770,Kinome-3770,"Kinome 3770",PubChem22398,"Alisertib; MLN8237",M,T2241,S1133,alisertib}

> <pdid>
PD003337

> <targets>
{Aurora,"Aurora Kinase",Apoptosis,Autophagy}

> <classes>
{Cell Cycle,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24771867}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    6.4971    0.7567    0.0000 O   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 19  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19423

> <plate>
PLATE 010

> <well>
A7

> <supplier_cmpd_name>
Myricetrin

> <ctcr_id>
4234

> <supplier_cmpd_id>
T2757

> <smiles>
CC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C1O

> <pd_targets>
{GAA,MPI,FFP,POS-1,AURKB,MAPT,ALD,POLB,RECQL,KDM4E,TDP1,ALDH1A1,MEX-5,P4HB,L3MBTL1,REP}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator",Hydrolase,Isomerase,Transferase,Kinase,Eraser,Oxidoreductase,Reader,"Protein Kinase","Lysine demethylase","Methyl-lysine
/arginine binding protein","Other protein kinase group","Jumonji domain-containing","MBT domain","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","1.14.11.- Histone demethylases","Other protein kinases","Aurora kinase (Aur) family","
Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","DNA Repair",Metabolism,"Immune System","Gene expression (Transcription)","Diseases of metabolism","Post-translational protein modifica
tion",Mitotic,"Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Biological oxidations","Cytokine Signaling in Immune system","RNA Polymerase II Transcrip
tion","Diseases of carbohydrate metabolism","Asparagine N-linked glycosylation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Non
homologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Signaling by Interleukins","Generic Transcription Pathway","Glycogen storage diseases","Biosynthesis of the N-glycan precurso
r (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via t
he multiple-nucleotide patch replacement pathway","Ethanol oxidation","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Glycogen storage disease type II (GAA)","Synthesis of subs
trates in N-glycan biosythesis","Mitotic Anaphase","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Interleukin-12 signaling","Regulation of TP53 Activity","Syn
thesis of GDP-mannose","Separation of Sister Chromatids","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation","Infectious disease","SARS-CoV Infections","SARS-Co
V-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NOS1,PRKCA}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"Myricetin 3-rhamnoside","Myricetin 3rhamnoside",MLS000737865,"Rhamnoside,myricetin-3","Rhamnoside,myricetin3","Myricetin 3-O-L-rhamnoside","Myricetin 3OLrhamnoside",SMR000528196,"Myricitrin (8CI)",N
SC-19803,NSC19803,"Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside","Flavone,3,3',4',5,5',7hexahydroxy,3rhamnoside",CHEMBL1599224,SCHEMBL13240936,SCHEMBL22788153,cid_5352000,cid5352000,cid-5352000,"c
id 5352000",Myr,T2757,S2327,"NSC 19803",Myricetrin,Myricitrin,MYRICITRIN}

> <pdid>
PD021617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5352000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4434  -12.5363    0.0000 C   0  0
    5.7954  -11.1835    0.0000 N   0  0
    6.6430   -9.9459    0.0000 C   0  0
    5.9950   -8.5931    0.0000 C   0  0
    4.4994   -8.4778    0.0000 N   0  0
    3.6519   -9.7154    0.0000 C   0  0
    4.2999  -11.0683    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.6961   -6.1265    0.0000 C   0  0
   -7.2254   -7.5507    0.0000 C   0  0
   -8.1009   -8.7687    0.0000 C   0  0
   -5.7254   -7.5431    0.0000 O   0  0
   -5.2691   -6.1142    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 27  2  0
 25 33  1  0
 33 34  1  0
 34 22  1  0
 21 35  2  0
 35 16  1  0
 35 36  1  0
 36 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19424

> <plate>
PLATE 010

> <well>
A8

> <supplier_cmpd_name>
CCT137690

> <ctcr_id>
4339

> <supplier_cmpd_id>
T2611

> <smiles>
CN1CCN(CC1)c2ccc(cc2)c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{1095382-05-0,1095382050,CCT137690,"CCT 137690",CCT-137690,CHEMBL1236904,cc-66,cc66,C26H31BrN8O,MLS006010283,SCHEMBL4755249,AOB2477,DTXSID30648898,HMS3656D21,BCP02554,EX-A2038,EXA2038,BDBM50335609,s27
44,ZINC58661275,AKOS024458076,AKOS026750563,BCP9000498,CCG-270006,CCG270006,CS-0706,CS0706,T2611,S2744}

> <pdid>

> <targets>
{Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25154041}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    9.0651    3.8662    0.0000 O   0  0
   10.0635    2.7467    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    2.1880    3.7544    0.0000 C   0  0
    2.6517    5.1810    0.0000 C   0  0
    1.6482    6.2959    0.0000 C   0  0
    0.1809    5.9844    0.0000 C   0  0
   -0.8254    7.0978    0.0000 O   0  0
   -2.2922    6.7841    0.0000 C   0  0
   -0.2829    4.5579    0.0000 C   0  0
    0.7206    3.4429    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 16  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19425

> <plate>
PLATE 010

> <well>
A9

> <supplier_cmpd_name>
TAS-301

> <ctcr_id>
11887

> <supplier_cmpd_id>
T2441

> <smiles>
O=C1Nc2c(C1=C(c1ccc(OC)cc1)c1ccc(OC)cc1)cccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS30,TAS-301,TAS301,193620-69-8,193620698,"Tas 301",3-(BIS(4-METHOXYPHENYL)METHYLIDENE)-1H-INDOL-2-ONE,3(BIS(4METHOXYPHENYL)METHYLIDENE)1HINDOL2ONE,"3-(Bis(4-methoxyphenyl)methylene)-1,3-dihydro-2H-i
ndol-2-one","3(Bis(4methoxyphenyl)methylene)1,3dihydro2Hindol2one",MFCD05865245,3-bis(4-Methoxyphenyl)methylene-2-indolinone,3bis(4Methoxyphenyl)methylene2indolinone,3-Bis-(4-methoxphenyl)methylene-2-
indo,3Bis(4methoxphenyl)methylene2indo,T2441}

> <pdid>
PD012276

> <targets>
{PKC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{9885087}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.7364    5.2377    0.0000 Cl  0  0
   21.3560    3.8717    0.0000 C   0  0
   22.8488    3.7253    0.0000 C   0  0
   23.4684    2.3592    0.0000 C   0  0
   22.5952    1.1396    0.0000 C   0  0
   21.1024    1.2859    0.0000 C   0  0
   20.2262    0.0674    0.0000 N   0  0
   18.7327    0.2160    0.0000 C   0  0
   18.1155    1.5831    0.0000 O   0  0
   17.8566   -1.0025    0.0000 N   0  0
   16.3657   -0.8542    0.0000 C   0  0
   15.3658   -1.9724    0.0000 S   0  0
   14.0123   -1.3561    0.0000 C   0  0
   12.7136   -2.1083    0.0000 C   0  0
   11.4123   -1.3606    0.0000 C   0  0
   10.1137   -2.1129    0.0000 N   0  0
    8.8124   -1.3651    0.0000 C   0  0
    8.8123    0.1349    0.0000 N   0  0
    7.5133    0.8849    0.0000 C   0  0
    6.2143    0.1349    0.0000 N   0  0
    6.2143   -1.3651    0.0000 C   0  0
    5.1000   -2.3681    0.0000 C   0  0
    5.7101   -3.7384    0.0000 C   0  0
    7.2019   -3.5816    0.0000 S   0  0
    7.5133   -2.1151    0.0000 C   0  0
   14.1450    0.1253    0.0000 C   0  0
   15.6111    0.4422    0.0000 N   0  0
   20.4828    2.6521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 22  1  0
 30 26  2  0
 18 31  2  0
 31 32  1  0
 32 16  2  0
 11 33  2  0
 33  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19426

> <plate>
PLATE 010

> <well>
A10

> <supplier_cmpd_name>
SNS-314 Mesylate

> <ctcr_id>
5637

> <supplier_cmpd_id>
T2617

> <smiles>
C[S](O)(=O)=O.Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1

> <pd_targets>
{CSF1R,DDR2,NTRK1,NTRK2,AURKB,RAF1,FLT4,AURKA,AXL,KIT,CAMK2G,CDK8,PLK4,NTRK3,PDGFRB,SRPK1,MINK1,IRAK1,CAMK2B,HIPK4,SLK,PTK2,PRKCD,EPHA2,MELK,CAMK2D,CDK1,PRKD2,FRK,RPS6KB1,MKNK2,DYRK3,MAPK13,MET,ROCK2,
IRAK4,ROS1,CHEK2,CDK19,TYRO3,RET,CSNK1G2,BRSK1,MAP3K20,NEK4,KDR,CLK4,AURKC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","AG
C protein kinase group","CK1 protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Trk family","Other protein kinase AUR family","T
KL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK2 family","CMGC protein kinase CDK family","Other protein kinase PLK 
family","CMGC protein kinase SRPK family","STE protein kinase STE20 family","TKL protein kinase IRAK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Fak family","AGC protein kinase 
PKC family","Tyrosine protein kinase Eph family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","CAMK protein 
kinase MAPKAPK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Met family","AGC protein kinase DMPK family","Tyrosine protein kinase Sev family","CAMK protein kinase RAD53 family","
Tyrosine protein kinase Ret family","CK1 protein kinase CK1 family","TKL protein kinase MLK family","Other protein kinase NEK family","CMGC protein kinase CLK family","CMGC protein kinase CDK8 subfami
ly","STE protein kinase MSN subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase MELK subfamily","CMGC prote
in kinase CDC2 subfamily","AGC protein kinase p70 subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase ROCK subf
amily","CAMK protein kinase BRSK subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","TK: Tyrosine kinase","Other protein kinases","TKL: Tyrosine kinase-like","CAMK2 fa
mily","Cyclin-dependent kinase (CDK) family","SRPK family","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Protein kinase C (PKC) family","CAMK-like (CAM
KL) family","Protein kinase D (PKD) family","RSK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","Casein kinase 1 (CK1) family"
,"CLK family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","RAF family","CDK8 subfamily","Polo-like kinase (PLK) family","MSN subfamily","Interleukin-1 receptor-associated kinase (I
RAK) family","HIPK subfamily","SLK subfamily","Non-receptor tyrosine kinases (nRTKs)","Delta subfamily","MELK subfamily","CDK1 subfamily","p70 subfamily","MKN subfamily","Dyrk2 subfamily","p38 subfami
ly","Rho kinase","CHK1 subfamily","BRSK subfamily","Mixed Lineage Kinase (MLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor fami
ly","Type XVI RTKs: DDR (collagen receptor) family","Type VII RTKs: Neurotrophin receptor/Trk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XI RTKs: TAM (TYRO
3-","AXL- and MER-TK) receptor family","Fak family","Type XIII RTKs: Ephrin receptor family","Src family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors",
"Type XIV RTKs: RET","MLK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Extracellular matrix organization","Signal Transduction","Cell Cycle",Disease,"Neuronal System","Cellular responses to external stimuli","Immune System","Developmen
tal Biology",Metabolism,"RNA Polymerase II Transcription","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases",Mitotic,"MAPK family signaling cascades","Diseases of signal
 transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Intracellular signaling by second messengers","Cellular responses to stress","Innate Immune Sys
tem","Infectious disease","Nervous system development","Metabolism of lipids","MTOR signalling","Generic Transcription Pathway","Signaling by NTRKs","M Phase","MAPK1/MAPK3 signaling","Signaling by VEG
F","Signaling by KIT in disease","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NOTCH1 in Cancer","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Cellular Sen
escence","Toll-like Receptor Cascades","Leishmania infection","DAG and IP3 signaling","Axon guidance","Regulation of mitotic cell cycle","Sphingolipid metabolism","mTORC1-mediated signalling","Regulat
ion of lipid metabolism by PPARalpha","Transcriptional Regulation by VENTX","Signaling by NTRK1 (TRKA)","Mitotic Metaphase and Anaphase","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","T
ranscriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Activation of NMDA receptors and postsynaptic events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer"
,"G2/M Transition","Signaling by NTRK3 (TRKC)","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","CaM pathw
ay","EPH-Ephrin signaling","APC/C-mediated degradation of cell cycle proteins","Sphingolipid de novo biosynthesis","PTEN Regulation","Semaphorin interactions","Toll Like Receptor 2 (TLR2) Cascade","PP
ARA activates gene expression","RET signaling","Signalling to ERKs","Activation of TRKA receptors","Mitotic Anaphase","Negative regulation of MAPK pathway","VEGF binds to VEGFR leading to receptor dim
erization","Regulation of TP53 Activity","Dasatinib-resistant KIT mutants","Post NMDA receptor activation events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Centrosome maturation","Act
ivated NTRK3 signals through PI3K",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Calmodulin induced events","EPHA-mediated gr
owth cone collapse","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of PTEN stability and activity","Sema4D in semaphorin signaling","Toll Like Receptor TLR6
:TLR2 Cascade","VEGFR2 mediated cell proliferation","Prolonged ERK activation events","NGF-independant TRKA activation","Separation of Sister Chromatids","Negative feedback regulation of MAPK pathway"
,"Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organiza
tion from the centrosome","MAP kinase activation","FCGR3A-mediated phagocytosis","APC/C:Cdc20 mediated degradation of mitotic proteins","Signalling to RAS","Sema4D mediated inhibition of cell attachme
nt and migration","Sema4D induced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","ARMS-mediated activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK activation","APC:Cdc20 mediated degradation of cell cycle protein
s prior to satisfation of the cell cycle checkpoint","p38MAPK events","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"SNS-314 Mesylate","SNS314 Mesylate",1146618-41-8,1146618418,UNII-KGW32FDY3U,UNIIKGW32FDY3U,"SNS 314 mesylate",KGW32FDY3U,"1146618-41-8 (mesylate)","1146618418 (mesylate)",cc-347,cc347,MLS006011040,C
19H19ClN6O4S3,CHEMBL518051,SCHEMBL17257952,DTXSID10648376,EX-A465,EXA465,HMS3654A12,BCP24792,s1154,AKOS015904656,T2617,S1154}

> <pdid>
PD005309

> <targets>
{"Aurora Kinases A",B,"& C",Aurora,"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24995523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    8.5188  -12.2439    0.0000 I   0  5
    5.4020  -25.9871    0.0000 C   0  0
    6.0188  -24.6197    0.0000 C   0  0
    5.1434  -23.4007    0.0000 C   0  0
    5.7605  -22.0326    0.0000 C   0  0
    4.8851  -20.8136    0.0000 C   0  0
    5.5023  -19.4455    0.0000 C   0  0
    4.6269  -18.2264    0.0000 C   0  0
    5.2441  -16.8584    0.0000 C   0  0
    4.3686  -15.6393    0.0000 C   0  0
    4.9858  -14.2713    0.0000 C   0  0
    4.1104  -13.0522    0.0000 C   0  0
    4.7276  -11.6841    0.0000 C   0  0
    3.8522  -10.4651    0.0000 C   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  3
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  2  0
 29 18  1  0
 29 30  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19427

> <plate>
PLATE 010

> <well>
A11

> <supplier_cmpd_name>
NH125

> <ctcr_id>
1996

> <supplier_cmpd_id>
T6605

> <smiles>
[I-].CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NH125,278603-08-0,278603080,"eEF-2 Kinase Inhibitor, NH125","eEF2 Kinase Inhibitor, NH125","1-Benzyl-3-cetyl-2-methylimidazolium iodide","1Benzyl3cetyl2methylimidazolium iodide","NH 125",nh-125,nh125
,"1-Hexadecyl-2-methyl-3-(phenylmethyl)-1H-imidazolium iodide","1Hexadecyl2methyl3(phenylmethyl)1Himidazolium iodide",MFCD07370143,"3-Benzyl-1-hexadecyl-2-methyl-1H-imidazol-3-ium iodide","3Benzyl1hex
adecyl2methyl1Himidazol3ium iodide",CH,"EMD 324515",3439,324515}

> <pdid>

> <targets>
{"eEF-2 Kinase Inhibitor",NH125,"CaM Kinase III"}

> <classes>
{}

> <pubchem_cids>
{10436839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.1471   -2.9705    0.0000 N   0  0
   -4.6471   -2.9705    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
 14 16  1  0
 16  4  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19428

> <plate>
PLATE 010

> <well>
A12

> <supplier_cmpd_name>
Pyrazolanthrone

> <ctcr_id>
11925

> <supplier_cmpd_id>
T3109

> <smiles>
c1ccc2c(c1)c1n[nH]c3cccc(c13)c2=O

> <pd_targets>
{MAPK10,MAPK9,MAPK8,EIF2AK2,TTK,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","CMGC protein kinase MAPK family","Other protein kinase PEK family","Other protein ki
nase TTK family","Tyrosine protein kinase JakA family","CMGC protein kinase JNK subfamily","Other protein kinase PKR"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","Other protein kina
ses","TK: Tyrosine kinase","JNK subfamily","PEK family","TTK family","Non-receptor tyrosine kinases (nRTKs)","Other PEK family kinases","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Infectious disease","Cytokine Signaling in Immune system","Toll-like Receptor Cascades","Influenza Infection","Signaling by Interleukins","Toll Like Re
ceptor 5 (TLR5) Cascade","NS1 Mediated Effects on Host Pathways","Interleukin-2 family signaling","MyD88 cascade initiated on plasma membrane","Inhibition of PKR","Interleukin-15 signaling","MAP kinas
e activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{129-56-6,129566,"1,9-Pyrazoloanthrone","1,9Pyrazoloanthrone",SP600125,Pyrazolanthrone,"Dibenzo(cd,g)indazol-6(2H)-one","Dibenzo(cd,g)indazol6(2H)one",Pyrazoleanthrone,"SP 600125","Anthra(1,9-cd)pyraz
ol-6(2H)-one","Anthra(1,9cd)pyrazol6(2H)one",SP-600125,"Anthra-1,9-pyrazol-6-none","Anthra1,9pyrazol6none","JNK Inhibitor II",2H-Dibenzo(cd,2HDibenzo(cd,g)indazol-6-on,g)indazol6on,T3109}

> <pdid>
PD002737

> <targets>
{JNK,"Aurora A",JNK1,JNK2,JNK3,TrkA}

> <classes>
{"Cell Cycle/Checkpoint",MAPK,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic}

> <pubchem_cids>
{8515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    0.0003    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.2200    3.4635    0.0000 O   0  0
  -10.1017    2.2499    0.0000 C   0  0
   -9.2200    1.0364    0.0000 O   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 16  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19429

> <plate>
PLATE 010

> <well>
A13

> <supplier_cmpd_name>
Chelerythrine chloride

> <ctcr_id>
551

> <supplier_cmpd_id>
T3419

> <smiles>
[Cl-].COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <pd_targets>
{PPARG,ACHE,RORC,FFP,CYP2C9,CYP1A2,P2RX7,CYP2C19,HIF1A,ALDH1A1,KMT2A,MEN1,CYP3A4,NFKB1,HSD17B10,MAPT,ALD,HPGD,MAOA,ATP2A1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,TP53,BCL2L1,THRB,PRKCE,AL
OX15,LEF,TSHR,THPO,CHRM1,ALOX12,CYP2D6,PRKCA,BCHE,MAPK1,USP2,BLM,RAC1,BAD,LMNA,POLB,PMP22,GMNN,NPSR1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor","Unclassified protein","Other nuclear protein","Nuclear receptor",Hydrolas
e,Transferase,"Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Reader,"Primary active transporter","Other ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Nuclear hormone
 receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","P2X receptor",Bromodomain,"Cytochrome P450 family 3","P-type ATPase","Miscellaneous ion channel","Protein Kinase","Metallo
 protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Bcl-2 family","Nuclear hormone receptor subfamily 1 group A","AGC protein kinase group","Metallo
 protease MAE clan","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","AGC protein kinase PKC family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","CMGC protei
n kinase MAPK family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","AGC protein kinase PKC eta subfamily","AGC protein ki
nase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","Nuclear hormone receptors","Acetylcholine turnover","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Catecho
lamine turnover","P-type ATPases","Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Peptidases and proteinases","Chromatin modifying enzymes","1C. Peroxi
some proliferator-activated receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","P2X receptors","CYP3 family","Prostaglandin synthases","P2A P-type ATP
ases: Ca<sup>2+</sup>-ATPases","AGC: Containing PKA",PKG,"PKC families","1A. Thyroid hormone receptors",Lipoxygenases,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor",Atypical,"Protein kinase A (PKA) family","Protein kinase C (P
KC) family","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Eta subfamily","Delta subfamily","ERK 
subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction",
"DNA Repair","Developmental Biology","Programmed Cell Death","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Cytok
ine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet homeostasis","Cell Cycle Checkpoints","Diseases of signal transduction by 
growth factor receptors and second messengers","Post-translational protein modification","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by GPCR","DNA Double-Strand
 Break Repair","Nervous system development",Apoptosis,Mitotic,"Base Excision Repair","Generic Transcription Pathway","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania in
fection","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter receptors and p
ostsynaptic signal transmission","Platelet calcium homeostasis","G1/S DNA Damage Checkpoints","FLT3 signaling in disease",SUMOylation,"Fcgamma receptor (FCGR) dependent phagocytosis","Uptake and actio
ns of bacterial toxins","Platelet Aggregation (Plug Formation)","GPCR ligand binding","GPCR downstream signalling","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","Intrinsic P
athway for Apoptosis","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Transcriptional Regulat
ion by MECP2","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Cell recruitment (pro-inflammatory response)","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","
Amine Oxidase reactions","Reduction of cytosolic Ca++ levels","p53-Dependent G1/S DNA damage checkpoint","Signaling by FLT3 ITD and TKD mutants","SUMO E3 ligases SUMOylate target proteins","Role of ph
ospholipids in phagocytosis","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","G alpha (i) si
gnalling events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Semaphorin interactions","Activation of BH3-only proteins","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","M
ECP2 regulates transcription factors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Purinergic signaling in leishmaniasis infection","Biosynthesis of maresins","I
nterleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","p53-Dependent G1 DNA Dam
age Response","STAT5 activation downstream of FLT3 ITD mutants","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Amine ligand-binding receptors","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Activation of BAD and translocation to mitochondria","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAP3K8
 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cyt
okines production","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived maresins","The phototransduction cascade","MAP kinase activation","Regulation of TP53 Expression and Degradation
","Homologous DNA Pairing and Strand Exchange","Sema4D mediated inhibition of cell attachment and migration","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1",Inacti
vation,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chelerythrine hydrochloride","Chelerythrine chloride",3895-92-9,3895929,UNII-7IC98TZ0PZ,UNII7IC98TZ0PZ,"Chelerythrine (chloride)",7IC98TZ0PZ,CHEMBL258893,Chelerythrinechloride,1,2-dimethoxy-12-methy
l(1,2dimethoxy12methyl(1,3)benzodioxolo(5,6-c)phenanthridiniumchlorid,6c)phenanthridiniumchlorid,T3419,T6S0052,"EMD 220285",Chelerythrine,220285}

> <pdid>
PD038954

> <targets>
{Apoptosis,Autophagy,Bcl-2 Family,PKC}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{72311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 N   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5925   -4.6865    0.0000 C   0  0
   -7.0558   -6.1132    0.0000 C   0  0
   -6.0519   -7.2277    0.0000 C   0  0
   -6.5125   -8.6561    0.0000 C   0  0
   -5.5065   -9.7699    0.0000 N   0  0
   -5.9647  -11.1982    0.0000 C   0  0
   -4.9570  -12.3093    0.0000 C   0  0
   -3.4909  -11.9921    0.0000 C   0  0
   -3.0326  -10.5638    0.0000 C   0  0
   -4.0403   -9.4527    0.0000 C   0  0
   -4.5847   -6.9156    0.0000 C   0  0
   -4.1214   -5.4890    0.0000 C   0  0
   -2.1880   -3.7544    0.0000 C   0  0
   -2.6517   -5.1810    0.0000 C   0  0
   -1.6482   -6.2959    0.0000 C   0  0
   -0.1809   -5.9844    0.0000 C   0  0
    0.2829   -4.5579    0.0000 C   0  0
   -0.7206   -3.4429    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 20 28  1  0
 28 29  2  0
 29 17  1  0
 15 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 14 36  1  0
 36 10  1  0
 36 37  2  0
 37  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19430

> <plate>
PLATE 010

> <well>
A14

> <supplier_cmpd_name>
Hesperadin

> <ctcr_id>
7147

> <supplier_cmpd_id>
T6532

> <smiles>
CC[S](=O)(=O)Nc1ccc2NC(=O)\C(=C(Nc3ccc(CN4CCCCC4)cc3)\c5ccccc5)c2c1

> <pd_targets>
{AURKB-A,PAK2,FES,SLC2A1,BRSK2,LMGT2,AURKB,RPS6KA4,AURKA,RPS6KA5,TYK2,HT1,PRKAA1,PTK2B,LTK,ROS1,PTK2,MELK}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","STE protein kinase group","TK protein kinase group","SLC02 family of hexose and sugar al
cohol transporters","CAMK protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase STE20 family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK
1 family","Other protein kinase AUR family","AGC protein kinase RSK family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Alk family","Tyrosine pr
otein kinase Sev family","STE protein kinase PAKA subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase MSK subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MELK subf
amily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","SLC superfamily of solute carriers","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases
","SLC2 family of hexose and sugar alcohol transporters","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE20 family","TK: Tyrosine kinase","Class I tra
nsporters","CAMK-like (CAMKL) family","Other protein kinases","RSK family","PAKA subfamily","Non-receptor tyrosine kinases (nRTKs)","BRSK subfamily","Aurora kinase (Aur) family","MSK subfamily","AMPK 
subfamily","Receptor tyrosine kinases (RTKs)","MELK subfamily","Fer family","Janus kinase (JakA) family","Fak family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XVII RTKs: 
ROS receptors"}

> <pathway_reactome>
{Disease,"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Immune System","Infectious disease","Nervous system development","Disorders of transmembrane transporters",Mitotic,"RNA
 Polymerase II Transcription","Innate Immune System","Cytokine Signaling in Immune system","HIV Infection","Axon guidance","SLC transporter disorders","M Phase","Generic Transcription Pathway","Toll-l
ike Receptor Cascades","Interferon Signaling","Signaling by Interleukins","Leishmania infection","Host Interactions of HIV factors","Semaphorin interactions","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","Mitotic Metaphase and Anaphase","L1CAM interactions","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Interleukin-2
 family signaling","Parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","CRMPs in Sema3A signaling","Mitotic Anaphase","Recycling pathway of L1","Regulation of TP53 Act
ivity","MyD88 cascade initiated on plasma membrane","Regulation of IFNA signaling","Interleukin-2 signaling","Leishmania phagocytosis","Nef and signal transduction","Separation of Sister Chromatids","
Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
{AURKB}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Hesperadin,S1529}

> <pdid>
PD010990

> <targets>
{Aurora,"Aurora Kinase"}

> <classes>
{}

> <pubchem_cids>
{10142586}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.7390   -2.9810    0.0000 C   0  0
   -4.2067   -3.2906    0.0000 C   0  0
   -4.8189   -4.6599    0.0000 O   0  0
   -4.9546   -1.9904    0.0000 N   0  0
   -3.9491   -0.8772    0.0000 C   0  0
   -4.2500    0.5923    0.0000 O   0  0
   -1.6193   -3.9804    0.0000 C   0  0
   -0.2027   -3.5242    0.0000 C   0  0
    0.6571   -4.7533    0.0000 N   0  0
   -0.2458   -5.9501    0.0000 C   0  0
    0.0398   -7.4227    0.0000 C   0  0
   -1.0927   -8.4063    0.0000 C   0  0
   -2.5108   -7.9173    0.0000 C   0  0
   -2.7963   -6.4448    0.0000 C   0  0
   -1.6639   -5.4612    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19431

> <plate>
PLATE 010

> <well>
A15

> <supplier_cmpd_name>
Sotrastaurin

> <ctcr_id>
4215

> <supplier_cmpd_id>
T6278

> <smiles>
CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56

> <pd_targets>
{PTK2,AKT1,PKN2,PRKCB,PRKCA,KDR,JAK1,AXL,MST1R,BRSK1,RPS6KB1,PRKCD,FLT4,PDK1,PRKCZ,PRKCH,PRKCE,CCNA1,CCNA2,CDK2,CAMK2A,GSK3A,PIM1,PRKCI,FER,MAP4K5,CYP3A4,CAMK2D,GSK3B,PRKCQ,PRKAA1,MARK3,JAK3,FYN,ERBB2
,TAOK1,PIM3,DYRK3,CDK1,GRK5,PDGFRB,CAMK2B,SLK,PLK1,PRKG1,MAP4K4,STK3,AKT2,CDK5,MINK1,PRKCG,CAMK1D,RPS6KA3,SGK2,CAMK2G,LRRK2,PIM2,PDPK1,ABL1,EGFR,MAP2K1,LTK,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","AGC protein kinase group","CAMK protein kinase group","Atypical protein kinase group","CMGC prot
ein kinase group","STE protein kinase group","Cytochrome P450 family 3A","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase Fak family","AGC protein kinase AKT family","A
GC protein kinase PKN family","AGC protein kinase PKC family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Axl family","Tyrosine protein kinase
 Met family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK family","Atypical protein kinase PDHK subfamily","CMGC protein kinase CDK family","CAMK protein kinase CAMK2 family","CMGC prote
in kinase GSK family","CAMK protein kinase PIM family","Tyrosine protein kinase Fer family","STE protein kinase STE20 family","Cytochrome P450 3A4","Tyrosine protein kinase Src family","Tyrosine prote
in kinase EGFR family","CMGC protein kinase DYRK family","AGC protein kinase GRK family","Tyrosine protein kinase PDGFR family","Other protein kinase PLK family","AGC protein kinase PKG family","AGC p
rotein kinase SGK family","TKL protein kinase LRRK family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","STE protein kinase STE7 family","Tyrosine protein kinase Alk family
","AGC protein kinase PKC alpha subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC
 protein kinase PKC eta subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase KHS subfamily","CAMK protein kinase AMPK subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein k
inase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","STE prote
in kinase MST subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases",Atypi
cal,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CYP3 family","TK: Tyrosine kinase","Akt (Protein kinase B","PKB) family","Prot
ein kinase N (PKN) family","Protein kinase C (PKC) family","CAMK-like (CAMKL) family","RSK family","PDHK family","CAMK2 family","Glycogen synthase kinase (GSK) family","PIM family","STE20 family","Dua
l-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family","G protein-coupled receptor kinases (GRKs)","Other protein kinases","Protein kinase G 
(PKG) family","CAMK1 family","SGK family","TKL: Tyrosine kinase-like","PDK1 family","STE7 family","Non-receptor tyrosine kinases (nRTKs)","Alpha subfamily","Delta subfamily","Receptor tyrosine kinases
 (RTKs)","BRSK subfamily","p70 subfamily","Iota subfamily","Eta subfamily","GSK subfamily","KHS subfamily","AMPK subfamily","MARK subfamily","TAO subfamily","Dyrk2 subfamily","CDK1 subfamily","GRK4 su
bfamily","SLK subfamily","Polo-like kinase (PLK) family","MSN subfamily","MST subfamily","CDK5 subfamily","RSK subfamily","Leucine-rich repeat kinase (LRRK) family","Fak family","Type IV RTKs: VEGF (v
ascular endothelial growth factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor fa
mily","Fer family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kin
ase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,"Cellular responses to external stimuli","
Transport of small molecules","Infectious disease","RNA Polymerase II Transcription","Signaling by Rho GTPases",Mitotic,"Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling
 in Immune system","MTOR signalling","Intracellular signaling by second messengers","The citric acid (TCA) cycle and respiratory electron transport","Signaling by Nuclear Receptors","Innate Immune Sys
tem","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Metabolism of lipids","Nervous system devel
opment","Platelet homeostasis","Cellular responses to stress","Signaling by Hippo","Ion channel transport","Signaling by Non-Receptor Tyrosine Kinases","Leishmania infection","Generic Transcription Pa
thway","RHO GTPase Effectors","M Phase","GPCR downstream signalling","Signaling by VEGF","Interferon Signaling","Signaling by MST1","mTORC1-mediated signalling","DAG and IP3 signaling","Pyruvate metab
olism and Citric Acid (TCA) cycle","ESR-mediated signaling","Fcgamma receptor (FCGR) dependent phagocytosis","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","FL
T3 signaling in disease","p75 NTR receptor-mediated signalling","Signaling by SCF-KIT","Biosynthesis of specialized proresolving mediators (SPMs)","Oncogenic MAPK signaling","Signaling by Interleukins
","HIV Infection","Axon guidance","Regulation of mitotic cell cycle","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Nitric oxide stimulates guanylate cyclase","Cellular Senescence","Signalin
g by Insulin receptor","Toll-like Receptor Cascades","Stimuli-sensing channels","Signaling by PTK6","Signaling by NTRKs","Parasite infection","Transcriptional Regulation by TP53","RHO GTPases activate
 PKNs","Mitotic Prophase","G alpha (i) signalling events","VEGFA-VEGFR2 Pathway","Antiviral mechanism by IFN-stimulated genes","CaM pathway","VEGF ligand-receptor interactions","Pyruvate metabolism","
Extra-nuclear estrogen signaling","G alpha (z) signalling events","Role of phospholipids in phagocytosis","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Signaling by FL
T3 ITD and TKD mutants","p75NTR signals via NF-kB","Biosynthesis of DHA-derived SPMs","Signaling by RAS mutants","Interleukin-2 family signaling","Host Interactions of HIV factors","Semaphorin interac
tions","Mitotic Metaphase and Anaphase","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signalling events","Negative regulation of the PI3K/AKT network","G2/M Transition","cGMP effect
s","Oxidative Stress Induced Senescence","Insulin receptor signalling cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Toll Like Receptor 5 (TLR5) Cascade","PTK6 pr
omotes HIF1A stabilization","Signaling by NTRK1 (TRKA)","Leishmania phagocytosis","Regulation of TP53 Activity","Nuclear Envelope Breakdown","Visual phototransduction","VEGFR2 mediated cell proliferat
ion","ISG15 antiviral mechanism","Calmodulin induced events","VEGF binds to VEGFR leading to receptor dimerization","Regulation of pyruvate dehydrogenase (PDH) complex","Estrogen-stimulated signaling 
through PRKCZ","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","p75NTR recruits signalling complexes","Biosyn
thesis of maresins","Signaling downstream of RAS mutants","Interleukin-15 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Sema4D in semaphorin signaling","Mitotic Anaphase"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Centrosome maturation","IRS-mediated signalling","Trafficking of AMPA 
receptors","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degrad
ation","Depolymerisation of the Nuclear Lamina","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Replication of the SARS-CoV-1 genome
","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Separation of Sister
 Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","Trafficking of GluR2-contain
ing AMPA receptors","MAP kinase activation","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Regulation of TP53 Degradation",Inactivation,"recovery and regulation of the phototrans
duction cascade","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mit
otic centrosomes","PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","PDE3B signalling","CRE
B phosphorylation"}

> <broad_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCH,PRKCQ}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Sotrastaurin,425637-18-9,425637189,AEB071,"Sotrastaurin (AEB071)",AEB-071,UNII-7I279E1NZ8,UNII7I279E1NZ8,NVP-AEB071,NVPAEB071,"AEB 071",CHEBI:90531,7I279E1NZ8,"Sotrastaurin (USAN:INN)",sotrastaurina,
sotrastaurine,sotrastaurinum,Kinome_2717,Kinome2717,Kinome-2717,"Kinome 2717","Sotrastaurin (USAN/INN)",NVP-AEB-071,CHEMBL,T6278,16726,S2791,sotrastaurin}

> <pdid>
PD003283

> <targets>
{PKC}

> <classes>
{TGF-beta/Smad,Epigenetics}

> <pubchem_cids>
{10296883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19432

> <plate>
PLATE 010

> <well>
A16

> <supplier_cmpd_name>
Reversine

> <ctcr_id>
11426

> <supplier_cmpd_id>
T1825

> <smiles>
C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKB,INCENP,MAP2K1}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Reversine,656820-32-5,656820325,2-(4-Morpholinoanilino)-6-cyclohexylaminopurine,2(4Morpholinoanilino)6cyclohexylaminopurine,UNII-Z499CLJ023,UNIIZ499CLJ023,CHEMBL188343,"N6-cyclohexyl-N2-(4-morpholino
phenyl)-7H-purine-2,6-diamine","N6cyclohexylN2(4morpholinophenyl)7Hpurine2,6diamine",CHEBI:70723,Z499CLJ023,MFCD07784513,N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9,N~6~CyclohexylN~2~(4Morpholin4Y
lphenyl)9,T1825}

> <pdid>

> <targets>
{A3,"Aurora A","Aurora B","Aurora C"}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein",Chromatin/Epigenetic}

> <pubchem_cids>
{210332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 18 21  1  0
 21  4  2  0
 21 22  1  0
 22  8  1  0
 22 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19433

> <plate>
PLATE 010

> <well>
A17

> <supplier_cmpd_name>
Ellagic acid

> <ctcr_id>
1995

> <supplier_cmpd_id>
T0465

> <smiles>
Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34

> <pd_targets>
{SYK,SQLE,CA7,CA14,LYN,POLH,ATG4B,HSPA1A,TEK,HSD17B10,APP,KDM4E,THRB,HPGD,IMPA1,BLM,GSTP1,CSNK2A1,CSNK2A2,CSNK2B,TDP1,MAPT,MAPK1,ALD,PRKACA,PRKACB,PRKACG,GSK3B,CA12,RECQL,EPHX2,FGR,CA2,CA3,CA4,CA6,CA9
,SRC,POLI,MAP3K8,ELAVL3,DUSP6,FFP,ATM,GSR,MAOA,GAPDH,APEX1,TPT1,CYP2C19,GAA,CYP2C9,GST,HBB,RORC,SMAD3,AMPC,POLB,AKR1B1,CA13,CA5B,DUSP3,HSPA8,CA1,AOX1,MIF,USP2,KMT2A,ALDOA,TP53,POL,LMNA,BACE1,MEN1,LEF,
TXNRD1,TXNRD2,TXNRD3,ALOX15,CARM1,CA5A,EIF4G1,MCL1,EPHB4,IGF1R,GALNT2,AKT1,NUAK1,BRAF,GPR35,SLC22A6,AURKB,CCND1,CDK4,EGFR,FLT4,CCNA1,CCNA2,CDK2,ERBB2,PLK1,AURKA,KDR,MET,PDGFRB,TSNAX,PTK2,INSR,PLK4,PRK
CA,PRKCB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,Kinase,Oxidoreductase,
Lyase,Protease,Transferase,Eraser,"Nuclear receptor",Hydrolase,Phosphatase,"Cytochrome P450",Isomerase,Reader,Writer,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase
","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Serine protease","Protein Phosphatase","Cytochrome P450 family 2",Bromodomain,"Aspartic protease","Metallo protease",
"Protein methyltransferase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","TK protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear ho
rmone receptor subfamily 1 group A","Other protein kinase group","CMGC protein kinase group","AGC protein kinase group","Serine protease SC clan","STE protein kinase group","Serine/threonine/tyrosine 
protein phosphatase","Atypical protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Aspartic protease AA clan","Metallo protease MAE clan","Protein arginin
e methyltransferase","CAMK protein kinase group","TKL protein kinase group","Carboxylic acid receptor","SLC22 family of organic cation and anion transporters","Tyrosine protein kinase Syk family","Cys
teine protease C1A family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","Nuclear hormone receptor subfamily 1 group A member 2","Other protein kinase CK2 family","CMGC pro
tein kinase MAPK family","AGC protein kinase PKA family","CMGC protein kinase GSK family","Serine protease S33 family","STE protein kinase STE11 family","Atypical protein kinase PIKK family","Cytochro
me P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","Aspartic protease A1A subfamily","Metallo protease M34 family","Tyrosine pro
tein kinase Eph family","Tyrosine protein kinase InsR family","AGC protein kinase AKT family","CAMK protein kinase CAMK1 family","TKL protein kinase RAF family","Kynurenic acid receptor","Other protei
n kinase AUR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase PLK family","Tyrosine protein kinase Met family
","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Fak family","AGC protein kinase PKC family","CMGC protein kinase ERK1","CAMK protein kinase NuaK subfamily","CMGC protein kinase CDC2 
subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Lanosterol biosynthesis pathway","Carbonic anhydrases","Peptidases and proteinases","Heat shock proteins","Chromatin modi
fying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)",Hydrolases,"1.-.-.- Oxidoreductases","Catecholamine turnover","Cytochrome P450","3
.2.1.- Glycosidases","L-Arginine turnover","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","SLC superfamily of solute carriers","Receptor kinases","CA: Cysteine (C) Peptidases
","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Prostaglandin synthases","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 
7","Sterile 11","Sterile 20 kinases",Atypical,"CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","AA: Aspartic (A) Peptidases",Lip
oxygenases,"2.1.1.- Protein arginine N-methyltransferases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Orphan and other 7TM receptors","SLC22 family 
of organic cation and anion transporters","TK: Tyrosine kinase","C54: Aut2 peptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Other protein kinases",
"STE-unique family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","A1: Pepsin","Protein kinase A (PKA) family","Akt (Protein kinase B","PKB) family
","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Class A Orphans","Organic anion transporters (OATs)","Protein kinase C (PKC) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosin
e kinases (RTKs)","ERK subfamily","GSK subfamily","Casein kinase 2 (CK2) family","Other PIKK family kinases","NuaK subfamily","RAF family","Aurora kinase (Aur) family","Polo-like kinase (PLK) family",
"Delta subfamily","Alpha subfamily","Syk family","Src family","Type XII RTKs: TIE family of angiopoietin receptors","Type XIII RTKs: Ephrin receptor family","Type II RTKs: Insulin receptor family","Ty
pe I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type
 III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Fak family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair",Autophagy,"Cellular responses to external stimuli","Signal Transduction","Immune System","Metabolism of proteins","Neuronal System","Gene expression (Transcription)","
Transport of small molecules","Cell Cycle",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Infectious disease","Metabolism of lipids","Reversible hydration of carbon dioxide","DNA Dou
ble-Strand Break Repair",Macroautophagy,"Cellular responses to stress","MAPK family signaling cascades","Metabolism of amino acids and derivatives","Innate Immune System","Post-translational protein m
odification","Inositol phosphate metabolism","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes","Signaling by Receptor 
Tyrosine Kinases","DNA Damage Bypass","Cytokine Signaling in Immune system","Cell Cycle Checkpoints","Metabolism of carbohydrates","Base Excision Repair","Diseases of metabolism","Diseases of signal t
ransduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation",Mitotic,"Amyloid fiber formation",Translation,"Ne
rvous system development","Membrane Trafficking","Signaling by GPCR","SLC-mediated transmembrane transport","Intracellular signaling by second messengers","Gene Silencing by RNA","Leishmania infection
","Metabolism of steroids","Homology Directed Repair","Cellular response to heat stress","MAPK1/MAPK3 signaling","Branched-chain amino acid catabolism","Toll-like Receptor Cascades",SUMOylation,"Biosy
nthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Phase II - Conjugation of compounds","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptor
s and postsynaptic signal transmission","SARS-CoV Infections","Generic Transcription Pathway","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by NTRK
s","Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template","Signaling by Interleukins","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Glucose me
tabolism","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Neutrophil degranulation","Signaling by TGF-beta Receptor Complex in Cancer","Metabolism of water-soluble vitam
ins and cofactors","Response to elevated platelet cytosolic Ca2+","M Phase","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation","Mitotic G2-G2/M phases","Axon guidance","Signa
ling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine c
ompounds","GPCR downstream signalling","Signaling by VEGF","PIP3 activates AKT signaling","Small interfering RNA (siRNA) biogenesis","Leishmania parasite growth and survival","Regulation of cholestero
l biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HSF1-dependent transactivation","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Ca
scade","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Glutathione conjugation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Transcrip
tional Regulation by TP53","Regulation of gene expression by Hypoxia-inducible Factor","Signaling by NTRK1 (TRKA)","Termination of translesion DNA synthesis","Interleukin-1 family signaling","p53-Depe
ndent G1/S DNA damage checkpoint","Amine Oxidase reactions",Gluconeogenesis,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type
","Glycogen storage diseases","Transcriptional regulation by RUNX3","Loss of Function of SMAD2/3 in Cancer","Metabolism of steroid hormones","Interleukin-12 family signaling","Vitamins B6 activation t
o pyridoxal phosphate","Transcriptional regulation by RUNX1","Platelet degranulation","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cap-d
ependent Translation Initiation","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","IGF1R signaling cascade","Golgi-to-ER retrograde transport","Class A/1 (Rhodopsi
n-like receptors)","Organic cation/anion/zwitterion transport","G alpha (q) signalling events","VEGF ligand-receptor interactions","Semaphorin interactions","VEGFA-VEGFR2 Pathway","Negative regulation
 of the PI3K/AKT network","Parasite infection","G alpha (i) signalling events","Mitotic Prophase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of gene expression by
 SREBF (SREBP)","HDR through Homologous Recombination (HRR)","Attenuation phase","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvi
ns","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Regulation of TP53 Activity","Signalling to ERKs","Interleukin-1 signaling","p5
3-Dependent G1 DNA Damage Response","TP53 Regulates Metabolic Genes","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","PCNA-Dependent Long Patch Base Excision Repair",Xenobio
tics,"Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","SMAD2/3 MH2 Domain Mutants in Cancer","Pregnenolone biosynthesis","Interleukin-12 signaling","RUNX1 
regulates genes involved in megakaryocyte differentiation and platelet function","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Cycle Genes","Activation of the 
mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Centrosome maturation","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","COPI-independe
nt Golgi-to-ER retrograde traffic","Organic anion transport","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Sema4D in semaphorin signaling",
"VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Visual phototransduction","Nuclear Envelope Breakdown","FCGR3A-mediated IL10 synthesis"
,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP kinase activation","Replication of 
the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization of p53","CYP2E1 reactions","Gene and protei
n expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and r
esolvins","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest","Translation initiation complex formation","Loss of proteins required for interphase microtubule organization from th
e centrosome","Prolonged ERK activation events","Separation of Sister Chromatids","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition
 of cell attachment and migration","FCGR3A-mediated phagocytosis","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Presynaptic phase of homologous DNA pairing and strand excha
nge","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Ref
ormation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA3,CA4,CA5A,CA5B,CA6,CA7,CA9,CSNK2A1,GSK3B,PRKACA,PRKCA,PRKCB,SQLE,SYK}

> <broad_moa>
{"glutathione transferase inhibitor","non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"ellagic acid",476-66-4,476664,"Benzoaric acid",Elagostasine,Lagistase,"2,3,7,8-Tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione","2,3,7,8Tetrahydroxychromeno(5,4,3cde)chromene5,10dione","Eleagic a
cid","Alizarine Yellow",Gallogen,"Llagic acid","Acide ellagique","Acido elagico","Acidum ellagicum","C.I. 5500",T0465,NSC407286,1502245,"NSC 407286","Ellagic acid","ELLAGIC ACID"}

> <pdid>
PD001339

> <targets>
{Casein Kinase,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{antineoplastic,hemostatic,antimutagenic,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281855}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    6.4894   -3.7601    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -4.0450    5.2297    0.0000 C   0  0
   -5.5133    5.5365    0.0000 C   0  0
   -6.1303    6.9018    0.0000 C   0  0
   -7.6237    7.0513    0.0000 C   0  0
   -8.4990    5.8332    0.0000 O   0  0
   -8.2418    8.4190    0.0000 N   0  0
   -9.7351    8.5685    0.0000 C   0  0
  -10.3548    9.9345    0.0000 C   0  0
  -11.8477   10.0809    0.0000 C   0  0
  -12.7209    8.8613    0.0000 C   0  0
  -12.1013    7.4953    0.0000 C   0  0
  -12.9745    6.2756    0.0000 F   0  0
  -10.6084    7.3488    0.0000 C   0  0
   -6.2588    4.2348    0.0000 N   0  0
   -5.2512    3.1236    0.0000 N   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 19 31  1  0
 31 32  1  0
 32 17  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 14  1  0
 36 37  2  0
 37 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19434

> <plate>
PLATE 010

> <well>
A18

> <supplier_cmpd_name>
Barasertib

> <ctcr_id>
5723

> <supplier_cmpd_id>
T2602

> <smiles>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

> <pd_targets>
{MAP2K2,ABL1,KIT,RET,FLT1,CHEK2,ERBB4,CDK13,EGFR,LYN,CDK16,KDR,AURKA,FLT3,MAP3K20,CDK11B,MUSK,IRAK3,SRMS,STK36,AURKB,AURKC,AXL,BLK,ERBB2,LTK,PAK1,LCK,PDGFRB,RPS6KB1,CDK11A,PDGFRA,TEK,CIT,AAK1,YES1,MAP
3K7,BTK,TNIK,PLK4,HCK,RIPK2,DSTYK,CSK,FLT4,MET,MKNK2,TTK,CSF1R,CDK7,MAP2K1,ANKK1,STK10,CDKL2,HIPK3,EIF2AK1,HIPK2,TIE1,MAP4K4,MAP4K5,MAP3K19,DDR1,HIPK4,TUBA1A,EPHB6,MAP4K2,MAP2K5,CSNK1D,DDR2,MST1R,ZAP7
0}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein 
kinase group","TKL protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC prot
ein kinase CDK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Other protein kinase ULK family","Tyros
ine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase STE20 family","AGC protein kinase RSK family","Tyrosine protein kinase Tie family","AGC protein kinase DMPK fami
ly","Other protein kinase NAK family","Tyrosine protein kinase Tec family","Other protein kinase PLK family","TKL protein kinase RIPK family","Tyrosine protein kinase Csk family","Tyrosine protein kin
ase Met family","CAMK protein kinase MAPKAPK family","Other protein kinase TTK family","CMGC protein kinase CDKL family","CMGC protein kinase DYRK family","Other protein kinase PEK family","STE protei
n kinase STE11 family","Tyrosine protein kinase DDR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase TAIRE subfamily","TKL protein kinase MLK subfamily
","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKA subfamily","AGC protein kinase p70 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase T
AK1 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","Othe
r protein kinase HRI","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/
calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE7 family","TK: Tyrosine kinase","CAMK-like (CA
MKL) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","RSK family","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Non-receptor tyrosine kinases (nRTKs)","Receptor 
tyrosine kinases (RTKs)","CHK1 subfamily","CRK7 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","PITSLRE subfamily","Interleukin-1 receptor-associated kin
ase (IRAK) family","Unc-51-like kinase (ULK) family","PAKA subfamily","p70 subfamily","Other DMPK family kinases","NAK family","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting pro
tein kinase (RIPK) family","Other-unique family","MKN subfamily","TTK family","CDK7 subfamily","SLK subfamily","HIPK subfamily","PEK family","KHS subfamily","STE20 subfamily","Abl family","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family",
"Src family","MLK subfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE fa
mily of angiopoietin receptors","TAK1 subfamily","Tec family","Csk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Type XVI RTKs: DDR (collagen recept
or) family","Type XIII RTKs: Ephrin receptor family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Immune System","Vesicle-mediated transport"
,"Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"ECM proteoglycans","Innate Immune System","Signaling by Non-Receptor Tyrosine Kin
ases","Intracellular signaling by second messengers","MTOR signalling","MAPK family signaling cascades","Signaling by Rho GTPases","Membrane Trafficking","Cellular responses to stress","Non-integrin m
embrane-ECM interactions","Adaptive Immune System","Signaling by NTRKs","Leishmania infection","Signaling by KIT in disease","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by PTK6","M Ph
ase","HIV Infection","PIP3 activates AKT signaling","mTORC1-mediated signalling","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","RHO GTPase Effectors","Clathrin-mediated endocytosis","Cellula
r Senescence","Oncogenic MAPK signaling","Neutrophil degranulation","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by MST1","TCR signaling","Signaling by NTRK1 (TRKA)","Parasite infection",
"Drug resistance of KIT mutants","RET signaling","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling
 events","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 2 (TLR2) Cascade","PTK6 Down-Regulation","Mitotic 
Metaphase and Anaphase","Transcriptional regulation by RUNX1","Semaphorin interactions","EPH-Ephrin signaling","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Drug re
sistance of PDGFR mutants","RAF/MAP kinase cascade","RHO GTPases activate CIT","Cargo recognition for clathrin-mediated endocytosis","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Sen
escence","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Transcriptional Regulation by VENTX","HIV Life Cycle","Generation of second messenger molecules","Signalling to ERKs","Leishm
ania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","Post NMDA receptor activation events","TP53 Regulates Transcr
iption of DNA Repair Genes","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","IRS-mediated s
ignalling","Centrosome maturation","Toll Like Receptor TLR6:TLR2 Cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","EPHB-m
ediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","MyD88-independent TLR4 c
ascade","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","Late Phase of HIV Life Cycle","Signalling to ERK5","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","Regulation of TP53 Expression and Degradation","Long-term potentiation","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation
","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Sema4D induced cell migration and
 growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase
 microtubule organization from the centrosome","Nef and signal transduction","MAP kinase activation","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Fr
s2-mediated activation","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes","activ
ated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC799356,s1147,ZINC16697102,AKOS025404840,BDBM50466808,MFCD10687152,NSC757444,722544-51-6,722544516,AZD1152-HQPA,AZD1152HQPA,AZD-1152HQPA,"Barasertib (AZD1152-HQPA)","Barasertib (AZD1152HQPA)",baras
ertib-hQPA,barasertibhQPA,UNII-29P8LWS24N,UNII29P8LWS24N,AZD-1152-HQPA,"INH 34","AZD1152 HPQA",29P8LWS24N,CHEMBL215152,INH-34,INH34,Bar,T2602,S1147,Barasertib,barasertib,AZD1152-HQPA(Barasertib)}

> <pdid>
PD003227

> <targets>
{Aurora B,Aurora,Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16007391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
   15.4198   -7.8739    0.0000 Cl  0  5
   12.9198   -7.8739    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5196  -12.7469    0.0000 C   0  0
    6.5227  -14.2477    0.0000 N   0  3
    5.2236  -14.9979    0.0000 C   0  0
    3.9245  -14.2479    0.0000 C   0  0
    5.2237  -16.4979    0.0000 C   0  0
    6.5227  -17.2478    0.0000 C   0  0
    6.5228  -18.7478    0.0000 N   0  0
    7.8217  -16.4978    0.0000 C   0  0
    9.1208  -17.2477    0.0000 C   0  0
   10.4198  -16.4977    0.0000 C   0  0
   10.4198  -14.9977    0.0000 C   0  0
    9.1207  -14.2477    0.0000 C   0  0
    7.8217  -14.9978    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 25  1  0
 36 31  1  0
M  CHG  4   1  -1   2  -1  14   1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19435

> <plate>
PLATE 010

> <well>
A19

> <supplier_cmpd_name>
Dequalinium chloride

> <ctcr_id>
744

> <supplier_cmpd_id>
T0979

> <smiles>
[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34

> <pd_targets>
{POLB,LMNA,KDM4E,PMP22,NPSR1,RORC,KCNN1,KCNN2,KCNN3,APEX1,CYP3A4,NFO,KMT2A,MEN1,HSD17B10,MAPT,GMNN,CNGA1,HIF1A,ALOX15,THPO,CYP2D6,CYP1A2,RECQL,CHRM1,CNGA2,FFP,HTT,TSHR,ALDH1A1,MTOR,XIAP,KCNMA1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Transcription factor","Ion channel","Other cytosolic protein",Eraser,"Family A G protein-coupled rece
ptor","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450",Hydrolase,Reader,Oxidoreductase,Protease,Transferase,Kinase,"Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear horm
one receptor subfamily 1","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Cysteine protease","Cyclic nucleotide-regulated channel","Cytochrome P450 family 2","Cytochrome P450 family 1","S
mall molecule receptor (family A GPCR)","Protein Kinase","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Calcium-activated potassiu
m channel","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Glycohormone receptor","Atypical protein kinase group",
"Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Acetylcholine receptor
","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Voltage-gated ion channels","Eicosa
noid turnover","Kinases (EC 2.7.x.x)","Inhibitors of apoptosis (IAP) protein family","1.14.11.- Histone demethylases","Neuropeptide S receptor","1F. Retinoic acid-related orphans","CYP3 family","Potas
sium channels","Cyclic nucleotide-regulated channels",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors",Atypic
al,"Calcium- and sodium-activated potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Developmental Biology",Disease,"Gene expression (Transcription)",Metabolism,"Neuronal System","Signal Transduction","Cellular responses to external stimuli",Hemostasis,"Org
anelle biogenesis and maintenance","Programmed Cell Death","Base Excision Repair",Mitotic,"Nervous system development","Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","Me
tabolism of amino acids and derivatives","Transmission across Chemical Synapses","Potassium Channels","Signaling by GPCR","Cellular responses to stress","Platelet activation","signaling and aggregatio
n","Biological oxidations","Cilium Assembly",Apoptosis,"Platelet homeostasis","Resolution of Abasic Sites (AP sites)","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishm
ania infection","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal t
ransmission","Mitotic G1 phase and G1/S transition","Ca2+ activated K+ channels","GPCR downstream signalling","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","Phase I - Function
alization of compounds","GPCR ligand binding","Cargo trafficking to the periciliary membrane","Intrinsic Pathway for Apoptosis","Nitric oxide stimulates guanylate cyclase","Resolution of AP sites via 
the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","
Activation of NMDA receptors and postsynaptic events","G1/S Transition","G alpha (i) signalling events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-
derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","VxPx cargo-targeting to cilium","Transcriptional Regulation by MECP2","Ethanol oxidation","Transcri
ptional Regulation by TP53","Apoptotic factor-mediated response","cGMP effects","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania par
asite infection","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation events","Activation of the pre-replicative complex","Visual phototransdu
ction","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Amine ligand-binding receptors","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Cytochrome c-mediated apoptotic response"
,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","The phototransduction casca
de","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Regulation of 
TP53 Expression and Degradation","Formation of apoptosome","Initiation of Nuclear Envelope (NE) Reformation","Activation of the phototransduction cascade","Regulation of TP53 Degradation","Regulation 
of the apoptosome activity"}

> <broad_targets>
{KCNN1,KCNN3}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{522-51-0,522510,"522 51 0","dequalinium chloride","Dequalinium Dichloride","Dequalinium (Chloride)",Dequadin,Labosept,Evazol,Sorot,"Dequalinii chloridum",Dekadin,Dekamin,Dequavagyn,Dequavet,Erosept,G
rocreme,Oralgol,Polycidine,Rumi,Prestw-388,"Dequalinium dichloride"}

> <pdid>
PD006879

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -7.7772   -1.4672    0.0000 N   0  0
   -6.4713   -0.7276    0.0000 C   0  0
   -6.3180    0.7517    0.0000 S   0  0
   -4.8476    1.0483    0.0000 C   0  0
   -4.1112   -0.2584    0.0000 C   0  0
   -5.1264   -1.3627    0.0000 N   0  0
   -6.4969   -3.7269    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 22 29  2  0
 29 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19436

> <plate>
PLATE 010

> <well>
A20

> <supplier_cmpd_name>
MK8745

> <ctcr_id>
5130

> <supplier_cmpd_id>
T2471

> <smiles>
Fc1c(Cl)cccc1C(=O)N2CCN(CC2)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{K874,MK-8745,MK8745,885325-71-3,885325713,C20H19ClFN5OS,SCHEMBL1704218,CHEMBL4303177,HMS3652J20,AOB87140,EX-A1113,EXA1113,2550AH,MFCD28009367,s7065,ZINC38226036,AKOS026750501,CCG-269026,CCG269026,CS-
5664,CS5664,NCGC00386315-02,NCGC0038631502,DA-40867,DA40867,HY-13819,HY13819,A8807,FT-0700500,FT0700500,SW219458-1,SW2194581,T2471,S7065}

> <pdid>
PD010636

> <targets>
{Apoptosis,Aurora Kinase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11676373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 12  1  0
 10 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  1  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19437

> <plate>
PLATE 010

> <well>
A21

> <supplier_cmpd_name>
Decursin

> <ctcr_id>
12644

> <supplier_cmpd_id>
T3S1416

> <smiles>
CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

> <pd_targets>
{MAOA}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Decursin,(+)Decursin,SCHEMBL3904733,FT-0771078,FT0771078,A832241,T3S1416,Decursin}

> <pdid>
PD080420

> <targets>
{PKC¦Á}

> <classes>
{"Cytoskeletal Signaling",MAPK,NF-¦ÊB}

> <pubchem_cids>
{611537}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    9.2539   -2.0322    0.0000 C   0  0
    8.3394   -0.8432    0.0000 C   0  0
    7.2718    0.2039    0.0000 C   0  0
    7.2686    1.7039    0.0000 C   0  0
    8.3270    2.7668    0.0000 C   0  0
    9.8270    2.7700    0.0000 C   0  0
   10.8899    1.7116    0.0000 C   0  0
   10.8931    0.2117    0.0000 C   0  0
    9.8347   -0.8513    0.0000 C   0  0
    6.8516   -1.0438    0.0000 N   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  1  0  0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7504   -7.0088    0.0000 N   0  0
    4.2462   -6.8960    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
   18.3931   -2.1194    0.0000 Cl  0  0
   15.8931   -2.1194    0.0000 Cl  0  0
   13.3931   -2.1194    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19438

> <plate>
PLATE 010

> <well>
A22

> <supplier_cmpd_name>
MCOPPB trihydrochlride

> <ctcr_id>
12645

> <supplier_cmpd_id>
T2071

> <smiles>
CC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2nc1[C@H]1CNCCC1.Cl.Cl.Cl

> <pd_targets>
{OPRL1,OPRK1,OPRD1,OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Gene expression (Transcription)","RNA Polymerase II Transcri
ption","Generic Transcription Pathway","GPCR downstream signalling","Transcriptional Regulation by MECP2","G alpha (i) signalling events","MECP2 regulates neuronal receptors and channels","Opioid Sign
alling","G-protein activation"}

> <broad_targets>
{OPRL1}

> <broad_moa>
{"nociceptin/orphanin FQ receptor agonist"}

> <synonyms>
{"MCOPPB trihydrochloride",1108147-88-1,1108147881,UNII-SIO8DBP4K7,UNIISIO8DBP4K7,SIO8DBP4K7,1028969-49-4,1028969494,"MCOPPB (hydrochloride)","MCOPPB trihydrochloride/",C26H40N4.3ClH,ABP000953,AKOS024
457793,CS-0413,CS0413,HY-13101,HY13101,"MCOPPB triHydrochloride|1108147-88-1","MCOPPB triHydrochloride|1108147881",Y0261,T2071,"MCOPPB trihydrochlride"}

> <pdid>
PD032808

> <targets>
{"Opioid Receptor"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{25208093}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 I   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3015   -2.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2506    0.0000 C   0  0
    2.6081   -5.9988    0.0000 C   0  0
    2.6116   -7.4996    0.0000 C   0  0
    1.3141   -8.2523    0.0000 O   0  0
    3.9127   -8.2477    0.0000 C   0  0
    3.9162   -9.7477    0.0000 O   0  0
   -0.0778   -5.1866    0.0000 C   0  0
    0.6747   -6.4843    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19439

> <plate>
PLATE 010

> <well>
B3

> <supplier_cmpd_name>
Refametinib

> <ctcr_id>
1882

> <supplier_cmpd_id>
T6636

> <smiles>
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C3(CC(O)CO)CC3

> <pd_targets>
{MAP2K2,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Refametinib,923032-37-5,923032375,RDEA119,"RDEA 119","BAY 869766",UNII-JPX07AFM0N,UNIIJPX07AFM0N,JPX07AFM0N,BAY-869766,BAY869766,"BAY 8697661","Refametinib (RDEA119, Bay 86-9766)","Refametinib (RDEA1
19, Bay 869766)","BAY 86-9766","Refametinib (INN)",RDEA-119,3e8n,"Refametinib; RDEA119","Refametinib (RDEA119)",SCHEMBL,T6636}

> <pdid>
PD011148

> <targets>
{MEK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{44182295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    5.1819    6.0161    0.0000 O   0  0
    5.1746    7.5169    0.0000 C   0  0
    6.4684    8.2760    0.0000 C   0  0
    6.4580    9.7759    0.0000 C   0  0
    5.1538   10.5169    0.0000 N   0  0
    3.8600    9.7579    0.0000 C   0  0
    3.8704    8.2580    0.0000 C   0  0
    5.1403   12.0177    0.0000 C   0  0
    6.4328   12.7789    0.0000 O   0  0
    3.8343   12.7572    0.0000 O   0  0
    3.8209   14.2580    0.0000 C   0  0
    2.5156   14.9971    0.0000 C   0  0
    5.1133   15.0192    0.0000 C   0  0
    5.1954    3.0153    0.0000 O   0  0
    6.4908    3.7717    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19440

> <plate>
PLATE 010

> <well>
B4

> <supplier_cmpd_name>
APD597

> <ctcr_id>
11756

> <supplier_cmpd_id>
T3176

> <smiles>
Cc1c(ccc(n1)S(=O)(=O)C)Nc1c(c(ncn1)OC1CCN(CC1)C(=O)OC(C)C)OC

> <pd_targets>
{KCNH2,CYP2C9,GPR119}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 2","Small molecule receptor (
family A GPCR)","Voltage-gated potassium channel","Cytochrome P450 family 2C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C9"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Potassium channels","CYP2 family: drug metabolising subset","Orphan and other 7TM recept
ors","Voltage-gated potassium channels","Class A Orphans"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Metabolism of proteins","Cardiac conduction","Biological oxidations","Peptide hormone metabolism","Phase 3 - rapid repolarisation","Phase I - Functionalization of com
pounds","Incretin synthesis",secretion,"and inactivation","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD597,897732-93-3,897732933,ADP-597,ADP597,JNJ-38431055,JNJ38431055,UNII-345354O7AT,UNII345354O7AT,"APD597 (JNJ-38431055)","APD597 (JNJ38431055)",CHEMBL1951032,345354O7AT,APD597(JNJ-38431055),APD597
(JNJ38431055),"APD 597","JNJ 38431055",SCHEMBL386884,GTPL5727,DTXSID10237885,BCP17733,EX-A1213,EXA1213,BDBM50364559,ZINC38256220,AKO,T3176}

> <pdid>
PD048349

> <targets>
{GPR119}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{11691484}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    6.9868   -0.4543    0.0000 O   0  0
    5.6877    0.2956    0.0000 C   0  0
    5.3046   -1.1546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    4.2375    0.6788    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
    5.6777    1.7931    0.0000 C   0  0  2  0  0  0
    4.3736    2.5343    0.0000 C   0  0
    4.3635    4.0343    0.0000 C   0  0
    5.6575    4.7930    0.0000 C   0  0
    6.9616    4.0518    0.0000 C   0  0
    6.9716    2.5518    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 25  2  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19441

> <plate>
PLATE 010

> <well>
B5

> <supplier_cmpd_name>
Cobimetinib

> <ctcr_id>
8366

> <supplier_cmpd_id>
T3623

> <smiles>
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4

> <pd_targets>
{MAP2K2,MAP2K1,MAP2K7,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF f
amily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","JNK (c-Jun kinases) phosphor
ylation and  activation mediated by activated human TAK1","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Cobimetinib,934660-93-2,934660932,GDC-0973,GDC0973,XL518,Cotellic,Xl-518,Xl518,"GDC 0973",RG7420,"RG 7420",UNII-ER29L26N1X,UNIIER29L26N1X,"XL 518","Cobimetinib (GDC-0973, RG7420)","Cobimetinib (GDC09
73, RG7420)",ER29L26N1X,C21H21F3IN3O2,CHEMBL2146883,EUI,"Cobimetinib Butyrate",934660-94-3,934660943,"Cobimetinib (USAN:INN)",T3623,768068}

> <pdid>
PD009336

> <targets>
{MEK1}

> <classes>
{}

> <pubchem_cids>
{16222096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19443

> <plate>
PLATE 010

> <well>
B7

> <supplier_cmpd_name>
NSC 405020

> <ctcr_id>
2299

> <supplier_cmpd_id>
T1891

> <smiles>
CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MMP1}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{"NSC 405020",7497-07-6,7497076,"3,4-dichloro-N-(pentan-2-yl)benzamide","3,4dichloroN(pentan2yl)benzamide",NSC-405020,NSC405020,"3,4-dichloro-N-pentan-2-ylbenzamide","3,4dichloroNpentan2ylbenzamide","
3,4-Dichloro-N-(1-Methylbutyl)benza-Mide","3,4DichloroN(1Methylbutyl)benzaMide","3,4-Dichloro-N-(1-methylbutyl)benzamide","3,4DichloroN(1methylbutyl)benzamide",STK029746,CHEMBL4303335,AOB6759,DTXSID,T
1891,S8072}

> <pdid>
PD010462

> <targets>
{MMP}

> <classes>
{Proteases}

> <pubchem_cids>
{346721}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5793    0.0316    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1594    0.0004    0.0000 C   0  0
   -6.4596    2.2715    0.0000 C   0  0
   -6.4603    3.7715    0.0000 O   0  0
   -3.8971    5.2500    0.0000 O   0  0
   -1.2990    2.2500    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
   -0.0372   -4.4810    0.0000 O   0  0
    2.5617   -2.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 11 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19444

> <plate>
PLATE 010

> <well>
B8

> <supplier_cmpd_name>
Kirenol

> <ctcr_id>
12647

> <supplier_cmpd_id>
T4S1943

> <smiles>
CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Hallol,SCHEMBL19051008,56816-57-0,56816570,FT-0688331,FT0688331,T4S1943,Kirenol}

> <pdid>
PD087665

> <targets>
{Wnt/¦Â-catenin}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{45934421}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    6.4856   -5.2633    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.7527    4.8444    0.0000 O   0  0
   -8.2392    2.2971    0.0000 C   0  0
   -9.7103    1.9996    0.0000 C   0  0
  -10.1891    0.5772    0.0000 C   0  0
  -11.6601    0.2797    0.0000 C   0  0
  -12.1386   -1.1419    0.0000 C   0  0
  -12.6524    1.4046    0.0000 C   0  0
   -9.2308    3.4229    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 24 34  1  1
 34 35  1  0
 35 19  1  0
 19 36  1  6
 18 37  1  0
 37 38  1  0
 15 38  1  1
 18 39  1  1
 16 40  1  0
 40 41  1  0
 41 13  1  0
 16 42  1  1
 14 43  1  0
 14 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19445

> <plate>
PLATE 010

> <well>
B9

> <supplier_cmpd_name>
Ginsenoside Rh2

> <ctcr_id>
11521

> <supplier_cmpd_id>
T3813

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{"Ginsenoside Rh2",78214-33-2,78214332,"(20S)-ginsenoside Rh2","(20S)ginsenoside Rh2","20(S)-Ginsenoside Rh2","20(S)Ginsenoside Rh2",Ginsenoside-Rh2,GinsenosideRh2,20(S)-Ginsenoside,20(S)Ginsenoside,C
HEBI:77147,UNII-0JU44A5KWG,UNII0JU44A5KWG,0JU44A5KWG,C36H62O8,"20S-Ginsenoside Rh2","20SGinsenoside Rh2",20(S)-Ginsenoside-RH2,20(S)GinsenosideRH2,(S)Ginsenoside-Rh2,(S)GinsenosideRh2,(20R)Ginsenosi,T
2959,T3813}

> <pdid>
PD052637

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.1377    1.5840    0.0000 O   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 N   0  0
   -8.8568    4.2308    0.0000 C   0  0
  -10.3464    4.0695    0.0000 C   0  0
  -11.2327    5.2796    0.0000 F   0  0
  -10.9517    2.6970    0.0000 F   0  0
  -11.8376    3.9072    0.0000 F   0  0
   -7.8496    3.1193    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    7.4124    2.9951    0.0000 C   0  0
    6.2932    3.9936    0.0000 C   0  0
    4.8689    3.5238    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 16  1  0
 15 25  1  0
 25 26  2  0
 26 12  1  0
 11 27  1  0
 27 28  1  0
 28  8  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19446

> <plate>
PLATE 010

> <well>
B10

> <supplier_cmpd_name>
WNK463

> <ctcr_id>
12649

> <supplier_cmpd_id>
T7017

> <smiles>
O=C(c1cncn1C1CCN(c2ncc(c3nnc(C(F)(F)F)o3)cc2)CC1)NC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WNK463,2012607-27-9,2012607279,WNK-463,SCHEMBL20558708,BCP29014,EX-A2547,EXA2547,s8358,ZINC575623808,CCG-269378,CCG269378,CS-5921,CS5921,AK685668,AS-55874,AS55874,HY-100626,HY100626,J3.591.084K,Q2745
5714,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)-c1nnc(o1)C(F)(F)F,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)c1nnc(o1)C(F)(F)F,"NVP-WNK463; NVP-WNK 463; NVP-WNK-463","NVPWNK463; NVPWNK 463; NVPWNK463",T7
017}

> <pdid>
PD064971

> <targets>
{"Serine/threonin kinase",WNK,"Ser/Thr Protease"}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121487936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
   -0.0037   -6.0060    0.0000 C   0  0
    1.2951   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    7.7882   -3.0088    0.0000 C   0  0
    5.1904   -3.0092    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 S   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.9194  -11.9996    0.0000 S   0  0
    9.3866  -12.3114    0.0000 C   0  0
   10.1366  -11.0124    0.0000 C   0  0
    9.1329   -9.8977    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 O   0  0
    3.8873   -9.7634    0.0000 N   0  0
    2.5885  -10.5138    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19447

> <plate>
PLATE 010

> <well>
B11

> <supplier_cmpd_name>
Batimastat

> <ctcr_id>
7338

> <supplier_cmpd_id>
T6011

> <smiles>
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO

> <pd_targets>
{MMP1,MMP2,MMP3,MMP9,MMP13,MMP14,FCER2,ADAM17,MMP7}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Fc epsilon receptors","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization",Disease,"Cytokine Signaling in Immune system","Nervous system devel
opment","Signaling by GPCR","RNA Polymerase II Transcription","Degradation of the extracellular matrix","Infectious disease","Signaling by Nuclear Receptors","Signaling by Interleukins","Axon guidance
","GPCR downstream signalling","Generic Transcription Pathway","Activation of Matrix Metalloproteinases","Leishmania infection","ESR-mediated signaling","Interleukin-4 and Interleukin-13 signaling","E
PH-Ephrin signaling","G alpha (q) signalling events","Transcriptional regulation by RUNX2","Interleukin-10 signaling","Leishmania parasite growth and survival","Extra-nuclear estrogen signaling","EPH-
ephrin mediated repulsion of cells","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infe
ction","EGFR Transactivation by Gastrin","CD163 mediating an anti-inflammatory response"}

> <broad_targets>
{ADAM28,ADAMTS5,MMP12,MMP16,MMP2,MMP8}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{batimastat,130370-60-4,130370604,BB-94,BB94,"Batimastat (BB-94)","Batimastat (BB94)",UNII-BK349F52C9,UNIIBK349F52C9,Batimastat(BB-94),Batimastat(BB94),CHEMBL279786,BK349F52C9,"130370-60-4 (free base)
","130370604 (free base)",MFCD00866533,"BB 94",SMR002530309,"Batimastat (USAN:INN:BAN)",1rm8,"Batimastat (USAN/INN)","BATIMASTAT; BB94",SCHEM,T6011,S7155,Batimastat}

> <pdid>
PD007159

> <targets>
{MMP}

> <classes>
{}

> <pubchem_cids>
{5362422}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 38  0  0  0  0            999 V2000
   13.8915   -4.4928    0.0000 H   0  3
   11.3915   -4.4928    0.0000 H   0  3
    8.8915   -4.4928    0.0000 Cl  0  5
    6.3915   -4.4928    0.0000 Cl  0  5
   -1.3496  -12.7382    0.0000 C   0  0
   -0.0469  -11.9945    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 N   0  0
   -1.3329   -9.7339    0.0000 C   0  0
   -1.3230   -8.2339    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
    1.2731   -8.2489    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 Cl  0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -6.4924   -0.7517    0.0000 Cl  0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 21  1  0
 28 29  2  0
 29 18  1  0
 23 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 13  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19448

> <plate>
PLATE 010

> <well>
B12

> <supplier_cmpd_name>
PD0166285

> <ctcr_id>
7599

> <supplier_cmpd_id>
T6931

> <smiles>
[H+].[H+].[Cl-].[Cl-].CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1

> <pd_targets>
{STK3,MINK1,PAK4,PDGFRB,SRC,PKMYT1,RET,TNK2,NTRK1,AURKB,PRKD3,FGFR1,EGFR,FGFR2,FGFR3,FGFR4,WEE1,IKBKE,STK17A,LCK,MAPK9,PRKACA,ALK,JAK2,PRKX,PTK2,ACVR1,PDGFRA,MAP4K5,MAP2K1,RPS6KA3,LRRK2,MAPK8,IGF1R,BT
K,MET,NTRK2,WEE2,NTRK3,MAPK14,MAP2K2,MAP4K4,TYRO3,HT1,SLC2A1,SYK,CSF1R,LTK,FLT3,MAP4K2,JAK3,FLT1,LMGT2,MST1R,PRKAA1,KDR,TAOK1,ABL1,FYN,MYT1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor",Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","STE protein kinase group","TK protein kinase group","Other protei
n kinase group","CAMK protein kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase group","SLC02 family of hexose and sugar alcohol transporters","STE protein kinas
e STE20 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Other protein kinase WEE family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Ack family",
"Tyrosine protein kinase Trk family","Other protein kinase AUR family","CAMK protein kinase PKD family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGFR family","CAMK protein kinase
 DAPK family","CMGC protein kinase MAPK family","AGC protein kinase PKA family","TKL protein kinase STKR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase Fak family","STE protein
 kinase STE7 family","AGC protein kinase RSK family","TKL protein kinase LRRK family","Tyrosine protein kinase InsR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Met family","T
yrosine protein kinase Axl family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Alk family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK1 family","Tyrosine protein
 kinase Abl family","STE protein kinase MST subfamily","STE protein kinase MSN subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 subfam
ily","TKL protein kinase STKR1","STE protein kinase KHS subfamily","AGC protein kinase RSK subfamily","Other protein kinase WEE1","CMGC protein kinase p38 subfamily","CAMK protein kinase AMPK subfamil
y","STE protein kinase TAO subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","SLC superfamily of solute carriers","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases
","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","SLC2 family of hexose and sugar alcohol transporters","
STE20 family","TK: Tyrosine kinase","Other protein kinases","Protein kinase D (PKD) family","Death-associated kinase (DAPK) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase A 
(PKA) family","TKL: Tyrosine kinase-like","STE7 family","RSK family","Class I transporters","CAMK-like (CAMKL) family","MST subfamily","MSN subfamily","PAKB subfamily","Receptor tyrosine kinases (RTKs
)","Non-receptor tyrosine kinases (nRTKs)","WEE family","Aurora kinase (Aur) family","IKK family","JNK subfamily","Receptor serine/threonine kinase (RSTK) family","KHS subfamily","RSK subfamily","Leuc
ine-rich repeat kinase (LRRK) family","p38 subfamily","AMPK subfamily","TAO subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Type XIV RTKs: RET","Ack family","Type VII R
TKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine ki
nase (LTK) receptor family","Janus kinase (JakA) family","Fak family","Type I receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Tec family","Type X RTKs: HGF (hepatocyte grow
th factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Cell Cycle",Metabolism,Disease,"Immune System","Gene expression (Transcription)","Signaling by Hippo","Cellular
 responses to stress","Nervous system development","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of lipids","Diseases of signal transducti
on by growth factor receptors and second messengers","Signaling by GPCR","Cell Cycle Checkpoints","Innate Immune System","Infectious disease","Signaling by Non-Receptor Tyrosine Kinases","Disorders of
 transmembrane transporters","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular Senescence","Axon guidance","PIP3 activates AKT signaling","Signaling by NTRKs","Mitotic 
G2-G2/M phases","M Phase","Sphingolipid metabolism","Signaling by FGFR in disease","GPCR downstream signalling","G2/M Checkpoints","Toll-like Receptor Cascades","HIV Infection","Mitotic G1 phase and G
1/S transition","Leishmania infection","Signaling by PDGFR in disease","Signaling by PTK6","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","SLC transporter disorders","Generic Tran
scription Pathway","Signaling by Insulin receptor","Signaling by Interleukins","Signaling by VEGF","Signaling by MST1","Oxidative Stress Induced Senescence","Signaling by ROBO receptors","Negative reg
ulation of the PI3K/AKT network","Signaling by NTRK1 (TRKA)","G2/M Transition","RET signaling","Mitotic Metaphase and Anaphase","Sphingolipid de novo biosynthesis","Signaling by FGFR1 in disease","G a
lpha (q) signalling events","G2/M DNA damage checkpoint","Toll Like Receptor 4 (TLR4) Cascade","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Leishmania parasite 
growth and survival","Parasite infection","Drug resistance of PDGFR mutants","PTK6 promotes HIF1A stabilization","IGF1R signaling cascade","Semaphorin interactions","Signaling by NTRK3 (TRKC)","Defect
ive SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Transcriptional Regulation by VENTX","Insulin receptor signalling cascade","Interleukin-2 family signaling","VEGF ligand-receptor interaction
s","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of RAC1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERKs","Cyclin A/B1/B2 associated events during G2/M 
transition","Mitotic Anaphase","FGFR1 mutant receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","MyD88-independent
 TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","Centrosome maturation","Cyclin D associated events in G1","Anti-inflammator
y response favouring Leishmania parasite infection","Leishmania phagocytosis","Imatinib-resistant PDGFR mutants","IRS-related events triggered by IGF1R","Sema4D in semaphorin signaling","Activation of
 TRKA receptors","Activated NTRK3 signals through PI3K","IRS-mediated signalling","Interleukin-15 signaling","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","VEGFR
2 mediated cell proliferation","Signalling to RAS","Prolonged ERK activation events","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin"
,"TRIF(TICAM1)-mediated TLR4 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Loss of proteins required for interpha
se microtubule organization from the centrosome","ADORA2B mediated anti-inflammatory cytokines production","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration",
"NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","p38MAPK events","ARMS-mediated ac
tivation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Frs2-
mediated activation","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{EGFR,FGFR1,PDGFRB,PKMYT1,SRC,WEE1}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{212391-63-4,212391634,"PD 166285","PD0166285 (dihydrochloride)",PD-166285,PD166285,"PD 166285 dihydrochloride",CHEMBL3545196,SCHEMBL15106017,DTXSID80432749,"PD 166285 2HCl",BCP22349,EX-A1369,EXA1369,
HY-13925A,HY13925A,AKOS024457798,BCP9001063,BCP0726000019,CS-0028592,CS0028592,FT-0673536,FT0673536,T6931,nan,PD0166285}

> <pdid>
PD049371

> <targets>
{""}

> <classes>
{}

> <pubchem_cids>
{9916391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    3.1755   -7.5613    0.0000 C   0  0
    1.7084   -7.2487    0.0000 N   0  0
    1.2445   -5.8214    0.0000 C   0  0
    2.2484   -4.7068    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2313   -8.8631    0.0000 C   0  0
   -4.2323   -9.9814    0.0000 C   0  0
   -5.7006   -9.6748    0.0000 C   0  0
   -3.9201  -10.9314    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -3.2772  -11.5074    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 N   0  0
   -2.8348  -14.2572    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19449

> <plate>
PLATE 010

> <well>
B13

> <supplier_cmpd_name>
Ilomastat

> <ctcr_id>
7550

> <supplier_cmpd_id>
T2743

> <smiles>
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO

> <pd_targets>
{MMP1,MMP2,ADAM12,MMP9,MMP8,MMP12,MMP16,MMP14,MMP13,ADAM17,ADAM9,MMP3,MMP15,MMP26,ADAM10,MMP17,MMP7,ADAMTS5,ADAMTS4}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Extracellular matrix organization","Gene expression (Transcription)",Disease,"Cytokine Signaling in Immune system","Nervous system devel
opment","Signaling by Receptor Tyrosine Kinases","Degradation of the extracellular matrix","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Signaling by Nuclear Receptors","
Diseases of metabolism","Signaling by Interleukins","Axon guidance","Signaling by EGFR","Activation of Matrix Metalloproteinases","Collagen degradation","Generic Transcription Pathway","Leishmania inf
ection","GPCR downstream signalling","ESR-mediated signaling","Diseases of glycosylation","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","Transcriptional regulation by RUNX2","Lei
shmania parasite growth and survival","G alpha (q) signalling events","Extra-nuclear estrogen signaling","Diseases associated with O-glycosylation of proteins","EPH-ephrin mediated repulsion of cells"
,"RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Defective B3GALTL causes Pe
ters-plus syndrome (PpS)","CD163 mediating an anti-inflammatory response","EGFR Transactivation by Gastrin"}

> <broad_targets>
{ACAN,ADAM28,MMP1,MMP12,MMP13,MMP14,MMP2,MMP3,MMP8,MMP9}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{Ilomastat,142880-36-2,142880362,Galardin,GM6001,"GM 6001",Illomastat,"CS 610",GM-6001,"Ilomastat (GM6001, Galardin)",UNII-I0403ML141,UNIII0403ML141,CHEMBL19611,MFCD03453614,I0403ML141,NCGC00163450-02
,NCGC0016345002,3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE,3(NHYDROXYCARBOXAMIDO)2ISOBUTYLPROPANOYLTRPMETHYLAMIDE,CS-610,CS610,G,T2743,S7157}

> <pdid>
PD008100

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{132519}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3532   -1.3071    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 N   0  0
   -1.3683   -6.1685    0.0000 C   0  0
    0.0711   -5.7465    0.0000 C   0  0
   -0.2829   -7.2039    0.0000 C   0  0
   -1.7220   -7.6262    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 23 34  1  0
 34 16  1  0
 34 35  2  0
 35 13  1  0
 11 36  1  0
 36 37  2  0
 37  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19450

> <plate>
PLATE 010

> <well>
B14

> <supplier_cmpd_name>
Adavosertib

> <ctcr_id>
4322

> <supplier_cmpd_id>
T2077

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2

> <pd_targets>
{MAP4K4,CDK5,WNK3,CLK4,TYRO3,JAK3,WEE2,JAK2,PLK1,PKMYT1,WEE1,TBK1,PRKCQ,IKBKE,ABL1,LCK,CSNK1A1,NEK2,TNK2,PRKD3,LRRK2,SYK,TAOK1,PTK2,PAK4,FYN,MAP4K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group","CK1 protein kinase group","CAM
K protein kinase group","TKL protein kinase group","STE protein kinase STE20 family","CMGC protein kinase CDK family","Other protein kinase Wnk family","CMGC protein kinase CLK family","Tyrosine prote
in kinase Axl family","Tyrosine protein kinase JakA family","Other protein kinase WEE family","Other protein kinase PLK family","Other protein kinase IKK family","AGC protein kinase PKC family","Tyros
ine protein kinase Abl family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Other protein kinase NEK family","Tyrosine protein kinase Ack family","CAMK protein kinase PKD fami
ly","TKL protein kinase LRRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Fak family","STE protein kinase MSN subfamily","CMGC protein kinase CDK5 subfamily","Other protein ki
nase WEE1","AGC protein kinase PKC delta subfamily","STE protein kinase TAO subfamily","STE protein kinase PAKB subfamily","Tyrosine protein kinase SrcA","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","Cyclin-dependent kinase (CDK) family","Other protein kinases","CLK 
family","TK: Tyrosine kinase","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","MSN subfamily","CDK5 subfamily","Wnk family","
Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family","Polo-like kinase (PLK) family","IKK family","Delta subfamily","NIMA (never in mitosis gene a)- related kinase (N
EK) family","Leucine-rich repeat kinase (LRRK) family","TAO subfamily","PAKB subfamily","KHS subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Janus kinase (JakA) family","Abl
 family","Src family","Ack family","Syk family","Fak family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small molecules","Immune System","Cell Cycle","Signal Transduction",Disease,Metabolism,"Developmental Biology"
,"Cellular responses to stress","RNA Polymerase II Transcription","Ion channel transport","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Innate Immune System","Signaling by GP
CR","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Non-Receptor Tyrosine Kinases","Nervous system developm
ent","Cellular Senescence","Generic Transcription Pathway","Stimuli-sensing channels","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","G2/M Checkpoints","To
ll-like Receptor Cascades","GPCR downstream signalling","Leishmania infection","HIV Infection","Signaling by WNT in cancer","Regulation of mitotic cell cycle","Sphingolipid metabolism","Signaling by P
TK6","M Phase","Axon guidance","Oxidative Stress Induced Senescence","Transcriptional Regulation by TP53","Interleukin-2 family signaling","G1 Phase","G2/M Transition","G2/M DNA damage checkpoint","To
ll Like Receptor 4 (TLR4) Cascade","G alpha (i) signalling events","Parasite infection","Host Interactions of HIV factors","Signaling by AMER1 mutants","APC/C-mediated degradation of cell cycle protei
ns","Sphingolipid de novo biosynthesis","PTK6 promotes HIF1A stabilization","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Signaling by ROBO receptors","Regulation of TP53
 Activity","Interleukin-15 signaling","Cyclin D associated events in G1","Centrosome maturation","Cyclin A/B1/B2 associated events during G2/M transition","Chk1/Chk2(Cds1) mediated inactivation of Cyc
lin B:Cdk1 complex","MyD88-independent TLR4 cascade","Visual phototransduction","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","Truncations of AMER1 destabil
ize the destruction complex","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Act
ivation of RAC1","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required for interphase microtubule organization from the centrosome","TRIF(TICAM1)-mediated TLR4 signaling","T
he phototransduction cascade","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","APC/C:Cdc20 mediated degradation of mitot
ic proteins","FCGR3A-mediated IL10 synthesis","Separation of Sister Chromatids","Nef and signal transduction","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsil
on",Inactivation,"recovery and regulation of the phototransduction cascade","Nef Mediated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell c
ycle checkpoint","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{WEE1}

> <broad_moa>
{"WEE1 kinase inhibitor"}

> <synonyms>
{MK-1775,MK1775,955365-80-7,955365807,Adavosertib,"MK 1775",AZD1775,"AZD 1775",AZD-1775,UNII-K2T6HJX3I3,UNIIK2T6HJX3I3,K2T6HJX3I3,8X7,"Adavosertib (USAN)",Kinome_2656,Kinome2656,Kinome-2656,"Kinome 26
56",cc-686,cc686,MLS006011025,GTPL7702,QCR-46,QCR46,SCHEMBL1504444,CHEMBL1976040,CHEBI:91414,DTXSID30241868,EX-A331,EXA331,C27H32N8,T2077,1494,S1525}

> <pdid>
PD003224

> <targets>
{Wee1}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{24856436}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19451

> <plate>
PLATE 010

> <well>
B15

> <supplier_cmpd_name>
Ginkgolide C

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2750

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","PAF receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    0.4297   -3.2479    0.0000 C   0  0
    1.2948   -3.7495    0.0000 C   0  0
    1.2916   -5.2495    0.0000 O   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    3.8990   -0.7504    0.0000 C   0  0
    3.9040    0.7496    0.0000 C   0  0
    5.2054    1.4954    0.0000 C   0  0
    6.5020    0.7412    0.0000 C   0  0
    6.4972   -0.7588    0.0000 C   0  0
    5.1957   -1.5046    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19452

> <plate>
PLATE 010

> <well>
B16

> <supplier_cmpd_name>
Warfarin

> <ctcr_id>
6328

> <supplier_cmpd_id>
T0815

> <smiles>
CC(=O)CC(c1ccccc1)C2=C(O)c3ccccc3OC2=O

> <pd_targets>
{ALB,PCSK7,CYP2C9,HSD17B10,AMPC,KDM4E,ALD,ALDH1A1,VKORC1,KMT2A,MEN1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Epigenetic regulator",Protease,"Cytochrome P450",Oxidoreductase,Hydrolase,Eraser,"Serine protease","Cytochrome P450 family 2","Lysine demethylase","Serine protease SB clan"
,"Cytochrome P450 family 2C","Jumonji domain-containing","Serine protease S8B subfamily","Cytochrome P450 2C9",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","1.-.-.- Oxidoreductases","SB: Serine (S) Peptidases","CYP2 family: drug metabolising subset","1.14.11.- Histone d
emethylases","S8: Subtilisin"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Metabolism of steroids","Phase I - Functionalization of c
ompounds","Branched-chain amino acid catabolism","Metabolism of fat-soluble vitamins","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Metabolis
m of vitamin K","Recycling of bile acids and salts",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{VKORC1}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{RESTW136,warfarin,Coumadin,81-81-2,81812,Coumafen,Coumafene,Prothromadin,Zoocoumarin,"Vampirinip II",Coumarins,Coumefene,Panwarfin,Warfarine,Brumolin,Dethmor,Dethnel,Kumader,Kypfarin,Maveran,Solfarin
,Kumadu,Rosex,Athrombine-K,AthrombineK,Frass-Ratron,FrassRatron,Mar-Frin,MarFrin,Rattentrae,T0815,T0815L,1500613,Prestw-1363,Warfarin,"Warfarin sodium",WARFARIN}

> <pdid>
PD001720

> <targets>
{}

> <classes>
{rodenticide,anticoagulant}

> <pubchem_cids>
{54678486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.1069   -3.7494    0.0000 C   0  0
    9.9690   -1.7479    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9992    0.0004    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 C   0  0
    3.9054    3.7508    0.0000 C   0  0
    2.6053    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19453

> <plate>
PLATE 010

> <well>
B17

> <supplier_cmpd_name>
Marimastat

> <ctcr_id>
4586

> <supplier_cmpd_id>
T6885

> <smiles>
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL3828531,BB2516;TA2516,SCHEMBL134999,HMS3741O17,BCP10998,BDBM50187450,AK174293,DB-064014,DB064014,FT-0700216,FT0700216,S7156,Marimastat}

> <pdid>

> <targets>
{MMP}

> <classes>
{}

> <pubchem_cids>
{21867770}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1992   -3.0009    0.0000 C   0  0
   -6.5000   -3.7494    0.0000 C   0  0
   -7.7978   -2.9972    0.0000 O   0  0
   -6.5031   -5.2494    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  2  0
 17  8  1  0
 17 18  1  0
 18 19  1  0
 19  5  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19454

> <plate>
PLATE 010

> <well>
B18

> <supplier_cmpd_name>
DMXAA

> <ctcr_id>
2799

> <supplier_cmpd_id>
T6273

> <smiles>
Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C

> <pd_targets>
{STING1,GLA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase}

> <pathway_chembl>
{"Other protein targets","Non-catalytic pattern recognition receptors","Other pattern recognition receptors"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Metabolism of lipids","Cytosolic sensors of pathogen-associated DNA","Sphingolipid metabolism","STING mediated induction of host immune responses","
Glycosphingolipid metabolism","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{DMXAA,Vadimezan,117570-53-3,117570533,"5,6-Mexaa","5,6Mexaa","5,6-Dimethylxantheonone-4-acetic Acid","5,6Dimethylxantheonone4acetic Acid","2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid","2(5,6dim
ethyl9oxo9Hxanthen4yl)acetic acid","DMXAA (Vadimezan)","5,6-Dimethylxanthenone-4-acetic acid","5,6Dimethylxanthenone4acetic acid",AS-1404,AS1404,ASA-404,ASA404,"Dimethyloxoxanthene acetic acid",N,T627
3,S1537,"DMXAA (ASA404)"}

> <pdid>
PD010981

> <targets>
{VDA,IFNAR,Influenza Virus,STING}

> <classes>
{Angiogenesis,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{123964}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
    1.0046   -1.7996    0.0000 C   0  0
    1.5228   -0.3920    0.0000 O   0  0
    1.9654   -2.9525    0.0000 C   0  0  1  0  0  0
    1.4483   -4.3615    0.0000 C   0  0
    2.4086   -5.5138    0.0000 C   0  0
   -0.0297   -4.6174    0.0000 C   0  0
    3.4442   -2.6964    0.0000 N   0  0
    3.9595   -1.2868    0.0000 C   0  0
    5.4378   -1.0275    0.0000 C   0  0
    5.9549    0.3805    0.0000 C   0  0
    7.4328    0.6367    0.0000 N   0  0
    8.3937   -0.5151    0.0000 C   0  0
    7.8766   -1.9231    0.0000 C   0  0
    6.3986   -2.1794    0.0000 C   0  0
    4.4067   -3.8481    0.0000 S   0  0
    5.8843   -3.5900    0.0000 O   0  0
    4.9222   -2.4394    0.0000 O   0  0
    3.8915   -5.2577    0.0000 C   0  0
    5.1895   -6.0094    0.0000 C   0  0
    5.1874   -7.5094    0.0000 C   0  0
    3.8874   -8.2577    0.0000 C   0  0
    2.5893   -7.5059    0.0000 C   0  0
    2.5914   -6.0059    0.0000 C   0  0
    3.8822   -9.7585    0.0000 O   0  0
    2.5811  -10.5049    0.0000 C   0  0
   -0.4745   -2.0543    0.0000 N   0  0
   -1.4348   -0.9020    0.0000 O   0  0
    7.6944   -4.5026    0.0000 Cl  0  0
  1  2  2  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19455

> <plate>
PLATE 010

> <well>
B19

> <supplier_cmpd_name>
CGS 27023A

> <ctcr_id>
12651

> <supplier_cmpd_id>
T3472

> <smiles>
C(=O)([C@@H](C(C)C)N(Cc1cnccc1)S(=O)(=O)c1ccc(cc1)OC)NO.Cl

> <pd_targets>
{MMP1,MMP25,MMP8,MMP9,MMP14,MMP13,MMP16,MMP2,MMP3,BMP1,MMP7,ADAM10,ADAM17,CA2,CA9,MMP12,LEF}

> <pathway_gtopdb>
{Enzyme,Protease,Lyase,"Metallo protease","Metallo protease MAM clan","Metallo protease MAE clan","Metallo protease M10A subfamily","Metallo protease M12A subfamily","Metallo protease M12B subfamily",
"Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Carbonic anhydrases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Immune System","Extracellular matrix organization","Developmental Biology","Gene expression (Transcription)","Signal Transduction",Disease,"Transport of small molecules","Cellular responses to exter
nal stimuli","Cytokine Signaling in Immune system","Degradation of the extracellular matrix","Nervous system development","RNA Polymerase II Transcription","Signaling by GPCR","Collagen formation","Si
gnaling by Nuclear Receptors","Infectious disease","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Signaling by Interleukins","Activation of Matrix Metalloproteinases","Axon guidance
","Generic Transcription Pathway","GPCR downstream signalling","Assembly of collagen fibrils and other multimeric structures","ESR-mediated signaling","Leishmania infection","Erythrocytes take up carb
on dioxide and release oxygen","Cellular response to hypoxia","Collagen degradation","Uptake and actions of bacterial toxins","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","Trans
criptional regulation by RUNX2","G alpha (q) signalling events","Anchoring fibril formation","Extra-nuclear estrogen signaling","Leishmania parasite growth and survival","Regulation of gene expression
 by Hypoxia-inducible Factor","Uptake and function of anthrax toxins","EPH-ephrin mediated repulsion of cells","RUNX2 regulates genes involved in cell migration","Gastrin-CREB signalling pathway via P
KC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","EGFR Transactivation by Gastrin","CD163 mediating an anti-inflammatory response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-BS0VY94Q43,UNIIBS0VY94Q43,"CGS-27023A HCl","CGS27023A HCl",BS0VY94Q43,cgs27023a,"161314-70-1 (free base)","161314701 (free base)",CHEMBL514138,"CGS 27023A",169799-04-6,169799046,161314-82-5,1613
14825,"MMI270B anhydrous","MMI-270B anhydrous","CGS-27023A anhydrous","CGS27023A anhydrous","CGS 27023A hydrochloride",SCHEMBL3158786,AKOS03,T3472}

> <pdid>
PD005077

> <targets>
{MMP}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{9888897}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 53 58  0  0  0  0            999 V2000
   -6.5083   -7.9565    0.0000 C   0  0
   -6.0031   -6.5441    0.0000 O   0  0
   -4.5267   -6.2744    0.0000 C   0  0
   -3.5558   -7.4177    0.0000 O   0  0
   -4.0213   -4.8612    0.0000 C   0  0
   -2.5449   -4.5914    0.0000 C   0  0
   -2.0400   -3.1800    0.0000 C   0  0
   -2.8600   -1.9900    0.0000 C   0  0
   -4.3595   -1.9495    0.0000 C   0  0
   -1.9800   -0.8500    0.0000 C   0  0
   -0.6100   -1.3400    0.0000 N   0  0
   -0.6600   -2.7800    0.0000 C   0  0
    1.1200   -3.3700    0.0000 C   0  0
    2.5400   -2.6900    0.0000 C   0  0
    2.9300   -1.3400    0.0000 N   0  0
    4.3400   -1.2900    0.0000 C   0  0
    5.0800    0.4500    0.0000 C   0  0
    4.2500    2.1200    0.0000 C   0  0
    2.9800    2.5400    0.0000 N   0  0
    2.9900    3.7900    0.0000 C   0  0
    1.1200    4.5400    0.0000 C   0  0
   -0.2300    3.7700    0.0000 C   0  0
   -0.6100    2.5000    0.0000 N   0  0
   -1.9300    2.4900    0.0000 C   0  0
   -2.9500    0.6200    0.0000 C   0  0
   -2.3600    3.7300    0.0000 C   0  0
   -3.4582    2.7083    0.0000 C   0  0
   -3.5700    4.2500    0.0000 C   0  0
   -4.7752    3.3524    0.0000 C   0  0
   -4.6004    1.8626    0.0000 O   0  0
   -6.1537    3.9458    0.0000 O   0  0
   -7.3568    3.0499    0.0000 C   0  0
   -3.7300    5.5500    0.0000 C   0  0
   -2.6900    6.3400    0.0000 C   0  0
   -1.4800    5.8300    0.0000 C   0  0
   -1.3100    4.5100    0.0000 C   0  0
   -5.1128    6.1382    0.0000 C   0  0
   -6.3112    5.2361    0.0000 O   0  0
   -5.2955    7.6279    0.0000 O   0  0
   -6.6758    8.2151    0.0000 C   0  0
    4.2800    4.2500    0.0000 C   0  0
    4.7465    5.6756    0.0000 C   0  0
    5.0800    3.0700    0.0000 C   0  0
    6.5744    2.9468    0.0000 C   0  0
    7.4301    4.1788    0.0000 C   0  0
    4.8300   -2.6100    0.0000 C   0  0
    6.2738   -3.0169    0.0000 C   0  0
    3.7100   -3.4900    0.0000 C   0  0
    3.7612   -4.9882    0.0000 C   0  0
    5.0854   -5.6946    0.0000 C   0  0
    5.1367   -7.1946    0.0000 C   0  0
    3.8638   -7.9881    0.0000 O   0  0
    6.4601   -7.9006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 10  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 22  1  0
 36 26  1  0
 33 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43 18  2  0
 43 44  1  0
 44 45  2  0
 16 46  1  0
 46 47  1  0
 46 48  2  0
 48 14  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19456

> <plate>
PLATE 010

> <well>
B20

> <supplier_cmpd_name>
Verteporfin

> <ctcr_id>
3718

> <supplier_cmpd_id>
T3112

> <smiles>
COC(=O)CCc1c(C)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)C6(C)C(C(=O)OC)C(=CC=C56)C(=O)OC)c(C)c4C=C)c(C)c3CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPD-MA-A1,BPDMAA1,LS-15435,LS15435,FT-0655751,FT0655751,S1786,Verteporfin}

> <pdid>

> <targets>
{Others,Apoptosis,Autophagy,YAP}

> <classes>
{Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{9896625}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
   -1.2969  -10.5958    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 19  8  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19457

> <plate>
PLATE 010

> <well>
B21

> <supplier_cmpd_name>
Ramelteon

> <ctcr_id>
4629

> <supplier_cmpd_id>
T1463

> <smiles>
CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12

> <pd_targets>
{MTNR1A,ABCB11,MTNR1B}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,Enzyme,"Family A G protein-coupled receptor","Primary active transporter",Protease,"Small molecule receptor (family A GPCR)","ATP-binding cassette","Cysteine protease"
,"Monoamine-derivative receptor (family A GPCR)","ABCB subfamily","Cysteine protease CA clan","Melatonin receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Melatonin receptors","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR downstream signalling","Metabolism of steroids","G alpha (i) signalling events","Bile acid and bile salt metabolism",
"Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist"}

> <synonyms>
{Ramelteon,196597-26-9,196597269,Rozerem,TAK-375,TAK375,"(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno-(5,4-b)furan-8-yl)ethyl)propionamide","(S)N(2(1,6,7,8tetrahydro2Hindeno(5,4b)furan8yl)ethyl)propionamide
",UNII-901AS54I69,UNII901AS54I69,"(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propionamide",CHEMBL1218,901AS54I69,N-(2-(,N(2(,T1463,S1259,1505817,RAMELTEON}

> <pdid>
PD000712

> <targets>
{Others}

> <classes>
{"melatonin receptor agonist","GPCR & G Protein"}

> <pubchem_cids>
{208902}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 12  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19458

> <plate>
PLATE 010

> <well>
B22

> <supplier_cmpd_name>
Vitamin D3

> <ctcr_id>
7879

> <supplier_cmpd_id>
T1135

> <smiles>
CC(C)CCCC(C)C1CCC2\C(=C\C=C\3/CC(O)CCC3=C)\CCC[C@]12C

> <pd_targets>
{MAPT,ALDH1A1,FTL,HSPD1,HSPE1,HPGD,CYP3A4,GROES,GROL,RORC,ALOX15,HSD17B10,GLRA1,VDR,CDC25A}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein","Transcription factor","Ion channel",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Protease,"Ligand-gated ion channel","Cytochrome P450 f
amily 3","Nuclear hormone receptor subfamily 1","Cysteine protease","Glycine receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear h
ormone receptor subfamily 1 group I","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group I member 1
",Phosphatase,"Protein Phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Ligand-gated ion channels","Prostaglandin synthases","CYP3 family","1F. Retinoic acid-related orp
hans",Lipoxygenases,"Glycine receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Vesicle-mediated transport","Gene expression (Transcription)","Metabolism of proteins","Transmission across Chemical Synapses","Biological oxidations","Membrane Traffick
ing","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal 
transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Branched-cha
in amino acid catabolism",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Transcription
al regulation by RUNX3","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of mare
sins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-lik
e SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Independent G1/S DNA damage checkpoint","p53-Independent DNA 
Damage Response","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A"}

> <broad_targets>
{VDR}

> <broad_moa>
{}

> <synonyms>
{RDK3279381000101,BRD-K32793810-001-01-5,BRDK32793810001015,S4063,"Vitamin D3"}

> <pdid>
PD001560

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   11.6975    0.7387    0.0000 O   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
   -7.7851    3.0136    0.0000 O   0  0
  -10.3884    1.5225    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 19 31  1  0
 31  2  1  0
 31 32  1  1
 17 33  1  6
 33 34  1  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 35  1  0
 42 43  1  6
 37 44  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19459

> <plate>
PLATE 010

> <well>
C3

> <supplier_cmpd_name>
Verbascoside

> <ctcr_id>
11602

> <supplier_cmpd_id>
T3375

> <smiles>
O([C@H]1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]1O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

> <pd_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,L3MBTL1,REP,PTGS2,POL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,Oxidoreductase,Hydrolase,"Protein Kinase","Methyl-lysine/arginine binding protein","AGC protein kinase group","MBT domain","AGC protein kinase 
PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Viral protein targets",Cyclooxygenase,"AGC: Containing PKA",PKG,"PKC families","Coronavirus (CoV
) proteins","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Signaling by GPCR","Generic Transcription Pat
hway","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Biosynthesis of DPA-de
rived SPMs","G alpha (i) signalling events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","Regulation of TP53
 Activity through Methylation","Replication of the SARS-CoV-2 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor","PKC inhibitor"}

> <synonyms>
{Acteoside,Verbascoside,61276-17-3,61276173,Kusaginin,Verbacoside,"TJC 160",UNII-3TGX09BD5B,UNII3TGX09BD5B,acetoside,"NSC 603831",3TGX09BD5B,Verbacoside;,Acteoside;,MFCD00221751,MLS002473233,SCHEMBL65
7970,CHEBI:9953,CHEMBL231853,CHEMBL444478,cid_5281800,cid5281800,cid-5281800,"cid 5281800",T3375}

> <pdid>
PD012066

> <targets>
{"Immunology & Inflammation related",p53,PARP1,PKC,Apoptosis,Bacterial,HSV}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Cytoskeletal Signaling,DNA Damage/DNA Repair,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{5281800}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
   -3.9597   -2.5668    0.0000 C   0  0
   -2.6587   -3.3134    0.0000 N   0  0
   -1.3618   -2.5589    0.0000 C   0  0  2  0  0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    2.3045    0.9727    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0  1  0  0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
   -2.6395    3.8685    0.0000 O   0  0
    0.0000   -1.9005    0.0000 C   0  0
    3.2622   -1.9005    0.0000 C   0  0
    3.2622   -1.0625    0.0000 N   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    0.0000 C   0  0
    2.3821   -1.8775    0.0000 O   0  0
   -2.6553   -4.8143    0.0000 C   0  0
   -1.3543   -5.5609    0.0000 O   0  0
   -3.9529   -5.5685    0.0000 C   0  0
   -3.9494   -7.0693    0.0000 C   0  0
   -5.2470   -7.8235    0.0000 C   0  0
   -5.3836   -9.3044    0.0000 C   0  0
   -6.8506   -9.6176    0.0000 O   0  0
   -7.6017   -8.3192    0.0000 C   0  0
   -6.5989   -7.2036    0.0000 C   0  0
    9.7549   -2.8743    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  6
 13 14  1  0
 14 10  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  9  1  0
 15 18  1  0
 11 19  1  1
 19 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
  6 26  1  1
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19460

> <plate>
PLATE 010

> <well>
C4

> <supplier_cmpd_name>
Nalfurafine hydrochloride

> <ctcr_id>
11206

> <supplier_cmpd_id>
T2388

> <smiles>
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7.Cl

> <pd_targets>
{OPRK1,OPRM1,MAPK11,MAPK12,MAPK13,MAPK14,MAPK1,OPRD1,MAPK3,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Kinase,"Peptide receptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Opioi
d receptor","CMGC protein kinase MAPK family","Orexin receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Opioid receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orexin receptors","Mitogen-activated protein kinases (MAP ki
nases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by GPCR","Innate Immune System","Generic Transcription Pathway","GPCR downstream s
ignalling","Toll-like Receptor Cascades","GPCR ligand binding","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like re
ceptors)","MECP2 regulates neuronal receptors and channels","Opioid Signalling","MyD88 cascade initiated on plasma membrane","Peptide ligand-binding receptors","G-protein activation","MAP kinase activ
ation","Orexin and neuropeptides FF and QRFP bind to their respective receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{"Nalfurafine hydrochloride","Nalfurafine HCl",152658-17-8,152658178,Remitch,"Nalfurafine (hydrochloride)",TRK-820,TRK820,UNII-25CC4N0P8J,UNII25CC4N0P8J,25CC4N0P8J,CHEMBL490665,MT-9938,MT9938,"AC 820"
,"Nalfurafine hydrochloride (USAN:JAN)",SCHEMBL19856501,DTXSID70426,T2388}

> <pdid>
PD051849

> <targets>
{"¦Ê-opioid receptor"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{6918287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19461

> <plate>
PLATE 010

> <well>
C5

> <supplier_cmpd_name>
Methyl salicylate

> <ctcr_id>
10899

> <supplier_cmpd_id>
T0399

> <smiles>
COC(=O)c1ccccc1O

> <pd_targets>
{LMNA,TSHR,TRPA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Transient receptor potential channel","
Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Transport of small molecules",Mitotic,"Infectious disease","Ion channel transport","M Phase","Leishmania infection","Stimuli-sensing channels","Mitotic Metaphase and Anaphase","
Leishmania parasite growth and survival","TRP channels","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated ant
i-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"methyl salicylate","Methyl 2-hydroxybenzoate","Methyl 2hydroxybenzoate",119-36-8,119368,"Wintergreen oil","Gaultheria oil","Betula oil","Teaberry oil","Sweet birch oil","OIL OF WINTERGREEN",Analgit,
"Spicewood Oil",2-Carbomethoxyphenol,2Carbomethoxyphenol,"2-Hydroxybenzoic acid methyl es","2Hydroxybenzoic acid methyl es",T0399,"Methyl salicylate"}

> <pdid>
PD013472

> <targets>
{TRPV1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4133}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3035   -8.2577    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   0  0
    1.2952   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0048    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    5.1879   -6.0122    0.0000 C   0  0
    5.1828   -7.5122    0.0000 C   0  0  1  0  0  0
    3.8812   -8.2578    0.0000 C   0  0  2  0  0  0
    2.5847   -7.5034    0.0000 C   0  0
    2.5898   -6.0034    0.0000 C   0  0
    2.5624   -8.9724    0.0000 C   0  0
    4.8556   -9.3726    0.0000 C   0  0
    4.3710  -10.7922    0.0000 C   0  0
    5.3581  -11.9217    0.0000 C   0  0
    6.8298  -11.6315    0.0000 C   0  0
    7.3143  -10.2120    0.0000 C   0  0
    6.3273   -9.0825    0.0000 C   0  0
    4.8735  -13.3412    0.0000 O   0  0
    6.4793   -8.2666    0.0000 C   0  0
    1.2943   -8.2572    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  1
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 18 30  1  6
  1 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19462

> <plate>
PLATE 010

> <well>
C6

> <supplier_cmpd_name>
Alvimopan

> <ctcr_id>
11030

> <supplier_cmpd_id>
T1242

> <smiles>
C(=O)(CNC(=O)[C@@H](Cc1ccccc1)CN1C[C@@H]([C@](CC1)(C)c1cc(ccc1)O)C)O

> <pd_targets>
{OPRK1,OPRM1,OPRD1,KCNE1,KCNQ1,CACNA1C}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","Short pept
ide receptor (family A GPCR)","Voltage-gated potassium channel","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Opioid receptors","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Signaling by GPCR","Nervous system development","Generic Transcription Pathway","GPC
R downstream signalling","GPCR ligand binding","Axon guidance","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite 
out-growth","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Peptide ligand-binding receptors","NCAM1 interactions","G-protein activation"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{Alvimopan,156053-89-3,156053893,"Alvimopan anhydrous","Adl 8-2698","Adl 82698",Entereg,LY246736,UNII-Q153V49P3Z,UNIIQ153V49P3Z,Q153V49P3Z,"LY-246736 dihydrate","LY246736 dihydrate",C25H32N2O4,"LY 246
736","anhydrous alvimopan","Alvimopan (INN)",ADL-8-2698,ADL82698,trans-3,trans3,"4-dimethyl-4-(3-hydroxyphenyl) piperidi","4dimethyl4(3hydroxyphenyl) piperidi",T1242}

> <pdid>
PD009306

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{5488548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -3.8911    9.7534    0.0000 O   0  0
   -2.5892   10.5001    0.0000 C   0  0
   -2.5840   12.0001    0.0000 F   0  0
   -1.2925    9.7460    0.0000 F   0  0
   -1.2877   11.2458    0.0000 F   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -1.3003    3.7520    0.0000 C   0  0
   -1.2986    5.2521    0.0000 C   0  0
   -2.1641    5.7530    0.0000 Cl  0  0
    0.0012    6.0007    0.0000 C   0  0
    1.2994    5.2494    0.0000 C   0  0
    1.2979    3.7494    0.0000 C   0  0
   -0.0020    3.0007    0.0000 N   0  0
    2.6000    5.9984    0.0000 C   0  0
    2.6025    7.4984    0.0000 F   0  0
    3.8980    5.2467    0.0000 F   0  0
    3.9001    6.7465    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19463

> <plate>
PLATE 010

> <well>
C7

> <supplier_cmpd_name>
RQ00203078

> <ctcr_id>
12652

> <supplier_cmpd_id>
T2007

> <smiles>
OC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1c(Cl)cc(cn1)C(F)(F)F

> <pd_targets>
{TRPM8}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPM8}

> <broad_moa>
{"transient receptor potential channel antagonist"}

> <synonyms>
{RQ-00203078,RQ00203078,1254205-52-1,1254205521,CHEMBL3353597,"RQ 00203078",SCHEMBL118292,EX-A626,EXA626,AMY10825,BCP15833,BDBM50036517,MFCD29049510,AKOS025147357,ZINC113159413,CS-4920,CS4920,NCGC0038
7486-01,NCGC0038748601,AK547158,BS-15076,BS15076,HY-18662,HY18662,B5872,FT-0700145,FT0700145,J-690103,J690103,RQ-00203,RQ00203,T2007}

> <pdid>
PD012426

> <targets>
{TRPM8}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{49783953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  1  0            999 V2000
   -2.6395    3.8685    0.0000 O   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 O   0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3821   -1.8775    0.0000 O   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 14 15  2  0
 15  5  1  0
 15 11  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 20 11  1  0
 20 21  1  1
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19464

> <plate>
PLATE 010

> <well>
C8

> <supplier_cmpd_name>
Naltrexone hydrochloride

> <ctcr_id>
5424

> <supplier_cmpd_id>
T0963

> <smiles>
Oc1ccc2C[C@H]3N(CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6

> <pd_targets>
{CHRNA7,OPRK1,OPRM1,OPRD1,CHRNA4,TGR,CYP2D6,SIGMAR1}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Ligand-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450","Nicotinic acetylcholine receptor","Peptide receptor (family A GPCR)","Cyto
chrome P450 family 2","Nicotinic acetylcholine receptor alpha subunit","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Opioid receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","Nicotinic acetylcholine receptors","Opioid receptors","CYP2 family: drug metabolising sub
set"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Signal Transduction",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidatio
ns","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR downstream signalling","GPCR ligand binding","Phase I - Functionalization of compounds","Ace
tylcholine binding and downstream events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","P
ostsynaptic nicotinic acetylcholine receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Peptide ligand-binding receptors",Xenobiotics,"Highly calcium permeable postsynapt
ic nicotinic acetylcholine receptors","G-protein activation","CYP2E1 reactions"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1,SIGMAR1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{Spectrum_001645,Spectrum001645,Spectrum-001645,"Spectrum 001645",Spectrum2_001547,Spectrum2001547,Spectrum2-001547,"Spectrum2 001547",Spectrum3_001587,Spectrum3001587,Spectrum3-001587,"Spectrum3 0015
87",Spectrum4_000639,Spectrum4000639,Spectrum4-000639,"Spectrum4 000639",Spectrum5_000976,Spectrum5000976,Spectrum5-000976,"Spectrum5 000976",BSPBio_003154,BSPBio003154,BSPBio-003154,"BSPBio 003154",K
BioGR_001258,KBioGR001258,KBioGR-001258,"KBioGR 001258",KBioSS_002125,KBioSS002125,KBioSS-002125,"KBioSS 002125",DivK1c_000547,DivK1c000547,DivK1c-000547,"DivK1c 000547",SPECTRUM1503262,SPBio_001394,S
PBio001394,SPBio-001394,"SPBio 001394",SCHEMBL13050619,CHEBI:91813,HMS501L09,KBio1_000547,KBio1000547,KBio1-000547,"KBio1 000547",KBio2_00,KBio200,KBio2-00,"KBio2 00",1503262,"NALTREXONE HYDROCHLORIDE
"}

> <pdid>
PD010071

> <targets>
{}

> <classes>
{"morphine antagonist"}

> <pubchem_cids>
{5702239}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 N   0  0
  -11.7517    0.8631    0.0000 C   0  0
  -12.7554    1.9778    0.0000 C   0  0
  -12.0054    3.2768    0.0000 N   0  0
  -10.5381    2.9650    0.0000 C   0  0
   -7.8029    2.9894    0.0000 C   0  0
   -9.1023    3.7390    0.0000 C   0  0
   -9.1028    5.2390    0.0000 C   0  0
   -7.8041    5.9895    0.0000 C   0  0
   -6.5048    5.2400    0.0000 C   0  0
   -6.5042    3.7400    0.0000 C   0  0
   -7.8016    7.4904    0.0000 O   0  0
   -6.5017    8.2390    0.0000 C   0  0
    5.0973    2.6178    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19465

> <plate>
PLATE 010

> <well>
C9

> <supplier_cmpd_name>
SKF-96365 hydrochloride

> <ctcr_id>
11511

> <supplier_cmpd_id>
T2170

> <smiles>
COc1ccc(cc1)CCCOC(Cn1ccnc1)c1ccc(cc1)OC.Cl

> <pd_targets>
{ALDH1A1,TRPC6,CYP3A4,CYP2C9,FTL,MAPT,TRPC7,PKD2,TRPC5,TRPC1,TRPV2,TRPC4,TRPC3,KMT2A,MEN1,RORC,MAPK1,TP53,CYP1A2,TSHR,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein",Oxidoreductase,"Voltage-gated ion channel","Cytochrome P450","Transient receptor potential channel","Cytochrome P450 family 3","C
ytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytochrome P450 2C9","Epigenetic regulator","Transcription factor","Membrane receptor",Reader,"N
uclear receptor",Kinase,"Family A G protein-coupled receptor",Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1","Peptide receptor (family A GPCR)"
,"Metallo protease","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1A","Glycohormone receptor","Metallo protease MAE clan","Nuclear hormone receptor
 subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1A1","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Cytochrome P450","Transient Receptor Potential channels","CYP3 family","CYP2 family: drug metabolising subset",Receptors,"Nuclear hormone receptor
s","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Glycoprotein hormone receptors","Mitogen-acti
vated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Vesicle-mediated transport","Neuronal System","Organelle biogenesis and maintenance","Transport of small molecules","Biological oxidations","Nervous system develop
ment","Metabolism of lipids","Membrane Trafficking","Transmission across Chemical Synapses","Cilium Assembly","Ion channel transport","Phase I - Functionalization of compounds","Axon guidance","Biosyn
thesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Cargo trafficking to the periciliary membr
ane","Stimuli-sensing channels","Ethanol oxidation","Netrin-1 signaling","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Activa
tion of NMDA receptors and postsynaptic events","VxPx cargo-targeting to cilium","TRP channels","Role of second messengers in netrin-1 signaling","Biosynthesis of maresins",Xenobiotics,"Post NMDA rece
ptor activation events","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"RNA Pol
ymerase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Infectious disease","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Toll-like Receptor Cascades"
,"G1/S DNA Damage Checkpoints","Leishmania infection","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5)
 Cascade","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 casca
de initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","MAP kinase activation","Stabilization of p53","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiqu
itin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4,PKD2,TRPC1,TRPC3,TRPC4,TRPC5,TRPV2}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"KF96365 HYDROCHLORID",130495-35-1,130495351,"SKF-96365 hydrochloride","SKF96365 hydrochloride",SKF-96365,SKF96365,"SKF 96365 HYDROCHLORIDE","SK&F 96365","SKF-96365 (hydrochloride)","SKF96365 (hydroc
hloride)","SKF-96365 HCl","SKF96365 HCl",MFCD00236407,"130495-35-1 (HCl)","130495351 (HCl)",SK&F-96365,SK&F96365,SR-01000597888,SR01000597888,SKF96365.HCl,S,T2170}

> <pdid>
PD047051

> <targets>
{TRP,Apoptosis,Autophagy,CRAC Channel,Potassium Channel,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Apoptosis,Autophagy,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{104955}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    7.6891   -2.0037    0.0000 Cl  0  0
    3.8933   -3.7547    0.0000 C   0  0
    2.5952   -3.0030    0.0000 N   0  0
    2.5977   -1.5021    0.0000 C   0  0  2  0  0  0
    3.8983   -0.7531    0.0000 C   0  0
    3.9008    0.7478    0.0000 N   0  0
    5.1139    1.6081    0.0000 C   0  0
    4.6498    3.0345    0.0000 C   0  0
    3.1498    3.0339    0.0000 C   0  0  2  0  0  0
    2.2677    4.2471    0.0000 O   0  0
    2.6869    1.6071    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2947   -3.7520    0.0000 C   0  0
   -0.0033   -3.0003    0.0000 O   0  0
    1.2922   -5.2528    0.0000 C   0  0
   -0.0083   -6.0019    0.0000 C   0  0
   -0.0130   -7.5019    0.0000 C   0  0
   -1.3143   -8.2480    0.0000 C   0  0
   -2.6111   -7.4940    0.0000 C   0  0
   -2.6065   -5.9940    0.0000 C   0  0
   -1.3051   -5.2480    0.0000 C   0  0
    2.5909   -6.0050    0.0000 C   0  0
    2.5910   -7.5051    0.0000 C   0  0
    3.8901   -8.2550    0.0000 C   0  0
    5.1891   -7.5050    0.0000 C   0  0
    5.1891   -6.0050    0.0000 C   0  0
    3.8900   -5.2550    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19466

> <plate>
PLATE 010

> <well>
C10

> <supplier_cmpd_name>
Asimadoline hydrochloride

> <ctcr_id>
12653

> <supplier_cmpd_id>
T4691

> <smiles>
Cl.CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4

> <pd_targets>
{OPRK1,OPRM1,OPRD1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by GPCR","Generic Transcription Pathway","GPCR downstream signalling","GPCR ligand binding","Trans
criptional Regulation by MECP2","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Peptide ligand-binding rec
eptors","G-protein activation"}

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{"ASIMADOLINE HYDROCHLORIDE",UNII-OVM35SB81P,UNIIOVM35SB81P,185951-07-9,185951079,"Asimadoline HCl",OVM35SB81P,"185951-07-9 (Asimadoline HCl)","185951079 (Asimadoline HCl)",EMD-61753,EMD61753,"Asimado
line Hydrochlorine",CHEMBL540342,SCHEMBL1179586,DTXSID00171820,"Asimadoline hydrochloride",>,T4691}

> <pdid>
PD008651

> <targets>
{"¦Ê-opioid receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9846614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -1.3199    9.7482    0.0000 C   0  0
   -2.6228   10.4916    0.0000 C   0  0
   -3.9180    9.7351    0.0000 C   0  0
   -3.9104    8.2351    0.0000 O   0  0
   -2.6076    7.4917    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19467

> <plate>
PLATE 010

> <well>
C11

> <supplier_cmpd_name>
PF-4840154

> <ctcr_id>
12654

> <supplier_cmpd_id>
T4385

> <smiles>
CC(C)CNc2nc(ncc2C(=O)NCc1ccccc1)N3CCN(CC3)CC4CCCOC4

> <pd_targets>
{TRPA1,KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Transport of small molecules","Muscle contraction","Ion channel transport","Cardiac conduction","Stimuli-sensing channels","Phase 3 - rapid repolarisation","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F484015,PF-4840154,PF4840154,1332708-14-1,1332708141,CHEMBL1818218,"PF 4840154",GTPL6309,SCHEMBL17185544,BCP16672,EX-A2412,EXA2412,BDBM50350947,CS-5066,CS5066,HY-18779,HY18779,Q7119050,T4385}

> <pdid>
PD049739

> <targets>
{rTRPA1,hTRPA1,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{53380803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4003    1.4841    0.0000 C   0  0  1  0  0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.3516    0.8585    0.0000 C   0  0
  -15.3553    1.9733    0.0000 C   0  0
  -14.6054    3.2723    0.0000 S   0  0
  -13.1381    2.9604    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 N   0  0
   -5.1983   -1.5058    0.0000 C   0  0
   -2.6005   -1.5054    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19468

> <plate>
PLATE 010

> <well>
C12

> <supplier_cmpd_name>
PZM21

> <ctcr_id>
12655

> <supplier_cmpd_id>
T4386

> <smiles>
Oc1ccc(cc1)C[C@@H](CNC(=O)N[C@@H](C)Cc2ccsc2)N(C)C

> <pd_targets>
{OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PZM21,1997387-43-5,1997387435,PZM-21,CHEMBL4467777,"1997387-43-5 (free base)","1997387435 (free base)",GTPL9286,SCHEMBL18374504,BCP29120,EX-A2811,EXA2811,BDBM50518036,AKOS032960492,ZINC642814910,ACN-
053854,ACN053854,CS-6424,CS6424,DB14030,SB40409,AC-31713,AC31713,HY-101386,HY101386,J3.662.604F,"(S,S)-21 (PMID: 27533032)","(S,S)21 (PMID: 27533032)",Q263,T4386}

> <pdid>
PD046947

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{121596705}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
  5 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19469

> <plate>
PLATE 010

> <well>
C13

> <supplier_cmpd_name>
Cardamonin

> <ctcr_id>
11884

> <supplier_cmpd_id>
T2994

> <smiles>
COc1cc(cc(c1C(=O)/C=C/c1ccccc1)O)O

> <pd_targets>
{NPSR1,RORC,TGR,MAPT,KMT2A,MEN1,KCNA3}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Reader,"Voltage-gated ion cha
nnel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1",Bromodomain,"Potassium channels","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F"
,"Voltage-gated potassium channel","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Neuropeptide S receptor","1F. Retinoic acid-related orphans","Potassium channels","Vol
tage-gated potassium channels"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Potassium Channels","Leishmania infection",
"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Voltage gated Potassium channels","Leishmania parasite growth and survival","Transcriptional regulati
on by RUNX3","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA
 receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cardamonin,19309-14-9,19309149,CARDAMOMIN,"Alpinetin chalcone",Dihydroxymethoxychalcone,18956-16-6,18956166,"2',4'-dihydroxy-6'-methoxychalcone","2',4'dihydroxy6'methoxychalcone",UNII-H8KP1OJ8JX,UNII
H8KP1OJ8JX,"1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one","1(2,4dihydroxy6methoxyphenyl)3phenylprop2en1one",2-Propen-1-one,2Propen1one,1-(2,1(2,4-dihydroxy-6-metho,4dihydroxy6metho,T2994}

> <pdid>
PD017240

> <targets>
{hTRPA1 cation channel,Aryl Hydrocarbon Receptor,NOD-like Receptor (NLR)}

> <classes>
{Membrane transporter/Ion channel,Immunology/Inflammation}

> <pubchem_cids>
{641785}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    6.3982    0.3704    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.9000   -0.7546    0.0000 C   0  0
   -5.1995   -1.5038    0.0000 C   0  0
   -6.4981   -0.7530    0.0000 N   0  0
   -6.4972    0.7470    0.0000 C   0  0
   -5.1977    1.4962    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19470

> <plate>
PLATE 010

> <well>
C14

> <supplier_cmpd_name>
AR-M 1000390 hydrochloride

> <ctcr_id>
12656

> <supplier_cmpd_id>
T4236

> <smiles>
Cl.CCN(CC)C(=O)c1ccc(cc1)\C(=C2/CCNCC2)c3ccccc3

> <pd_targets>
{OPRM1,OPRD1,OPRK1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","G alp
ha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Opioid Signalling","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and ch
annels","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RM 1000390 HYDROCHLORID",209808-47-9,209808479,"AR-M 1000390 hydrochloride","ARM 1000390 hydrochloride",ARM-390HCl,ARM390HCl,"AR-M 1000390 (hydrochloride)","ARM 1000390 (hydrochloride)","N,N-Diethyl
-4-(phenyl(piperidin-4-ylidene)methyl)benzamide hydrochloride","N,NDiethyl4(phenyl(piperidin4ylidene)methyl)benzamide hydrochloride","AR-M1000390 HCl","ARM1000390 HCl","ARM1000390 Hydrochloride","2098
08-47-9 (HCl)","209808479 (HCl)",AR,T4236}

> <pdid>
PD050536

> <targets>
{¦Ä-opioid receptor,Opioid Receptor}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{76848958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    7.7891    1.5185    0.0000 S   0  0
    9.0912    0.7738    0.0000 O   0  0
    7.7834    3.0185    0.0000 O   0  0
    9.0852    2.2736    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
  1 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19471

> <plate>
PLATE 010

> <well>
C15

> <supplier_cmpd_name>
ML329

> <ctcr_id>
12657

> <supplier_cmpd_id>
T4028

> <smiles>
c1(ccc(cc1)NC1=CC(=O)c2ccccc2C1=O)S(=O)(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML329,19992-50-8,19992508,"4-((1,4-dioxonaphthalen-2-yl)amino)benzenesulfonamide","4((1,4dioxonaphthalen2yl)amino)benzenesulfonamide",ML-329,"4-((1,4-dioxo-2-naphthalenyl)amino)benzenesulfonamide","4
((1,4dioxo2naphthalenyl)amino)benzenesulfonamide",KUC111774N,"4-((1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)benzenesulfonamide","4((1,4dioxo1,4dihydronaphthalen2yl)amino)benzenesulfonamide",MLS004556
029,CHEMBL3182129,SCHEMBL,T4028}

> <pdid>
PD015846

> <targets>
{TRPM-1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{12387471}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.9619    2.4739    0.0000 C   0  0
   -6.4015    2.0523    0.0000 C   0  0
   -6.7561    0.5949    0.0000 N   0  0
   -8.1956    0.1701    0.0000 C   0  0
   -8.5484   -1.2886    0.0000 C   0  0
   -9.9865   -1.7153    0.0000 C   0  0
  -10.3362   -3.1739    0.0000 C   0  0
   -9.2477   -4.2061    0.0000 C   0  0
   -9.5974   -5.6648    0.0000 Cl  0  0
   -7.8097   -3.7796    0.0000 C   0  0
   -7.4600   -2.3209    0.0000 C   0  0
   -5.6713   -0.4410    0.0000 C   0  0
   -4.2318   -0.0195    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 12 21  1  0
 21 22  1  0
 22  9  1  0
  8 23  1  0
 23  4  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19472

> <plate>
PLATE 010

> <well>
C16

> <supplier_cmpd_name>
SR17018

> <ctcr_id>
12658

> <supplier_cmpd_id>
T4407

> <smiles>
Clc3cc4NC(=O)N(C2CCN(Cc1ccc(Cl)cc1)CC2)c4cc3Cl

> <pd_targets>
{OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR17018,2134602-45-0,2134602450,SR-17018,CHEMBL4452384,SCHEMBL19358790,BCP29030,EX-A1860,EXA1860,BDBM50518035,"SR 17018",HY-111454,HY111454,CS-0040938,CS0040938,"SR-17018; SR 17018","SR17018; SR 1701
8",A16902,ClC1=CC=C(CN2CCC(CC2)N2C(NC3=C2C=C(C(=C3)Cl)Cl)=O)C=C1,T4407}

> <pdid>
PD085568

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Neuroscience,"GPCR/G Protein",Endocrinology/Hormones}

> <pubchem_cids>
{130431397}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19473

> <plate>
PLATE 010

> <well>
C17

> <supplier_cmpd_name>
Nonivamide

> <ctcr_id>
3619

> <supplier_cmpd_id>
T1321

> <smiles>
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1

> <pd_targets>
{HPGD,TRPV1,TRPV2,TRPV4,FTL,CYP2D6,BLM,CYP3A4,CYP2C9,ALOX15,CHRM1,CYP2C19,NFO,ALDH1A1,PMP22,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,"Transient receptor potent
ial channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochr
ome P450 family 2C","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 
1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Prostaglandin synthases","CYP2 family: drug metabolising subset","
CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","DNA Repair","Signal Transduction","Developmental Biology","Transport of small molecules","Metabolism of lipids","Membrane Trafficking","Biological oxidations"
,"DNA Double-Strand Break Repair","Signaling by GPCR","Nervous system development","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budd
ing","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Stimuli-sensing channels","Biosynthes
is of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis
 of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","TRP channels","Biosynthesis of D-series resolvins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthe
sis of maresins","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand ex
change"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{NONIVAMIDE,N-Vanillylnonanamide,NVanillylnonanamide,2444-46-4,2444464,Pseudocapsaicin,"Pelargonic acid vanillylamide",N-Vanillylnonamide,NVanillylnonamide,N-Vanillylpelargonamide,NVanillylpelargonami
de,N-(4-Hydroxy-3-methoxybenzyl)nonanamide,N(4Hydroxy3methoxybenzyl)nonanamide,"Nonanoic acid vanillylamide","N-Nonanoyl vanillylamide","NNonanoyl vanillylamide",T1321,2300192,Nonivamide,DESMETHYLDIHY
DROCAPSAICIN}

> <pdid>
PD000165

> <targets>
{}

> <classes>
{"analgesic (topical)","depletes Substance P"}

> <pubchem_cids>
{2998}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19474

> <plate>
PLATE 010

> <well>
C18

> <supplier_cmpd_name>
L-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
T1407

> <smiles>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

> <pd_targets>
{TRPA1,TRPM8,CACNA1C,TRPV3,OPRK1,CACNA1A,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Voltage-gated calcium channel","Peptide receptor (family A 
GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","Voltage-gated calcium channels","Opioid receptors"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Ion channel transport","Nervous system development","RNA Polymerase II Transcription","Stimuli-sensing channe
ls","Axon guidance","Generic Transcription Pathway","TRP channels","NCAM signaling for neurite out-growth","Transcriptional Regulation by MECP2","NCAM1 interactions","MECP2 regulates neuronal receptor
s and channels"}

> <broad_targets>
{OPRK1,TRPA1,TRPM8,TRPV3}

> <broad_moa>
{}

> <synonyms>
{ENTHOL(,l-Menthol,lMenthol,(-)-menthol,()menthol,2216-51-5,2216515,Levomenthol,l-(-)-Menthol,l()Menthol,Menthacamphor,Menthomenthol,"Peppermint camphor","(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",
"(1R,2S,5R)2Isopropyl5methylcyclohexanol","U.S.P. Menthol",Levomentholum,"(1r,2s,5r)-(-)-menthol","(1r,2s,5r)()menthol","Menthol racemic",Hexahydrothymol,T1407,T2979,1503134,L-Menthol,DL-Menthol,MENTH
OL(-)}

> <pdid>
PD001064

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{analgesic (topical),antipruritic agent,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19475

> <plate>
PLATE 010

> <well>
C19

> <supplier_cmpd_name>
Zucapsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
T1109

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1548942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  0  0            999 V2000
   12.7943   -3.0140    0.0000 H   0  3
   10.2943   -3.0140    0.0000 Cl  0  5
    6.4876   -5.2643    0.0000 C   0  0
    6.4912   -3.7643    0.0000 N   0  0
    7.7922   -3.0178    0.0000 C   0  0
    5.1937   -3.0100    0.0000 C   0  0
    4.3263   -3.5077    0.0000 O   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9012    0.7447    0.0000 C   0  0
    2.6029    1.4977    0.0000 N   0  0
    1.3008    0.7531    0.0000 C   0  0
    0.0049    1.5084    0.0000 C   0  0
    0.0110    3.0084    0.0000 C   0  0
   -1.2731    2.2332    0.0000 O   0  0
    1.3132    3.7531    0.0000 C   0  0
    2.6091    2.9977    0.0000 C   0  0
    0.0519    4.4885    0.0000 C   0  0
    1.3711    5.2023    0.0000 C   0  0
    1.4125    6.7018    0.0000 C   0  0
    0.1347    7.4873    0.0000 C   0  0
    0.1761    8.9868    0.0000 Cl  0  0
   -1.1846    6.7735    0.0000 C   0  0
   -1.2259    5.2740    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7960   -1.5158    0.0000 C   0  0
    9.0971   -0.7693    0.0000 C   0  0
    9.1011    0.7307    0.0000 C   0  0
    7.8041    1.4842    0.0000 C   0  0
    6.5030    0.7377    0.0000 C   0  0
    3.8959   -2.2567    0.0000 C   0  0
    3.8926   -3.7567    0.0000 C   0  0
    2.5919   -4.5039    0.0000 C   0  0
    1.2945   -3.7510    0.0000 C   0  0
    1.2978   -2.2510    0.0000 C   0  0
    2.5985   -1.5039    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  8 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19476

> <plate>
PLATE 010

> <well>
C20

> <supplier_cmpd_name>
Loperamide hydrochloride

> <ctcr_id>
1861

> <supplier_cmpd_id>
T0209

> <smiles>
[H+].[Cl-].CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4

> <pd_targets>
{TSHR,THPO,ADRA1B,ABCB11,CES2,KMT2A,MEN1,HTT,ALOX15,CYP2D6,ALOX12,CHRM1,ADRA1A,OPRD1,CALM,CYP3A4,OPRM1,SLC22A1,TEK,LMNA,REP,OPRK1,CYP1A2,CACNA1C,SCN1A,SCN2A,SCN3A,RORC,TP53,FTL,PMP22,BLM,NPSR1,NFO,GMN
N,ADRB2,DRD3,MTOR,SIGMAR1,SCN5A,HTR2B,KCNH2,SLC6A4,HRH2,ABCB1,POMC,CALM1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel","Transcription factor","Family A G protein-coupled receptor","Primary active
 transporter",Hydrolase,Reader,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Kinase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Peptide receptor (family A GPCR)","Smal
l molecule receptor (family A GPCR)","ATP-binding cassette",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 fam
ily 1","Voltage-gated calcium channel","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Potassium channels","Glycohormone receptor","Monoamine receptor","ABCB subfamily","Cytochr
ome P450 family 2D","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","TK protein kinase group","Cytochrome P450 family 1A","
Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Voltage-gated potassium channel","SLC06 neurotransmitter transporter family","Adrenergic receptor","Cytochrome P450 2D6",
"Acetylcholine receptor","Opioid receptor","Cytochrome P450 3A4","Tyrosine protein kinase Tie family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide recept
or","Dopamine receptor","Atypical protein kinase PIKK family","Serotonin receptor","Histamine receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Ion channels","G protein-coupled receptors","ATP-binding cassette transporter family","Eicosanoid turnover","Cytochrome P450","SLC superfamily 
of solute carriers","Catalytic receptors","Anti-infective targets","Voltage-gated ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Sigma receptors","Glycoprotein hormone receptors",Ad
renoceptors,"ABCB subfamily",Lipoxygenases,"CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Opioid receptors","CYP3 family","SLC22 family of organic cation and anion tra
nsporters","Receptor kinases","Viral protein targets","CYP1 family","Voltage-gated calcium channels","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Dopamine receptors",Atypical,"Voltag
e-gated sodium channels","5-Hydroxytryptamine receptors","Potassium channels","SLC6 neurotransmitter transporter family","Histamine receptors","Organic cation transporters (OCT)","TK: Tyrosine kinase"
,"Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","F
RAP subfamily","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,Hemostasis,"Signal Transduction",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Developmental Biology","Vesicle-mediated transport","DNA Repair","Mu
scle contraction","Neuronal System","Infectious disease","Platelet activation","signaling and aggregation","Signaling by GPCR","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcr
iption","SLC-mediated transmembrane transport","MAPK family signaling cascades",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Membrane Trafficking","DNA Double-Strand Break Repair","C
ardiac conduction","Transmission across Chemical Synapses","Abacavir transport and metabolism","Leishmania infection","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Metabolism of stero
ids","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transport of bile salts and or
ganic acids","metal ions and amine compounds","MAPK1/MAPK3 signaling","M Phase","SARS-CoV Infections","Axon guidance","G1/S DNA Damage Checkpoints","trans-Golgi Network Vesicle Budding","EGR2 and SOX1
0-mediated initiation of Schwann cell myelination","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Phase 3 - rapid repolarisation","Neurotransmitter clearance","Abacavir transmembra
ne transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","T
ranscriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Organic cation
/anion/zwitterion transport","RAF/MAP kinase cascade","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Mitotic Metaphase and Anaphase","SARS-CoV-2 Infection","NCAM signaling for neurite o
ut-growth","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","G1/S Transition","Transcriptional Regulation by TP53","Potential therapeutics for SARS","L1CAM interactions","Serotonin clearance from the synaptic cleft","Activation o
f NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Regulation of 
MECP2 expression and activity","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins","Opioid Signalling","Organic cation transport","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Mitotic Anaphase","SARS-CoV-2 Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","NCAM1 interactions","SARS-CoV-1 Genome Re
plication and Transcription","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative
 complex","Regulation of TP53 Activity","Interaction between L1 and Ankyrins","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Synthesis 
of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcho
line receptors","Biosynthesis of maresin-like SPMs","G-protein activation","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","Replication of the SARS-CoV-1 genome","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","Regulation of TP53 Expression and Degradation","Seroton
in receptors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Pr
esynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CACNA1A,CALM1,OPRD1,OPRK1,OPRM1,POMC}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{"Loperamide hydrochloride",34552-83-5,34552835,"Loperamide HCl",Imodium,Suprasec,Fortasec,"Imodium A-D","Imodium AD","Loperamide (hydrochloride)",UNII-77TI35393C,UNII77TI35393C,"Maalox Anti-Diarrheal
","Maalox AntiDiarrheal",MLS000069779,CHEBI:6533,MFCD00058581,77TI35393C,NSC-696356,NSC696356,Dissenten,Lopemid,Lopemin,T0209,S2480,SAM002564218,Prestw-144,CPD000058466}

> <pdid>
PD009698

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{71420,57516049,43833345}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   13.4678    4.7869    0.0000 C   0  0
   11.9989    4.4828    0.0000 C   0  0
   11.0000    5.6029    0.0000 C   0  0
   11.4706    7.0271    0.0000 C   0  0
    9.5303    5.2987    0.0000 C   0  0
    8.5302    6.4167    0.0000 C   0  0
    7.0620    6.1096    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    5.1253    4.3743    0.0000 N   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    7.5938    3.5665    0.0000 C   0  0
    9.0621    3.8736    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 16  1  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19477

> <plate>
PLATE 010

> <well>
C21

> <supplier_cmpd_name>
TCS 5861528

> <ctcr_id>
12659

> <supplier_cmpd_id>
T2711

> <smiles>
CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"transient receptor potential channel antagonist"}

> <synonyms>
{"TCS 5861528",332117-28-9,332117289,chembridge-5861528,chembridge5861528,TCS-5861528,TCS5861528,CHEMBL1086339,"N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide","N(4butan2ylphenyl
)2(1,3dimethyl2,6dioxopurin7yl)acetamide","CheMbridge 5861528",Oprea1_106027,Oprea1106027,Oprea1-106027,"Oprea1 106027",Oprea1_547219,Oprea1547219,Oprea1-547219,"Oprea1 547219",GTPL6276,SCHEMBL1011388
2,DTXSID60386817,T2711}

> <pdid>
PD012706

> <targets>
{TRPA1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{2873523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
   12.2327    0.2674    0.0000 Cl  0  5
   -2.6395    3.8685    0.0000 O   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0  1  0  0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 O   0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3821   -1.8775    0.0000 O   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2320   -0.8558    0.0000 C   0  0
    9.7327    0.2674    0.0000 H   0  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15  3  1  0
 15 16  2  0
 16  6  1  0
 16 12  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  0
 24 25  2  0
M  CHG  2   1  -1  26   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19478

> <plate>
PLATE 010

> <well>
C22

> <supplier_cmpd_name>
Naloxone hydrochloride

> <ctcr_id>
4880

> <supplier_cmpd_id>
T0102

> <smiles>
[Cl-].Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C.[H+]

> <pd_targets>
{LMNA,MAPT,BLM,OPRK1,OPRD1,OPRM1,CCR5,TGR,CYP2D6,CREB1,ESR1,TLR4}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",H
ydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3","Short peptide receptor (family A GPCR)","Chemokine receptor","Cytochrome P450 family 2D",
"Nuclear hormone receptor subfamily 3 group A","Opioid receptor","CC chemokine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Catalytic receptors","Opioid receptors","Chemokine receptors","CYP2 family: drug metabolising subset","S
teroid hormone receptors","Pattern recognition receptors","3A. Estrogen receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","DNA Repair",Mitotic,"Transmission across Chemical Synapses","DNA Double-Strand Break Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission
","Homology Directed Repair","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mito
tic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing a
nd Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Signal Transduction",Disease,
Metabolism,"Immune System","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Biological oxidations","Innate Immune System","Generic Transcription Pathway","GPCR ligand bindin
g","GPCR downstream signalling","HIV Infection","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","G
 alpha (i) signalling events","HIV Life Cycle","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Toll Like Receptor 4 (TLR4) C
ascade","MECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Early Phase of HIV Life Cycle",Xenobiotics,"MyD88 cascade initiated on plasma membrane
","RUNX1 regulates estrogen receptor mediated transcription","MyD88-independent TLR4 cascade","G-protein activation","Binding and entry of HIV virion","CYP2E1 reactions","MAP kinase activation","TRIF(
TICAM1)-mediated TLR4 signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","CREB phosphorylation"}

> <broad_targets>
{CREB1,ESR1,OPRD1,OPRK1,OPRM1,TLR4}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{RESTW11,"Naloxone hydrochloride","Naloxone HCl",357-08-4,357084,Narcan,"Naloxone (hydrochloride)","NIH 7890",UNII-F850569PQR,UNIIF850569PQR,EN-15304,EN15304,CHEBI:31892,F850569PQR,MFCD00069322,"357-0
8-4 (HCl)","357084 (HCl)",Narcanti,17-Allyl-4,17Allyl4,5alpha-epoxy-3,5alphaepoxy3,"14-dihydroxymorphinan-6-one hydrochl","14dihydroxymorphinan6one hydrochl",S3066,SAM002703137,Prestw-111,CPD000058766
}

> <pdid>
PD007525

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{44666320,5464092,46911858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 23 30  1  1
 22 31  1  6
  4 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19479

> <plate>
PLATE 010

> <well>
D3

> <supplier_cmpd_name>
Calycosin-7-O-beta-D-glucoside

> <ctcr_id>
12660

> <supplier_cmpd_id>
T3388

> <smiles>
COc1c(cc(cc1)c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{TNF,IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Interleukins","Generic Transcription Pathway","Interleukin-10 s
ignaling","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ALYCOSIN7OBETADGLUCOSID,Calycosin-7-O-beta-D-glucoside,Calycosin7ObetaDglucoside,"Calycosin 7-O-glucoside","Calycosin 7Oglucoside",calycosin-7-O-beta-D-glucopyranoside,calycosin7ObetaDglucopyranoside
,20633-67-4,20633674,"Calycosin 7-o-beta-D-glucoside","Calycosin 7obetaDglucoside",UNII-247AW3A88C,UNII247AW3A88C,Calycosin-7-O-|A-D-glucoside,Calycosin7O|ADglucoside,CHEMBL3289608,CHEBI:86512,247AW3A
88C,Cal,T3388}

> <pdid>
PD052350

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5318267}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2322  -14.2301    0.0000 C   0  0
    2.5262  -14.9889    0.0000 C   0  0
    2.5155  -16.4889    0.0000 O   0  0
    3.8307  -14.2469    0.0000 N   0  0
    3.8414  -12.7461    0.0000 C   0  0
    5.1460  -12.0041    0.0000 C   0  0
    5.1566  -10.5033    0.0000 C   0  0
    6.4612   -9.7614    0.0000 O   0  0
    6.4719   -8.2606    0.0000 C   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 33 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19480

> <plate>
PLATE 010

> <well>
D4

> <supplier_cmpd_name>
OPC 21268

> <ctcr_id>
12661

> <supplier_cmpd_id>
T4355

> <smiles>
CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43

> <pd_targets>
{OXTR,AVPR1A,AVPR1B,AVPR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","P
eptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{AVPR1A,AVPR2,OXTR}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{"Opc 21268",131631-89-5,131631895,OPC-21268,OPC21268,Fuscoside,CHEMBL296908,OPC-1268,OPC1268,ACMC-20mu6h,ACMC20mu6h,"OPC-21268 hydrate","OPC21268 hydrate",GTPL2196,SCHEMBL3504368,DTXSID70927295,EX-A5
93,EXA593,BCP14853,ZINC3796262,BDBM50029644,AKOS024457877,OPC-21268;OPC21268,OPC21268;OPC21268,NCGC00370961-01,NCGC0037096101,DA-46083,DA46083,HY-150,HY150,T4355,"OPC 21268"}

> <pdid>
PD038402

> <targets>
{"Vasopressin receptor 1"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{114904}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8994    0.7523    0.0000 O   0  0
    5.1981    1.5046    0.0000 C   0  0  1  0  0  0
    6.4998    0.7591    0.0000 C   0  0  1  0  0  0
    7.7962    1.5136    0.0000 C   0  0  2  0  0  0
    7.7910    3.0136    0.0000 C   0  0  1  0  0  0
    6.4894    3.7591    0.0000 C   0  0  2  0  0  0
    5.1929    3.0046    0.0000 O   0  0
    6.4872    5.2599    0.0000 C   0  0
    7.7848    6.0126    0.0000 O   0  0
    9.0874    3.7681    0.0000 O   0  0
    9.0978    0.7681    0.0000 O   0  0
    6.5050   -0.7409    0.0000 O   0  0
   -1.2982    3.7531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 O   0  0
   -1.2961    5.2539    0.0000 O   0  0
   -2.5936    6.0066    0.0000 C   0  0
  2  1  1  6
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  1
 16 23  1  6
 15 24  1  1
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19481

> <plate>
PLATE 010

> <well>
D5

> <supplier_cmpd_name>
Morroniside

> <ctcr_id>
12662

> <supplier_cmpd_id>
T3414

> <smiles>
C[C@H]1[C@@H]2[C@H](CC(O1)O)C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OC

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Morroniside,25406-64-8,25406648,MFCD00210532,X1190,406M648,Q-100325,Q100325,T3414}

> <pdid>
PD056622

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{11304302}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    4.1697    0.3850    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    3.5956   -2.1486    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -3.1510   -0.7161    0.0000 C   0  0
   -3.5956   -2.1487    0.0000 O   0  0
   -4.1703    0.3855    0.0000 C   0  0
   -5.6339    0.0569    0.0000 C   0  0
   -6.6503    1.1600    0.0000 C   0  0
   -6.2033    2.5918    0.0000 C   0  0
   -7.2180    3.6976    0.0000 N   0  0
   -6.7687    5.1296    0.0000 C   0  0
   -5.3046    5.4558    0.0000 O   0  0
   -7.7835    6.2353    0.0000 C   0  0
   -9.2471    5.9067    0.0000 C   0  0
  -10.2635    7.0098    0.0000 C   0  0
   -9.8164    8.4416    0.0000 C   0  0
   -8.3529    8.7703    0.0000 C   0  0
   -7.3364    7.6672    0.0000 C   0  0
   -5.8729    7.9960    0.0000 C   0  0
   -4.7397    2.9205    0.0000 C   0  0
   -3.7233    1.8175    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19482

> <plate>
PLATE 010

> <well>
D6

> <supplier_cmpd_name>
Mozavaptan

> <ctcr_id>
5090

> <supplier_cmpd_id>
T6288

> <smiles>
CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c4ccccc14

> <pd_targets>
{OXTR,AVPR1A,AVPR2,AVPR1B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","P
eptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{AVPR1A,AVPR1B,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{Mozavaptan,137975-06-5,137975065,Opc-31260,Opc31260,"Opc 31260","Mozavaptan free base",CHEMBL420762,OPC31260,"137975-06-5 (free base)","137975065 (free base)","Mozavaptan (INN)",C27H29N3O2,DSSTox_CID
_31430,DSSToxCID31430,DSSTox-CID-31430,"DSSTox CID 31430",DSSTox_RID_97316,DSSToxRID97316,DSSTox-RID-97316,"DSSTox RID 97316",DSSTox_GSID_57641,DSSToxGSID57641,DSSTox-GSID-57641,"DSSTox GSID 57641",cc
-155,cc155,GTPL2197,SCHEMBL1649322,DTXSID8057641,BDBM35,T6288,S2920}

> <pdid>
PD046836

> <targets>
{Others,"Vasopressin Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{119369}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   11.7568   -2.4346    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    0.8110   -4.3173    0.0000 O   0  0
    0.9095   -1.5834    0.0000 C   0  0
    0.0034   -0.3879    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  2  3
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 20 21  1  6
 21 19  1  0
 19 22  1  1
 22 23  1  0
 17 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
 29 32  1  1
 28 33  1  6
 27 34  1  1
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19483

> <plate>
PLATE 010

> <well>
D7

> <supplier_cmpd_name>
Picroside I

> <ctcr_id>
12663

> <supplier_cmpd_id>
T2787

> <smiles>
c1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-O-Cinnamoylcatalpol,6OCinnamoylcatalpol,C24H28O11,136807-41-5,136807415,"Picroside 1","Picroside I,(S)",10-Cinnamoylcatalpol,10Cinnamoylcatalpol,C24H28O13,ZINC96023873,AKOS037514781,"PICROSIDE cent
 inverted exclamation mark",V1567,W1765,W1769,409P309,Q-100345,Q100345,T2787,"Picroside I"}

> <pdid>
PD056396

> <targets>
{MMP,STAT}

> <classes>
{Proteases/Proteasome,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71307080}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   11.6164    2.7035    0.0000 C   0  0
   11.1693    4.1353    0.0000 C   0  0
   12.1858    5.2384    0.0000 C   0  0
   11.7388    6.6702    0.0000 C   0  0
   10.2753    6.9990    0.0000 C   0  0
    9.2588    5.8959    0.0000 C   0  0
    9.7057    4.4640    0.0000 C   0  0
    8.6864    3.3624    0.0000 C   0  0
    9.1310    1.9298    0.0000 O   0  0
    7.2226    3.6934    0.0000 N   0  0
    6.2033    2.5918    0.0000 C   0  0
    4.7397    2.9206    0.0000 C   0  0
    3.7233    1.8175    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    6.0810   -1.3749    0.0000 C   0  0
    6.6503    1.1600    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 Cl  0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 20  1  0
 32 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19484

> <plate>
PLATE 010

> <well>
D8

> <supplier_cmpd_name>
Tolvaptan

> <ctcr_id>
975

> <supplier_cmpd_id>
T2326

> <smiles>
Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCCC(O)c4cc(Cl)ccc34

> <pd_targets>
{AVPR2,AVPR1A,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCB subfamily","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Vasopressin and oxytocin receptors","ABCB subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Metabolism of steroids","Leishmania parasite gro
wth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","S
ynthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Vasopressin-like receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AVPR1A,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{Tolvaptan,150683-30-0,150683300,Samsca,OPC-41061,OPC41061,"OPC 41061",Tolvaptan-d7,Tolvaptand7,"Tolvaptan (OPC-41061)","Tolvaptan (OPC41061)",CHEMBL344159,NCGC00183001-01,NCGC0018300101,C26H25ClN2O3,
"benzazepine derivative, 32","Tolvaptan (USAN:INN:BAN)","HSDB 8196",1246818-18-7,1246818187,DSSTox_CID_28706,DSSToxCID28706,DSSTox-CID-28706,"DSSTox CID 28706",DSSTox_RID_82975,DSSToxRID82975,DSSTox-R
ID-82975,"DSSTox RID 82975",T2326,S2593}

> <pdid>
PD009317

> <targets>
{"Estrogen/progestogen Receptor","Vasopressin Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{216237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8976   -0.7500    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    2.5997   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    4.5730   -5.0035    0.0000 C   0  0
    5.3202   -3.7029    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19485

> <plate>
PLATE 010

> <well>
D9

> <supplier_cmpd_name>
SB-3CT

> <ctcr_id>
11432

> <supplier_cmpd_id>
T2009

> <smiles>
O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1

> <pd_targets>
{MMP8,MMP7,MMP2,MMP9,MMP14,MMP3,ADAM17}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Developmental Biology",Disease,"Degradation of the extracellular matrix","Signaling by Nuclear Receptors","Nervous system development","Sign
aling by GPCR","Infectious disease","Activation of Matrix Metalloproteinases","ESR-mediated signaling","Axon guidance","GPCR downstream signalling","Leishmania infection","Extra-nuclear estrogen signa
ling","EPH-Ephrin signaling","G alpha (q) signalling events","Leishmania parasite growth and survival","EPH-ephrin mediated repulsion of cells","Gastrin-CREB signalling pathway via PKC and MAPK","Anti
-inflammatory response favouring Leishmania parasite infection","EGFR Transactivation by Gastrin","CD163 mediating an anti-inflammatory response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{B3C,SB-3CT,SB3CT,292605-14-2,292605142,2-((4-phenoxyphenylsulfonyl)methyl)thiirane,2((4phenoxyphenylsulfonyl)methyl)thiirane,2-((4-phenoxyphenyl)sulfonylmethyl)thiirane,2((4phenoxyphenyl)sulfonylmeth
yl)thiirane,"SB 3CT",CHEMBL483857,2-(((4-Phenoxyphenyl)sulfonyl)methyl)thiirane,2(((4Phenoxyphenyl)sulfonyl)methyl)thiirane,"Thiirane, 2-(((4-phenoxyphenyl)sulfonyl)methyl)-","Thiirane, 2(((4phenoxyph
enyl)sulfonyl)methyl)",2-((4-PHENOXYBEN,2((4PHENOXYBEN,T2009}

> <pdid>
PD010318

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{9883002}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.6588    4.7959    0.0000 Cl  0  0
    4.1954   -3.3457    0.0000 C   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -3.9217    1.4715    0.0000 O   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4682    4.4402    0.0000 C   0  0
   -3.2395    5.9227    0.0000 C   0  0
   -1.8413    6.4659    0.0000 C   0  0
   -1.6095    7.9487    0.0000 N   0  0
   -0.2098    8.4902    0.0000 C   0  0
    0.9581    7.5489    0.0000 O   0  0
    0.0221    9.9730    0.0000 C   0  0
   -1.1474   10.9124    0.0000 C   0  0
   -0.9187   12.3949    0.0000 C   0  0
    0.4795   12.9380    0.0000 C   0  0
    1.6490   11.9987    0.0000 C   0  0
    1.4203   10.5163    0.0000 C   0  0
    2.5904    9.5766    0.0000 C   0  0
    2.3641    8.0936    0.0000 C   0  0
    3.5351    7.1562    0.0000 C   0  0
    4.9325    7.7016    0.0000 C   0  0
    5.1588    9.1845    0.0000 C   0  0
    3.9878   10.1219    0.0000 C   0  0
   -0.6718    5.5266    0.0000 C   0  0
   -0.9005    4.0441    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5767   -2.8095    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 14 30  1  0
 30 31  2  0
 31 11  1  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38  5  2  0
 38 39  1  0
 39  3  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19486

> <plate>
PLATE 010

> <well>
D10

> <supplier_cmpd_name>
Conivaptan hydrochloride

> <ctcr_id>
1151

> <supplier_cmpd_id>
T6453

> <smiles>
Cl.Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AVPR1A,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{AKOS015895764,A810997,"Conivaptan hydrochloride",168626-94-6,168626946,"Conivaptan HCl",Vaprisol,"Conivaptan (hydrochloride)","YM 087",UNII-75L57R6X36,UNII75L57R6X36,"Conivaptan HCl (Vaprisol)",CI-10
25,CI1025,8626-94-6,8626946,CHEBI:31430,YM-087,YM087,75L57R6X36,C32H27ClN4O2,SMR00470,S2116}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{45108223,216322}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    8.7161    1.9174    0.0000 C   0  0
    7.5287    2.8340    0.0000 C   0  0
    6.1035    2.4260    0.0000 C   0  0
    5.2383    3.6368    0.0000 S   0  0
    6.1475    4.8298    0.0000 C   0  0
    7.5631    4.3336    0.0000 N   0  0
    5.7204    6.2658    0.0000 N   0  0
    6.7515    7.3563    0.0000 C   0  0
    6.3238    8.7941    0.0000 O   0  0
    8.2106    7.0083    0.0000 C   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 S   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19487

> <plate>
PLATE 010

> <well>
D11

> <supplier_cmpd_name>
JNJ0966

> <ctcr_id>
12664

> <supplier_cmpd_id>
T4783

> <smiles>
CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC=C3OC

> <pd_targets>
{TAOK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase TAO subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","TAO subfamily"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JNJ0966,315705-75-0,315705750,CHEMBL4517346,"JNJ 0966","N-(2-((2-methoxyphenyl)amino)-4'-methyl-(4,5'-bithiazol)-2'-yl)acetamide","N(2((2methoxyphenyl)amino)4'methyl(4,5'bithiazol)2'yl)acetamide",Opr
ea1_109350,Oprea1109350,Oprea1-109350,"Oprea1 109350",Oprea1_487426,Oprea1487426,Oprea1-487426,"Oprea1 487426",SCHEMBL4514794,ZINC853327,BCP25926,EX-A2946,EXA2946,BDBM50536362,s5696,AKOS001646782,"JNJ
 0966;JNJ-0966","JNJ 0966;JNJ0966",MC,T4783}

> <pdid>
PD098332

> <targets>
{MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{1117189}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 74 77  0  0  1  0            999 V2000
    1.3953    4.8953    0.0000 N   0  0
    1.6164    6.3789    0.0000 C   0  0
    0.4412    7.3123    0.0000 C   0  0
   -0.9551    6.7622    0.0000 N   0  0
   -2.1303    7.6957    0.0000 C   0  0
   -3.5267    7.1455    0.0000 C   0  0  1  0  0  0
   -4.7029    8.0777    0.0000 C   0  0
   -4.4847    9.5626    0.0000 C   0  0
   -5.6610   10.4947    0.0000 C   0  0
   -5.4428   11.9796    0.0000 N   0  0
   -6.6190   12.9118    0.0000 C   0  0
   -8.0134   12.3590    0.0000 N   0  0
   -6.4009   14.3958    0.0000 N   0  0
   -3.7449    5.6606    0.0000 N   0  0
   -2.5687    4.7285    0.0000 C   0  0
   -2.7864    3.2462    0.0000 C   0  0  2  0  0  0
   -4.1113    2.5428    0.0000 C   0  0
   -3.8518    1.0655    0.0000 C   0  0
   -2.3665    0.8557    0.0000 C   0  0
   -1.7296    2.1997    0.0000 N   0  0
   -0.2509    2.4564    0.0000 C   0  0
    0.7114    1.3047    0.0000 C   0  0  2  0  0  0
    0.1984   -0.1049    0.0000 C   0  0
    1.1635   -1.2543    0.0000 S   0  0
    0.6504   -2.6638    0.0000 S   0  0
    1.6155   -3.8132    0.0000 C   0  0
    3.0936   -3.5531    0.0000 C   0  0
    4.0587   -4.7025    0.0000 C   0  0
    5.5368   -4.4423    0.0000 N   0  0
    6.0499   -3.0328    0.0000 C   0  0  1  0  0  0
    5.5337   -1.6235    0.0000 C   0  0
    4.0553   -1.3650    0.0000 C   0  0
    3.0871   -0.2193    0.0000 C   0  0
    1.6108   -0.4849    0.0000 C   0  0
    1.1026   -1.8962    0.0000 C   0  0
   -0.3737   -2.1617    0.0000 O   0  0
    2.0707   -3.0419    0.0000 C   0  0
    3.5470   -2.7763    0.0000 C   0  0
    7.5280   -2.7726    0.0000 C   0  0
    8.4920   -3.9218    0.0000 O   0  0
    3.5457   -6.1120    0.0000 O   0  0
    2.1895    1.5648    0.0000 N   0  0
    2.7026    2.9744    0.0000 C   0  0
    4.1807    3.2345    0.0000 C   0  0  2  0  0  0
    4.1776    1.7337    0.0000 C   0  0
    5.1392    0.5814    0.0000 C   0  0
    6.6170    0.8383    0.0000 N   0  0
    4.6232   -0.8271    0.0000 O   0  0
    4.6937    4.6440    0.0000 N   0  0
    6.1718    4.9042    0.0000 C   0  0
    7.1369    3.7548    0.0000 C   0  0  1  0  0  0
    6.6239    2.3452    0.0000 N   0  0
    7.5890    1.1958    0.0000 C   0  0
    7.0759   -0.2137    0.0000 C   0  0  1  0  0  0
    8.0410   -1.3631    0.0000 N   0  0
    5.5984    0.0499    0.0000 C   0  0
    5.0871    1.4610    0.0000 C   0  0
    3.6108    1.7266    0.0000 C   0  0
    3.1026    3.1380    0.0000 C   0  0
    4.0708    4.2837    0.0000 C   0  0
    5.5471    4.0181    0.0000 C   0  0
    6.0553    2.6068    0.0000 C   0  0
    9.0661    1.4566    0.0000 O   0  0
    8.6144    4.0185    0.0000 C   0  0
    9.1257    5.4295    0.0000 C   0  0
   10.6032    5.6932    0.0000 C   0  0
   11.5694    4.5458    0.0000 N   0  0
   11.1142    7.1034    0.0000 O   0  0
    6.6849    6.3137    0.0000 O   0  0
    1.7386    4.1236    0.0000 O   0  0
    0.2655    3.8647    0.0000 O   0  0
   -1.1742    5.2812    0.0000 O   0  0
   -1.9092    9.1793    0.0000 O   0  0
    3.0120    6.9287    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 32  1  0
 30 39  1  0
 39 40  2  0
 28 41  2  0
 22 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 39  1  0
 54 56  1  1
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 61  1  0
 61 62  2  3
 62 57  1  0
 53 63  2  0
 51 64  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 50 69  2  0
 43 70  2  0
 21 71  2  0
 15 72  2  0
  5 73  2  0
  2 74  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19488

> <plate>
PLATE 010

> <well>
D12

> <supplier_cmpd_name>
Desmopressin

> <ctcr_id>
12665

> <supplier_cmpd_id>
T5019

> <smiles>
NC(CNC([C@@H](CCCNC(N)=N)NC([C@@H]1CCCN1C([C@H](CSSCCC(N[C@@H](CC2=CC=C(O)C=C2)C3=O)=O)NC([C@H](CC(N)=O)NC([C@@H](NC([C@@H](N3)CC4=CC=CC=C4)=O)CCC(N)=O)=O)=O)=O)=O)=O)=O

> <pd_targets>
{AVPR1A,AVPR2,AVPR1B,OXTR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","P
eptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <broad_moa>
{"vasopressin receptor agonist"}

> <synonyms>
{DESMOPRESSIN,16679-58-6,16679586,Desmopresina,Desmopressine,Desmopressinum,"1-Deamino-8-D-arginine vasopressin","1Deamino8Darginine vasopressin","1-Desamino-8-D-arginine vasopressin","1Desamino8Dargi
nine vasopressin",DDAVP,UNII-ENR1LLB0FP,UNIIENR1LLB0FP,ENR1LLB0FP,CHEMBL1429,CHEBI:4450,"1-(3-mercaptopropionic acid)-8-D-arginine-vas","1(3mercaptopropionic acid)8Dargininevas",T5019,Desmopressin}

> <pdid>
PD010241

> <targets>
{"Vasopressin receptor 1","vasopressin receptor 1a","Vasopressin receptor 2"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5311065}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 15  1  0
 28 29  1  0
 29 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19489

> <plate>
PLATE 010

> <well>
D13

> <supplier_cmpd_name>
Nobiletin

> <ctcr_id>
4520

> <supplier_cmpd_id>
T2834

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{MAPK1,RORC,AMPC,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,HPGD,CYP3A4,HSD17B10,FFP,ABCG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,Kinase,"Nuclear receptor",Hydrolase,Eraser,Oxidoreductase,Reader,Protease,"Cytochrome P450",Transferase,"Pri
mary active transporter","Protein Kinase","Nuclear hormone receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","CMGC protein ki
nase group","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","ABCG subfamily","ABCB subfamily","CMGC protein kinase MA
PK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","ATP-binding cassette transporter family","CMGC
: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","ABCG subfamily","ABCB subfamily","Mitogen-activ
ated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Metabolism,"Neuronal System","Innate Immune System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses"
,"Metabolism of lipids","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Phase I - Functionalization of co
mpounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Abacavir transmembrane tr
ansport","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","MyD8
8 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MAP
 kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{HMS3373C14,Nobiletin,478-01-3,478013,Hexamethoxyflavone,"3',4',5,6,7,8-Hexamethoxyflavone","3',4',5,6,7,8Hexamethoxyflavone","5,6,7,8,3',4'-Hexamethoxyflavone","5,6,7,8,3',4'Hexamethoxyflavone",UNII-
D65ILJ7WLY,UNIID65ILJ7WLY,"2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one","2(3,4Dimethoxyphenyl)5,6,7,8tetramethoxy4H1benzopyran4one",2-(3,2(3,4-dimethoxyphenyl)-5,4dimethoxypheny
l)5,6,7,T2834,SAM001246662,1505268,CPD000156231,NOBILETIN}

> <pdid>
PD000532

> <targets>
{Apoptosis,Autophagy,Reactive Oxygen Species,ROR}

> <classes>
{matrix metaloproteinase inhibitor,antineoplastic,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{72344}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -2.9207   -7.3777    0.0000 C   0  0
   -1.4297   -7.5413    0.0000 N   0  0
   -0.8263   -8.9146    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
    0.9506   -6.4954    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    1.3788   -3.8597    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8050   -3.8675    0.0000 C   0  0
    5.2733   -3.5605    0.0000 C   0  0
    6.2733   -4.6786    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    6.8050   -7.2216    0.0000 Cl  0  0
    4.3368   -6.4106    0.0000 C   0  0
    3.3368   -5.2925    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15  6  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19490

> <plate>
PLATE 010

> <well>
D14

> <supplier_cmpd_name>
RO 5028442

> <ctcr_id>
12666

> <supplier_cmpd_id>
T4141

> <smiles>
CN(C)CCn2cc(c1ccc(Cl)cc12)C(=O)N3CCC5(CC3)OCc4ccccc45

> <pd_targets>
{AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Vasopressin-like receptors"}

> <broad_targets>
{}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{Ro5028442,920022-47-5,920022475,Ro-5028442,RG7713,LZ0EU1YHCK,UNII-LZ0EU1YHCK,UNIILZ0EU1YHCK,CHEMBL3416885,"RO 5028442",SCHEMBL4361592,SCHEMBL4361597,BCP32628,BDBM50077217,CS-7944,CS7944,DB12721,"RG 7
314",HY-12981,HY12981,Q18392912,"RO-5028442; RO 5028442;RG7713;RG-7713;RG 7713","RO5028442; RO 5028442;RG7713;RG7713;RG 7713",T4141}

> <pdid>
PD058794

> <targets>
{hV1a receptor,mV1a receptor,Vasopressin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{59657596}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    1.0511   -3.7292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  2  0
  2 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19491

> <plate>
PLATE 010

> <well>
D15

> <supplier_cmpd_name>
Muscone

> <ctcr_id>
12667

> <supplier_cmpd_id>
T2893

> <smiles>
C1C(CCCCCCCCCCCCC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Muscone,3-Methylcyclopentadecanone,3Methylcyclopentadecanone,541-91-3,541913,3-Methylcyclopentadecan-1-one,3Methylcyclopentadecan1one,"Cyclopentadecanone, 3-methyl-","Cyclopentadecanone, 3methyl",Met
hylexaltone,MUSKONE,"Moschus ketone",3-Methyl-1-cyclopentadecanone,3Methyl1cyclopentadecanone,5-Methyl-1-cyclopentadecanone,5Methyl1cyclopentadecanone,(+/-)-Muscone,(+/)Muscone,3-methyl-cyclopentadeca
none,3methylcyclopentadecanone,T2893}

> <pdid>
PD018170

> <targets>
{MMP-9,P-gp?(P-glycoprotein),Interleukin Related,NF-ºB,NOD-like Receptor (NLR),TNF Receptor}

> <classes>
{Membrane transporter/Ion channel,Proteases/Proteasome,Neuroscience,Apoptosis,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{10947}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.2982   -0.7278    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19492

> <plate>
PLATE 010

> <well>
D16

> <supplier_cmpd_name>
Retinol

> <ctcr_id>
1451

> <supplier_cmpd_id>
T1183

> <smiles>
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

> <pd_targets>
{TSHR,MAPT,FFP,ALOX15,LGB,ALDH1A1,RBP4,NR2C2,KMT2A,MEN1,RORC,CYP3A4,RDH12,DHRS3,ALDH1A3,RETSAT,RDH11,DHRS4,RDH14,RDH8,LRAT,RDH5,RDH13,ALDH1A2,FTL}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein","Secreted protein","Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor",Protease,Transferase
,Oxidoreductase,"Nuclear receptor",Reader,"Cytochrome P450","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 2",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Cytochrome P450 family 3","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subfamily 2 group C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 famil
y 3A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 2 group C member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Eicosanoid turnover","Fatty acid-binding proteins","Nuclear hormone receptors","Cytochrome P450","Glycoprotein hormone recepto
rs",Lipoxygenases,"2C. Testicular receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations
","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by Nuclear Receptors","Metabolism of vitamins and cofactors","Leishmania infection","Neurotransmitter receptors and postsynaptic sign
al transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR downstream signalling","Generic Transcription Pathway","Signaling by Retin
oic Acid","Metabolism of fat-soluble vitamins","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","
G alpha (i) signalling events","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","RA biosynthesis pathway","Retinoid metabolism and tran
sport","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","RUNX3 Regulates Immune Resp
onse and Cell Migration","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and r
esolvins","The canonical retinoid cycle in rods (twilight vision)","Biosynthesis of maresin-like SPMs","The retinoid cycle in cones (daylight vision)","Vesicle-mediated transport","Membrane Traffickin
g","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{ALDH1A1,ALDH1A2,ALDH1A3,DHRS3,DHRS4,LRAT,NR2C2,RBP1,RBP3,RDH11,RDH12,RDH13,RDH14,RDH5,RDH8,RETSAT,RHO,RLBP1,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor ligand"}

> <synonyms>
{Aquasynth,retinol,"Vitamin A",all-trans-Retinol,alltransRetinol,68-26-8,68268,"Vitamin A1",Alphalin,Axerophthol,Afaxin,"Vitamin A alcohol","Oleovitamin A","Chocola A",Alphasterol,Apostavit,Ophthalami
n,Agiolan,Agoncal,Anatola,Myvpack,Prepalin,Testavol,Veroftal,Aoral,Ape,T1183,1501203,Retinol,RETINOL}

> <pdid>
PD001451

> <targets>
{}

> <classes>
{"vitamin A"}

> <pubchem_cids>
{445354}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19493

> <plate>
PLATE 010

> <well>
D17

> <supplier_cmpd_name>
Acetohydroxamic acid

> <ctcr_id>
1297

> <supplier_cmpd_id>
T1592

> <smiles>
CC(=O)NO

> <pd_targets>
{UREA,UREB,CA2,UREC,KDM4E,MMP12}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Lyase,Eraser,Protease,"Lysine demethylase","Metallo protease","Jumonji domain-containing","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Peptidases and proteinases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Transport of small molecules","Extracellular matrix organization","O2/CO2 exchange in erythrocytes","Degradation of the extracellular matrix","Erythrocytes take up carbon dioxide and release oxygen"
,"Collagen degradation"}

> <broad_targets>
{MMP12}

> <broad_moa>
{"urease inhibitor"}

> <synonyms>
{N-Hydroxyacetamide,NHydroxyacetamide,546-88-3,546883,Lithostat,"Acetylhydroxamic acid","Methylhydroxamic acid","Acetic acid, oxime","Acetohydroximic acid",N-Acetylhydroxylamine,NAcetylhydroxylamine,"
Acetamide, N-hydroxy-","Acetamide, Nhydroxy",Acethydroxamsaeure,cetohyroxamic,T1592,1500103,"Acetohydroxamic acid","ACETOHYDROXAMIC ACID"}

> <pdid>
PD002490

> <targets>
{Bacterial}

> <classes>
{antbacterial,antiurolithic,urease inhibitor,Anti-infection}

> <pubchem_cids>
{1990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.3349  -12.7413    0.0000 C   0  0
   -0.0336  -11.9952    0.0000 C   0  0
   -0.0281  -10.4944    0.0000 C   0  0
    1.2739   -9.7479    0.0000 C   0  0
    1.2794   -8.2471    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8779   -8.2549    0.0000 C   0  0
    1.2630  -12.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 18  1  0
 24 26  1  0
 10 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19494

> <plate>
PLATE 010

> <well>
D18

> <supplier_cmpd_name>
Corylifol A

> <ctcr_id>
12668

> <supplier_cmpd_id>
T4S0145

> <smiles>
CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0698959,FT0698959,T4S0145,"Corylifol A"}

> <pdid>
PD098521

> <targets>
{UGT1A1,hCE2,STAT}

> <classes>
{Metabolism,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{90816564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  2  0  0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.6151   -8.3640    0.0000 C   0  0
    1.6295   -7.2589    0.0000 C   0  0
    1.0655   -9.7948    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19495

> <plate>
PLATE 010

> <well>
D19

> <supplier_cmpd_name>
Stigmasterol

> <ctcr_id>
7495

> <supplier_cmpd_id>
T2967

> <smiles>
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <pd_targets>
{POLB}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{STIGMASTEROL,Stigmasterin,83-48-7,83487,beta-Stigmasterol,betaStigmasterol,UNII-99WUK5D0Y8,UNII99WUK5D0Y8,"(24S)-5,22-Stigmastadien-3beta-ol","(24S)5,22Stigmastadien3betaol","Stigmasta-5,22-dien-3bet
a-ol","Stigmasta5,22dien3betaol","Stigmasta-5,22-dien-3-beta-ol","Stigmasta-5,22-dien-3-ol, (3beta,22E)-","Stigmasta5,22dien3ol, (3beta,22E)","(3beta,22E)-Stigmasta-5,22-dien-3-ol","(3beta,22E)Stigmas
ta5,22dien3ol",99,S2361,Stigmasterol}

> <pdid>
PD000755

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5280794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    3.8971   -8.2500    0.0000 O   0  0
    2.5981   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5973  -10.5031    0.0000 C   0  0
    2.5952  -12.0031    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5980  -10.5000    0.0000 O   0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5793   -0.0316    0.0000 C   0  0
   -1.2626    2.2300    0.0000 C   0  0
    0.0361    2.9805    0.0000 O   0  0
   -2.5617    2.9798    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 11  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 22 25  1  1
 16 26  1  0
 26 27  2  0
 15 28  1  0
 14 29  1  0
 11 30  1  1
  8 31  1  6
  5 32  1  1
  5 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19496

> <plate>
PLATE 010

> <well>
D20

> <supplier_cmpd_name>
Demethylzeylasteral

> <ctcr_id>
11764

> <supplier_cmpd_id>
T3418

> <smiles>
C[C@]12CC[C@@](C[C@H]1[C@@]1(CC[C@]3(c4cc(c(c(c4C(=O)C=C3[C@]1(CC2)C)C=O)O)O)C)C)(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethylzeylasteral,107316-88-1,107316881,"Demethylzeylasteral (T-96)","Demethylzeylasteral (T96)",CHEMBL3949551,SCHEMBL22861859,CHEBI:132314,HY-N0587,HYN0587,MFCD16660658,s3608,ZINC38515687,AKOS0375
14620,CCG-269553,CCG269553,BS-14299,BS14299,CS-0009121,CS0009121,N2763,Y0066,T3418}

> <pdid>
PD056627

> <targets>
{UGT1A6,UGT2B7}

> <classes>
{Metabolism}

> <pubchem_cids>
{10322911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7904    6.0072    0.0000 O   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0  2  0  0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2139   10.4990    0.0000 C   0  0
   -5.2139   11.9990    0.0000 C   0  0
   -3.9149   12.7491    0.0000 C   0  0
   -3.9150   14.2491    0.0000 O   0  0
   -2.6159   11.9991    0.0000 C   0  0
   -1.3169   12.7491    0.0000 O   0  0
   -2.6158   10.4991    0.0000 C   0  0
   -1.3140    8.2549    0.0000 C   0  0
   -1.3188    9.7549    0.0000 O   0  0
   -0.0124    7.5095    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
 24 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19497

> <plate>
PLATE 010

> <well>
D21

> <supplier_cmpd_name>
Salvianolic acid A

> <ctcr_id>
12669

> <supplier_cmpd_id>
T6S0444

> <smiles>
Oc2c(/C=C/c1ccc(O)c(O)c1)c(ccc2O)/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
{CA12,LCK,CA7,SRC,CA2,CA4,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,Kinase,"Voltage-gated ion channel","Protein Kinase","Voltage-gated calcium channel","TK protein kinase group","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Catalytic receptors","Voltage-gated ion channels","Receptor kinases","Voltage-gated calcium channels","TK: Tyrosine kinase","Non-receptor tyros
ine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Transport of small molecules","Developmental Biology","Reversible hydration of carbon dioxide","Infectious disease","Signaling by Receptor Tyrosine Kinases",
"O2/CO2 exchange in erythrocytes","Nervous system development","HIV Infection","Signaling by NTRKs","Erythrocytes take up carbon dioxide and release oxygen","Axon guidance","Host Interactions of HIV f
actors","Signaling by NTRK1 (TRKA)","NCAM signaling for neurite out-growth","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","NCAM1 interactions","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{"Salvianolic acid A",96574-01-5,96574015,Salvianolic-acid-A,SalvianolicacidA,"SALVIANOLIC ACID",CHEMBL457077,UNII-51622542XO,UNII51622542XO,CHEBI:9017,"Salvianolic acid A hydrate",51622542XO,"Dan Phe
nolic Acid A",Salvianolicacid,MFCD20527310,AC1NQZ3H,"Dan phenolic acid A hydr",T6S0444}

> <pdid>
PD017591

> <targets>
{MMP-9,MMP}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281793}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0387   -1.4373    0.0000 O   0  0
  -12.2669   -3.8582    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 22 26  1  0
 20 27  1  0
 12 28  1  0
  6 29  1  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19498

> <plate>
PLATE 010

> <well>
D22

> <supplier_cmpd_name>
Gitogenin

> <ctcr_id>
12670

> <supplier_cmpd_id>
T3S0860

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Digin,"Spirostan-2,3-diol","Spirostan2,3diol","(25R)-5.alpha.-Spirostan-2.alpha.,3.beta.-diol","(25R)5.alpha.Spirostan2.alpha.,3.beta.diol","Spirostan-2,3-diol #","Spirostan2,3diol #",NSC147752,AKOS0
37514677,NSC-147752,"5.alpha.-Spirostan-2.alpha., (25R)-","5.alpha.Spirostan2.alpha., (25R)",FT-0775700,FT0775700,"Spirostan-2, (2.alpha.,3.beta.,5.alpha.,25R)-","Spirostan2, (2.alpha.,3.beta.,5.alpha
.,25R)",5.alpha.-Spir,5.alpha.Spir,T3S0860,Gitogenin}

> <pdid>
PD071319

> <targets>
{UGT1A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{287688}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.8386   -4.4700    0.0000 S   0  0
    8.0476   -5.3578    0.0000 C   0  0
    8.0400   -6.8578    0.0000 S   0  0
    9.2656   -4.4823    0.0000 N   0  0
    8.8094   -3.0534    0.0000 C   0  0
    9.6900   -1.8391    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0563   -0.4794    0.0000 C   0  0
    6.3121    0.8230    0.0000 C   0  0
    7.3253    1.9118    0.0000 N   0  0
    8.6884    1.3170    0.0000 C   0  0
    8.5249   -0.1741    0.0000 C   0  0
    9.9863    2.0689    0.0000 C   0  0
    7.0221    3.3817    0.0000 C   0  0
    5.5984    3.8538    0.0000 C   0  0
    5.2954    5.3229    0.0000 N   0  0
    6.4162    6.3198    0.0000 C   0  0
    7.8399    5.8477    0.0000 C   0  0
    8.1429    4.3786    0.0000 C   0  0
    4.8221    0.9953    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19499

> <plate>
PLATE 010

> <well>
E3

> <supplier_cmpd_name>
Optovin

> <ctcr_id>
12671

> <supplier_cmpd_id>
T6617

> <smiles>
S1C(=S)NC(=O)/C/1=C\c1c(n(c(c1)C)c1cnccc1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Optovin,348575-88-2,348575882,Oprovin,SCHEMBL14305788,CHEBI:137470,HMS3886J04,2615AH,CCG-14653,CCG14653,MFCD02219276,ZINC13546840,AKOS000337708,"CID 1365101",BIM-0018214.P001,BIM0018214.P001,O-140,O1
40,S8073,SW219786-1,SW2197861,AB00104090-01,AB0010409001,SR-01000230413,SR01000230413,SR-01000230413-1,SR010002304131,T6617}

> <pdid>
PD010461

> <targets>
{TRPA1,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1365101}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.1893   -7.5096    0.0000 C   0  0
    5.1901   -6.0096    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2153   -4.4912    0.0000 N   0  0
    5.2143   -2.9912    0.0000 C   0  0
    6.5150   -5.2400    0.0000 C   0  0
    2.5909   -6.0072    0.0000 C   0  0
    2.5897   -7.5072    0.0000 C   0  0
    1.2900   -8.2562    0.0000 C   0  0
   -0.0084   -7.5052    0.0000 C   0  0
   -0.0072   -6.0052    0.0000 C   0  0
    1.2924   -5.2562    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  8  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19500

> <plate>
PLATE 010

> <well>
E4

> <supplier_cmpd_name>
Trimebutine

> <ctcr_id>
4103

> <supplier_cmpd_id>
T0918

> <smiles>
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2

> <pd_targets>
{OPRD1,MAPT,MAPK1,KMT2A,MEN1,CYP3A4,LMNA,HIF1A,ALDH1A1,OPRM1,CACNA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,CACNA1G,CACN
A1H,CACNA1I,CHRM1,CHRM2,CHRM3,CHRM4}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Family A G protein-coupled receptor",Kinase,Reader,"Cytochrom
e P450",Oxidoreductase,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrome P450 family 3","Voltage-gated calcium channel","Small molecule receptor (
family A GPCR)","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Monoamine receptor","Opioid receptor","CMGC protein kinase MAPK family","Cytochrome P4
50 3A4","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Opioid receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Acetylcholine receptors (mus
carinic)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune Sys
tem","Metabolism of lipids",Mitotic,"Cellular responses to stress","Biological oxidations","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor C
ascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","GPCR downstream signalling","Class A/1 (Rhodop
sin-like receptors)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","G alpha (i) signalling events","Peptide ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade in
itiated on plasma membrane","Biosynthesis of maresins","Mitotic Anaphase","Opioid Signalling","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","G-protein activation","Muscarinic acetylcholine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclea
r Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{trimebutine,39133-31-8,39133318,"2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate","2(Dimethylamino)2phenylbutyl 3,4,5trimethoxybenzoate","Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2
-phenylbutyl ester","Benzoic acid, 3,4,5trimethoxy, 2(dimethylamino)2phenylbutyl ester","TRIMEBUTINE FREE BASE",3,4,"5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl es","5Trimethoxybenzoic ac
id 2(dimethylamino)2phenylbutyl es",T0918,S2085,Trimebutine}

> <pdid>
PD009062

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5573}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.1165  -12.6326    0.0000 C   0  0
    0.6478  -12.3277    0.0000 C   0  0
   -0.3503  -13.4474    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 12  1  0
 24 15  2  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19501

> <plate>
PLATE 010

> <well>
E5

> <supplier_cmpd_name>
HC-030031

> <ctcr_id>
369

> <supplier_cmpd_id>
T6530

> <smiles>
CC(C)c1ccc(NC(=O)Cn2cnc3N(C)C(=O)N(C)C(=O)c23)cc1

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"TRPA1 channel blocker"}

> <synonyms>
{HC-030031,HC030031,349085-38-7,349085387,"HC 030031","2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide","2(1,3dimethyl2,6dioxopurin7yl)N(4propan2ylphenyl)acetamide",CHEMBL1086310
,Oprea1_280240,Oprea1280240,Oprea1-280240,"Oprea1 280240",Oprea1_427263,Oprea1427263,Oprea1-427263,"Oprea1 427263",GTPL4211,SCHEMBL1064155,DTXSID10360763,HMS3651P10,HMS3742O17,HMS3884P22,ZINC898145,BC
P06674,T6530,S2918}

> <pdid>
PD010516

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1150897}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19502

> <plate>
PLATE 010

> <well>
E6

> <supplier_cmpd_name>
(+)-Matrine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T2870

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5925    6.0081    0.0000 N   0  3
    2.5879    7.5081    0.0000 O   0  0
    3.8940    5.2624    0.0000 O   0  5
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19503

> <plate>
PLATE 010

> <well>
E7

> <supplier_cmpd_name>
ICILIN

> <ctcr_id>
12672

> <supplier_cmpd_id>
T1814

> <smiles>
C1C=C(NC(=O)N1c1ccccc1O)c1cc(ccc1)[N+](=O)[O-]

> <pd_targets>
{TRPM8,MAPT,HPGD,CYP2D6,FTL,TSHR,ALDH1A1,CYP1A2,TDP1,LMNA,CYP2C19,CYP2C9,NFKB1,TGR,TRPA1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor",O
xidoreductase,Hydrolase,"Transient receptor potential channel","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2D","Glycohormone recept
or","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2C9"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Transient Receptor Potential channels","Prostaglandin synthases","
CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","CYP1 family"}

> <pathway_reactome>
{"Transport of small molecules","Neuronal System",Metabolism,"Vesicle-mediated transport",Disease,"DNA Repair","Cell Cycle","Immune System","Ion channel transport","Transmission across Chemical Synaps
es","Metabolism of lipids","Biological oxidations","Membrane Trafficking","Infectious disease","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Stimuli-sensing channels"
,"Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle B
udding","Leishmania infection","Nonhomologous End-Joining (NHEJ)","M Phase","Signaling by Interleukins","TRP channels","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-deriv
ed SPMs","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Ethanol oxidation","Mitotic Metaphase and Anaphase","Interleuki
n-1 family signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","I
nterleukin-1 signaling","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1,TRPM8}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Icilin,36945-98-9,36945989,"AG 3-5","AG 35","3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one","3(2hydroxyphenyl)6(3nitrophenyl)3,4dihydropyrimidin2(1H)one",AG-3-5,AG35,UNII-CS70P
ZQ4QJ,UNIICS70PZQ4QJ,"2(1H)-Pyrimidinone, 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-","2(1H)Pyrimidinone, 3,6dihydro1(2hydroxyphenyl)4(3nitrophenyl)",ICILLIN,3,6-Dihydro-1-(2-hydroxyphenyl)-4-
(3-nitrophe,6Dihydro1(2hydroxyphenyl)4(3nitrophe,T1814,ICILIN}

> <pdid>
PD002745

> <targets>
{TRPM8}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{161930}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 27  0  0  0  0            999 V2000
   24.5998    0.7511    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   14.2999    0.7500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.9030    2.2508    0.0000 C   0  0
   18.2031    2.9990    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 C   0  0
   11.6968    2.2508    0.0000 S   0  0
   10.3967    2.9990    0.0000 O   0  0
   11.6944    3.7508    0.0000 O   0  0
   12.9946    3.0031    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19504

> <plate>
PLATE 010

> <well>
E8

> <supplier_cmpd_name>
Docusate sodium

> <ctcr_id>
11086

> <supplier_cmpd_id>
T0929

> <smiles>
[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Docusate sodium",577-11-7,577117,"Dioctyl sodium sulfosuccinate","Dioctyl sulfosuccinate sodium salt","Aerosol OT",Constonate,"Dioctyl sulfosuccinate sodium","Docusate (Sodium)",Diox,"Manoxol OT","B
is(2-ethylhexyl) sulfosuccinate sodium salt","Bis(2ethylhexyl) sulfosuccinate sodium salt",T0929}

> <pdid>

> <targets>
{"Opioid Receptor"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{23673837}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19505

> <plate>
PLATE 010

> <well>
E9

> <supplier_cmpd_name>
Capsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
T1062

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{1548942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   12.2549    0.2674    0.0000 Cl  0  5
   -2.6395    3.8685    0.0000 O   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0  1  0  0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 C   0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3821   -1.8775    0.0000 O   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    0.0000 C   0  0
    9.7549    0.2674    0.0000 H   0  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15  3  1  0
 15 16  2  0
 16  6  1  0
 16 12  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  CHG  2   1  -1  27   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19506

> <plate>
PLATE 010

> <well>
E10

> <supplier_cmpd_name>
Nalmefene hydrochloride

> <ctcr_id>
680

> <supplier_cmpd_id>
T6221

> <smiles>
[Cl-].Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O)CC6CC6.[H+]

> <pd_targets>
{OPRD1,OPRM1,OPRK1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR ligand binding","GPCR downstream signalling","Generic Transcription Pathway","Class
 A/1 (Rhodopsin-like receptors)","G alpha (i) signalling events","Transcriptional Regulation by MECP2","Peptide ligand-binding receptors","Opioid Signalling","MECP2 regulates neuronal receptors and ch
annels","G-protein activation"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{"Nalmefene hydrochloride",58895-64-0,58895640,"Nalmefene HCl",Nalmefenehydrochloride,UNII-K7K69QC05X,UNIIK7K69QC05X,K7K69QC05X,"Revex (TN)","JF-1 HYDROCHLORIDE","JF1 HYDROCHLORIDE",SCHEMBL628721,CHEM
BL1201152,DTXSID70891705,BCP08346,MFCD07772293,AKOS016340557,CCG-221179,CCG221179,HS,T6221,Prestw-1490}

> <pdid>
PD013331

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5388881,57506750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19507

> <plate>
PLATE 010

> <well>
E11

> <supplier_cmpd_name>
D-Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
T0882

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   10.3769   -1.2692    0.0000 H   0  3
    7.8769   -1.2692    0.0000 Cl  0  5
    2.2129    2.1611    0.0000 C   0  0
    2.6544    0.7275    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.0761   -1.8075    0.0000 C   0  0
    1.0222   -2.8748    0.0000 C   0  0
    1.4196   -4.3212    0.0000 C   0  0
    2.8709   -4.7003    0.0000 C   0  0
    3.9249   -3.6329    0.0000 C   0  0
    5.3762   -4.0120    0.0000 O   0  0
    3.5275   -2.1865    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19508

> <plate>
PLATE 010

> <well>
E12

> <supplier_cmpd_name>
Meptazinol hydrochloride

> <ctcr_id>
858

> <supplier_cmpd_id>
T0201

> <smiles>
[H+].[Cl-].CCC1(CCCCN(C)C1)c2cccc(O)c2

> <pd_targets>
{BCHE,ACHE,SLC22A1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"Acetylcholine turnover","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine com
pounds","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Synthesis of PC","Organic cation transport"}

> <broad_targets>
{BCHE}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{RESTW100,"MEPTAZINOL HYDROCHLORIDE",59263-76-2,59263762,"Meptazinol HCl","Meptazinol (hydrochloride)","3-(3-Ethylhexahydro-1-methyl-1H-azepin-3-yl)phenol hydrochloride","3(3Ethylhexahydro1methyl1Haze
pin3yl)phenol hydrochloride","IL-22811 hydrochloride","IL22811 hydrochloride","WY-22811 hydrochloride","WY22811 hydrochloride","Meptazinol hydrochloride (USAN)",59263-7,592637,T0201,Prestw-1004,"Mepta
zinol hydrochloride"}

> <pdid>
PD013172

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65483,57516064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 C   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
   -9.0865   -8.2611    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19509

> <plate>
PLATE 010

> <well>
E13

> <supplier_cmpd_name>
SB366791

> <ctcr_id>
12673

> <supplier_cmpd_id>
T6977

> <smiles>
COC1=CC=CC(=C1)NC(=O)/C=C/C2=CC=C(C=C2)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{SB-366791,SB366791,472981-92-3,472981923,"SB 366791",4'-CHLORO-3-METHOXYCINNAMANILIDE,4'CHLORO3METHOXYCINNAMANILIDE,N-(3-methoxyphenyl)-4-chlorocinnamanilide,N(3methoxyphenyl)4chlorocinnamanilide,(2E
)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide,(2E)3(4chlorophenyl)N(3methoxyphenyl)prop2enamide,N-(3-Methoxyphenyl)-4-chlorocinnamide,N(3Methoxyphenyl)4chlorocinnamide,(e)-3-(4-chlorophenyl)-
n-(3-meth,(e)3(4chlorophenyl)n(3meth,T6977}

> <pdid>
PD019812

> <targets>
{TRPV1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{667594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    3.9907   -6.0749    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 N   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5929    1.6087    0.0000 O   0  0
   -4.6023   -1.4954    0.0000 C   0  0
   -5.0215   -2.9305    0.0000 C   0  0
   -6.4789   -3.2854    0.0000 C   0  0
   -7.5149   -2.2006    0.0000 C   0  0
   -7.0935   -0.7610    0.0000 C   0  0
   -5.6361   -0.4062    0.0000 C   0  0
   -8.9739   -2.5527    0.0000 C   0  0
  -10.0084   -1.4665    0.0000 O   0  0
   -9.3978   -3.9916    0.0000 O   0  0
   -1.9612   -3.4141    0.0000 C   0  0
   -0.7258   -4.2561    0.0000 C   0  0
   -0.8386   -5.7518    0.0000 C   0  0
   -2.1903   -6.4020    0.0000 C   0  0
   -3.4293   -5.5565    0.0000 C   0  0
   -3.3165   -4.0607    0.0000 C   0  0
    0.4004   -6.5974    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
 28 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19510

> <plate>
PLATE 010

> <well>
E14

> <supplier_cmpd_name>
CID 16020046

> <ctcr_id>
12674

> <supplier_cmpd_id>
T4478

> <smiles>
CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O

> <pd_targets>
{GPR55,NS1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Lysophosphatidylinosito
l receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{GPR55}

> <broad_moa>
{"G protein-coupled receptor antagonist"}

> <synonyms>
{834903-43-4,834903434,"CID 16020046",CID16020046,CID-16020046,MLS000675307,SMR000314029,C25H19N3O4,C390-0219,C3900219,"CID16020046 (CID 16020046)",GTPL6577,CHEMBL1341792,BDBM54009,AOB4293,SYN5059,cid
_16020046,cid16020046,cid-16020046,"cid 16020046",HMS1824O11,HMS2768F04,BCP20242,EX-A1884,EXA1884,3545AH,s86,T4478}

> <pdid>
PD017284

> <targets>
{GPR55}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{16020046}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -6.1646   -0.7552    0.0000 O   0  0
   -8.5424    0.2930    0.0000 N   0  0
   -9.1487   -1.0799    0.0000 C   0  0
   -8.2609   -2.2891    0.0000 C   0  0
   -8.8640   -3.6625    0.0000 C   0  0
  -10.3550   -3.8268    0.0000 C   0  0
  -11.2428   -2.6178    0.0000 C   0  0
  -10.6396   -1.2444    0.0000 C   0  0
  -11.5275   -0.0354    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19511

> <plate>
PLATE 010

> <well>
E15

> <supplier_cmpd_name>
SB705498

> <ctcr_id>
5055

> <supplier_cmpd_id>
T6660

> <smiles>
FC(F)(F)c1ccc(nc1)N2CCC(C2)NC(=O)Nc3ccccc3Br

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{SCHEMBL1350301,HMS3656H06,NCGC00389563-01,NCGC0038956301,AK170561,BCP0726000120,T6660,S2773,SB705498}

> <pdid>
PD010581

> <targets>
{TRPV}

> <classes>
{Others}

> <pubchem_cids>
{57404073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   10.2937   -1.6696    0.0000 Cl  0  0
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1863   -6.0093    0.0000 C   0  0
    5.1835   -7.5093    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.7042    2.8783    0.0000 C   0  0
   -0.0458    4.1773    0.0000 C   0  0
   -1.5458    4.1773    0.0000 N   0  0
   -2.2958    2.8783    0.0000 C   0  0
   -1.5458    1.5792    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 15  1  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19512

> <plate>
PLATE 010

> <well>
E16

> <supplier_cmpd_name>
ADL5859 HCl

> <ctcr_id>
5739

> <supplier_cmpd_id>
T6175

> <smiles>
Cl.CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24

> <pd_targets>
{OPRD1,MRGPRX2,OPRK1,OPRM1,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Short peptide receptor (family A GPCR)","V
oltage-gated potassium channel","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Opioid receptors","Orphan and other 7TM receptors","Potassium channels","Class A Orphans","Voltage-gated potassium
 channels"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Signaling by GPCR","RNA Polymerase II Transcription","Cardiac conduction","GPCR ligand binding","Generic Transcription Pa
thway","GPCR downstream signalling","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Peptide ligand-bindin
g receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","G-protein activation"}

> <broad_targets>
{OPRD1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{850173-95-4,850173954,"ADL5859 HCl",ADL-5859,ADL5859,"ADL5859 Hydrochloride","850173-95-4 (ADL 5859 HCl)","850173954 (ADL 5859 HCl)","ADL 5859",C24H29ClN2O3,"ADL-5859 Hydrochloride","Adl-5859 HCl","A
dl5859 HCl",cc-30,cc30,MLS006010290,DTXSID20677374,EX-A433,EXA433,QCR-190,QCR190,AOB87750,BCP01728,ADL-5859/ADL5859,ADL5859/ADL5859,ABP0,T6175,S1139}

> <pdid>
PD050133

> <targets>
{Opioid Receptor}

> <classes>
{Others,Neuronal Signaling,GPCR/G Protein}

> <pubchem_cids>
{46931003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.1968   -1.5004    0.0000 N   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.7950   -1.5045    0.0000 C   0  0
    7.7926   -3.0045    0.0000 C   0  0
    6.4924   -3.7525    0.0000 C   0  0
    5.1945   -3.0004    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  7 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19513

> <plate>
PLATE 010

> <well>
E17

> <supplier_cmpd_name>
ML204

> <ctcr_id>
12675

> <supplier_cmpd_id>
T2298

> <smiles>
c12c(cccc1)c(cc(n2)N1CCCCC1)C

> <pd_targets>
{KDM4E,GAA,TRPC4,TRPC5,RORC,ACHE,TRPC6}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Ion channel","Transcription factor",Eraser,Hydrolase,"Voltage-gated ion channel","Nuclear receptor","Lysine demethylase","Transient receptor pote
ntial channel","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Nuclear hormone receptors","Acetylcholine turnover","1.14.11.- Histone demethylases
","Transient Receptor Potential channels","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)",Metabolism,"Diseases of metabolism","Nervous system development","RNA Polymerase II Transcription","Metabolism of lipids","Diseases o
f carbohydrate metabolism","Axon guidance","Generic Transcription Pathway","Phospholipid metabolism","Glycogen storage diseases","Netrin-1 signaling","Transcriptional regulation by RUNX3","Glycerophos
pholipid biosynthesis","Glycogen storage disease type II (GAA)","Role of second messengers in netrin-1 signaling","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of PC"}

> <broad_targets>
{TRPC4,TRPC5}

> <broad_moa>
{"transient receptor potential channel antagonist"}

> <synonyms>
{ML204,5465-86-1,5465861,"ML 204",4-methyl-2-(piperidin-1-yl)quinoline,4methyl2(piperidin1yl)quinoline,4-methyl-2-piperidin-1-ylquinoline,4methyl2piperidin1ylquinoline,4-Methyl-2-(1-piperidinyl)-quino
line,4Methyl2(1piperidinyl)quinoline,4-Methyl-2-(1-piperidinyl)quinoline,"5465-86-1 (free base)","5465861 (free base)",VU0024172-3,VU00241723,NSC25850,ML-204,"Cambridge id 5563912",MLS0,T2298}

> <pdid>
PD010253

> <targets>
{TRPC4,TRPC5,TRP Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{230710}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5987    1.5004    0.0000 C   0  0  2  0  0  0
    2.7389    2.9803    0.0000 C   0  0
    4.2066    3.2901    0.0000 C   0  0
    4.9545    1.9908    0.0000 C   0  0
    6.4461    1.8320    0.0000 O   0  0
    3.9492    0.8775    0.0000 O   0  0
    4.6721    4.7160    0.0000 C   0  0
    3.6700    5.8321    0.0000 C   0  0
    2.2024    5.5224    0.0000 C   0  0
    1.7368    4.0964    0.0000 C   0  0
    4.1329    7.2598    0.0000 O   0  0
    3.1292    8.3745    0.0000 C   0  0
    6.1400    5.0289    0.0000 O   0  0
    6.6035    6.4555    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8963   -0.7469    0.0000 O   0  0
    3.8949    0.2531    0.0000 C   0  0
    3.7124   -4.0030    0.0000 O   0  0
    3.1023   -5.3733    0.0000 C   0  0
    1.6105   -5.2165    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    9.1038    1.5009    0.0000 Cl  0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  8  1  6
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 22  1  0
 17 30  1  0
M  CHG  2  17   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19514

> <plate>
PLATE 010

> <well>
E18

> <supplier_cmpd_name>
Noscapine hydrochloride

> <ctcr_id>
11322

> <supplier_cmpd_id>
T0981

> <smiles>
c12[C@H]([C@@H]3c4c(C(=O)O3)c(c(cc4)OC)OC)[NH+](CCc2cc2c(c1OC)OCO2)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Noscapine hydrochloride",912-60-7,912607,UNII-TTN62ITH9I,UNIITTN62ITH9I,TTN62ITH9I,Teletux,Tucotine,Stilco,"Lyobex retard","Difmetus Kapseln","Tussicure P","Germose Noscapine","Opian hydrochloride",
"Vadebex hydrochloride","Coscopin hydrochloride",Ne,T0981}

> <pdid>

> <targets>
{"Opioid alkaloid"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{442329}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.1995   -6.0025    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3018   -3.7547    0.0000 C   0  0
    1.3044   -5.2556    0.0000 C   0  0
    0.0071   -6.0086    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19515

> <plate>
PLATE 010

> <well>
E19

> <supplier_cmpd_name>
Probenecid

> <ctcr_id>
4702

> <supplier_cmpd_id>
T0457

> <smiles>
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O

> <pd_targets>
{SLC22A6,UGT1A7,CA12,CA2,CA9,SLC22A11,ABCC2,TRPV2,SLC22A12,ALD,SLC22A8,SLCO1A1,SLC22A20,SLCO1A4,SLCO1C1,PANX1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Ion channel","Electrochemical transporter",Transferase,Lyase,"Primary active transporter","Voltage-gated ion channel","Other ion channel","SLC superfamily of solute carriers","ATP
-binding cassette","Transient receptor potential channel","SLC22 family of organic cation and anion transporters","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels","SLC superfamily of solute carriers","Carbonic anhydrases","ATP-binding cassette transporter family","Voltage-gated ion channels","Other ion channels","SLC22 famil
y of organic cation and anion transporters","ABCC subfamily","Transient Receptor Potential channels","SLCO family of organic anion transporting polypeptides","Connexins and Pannexins","Organic anion t
ransporters (OATs)","Urate transporter","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli",Disease,"Immune System","SLC-mediated transmembrane transport","Biological oxidations","Reversible hydration of carb
on dioxide","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Disorders of transmembrane transporters","Ion channel transport","Innate Immune System","Transport of bile salts and organ
ic acids","metal ions and amine compounds","Phase II - Conjugation of compounds","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","ABC transporter disorders","St
imuli-sensing channels","Transport of vitamins",nucleosides,"and related molecules","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Organic cation/anion
/zwitterion transport",Glucuronidation,"Regulation of gene expression by Hypoxia-inducible Factor","Defective ABCC2 causes DJS","TRP channels","Transport of organic anions",Inflammasomes,"Organic anio
n transport","The NLRP3 inflammasome"}

> <broad_targets>
{PANX1,SLC22A11,SLC22A6,SLC22A8,SLCO1C1}

> <broad_moa>
{"uricosuric blocker"}

> <synonyms>
{probenecid,57-66-9,57669,"4-(Dipropylsulfamoyl)benzoic acid","4(Dipropylsulfamoyl)benzoic acid","Probenecid acid",Benemid,Probecid,Benecid,Probenemid,Benuryl,Probalan,Probexin,Prolongine,Tubophan,Uri
cosid,Apurina,Proben,"Synergid R","p-(Dipropylsulfamoyl)benzoic acid","p(Dipropylsulfamoyl)benzoic acid",4-((dipropylami,4((dipropylami,T0457,SAM002554923,1500502,Prestw-542,Probenecid,CPD000058280,PR
OBENECID}

> <pdid>
PD001786

> <targets>
{Bacterial,HIV,TRP Channel}

> <classes>
{uricosuric,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8964   -0.7545    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 O   0  0
  -10.4003    1.4841    0.0000 N   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -14.2963   -0.7727    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0  1  0  0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4993    0.7205    0.0000 C   0  0
  -20.7984    1.4705    0.0000 C   0  0
  -20.7984    2.9705    0.0000 C   0  0
  -19.4994    3.7205    0.0000 C   0  0
  -18.2003    2.9706    0.0000 C   0  0
  -15.6059    2.9759    0.0000 C   0  0
  -14.3095    3.7304    0.0000 O   0  0
  -16.9081    3.7222    0.0000 N   0  0
  -16.9138    5.2230    0.0000 C   0  0
  -18.2159    5.9693    0.0000 C   0  0
  -18.2216    7.4692    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0994    2.6103    0.0000 F   0  0
    6.3987    3.3598    0.0000 C   0  0
    6.3987    4.8598    0.0000 F   0  0
    5.0998    4.1101    0.0000 F   0  0
    7.6987    2.6098    0.0000 C   0  0
    8.9980    3.3594    0.0000 O   0  0
    7.6987    1.1098    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19516

> <plate>
PLATE 010

> <well>
E20

> <supplier_cmpd_name>
DAMGO TFA (78123-71-4(Free base))

> <ctcr_id>
12676

> <supplier_cmpd_id>
T4411

> <smiles>
Oc2ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO)cc2.FC(F)(F)C(=O)O

> <pd_targets>
{OPRM1,OPRD1,OPRK1,NPBWR1,OPRL1,CCKBR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor","Neuropeptide receptor","Cholecystokinin recept
or"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors","Neuropeptide W/neuropeptide B receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","G alp
ha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (q) signalling events","Opioid Signalling","Peptide ligand-binding receptors","MECP2 reg
ulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and MAPK","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DAMGO (TFA)",HY-P0210B,HYP0210B,CS-0102269,CS0102269,T4411,"DAMGO TFA (78123-71-4(Free base))"}

> <pdid>
PD051671

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16757018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 N   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 N   0  0
   -7.7994   -1.4823    0.0000 C   0  0
   -7.8071   -2.9824    0.0000 C   0  0
   -9.1099   -3.7258    0.0000 C   0  0
  -10.4051   -2.9693    0.0000 C   0  0
  -10.3976   -1.4693    0.0000 C   0  0
   -9.0948   -0.7259    0.0000 C   0  0
  -11.7087   -3.7131    0.0000 C   0  0
  -11.7172   -5.2131    0.0000 F   0  0
  -13.0037   -2.9562    0.0000 F   0  0
  -13.0118   -4.4559    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  2  0
 29  7  1  0
 29 30  1  0
 30  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19517

> <plate>
PLATE 010

> <well>
E21

> <supplier_cmpd_name>
AMG-517

> <ctcr_id>
4839

> <supplier_cmpd_id>
T6379

> <smiles>
CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{AMG-517,AMG517,659730-32-2,659730322,"AMG 517",UNII-172V4FBZ75,UNII172V4FBZ75,CHEMBL229430,172V4FBZ75,BD-0082,BD0082,GTPL4129,"JMC503515 Compound 23",SCHEMBL1042780,BDBM20557,DTXSID90216178,HMS3653C0
7,HMS3886D11,AOB87374,BCP07380,EX-A2915,EXA2915,2210AH,s7115,ZINC14974132,AKOS015994535,CC,T6379,S7115}

> <pdid>
PD010615

> <targets>
{TRPV}

> <classes>
{Others}

> <pubchem_cids>
{16007367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 46  0  0  0  0            999 V2000
   25.1938    0.6204    0.0000 O   0  0
   22.6938    0.6204    0.0000 O   0  0
   20.1938    0.6204    0.0000 O   0  0
   17.6938    0.6204    0.0000 O   0  0
   15.1938    0.6204    0.0000 O   0  0
   12.6938    0.6204    0.0000 O   0  0
   10.1938    0.6204    0.0000 O   0  0
    7.6938    0.6204    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.4333    2.7514    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.3512    0.0080    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2560    7.2863    0.0000 C   0  0
   -6.9050    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2176    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5796   -7.5040    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 35 36  1  0
 35 37  1  0
 37 14  1  0
 27 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 38  1  0
 12 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 10  1  0
 48 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19518

> <plate>
PLATE 010

> <well>
E22

> <supplier_cmpd_name>
Ouabain octahydrate

> <ctcr_id>
216

> <supplier_cmpd_id>
T1318

> <smiles>
O.O.O.O.O.O.O.O.CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O

> <pd_targets>
{ATP1A2,ATP1B1,GMNN,ATP1A1,ATP1A3,ATP1A4,ATP1B2,ATP1B3,FXYD2,LMNA,PMP22,TP53,KLF5,AMPC,STAT3,KCNH2}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Ion channel","Primary active transporter",Hydrolase,"Voltage-gated ion channel","P-type ATPase","Potassium ch
annels","Sodium potassium ATPase","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,"Transcription factors","Voltage-gated ion channels","P-type ATPases","STAT transcription factors","Potassium channels","P2C P-type ATPases","Volta
ge-gated potassium channels",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Disease,"Muscle contraction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transcriptional regulation of granulopoiesis","Diseases of signal tran
sduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Mitotic G1 phase and G1/S transition","M Phase","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","G1/S DNA Damage Checkpoints","Signaling by FGFR in disease","Phase 3 - rapid repolarisation","SARS-CoV Infections","G1/S Transition","Mitotic Metaphase and Anaphase","p53-Dependent G1/
S DNA damage checkpoint","Signaling by FGFR1 in disease","Potential therapeutics for SARS","Activation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","FGFR1 
mutant receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation o
f the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{11018-89-6,11018896,LS-15273,LS15273,T1318,S4016,"Ouabain octahydrate",Ouabain}

> <pdid>
PD002643

> <targets>
{"Sodium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{22495228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
    2.5933   -6.0050    0.0000 O   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19519

> <plate>
PLATE 010

> <well>
F3

> <supplier_cmpd_name>
Epigallocatechin

> <ctcr_id>
16125

> <supplier_cmpd_id>
T2987

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Epigallocatechin,L-Epigallocatechin,HY-N0225,(-)-Epigallocatechin,(-)-Epigallocatechin}

> <pdid>
PD002159

> <targets>
{Autophagy,MMP}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19520

> <plate>
PLATE 010

> <well>
F4

> <supplier_cmpd_name>
Jaceosidin

> <ctcr_id>
12677

> <supplier_cmpd_id>
T3824

> <smiles>
COc1c(ccc(c1)c1cc(=O)c2c(c(c(cc2o1)O)OC)O)O

> <pd_targets>
{MAPK10,MAPK14,HSD17B2,TAS2R31}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,Oxidoreductase,"Taste family G protein-coupled receptor","Protein Kinase","Taste receptor (taste family GPCR)","CMGC protein kinase group","CMGC protein kinase MAPK 
family","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orphan and other 7TM receptors","Mitogen-activated pr
otein kinases (MAP kinases)","Taste 2 receptors","JNK subfamily","p38 subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Innate Immune System","Metabolism of lipids","Signaling by GPCR","Toll-like Receptor Cascades","Metabolism of steroids","GPCR downstream signalling",
"Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","G alpha (i) signalling events","MyD88 cascade initiated on plasma membrane","Estrogen biosynthesis","MAP kinase activation","MAP
K targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Jaceosidin,18085-97-7,18085977,"5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one","5,7Dihydroxy2(4hydroxy3methoxyphenyl)6methoxy4Hchromen4one","4',5,7-Trihydroxy-3',6-dimethoxyf
lavone","4',5,7Trihydroxy3',6dimethoxyflavone",CHEBI:66103,JACEOSIDINE,CHEMBL487601,SCHEMBL3960077,BDBM84984,DTXSID00171022,BCP10203,HY-N0831,HYN0831,5,7-dihydro,7dihydro,T3824}

> <pdid>
PD044526

> <targets>
{UGT}

> <classes>
{Metabolism}

> <pubchem_cids>
{5379096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 O   0  0
   -3.9055   -5.2465    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -2.6029    5.9967    0.0000 Cl  0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19521

> <plate>
PLATE 010

> <well>
F5

> <supplier_cmpd_name>
Vadadustat

> <ctcr_id>
12678

> <supplier_cmpd_id>
T4651

> <smiles>
Oc1cc(cnc1C(=O)NCC(=O)O)c2cccc(Cl)c2

> <pd_targets>
{EGLN1,HIF1AN,EGLN3,OGFOD1,VEGFA,A085R,EGLN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","TFAP2 (AP-2) family regulates transcrip
tion of growth factors and their receptors"}

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{Vadadustat,1000025-07-9,1000025079,AKB-6548,AKB6548,PG-1016548,PG1016548,UNII-I60W9520VV,UNIII60W9520VV,N-(5-(3-Chlorophenyl)-3-hydroxypyridine-2-carbonyl)glycine,N(5(3Chlorophenyl)3hydroxypyridine2c
arbonyl)glycine,B506,B-506,(5-(3-chlorophenyl)-3-hydroxypicolinoyl)glycine,(5(3chlorophenyl)3hydroxypicolinoyl)glycine,I60W9520VV,2-((5-(3-chlorophenyl)-3-hydroxypyridine-2-c,2((5(3chlorophenyl)3hydro
xypyridine2c,T4651}

> <pdid>
PD058840

> <targets>
{HIF-PH,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{23634441}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19522

> <plate>
PLATE 010

> <well>
F6

> <supplier_cmpd_name>
Monobenzone

> <ctcr_id>
4368

> <supplier_cmpd_id>
T0759

> <smiles>
Oc1ccc(OCc2ccccc2)cc1

> <pd_targets>
{FTL,LMNA,CYP2C19,HIF1A,ALOX15,CYP1A2,PTGS2,SLC6A2,PTGS1,TYR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Transcription factor",Transporter,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 fam
ily 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family",Cycloox
ygenase,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Membrane Trafficking",Mitotic,"Biological oxidations","Cellular responses to stress","Metabolism
 of lipids","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","M Phase","Phase I - Functionalization of compounds","Cellular r
esponse to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Fatty acid metabolism","Melanin biosynthesis","Golgi Associated Vesicle Biogenesis","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Defective SLC6A2
 causes orthostatic intolerance (OI)","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envel
ope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{RESTW91,Monobenzone,4-Benzyloxyphenol,4Benzyloxyphenol,103-16-2,103162,4-(Benzyloxy)phenol,4(Benzyloxy)phenol,"Hydroquinone monobenzyl ether",Benoquin,Benzoquin,"Monobenzyl hydroquinone",Leucodinine,
Monobenzon,Superlite,"Agerite alba","Hydroquinone benzyl ether",P-(BENZYLOXY)PHENOL,P(BENZYLOXY)PHENOL,Dermochinona,T0759,1503031,Prestw-912,MONOBENZONE}

> <pdid>
PD001105

> <targets>
{Others}

> <classes>
{depigmentor,Others}

> <pubchem_cids>
{7638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 17 23  1  0
 23  8  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19523

> <plate>
PLATE 010

> <well>
F7

> <supplier_cmpd_name>
Desidustat

> <ctcr_id>
12679

> <supplier_cmpd_id>
T5176

> <smiles>
OC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{Desidustat,1616690-16-4,1616690164,UNII-Y962PQA4KS,UNIIY962PQA4KS,Y962PQA4KS,"1,2-dihydroquinoline-3-carbonyl)glycine","1,2dihydroquinoline3carbonyl)glycine",N-(1-(cyclopropylmethoxy)-4-hydroxy-2-oxo
-,N(1(cyclopropylmethoxy)4hydroxy2oxo,"ZYAN1 compound","Desidustat (INN)",SCHEMBL15846922,BCP29692,EX-A2999,EXA2999,s9699,ZB1514,CS-8034,CS8034,BS-16050,BS16050,HY-10322,HY10322,T5176}

> <pdid>
PD102621

> <targets>
{HIF hydroxylase,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75593290}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19524

> <plate>
PLATE 010

> <well>
F8

> <supplier_cmpd_name>
Hexylresorcinol

> <ctcr_id>
3480

> <supplier_cmpd_id>
T0314

> <smiles>
CCCCCCc1ccc(O)cc1O

> <pd_targets>
{ALOX5,TSHR,TP53,CYP3A4,MAPT,PPO2,RORC,ALOX15,LEF,FTL,TYR,HTT,AMPC,TOP1,TGM2,PPO1,TYRP1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Protease,H
ydrolase,Isomerase,Aminoacyltransferase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Protein-glutamine glutamyl-transferase"
,"Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F memb
er 3","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","1.-.-.- Oxidoreductases","DNA topoisomerases","2.3.2.- Aminoacyltransferases",Lipo
xygenases,"Glycoprotein hormone receptors","CYP3 family","1F. Retinoic acid-related orphans","2.3.2.13 Transglutaminases"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of proteins","Metabolism of lipids","Infectious disease","Cell Cycle Check
points","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of amino acids and derivatives","Post-translational protein modification","Biosynth
esis of specialized proresolving mediators (SPMs)","Leishmania infection","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway
","Uptake and actions of bacterial toxins","trans-Golgi Network Vesicle Budding","Melanin biosynthesis",SUMOylation,"Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","p53-De
pendent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxi
ns","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishman
ia parasite infection","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP
2 expression and activity","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3-derived 13-series resolvins","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p5
3","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TYR}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{hexylresorcinol,4-Hexylresorcinol,4Hexylresorcinol,136-77-6,136776,"4-hexylbenzene-1,3-diol","4hexylbenzene1,3diol","4-Hexyl-1,3-benzenediol","4Hexyl1,3benzenediol",4-n-Hexylresorcinol,4nHexylresorci
nol,Antascarin,Ascaricid,Ascarinol,Oxana,p-Hexylresorcinol,pHexylresorcinol,Adrover,Caprokol,Hidesol,Crystoids,"1,3-Benzenediol, 4-hexyl-","1,3Benzenediol, 4hexyl",Prenso,T0314,1500330,Hexylresorcinol
,HEXYLRESORCINOL}

> <pdid>
PD002309

> <targets>
{Apoptosis,Bacterial,Glucosidase,Parasite}

> <classes>
{topical antiseptic,anthelmintic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19525

> <plate>
PLATE 010

> <well>
F9

> <supplier_cmpd_name>
Cinnamaldehyde

> <ctcr_id>
12088

> <supplier_cmpd_id>
T4S1551

> <smiles>
C1=CC=C(C=C1)C=CC=O

> <pd_targets>
{ALOX5,RORC,TRPA1,LMNA,FTSZ,XDH,STX1,ALDH1A1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel","Nuclear hormone rec
eptor subfamily 1","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Voltage-gated ion channels","1.-.-.- Oxidoreductases",Lipoxygenases,"1F. Retinoic acid-related orphans","Transient 
Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Ion channel transport",Mitotic,"Metabolism of nucleo
tides","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Stimuli-sensing channels","M Phase","Nucleobase catabolism","Phase I - Funct
ionalization of compounds","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","TRP channels","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesi
s of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"aldose reductase inhibitor","TRPV agonist"}

> <synonyms>
{3-phenylprop-2-enal,3phenylprop2enal,3-phenyl-propenal,3phenylpropenal,"Aldehyd skoricovy","Abion CA",formylstyrene,"NSC 16935",trans-Phenylacrolein,transPhenylacrolein,3-phenyl-prop-2-enal,ACMC-209c
ra,ACMC209cra,DSSTox_CID_4835,DSSToxCID4835,DSSTox-CID-4835,"DSSTox CID 4835","Propenaldehyde, 3-phenyl-","Propenaldehyde, 3phenyl",3-phenyl-2-propen-1-one,3phenyl2propen1one,3-phenylprop-2-en-,3pheny
lprop2en,T4S1551,T3S1553,Cinnamaldehyde,"Cinnamic aldehyde"}

> <pdid>
PD013956

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19526

> <plate>
PLATE 010

> <well>
F10

> <supplier_cmpd_name>
Calycosin

> <ctcr_id>
12680

> <supplier_cmpd_id>
T3923

> <smiles>
COc1ccc(cc1O)C3=COc2cc(O)ccc2C3=O

> <pd_targets>
{MAPT,NPC1,KDM4E,DYRK1A,RAB9A,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein",Transporter,"Epigenetic regulator",Enzyme,Eraser,Kinase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","CMGC protein
 kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Cell Cycle","Signal Transduction","DNA Repair","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance",Mitot
ic,"Signaling by Rho GTPases","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Mitotic G1 phase and G1/S transition","Rho GTPase
 cycle","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","LDL clearance","G0 and Early G1","RHOBTB GTPase Cycle","Resolution of AP sites via the multiple-
nucleotide patch replacement pathway","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Calycosin,20575-57-9,20575579,3'-hydroxyformononetin,3'hydroxyformononetin,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)chromen4one,UNII-09N3E8P7TA,UNII09N3E8
P7TA,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)4Hchromen4one,"3',7-dihydroxy-4'-methoxyisoflavone","3',7dihydroxy4'methoxyisoflavone",09N3E8P7TA,CHEBI:1
7793,7-hydroxy-3-(3,7hydroxy3(3,T3923}

> <pdid>
PD063804

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5280448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4458   -1.8433    0.0000 N   0  0
    7.5066   -2.8789    0.0000 C   0  0
    8.8261   -2.1656    0.0000 C   0  0
    8.5555   -0.6902    0.0000 N   0  0
    7.0687   -0.4917    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19527

> <plate>
PLATE 010

> <well>
F11

> <supplier_cmpd_name>
Molidustat

> <ctcr_id>
12681

> <supplier_cmpd_id>
T2652

> <smiles>
O=c1n([nH]cc1n1ccnn1)c1cc(ncn1)N1CCOCC1

> <pd_targets>
{EGLN3,EGLN1,EGLN2,HIF1AN,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN2}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{Molidustat,1154028-82-6,1154028826,"BAY 85-3934","BAY 853934","Molidustat (BAY85-3934)","Molidustat (BAY853934)",BAY85-3934,BAY853934,UNII-9JH486CZ13,UNII9JH486CZ13,"Molidustat(BAY 85-3934)","Molidus
tat(BAY 853934)",9JH486CZ13,2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one,2(6morpholin4ylpyrimidin4yl)4(triazol1yl)1Hpyrazol3one,2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2(6morph
olin4ylpyrimidin4yl)4(1,2,3-tr,3tr,T2652}

> <pdid>
PD012827

> <targets>
{PHD1,PHD2,PHD3,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{59603622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19528

> <plate>
PLATE 010

> <well>
F12

> <supplier_cmpd_name>
Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
T0473

> <smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{497-76-7,497767,Uvasol,Ursin,p-Arbutin,pArbutin,Arbutoside,"4-Hydroxyphenyl beta-D-glucopyranoside","4Hydroxyphenyl betaDglucopyranoside","p-Hydroxyphenyl beta-D-glucoside","pHydroxyphenyl betaDgluco
side",Ursi,beta-Arbutin,betaArbutin,"p-Hydroxyphenyl beta-D-glucopyranoside","pHydroxyphenyl betaDglucopyranoside",Hydroquinone-O-beta-D-glucopyranoside,HydroquinoneObetaDglucopyranoside,4-Hydroxyphen
yl-beta-D-,4HydroxyphenylbetaD,T0473,T4911,300539,Prestw-1026,Arbutin,alpha-Arbutin,ARBUTIN}

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 O   0  0
   -1.3018    8.2481    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 N   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -9.0971    0.7319    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  -10.3890   -1.5230    0.0000 C   0  0
  -10.3863   -3.0231    0.0000 N   0  0
  -11.6839   -3.7755    0.0000 N   0  0
  -12.9844   -3.0279    0.0000 C   0  0
  -12.9872   -1.5279    0.0000 C   0  0
  -11.6896   -0.7755    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19529

> <plate>
PLATE 010

> <well>
F13

> <supplier_cmpd_name>
MK-8617

> <ctcr_id>
11820

> <supplier_cmpd_id>
T4106

> <smiles>
COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)c1cnc([nH]c1=O)c1nnccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K861,MK-8617,MK8617,1187990-87-9,1187990879,UNII-39RRC0G27V,UNII39RRC0G27V,39RRC0G27V,"MK 8617",SCHEMBL3407165,BCP25371,EX-A1986,EXA1986,s8443,AKOS032960451,ZINC143933089,ACN-041446,ACN041446,CCG-269
164,CCG269164,AK670649,DA-14841,DA14841,DS-19919,DS19919,HY-101023,HY101023,CS-0020731,CS0020731,FT-0710163,FT0710163,T4106}

> <pdid>

> <targets>
{PHD1,PHD2,PHD3}

> <classes>
{Metabolism,Chromatin/Epigenetic}

> <pubchem_cids>
{44230662}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -2.3989    3.5086    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
  7 17  1  0
 17  4  2  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19530

> <plate>
PLATE 010

> <well>
F14

> <supplier_cmpd_name>
Mizoribine

> <ctcr_id>
605

> <supplier_cmpd_id>
T1188

> <smiles>
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O

> <pd_targets>
{HTT,BLM,ALDH1A1,GAA,KDM4E}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Biological oxidations","Diseases of metabolism","Generic Transcri
ption Pathway","Homology Directed Repair","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Transcriptional Regulation by MECP2","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Glycogen storage diseases","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","Glycogen storage dise
ase type II (GAA)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC289637,"NSC 289637;HE 69",SCHEMBL7119,CHEMBL165000,HMS3372M17,HMS3869H13,AKOS015895934,NSC-289637,AK162477,LS-13657,LS13657,NCI60_002375,NCI60002375,NCI60-002375,"NCI60 002375",FT-0630635,FT063063
5,FT-0652030,FT0652030,"1H-Imidazole-4-carboxamide, 5-hydroxy-1-.beta.-D-ribofuranosyl-","1HImidazole4carboxamide, 5hydroxy1.beta.Dribofuranosyl",T1188,S1384,Mizoribine}

> <pdid>
PD002689

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 F   0  0
   -3.8964    0.7545    0.0000 F   0  0
   -5.1966    0.0070    0.0000 F   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    2.5536    4.4230    0.0000 N   0  0
    2.0411    5.8141    0.0000 C   0  0
    3.2309    6.7275    0.0000 C   0  0
    4.4673    5.8782    0.0000 C   0  0
    4.0417    4.4399    0.0000 N   0  0
    3.1945    8.2253    0.0000 C   0  0
    4.4744    9.0075    0.0000 O   0  0
    1.8773    8.9431    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19531

> <plate>
PLATE 010

> <well>
F15

> <supplier_cmpd_name>
HIF-PHD Inhibitor II

> <ctcr_id>
11751

> <supplier_cmpd_id>
T3180

> <smiles>
c1c2c(cc(c1Cl)OC(F)(F)F)nc([nH]2)n1cc(cn1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IFPHD INHIBITOR I",JNJ-42041935,JNJ42041935,1193383-09-3,1193383093,UNII-T4PPL01131,UNIIT4PPL01131,CHEMBL3115312,T4PPL01131,"JNJ 42041935",SCHEMBL1192988,EX-A740,EXA740,BCP16311,BDBM50446900,MFCD255
41711,ZINC68199903,AKOS030260391,CS-4216,CS4216,NCGC00484069-01,NCGC0048406901,AK547071,BS-14602,BS14602,HY-12832,HY12832,J-,J,T3180,"HIF-PHD Inhibitor II"}

> <pdid>

> <targets>
{PHD1,PHD2,PHD3}

> <classes>
{Metabolism,Chromatin/Epigenetic}

> <pubchem_cids>
{45102710}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19532

> <plate>
PLATE 010

> <well>
F16

> <supplier_cmpd_name>
Deoxyarbutin

> <ctcr_id>
127

> <supplier_cmpd_id>
T6463

> <smiles>
Oc1ccc(OC2CCCCO2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{ARBUTI,Deoxyarbutin,53936-56-4,53936564,4-((Tetrahydro-2H-pyran-2-yl)oxy)phenol,4((Tetrahydro2Hpyran2yl)oxy)phenol,4-(oxan-2-yloxy)phenol,4(oxan2yloxy)phenol,"Tetrahydropyranyloxy phenol",4-(Tetrahyd
ro-2H-pyran-2-yloxy)phenol,4(Tetrahydro2Hpyran2yloxy)phenol,"Phenol, 4-((tetrahydro-2H-pyran-2-yl)oxy)-","Phenol, 4((tetrahydro2Hpyran2yl)oxy)",4-((2-Tetrahydropyranyl)oxy)phenol,4((2Tetrahydropyranyl
)oxy)phenol,MFCD099709,T6463,S4132}

> <pdid>
PD010428

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11745519}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    0.7390    8.7116    0.0000 C   0  0
   -0.7610    8.7069    0.0000 C   0  0
    0.9508   -6.4988    0.0000 C   0  0
    1.3101   -7.9371    0.0000 N   0  0
    0.0286   -8.7167    0.0000 C   0  0
   -1.1089   -7.7388    0.0000 N   0  0
   -0.5304   -6.3549    0.0000 O   0  0
   -0.0940  -10.2124    0.0000 C   0  0
    1.0684  -11.1526    0.0000 C   0  0
    0.8337  -12.6341    0.0000 C   0  0
   -0.5667  -13.1716    0.0000 C   0  0
   -1.7324  -12.2276    0.0000 C   0  0
   -1.4977  -10.7461    0.0000 C   0  0
   -0.8045  -14.6535    0.0000 O   0  0
   -2.2064  -15.1893    0.0000 C   0  0
   -2.4442  -16.6704    0.0000 F   0  0
   -3.3705  -14.2433    0.0000 F   0  0
   -3.6078  -15.7242    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19533

> <plate>
PLATE 010

> <well>
F17

> <supplier_cmpd_name>
BAY 87-2243

> <ctcr_id>
11404

> <supplier_cmpd_id>
T2488

> <smiles>
Cc1cc(nn1Cc1cc(ncc1)N1CCN(CC1)C1CC1)c1nc(no1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HIF1A}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"AY 87224",C26H26F3N7O2,"BAY 87-2243","BAY 872243",1227158-85-1,1227158851,BAY87-2243,BAY872243,bay-87-2243,bay872243,SCHEMBL2359661,CHEMBL4303384,AOB5910,BCP09519,EX-A2031,EXA2031,2255AH,NSC781016,N
SC795507,s7309,ZINC68206550,AKOS026750511,CCG-269886,CCG269886,NSC-781016,NSC-795507,NCGC00378636-03,NCGC0037863603,AK547118,BS-15,BS15,T2488}

> <pdid>
PD063208

> <targets>
{HIF-1¦Á,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{67377767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19534

> <plate>
PLATE 010

> <well>
F18

> <supplier_cmpd_name>
Hydroumbellic acid

> <ctcr_id>
12682

> <supplier_cmpd_id>
T3737

> <smiles>
OC(=O)CCc1c(O)cc(O)cc1

> <pd_targets>
{PPO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(2,4-dihydroxyphenyl)propanoic acid","3(2,4dihydroxyphenyl)propanoic acid",5631-68-5,5631685,"3-(2,4-Dihydroxyphenyl)propionic acid","3(2,4Dihydroxyphenyl)propionic acid","Hydroumbellic acid","Ben
zenepropanoic acid, 2,4-dihydroxy-","Benzenepropanoic acid, 2,4dihydroxy","2,4-Dihydroxybenzenepropanoic acid","2,4Dihydroxybenzenepropanoic acid",CHEMBL228155,3-(2,3(2,4-Dihydroxyphenyl)Propionic,4Di
hydroxyphenyl)Propionic,T3737}

> <pdid>
PD065360

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{96384}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.2951   -5.3602    0.0000 Na  0  3
    2.5490  -12.2198    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 F   0  0
   -3.8964   -0.7545    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2943   -8.3245    0.0000 O   0  0
   -0.4539   -9.6246    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
 23 24  1  0
 24 12  2  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19535

> <plate>
PLATE 010

> <well>
F19

> <supplier_cmpd_name>
Pantoprazole sodium

> <ctcr_id>
5093

> <supplier_cmpd_id>
T6929

> <smiles>
[Na+].COc1ccnc(C[S](=O)c2[n-]c3ccc(OC(F)F)cc3n2)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pantoprazole (sodium)",Pantoloc,Protonix,Pantecta,Zurcal,138786-67-1,138786671,"Protonix I.V.","BY1023 (sodium); SKF96022 (sodium)",Controloc,"Protonix DR","Protonix IV","PANTOPRAZOLE SODIUM SALT","
Pantoprazole sodium sesquihydrate","Protonix delayed-","Protonix delayed",T6929,T0161,SAM001246591,"Pantoprazole sodium","Pantoprazole Sodium Hydrate",CPD000469592}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23713799,15008962}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4959    3.7503    0.0000 C   0  0
   -7.7962    3.0025    0.0000 C   0  0
   -9.0940    3.7545    0.0000 C   0  0
   -9.0917    5.2545    0.0000 C   0  0
   -7.7914    6.0025    0.0000 C   0  0
   -6.4936    5.2504    0.0000 C   0  0
  -10.3895    6.0066    0.0000 O   0  0
   -7.7986    1.5025    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19536

> <plate>
PLATE 010

> <well>
F20

> <supplier_cmpd_name>
Glabridin

> <ctcr_id>
12683

> <supplier_cmpd_id>
T3403

> <smiles>
CC1(C=Cc2c(O1)ccc1c2OC[C@H](C1)c1c(cc(cc1)O)O)C

> <pd_targets>
{TYR,CYP3A4,PTPN1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Phosphatase,"Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 3A","Tyrosine protein phosphatase","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450",Phosphatases,"CYP3 family","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of amino acids and derivatives","Metabolism of lipids","RNA Polymerase II Transcription","Melanin biosynthesis","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Biosynthesis of maresins","MECP2 regulates neuronal receptors an
d channels","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Glabridin,59870-68-7,59870687,UNII-HOC5567T41,UNIIHOC5567T41,CHEBI:5369,HOC5567T41,MFCD03427694,"4-((3R)-8,8-DIMETHYL-2H,3H,4H,8H-PYRANO(2,3-F)CHROMEN-3-YL)BENZENE-1,3-DIOL","4((3R)8,8DIMETHYL2H,3H,4
H,8HPYRANO(2,3F)CHROMEN3YL)BENZENE1,3DIOL",GlaBioidin,glabridine;,MLS000697609,BIDD:ER0172,"Glabridin, analytical standard",SCHEMBL114869,T3403}

> <pdid>
PD041063

> <targets>
{"GABA Receptor",PPAR,"T1 tyrosinase","T3 tyrosinase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{124052}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    0.9255    6.6137    0.0000 O   0  0
    2.4129    6.4199    0.0000 C   0  0
    2.9890    5.0368    0.0000 C   0  0
    4.4475    4.6864    0.0000 C   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.2051    3.7579    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
  9 17  1  0
 17 18  2  3
 18  7  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
  6 23  1  0
 23  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19537

> <plate>
PLATE 010

> <well>
F21

> <supplier_cmpd_name>
Lificiguat

> <ctcr_id>
12684

> <supplier_cmpd_id>
T4381

> <smiles>
OCC1=CC=C(C2=NN(CC3=CC=CC=C3)C4=C2C=CC=C4)O1

> <pd_targets>
{HIF1A,HSD17B10,NFO,ALOX15,BLM,HPGD,GMNN,KDM4E,CYP2C19,TP53,NFKB1,PMP22,FFP,CHRM1,CYP3A4,CYP2D6,CYP2C9,PDE5A,ALDH1A1,LMNA,MAPT,NS1,GFER,TGR,CYP1A2,EPAS1,CREBBP,EP300,GUCY1A2,GUCY1B1,GUCY1A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein",Oxidoreductase,Hydrolase,Eraser,"Cytochrome P450",Tra
nsferase,"Family A G protein-coupled receptor",Phosphodiesterase,Writer,Lyase,"Lysine demethylase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Phos
phodiesterase 5","Cytochrome P450 family 1","Histone acetyltransferase","Guanylate cyclase","Jumonji domain-containing","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 3A","Cy
tochrome P450 family 2D","Phosphodiesterase 5A","Cytochrome P450 family 1A","p300/CBP family","Soluble guanylate cyclase","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 3A4","Cytochr
ome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Catalytic receptors",Lipoxygenases,"Pros
taglandin synthases","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","
CYP1 family","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"DNA Repair","Cell Cycle","Immune System","Developmental Biology","Signal Transduction",Hemostasis,"Neuronal System","Protein localization","Cellul
ar responses to stress","Metabolism of amino acids and derivatives","Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Cell Cycle Checkpoints","Cytokine Signaling
 in Immune system","Nervous system development","Signaling by GPCR","Platelet homeostasis","Transmission across Chemical Synapses","Mitochondrial protein import","Cellular response to hypoxia","Branch
ed-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds"
,"G1/S DNA Damage Checkpoints","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Nitric oxide stimulates guanylate cyclase","M Phase",
"Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoint","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","cGMP effects","Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Biosynt
hesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex",Xenobiotics,"p53-Dependent G1 DNA Damage Response","
Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of DPAn-3-derived protectins and resolvins"
,"Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like 
SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and s
trand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GUCY1A2,GUCY1A3,GUCY1B3,HIF1A}

> <broad_moa>
{"guanylyl cyclase activator"}

> <synonyms>
{"YC1 compound",yc-1,yc1,Lificiguat,170632-47-0,170632470,"YC 1",3-(5'-Hydroxymethyl-2'-furyl)-1-benzylindazole,3(5'Hydroxymethyl2'furyl)1benzylindazole,(5-(1-benzyl-1H-indazol-3-yl)furan-2-yl)methano
l,(5(1benzyl1Hindazol3yl)furan2yl)methanol,UNII-515CC1WPTE,UNII515CC1WPTE,154453-18-6,154453186,515CC1WPTE,CHEMBL333985,(5-(1-benzylindazol-3-yl)furan-2-yl)methanol,(5(1benzylindazol3yl)furan2yl)metha
nol,T4381}

> <pdid>
PD002590

> <targets>
{sGC,HIF-1¦Á,Guanylate Cyclase}

> <classes>
{Angiogenesis,GPCR/G Protein}

> <pubchem_cids>
{5712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   10.2000    0.3750    0.0000 Na  0  3
    7.7000    0.3750    0.0000 Na  0  3
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 P   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  5
    5.1992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  CHG  4   1   1   2   1   8  -1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19538

> <plate>
PLATE 010

> <well>
F22

> <supplier_cmpd_name>
Sodium etidronate

> <ctcr_id>
3258

> <supplier_cmpd_id>
T1210

> <smiles>
[Na+].[Na+].CC(O)([P](O)([O-])=O)[P](O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW86,"7414-83-7 (DISODIUM)","7414837 (DISODIUM)","sodium (1-hydroxyethane-1,1-diyl)bis(hydrogen phosphonate)","sodium (1hydroxyethane1,1diyl)bis(hydrogen phosphonate)",BCP9000614,Didronel,SCHEMBL1
515049,AKOS015892741,"Etidronate disodium",7414-83-7,7414837,"Sodium etidronate","Disodium etidronate","Sodium ethidronate","Sodium ethydron",T1210,1505537,Prestw-863,"ETIDRONATE DISODIUM","Etidronic 
acid, disodium salt"}

> <pdid>

> <targets>
{}

> <classes>
{"bone resorption inhibitor"}

> <pubchem_cids>
{42608872,78759292,23894}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19539

> <plate>
PLATE 010

> <well>
G3

> <supplier_cmpd_name>
Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
T2952

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.9144   -6.1912    0.0000 C   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7088    1.1126    0.0000 C   0  0
    0.5886    2.1101    0.0000 C   0  0
    0.8924    3.5790    0.0000 C   0  0
    2.3165    4.0504    0.0000 N   0  0
    3.4367    3.0528    0.0000 C   0  0
   10.7148    0.8042    0.0000 O   0  0
   10.7148   -0.6958    0.0000 C   0  0
    9.4155   -1.4453    0.0000 O   0  0
   12.0148   -1.4458    0.0000 C   0  0
   13.3148   -0.6958    0.0000 C   0  0
   14.6147   -1.4458    0.0000 C   0  0
   15.9140   -0.6962    0.0000 O   0  0
   14.6147   -2.9458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  4  2  0
 14 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19540

> <plate>
PLATE 010

> <well>
G4

> <supplier_cmpd_name>
Vonoprazan fumarate

> <ctcr_id>
7357

> <supplier_cmpd_id>
T2404

> <smiles>
CNCc1cc(c2ccccc2F)n(c1)S(=O)(=O)c3cccnc3.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK43,"Vonoprazan Fumarate",TAK-438,TAK438,1260141-27-2,1260141272,881681-01-2,881681012,"Vonoprazan fumurate","TAK 438","Vonoprazan Fumarate (TAK-438)","Vonoprazan Fumarate (TAK438)",UNII-4QW3X4AMLB,
UNII4QW3X4AMLB,"TAK-438 monofumarate","TAK438 monofumarate","1260141-27-2 (fumarate)","1260141272 (fumarate)",4QW3X4AMLB,MFCD18633280,"Vonoprazan monofumurate",Takec,S8016}

> <pdid>

> <targets>
{"Potassium Channel"}

> <classes>
{}

> <pubchem_cids>
{45375887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.5271   -5.6548    0.0000 C   0  0
    5.1017   -6.1219    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.5071   -8.7638    0.0000 C   0  0
    6.9997   -8.6148    0.0000 O   0  0
    4.8900  -10.1319    0.0000 N   0  0
    5.7654  -11.3509    0.0000 C   0  0
    5.1505  -12.7192    0.0000 C   0  0
    6.0279  -13.9358    0.0000 C   0  0
    7.5202  -13.7842    0.0000 C   0  0
    8.1352  -12.4161    0.0000 C   0  0
    7.2578  -11.1994    0.0000 C   0  0
    9.6283  -12.2644    0.0000 C   0  0
   10.5065  -13.4805    0.0000 F   0  0
   10.2428  -10.8961    0.0000 F   0  0
   11.1206  -12.1122    0.0000 F   0  0
    1.2518   -5.6362    0.0000 C   0  0
    0.8403   -4.1992    0.0000 C   0  0
   -0.6152   -3.8367    0.0000 C   0  0
   -1.6569   -4.9160    0.0000 C   0  0
   -1.2431   -6.3578    0.0000 C   0  0
    0.2124   -6.7203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 13 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19541

> <plate>
PLATE 010

> <well>
G5

> <supplier_cmpd_name>
HC-067047

> <ctcr_id>
8349

> <supplier_cmpd_id>
T4680

> <smiles>
Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4

> <pd_targets>
{TRPV4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV4}

> <broad_moa>
{"transient receptor potential channel antagonist"}

> <synonyms>
{C06704,HC-067047,HC067047,883031-03-6,883031036,"HC 067047",CHEMBL2133556,MLS006012019,GTPL4213,SCHEMBL15375795,AOB5050,DTXSID70372463,"ONC 212",HMS3743C07,BCP34020,BDBM50192821,MFCD01571257,s6637,ZI
NC20224140,AKOS024457974,CCG-254836,CCG254836,CS-5701,CS5701,MCULE-2422761478,MCULE2422761478,NC,T4680,4100}

> <pdid>
PD003568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2742550}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2531    0.0000 Cl  0  0
   -5.1966    3.0053    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19542

> <plate>
PLATE 010

> <well>
G6

> <supplier_cmpd_name>
Trichlormethiazide

> <ctcr_id>
677

> <supplier_cmpd_id>
T0114

> <smiles>
N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl

> <pd_targets>
{CA5A,CA7,CA13,CA4,AMPC,CA14,CA2,CA12,CA5B,CA6,CA9,CA1,SLC12A3,ATP1A1,LMNA,HTT}

> <pathway_gtopdb>
{Enzyme,Transporter,Lyase,Hydrolase,"Electrochemical transporter","Primary active transporter","SLC superfamily of solute carriers","P-type ATPase","SLC12 family of cation-coupled chloride transporter
s","Sodium potassium ATPase","Other nuclear protein","Unclassified protein"}

> <pathway_chembl>
{Enzymes,Transporters,"Carbonic anhydrases","SLC superfamily of solute carriers","P-type ATPases","SLC12 family of cation-coupled chloride transporters","P2C P-type ATPases",Na<sup>+</sup>/K<sup>+</su
p>-ATPases}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Immune System",Disease,"Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cellular respons
es to stress","Cytokine Signaling in Immune system","Disorders of transmembrane transporters","Infectious disease","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxi
a","Signaling by Interleukins","SLC transporter disorders","SARS-CoV Infections","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Defective SLC12A3 causes
 Gitelman syndrome (GS)","Potential therapeutics for SARS","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Cell Cycle","Gene expression
 (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Mitotic Anaphase","Regulat
ion of MECP2 expression and activity","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2,SLC12A1}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{trichlormethiazide,133-67-5,133675,Trichloromethiazide,Naqua,Metahydrin,Trichlormetazid,Achletin,Trichlormethiazid,Diu-Hydrin,DiuHydrin,Chlopolidine,Hydrotrichlorothiazide,Aponorin,Cretonin,Diurazida
,Diuroral,Fluitran,Gangesol,Intromene,Isestran,Schebit,T0114,1500590,Prestw-825,Trichlormethiazide,TRICHLORMETHIAZIDE}

> <pdid>
PD002106

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{5560}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19543

> <plate>
PLATE 010

> <well>
G7

> <supplier_cmpd_name>
Methyl syringate

> <ctcr_id>
12685

> <supplier_cmpd_id>
T3727

> <smiles>
COc1cc(cc(c1O)OC)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl syringate",884-35-5,884355,"Methyl 4-hydroxy-3,5-dimethoxybenzoate","Methyl 4hydroxy3,5dimethoxybenzoate","Methyl 3,5-dimethoxy-4-hydroxybenzoate","Methyl 3,5dimethoxy4hydroxybenzoate","Benzo
ic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester","Benzoic acid, 4hydroxy3,5dimethoxy, methyl ester","Syringic acid methyl ester",MFCD00017199,UNII-W5A196MP8A,UNIIW5A196MP8A,"methyl 4-hyd","methyl 4hyd
",T3727}

> <pdid>
PD004302

> <targets>
{hTRPA1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{70164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2032   -5.2072    0.0000 C   0  0
    5.6950   -5.3640    0.0000 C   0  0
    6.3051   -3.9936    0.0000 C   0  0  2  0  0  0
    7.2851   -5.1125    0.0000 C   0  0
    6.9388   -6.5588    0.0000 C   0  0
    8.2274   -7.3266    0.0000 O   0  0
    9.3558   -6.3382    0.0000 C   0  0
    8.7645   -4.9597    0.0000 C   0  0
    6.5989   -3.0378    0.0000 O   0  0
    2.6825   -4.6302    0.0000 O   0  0
    6.1092   -2.5922    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11  2  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 18 24  1  6
 15 25  1  1
 14 26  1  1
  5 27  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19544

> <plate>
PLATE 010

> <well>
G8

> <supplier_cmpd_name>
Rostafuroxin

> <ctcr_id>
12686

> <supplier_cmpd_id>
T2621

> <smiles>
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(CC[C@@]2(c1cocc1)O)O)C)O

> <pd_targets>
{ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","P-type ATPase","Sodium potassium ATPase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{Rostafuroxin,156722-18-8,156722188,"PST 2238",PST-2238,PST2238,"Rostafuroxin (PST 2238)",UNII-P848LCX62B,UNIIP848LCX62B,"24-Norchola-20,22-diene-3,14,17-triol, 21,23-epoxy-, (3beta,5beta,14beta)-","2
4Norchola20,22diene3,14,17triol, 21,23epoxy, (3beta,5beta,14beta)",P848LCX62B,"Rostafuroxin (INN)",rostafuroxine,"Rostafuroxin(PST 2238)",17-(3-,17(3,T2621}

> <pdid>
PD012995

> <targets>
{Na+/K+-ATPase}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{153976}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    8.1037   -2.5921    0.0000 C   0  0
    7.3541   -1.2929    0.0000 C   0  0
    6.3541   -1.2929    0.0000 C   0  0
    8.1041    0.0071    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0  2  0  0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.6062   -0.8620    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3503    3.9057    0.0000 O   0  0
    9.6034    2.6111    0.0000 N   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 N   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
   14.1043    2.6082    0.0000 C   0  0
   14.8565    3.9059    0.0000 O   0  0
   14.8530    1.3074    0.0000 C   0  0  2  0  0  0
   14.1030    0.0074    0.0000 C   0  0
   14.8527   -1.2919    0.0000 O   0  0
   16.3538    1.3044    0.0000 N   0  0
   17.1024    0.0036    0.0000 S   0  0
   16.3502   -1.2942    0.0000 O   0  0
   15.6024    0.0059    0.0000 O   0  0
   18.6032    0.0006    0.0000 C   0  0
   19.3506   -1.3000    0.0000 C   0  0
   18.5980   -2.5975    0.0000 Cl  0  0
   20.8506   -1.3030    0.0000 C   0  0
   21.6032   -0.0055    0.0000 C   0  0
   23.1032   -0.0085    0.0000 Cl  0  0
   20.8558    1.2951    0.0000 C   0  0
   19.3558    1.2981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19545

> <plate>
PLATE 010

> <well>
G9

> <supplier_cmpd_name>
GSK1016790A

> <ctcr_id>
12687

> <supplier_cmpd_id>
T6848

> <smiles>
CC(C)C[C@H](NC(=O)C1=CC2=C(S1)C=CC=C2)C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1

> <pd_targets>
{TRPV4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK1016790A,942206-85-1,942206851,GSK-1016790A,"GSK 1016790A",CHEMBL4461515,GSK101,GTPL4205,SCHEMBL5007988,DTXSID30635248,CHEBI:140524,EX-A1885,EXA1885,BDBM50525957,MFCD12912413,s8107,ZINC95571016,AK
OS030527025,CCG-270334,CCG270334,CS-5660,CS5660,NCGC00250409-01,NCGC0025040901,AC-33152,AC33152,HY-196,HY196,T6848}

> <pdid>
PD017842

> <targets>
{hTRPV4,mTRPV4}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{23630211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
   11.8542    1.3073    0.0000 C   0  0
   10.3542    1.3072    0.0000 C   0  0
    9.6042    0.0082    0.0000 C   0  0
    8.1042    0.0081    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1041    2.6062    0.0000 C   0  0
    9.6041    2.6062    0.0000 C   0  0
   10.3571    3.9045    0.0000 O   0  0
   11.8571    3.9024    0.0000 C   0  0
    7.3541    3.9052    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0  2  0  0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  5
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   14.3579    1.2029    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 16  1  0
 20 23  1  0
 23 24  1  0
M  CHG  2  18  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19546

> <plate>
PLATE 010

> <well>
G10

> <supplier_cmpd_name>
Esomeprazole Sodium

> <ctcr_id>
11108

> <supplier_cmpd_id>
T2686L

> <smiles>
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=C(C=C3)OC.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Esomeprazole Sodium",161796-78-7,161796787,C17H18N3NaO3S,3616AH,ANW-54597,ANW54597,MFCD19705377,QC-1534,QC1534,AK-54759,AK54759,W-6003,W6003,T2686L}

> <pdid>

> <targets>
{H+/K+-ATPase}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{46853837}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  0  0            999 V2000
    9.3851  -18.2267    0.0000 C   0  0
    8.7772  -16.8553    0.0000 N   0  0
    9.6613  -15.6435    0.0000 C   0  0
    7.2850  -16.6951    0.0000 C   0  0
    6.6768  -15.3230    0.0000 C   0  0
    6.0686  -13.9510    0.0000 C   0  0
    5.4604  -12.5789    0.0000 C   0  0
    3.9688  -12.4197    0.0000 C   0  0
    3.3609  -11.0484    0.0000 C   0  0
    4.2445   -9.8362    0.0000 C   0  0
    5.7361   -9.9955    0.0000 C   0  0
    6.3440  -11.3668    0.0000 C   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 N   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.1186   -6.1101    0.0000 N   0  0
   -4.6550   -7.5358    0.0000 C   0  0
   -5.4050   -8.8348    0.0000 C   0  0
   -4.6550  -10.1339    0.0000 C   0  0
   -3.1550  -10.1339    0.0000 C   0  0
   -2.4050   -8.8348    0.0000 C   0  0
   -3.1550   -7.5358    0.0000 C   0  0
   -2.6915   -6.1101    0.0000 S   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.0533   -0.4702    0.0000 O   0  0
    7.3249   -3.0538    0.0000 O   0  0
    1.8694  -10.8892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 22  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 42 43  1  0
 43 35  1  0
 18 44  1  0
 44 45  2  0
 44 46  1  0
  9 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19547

> <plate>
PLATE 010

> <well>
G11

> <supplier_cmpd_name>
A-1155463

> <ctcr_id>
12688

> <supplier_cmpd_id>
T6748

> <smiles>
CN(C)CC#Cc1cc(c(cc1)OCCCc1c(nc(s1)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2s1)C(=O)O)F

> <pd_targets>
{BCL2,HTR3A,BCL2L2,BCL2L1,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Ligand-gated ion channel","Miscellaneous ion channel","5HT3 receptor","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","Ion channels","B-cell lymphoma 2 (Bcl-2) protein family","Ligand-gated ion channels","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Immune System","Neuronal System",Disease,"Innate Immune System","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine S
ignaling in Immune system","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Neurotransmitter receptors and postsynaptic signal transmission","FLT3 signal
ing in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interleukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of 
FLT3 ITD mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{115546,A-1155463,A1155463,1235034-55-5,1235034555,CHEMBL3342332,SCHEMBL2501550,BCP18309,EX-A1060,EXA1060,BDBM50030754,MFCD29924714,s7800,ZINC163914635,CCG-270355,CCG270355,CS-5398,CS5398,BS-14688,BS1
4688,HY-19725,HY19725,Q27453707,3CQ,T6748}

> <pdid>
PD056975

> <targets>
{Bcl-xL,Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{59447577}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.0973   -1.8531    0.0000 Na  0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  5
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  4  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  1  0
 24 25  1  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19548

> <plate>
PLATE 010

> <well>
G12

> <supplier_cmpd_name>
Esomeprazole Magnesium

> <ctcr_id>
5525

> <supplier_cmpd_id>
T2686

> <smiles>
[Na+].COc1ccc2[n-]c(nc2c1)[S](=O)Cc3ncc(C)c(OC)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OMEPRAZOLE SODIUM",95510-70-6,95510706,"Esomeprazole Sodium","Omeprazole (sodium)",161796-78-7,161796787,HY-B0113A,HYB0113A,MFCD07802816,AKOS025401287,AK682477,B1388,CS-0014404,CS0014404,"H 168/68 s
odium","Omeprazole sodium (USAN)","95510-70-6 (sodium)","95510706 (sodium)",Andra,"Losec Sodium",(s)-omepra,(s)omepra,T2686,S2233,"Esomeprazole Magnesium"}

> <pdid>

> <targets>
{ATPase}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{12108541,10959536}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
    7.6990   -2.2511    0.0000 C   0  0
    7.6990   -3.7511    0.0000 C   0  0
    6.3997   -4.5007    0.0000 O   0  0
    8.9983   -4.5007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19549

> <plate>
PLATE 010

> <well>
G13

> <supplier_cmpd_name>
Gossypol acetic acid

> <ctcr_id>
5765

> <supplier_cmpd_id>
T2730

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O.CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OSSYPOLACETIC ACID COMPLE","Gossypol acetic acid","gossypol-Acetic acid","gossypolAcetic acid",12542-36-8,12542368,"Gossypol acetate","Acetate gossypol",866541-93-7,866541937,"Gossypol (acetic acid)
","(-)-Gossypol acetic acid","()Gossypol acetic acid","GOSSYPOL-ACETIC ACID COMPLEX","GOSSYPOLACETIC ACID COMPLEX",AT101,5453-04-3,5453043,"(S)-Gossypol (ace","(S)Gossypol (ace",T6396,T2730,1502099,"A
T101 acetate"}

> <pdid>

> <targets>
{}

> <classes>
{"male contraceptive"}

> <pubchem_cids>
{227456}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 69 77  0  0  1  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 O   0  0
    6.4791   -9.7579    0.0000 C   0  0  2  0  0  0
    7.7773  -10.5110    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  1  0  0  0
    9.0716  -12.7664    0.0000 C   0  0
    9.0664  -14.2663    0.0000 C   0  0  2  0  0  0
   10.3651  -15.0186    0.0000 O   0  0
   11.6664  -14.2708    0.0000 C   0  0
   11.6689  -12.7708    0.0000 C   0  0
   12.9644  -15.0226    0.0000 O   0  0
    7.7648  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7627  -16.5127    0.0000 O   0  0
    9.0609  -17.2657    0.0000 C   0  0  2  0  0  0
   10.3600  -16.5158    0.0000 O   0  0
   11.6591  -17.2658    0.0000 C   0  0  2  0  0  0
   12.9573  -16.5127    0.0000 C   0  0
   12.9552  -15.0127    0.0000 O   0  0
   11.6591  -18.7658    0.0000 C   0  0  1  0  0  0
   12.9581  -19.5158    0.0000 O   0  0
   10.3600  -19.5158    0.0000 C   0  0  2  0  0  0
   10.3600  -21.0158    0.0000 O   0  0
    9.0610  -18.7658    0.0000 C   0  0  1  0  0  0
    7.7620  -19.5158    0.0000 O   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    5.1667  -15.0029    0.0000 C   0  0
    6.4735  -12.7574    0.0000 O   0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 25  1  0
 34 35  1  1
 23 36  1  0
 36 37  1  1
 36 38  1  0
 38 16  1  0
 14 39  1  0
 39 40  1  6
 39 41  1  0
 41 10  1  0
  4 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 49 50  1  0
 51 50  1  1
 51 52  1  0
 52 46  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 51  1  0
 61 56  1  0
 61 62  1  6
 58 63  1  6
 63 64  2  3
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 63  1  0
 48 69  1  0
 69 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19550

> <plate>
PLATE 010

> <well>
G14

> <supplier_cmpd_name>
Lanatoside C

> <ctcr_id>
5486

> <supplier_cmpd_id>
T1670

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@
]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5

> <pd_targets>
{RORC,PAX8}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"cardiac glycoside"}

> <synonyms>
{"lanatoside C",17575-22-3,17575223,"Lanatosid C",Isolanid,UNII-5RR3JFZ771,UNII5RR3JFZ771,Cedilanid,Ceglunate,Celadigal,Celanid,Cetosanol,Isolanide,Lanimerck,5RR3JFZ771,"Digilanide C",Lanocide-C,Lanoc
ideC,Desacetyllanatoside,MFCD00869432,Celanidum,"Lanatosidum C","Lanatosido C",T1670,Prestw-656,"Lanatoside C"}

> <pdid>
PD001449

> <targets>
{Autophagy,Enterovirus}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{656630}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
   -7.7568   -4.4434    0.0000 C   0  0
   -7.8049   -5.9426    0.0000 C   0  0
   -9.0926   -6.7120    0.0000 C   0  0
   -6.4995   -5.2037    0.0000 C   0  0
   -5.2069   -5.9647    0.0000 C   0  0
   -5.2196   -7.4647    0.0000 C   0  0
   -6.5250   -8.2036    0.0000 C   0  0
   -7.8177   -7.4425    0.0000 C   0  0
   -6.5378   -9.7042    0.0000 C   0  0
   -5.2464  -10.4674    0.0000 C   0  0
   -5.2616  -11.9674    0.0000 C   0  0
   -6.5681  -12.7042    0.0000 C   0  0
   -6.5833  -14.2041    0.0000 Cl  0  0
   -7.8595  -11.9411    0.0000 C   0  0
   -7.8444  -10.4412    0.0000 C   0  0
   -3.9247   -8.2235    0.0000 C   0  0
   -2.6197   -7.4823    0.0000 N   0  0
   -1.3244   -8.2389    0.0000 C   0  0
   -0.0216   -7.4954    0.0000 C   0  0
   -0.0140   -5.9954    0.0000 N   0  0
   -1.3093   -5.2389    0.0000 C   0  0
   -2.6121   -5.9823    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1954   -3.0153    0.0000 C   0  0
    5.2033   -1.5153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 N   0  0
    7.7954   -3.0289    0.0000 S   0  0
    6.5004   -2.2719    0.0000 O   0  0
    7.8032   -1.5289    0.0000 O   0  0
    9.0914   -3.7857    0.0000 C   0  0
    9.0841   -5.2857    0.0000 C   0  0
   10.3794   -6.0420    0.0000 C   0  0
   11.6821   -5.2984    0.0000 C   0  0
   12.9766   -6.0579    0.0000 N   0  0
   12.9671   -7.5587    0.0000 C   0  0
   14.2616   -8.3181    0.0000 C   0  0
   14.2543   -9.8181    0.0000 C   0  0
   15.5496  -10.5745    0.0000 C   0  0
   16.8523   -9.8309    0.0000 O   0  0
   16.8597   -8.3310    0.0000 C   0  0
   15.5644   -7.5746    0.0000 C   0  0
   11.6895   -3.7984    0.0000 C   0  0
   10.3941   -3.0421    0.0000 C   0  0
   12.9914   -3.0517    0.0000 N   0  3
   12.9966   -1.5517    0.0000 O   0  0
   14.2880   -3.8058    0.0000 O   0  5
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 36 45  1  0
 45 46  2  0
 46 33  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 26 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 55  1  0
 59 60  2  0
 60 52  1  0
 50 61  2  0
 61 23  1  0
M  CHG  2  47   1  49  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19551

> <plate>
PLATE 010

> <well>
G15

> <supplier_cmpd_name>
ABT-199

> <ctcr_id>
2664

> <supplier_cmpd_id>
T2119

> <smiles>
CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+](=O)[O-])c(Oc7cnc8[nH]ccc8c7)c4

> <pd_targets>
{BCL2,BCL2L1,BCL2L2,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{HY-15531,HY15531,QC-11704,QC11704,Venetoclax,ABT-199,ABT199,1257044-40-8,1257044408,Venclexta,GDC-0199,GDC0199,"ABT 199",UNII-N54AIC43PW,UNIIN54AIC43PW,"GDC 0199",RG7601,"Venetoclax; Abt-199","Veneto
clax; Abt199","Venetoclax (ABT199)",RG-7601,N54AIC43PW,"ABT-199 (GDC-0199)","ABT199 (GDC0199)","Venetoclax (ABT-199)",venclyxto,BDBM189459,T2119,766270,16233,S8048}

> <pdid>
PD003393

> <targets>
{Bcl-2,Autophagy,Bcl-2 Family}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{49846579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 N   0  0
   -0.0092   -6.0025    0.0000 N   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19552

> <plate>
PLATE 010

> <well>
G16

> <supplier_cmpd_name>
Eniporide

> <ctcr_id>
11871

> <supplier_cmpd_id>
T2089

> <smiles>
Cc1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)n1cccc1

> <pd_targets>
{SLC9A3,SLC9A1,SLC9A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC09 family of sodium/hydrogen exchangers"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC9 family of sodium/hydrogen exchangers"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"SLC-mediated transmembrane transport","Metabolism of carbohydrates","Transport of inorganic cations/anions and amino acids/oligopeptides","Glycosaminoglycan
 metabolism","Sodium/Proton exchangers","Hyaluronan metabolism","Hyaluronan uptake and degradation"}

> <broad_targets>
{}

> <broad_moa>
{"sodium/hydrogen antiport inhibitor"}

> <synonyms>
{T2089,Eniporide}

> <pdid>
PD043651

> <targets>
{Na+/K+-ATPase}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{135743574}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.5721    0.1291    0.0000 C   0  0
   -3.9177   -1.2205    0.0000 O   0  0
   -6.0471    0.4021    0.0000 N   0  0
   -6.2433    1.8892    0.0000 C   0  0
   -7.5617    2.6046    0.0000 S   0  0
   -4.8896    2.5353    0.0000 S   0  0
   -7.1358   -0.6273    0.0000 C   0  0
   -8.5743   -0.1993    0.0000 C   0  0
   -9.6648   -1.2304    0.0000 C   0  0
  -11.1025   -0.8027    0.0000 O   0  0
   -9.3168   -2.6895    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19553

> <plate>
PLATE 010

> <well>
G17

> <supplier_cmpd_name>
FX1

> <ctcr_id>
11983

> <supplier_cmpd_id>
T4089

> <smiles>
C1=CC2=C(C=C1Cl)/C(=C/3\C(=O)N(C(=S)S3)CCC(=O)O)/C(=O)N2

> <pd_targets>
{BCL6}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","BTB (POZ) domain containing TFs"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","TP53 regul
ates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1426138-42-2,1426138422,FX1,"FX 1",CHEMBL4061302,SCHEMBL16321941,SCHEMBL16323186,CHEBI:133537,BCP20471,EX-A2025,EXA2025,s8591,CCG-268276,CCG268276,CS-7688,CS7688,MCULE-9785021905,MCULE9785021905,BS-1
5565,BS15565,HY-102027,HY102027,AK00783069,T4089}

> <pdid>
PD063732

> <targets>
{BCL-6}

> <classes>
{Apoptosis}

> <pubchem_cids>
{135886621}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
   -1.3217   -8.2302    0.0000 F   0  0
   -0.0113   -5.9867    0.0000 C   0  0
    1.2915   -5.2433    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9978   -2.2466    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  6 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19554

> <plate>
PLATE 010

> <well>
G18

> <supplier_cmpd_name>
Revaprazan hydrochloride

> <ctcr_id>
11109

> <supplier_cmpd_id>
T2405

> <smiles>
Cc1c(C)nc(Nc2ccc(F)cc2)nc1N1C(C)c2ccccc2CC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP4A}

> <broad_moa>
{"potassium-competitive acid antagonist"}

> <synonyms>
{"Revaprazan Hydrochloride",178307-42-1,178307421,Revanex,"Revaprazan HCl","Revaprazan (hydrochloride)",YH1885,Revaprazan,"Revaprazan Hydrochloride (USAN)",YH-1885,"178307-42-1 (HCl)","178307421 (HCl)
","Revaprazan hydrochloride (USAN)","SB 641257A","YH 1885",T2405,"Revaprazan hydrochloride"}

> <pdid>
PD072565

> <targets>
{H+/K+-ATPase,Bacterial,COX}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{204103}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 56  0  0  0  0            999 V2000
   -0.4397   -4.7263    0.0000 C   0  0
   -1.7072   -3.9241    0.0000 C   0  0
   -3.1045   -4.4697    0.0000 C   0  0
   -4.0551   -3.3095    0.0000 C   0  0
   -3.2454   -2.0468    0.0000 N   0  0
   -1.8112   -2.4405    0.0000 N   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
   -3.4845   -5.9216    0.0000 C   0  0
   -2.5028   -7.0490    0.0000 C   0  0
   -2.9908   -8.4674    0.0000 N   0  0
   -4.4631   -8.7540    0.0000 C   0  0
   -5.4475   -7.6222    0.0000 C   0  0
   -4.9595   -6.2038    0.0000 C   0  0
   -4.9514  -10.1731    0.0000 N   0  0
   -3.9688  -11.3066    0.0000 C   0  0
   -4.4591  -12.7242    0.0000 C   0  0
   -5.9319  -13.0085    0.0000 C   0  0
   -6.4222  -14.4261    0.0000 C   0  0
   -7.8950  -14.7103    0.0000 C   0  0
   -8.8776  -13.5770    0.0000 C   0  0
   -8.3873  -12.1593    0.0000 C   0  0
   -6.9145  -11.8751    0.0000 C   0  0
   -6.4242  -10.4575    0.0000 C   0  0
   -9.3728  -11.0273    0.0000 C   0  0
   -8.8850   -9.6089    0.0000 O   0  0
  -10.8460  -11.3138    0.0000 N   0  0
  -11.8314  -10.1819    0.0000 C   0  0
  -13.3116  -10.3271    0.0000 N   0  0
  -13.8953   -8.9462    0.0000 C   0  0
  -15.3129   -8.4559    0.0000 C   0  0
  -15.5971   -6.9831    0.0000 C   0  0
  -14.4638   -6.0005    0.0000 C   0  0
  -13.0461   -6.4908    0.0000 C   0  0
  -12.7619   -7.9636    0.0000 C   0  0
  -11.4777   -8.7372    0.0000 S   0  0
   -1.0293   -6.7636    0.0000 C   0  0
   -0.0452   -7.8956    0.0000 O   0  0
   -0.5405   -5.3454    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 17  8  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 44 45  1  0
 45 37  1  0
 19 46  1  0
 46 47  2  0
 46 48  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19555

> <plate>
PLATE 010

> <well>
G19

> <supplier_cmpd_name>
A-1331852

> <ctcr_id>
11943

> <supplier_cmpd_id>
T6749

> <smiles>
Cc1c(cnn1CC12CC3CC(C1)CC(C3)C2)c1c(nc(cc1)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2s1)C(=O)O

> <pd_targets>
{BCL2,BCL2L1}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Nucleotide-binding domain","leucine rich repeat containing receptor 
(NLR) signaling pathways","FLT3 signaling in disease",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{133185,A-1331852,A1331852,1430844-80-6,1430844806,CHEMBL3793424,"A 1331852",SCHEMBL14859048,GTPL11102,BCP18310,EX-A1061,EXA1061,BDBM50162797,NSC797172,s7801,ZINC205644260,CS-5565,CS5565,NSC-797172,HY
-19741,HY19741,T6749}

> <pdid>
PD061196

> <targets>
{BCL-XL,Bcl-W,Bcl-2,Mcl-1}

> <classes>
{Apoptosis}

> <pubchem_cids>
{71565985}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.3192   -0.2597    0.0000 C   0  0
    4.1500    0.6800    0.0000 C   0  0  1  0  0  0
    2.5200    0.3600    0.0000 C   0  0
    2.3100   -1.1700    0.0000 C   0  0
    1.3300   -1.6300    0.0000 C   0  0
    0.1900   -1.1200    0.0000 C   0  0
    0.0000    0.3600    0.0000 C   0  0
   -1.5600    0.8100    0.0000 C   0  0  2  0  0  0
   -3.0100    0.3400    0.0000 C   0  0
   -3.9100    1.5700    0.0000 C   0  0  2  0  0  0
   -5.4100    1.5671    0.0000 O   0  0
   -3.0100    2.8100    0.0000 C   0  0
   -1.5600    2.3300    0.0000 C   0  0  1  0  0  0
    0.0000    2.8600    0.0000 C   0  0  1  0  0  0
    1.1178    1.8598    0.0000 O   0  0
    0.3300    4.3600    0.0000 C   0  0
    2.3100    4.3400    0.0000 C   0  0
    2.6310    5.8738    0.0000 C   0  0
    2.2348    4.4271    0.0000 O   0  0
    4.1100    2.4200    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19556

> <plate>
PLATE 010

> <well>
G20

> <supplier_cmpd_name>
Brefeldin A

> <ctcr_id>
7964

> <supplier_cmpd_id>
T6062

> <smiles>
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)\C=C\C(=O)O1

> <pd_targets>
{NR0B1,THRB,PRNP,TGR,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Surface antigen",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hor
mone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","0B. DAX-like receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Developmental Biology","RNA Polymerase II Transcription","Post-translational protein modification","Nervous system development","Generic Tr
anscription Pathway",SUMOylation,"Axon guidance","Nuclear Receptor transcription pathway","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite out-growth","SUMOylation of intracellu
lar receptors","NCAM1 interactions"}

> <broad_targets>
{ARF1,CYTH2}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{"brefeldin A",Cyanein,Decumbin,NSC56310,NSC89671,20350-15-6,20350156,SMR001565520,MLS002701937,MLS002702862,NSC107456,NSC244390,"B 174987","(+)-4-epi-Brefeldin A","(+)4epiBrefeldin A",SCHEMBL4345242,
CHEMBL1734306,60132-23-2,60132232,BFA,CP-0070,CP0070,J3.554.023G}

> <pdid>
PD003694

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
   21.5193   10.4226    0.0000 C   0  0
   20.7795    9.1177    0.0000 N   0  0
   19.2795    9.1064    0.0000 C   0  0
   21.5392    7.8234    0.0000 S   0  0
   22.2796    9.1279    0.0000 O   0  0
   23.0392    7.8346    0.0000 O   0  0
   20.7990    6.5178    0.0000 N   0  0
   21.5591    5.2247    0.0000 C   0  0
   20.8193    3.9198    0.0000 C   0  0
   19.3193    3.9079    0.0000 N   0  0
   18.5592    5.2012    0.0000 C   0  0
   19.2990    6.5060    0.0000 C   0  0
   18.5771    2.6036    0.0000 C   0  0
   19.3352    1.3093    0.0000 C   0  0
   18.5933    0.0056    0.0000 C   0  0
   17.0933   -0.0039    0.0000 C   0  0
   16.3483   -1.3068    0.0000 O   0  0
   14.8475   -1.3140    0.0000 C   0  0
   14.1038   -2.6146    0.0000 C   0  0
   12.6264   -2.7855    0.0000 C   0  0
   12.2979   -4.2361    0.0000 C   0  0
   10.9231   -4.8361    0.0000 C   0  0
   13.5959   -4.9879    0.0000 N   0  0
   14.7120   -3.9858    0.0000 N   0  0
   16.1788   -4.2998    0.0000 C   0  0
   11.6220   -1.6704    0.0000 C   0  0
   12.0853   -0.2438    0.0000 C   0  0
   11.0815    0.8708    0.0000 C   0  0
    9.6143    0.5587    0.0000 C   0  0
    9.1510   -0.8680    0.0000 C   0  0
   10.1549   -1.9825    0.0000 C   0  0
    9.4057   -3.2811    0.0000 N   0  0
   10.0128   -4.6509    0.0000 C   0  0
    9.1293   -5.8641    0.0000 C   0  0
    9.7374   -7.2362    0.0000 N   0  0
    8.8561   -8.4501    0.0000 C   0  0
    9.4667   -9.8203    0.0000 C   0  0
   10.9585   -9.9766    0.0000 O   0  0
   11.8398   -8.7628    0.0000 C   0  0
   11.2293   -7.3926    0.0000 C   0  0
    7.9384   -2.9695    0.0000 C   0  0
    6.8155   -3.9613    0.0000 C   0  0
    5.3932   -3.4849    0.0000 O   0  0
    7.1137   -5.4313    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   16.3352    1.2905    0.0000 C   0  0
   17.0771    2.5942    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 32 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 41 45  2  0
 45 30  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 50  1  0
 59 54  1  0
 16 60  1  0
 60 61  2  0
 61 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19557

> <plate>
PLATE 010

> <well>
G21

> <supplier_cmpd_name>
A-1210477

> <ctcr_id>
12689

> <supplier_cmpd_id>
T2632

> <smiles>
CN(C)S(=O)(=O)N1CCN(CC1)c1ccc(OCc2c(c(C)nn2C)c2cccc3c2n(CCN2CCOCC2)c(C(=O)O)c3CCCOc2cccc3ccccc23)cc1

> <pd_targets>
{MCL1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-4 and Interleukin-13 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{121047,A-1210477,A1210477,1668553-26-1,1668553261,CHEMBL3417704,"mc1 Inhibitor",SCHEMBL19741638,AOB5551,HMS3674M21,"A1210477 HCl",BCP15988,EX-A1582,EXA1582,"A 1210477 HCl","A-1210477 HCl",BDBM5007816
3,MFCD28399118,NSC784817,s7790,"A-1210477(MC1 INHIBITOR","A1210477(MC1 INHIBITOR",AKOS026750573,ZINC203551,T2632}

> <pdid>
PD012847

> <targets>
{Mcl-1,Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{66575373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
    5.1667  -15.0029    0.0000 C   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  2  0  0  0
    9.0715  -12.7664    0.0000 C   0  0
    9.0664  -14.2664    0.0000 C   0  0  2  0  0  0
   10.3628  -15.0208    0.0000 O   0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7596  -16.5119    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 O   0  0
    5.1800   -7.5079    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 O   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
  4 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  1
 15 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 24 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 32  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 37  1  0
 47 42  1  0
 47 48  1  6
 44 49  1  6
 49 50  2  3
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 49  1  0
 34 55  1  0
 55 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19558

> <plate>
PLATE 010

> <well>
G22

> <supplier_cmpd_name>
Digoxin

> <ctcr_id>
4482

> <supplier_cmpd_id>
T1194

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

> <pd_targets>
{GLA,ATP1A2,ATP1A3,RORC,ATP1A1,LMNA,TP53,REP,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,RECQL,LEF,SLCO1A4,SLCO1B1,STAT3,PAX8,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Unclassified protein",Hydrolase,"Primary active transporter","Nuclear receptor",Protease,Transferase,"Electrochemical transporter","
P-type ATPase","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","SLC superfamily of solute carriers","Sodium potassium ATPase","Nuclear hormone receptor subfamily 1 group 
F","Cysteine protease CA clan","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A
 family","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets","Nuclear hormone receptors","P-type ATPases","Anti-infective targets","SLC superfamily of solute carriers","Transcription factors","1F. Retinoic acid-re
lated orphans","P2C P-type ATPases","Viral protein targets","SLCO family of organic anion transporting polypeptides","STAT transcription factors",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Coronavirus (CoV
) proteins"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Diseases of signal tr
ansduction by growth factor receptors and second messengers","Sphingolipid metabolism","Generic Transcription Pathway","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Uptake and actions
 of bacterial toxins","Metabolism of steroids","Signaling by FGFR in disease","Glycosphingolipid metabolism","Transcriptional regulation by RUNX3","Potential therapeutics for SARS","Mitotic Metaphase 
and Anaphase","p53-Dependent G1/S DNA damage checkpoint","SARS-CoV-2 Infection","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","Signaling by FGFR1 in disease","RUNX3 Regu
lates Immune Response and Cell Migration","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","SARS-CoV-2 Genome Replication and Transcription","Recycling of bile acids and salts","FGFR1 mutant 
receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replication of the SARS-CoV-2 genome","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE)
 Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{RESTW43,"RESTW 43",digoxin,20830-75-5,20830755,"20830 75 5",Lanoxin,12beta-Hydroxydigitoxin,12betaHydroxydigitoxin,"12beta Hydroxydigitoxin",Dilanacin,Lanoxicaps,Digacin,Davoxin,Digosin,Rougoxin,Cord
ioxil,"Digoxin Pediatric",CHEBI:4551,MLS00006,Prestw-437,Digoxin}

> <pdid>
PD002372

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2724385}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 78 85  0  0  1  0            999 V2000
   20.2593    0.9188    0.0000 Na  0  3
   13.8889   -2.5461    0.0000 C   0  0
   12.5932   -3.3018    0.0000 C   0  0
   12.6003   -4.8018    0.0000 O   0  0
   11.2904   -2.5567    0.0000 O   0  0
   11.2833   -1.0559    0.0000 C   0  0
   12.5790   -0.3002    0.0000 C   0  0
    9.9805   -0.3108    0.0000 C   0  0
    8.6848   -1.0665    0.0000 C   0  0
    9.9734    1.1900    0.0000 C   0  0
   11.2692    1.9457    0.0000 O   0  0
    8.6706    1.9351    0.0000 O   0  0
    8.6636    3.4359    0.0000 C   0  0
    7.3600    4.1800    0.0000 C   0  0  1  0  0  0
    8.5200    4.9500    0.0000 C   0  0  1  0  0  0
    9.4012    4.4773    0.0000 O   0  0
    8.5200    6.5000    0.0000 C   0  0  1  0  0  0
    5.7200    3.5100    0.0000 O   0  0
    7.3600    2.5200    0.0000 C   0  0  2  0  0  0
    6.1500    1.7500    0.0000 C   0  0
    4.9700    2.5200    0.0000 C   0  0  2  0  0  0
    4.9681    1.5200    0.0000 C   0  0
    4.9700    4.1800    0.0000 C   0  0
    3.7800    4.9500    0.0000 C   0  0
    2.5900    4.1800    0.0000 C   0  0
    2.5900    2.5200    0.0000 C   0  0  1  0  0  0
    3.7800    1.7500    0.0000 C   0  0  2  0  0  0
    3.7546    2.7497    0.0000 C   0  0
    3.7800    0.2000    0.0000 C   0  0
    2.5900   -0.5500    0.0000 C   0  0
    1.3900    0.2000    0.0000 C   0  0  2  0  0  0
    1.3900    1.7500    0.0000 C   0  0  1  0  0  0
    1.3929    3.2500    0.0000 C   0  0
    0.2000    2.5200    0.0000 C   0  0
   -0.9800    1.7500    0.0000 C   0  0
   -0.9800    0.2000    0.0000 C   0  0  2  0  0  0
   -2.2759   -0.5585    0.0000 O   0  0
   -3.5810    0.1826    0.0000 C   0  0  2  0  0  0
   -3.5882    1.6826    0.0000 O   0  0
   -4.8907    2.4265    0.0000 C   0  0  2  0  0  0
   -4.8947    3.9273    0.0000 C   0  0
   -5.7622    4.4247    0.0000 O   0  5
   -3.5982    4.6816    0.0000 O   0  0
   -6.1862    1.6704    0.0000 C   0  0  1  0  0  0
   -7.4880    2.4173    0.0000 O   0  0
   -8.7862    1.6643    0.0000 C   0  0  1  0  0  0
   -8.7802    0.1642    0.0000 O   0  0
  -10.0761   -0.5911    0.0000 C   0  0  2  0  0  0
  -10.0670   -2.0919    0.0000 C   0  0
  -11.3609   -2.8506    0.0000 O   0  0
  -11.3782    0.1536    0.0000 C   0  0  1  0  0  0
  -12.6742   -0.6016    0.0000 O   0  0
  -11.3843    1.6536    0.0000 C   0  0  2  0  0  0
  -12.6864    2.3984    0.0000 O   0  0
  -10.0883    2.4089    0.0000 C   0  0  1  0  0  0
  -10.0945    3.9089    0.0000 O   0  0
   -6.1791    0.1704    0.0000 C   0  0  2  0  0  0
   -7.4746   -0.5857    0.0000 O   0  0
   -4.8766   -0.5735    0.0000 C   0  0  1  0  0  0
   -4.8726   -2.0743    0.0000 O   0  0
   -6.1699   -2.8290    0.0000 C   0  0  2  0  0  0
   -7.4700   -2.0806    0.0000 O   0  0
   -8.7681   -2.8322    0.0000 C   0  0
   -8.7662   -4.3322    0.0000 C   0  0  1  0  0  0
  -10.0643   -5.0838    0.0000 O   0  0
   -7.4662   -5.0806    0.0000 C   0  0  2  0  0  0
   -7.4644   -6.5806    0.0000 O   0  0
   -6.1681   -4.3290    0.0000 C   0  0  1  0  0  0
   -4.8682   -5.0774    0.0000 O   0  0
    0.2000   -0.5500    0.0000 C   0  0  1  0  0  0
    1.5132   -1.2750    0.0000 C   0  0
   -1.1013   -1.2617    0.0000 C   0  0
   -1.1460   -2.2607    0.0000 O   0  0
    6.1500    4.9500    0.0000 C   0  0  2  0  0  0
    6.1500    6.5000    0.0000 C   0  0
    7.3600    7.3700    0.0000 C   0  0  2  0  0  0
    8.6771    8.0878    0.0000 C   0  0
    6.0577    8.1143    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  6
 19 18  1  6
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  3
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 21  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 26  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  1
 41 42  1  0
 41 43  2  0
 40 44  1  0
 44 45  1  6
 46 45  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 48 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 46  1  0
 55 56  1  1
 44 57  1  0
 57 58  1  1
 57 59  1  0
 59 38  1  0
 59 60  1  6
 61 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  1  1
 66 68  1  0
 68 61  1  0
 68 69  1  6
 36 70  1  0
 70 31  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 23 74  1  0
 74 14  1  0
 74 75  1  6
 75 76  1  0
 76 17  1  0
 76 77  1  6
 76 78  1  0
M  CHG  2   1   1  42  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19559

> <plate>
PLATE 010

> <well>
H3

> <supplier_cmpd_name>
Sodium Aescinate

> <ctcr_id>
11160

> <supplier_cmpd_id>
T3027

> <smiles>
[Na+].CC(=O)OC(C)C(C)C(=O)OC[C@@]98[C@@H](O)[C@H]7O[C@@H]9C[C@]6(C)C(=CC[C@H]5[C@@]6(C)CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]3O[C@H](C([O-])=O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3
O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]4(C)CO)[C@@H]8C[C@@]7(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3027,"Sodium Aescinate"}

> <pdid>

> <targets>
{HIF-1¦Á}

> <classes>
{Angiogenesis,Chromatin/Epigenetic}

> <pubchem_cids>
{133640196}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2911    8.2504    0.0000 O   0  0
    3.9051    8.2503    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 13 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19560

> <plate>
PLATE 010

> <well>
H4

> <supplier_cmpd_name>
Oxyresveratrol

> <ctcr_id>
12690

> <supplier_cmpd_id>
T3S1068

> <smiles>
C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O

> <pd_targets>
{CYP1B1,ALOX5,PTBB,MMP2,PTPN22,CYP1A1,PTGS1,PTPA,BCHE,STK33,TYR,PTPN1,PPO2,SYNJ2}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,Hydrolase,Protease,Phosphatase,Kinase,"Cytochrome P450 family 1","Metallo protease","Protein Phosphatase","Protein Kinase","Cytochrome P450 family 1B","Metallo
 protease MAM clan","Tyrosine protein phosphatase","Cytochrome P450 family 1A","CAMK protein kinase group","Cytochrome P450 1B1","Metallo protease M10A subfamily","Cytochrome P450 1A1","CAMK protein k
inase unique family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Peptidases and proteinases",Phosphatases,"Acetylcholine turnover","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Inositol phosphate turnover","CYP1
 family",Lipoxygenases,"MA: Metallo (M) Peptidases","Protein tyrosine phosphatases non-receptor type (PTPN)",Cyclooxygenase,"CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate
 phosphatases","M10: Matrix metallopeptidase","CAMK-unique family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Biological oxidations","Metabolism of lipids","Nervous system development","Adaptive Immune System","Infe
ctious disease","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ax
on guidance","TCR signaling","Fatty acid metabolism","Infection with Mycobacterium tuberculosis","Phospholipid metabolism","Melanin biosynthesis","Generic Transcription Pathway","Cytochrome P450 - arr
anged by substrate type","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Phosphorylation of CD3 and TCR zeta chains","Arachidonic acid metabolism","Response of Mtb to phagocytosis","Glycero
phospholipid biosynthesis","Transcriptional Regulation by MECP2","PI Metabolism","Endogenous sterols","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells",Xenobiotics,"Synthesis of P
rostaglandins (PG) and Thromboxanes (TX)","Suppression of phagosomal maturation","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Synthesis of PIPs at the plasma membrane","Biosynt
hesis of DPAn-3-derived 13-series resolvins","Blockage of phagosome acidification"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,3',4,5'-Tetrahydroxystilbene","2,3',4,5'Tetrahydroxystilbene",AKOS025243670,AK158555,FT-0651695,FT0651695,T3S1068,Oxyresveratrol}

> <pdid>
PD019315

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{73197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4988    0.0000 O   0  0
    3.9055    5.2465    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19561

> <plate>
PLATE 010

> <well>
H5

> <supplier_cmpd_name>
FG-2216

> <ctcr_id>
11740

> <supplier_cmpd_id>
T2445

> <smiles>
Clc1nc(c(O)c2c1cccc2)C(=O)NCC(=O)O

> <pd_targets>
{BBOX1,FTO,EGLN1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Cellular responses to external stimuli","Metabolism of amino acids and derivatives","DNA Damage Reversal","Cellular responses to stress","Carnitine synthesis","Reversal of al
kylation damage by DNA dioxygenases","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,HIF1A}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G221,FG-2216,FG2216,223387-75-5,223387755,N-((1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL)GLYCINE,N((1CHLORO4HYDROXYISOQUINOLIN3YL)CARBONYL)GLYCINE,UNII-RU921DS4Z5,UNIIRU921DS4Z5,CHEMBL426560,IOX3;YM
311,N-((1-Chloro-4-hydroxy-3-isoquinolinyl)carbonyl)glycine,N((1Chloro4hydroxy3isoquinolinyl)carbonyl)glycine,RU921DS4Z5,Glycine,N-((1-chloro-4-hydroxy-3-isoquinolinyl)carbonyl,N((1chloro4hydroxy3isoq
uinolinyl)carbonyl,T2445}

> <pdid>
PD004212

> <targets>
{PHD2,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6914666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
  5 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19562

> <plate>
PLATE 010

> <well>
H6

> <supplier_cmpd_name>
Acetylhydroquinone

> <ctcr_id>
12691

> <supplier_cmpd_id>
TCS2170

> <smiles>
CC(=O)C1=C(C=CC(=C1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{490-78-8,490788,"2',5'-DIHYDROXYACETOPHENONE","2',5'DIHYDROXYACETOPHENONE","1-(2,5-Dihydroxyphenyl)ethanone","1(2,5Dihydroxyphenyl)ethanone","2,5-Dihydroxyacetophenone","2,5Dihydroxyacetophenone",2-A
cetylhydroquinone,2Acetylhydroquinone,Quinacetophenone,Acetylhydroquinone,"Ethanone, 1-(2,5-dihydroxyphenyl)-","Ethanone, 1(2,5dihydroxyphenyl)","1-(2,5-dihydroxyphenyl)ethan-1-one","1(2,5dihydroxyphe
nyl)ethan1one",Acet,TCS2170}

> <pdid>
PD088059

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{10279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 20  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6016   -2.9971    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  3
    1.2993    3.7521    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5978    6.0037    0.0000 Cl  0  0
   -1.2999    3.7508    0.0000 C   0  0
   -1.3014    5.2516    0.0000 C   0  0
   -2.6007    6.0012    0.0000 Cl  0  0
   -0.0007    4.5008    0.0000 O   0  5
    7.6078    0.0006    0.0000 Cl  0  0
    5.1078    0.0006    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  6
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
M  CHG  2  13   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19563

> <plate>
PLATE 010

> <well>
H7

> <supplier_cmpd_name>
PX-478 2HCl

> <ctcr_id>
11503

> <supplier_cmpd_id>
T6961

> <smiles>
c1cc(ccc1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl

> <pd_targets>
{HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"X478 2HC",PX-478,PX478,685898-44-6,685898446,"PX-478 2HCl","PX478 2HCl",UNII-T23U22X160,UNIIT23U22X160,"PX 478","PX-478 HCl","PX478 HCl",CHEMBL4061538,T23U22X160,"685898-44-6 (HCl)","685898446 (HCl)
","L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoaMino)-, (Hydrochloride) (1","LPhenylalanine, 4(bis(2chloroethyl)oxidoaMino), (Hydrochloride) (1","PX-478 dihydrochloride","PX478 dihydrochloride",4-(Bis(
2-chloroethyl),4(Bis(2chloroethyl),T6961}

> <pdid>
PD062187

> <targets>
{HIF-1¦Á,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11234794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19564

> <plate>
PLATE 010

> <well>
H8

> <supplier_cmpd_name>
Stearic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T2P2923

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    3.9055    5.2465    0.0000 O   0  0
    2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19565

> <plate>
PLATE 010

> <well>
H9

> <supplier_cmpd_name>
Roxadustat

> <ctcr_id>
4137

> <supplier_cmpd_id>
T2515

> <smiles>
Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12

> <pd_targets>
{EGLN1,FTO,A085R,EGLN2,EGLN3,P4HTM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","DNA Damage Reversal","Cellular response to hypoxia","Reversal of alkylation damage by DNA dioxygenases","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,EGLN3}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G459,Roxadustat,FG-4592,FG4592,808118-40-3,808118403,"Roxadustat (FG-4592)","Roxadustat (FG4592)",N-((4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)glycine,N((4Hydroxy1methyl7phenoxy3isoquino
linyl)carbonyl)glycine,ASP1517,UNII-X3O30D9YMX,UNIIX3O30D9YMX,"Glycine, N-((4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)-","Glycine, N((4hydroxy1methyl7phenoxy3isoquinolinyl)carbonyl)",2-((4
-hydroxy-1-methyl-7,2((4hydroxy1methyl7,T2515,S1007}

> <pdid>
PD011194

> <targets>
{HIF,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11256664}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  5 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19566

> <plate>
PLATE 010

> <well>
H10

> <supplier_cmpd_name>
4-Methoxysalicylaldehyde

> <ctcr_id>
12692

> <supplier_cmpd_id>
T2A2524

> <smiles>
COC1=CC(=C(C=C1)C=O)O

> <pd_targets>
{TYR,TRIM33,TRIM24}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and seco
nd messengers","Melanin biosynthesis","Generic Transcription Pathway","Signaling by FGFR in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Signaling by FGFR1 in disease","Downr
egulation of SMAD2/3:SMAD4 transcriptional activity","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYSALICYLALDEHYD,2-Hydroxy-4-methoxybenzaldehyde,2Hydroxy4methoxybenzaldehyde,673-22-3,673223,4-Methoxysalicylaldehyde,4Methoxysalicylaldehyde,"Benzaldehyde, 2-hydroxy-4-methoxy-","Benzaldehyde,
 2hydroxy4methoxy",4-Methoxysalicyaldehyde,4Methoxysalicyaldehyde,2-Hydroxy-4-methoxy-benzaldehyde,o-Hydroxy-p-methoxybenzaldehyde,oHydroxypmethoxybenzaldehyde,"p-Anisaldehyde, 2-hydroxy-","pAnisaldeh
yde, 2hydroxy",Salicyla,T2A2524}

> <pdid>
PD088138

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{69600}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19567

> <plate>
PLATE 010

> <well>
H11

> <supplier_cmpd_name>
DMOG

> <ctcr_id>
11475

> <supplier_cmpd_id>
T1939

> <smiles>
COC(=O)CNC(=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DMOG,89464-63-1,89464631,dimethyloxalylglycine,DIMETHYLOXALOYLGLYCINE,"Dimethyloxallyl glycine","methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate","methyl 2((2methoxy2oxoethyl)amino)2oxoacetate","
dimethyloxaloylglycine (dmog)","N-(2-Methoxy-2-oxoacetyl)glycine methyl ester","N(2Methoxy2oxoacetyl)glycine methyl ester",N-(methoxyoxoacetyl)-glycine,N(methoxyoxoacetyl)glycine,T1939}

> <pdid>
PD012514

> <targets>
{HIF-PH,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{560326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    7.6988   -3.3726    0.0000 Ca  0  2
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0007   -6.0004    0.0000 C   0  0  1  0  0  0
    0.0032   -7.5004    0.0000 C   0  0  2  0  0  0
   -1.2946   -8.2525    0.0000 O   0  0
    1.3034   -8.2484    0.0000 C   0  0  1  0  0  0
    1.3058   -9.7484    0.0000 O   0  0
    2.6012   -7.4963    0.0000 C   0  0  2  0  0  0
    3.9015   -8.2442    0.0000 O   0  0
    2.5989   -5.9963    0.0000 C   0  0  2  0  0  0
    1.2986   -5.2484    0.0000 O   0  0
    3.8990   -5.2465    0.0000 C   0  0
    5.1981   -5.9963    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  5
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  6  2  0
 18 13  1  6
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 18  1  0
 25 27  1  6
 27 28  1  0
 10 29  1  0
  5 30  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  3   1   2  30  -1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19568

> <plate>
PLATE 010

> <well>
H12

> <supplier_cmpd_name>
Rhein-8-glucoside calcium salt

> <ctcr_id>
12693

> <supplier_cmpd_id>
T3827

> <smiles>
[Ca+2].c1c(cc(c2C(=O)c3c(ccc(c3C(=O)c12)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)[O-])C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HEIN8GLUCOSIDE CALCIUM SAL",Rhein-8-O-|A-D-glucopyranoside,Rhein8O|ADglucopyranoside,113443-70-2,113443702,DTXSID00150413,FT-0688299,FT0688299,T3827,"Rhein-8-glucoside calcium salt"}

> <pdid>

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{54676854}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.2002    6.0029    0.0000 S   0  0
   -5.2012    7.5037    0.0000 S   0  0
   -6.5009    8.2541    0.0000 C   0  0
   -6.5019    9.7549    0.0000 C   0  0
   -7.8017   10.5053    0.0000 N   0  0
   -7.8026   12.0061    0.0000 S   0  0
   -6.5038   12.7566    0.0000 O   0  0
   -6.5032   11.2568    0.0000 O   0  0
   -9.1024   12.7566    0.0000 C   0  0
  -10.4014   12.0065    0.0000 C   0  0
  -11.7004   12.7565    0.0000 C   0  0
  -11.7005   14.2565    0.0000 C   0  0
  -10.4014   15.0065    0.0000 C   0  0
   -9.1024   14.2566    0.0000 C   0  0
  -10.4014   16.5065    0.0000 Cl  0  0
  -10.4014   10.5065    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  3 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19569

> <plate>
PLATE 010

> <well>
H13

> <supplier_cmpd_name>
KC7F2

> <ctcr_id>
11757

> <supplier_cmpd_id>
T3169

> <smiles>
c1cc(c(cc1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)c1c(ccc(c1)Cl)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KC7f2,927822-86-4,927822864,UNII-94C2DMM81L,UNII94C2DMM81L,"N,N'-(disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)","N,N'(disulfanediylbis(ethane2,1diyl))bis(2,5dichlorobenzenesu
lfonamide)",94C2DMM81L,"N,N'-(Dithiodi-2,1-ethanediyl)bis(2,5-dichloro-benzenesulfonamide","N,N'(Dithiodi2,1ethanediyl)bis(2,5dichlorobenzenesulfonamide",SCHEMBL14063613,AOB3033,BCP16036,EX-A1116,EXA1
116,MFCD22683809,N,T3169,KC7F2}

> <pdid>
PD012280

> <targets>
{HIF-1¦Á,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16047442}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.6890    4.0818    0.0000 N   0  0
    0.2234    5.5086    0.0000 C   0  0
   -1.2443    5.8182    0.0000 O   0  0
    1.2255    6.6258    0.0000 N   0  0
    0.8993    8.0768    0.0000 C   0  0
    2.1985    8.8266    0.0000 C   0  0
    3.3130    7.8227    0.0000 C   0  0  1  0  0  0
    2.7027    6.4525    0.0000 C   0  0
    4.7803    8.1344    0.0000 O   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    7.5955    2.7333    0.0000 F   0  0
    1.7662    1.3123    0.0000 F   0  0
   11.3962    4.2655    0.0000 O   0  0
   11.3962    2.7655    0.0000 S   0  0
   10.0970    2.0159    0.0000 O   0  0
   12.6955    2.0159    0.0000 O   0  0
   11.3962    1.2655    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  6
  3 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19570

> <plate>
PLATE 010

> <well>
H14

> <supplier_cmpd_name>
Larotrectinib sulfate

> <ctcr_id>
12694

> <supplier_cmpd_id>
T6880

> <smiles>
C1C[C@@H](N(C1)c1nc2c(cnn2cc1)NC(=O)N1CC[C@@H](C1)O)c1c(ccc(c1)F)F.OS(=O)(=O)O

> <pd_targets>
{NTRK1,NTRK3,NTRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Signalling to ERKs","Activated NTRK3 signals through PI3K"
,"Activation of TRKA receptors","Prolonged ERK activation events","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{NTRK1,NTRK2,NTRK3}

> <broad_moa>
{"tropomyosin receptor kinase inhibitor"}

> <synonyms>
{"Larotrectinib sulfate","LOXO-101 sulfate","LOXO101 sulfate",1223405-08-0,1223405080,"ARRY-470 sulfate","ARRY470 sulfate","LOXO-101 (sulfate)","LOXO101 (sulfate)",UNII-RDF76R62ID,UNIIRDF76R62ID,RDF76
R62ID,"1223405-08-0 (sulfate)","1223405080 (sulfate)","Vitrakvi (TN)",LOXO-101(sulfate),LOXO101(sulfate),"Larotrectinib sulfate (USAN)",SCHEMBL2239598,CHE,T6880}

> <pdid>
PD024480

> <targets>
{"Trk receptor",Trk,Apoptosis,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67330085}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25  8  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19571

> <plate>
PLATE 010

> <well>
H15

> <supplier_cmpd_name>
IOX 2

> <ctcr_id>
1287

> <supplier_cmpd_id>
T1823

> <smiles>
OC(=O)CNC(=O)C1=C(O)c2ccccc2N(Cc3ccccc3)C1=O

> <pd_targets>
{EGLN1,KDM2A,KDM5C,A085R}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Chromatin organization","Cellular responses to stress","Chromatin modifying enzymes","Cellular response to hypoxia","HDMs demethylate histones","Oxygen-depen
dent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,KDM2A,KDM5C}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{IOX2,931398-72-0,931398720,"IOX 2",IOX2(Glycine),"2-(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid","2(1benzyl4hydroxy2oxo1,2dihydroquinoline3carboxamido)acetic acid",CHEMBL
3186774,"2-((1-benzyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino)acetic acid","2((1benzyl4hydroxy2oxoquinoline3carbonyl)amino)acetic acid","IOX2 sodium salt",IOX-2,cc-642,cc642,MLS006011057,GTPL82,T182
3,S2919}

> <pdid>
PD000008

> <targets>
{HIF}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{54685215}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 O   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2943   -8.3245    0.0000 C   0  0
   -0.4580   -7.0267    0.0000 O   0  0
   -0.4543   -9.6253    0.0000 N   0  0
   -1.9551   -9.6284    0.0000 C   0  0
   -2.6226   -8.2769    0.0000 C   0  0
   -4.0850   -7.9432    0.0000 C   0  0
   -5.2577   -8.8785    0.0000 C   0  0
   -5.2577  -10.3785    0.0000 C   0  0
   -4.0849  -11.3137    0.0000 N   0  0
   -2.6225  -10.9798    0.0000 C   0  0
   -1.6931  -12.1572    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19572

> <plate>
PLATE 010

> <well>
H16

> <supplier_cmpd_name>
ANA-12

> <ctcr_id>
12695

> <supplier_cmpd_id>
T2359

> <smiles>
O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NTRK2}

> <broad_moa>
{"tropomyosin receptor kinase inhibitor"}

> <synonyms>
{NA1,ANA-12,ANA12,219766-25-3,219766253,"ANA 12",N-(2-((2-oxoazepan-3-yl)carbamoyl)phenyl)benzo(b)thiophene-2-carboxamide,N(2((2oxoazepan3yl)carbamoyl)phenyl)benzo(b)thiophene2carboxamide,N-(2-((2-oxo
azepan-3-yl)carbamoyl)phenyl)-1-benzothiophene-2-carboxamide,N(2((2oxoazepan3yl)carbamoyl)phenyl)1benzothiophene2carboxamide,Maybridge1_001394,Maybridge1001394,Maybridge1-001394,"Maybridge1 001394",Op
rea1_341312,Oprea1341312,Oprea1-341312,"Oprea1 341312",CHEMBL4303548,SCHEMBL17493304,HMS545,T2359}

> <pdid>
PD012841

> <targets>
{"Trk receptor",TrkB}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{2799722}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.3208  -14.6486    0.0000 O   0  0
    2.0021  -13.1829    0.0000 C   0  0
    0.5725  -12.7262    0.0000 O   0  0
   -0.5379  -13.7347    0.0000 C   0  0
    3.1131  -12.1738    0.0000 C   0  0
    4.5426  -12.6282    0.0000 C   0  0
    5.6509  -11.6174    0.0000 C   0  0
    5.3296  -10.1522    0.0000 C   0  0
    6.4380   -9.1414    0.0000 O   0  0
    3.9001   -9.6977    0.0000 C   0  0
    3.5757   -8.2324    0.0000 N   0  0
    2.1448   -7.7797    0.0000 C   0  0
    1.8204   -6.3144    0.0000 C   0  0
    0.3895   -5.8617    0.0000 O   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    1.0383   -8.7924    0.0000 O   0  0
    2.7918  -10.7086    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 19  1  0
 18 29  1  0
 29 30  2  3
 30 15  1  0
 12 31  2  0
 10 32  2  3
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19573

> <plate>
PLATE 010

> <well>
H17

> <supplier_cmpd_name>
LW6

> <ctcr_id>
11788

> <supplier_cmpd_id>
T3494

> <smiles>
O=C(OC)C1=CC=C(O)C(NC(COC2=CC=C(C3(C4)CC5CC4CC(C5)C3)C=C2)=O)=C1

> <pd_targets>
{HIF1A,MDH2,MDH1,EPAS1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Metabolism of carbohydrates","Cellular response to hypoxia","Glucose metabolism","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha",Gluconeogenesis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{934593-90-5,934593905,LW6,CAY10585,"LW 6","HIF-1alpha inhibitor;LW8","HIF1alpha inhibitor;LW8",CHEMBL427092,"methyl 3-((2-(4-(1-adamantyl)phenoxy)acetyl)amino)-4-hydroxybenzoate","methyl 3((2(4(1adam
antyl)phenoxy)acetyl)amino)4hydroxybenzoate",C26H29NO5,"methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate","methyl 3(2(4(adamantan1yl)phenoxy)acetamido)4hydroxybenzoate",OTAVA-BB,OTA
VABB,SCHEMBL2721636,HIF,T3494}

> <pdid>
PD015775

> <targets>
{HIF-1,Apoptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16124726}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19574

> <plate>
PLATE 010

> <well>
H18

> <supplier_cmpd_name>
7,8-Dihydroxyflavone

> <ctcr_id>
3285

> <supplier_cmpd_id>
T2816

> <smiles>
Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8DIHYDROXYFLAVON,"7,8-dihydroxyflavone","7,8dihydroxyflavone",38183-03-8,38183038,"7,8-dihydroxy-2-phenyl-4H-chromen-4-one","7,8dihydroxy2phenyl4Hchromen4one","7,8-DHF","7,8DHF","4H-1-Benzopyran-4-on
e, 7,8-dihydroxy-2-phenyl-","4H1Benzopyran4one, 7,8dihydroxy2phenyl","7,8-Dihydroxy-flavone","7,8Dihydroxyflavone","7,8-Dihydroxy-2-phenyl-chromen-4-one","7,8Dihydroxy2phenylchromen4one","7,8-Dihydrox
yflavone hydrate","7,8Dihydroxyflavone hydrate",7,8-D,8D,T2816,201315,"7,8-Dihydroxyflavone","7,8-DIHYDROXYFLAVONE"}

> <pdid>
PD002189

> <targets>
{"Trk receptor"}

> <classes>
{antihaemorrhagic,"vascular protectant"}

> <pubchem_cids>
{1880}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -3.8943   -0.7516    0.0000 O   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9069    5.2492    0.0000 C   0  0
   -2.6104    6.0035    0.0000 O   0  0
   -5.2089    5.9957    0.0000 N   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5164    8.2430    0.0000 C   0  0
   -6.5219    9.7430    0.0000 O   0  0
   -7.8130    7.4886    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19575

> <plate>
PLATE 010

> <well>
H19

> <supplier_cmpd_name>
Daprodustat

> <ctcr_id>
11758

> <supplier_cmpd_id>
T3197

> <smiles>
C1CCC(CC1)N1C(=O)C(C(=O)N(C1=O)C1CCCCC1)C(=O)NCC(=O)O

> <pd_targets>
{EGLN1,EGLN2,EGLN3,P4HTM,HIF1AN,OGFOD1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daprodustat,960539-70-2,960539702,GSK1278863,GSK-1278863,UNII-JVR38ZM64B,UNIIJVR38ZM64B,JVR38ZM64B,"N-((1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl)glycine","N((1,3Dicyclohexylhexah
ydro2,4,6trioxopyrimidin5yl)carbonyl)glycine","2-((1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido)acetic acid","2((1,3dicyclohexyl2,4,6trioxo1,3diazinan5yl)formamido)acetic acid",(1,3-dicyc
lohexy,3dicyclohexy,T3197}

> <pdid>
PD050025

> <targets>
{HIF-PH,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91617630}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2795    0.0000 O   0  0
   -9.0927   -0.7802    0.0000 C   0  0
  -10.3875   -1.5392    0.0000 C   0  0
  -11.6919   -0.7987    0.0000 O   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 N   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0013   10.4980    0.0000 O   0  0
   -3.8988    8.2543    0.0000 C   0  0
   -3.8946    9.7551    0.0000 C   0  0
   -5.1911   10.5096    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19576

> <plate>
PLATE 010

> <well>
H20

> <supplier_cmpd_name>
LM22B-10

> <ctcr_id>
12696

> <supplier_cmpd_id>
T4496

> <smiles>
Clc1ccc(cc1)C(c2ccc(cc2)N(CCO)CCO)c3ccc(cc3)N(CCO)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M22B1,LM22B-10,LM22B10,342777-54-2,342777542,CBMicro_004706,CBMicro004706,CBMicro-004706,"CBMicro 004706",SCHEMBL2759083,AMY23743,BCP30139,EX-A3174,EXA3174,"LM22B 10",SMSF0003215,ZINC3877389,s6760,ZB
0041,AKOS032963644,CB07009,CS-7663,CS7663,MCULE-7033518809,MCULE7033518809,AS-74990,AS74990,BIM-0004729.P001,BIM0004729.P001,HY-104047,HY104047,AK00792418,4,4'-(4-Chlorobenzylidene,4'(4Chlorobenzylide
ne,T4496}

> <pdid>
PD086393

> <targets>
{TrkB,TrkC,Akt,ERK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,MAPK/ERK Pathway,Neuronal Signaling,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{542158}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19577

> <plate>
PLATE 010

> <well>
H21

> <supplier_cmpd_name>
Urea

> <ctcr_id>
4608

> <supplier_cmpd_id>
T0738

> <smiles>
S=C(Nc1ccccc1)Nc2sccn2

> <pd_targets>
{KMT2A,ALDH1A1,ALD,CYP2D6,CYP3A4,CYP1A2,TGR,BLM,THPO,RAB9A,MEN1,NPC1,HTT,CYP2C19,PKM,LMNA,MAPK1,NFKB1,SMN1,NPSR1,CYP2C9,LEF,GAA,PYK,PMP22,FFP,HSD17B10,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Reader,Oxidoreductase,"Cytochrome P450",Hydrolase,Kinase,"Family
 A G protein-coupled receptor",Protease,Transferase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Methyl-lysine/arginine binding protei
n","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Tu
dor domain","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Atypical protein kinase group","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19
","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 2C9","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinas
e FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","3
.2.1.- Glycosidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",M
APK,GSK3,"CLK families","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair",Hemostasis,"Signal Transduction","Transport of small molecules","Cell Cycle","Immune System","Metabolism of RNA",Disease,"Developmental Biolo
gy","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Plas
ma lipoprotein assembly",remodeling,"and clearance","Metabolism of carbohydrates",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Metabolism of non-coding RNA","Infectious diseas
e","Diseases of metabolism","Nervous system development","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of special
ized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Rho GTPase cycle","Plasma lipoprotein clearance","Glucose metabolism","M Phase","Toll-like Recep
tor Cascades","Signaling by Interleukins","snRNP Assembly","Leishmania infection","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX1","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived S
PMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2",Glycolysis,"Mitotic Metaphase and Anaphas
e","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Glycogen storage diseases","Transcriptional
 Regulation by TP53","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","RHOBTB
3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory c
ytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-phenyl-3-(2-thiazolyl)-2-thiourea,1phenyl3(2thiazolyl)2thiourea,14901-16-7,14901167,"Thiourea, N-phenyl-N'-2-thiazolyl-","Thiourea, NphenylN'2thiazolyl",1-Phenyl-3-(thiazol-2-yl)thiourea,1Phenyl3(t
hiazol2yl)thiourea,PHENYLTHIAZOLYLTHIOUREA,1-Phenyl-3-(2-thiazolyl)thiourea,1Phenyl3(2thiazolyl)thiourea,"1-phenyl-3-(1,3-thiazol-2-yl)thiourea","1phenyl3(1,3thiazol2yl)thiourea",Urea,1-phenyl-3-(2-th
iazo,1phenyl3(2thiazo,NSC139257,"NSC 139257","U 14624"}

> <pdid>
PD015136

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{719408}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.5957    3.5683    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0599    6.1103    0.0000 O   0  0
    5.1253    4.3743    0.0000 N   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19578

> <plate>
PLATE 010

> <well>
H22

> <supplier_cmpd_name>
N-Acetyl-5-hydroxytryptamine

> <ctcr_id>
12697

> <supplier_cmpd_id>
T1354

> <smiles>
CC(=O)NCCc1c[nH]c2c1cc(cc2)O

> <pd_targets>
{CYP2D6,KDM4E,BLM,HPGD,CYP3A4,CYP1A2,NQO2,MTNR1B,MTNR1A,MAPT,NPSR1,SPR,ALDH1A1,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Cytochrome P450",Eraser,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Lysine demethylas
e","Cytochrome P450 family 3","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Jumonji domain-containing","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Monoamine-derivative receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1"
,"Melatonin receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Catalytic receptors","CYP2 family: drug metabolising s
ubset","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","CYP1 family","Melatonin receptors","Neuropeptide S receptor","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO
)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Signal Transduction","Neuronal System",Disease,"Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Transmission across Chemic
al Synapses","Infectious disease","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of cofactors","Cytochrome P450 - arranged by substrate type","HDR t
hrough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and regulation","Ethanol oxidation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis 
of D-series resolvins","Biosynthesis of maresins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Homologous DNA Pairing
 and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammato
ry cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYL5HYDROXYTRYPTAMIN,N-Acetyl-5-hydroxytryptamine,NAcetyl5hydroxytryptamine,N-acetylserotonin,Nacetylserotonin,1210-83-9,1210839,N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide,N(2(5Hydroxy1Hindol3y
l)ethyl)acetamide,acetylserotonin,Normelatonin,"N-ACETYL SEROTONIN","NACETYL SEROTONIN",O-Demethylmelatonin,ODemethylmelatonin,5-Hydroxy-N-acetyltryptamine,5HydroxyNacetyltryptamine,UNII-P4TO3C82WV,UN
IIP4TO3C82WV,Acetyl-5,Acetyl5,T1354}

> <pdid>
PD001627

> <targets>
{TrkB}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{903}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0  1  0  0  0
   -4.5643    5.0103    0.0000 C   0  0
   -5.3142    3.7112    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 17  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 11  1  0
 31 20  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19579

> <plate>
PLATE 010

> <well>
I3

> <supplier_cmpd_name>
BDA-366

> <ctcr_id>
12698

> <supplier_cmpd_id>
T3706

> <smiles>
CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DA36,BDA-366,BDA366,1909226-00-1,1909226001,142645-19-0,142645190,SCHEMBL20152431,CHEBI:86325,"BDA 366; BDA366",BCP17018,BCP25061,EX-A2362,EXA2362,ZINC3918220,DC9709,AKOS030632023,CCG-268924,CCG26892
4,S7849,Q27159082,"BDA 366; BDA366;1909226-00-1","BDA 366; BDA366;1909226001","BDA-366 (1821496-27-8)","BDA366 (1821496278)",T3706}

> <pdid>
PD065670

> <targets>
{Bcl-2-BH4}

> <classes>
{Apoptosis}

> <pubchem_cids>
{91826545}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19580

> <plate>
PLATE 010

> <well>
I4

> <supplier_cmpd_name>
Ciclopirox

> <ctcr_id>
4411

> <supplier_cmpd_id>
T1482

> <smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2

> <pd_targets>
{DOHH,APE1,HIF1A,PARP1,KDM4E,RORC,ALOX12,TP53,MAPK1,CYP1A2,LMNA,ATP1A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Transporter,Oxidoreductase,Protease,Transferase,Eraser,"Nuclear receptor",Kinase,"Cytochrome P450",
"Primary active transporter","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1","P-type ATPase","Metallo protease MH clan","Jumo
nji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1A","Sodium potassium ATPase","Metallo protease M18 family","Nuclear hormone r
eceptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Poly ADP-ribose polymerases","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases",
"1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","P2C P-type ATPases","Mitogen-activated protein kinases
 (MAP kinases)",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Cellular responses to external stimuli",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Immune System","Post-translational protein modification","Cellular
 responses to stress","Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Biological oxidations",Mitotic,"Gamma carboxylation
","hypusine formation and arylsulfatase activation","Cellular response to hypoxia","Influenza Infection","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1
/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","M Phase","SARS-CoV Infections","Hypusine synthesis from eIF5A-lysine","Oxygen-dependent proline hyd
roxylation of Hypoxia-inducible Factor Alpha","Influenza Viral RNA Transcription and Replication","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damag
e checkpoint","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","vRNA Synthesis","RUNX3 Regulates 
Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Mitotic Anaphase","Biosynthesis of DP
An-3-derived maresins","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 u
biquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{CICLOPIROX,29342-05-0,29342050,Loprox,"HOE 296b",Ciclopiroxum,"2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-","2(1H)Pyridinone, 6cyclohexyl1hydroxy4methyl","Ciclopiroxum (INN-Latin)","Ciclopirox
um (INNLatin)",HOE-296b,HOE296b,6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one,6cyclohexyl1hydroxy4methylpyridin2(1H)one,6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one,6cyclohexyl1hydroxy4methylpyridi
n2one,6-Cyclohexyl-,6Cyclohexyl,T1482,S2528,Ciclopirox}

> <pdid>
PD003531

> <targets>
{Others,Autophagy,Bacterial,Ferroptosis,Fungal}

> <classes>
{Others,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{2749}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
   -5.3122    5.9924    0.0000 C   0  0
   -4.8032    4.5814    0.0000 C   0  0
   -3.3267    4.3171    0.0000 C   0  0
   -5.7705    3.4338    0.0000 C   0  0
   -5.2613    2.0221    0.0000 C   0  0
   -6.2286    0.8745    0.0000 C   0  0
   -5.7600   -0.5300    0.0000 C   0  0
   -7.0425   -1.3079    0.0000 C   0  0
   -4.5500    0.1600    0.0000 O   0  0
   -3.3300   -0.5300    0.0000 C   0  0
   -2.1100    0.1600    0.0000 C   0  0
   -2.1069    1.6620    0.0000 C   0  0
   -0.8061    2.4106    0.0000 C   0  0
   -0.8030    3.9114    0.0000 C   0  0
    0.4971    4.6595    0.0000 C   0  0
   -2.1007    4.6637    0.0000 C   0  0
   -0.8900   -0.5300    0.0000 C   0  0
    0.3100    0.1600    0.0000 O   0  0
    1.5500   -0.5300    0.0000 C   0  0
    2.4500    0.5000    0.0000 C   0  0
    3.3200   -0.7100    0.0000 C   0  0
    3.8000   -3.2800    0.0000 C   0  0
    2.4200   -3.0200    0.0000 C   0  0
    1.5700   -1.9700    0.0000 C   0  0
    0.3100   -2.6400    0.0000 C   0  0
    0.2805   -4.1397    0.0000 O   0  0
   -0.8900   -1.9400    0.0000 C   0  0
   -2.1100   -2.6400    0.0000 C   0  0
   -2.1100   -4.1400    0.0000 O   0  0
   -3.3300   -1.9400    0.0000 C   0  0
   -4.5500   -2.6400    0.0000 C   0  0
   -5.7600   -1.9400    0.0000 C   0  0
    5.0100   -2.5900    0.0000 C   0  0
    6.1510   -3.5638    0.0000 O   0  0
    5.5000   -1.2900    0.0000 C   0  0
    5.9277    0.1750    0.0000 C   0  0
    7.3752    0.5714    0.0000 C   0  0
    8.4430   -0.4833    0.0000 C   0  0
    9.8893   -0.0858    0.0000 C   0  0
    8.0643   -1.9356    0.0000 C   0  0
    6.6180   -2.3332    0.0000 O   0  0
    9.1315   -2.9898    0.0000 O   0  0
    5.0300    0.0000    0.0000 O   0  0
    3.8300    0.7200    0.0000 C   0  0
    2.6594    1.6579    0.0000 C   0  0
    5.2660    1.1535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 17  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 10  1  0
 30 31  1  0
 31 32  2  3
 32  7  1  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 19  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 35 43  1  0
 43 44  1  0
 44 20  1  0
 44 45  1  0
 44 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19581

> <plate>
PLATE 010

> <well>
I5

> <supplier_cmpd_name>
Gambogic Acid

> <ctcr_id>
3842

> <supplier_cmpd_id>
T6185

> <smiles>
CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(C\C=C(\C)C(O)=O)OC6(C)C

> <pd_targets>
{TP53,HSD17B10,MAPT,RORC,FTL,ALOX15,MAPK1,CYP3A4,KDM4E,HPGD,BLM,PTPN1,MCL1,RGS17,TXN,IKBKB,HSP90AA1,TXN2,HSP90AB1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Protease,Kinase,"Cytochrome P450",Eraser,Phosphatase,"Nuclear h
ormone receptor subfamily 1","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Nuclear hormone receptor subfamily 1 group F","Cysteine proteas
e CA clan","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F
 member 3","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes",Phosphatases,"B-cell lymphoma 2 (Bcl
-2) protein family","Regulators of G protein Signaling (RGS) proteins","Catalytic receptors","Heat shock proteins","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","Protein tyrosine phosphatases non-receptor type (PTPN)","RZ family","Receptor kinases","Mitogen-activated protein
 kinases (MAP kinases)","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","DNA Repair","Signal Transduction",Disease,"Cell Cycle Checkpoints","Metabolis
m of amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of lipids","Innate Immune System","DNA Double-Strand Brea
k Repair","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease",Mitotic,"G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Neurotransmitter receptors and po
stsynaptic signal transmission","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homolog
y Directed Repair","Signaling by Interleukins","GPCR downstream signalling","Leishmania infection","Mitotic G2-G2/M phases","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","A
ctivation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade
","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Interleukin-4 and Interleukin-13 signaling","G
 alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Toll Like Receptor 4 (TLR4) Cascade","G2/M Transition","Degradation of cysteine and homocysteine","p53-Dependent G1 DNA Da
mage Response","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of m
aresins","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","Purinergic signaling in leishmaniasis infection","MyD88-in
dependent TLR4 cascade","Centrosome maturation","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Bios
ynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosom
e","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment m
ediated by RIP1","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"caspase activator"}

> <synonyms>
{"Guttatic acid","Cambogic acid","Guttic acid",2752-65-0,2752650,b-Guttilactone,bGuttilactone,b-Guttiferin,bGuttiferin,"a-Gambogic acid","aGambogic acid",Beta-Guttiferrin,BetaGuttiferrin,B-Guttiferrin
,BGuttiferrin,Beta-Guttilactone,BetaGuttilactone,Spectrum5_000681,Spectrum5000681,Spectrum5-000681,"Spectrum5 000681",BSPBio_002493,BSPBio002493,BSPBio-002493,"BSPBio 002493",SPECTRUM200007,CHEMBL1477
081,SCHEMBL13613,T6185,200007,"Gambogic Acid","GAMBOGIC ACID"}

> <pdid>
PD002244

> <targets>
{Autophagy,Bcl-2 Family}

> <classes>
{cytotoxic,antiinflammatory,inhibits HeLa cells in vitro,LD50(rat) 88 mg/kg ip,Apoptosis,Autophagy}

> <pubchem_cids>
{5353639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19582

> <plate>
PLATE 010

> <well>
I6

> <supplier_cmpd_name>
Fenbufen

> <ctcr_id>
563

> <supplier_cmpd_id>
T0859

> <smiles>
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2

> <pd_targets>
{CASP1,SMN1,LMNA,PTGS2,CASP4,PTGS1,RAB9A,HIF1A,CASP5,CYP1A2,CASP3,CASP9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Protease,Reader,Oxidoreductase,Hydrolase,"Cytochrome P450","Cysteine protease","Methyl-lysine/arginine binding protein","C
ytochrome P450 family 1","Cysteine protease CD clan","Tudor domain","Cytochrome P450 family 1A","Cysteine protease C14 family","Cytochrome P450 1A1","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Eicosanoid turnover","Cytochrome P450","CD: Cysteine (C) Peptidases",Cyclooxygenase,"CYP1 family","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of RNA","Cell Cycle",Metabolism,"Immune System","Signal Transduction","Cellular responses to external stimuli","Programmed Cell Death","RNA Polymerase II
 Transcription","Metabolism of non-coding RNA",Mitotic,"Metabolism of lipids","Innate Immune System","Signaling by Rho GTPases","Cellular responses to stress","Biological oxidations",Apoptosis,"Generi
c Transcription Pathway","snRNP Assembly","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pat
hways","Fatty acid metabolism","Rho GTPase cycle","Cellular response to hypoxia","Phase I - Functionalization of compounds","Intrinsic Pathway for Apoptosis","Transcriptional Regulation by TP53","Mito
tic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","NOD1/2 Signaling Pathway","Arachidonic acid metabolism","RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducib
le Factor Alpha","Cytochrome P450 - arranged by substrate type","Apoptotic factor-mediated response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs"
,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","RHOBTB3 ATPase cycle",Xenobiotics,"Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Caspase Activators and Caspases
","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","Formation of apoptosome","Initiat
ion of Nuclear Envelope (NE) Reformation","Regulation of the apoptosome activity"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{36330-85-5,36330855,Lederfen,Cinopal,Bufemid,Napanol,"4-(4-Biphenylyl)-4-oxobutyric acid","4(4Biphenylyl)4oxobutyric acid","3-(4-Phenylbenzoyl)propionic acid","3(4Phenylbenzoyl)propionic acid","3-(4-
Biphenylylcarbonyl)propionic acid","3(4Biphenylylcarbonyl)propionic acid","4-((1,1'-biphenyl)-4-yl)-4-oxobutanoic acid","4((1,1'biphenyl)4yl)4oxobutanoic acid",4-(biphenyl-4-yl)-4-oxobutanoic,4(biphen
yl4yl)4oxobutanoic,T0859,1501008,Prestw-218,Fenbufen,FENBUFEN}

> <pdid>
PD001507

> <targets>
{Caspase,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3335}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031   -7.5008    0.0000 O   0  0
   -1.3032   -8.2490    0.0000 C   0  0
    2.6004   -5.9977    0.0000 O   0  0
    3.8983   -5.2459    0.0000 C   0  0
   -1.2982    3.7531    0.0000 O   0  0
   -1.2961    5.2531    0.0000 C   0  0
    1.3021    5.2508    0.0000 O   0  0
    2.6022    5.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  2  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
M  CHG  1  10   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19583

> <plate>
PLATE 010

> <well>
I7

> <supplier_cmpd_name>
Dehydrocorydalin

> <ctcr_id>
12699

> <supplier_cmpd_id>
T5S2358

> <smiles>
CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{Dehydrocorydaline,Dehydrocorydalin,30045-16-0,30045160,13-Methylpalmatine,13Methylpalmatine,C22H24NO4,CHEBI:81342,"BRN 1556798","7,8,13,13a-Tetradehydro-2,3,9,10-tetramethoxy-13-methylberbinium","7,8
,13,13aTetradehydro2,3,9,10tetramethoxy13methylberbinium","5-21-06-00206 (Beilstein Handbook Reference)","5210600206 (Beilstein Handbook Reference)",CHEMBL1917176,SCHEMBL14,T5S2358}

> <pdid>
PD062976

> <targets>
{Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{34781}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9079   -6.7469    0.0000 N   0  0
    0.0086   -6.0029    0.0000 C   0  0
   -1.2892   -6.7552    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19584

> <plate>
PLATE 010

> <well>
I8

> <supplier_cmpd_name>
FCCP

> <ctcr_id>
11881

> <supplier_cmpd_id>
T6834

> <smiles>
c1cc(ccc1NN=C(C#N)C#N)OC(F)(F)F

> <pd_targets>
{FTL,RORC,TSHR,FFP,CYP3A4,ALDH1A1,MAPT,HSD17B10,ALOX15,KMT2A,MEN1,LEF,TP53,BLM,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor",Transferase,"Cytochr
ome P450",Oxidoreductase,Reader,Protease,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",Bromodomain,"Metallo protease","Cysteine protease","Nuclea
r hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Metallo protease MAE clan","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member
 3","Cytochrome P450 3A4","Metallo protease M34 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP3 family",
Lipoxygenases}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","Cell Cycle","DNA Repair","Membrane Trafficking","RNA Polymerase II Transcription","Infectious dise
ase","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","trans
-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotran
smitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Homology Directed Repair","Golgi 
Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and 
postsynaptic events","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Post NMDA receptor activation eve
nts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresi
n-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Autodegradation of
 the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FCCP,370-86-5,370865,"Carbonyl cyanide p-trifluoromethoxyphenylhydrazone","Carbonyl cyanide ptrifluoromethoxyphenylhydrazone","Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone","Carbonyl cyanide 
4(trifluoromethoxy)phenylhydrazone","Propanedinitrile, ((4-(trifluoromethoxy)phenyl)hydrazono)-","Propanedinitrile, ((4(trifluoromethoxy)phenyl)hydrazono)",CHEBI:75458,2-(2-(4-(Trifluoromethoxy)phenyl
)hydrazono)malononitril,2(2(4(Trifluoromethoxy)phenyl)hydrazono)malononitril,T6834}

> <pdid>
PD018781

> <targets>
{ATPase,Mitochondrial Metabolism}

> <classes>
{Membrane transporter/Ion channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3330}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    9.1003    0.7249    0.0000 C   0  0
    7.8047    1.4807    0.0000 C   0  0
    6.5011    0.7370    0.0000 N   0  0
    5.2044    1.4911    0.0000 C   0  0
    3.9030    0.7451    0.0000 C   0  0
    3.8982   -0.7550    0.0000 N   0  0
    5.1951   -1.5089    0.0000 C   0  0
    6.4964   -0.7630    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    3.8755   -8.2601    0.0000 F   0  0
    1.2777   -8.2499    0.0000 F   0  0
    2.5736   -9.0048    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  9 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 23 28  1  0
 28 29  2  3
 29 20  1  0
 21 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19585

> <plate>
PLATE 010

> <well>
I9

> <supplier_cmpd_name>
ML311

> <ctcr_id>
12700

> <supplier_cmpd_id>
T5108

> <smiles>
CCN1CCN(CC1)C(C2=CC=C(C=C2)C(F)(F)F)C3=C(C4=C(C=CC=N4)C=C3)O

> <pd_targets>
{KMT2A,RORC,FTL,ATM,HSP90AA1,REP,SKA}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor","Unclassified protein",Enzyme,"Other cytosolic protein",Reader,"Nuclear receptor",Kinase,Transferase,Bromodomain,"Nuclear hormone receptor subfamily 1","
Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Heat shock proteins","Anti-infective targets","2.1.1.43 Histone methyltrans
ferases (HMTs)","1F. Retinoic acid-related orphans",Atypical,"Viral protein targets","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins","Other PIKK family kin
ases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Vesicle-mediated transport","Cell Cycle",Disease,"RNA Polymerase II Transcription","Membrane Trafficking","Cell Cycle Checkpoints",Mitotic,"Infectious disease","Gen
eric Transcription Pathway","trans-Golgi Network Vesicle Budding","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","SARS-CoV Infections","Transcriptional regulation by RUNX1","Transcriptional re
gulation by RUNX3","Golgi Associated Vesicle Biogenesis","p53-Dependent G1/S DNA damage checkpoint","G2/M Transition","SARS-CoV-2 Infection","RUNX1 regulates genes involved in megakaryocyte differenti
ation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Centrosome maturation","SARS-CoV-2 Genome Replication and Transcription","Stab
ilization of p53","Loss of proteins required for interphase microtubule organization from the centrosome","Replication of the SARS-CoV-2 genome","Autodegradation of the E3 ubiquitin ligase COP1","Loss
 of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML311,315698-17-0,315698170,7-((4-ethylpiperazin-1-yl)-(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol,7((4ethylpiperazin1yl)(4(trifluoromethyl)phenyl)methyl)quinolin8ol,"ML 311",7-((4-ethylpiperazin
-1-yl)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol,7-((4-Ethyl-1-piperazinyl)(4-(trifluoromethyl)phenyl)methyl)-8-quinolinol,7((4Ethyl1piperazinyl)(4(trifluoromethyl)phenyl)methyl)8quinolinol,T5108
}

> <pdid>
PD003712

> <targets>
{Mcl-1}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3384730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    5.0994   -0.7505    0.0000 N   0  0
    6.3987   -0.0009    0.0000 C   0  0
    7.6987   -0.7509    0.0000 C   0  0
    8.9980   -0.0013    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19586

> <plate>
PLATE 010

> <well>
I10

> <supplier_cmpd_name>
Ciclopirox ethanolamine

> <ctcr_id>
1754

> <supplier_cmpd_id>
T1114

> <smiles>
CC1=CC(=O)N(O)C(=C1)C2CCCCC2.NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{"Ciclopirox olamine",41621-49-2,41621492,"Ciclopirox ethanolamine",ciclopiroxolamine,Batrafen,Ciclopiroxolamin,"Ciclopirox (olamine)",Mycoster,"HOE 296",UNII-50MD4SB4AP,UNII50MD4SB4AP,"Ciclopirox eth
anolamine salt (1:1)",MFCD00078997,50MD4SB4AP,"Ciclobirox O",T1114,C0415,1500189,Prestw-541,ciclopirox,"CICLOPIROX OLAMINE"}

> <pdid>
PD003531

> <targets>
{Bacterial,Ferroptosis,Fungal}

> <classes>
{antifungal,Anti-infection,Apoptosis}

> <pubchem_cids>
{38911}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.5110    2.8633    0.0000 C   0  0
   -7.3080    4.3495    0.0000 O   0  0
   -8.8282    2.1458    0.0000 C   0  0
  -10.1827    2.7862    0.0000 N   0  0
  -11.4172    1.9326    0.0000 N   0  0
  -12.7740    2.5741    0.0000 C   0  0
  -14.0715    1.8472    0.0000 N   0  0
  -15.1610    2.8782    0.0000 C   0  0
  -14.5171    4.2330    0.0000 C   0  0
  -13.0297    4.0393    0.0000 S   0  0
   -8.5529    0.6713    0.0000 C   0  0
   -7.0654    0.4775    0.0000 N   0  0
   -9.5844   -0.4187    0.0000 C   0  0
  -11.0605   -0.1812    0.0000 C   0  0
  -12.0066   -1.3451    0.0000 C   0  0
  -11.4717   -2.7465    0.0000 C   0  0
   -9.9906   -2.9839    0.0000 C   0  0
   -9.0445   -1.8200    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 18  1  0
 15 23  1  0
 23 24  2  3
 24 12  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19587

> <plate>
PLATE 010

> <well>
I11

> <supplier_cmpd_name>
BTSA1

> <ctcr_id>
12701

> <supplier_cmpd_id>
T5104

> <smiles>
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)/C(=N/NC4=NC=CS4)/C(=N3)C5=CC=CC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BTSA1,314761-14-3,314761143,"BTSA 1",SCHEMBL16273446,SCHEMBL20577234,SCHEMBL20577237,BCP30923,EX-A1938,EXA1938,NSC781431,s8650,STK085004,ZINC13893803,AKOS003632013,ZINC100512760,CCG-269011,CCG269011,
MCULE-3970256794,MCULE3970256794,NSC-781431,BS-16853,BS16853,HY-123054,HY123054,AK00799480,CS-0081092,CS0081092,A16835,T5104}

> <pdid>
PD088263

> <targets>
{Bax}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3857348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.1761    2.6414    0.0000 C   0  0
    2.2610    3.8236    0.0000 C   0  0
    2.8301    5.2115    0.0000 C   0  0
    4.3165    5.4126    0.0000 C   0  0
    4.8856    6.8005    0.0000 O   0  0
    5.2339    4.2259    0.0000 O   0  0
    4.6649    2.8380    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  2  0
  2 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16  1  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 20 26  1  1
  2 27  1  1
  1 28  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19588

> <plate>
PLATE 010

> <well>
I12

> <supplier_cmpd_name>
Bufalin

> <ctcr_id>
12702

> <supplier_cmpd_id>
T1719

> <smiles>
[C@@]12([C@@]([C@H](CC2)c2ccc(=O)oc2)(CC[C@H]2[C@H]1CC[C@H]1[C@@]2(CC[C@@H](C1)O)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bufalin,465-21-4,465214,UNII-U549S98QLW,UNIIU549S98QLW,"3,14-Dihydroxy-bufa-20,22-dienolide","3,14Dihydroxybufa20,22dienolide",U549S98QLW,CHEBI:517248,"3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide
","3beta,14Dihydroxy5betabufa20,22dienolide","3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide","3beta,14betadihydroxy5betabufa20,22dienolide","Ch'an su",BUF,"NSC 89595","BRN 5141601",(3beta,5,T1719,
Bufalin}

> <pdid>
PD017215

> <targets>
{Na+/K+-ATPase}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{9547215}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
    7.6990   -2.2511    0.0000 C   0  0
    7.6990   -3.7511    0.0000 C   0  0
    6.3997   -4.5007    0.0000 O   0  0
    8.9983   -4.5007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19589

> <plate>
PLATE 010

> <well>
I13

> <supplier_cmpd_name>
AT101 acetate

> <ctcr_id>
5765

> <supplier_cmpd_id>
T6396

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O.CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OSSYPOLACETIC ACID COMPLE","Gossypol acetic acid","gossypol-Acetic acid","gossypolAcetic acid",12542-36-8,12542368,"Gossypol acetate","Acetate gossypol",866541-93-7,866541937,"Gossypol (acetic acid)
","(-)-Gossypol acetic acid","()Gossypol acetic acid","GOSSYPOL-ACETIC ACID COMPLEX","GOSSYPOLACETIC ACID COMPLEX",AT101,5453-04-3,5453043,"(S)-Gossypol (ace","(S)Gossypol (ace",T6396,T2730,1502099,"A
T101 acetate"}

> <pdid>

> <targets>
{}

> <classes>
{"male contraceptive"}

> <pubchem_cids>
{227456}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
    4.5778    2.2976    0.0000 C   0  0
    5.0938    1.4410    0.0000 C   0  0
    6.5935    1.4694    0.0000 O   0  0
    4.3672    0.1278    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0  2  0  0  0
    1.9700    1.2900    0.0000 C   0  0  1  0  0  0
    0.4900    0.8100    0.0000 C   0  0  1  0  0  0
   -0.7700    1.5700    0.0000 C   0  0
   -2.0400    0.8500    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0  1  0  0  0
   -0.7700   -1.4300    0.0000 C   0  0  2  0  0  0
    0.5200   -0.6300    0.0000 C   0  0  1  0  0  0
    1.9300   -1.1700    0.0000 C   0  0  2  0  0  0
    0.8300   -2.1400    0.0000 O   0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0  1  0  0  0
   -3.4400   -1.4500    0.0000 C   0  0  2  0  0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0  1  0  0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -7.3990   -3.7871    0.0000 O   0  0
   -3.4424    0.0500    0.0000 C   0  0
    0.6615    2.3002    0.0000 C   0  0
    2.4204    2.7216    0.0000 C   0  0
    1.4860    3.8893    0.0000 C   0  0
    2.0325    5.2862    0.0000 O   0  0
    3.5155    5.5114    0.0000 C   0  0
    4.0620    6.9083    0.0000 O   0  0
    4.4520    4.3396    0.0000 C   0  0
    3.9056    2.9427    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  1
 12 14  1  1
 11 15  1  6
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 18 24  1  1
  7 25  1  1
  6 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19590

> <plate>
PLATE 010

> <well>
I14

> <supplier_cmpd_name>
Cinobufagin

> <ctcr_id>
11480

> <supplier_cmpd_id>
T3432

> <smiles>
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@]42[C@@H]1O4)CC[C@H]1[C@@]3(CC[C@@H](C1)O)C)C)c1coc(=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cinobufagin,470-37-1,470371,Cinobufagine,Cino-bufagin,UNII-T9PSN4R8IR,UNIIT9PSN4R8IR,T9PSN4R8IR,CHEBI:80805,C26H34O6,NSC90325,MFCD00056825,"NSC 90325",SCHEMBL642990,CHEMBL250785,AMY40639,HY-N0421,HYN
0421,ZINC4215351,8074AH,NSC-90325,s3224,CCG-208337,CCG208337,CS-3697,CS3697,C3460,N1154,C16,T3432}

> <pdid>
PD011959

> <targets>
{Na+/K+-ATPase,Apoptosis,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Apoptosis,Autophagy}

> <pubchem_cids>
{11969542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
   19.8221   -2.6314    0.0000 H   0  3
   17.3221   -2.6314    0.0000 H   0  3
   14.8221   -2.6314    0.0000 Cl  0  5
   12.3221   -2.6314    0.0000 Cl  0  5
    4.4165   -3.9867    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    8.8221   -3.0611    0.0000 C   0  0
    9.8221   -4.1791    0.0000 C   0  0
    9.3539   -5.6042    0.0000 N   0  0
    7.8857   -5.9112    0.0000 C   0  0
    6.8856   -4.7932    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
   -0.8417   -6.7626    0.0000 Br  0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 23  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19591

> <plate>
PLATE 010

> <well>
I15

> <supplier_cmpd_name>
BAI1

> <ctcr_id>
8353

> <supplier_cmpd_id>
T5210

> <smiles>
[H+].[H+].[Cl-].[Cl-].OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24

> <pd_targets>
{MAPT,TP53,FFP,MAPK1,RORC,ALOX15,CYP3A4,LEF,POL}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,Transferase,Kinase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Protease,"Protein Kinase","Nuclear hormone receptor subfamily 1","Cytoch
rome P450 family 3","Metallo protease","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","CMGC protein kinase MAPK fami
ly","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans",Lipoxy
genases,"CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Immune System","Gene expression (Transcription)",Metabolism,Disease,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Innate Immune System","RNA Polyme
rase II Transcription","Metabolism of lipids","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Generi
c Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S
 DNA damage checkpoint","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Uptake and function of anthra
x toxins","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis 
of DPAn-3 SPMs","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Stabilization of p53","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthe
sis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BAX}

> <broad_moa>
{"cytochrome C release inhibitor"}

> <synonyms>
{"Bax Channel Blocker",335165-68-9,335165689,BAI1,329349-20-4,329349204,"1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride","1(3,6dibromocarbazol9yl)3piperazin1ylpropan2ol;dihyd
rochloride","Bax channel blocker(BAI-1)","Bax channel blocker(BAI1)","BAI1;BAI-1;BAI 1","BAI1;BAI1;BAI 1",CHEMBL1402326,SCHEMBL21085183,DTXSID90369557,BCP30816,AKOS0,T5210,2160,"Bax channel blocker"}

> <pdid>
PD003699

> <targets>
{Apoptosis,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{2729026}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 C   0  0
    1.3310    5.6378    0.0000 C   0  0
    1.7475    4.2023    0.0000 C   0  0
    3.2043    3.8448    0.0000 C   0  0
    4.2423    4.9277    0.0000 C   0  0
    3.8234    6.3681    0.0000 C   0  0
    2.3666    6.7255    0.0000 C   0  0
   -2.9352    8.7505    0.0000 C   0  0
   -2.3228   10.1207    0.0000 N   0  0
   -3.2002   11.3374    0.0000 C   0  0
   -2.5853   12.7056    0.0000 C   0  0
   -1.0930   12.8572    0.0000 N   0  0
   -0.2155   11.6406    0.0000 C   0  0
   -0.8304   10.2724    0.0000 C   0  0
   -0.4779   14.2261    0.0000 C   0  0
   -1.3533   15.4442    0.0000 C   0  0
   -0.7363   16.8114    0.0000 C   0  0
    0.7562   16.9606    0.0000 C   0  0
    1.6318   15.7427    0.0000 C   0  0
    1.0148   14.3754    0.0000 C   0  0
   -1.6123   18.0300    0.0000 C   0  0
   -3.1050   17.8817    0.0000 F   0  0
   -0.9949   19.3970    0.0000 F   0  0
   -2.4873   19.2484    0.0000 F   0  0
   -3.9443    5.6380    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 11 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19592

> <plate>
PLATE 010

> <well>
I16

> <supplier_cmpd_name>
Sudoterb free base

> <ctcr_id>
12703

> <supplier_cmpd_id>
T3480

> <smiles>
c1cc(ccn1)C(=O)Nn1c(c(cc1c1ccccc1)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SUDOTERB,"Sudoterb free base",676266-31-2,676266312,LL-3858,LL3858,"Sudoterb (free base)",UNII-SK2537665A,UNIISK2537665A,"676266-31-2 (free base)","676266312 (free base)",SK2537665A,"LL 3858 free bas
e;LL 4858 free base;Pyrrole LL 3858 free base",Sudoterb(TM),SCHEMBL4180312,CHEMBL202,T3480}

> <pdid>
PD065313

> <targets>
{ATP}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6479837}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8036   -3.1167    0.0000 C   0  0
    4.8086   -5.7145    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13  3  1  0
 13  6  1  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19593

> <plate>
PLATE 010

> <well>
I17

> <supplier_cmpd_name>
TG003

> <ctcr_id>
7750

> <supplier_cmpd_id>
T1901

> <smiles>
CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O

> <pd_targets>
{HSD17B10,CLK4,CLK2,NFKB1,DYRK1A,MAPT,KMT2A,MEN1,CYP3A4,CLK1,ALDH1A1,THPO,HPGD,NPSR1,BLM,LMNA,CSNK1D,CSNK1G2,CSNK1G3,DYRK1B,PIM1,PIM3,CSNK1E,MAP3K19,BRD7,CLK3,HTT,L3MBTL1,PMP22,BRD9}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Other nuclear protein",Oxidoreductase,Kinase,Reader,"Cytochrome P450","Family A G protein-coupled r
eceptor","Protein Kinase",Bromodomain,"Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","CMGC protein kinase group","Cytochrome P450 family 3A","Sh
ort peptide receptor (family A GPCR)","CK1 protein kinase group","CAMK protein kinase group","STE protein kinase group","MBT domain","CMGC protein kinase CLK family","CMGC protein kinase DYRK family",
"Cytochrome P450 3A4","Neuropeptide receptor","CK1 protein kinase CK1 family","CAMK protein kinase PIM family","STE protein kinase STE11 family","CMGC protein kinase Dyrk1 subfamily","CK1 protein kina
se CK1-g"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 fami
ly","Prostaglandin synthases","Neuropeptide S receptor","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases"
,"Enzymatic bromodomain-containing proteins","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","PIM family","STE20 family","Bro
modomain kinase (BRDK) family","Dyrk1 subfamily","STE20 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Neuronal System",Hemostasis,Disease,"DNA Repair","Gene expression (Transcription)","Developmental Biology","Metabolism of amino acids and derivatives","Cytoki
ne Signaling in Immune system",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Platelet activation","signaling and aggregation","Infectious disease","DN
A Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Nervous system development","Branched-chain amino ac
id catabolism","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators 
(SPMs)","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Leishmania infection","Homology Directed Repair","M Phase","Mitotic G2-G2/M phases","Sphingolipid metabolism
","FLT3 signaling in disease","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Interleukin-1 family signaling","G0 and Early G1","Activation of NMDA re
ceptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Mitotic Metaphase and Anaphase","G2/M Transition","Sphingolipid de novo biosynthesis","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Transcriptional Regulation 
by MECP2","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite inf
ection","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Centrosome maturation","STAT5 activation downstream of FLT3 ITD mutants","Regulation of TP53 Activity","Regulation of MECP2 exp
ression and activity","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines productio
n","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity 
through Acetylation","Regulation of TP53 Activity through Methylation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp 
from mitotic centrosomes"}

> <broad_targets>
{CLK1,CLK4,DYRK1A,DYRK1B}

> <broad_moa>
{"CLK inhibitor"}

> <synonyms>
{TG003,TG-003,"TG 003",300801-52-9,300801529,"300801 52 9","Cdc2-Like kinase inhibitor","Cdc2Like kinase inhibitor","Cdc2 Like kinase inhibitor","Cdc2-Like Kinase Inhibitor, TG003","Cdc2Like Kinase In
hibitor, TG003","Cdc2 Like Kinase Inhibitor","EMD 219479",219479}

> <pdid>
PD002657

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1893668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3253    1.1905    0.0000 N   0  0
   -6.1992   -0.0286    0.0000 C   0  0
   -5.3098   -1.2365    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.0409   -2.2431    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.8043    2.6128    0.0000 C   0  0
   -4.8986    3.8026    0.0000 C   0  0
   -5.4788    5.1858    0.0000 C   0  0
   -6.9669    5.3750    0.0000 C   0  0
   -7.8747    4.1809    0.0000 C   0  0
   -7.2945    2.7977    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19594

> <plate>
PLATE 010

> <well>
I18

> <supplier_cmpd_name>
(-)-Blebbistatin

> <ctcr_id>
7354

> <supplier_cmpd_id>
T6038

> <smiles>
Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4

> <pd_targets>
{KMT2A,MEN1,CYP3A4,CYP2C9,CYP2D6,CYP2C19,MAPT,RORC,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain,Enzyme,"Other cytosolic protein","Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear h
ormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Cytochrome P
450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis 
of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of maresins",Xenobiotics,
"Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{)BLEBBISTATI,(-)-Blebbistatin,()Blebbistatin,856925-71-8,856925718,(S)-(-)-Blebbistatin,(S)()Blebbistatin,(S)-blebbistatin,(S)blebbistatin,UNII-8WII7624I5,UNII8WII7624I5,CHEBI:75388,8WII7624I5,MFCD08
460907,"Blebbistatin, (-)-","Blebbistatin, ()",(&minus;)-Blebbistatin,(&minus;)Blebbistatin,"Blebbistatin (S)-form (MI)","Blebbistatin (S)form (MI)",(-)Blebbistatin,blebbistatin-(-),blebbistatin(),(?)
-Blebbista,(?)Blebbista,S7099}

> <pdid>
PD003595

> <targets>
{ATPase}

> <classes>
{}

> <pubchem_cids>
{5287792}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.5784   -7.5833    0.0000 C   0  0
    5.7048   -6.3639    0.0000 C   0  0
    6.3244   -4.9979    0.0000 C   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4688   -9.0963    0.0000 O   0  0
    2.1013   -8.0269    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    1.3786   -3.8595    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 11 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19595

> <plate>
PLATE 010

> <well>
I19

> <supplier_cmpd_name>
BH3I-1

> <ctcr_id>
11958

> <supplier_cmpd_id>
T1493

> <smiles>
CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(cc2)Br)SC1=S

> <pd_targets>
{BCL2L1,BCL2,MCL1,FFP,RORC,KMT2A,MEN1,FTL}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other ion channel",Transferase,"Nuclear receptor",Reader,"Miscellaneous ion channe
l","Nuclear hormone receptor subfamily 1",Bromodomain,"Bcl-2 family","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","Vesicle-mediated transport","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Cytok
ine Signaling in Immune system","RNA Polymerase II Transcription","Membrane Trafficking","FLT3 signaling in disease","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signalin
g pathways","Signaling by Interleukins","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Signaling by FLT3 ITD and TKD mutants",Inflammasomes,"Interleukin-4 and Interleukin-13 si
gnaling","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","RUNX3 Regulates Immune Response and Cel
l Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H3I,BH3I-1,BH3I1,300817-68-9,300817689,"BHI1;BH 3I1","BH3I 1",CBDivE_015522,CBDivE015522,CBDivE-015522,"CBDivE 015522","CID 6090108",SCHEMBL158041,BCP17483,MCULE-9914686114,MCULE9914686114,AK547723,Q
27163497,T1493}

> <pdid>
PD016575

> <targets>
{Bcl-xL-BH3,p53/MDM2,Bcl-2 Family,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2838988}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 N   0  0
  -11.6971    0.7094    0.0000 C   0  0
  -13.0013    1.4503    0.0000 C   0  0
  -14.2951    0.6913    0.0000 C   0  0
  -14.2848   -0.8086    0.0000 C   0  0
  -15.5786   -1.5676    0.0000 C   0  0
  -12.9806   -1.5496    0.0000 N   0  0
  -11.6867   -0.7907    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 16 28  2  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19596

> <plate>
PLATE 010

> <well>
I20

> <supplier_cmpd_name>
Omecamtiv mecarbil

> <ctcr_id>
3504

> <supplier_cmpd_id>
T2006

> <smiles>
COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F

> <pd_targets>
{MYH6,MYH7,MYH7B,MYL2,MYL3,MYL4,MYL7}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MYBPC3}

> <broad_moa>
{"cardiac myosin activator"}

> <synonyms>
{"Omecamtiv mecarbil",873697-71-3,873697713,"Omecamtiv mecarbil (CK-1827452)","Omecamtiv mecarbil (CK1827452)",CK-1827452,CK1827452,"CK 1827452",UNII-2M19539ERK,UNII2M19539ERK,AMG-423,AMG423,CHEMBL180
0955,2M19539ERK,CK-452,CK452,"Omecamtiv mecarbil (USAN:INN)",omecamtiv-mecarbil,omecamtivmecarbil,"omecamtiv mercarbil",MLS006011266,SCHEMB,T2006,S2623}

> <pdid>
PD010915

> <targets>
{ATPase,Myosin}

> <classes>
{Transmembrane Transporters,Cytoskeleton}

> <pubchem_cids>
{11689883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    7.5617   -2.6046    0.0000 S   0  0
    6.2433   -1.8892    0.0000 C   0  0
    4.8896   -2.5354    0.0000 S   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.5721   -0.1292    0.0000 C   0  0
    3.9177    1.2205    0.0000 O   0  0
    6.0471   -0.4021    0.0000 N   0  0
    7.1358    0.6272    0.0000 C   0  0
    8.5743    0.1993    0.0000 C   0  0
    9.6648    1.2304    0.0000 C   0  0
   11.1025    0.8027    0.0000 O   0  0
    9.3168    2.6895    0.0000 O   0  0
    6.7906    2.0878    0.0000 C   0  0
    7.8817    3.1172    0.0000 O   0  0
    5.3537    2.5185    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 16  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19597

> <plate>
PLATE 010

> <well>
I21

> <supplier_cmpd_name>
CID5721353

> <ctcr_id>
12704

> <supplier_cmpd_id>
T3940

> <smiles>
S=C1S/C(C(=O)N1C(CC(=O)O)C(=O)O)=C2/c3cc(Br)ccc3NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CID5721353,301356-95-6,301356956,"BCL6 Inhibitor",CHEMBL4066375,"79-6 (CID5721353, BCL6 inhibitor)","796 (CID5721353, BCL6 inhibitor)",Oprea1_558002,Oprea1558002,Oprea1-558002,"Oprea1 558002",Oprea1_
582624,Oprea1582624,Oprea1-582624,"Oprea1 582624",SCHEMBL10001244,SCHEMBL18586231,"BCL6 inhibitor(CID5721353)",BCP18443,EX-A1155,EXA1155,BDBM50260534,s8250,STK926357,AKOS000531744,AKOS,T3940}

> <pdid>
PD056787

> <targets>
{Bcl-6}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3800971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.7868    3.0152    0.0000 C   0  0
    6.4865    3.7630    0.0000 N   0  0
    6.4844    5.2638    0.0000 C   0  0
    7.7826    6.0168    0.0000 C   0  0
    7.7805    7.5168    0.0000 O   0  0
    5.1883    3.0099    0.0000 C   0  0
    3.8879    3.7577    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.5172   -2.9563    0.0000 N   0  0
    7.0095   -3.1079    0.0000 C   0  0
    7.7640   -4.4044    0.0000 C   0  0
    7.6149   -1.7355    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 12  1  0
 22 16  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 29  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19598

> <plate>
PLATE 010

> <well>
I22

> <supplier_cmpd_name>
PF 03716556

> <ctcr_id>
7177

> <supplier_cmpd_id>
T2093

> <smiles>
CN(CCO)C(=O)c1cc(NC2CCOc3cccc(C)c23)c4nc(C)cn4c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F371655,928774-43-0,928774430,PF-03716556,PF03716556,"PF 3716556",PF-3716556,PF3716556,"PF 03716556",UNII-701L6668UD,UNII701L6668UD,701L6668UD,CHEMBL3348943,DTXSID10648811,EX-A2129,EXA2129,ABP000709,
ZINC34893072,AKOS024458024,CCG-268592,CCG268592,CS-0412,CS0412,SB16512,NCGC00346889-01,NCGC0034688901,NCGC00346889-03,NCGC0034688903,S2222}

> <pdid>
PD039953

> <targets>
{ATPase,"Proton Pump"}

> <classes>
{}

> <pubchem_cids>
{25134521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    4.0363  -14.8198    0.0000 C   0  0
    4.7882  -13.5219    0.0000 O   0  0
    4.0405  -12.2205    0.0000 C   0  0
    2.5405  -12.2205    0.0000 C   0  0
    1.7905  -10.9214    0.0000 C   0  0
    2.5405   -9.6223    0.0000 C   0  0
    1.7928   -8.3210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0406   -9.6224    0.0000 C   0  0
    4.7905  -10.9215    0.0000 C   0  0
    6.2914  -10.9185    0.0000 O   0  0
    7.0396   -9.6184    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 12  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19599

> <plate>
PLATE 010

> <well>
J3

> <supplier_cmpd_name>
KY02111

> <ctcr_id>
1056

> <supplier_cmpd_id>
T2052

> <smiles>
COc1ccc(CCC(=O)Nc2sc3cc(Cl)ccc3n2)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{DKK1}

> <broad_moa>
{"WNT pathway inhibitor"}

> <synonyms>
{KY02111,1118807-13-8,1118807138,"KY 02111",KY0211,"N-(6-chlorobenzo(d)thiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide","N(6chlorobenzo(d)thiazol2yl)3(3,4dimethoxyphenyl)propanamide",KY-02111,"N-(6-c
hloro-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide","N(6chloro1,3benzothiazol2yl)3(3,4dimethoxyphenyl)propanamide",C18H17ClN2O3S,N-(6-Chloro-2-benzothiazolyl)-3,N(6Chloro2benzothiazolyl)3
,4-dimethoxyb,4dimethoxyb,T2052,S7096}

> <pdid>
PD010625

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{8582409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -5.2004   -5.9984    0.0000 C   0  0
   -5.2028   -7.4984    0.0000 C   0  0
   -3.9050   -8.2504    0.0000 C   0  0
   -2.6047   -7.5025    0.0000 C   0  0
   -2.6024   -6.0025    0.0000 C   0  0
   -3.9002   -5.2504    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 29 20  1  0
 11 30  1  0
 10 31  1  0
 31 32  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19600

> <plate>
PLATE 010

> <well>
J4

> <supplier_cmpd_name>
UCPH-101

> <ctcr_id>
11817

> <supplier_cmpd_id>
T4138

> <smiles>
COC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)CC(C3)C4=CC=CC5=CC=CC=C54)N)C#N

> <pd_targets>
{SLC1A3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC01 family of amino acid transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC1 family of amino acid transporters","Glutamate transporter subfamily"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC1A3 causes episodic ataxia 6 (EA6)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CPH10,UCPH-101,UCPH101,1118460-77-7,1118460777,"UCPH 101",C27H22N2O3,SCHEMBL562822,GTPL4609,DTXSID80649375,BCP29137,EX-A2602,EXA2602,AKOS024457635,CS-7960,CS7960,BS-14421,BS14421,HY-10914,HY10914,AK0
0779532,J-002643,J002643,Q27089063,T4138}

> <pdid>
PD051020

> <targets>
{EAAT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{25223366}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5721  -10.4982    0.0000 N   0  0
    3.8746   -9.7541    0.0000 C   0  0
    3.8824   -8.2533    0.0000 C   0  0
    5.1838   -7.5075    0.0000 C   0  0
    5.1886   -6.0075    0.0000 C   0  0
    3.8919   -5.2532    0.0000 N   0  0
    2.5905   -5.9992    0.0000 C   0  0
    2.5858   -7.4992    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19601

> <plate>
PLATE 010

> <well>
J5

> <supplier_cmpd_name>
WAY-262611

> <ctcr_id>
11676

> <supplier_cmpd_id>
T1971

> <smiles>
NCC1CCN(CC1)c1nccc(n1)c1cc2ccccc2cc1

> <pd_targets>
{DKK1}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","Signaling by LRP5 mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AY26261,WAY-262611,WAY262611,1123231-07-1,1123231071,MAY-262611,MAY262611,(1-(4-(naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine,(1(4(naphthalen2yl)pyrimidin2yl)piperidin4yl)methanamine,CHE
MBL570667,(1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl)methanamine,(1(4naphthalen2ylpyrimidin2yl)piperidin4yl)methanamine,(1-(4-(2-naphthalenyl)-2-pyrimidinyl)-4-piperidinyl)methanamine,(1(4(2na
phthalenyl)2pyrimidinyl)4piperidinyl)methanamine,C20H,T1971}

> <pdid>
PD013033

> <targets>
{Wnt/¦Â-catenin}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{25199517}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9074    5.2525    0.0000 O   0  0
   -5.2061    6.0048    0.0000 C   0  0
   -5.2034    7.5048    0.0000 O   0  0
   -6.5074    5.2571    0.0000 C   0  0
   -7.8064    6.0071    0.0000 C   0  0
   -9.1055    5.2571    0.0000 C   0  0
  -10.4045    6.0071    0.0000 O   0  0
   -9.1055    3.7571    0.0000 C   0  0
   -7.8065    3.0071    0.0000 C   0  0
   -6.5075    3.7570    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2911    5.2504    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19602

> <plate>
PLATE 010

> <well>
J6

> <supplier_cmpd_name>
WZB117

> <ctcr_id>
11842

> <supplier_cmpd_id>
T7018

> <smiles>
Oc1cc(ccc1)C(=O)Oc1c(OC(=O)c2cc(O)ccc2)cccc1F

> <pd_targets>
{SLC2A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WZB117,1223397-11-2,1223397112,"3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)","3Fluoro1,2phenylene bis(3hydroxybenzoate)",WZB-117,CHEMBL3092944,"WZB 117","(3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl) 3-
hydroxybenzoate","(3fluoro2(3hydroxybenzoyl)oxyphenyl) 3hydroxybenzoate",WBZ117,SCHEMBL19183300,AOB5670,BCP24665,EX-A1492,EXA1492,BDBM50444088,NSC750937,s7927,AKOS03294,T7018}

> <pdid>
PD040270

> <targets>
{GLUT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{46830365}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
   -1.9662    0.3862    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.9831    1.7204    0.0000 C   0  0
    0.5442    1.2289    0.0000 C   0  0
    0.5442   -0.4038    0.0000 C   0  0
    2.0715   -0.9304    0.0000 C   0  0
    2.5129   -2.3640    0.0000 O   0  0
    3.0546    0.3862    0.0000 N   0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
    4.5553    0.3815    0.0000 C   0  0
    5.4172    1.6021    0.0000 C   0  0
    6.9109    1.4648    0.0000 C   0  0
    7.5388    0.1025    0.0000 C   0  0
    6.6730   -1.1224    0.0000 C   0  0
    5.1793   -0.9851    0.0000 C   0  0
    9.0331   -0.0380    0.0000 C   0  0
    9.9010    1.1854    0.0000 O   0  0
    9.6594   -1.4019    0.0000 N   0  0
   11.1536   -1.5424    0.0000 C   0  0
   12.0195   -0.3175    0.0000 C   0  0
   13.5132   -0.4549    0.0000 C   0  0
   14.1411   -1.8172    0.0000 C   0  0
   13.2752   -3.0421    0.0000 C   0  0
   11.7816   -2.9047    0.0000 C   0  0
   10.9157   -4.1296    0.0000 N   0  0
   11.5436   -5.4918    0.0000 C   0  0
   13.0373   -5.6292    0.0000 C   0  0
   13.9031   -4.4043    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19603

> <plate>
PLATE 010

> <well>
J7

> <supplier_cmpd_name>
IWR-1-endo

> <ctcr_id>
476

> <supplier_cmpd_id>
T2651

> <smiles>
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6

> <pd_targets>
{TNKS,PARP2,TNKS2,PARP1,WNT3}

> <pathway_gtopdb>
{Enzyme,Transferase,"Secreted protein"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Disease,"Intracellular signaling by second messengers","Base Excision Repair","Infectious disease","PIP3 activates AKT signaling","Resolution of Abasic Sites (AP si
tes)","Influenza Infection","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","Regulation of PTEN sta
bility and activity","POLB-Dependent Long Patch Base Excision Repair","vRNA Synthesis","Signaling by GPCR","GPCR ligand binding","Class B/2 (Secretin family receptors)"}

> <broad_targets>
{TNKS}

> <broad_moa>
{"WNT signaling inhibitor negative control"}

> <synonyms>
{IWR-1-endo,IWR1endo,IWR-1,IWR1,1127442-82-3,1127442823,"exo-IWR 1","exoIWR 1","IWR 1-exo","IWR 1exo","endo-IWR 1;IWR-1-endo","endoIWR 1;IWR1endo",IWR1-endo,ChemDiv1_005302,ChemDiv1005302,ChemDiv1-005
302,"ChemDiv1 005302",Oprea1_037138,Oprea1037138,Oprea1-037138,"Oprea1 037138",Oprea1_443063,Oprea1443063,Oprea1-443063,"Oprea1 443063",SCHEMBL12549749,HMS602A22,AKOS026750583,MCULE-3071241001,MCULE30
71241001,AS-56164,AS56164,DA-34780,DA34780,EU-0039994,EU0039994,FT-0670579,FT0670579,FT-0670580,FT0670580,SR-010004,SR010004,T2651,S7086}

> <pdid>
PD012999

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{3137736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1017   -6.1219    0.0000 N   0  0
   -4.6332   -7.5468    0.0000 N   0  0
   -3.1332   -7.5416    0.0000 C   0  0
   -2.6746   -6.1134    0.0000 S   0  0
   -2.2458   -8.7488    0.0000 C   0  0
   -0.7540   -8.5846    0.0000 C   0  0
    0.1349   -9.7939    0.0000 C   0  0
    1.6267   -9.6296    0.0000 C   0  0
    2.5156  -10.8389    0.0000 C   0  0
    4.0069  -10.6770    0.0000 N   0  0
    4.8928  -11.8874    0.0000 N   0  0
    4.2875  -13.2598    0.0000 C   0  0
    2.7963  -13.4219    0.0000 C   0  0
    1.9104  -12.2115    0.0000 C   0  0
    5.1715  -14.4727    0.0000 N   0  0
    4.5639  -15.8451    0.0000 C   0  0
    3.0724  -16.0045    0.0000 O   0  0
    5.4478  -17.0580    0.0000 C   0  0
    4.8403  -18.4303    0.0000 C   0  0
    5.7220  -19.6439    0.0000 C   0  0
    5.1120  -21.0142    0.0000 C   0  0
    3.6202  -21.1711    0.0000 C   0  0
    2.7384  -19.9577    0.0000 C   0  0
    3.3484  -18.5873    0.0000 C   0  0
    5.9917  -22.2302    0.0000 O   0  0
    5.3794  -23.6004    0.0000 C   0  0
    6.2586  -24.8157    0.0000 F   0  0
    3.8873  -23.7547    0.0000 F   0  0
    4.7668  -24.9696    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19604

> <plate>
PLATE 010

> <well>
J8

> <supplier_cmpd_name>
CB-839

> <ctcr_id>
11501

> <supplier_cmpd_id>
T6797

> <smiles>
c1ccnc(c1)CC(=O)Nc1nnc(s1)CCCCc1nnc(cc1)NC(=O)Cc1cc(ccc1)OC(F)(F)F

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GLS}

> <broad_moa>
{"glutaminase inhibitor"}

> <synonyms>
{B83,CB-839,CB839,1439399-58-2,1439399582,Telaglenastat,UNII-U6CL98GLP4,UNIIU6CL98GLP4,U6CL98GLP4,63J,"CB 839","Telaglenastat (USAN)",CB-839(Telaglenastat),CB839(Telaglenastat),"Telaglenastat (USAN/IN
N)",GTPL9053,"CB-839 (WHO-DD)","CB839 (WHODD)",CHEMBL3639788,SCHEMBL14987180,BDBM109086,HMS3741E19,HMS3873G13,AMY168,T6797}

> <pdid>
PD012997

> <targets>
{GLUT,Autophagy,Glutaminase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71577426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    3.8794    1.4442    0.0000 C   0  0
    4.8823    2.5608    0.0000 C   0  0
    4.4165    3.9867    0.0000 O   0  0
    6.3509    2.2515    0.0000 N   0  0
    7.3537    3.3681    0.0000 C   0  0
    8.8220    3.0612    0.0000 C   0  0
    9.8221    4.1792    0.0000 C   0  0
    9.3539    5.6042    0.0000 C   0  0
   10.3544    6.7228    0.0000 C   0  0
   11.8232    6.4182    0.0000 C   0  0
   12.8214    7.5377    0.0000 C   0  0
   12.3510    8.9621    0.0000 C   0  0
   10.8823    9.2668    0.0000 C   0  0
    9.8840    8.1472    0.0000 C   0  0
    7.8856    5.9113    0.0000 N   0  0
    6.8856    4.7933    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 12  1  0
  4 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28  2  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19605

> <plate>
PLATE 010

> <well>
J9

> <supplier_cmpd_name>
ETC-159

> <ctcr_id>
11688

> <supplier_cmpd_id>
T4043

> <smiles>
O=c1c2c(ncn2CC(=O)Nc2ccc(c3ccccc3)nn2)n(C)c(=O)n1C

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"beta catenin inhibitor","porcupine inhibitor"}

> <synonyms>
{TC15,ETC-159,ETC159,1638250-96-0,1638250960,ETC-1922159,ETC1922159,UNII-5L854240DQ,UNII5L854240DQ,CHEMBL3633802,"2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide","2(1,3dimeth
yl2,6dioxopurin7yl)N(6phenylpyridazin3yl)acetamide",5L854240DQ,SCHEMBL17626176,GTPL11168,BCP20688,EX-A2302,EXA2302,BDBM50133866,NSC809251,ZINC175660737,CS-5162,CS5162,ET,T4043}

> <pdid>
PD062918

> <targets>
{¦Â-catenin,Porcupine,Wnt}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{86280523}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 F   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -2.9101   -6.2318    0.0000 C   0  0
   -1.4869   -5.7581    0.0000 F   0  0
   -3.2111   -7.7012    0.0000 F   0  0
   -1.7882   -7.2273    0.0000 F   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 N   0  0
   -7.7388   -4.0972    0.0000 C   0  0
   -8.6192   -5.3127    0.0000 C   0  0
  -10.1115   -5.1612    0.0000 C   0  0
  -10.9890   -6.3778    0.0000 C   0  0
  -10.3741   -7.7460    0.0000 C   0  0
  -11.2520   -8.9632    0.0000 C   0  0
  -12.1295  -10.1798    0.0000 N   0  0
   -8.8818   -7.8975    0.0000 C   0  0
   -8.0043   -6.6809    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 C   0  0
   -5.5479   -1.6669    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  3  0
 29 32  1  0
 32 33  2  0
 33 26  1  0
 24 34  1  0
 34 17  2  0
 34 35  1  0
  2 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19606

> <plate>
PLATE 010

> <well>
J10

> <supplier_cmpd_name>
BAY-876

> <ctcr_id>
11805

> <supplier_cmpd_id>
T3713

> <smiles>
O=C(c1nc2cc(F)ccc2c(c1)C(=O)Nc1c(C(F)(F)F)nn(Cc2ccc(C#N)cc2)c1C)N

> <pd_targets>
{HRH1,SLC2A3,SLC2A4,HRH2,SLC2A2,SLC2A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Monoamine receptor"
,"SLC02 family of hexose and sugar alcohol transporters","Histamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Histamine receptors","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Transport of small molecules",Disease,"Signaling by GPCR","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Infectious
 disease","Disorders of transmembrane transporters","GPCR ligand binding","Generic Transcription Pathway","Cellular hexose transport","Leishmania infection","SLC transporter disorders","Class A/1 (Rho
dopsin-like receptors)","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Defective SLC2A1 causes GLUT1 deficienc
y syndrome 1 (GLUT1DS1)","Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Anti-inflammatory response favouring Leishmania parasite infection","Histamine receptors","
ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AY87,BAY-876,BAY876,1799753-84-6,1799753846,"BAY 876",CHEMBL4448899,SCHEMBL16855691,BCP25065,EX-A1302,EXA1302,BDBM50514308,MFCD30377201,NSC793149,s8452,ZINC521836459,CCG-269665,CCG269665,CS-5809,CS58
09,NSC-793149,SB19770,NCGC00488701-01,NCGC0048870101,AS-74997,AS74997,"BAY-876, >=98 (HPLC)","BAY876, >=98 (HPLC)",HY-100017,HY100017,T3713}

> <pdid>
PD061158

> <targets>
{GLUT1,GLUT2,GLUT3,GLUT4}

> <classes>
{Metabolism}

> <pubchem_cids>
{118191391}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    7.7884    1.5180    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    3.7260   -8.4895    0.0000 N   0  0
    3.1206   -9.8619    0.0000 C   0  0
    1.6283   -9.7103    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  3  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19607

> <plate>
PLATE 010

> <well>
J11

> <supplier_cmpd_name>
NCB-0846

> <ctcr_id>
11689

> <supplier_cmpd_id>
T4011

> <smiles>
C1C[C@H](CC[C@H]1O)Oc1cccc2cnc(nc12)Nc1cc2c(cc1)nc[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CB084,NCB-0846,NCB0846,1792999-26-8,1792999268,cis-4-(2-(3H-Benzo(d)imidazol-5-ylamino)quinazolin-8-yloxy)cyclohexanol,cis4(2(3HBenzo(d)imidazol5ylamino)quinazolin8yloxy)cyclohexanol,cis-4-((2-(1H-Be
nzimidazol-6-ylamino)-8-quinazolinyl)oxy)-cyclohexanol,cis4((2(1HBenzimidazol6ylamino)8quinazolinyl)oxy)cyclohexanol,Cis-4-((2-(1h-Benzimidazol-5-Ylamino)quinazolin-8-Yl)oxy)cyclohexanol,Cis4((2(1hBen
zimidazol5Ylamino)quinazolin8Yl)oxy)cyclohexanol,SCHEMBL1804,T4011}

> <pdid>
PD063722

> <targets>
{Wnt/beta-catenin,TNIK}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{91801204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 S   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1348   -9.7939    0.0000 S   0  0
   -1.6266   -9.6297    0.0000 C   0  0
   -2.5155  -10.8389    0.0000 C   0  0
   -4.0073  -10.6747    0.0000 C   0  0
   -4.9971  -11.7848    0.0000 S   0  0
   -6.3631  -11.1652    0.0000 C   0  0
   -6.1959   -9.6745    0.0000 N   0  0
   -4.7266   -9.3729    0.0000 N   0  0
   -7.6674  -11.9025    0.0000 N   0  0
   -8.9607  -11.1412    0.0000 C   0  0
   -8.9477   -9.6413    0.0000 O   0  0
  -10.2672  -11.8799    0.0000 C   0  0
  -11.5606  -11.1185    0.0000 C   0  0
  -12.8675  -11.8549    0.0000 C   0  0
  -14.1586  -11.0913    0.0000 C   0  0
  -14.1430   -9.5914    0.0000 C   0  0
  -12.8362   -8.8550    0.0000 C   0  0
  -11.5450   -9.6185    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19608

> <plate>
PLATE 010

> <well>
J12

> <supplier_cmpd_name>
BPTES

> <ctcr_id>
11846

> <supplier_cmpd_id>
T6791

> <smiles>
O=C(Cc1ccccc1)Nc1nnc(s1)CCSCCc1sc(nn1)NC(=O)Cc1ccccc1

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPTES,314045-39-1,314045391,"Bis-2-(5-phenylacetamido-1,3,4-thiadiazol-2-yl)ethyl sulfide","Bis2(5phenylacetamido1,3,4thiadiazol2yl)ethyl sulfide",CHEMBL2177757,3uo9,4jkt,04A,SCHEMBL2640644,"Glutamin
ase Inhibitor II, BPTES",SNX1770,HMS3866K13,BCP15991,"BPTES, >=95 (HPLC)",EX-A2297,EXA2297,SNX-1770,ZINC4426660,BDBM50400050,T6791}

> <pdid>
PD012825

> <targets>
{"Glutaminase GLS1 (KGA)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{3372016}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
   16.8531   -1.9300    0.0000 K   0  3
    6.8386   -4.4700    0.0000 S   0  0
    8.0476   -5.3578    0.0000 C   0  0
    8.0400   -6.8578    0.0000 S   0  0
    9.2656   -4.4823    0.0000 N   0  0
    8.8094   -3.0534    0.0000 C   0  0
    9.6900   -1.8391    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
   10.6892   -4.9496    0.0000 C   0  0
   11.8081   -3.9494    0.0000 C   0  0
   13.2341   -4.4174    0.0000 C   0  0
   14.3525   -3.4178    0.0000 O   0  0
   13.5411   -5.8857    0.0000 O   0  5
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  4   1   1  21   1  23  -1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19609

> <plate>
PLATE 010

> <well>
J13

> <supplier_cmpd_name>
KYA1797K

> <ctcr_id>
11682

> <supplier_cmpd_id>
T6868

> <smiles>
[K+].S1C(=S)N(C(=O)/C/1=C/c1oc(cc1)c1ccc(cc1)[N+](=O)[O-])CCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KYA1797K,1956356-56-1,1956356561,"KYA 1797K",EX-A2498,EXA2498,s8327,"KYA1797K potassium salt, >=98 (HPLC)",A16353,T6868}

> <pdid>

> <targets>
{Wnt/¦Â-catenin,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{119057297}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -3.8911    9.7534    0.0000 C   0  0
   -5.1878   10.5074    0.0000 O   0  0
   -2.5892   10.5001    0.0000 N   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2839   12.7492    0.0000 C   0  0
   -1.2818   14.2492    0.0000 C   0  0
   -2.5798   15.0010    0.0000 C   0  0
   -3.8799   14.2529    0.0000 N   0  0
   -3.8820   12.7529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19610

> <plate>
PLATE 010

> <well>
J14

> <supplier_cmpd_name>
STF-31

> <ctcr_id>
8318

> <supplier_cmpd_id>
T2363

> <smiles>
CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3

> <pd_targets>
{NAMPT}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Nicotinate metabolism","Nicotinamide salvaging"}

> <broad_targets>
{NAMPT,SLC2A1}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{STF31,724741-75-7,724741757,"STF 31",CHEMBL3105156,4-((((4-Tert-Butylphenyl)sulfonyl)amino)methyl)-N-(Pyridin-3-Yl)benzamide,4((((4TertButylphenyl)sulfonyl)amino)methyl)N(Pyridin3Yl)benzamide,4-(((4-
(tert-butyl)phenyl)sulfonamido)methyl)-N-(pyridin-3-yl)benzamide,4(((4(tertbutyl)phenyl)sulfonamido)methyl)N(pyridin3yl)benzamide,4-(((4-tert-butylphenyl)sulfonylamino)methyl)-N-pyridin-3-y,4(((4tertb
utylphenyl)sulfonylamino)methyl)Npyridin3y,T2363,4484,STF-31}

> <pdid>
PD003497

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{984333}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2005   -5.5050    0.0000 C   0  0
    0.3538   -6.7432    0.0000 O   0  0
    2.6961   -5.6197    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -3.8747    1.9610    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -2.3283    4.8346    0.0000 O   0  0
   -0.2015    3.2154    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19611

> <plate>
PLATE 010

> <well>
J15

> <supplier_cmpd_name>
Xanthatin

> <ctcr_id>
12705

> <supplier_cmpd_id>
T3S0153

> <smiles>
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthatin,8-Epixanthatin,8Epixanthatin,26791-73-1,26791731,NCI60_000832,NCI60000832,NCI60-000832,"NCI60 000832",FT-0775577,FT0775577,T3S0153}

> <pdid>
PD087416

> <targets>
{Wnt/¦Â-catenin,Apoptosis,Bacterial,Lipoxygenase,VEGFR}

> <classes>
{Stem Cells,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{282783}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 13  0  0  0  0            999 V2000
   10.2999   -0.0085    0.0000 Na  0  3
    2.5971    4.5008    0.0000 N   0  0
    2.5986    3.0008    0.0000 C   0  0
    3.8985    2.2508    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 P   0  0
    7.7989    1.5002    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
    3.8760   -0.7669    0.0000 P   0  0
    2.5777   -1.5181    0.0000 O   0  0
    2.5762   -0.0183    0.0000 O   0  5
    3.8773   -2.2669    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19612

> <plate>
PLATE 010

> <well>
J16

> <supplier_cmpd_name>
Alendronate sodium hydrate

> <ctcr_id>
1078

> <supplier_cmpd_id>
T6373

> <smiles>
[Na+].NCCCC(O)([P](O)(O)=O)[P](O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW121,"ALENDRONATE SODIUM",129318-43-0,129318430,Fosamax,Binosto,Fosamac,Onclast,UNII-4988K7X26P,UNII4988K7X26P,"Sodium alendronate","MK 217","Alendronate sodium anhydrous","Alendronate, Sodium Sa
lt",MK-217,MK217,G-704650,G704650,"Onclast; Osteovan; Sodium alendronate",4988K7X26P,Alendr,T6373,Prestw-1210,"Alendronate sodium hydrate","Alendronate sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760285,58788844,62958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   11.6905    0.7825    0.0000 C   0  0
   10.3875    1.5257    0.0000 C   0  0
   10.3802    3.0257    0.0000 O   0  0
    9.0919    0.7681    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6015   -2.9986    0.0000 C   0  0
    3.9027   -3.7449    0.0000 N   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0
    1.3089   -5.2523    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
   -1.2892   -5.2597    0.0000 C   0  0
   -1.2934   -3.7597    0.0000 C   0  0
    0.0035   -3.0060    0.0000 C   0  0
    1.3046   -3.7523    0.0000 C   0  0
    5.1857   -4.4608    0.0000 C   0  0
    3.8760   -6.7445    0.0000 C   0  0
    1.3013   -0.7461    0.0000 C   0  0
    1.3018    0.7539    0.0000 O   0  0
    0.0018   -1.4953    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
 15 23  1  0
 15 24  1  0
 12 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19613

> <plate>
PLATE 010

> <well>
J17

> <supplier_cmpd_name>
IQ-1

> <ctcr_id>
11679

> <supplier_cmpd_id>
T3635

> <smiles>
CC(=O)c1ccc(cc1)N/N=C(\C1=NC(Cc2ccccc12)(C)C)/C(=O)N

> <pd_targets>
{RORC,SMN1,MAPT,HTT,LMNA,MAPK1,DYRK1A}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protein",Enzyme,"Nuclear receptor",Reader,Kinase,"Nuclear hormone receptor subfamily 1","
Methyl-lysine/arginine binding protein","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Tudor domain","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F member 
3","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinase
s)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","ERK subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of RNA","Neuronal System","Cell Cycle","Immune System","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses",Mitotic,"Innate Immune System","Generic Transcription Pathway","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Toll-like Receptor Cascades","Mitoti
c G1 phase and G1/S transition","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Tol
l Like Receptor 5 (TLR5) Cascade","G0 and Early G1","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic A
naphase","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformat
ion","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q,IQ-1,IQ1,331001-62-8,331001628,CHEBI:125561,CCG-208080,CCG208080,AC-33055,AC33055,BS-16587,BS16587,T3635}

> <pdid>
PD056676

> <targets>
{Wnt}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{5721207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
   10.2719   -7.5038    0.0000 S   0  0
   10.2774   -6.0038    0.0000 C   0  0
   11.5794   -5.2573    0.0000 C   0  0  1  0  0  0
   11.5849   -3.7565    0.0000 C   0  0
   12.8869   -3.0100    0.0000 N   0  0
   12.8923   -1.5092    0.0000 C   0  0
   14.1926   -0.7612    0.0000 C   0  0
   14.1949    0.7388    0.0000 C   0  0
   12.8971    1.4908    0.0000 C   0  0
   11.5968    0.7429    0.0000 C   0  0
   11.5945   -0.7571    0.0000 C   0  0
   10.2971    1.4933    0.0000 C   0  0
   10.2971    2.9933    0.0000 C   0  0
    8.9980    3.7433    0.0000 C   0  0
    7.6990    2.9933    0.0000 C   0  0
    7.6990    1.4933    0.0000 C   0  0
    8.9980    0.7433    0.0000 C   0  0
    8.9981   -0.7567    0.0000 C   0  0
    7.6990   -1.5067    0.0000 C   0  0
    6.4000   -0.7567    0.0000 C   0  0
    6.4000    0.7433    0.0000 C   0  0
   12.9026    2.9916    0.0000 C   0  0
   11.6061    3.7460    0.0000 O   0  0
   14.2047    3.7381    0.0000 N   0  0
   14.2102    5.2389    0.0000 C   0  0  2  0  0  0
   15.5122    5.9854    0.0000 C   0  0
   16.8087    5.2310    0.0000 O   0  0
   15.5178    7.4862    0.0000 O   0  0
   16.8191    8.2322    0.0000 C   0  0
   12.9145    5.9964    0.0000 C   0  0
   12.9217    7.4972    0.0000 C   0  0
   11.6268    8.2542    0.0000 C   0  0
   14.2246    8.2405    0.0000 C   0  0
   12.8759   -6.0116    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 16 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 10 41  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19614

> <plate>
PLATE 010

> <well>
J18

> <supplier_cmpd_name>
GGTI 298

> <ctcr_id>
11841

> <supplier_cmpd_id>
T6844

> <smiles>
OC(=O)C(F)(F)F.SC[C@@H](CNc1ccc(c(c1)c1cccc2c1cccc2)C(=O)N[C@H](C(=O)OC)CC(C)C)N

> <pd_targets>
{FNTA,PGGT1B,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CDKN1A}

> <broad_moa>
{"GGTase inhibitor"}

> <synonyms>
{"GGTI298 Trifluoroacetate",1217457-86-7,1217457867,"Ggti 298","GGTI-298 TFA","GGTI298 TFA",180977-44-0,180977440,"GGTI298 (Trifluoroacetate)","1217457-86-7 (TFA)","1217457867 (TFA)","GGTI 298 TFA sal
t","GGTI 298 trifluoroacetate salt hydrate","GGTI-298 TFA salt","GGTI298 TFA salt",CHEMBL4556549,SCHEMBL16499780,DTXSI,T6844,"GGTI 298"}

> <pdid>
PD046296

> <targets>
{"GGTase I"}

> <classes>
{Metabolism}

> <pubchem_cids>
{16078971}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19615

> <plate>
PLATE 010

> <well>
J19

> <supplier_cmpd_name>
Methyl Vanillate

> <ctcr_id>
11672

> <supplier_cmpd_id>
T2818

> <smiles>
COC(=O)c1cc(OC)c(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl vanillate","Methyl 4-hydroxy-3-methoxybenzoate","Methyl 4hydroxy3methoxybenzoate",3943-74-6,3943746,"Methyl 3-methoxy-4-hydroxybenzoate","Methyl 3methoxy4hydroxybenzoate","Vanillic acid, meth
yl ester","4-Hydroxy-3-methoxybenzoic acid methyl ester","4Hydroxy3methoxybenzoic acid methyl ester","BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER","BENZOIC ACID, 4HYDROXY3METHOXY, METHYL ESTER",M
ethy,T2818,"Methyl Vanillate"}

> <pdid>
PD004190

> <targets>
{Wnt}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{19844}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5086    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  3  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19616

> <plate>
PLATE 010

> <well>
J20

> <supplier_cmpd_name>
Entacapone

> <ctcr_id>
3223

> <supplier_cmpd_id>
T2216

> <smiles>
CCN(CC)C(=O)/C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)C#N

> <pd_targets>
{COMT,FFP,LSS,LMNA,FTO,KMT2A,MEN1,ABCC3,ABCC4,GPR35,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,"Membrane receptor",Transferase,Isomerase,Oxidoreductase,Reader,"Primary active transporter","Family A G protein-coupled receptor",Br
omodomain,"ATP-binding cassette","Small molecule receptor (family A GPCR)","ABCC subfamily","Carboxylic acid receptor","ABCB subfamily","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Catecholamine turnover","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","ATP-binding cassette transporter family","G protein-coupled receptors","2.1.1.
43 Histone methyltransferases (HMTs)","ABCC subfamily","Orphan and other 7TM receptors","ABCB subfamily","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair","Gene expression (Transcription)",Hemostasis,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"DNA D
amage Reversal","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Signaling by GPCR","Neurotransmitter clearance","Metabolism of steroids","M Phase","Reversal of alk
ylation damage by DNA dioxygenases","Generic Transcription Pathway","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","Dopamine clearance from the synaptic cleft","Regulation of cho
lesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Bile acid and bile salt metabolism","Platelet degranulation","Class A/1 (Rhodopsin-like 
receptors)","Enzymatic degradation of dopamine by COMT","Activation of gene expression by SREBF (SREBP)","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platele
t function","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Init
iation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{COMT}

> <broad_moa>
{"catechol O methyltransferase inhibitor"}

> <synonyms>
{RESTW140,ENTACAPONE,130929-57-6,130929576,Comtan,Comtess,Entacaponum,OR-611,OR611,Entacapona,"(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide","(E)2cyano3(3,4dihydroxy5nitrophenyl)N
,Ndiethylacrylamide","(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide","(E)alphaCyanoN,Ndiethyl3,4dihydroxy5nitrocinnamamide",2-Cyano-N,2CyanoN,N-diethyl-3-(3,Ndiethyl3(3,4-dihydroxy-5-ni
tr,4dihydroxy5nitr,T2216,Prestw-1403,Entacapone}

> <pdid>
PD009994

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19617

> <plate>
PLATE 010

> <well>
J21

> <supplier_cmpd_name>
Isoquercitrin

> <ctcr_id>
4326

> <supplier_cmpd_id>
T5S0754

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Isoquercetin,Isoquercitrin,482-35-9,482359,"Quercetin 3-glucoside","Quercetin 3glucoside",Hirsutrin,"Quercetin 3-o-glucopyranoside","Quercetin 3oglucopyranoside",3-Glucosylquercetin,3Glucosylquerceti
n,"Glucosyl 3-quercetin","Glucosyl 3quercetin","Quercetol 3-glucoside","Quercetol 3glucoside","Quercetin 3-D-glucoside","Quercetin 3Dglucoside","Quercetin 3-O-glucoside","Quercetin 3Oglucoside","Querc
etin 3-monogluc","Quercetin 3monogluc",SAM001246767,CPD000466391}

> <pdid>
PD002964

> <targets>
{NF-ºB,NO Synthase}

> <classes>
{Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{5280804}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  3
   -6.4772   -3.7666    0.0000 O   0  5
   -3.8794   -3.7535    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19618

> <plate>
PLATE 010

> <well>
J22

> <supplier_cmpd_name>
Tolcapone

> <ctcr_id>
6409

> <supplier_cmpd_id>
T6708

> <smiles>
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O

> <pd_targets>
{COMT,ABCB11,LSS,TTR,GPR35,ABCC4,KLF10,ABCC3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Secreted protein","Membrane receptor","Unclassified protein",Transferase,"Primary active transporter",Isomerase,"Family A G protein-coupled receptor","ATP-binding cassette","Small
 molecule receptor (family A GPCR)","ABCB subfamily","Carboxylic acid receptor","ABCC subfamily","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets",Receptors,"Catecholamine turnover","ATP-binding cassette transporter family","Lanosterol biosynthesis pathway",Transthyretin,"G protein-coupled receptors"
,"ABCB subfamily","Orphan and other 7TM receptors","ABCC subfamily","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction",Hemostasis,"Transmission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Platelet activation","signaling and aggregation","Neu
rotransmitter clearance","Metabolism of steroids","GPCR downstream signalling","GPCR ligand binding","Response to elevated platelet cytosolic Ca2+","Dopamine clearance from the synaptic cleft","Bile a
cid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Enzymatic degra
dation of dopamine by COMT","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Recycling of bile acids and salts","Synthesis of bile 
acids and bile salts via 7alpha-hydroxycholesterol","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{COMT}

> <broad_moa>
{"catechol O methyltransferase inhibitor"}

> <synonyms>
{Tolcapone,134308-13-7,134308137,Tasmar,"Ro 40-7592","Ro 407592","(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone","(3,4Dihydroxy5nitrophenyl)(4methylphenyl)methanone","3,4-Dihydroxy-4'-methyl-
5-nitrobenzophenone","3,4Dihydroxy4'methyl5nitrobenzophenone","(3,4-dihydroxy-5-nitrophenyl)(p-tolyl)methanone","(3,4dihydroxy5nitrophenyl)(ptolyl)methanone",Ro-40-7592,Ro407592,(3,4-dihydroxy-5-nitro
phenyl)-(4-methy,4dihydroxy5nitrophenyl)(4methy,T6708,S4021}

> <pdid>
PD010101

> <targets>
{Transferase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4659569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0970   -6.1150    0.0000 C   0  0
   -0.5664   -7.5397    0.0000 N   0  0
   -2.0664   -7.5335    0.0000 N   0  0
   -2.5240   -6.1051    0.0000 C   0  0
   -3.9459   -5.6272    0.0000 O   0  0
   -2.9535   -8.7440    0.0000 C   0  0
   -2.5952  -10.1826    0.0000 S   0  0
   -3.8772  -10.9613    0.0000 C   0  0
   -5.0140   -9.9828    0.0000 C   0  0
   -4.4346   -8.5992    0.0000 N   0  0
   -6.4746  -10.3275    0.0000 C   0  0
   -7.0105  -11.7232    0.0000 C   0  0
   -8.4921  -11.9569    0.0000 C   0  0
   -9.4354  -10.7905    0.0000 C   0  0
   -8.8969   -9.3905    0.0000 C   0  0
   -7.4152   -9.1568    0.0000 C   0  0
    1.3287   -5.6489    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19619

> <plate>
PLATE 010

> <well>
K3

> <supplier_cmpd_name>
BAM7

> <ctcr_id>
7336

> <supplier_cmpd_id>
T2453

> <smiles>
CCOc1ccccc1N\N=C\2C(=NN(C2=O)c3scc(n3)c4ccccc4)C

> <pd_targets>
{BCL2,BAX}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Innate Immune System","RNA Polymerase II Transcription","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathway
s","Generic Transcription Pathway",Inflammasomes,"Transcriptional Regulation by TP53","The NLRP1 inflammasome","TP53 Regulates Transcription of Cell Cycle Genes","TP53 Regulates Transcription of Genes
 Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
{BAX}

> <broad_moa>
{"BAX activator"}

> <synonyms>
{BAM7,S7105}

> <pdid>
PD012596

> <targets>
{Bcl-2}

> <classes>
{}

> <pubchem_cids>
{5754137}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  1  0            999 V2000
   11.4936   -2.0085    0.0000 Cl  0  5
    5.1889   -6.0106    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 N   0  0
    5.1963   -3.0116    0.0000 C   0  0
    6.4929   -3.7658    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    3.9823   -1.5719    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0  2  0  0  0
    3.2075    1.2189    0.0000 C   0  0
    4.4919    1.9936    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9936   -2.0085    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  1
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19620

> <plate>
PLATE 010

> <well>
K4

> <supplier_cmpd_name>
Milnacipran hydrochloride

> <ctcr_id>
1874

> <supplier_cmpd_id>
T1189

> <smiles>
[Cl-].CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2.[H+]

> <pd_targets>
{SLC6A4,SLC6A3,SLC6A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,MAPK1,KDM4E,CYP2D6,NET}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","NM
DA receptor",Enzyme,"Epigenetic regulator",Kinase,Eraser,"Cytochrome P450","Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","CMGC protein kinase group","Jumonji domain-containing","Cyt
ochrome P450 family 2D","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome
 P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Disorders of transmembrane transporters","Neurotransmitter clearance","SLC transporter disorders","Serotonin clearance from the syna
ptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Immune System",Metabolism,"Innate Immune System","Biological oxida
tions","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma 
membrane",Xenobiotics,"MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Milnacipran hydrochloride","Milnacipran HCl",101152-94-7,101152947,"101152 94 7",Savella,Milnacipran,"Milnacipran (hydrochloride)","F 2207",175131-61-0,175131610,"175131 61 0","(1R-cis)-Milnacipran 
Hydrochloride","(1Rcis)Milnacipran Hydrochloride","(1Rcis)Milnacipran Hydrochl",T2594,SAM001247035,Levomilnacipran,CPD000449266}

> <pdid>
PD009171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{55480,67108486,163701}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
  1 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19621

> <plate>
PLATE 010

> <well>
K5

> <supplier_cmpd_name>
Alpinetin

> <ctcr_id>
12706

> <supplier_cmpd_id>
T3867

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(cc2OC)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alpinetin,36052-37-6,36052376,(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one,(S)7Hydroxy5methoxy2phenylchroman4one,(-)-alpinetin,()alpinetin,(S)-7-Hydroxy-5-methoxyflavanone,(S)7Hydroxy5methoxyflavano
ne,"4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro7hydroxy5methoxy2phenyl, (2S)",5-O-Methylpinocembrin,5OMethylpinocembrin,(2S)-7-hydroxy-5-met
hoxy-2-phenyl-,(2S)7hydroxy5methoxy2phenyl,T3867}

> <pdid>
PD065184

> <targets>
{Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{154279}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8927   -4.7525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  1  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  2  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  1  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  2  0  0  0
    3.4799   -5.4672    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  2  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 25  1  0
 33 34  1  1
 22 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 20  1  0
 39 40  1  1
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19622

> <plate>
PLATE 010

> <well>
K6

> <supplier_cmpd_name>
Diosmin

> <ctcr_id>
3178

> <supplier_cmpd_id>
T0878

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
{KMT2A,MEN1,AMPC,POLB,KDM1A,AURKB,AHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Hydrolase,Eraser,Kinase,Bromodomain,"Lysine demethylase","Protein Kinase","Lysine-specific demethylase","Other protein kinase group","Other
 protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Catalytic receptors","Aryl hydrocarbon receptor","1.14.11.- Histone demethylases","Receptor kinases","Other protein kinases","
Aurora kinase (Aur) family"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Cell Cycle",Metabolism,"Base Excision Repair","Intracellular signaling by second messengers",Mitotic,"Biological oxidations","Resolution of Abasic Sites (AP sites)
","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Mitotic Metaphas
e and Anaphase","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair","Regulation of PTEN gene transcription","Mitotic Anaphase","Endogenous sterols","Separat
ion of Sister Chromatids"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","capillary stabilizing agent"}

> <synonyms>
{Spectrum_001563,Spectrum001563,Spectrum-001563,"Spectrum 001563",Spectrum2_000858,Spectrum2000858,Spectrum2-000858,"Spectrum2 000858",Spectrum3_001571,Spectrum3001571,Spectrum3-001571,"Spectrum3 0015
71",Spectrum4_000168,Spectrum4000168,Spectrum4-000168,"Spectrum4 000168",Spectrum5_001243,Spectrum5001243,Spectrum5-001243,"Spectrum5 001243",BSPBio_003102,BSPBio003102,BSPBio-003102,"BSPBio 003102",K
BioGR_000655,KBioGR000655,KBioGR-000655,"KBioGR 000655",KBioSS_002043,KBioSS002043,KBioSS-002043,"KBioSS 002043",DivK1c_000671,DivK1c000671,DivK1c-000671,"DivK1c 000671",SPECTRUM1503219,SPBio_000875,S
PBio000875,SPBio-000875,"SPBio 000875",HMS502B13,KBio1_000671,KBio1000671,KBio1-000671,"KBio1 000671",KBio2_002043,KBio2002043,KBio2-002043,"KBio2 002043",KBio2_004611,KBio2004611,KBio2-004611,"KBio2 
004611",KBio2_007179,KBio2007179,KBio2-007179,"KBio2 007179",KBio3_002602,KBio3002602,KBio3-002602,"KBio3 002602",NIN,1503219,DIOSMIN}

> <pdid>
PD001043

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{vascular protectant,Immunology/Inflammation}

> <pubchem_cids>
{5702226}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19623

> <plate>
PLATE 010

> <well>
K7

> <supplier_cmpd_name>
Thymoquinon

> <ctcr_id>
6450

> <supplier_cmpd_id>
T4088

> <smiles>
CC(C)C1=CC(=O)C(=CC1=O)C

> <pd_targets>
{PLK1,PLK2,CASP1,BOTA}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Cysteine protease","Metallo protease","Other protein kinase group","Cysteine protease CD clan","Metallo protease MAE clan","Other protein kinase PLK family","
Cysteine protease C14 family","Metallo protease M27 family","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Receptor kinases","CD: Cysteine (C) Peptidases","Other protein kinases","C14: Caspase","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M phases","Leishmania infection","Generic Transcription Pathway","
Uptake and actions of bacterial toxins","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Neurotoxicity of clostridium toxins","Centrosome maturation","
Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Toxicity of botulinum toxin type A (botA)","Loss of proteins required for interp
hase microtubule organization from the centrosome","CD163 mediating an anti-inflammatory response","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of Nlp from mitotic centrosom
es"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{490-91-5,490915,Thymoquinon,"p-Cymene-2,5-dione","pCymene2,5dione","2-Isopropyl-5-methyl-1,4-benzoquinone","2Isopropyl5methyl1,4benzoquinone","2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)
-","2,5CYCLOHEXADIENE1,4DIONE, 2METHYL5(1METHYLETHYL)",2-Isopropyl-5-methyl-p-benzoquinone,2Isopropyl5methylpbenzoquinone,2-Isopropyl-5-methylbenzoquinone,2Isopropyl5methylbenzoquinone,Polythymoquinon
e,T4088,310299,THYMOQUINONE}

> <pdid>
PD001949

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10281}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    5.7099   -3.9054    0.0000 N   0  0
    6.4621   -2.6077    0.0000 C   0  0
    7.9621   -2.6107    0.0000 N   0  0
    5.7135   -1.3069    0.0000 N   0  0
    4.2127   -1.3038    0.0000 C   0  0
    3.4641   -0.0030    0.0000 C   0  0
    1.9598    0.0000    0.0000 N   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
   11.7629    0.5269    0.0000 O   0  0
   11.7629   -0.9731    0.0000 S   0  0
   11.7629   -2.4731    0.0000 O   0  0
   10.4637   -1.7227    0.0000 O   0  0
   13.0622   -1.7227    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19624

> <plate>
PLATE 010

> <well>
K8

> <supplier_cmpd_name>
Guanethidine Monosulfate

> <ctcr_id>
2103

> <supplier_cmpd_id>
T2575

> <smiles>
NC(=N)NCCN1CCCCCCC1.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"guanethidine sulfate",645-43-2,645432,"Guanethidine monosulfate","Ismelin sulfate","Guanethidine (sulfate)",UNII-5UBY8Y002G,UNII5UBY8Y002G,"Guanethidine Sulphae","645-43-2 (sulfate)","645432 (sulfat
e)",5UBY8Y002G,"1-(2-(azocan-1-yl)ethyl)guanidine sulfate","1(2(azocan1yl)ethyl)guanidine sulfate",Guanidine,(2-,(2,T2575,1500323,"Guanethidine Monosulfate","GUANETHIDINE SULFATE"}

> <pdid>

> <targets>
{}

> <classes>
{"mitotic agent",antihypertensive}

> <pubchem_cids>
{86471,56927696}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 S   0  0
   -6.4971    0.7455    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -7.8010    2.9932    0.0000 O   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 S   0  0
   -5.1997   -2.9972    0.0000 O   0  0
   -3.8996   -2.2494    0.0000 O   0  0
   -3.9051   -5.2502    0.0000 C   0  0
   -2.6076   -6.0029    0.0000 C   0  0
   -2.6106   -7.5029    0.0000 C   0  0
   -3.9112   -8.2502    0.0000 C   0  0
   -5.2087   -7.4976    0.0000 C   0  0
   -5.2056   -5.9976    0.0000 C   0  0
   -3.9143   -9.7502    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19625

> <plate>
PLATE 010

> <well>
K9

> <supplier_cmpd_name>
UMI-77

> <ctcr_id>
11949

> <supplier_cmpd_id>
T6034

> <smiles>
c1ccc2c(c1)c(cc(c2O)SCC(=O)O)NS(=O)(=O)c1ccc(cc1)Br

> <pd_targets>
{POLB,NSD2,KMT2A,MEN1,FFP,MEX-5,PYK,BCL2L1,BCL2A1,MCL1,GCN5,RECA,BCL2,RTT109,EP300,POS-1,DNAB,TGR,KEAP1,NFE2L2,BLM,CFTR,GOPC,BCL2L2,ALD,TDP2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Ion channel","Unclassified protein","Other cytosolic protein",Writer,Reader,Transferase,"Other ion channel",Phosphodiesterase,"Protein methyltran
sferase",Bromodomain,"Miscellaneous ion channel","Histone acetyltransferase","Chloride channel","SET domain","Bcl-2 family","p300/CBP family","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family","Bromodomain-containing proteins","Transcription factors","Non-enzymatic BRD containing proteins","Basic leucine zipper domain TFs"}

> <pathway_reactome>
{"DNA Repair",Disease,"Immune System","Gene expression (Transcription)","Base Excision Repair","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second m
essengers","Cytokine Signaling in Immune system","Innate Immune System","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","FLT3 signaling in disease"
,"Signaling by Interleukins","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Generic Transcription Pathway","Nonhomologous End-Joining (NHEJ)","Resoluti
on of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FLT3 ITD and TKD mutants","Interleukin
-4 and Interleukin-13 signaling",Inflammasomes,"Transcriptional Regulation by TP53","PCNA-Dependent Long Patch Base Excision Repair","Processing of DNA double-strand break ends","STAT5 activation down
stream of FLT3 ITD mutants","The NLRP1 inflammasome","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairin
g and Strand Exchange","PI5P Regulates TP53 Acetylation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MI7,UMI-77,UMI77,518303-20-3,518303203,C18H14BrNO5S2,MLS001196198,SMR000558497,"((4-(((4-bromophenyl)sulfonyl)amino)-1-hydroxy-2-naphthyl)thio)acetic acid","((4(((4bromophenyl)sulfonyl)amino)1hydroxy
2naphthyl)thio)acetic acid",cid_992586,cid992586,cid-992586,"cid 992586",GTPL8105,CHEMBL1331211,SCHEMBL14842934,BDBM53290,AOB6936,EX-A762,EXA762,HMS3748M13,BCP09696,ZINC414995,T6034}

> <pdid>
PD016960

> <targets>
{Mcl-1}

> <classes>
{Apoptosis}

> <pubchem_cids>
{992586}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  1  0            999 V2000
   11.4936   -2.0085    0.0000 Cl  0  5
    5.1889   -6.0106    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 N   0  0
    5.1963   -3.0116    0.0000 C   0  0
    6.4929   -3.7658    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    3.9823   -1.5719    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0  2  0  0  0
    3.2075    1.2189    0.0000 C   0  0
    4.4919    1.9936    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9936   -2.0085    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  1
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19626

> <plate>
PLATE 010

> <well>
K10

> <supplier_cmpd_name>
Levomilnacipran

> <ctcr_id>
1874

> <supplier_cmpd_id>
T2594

> <smiles>
[Cl-].CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2.[H+]

> <pd_targets>
{SLC6A4,SLC6A3,SLC6A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,MAPK1,KDM4E,CYP2D6,NET}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","NM
DA receptor",Enzyme,"Epigenetic regulator",Kinase,Eraser,"Cytochrome P450","Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","CMGC protein kinase group","Jumonji domain-containing","Cyt
ochrome P450 family 2D","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome
 P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Disorders of transmembrane transporters","Neurotransmitter clearance","SLC transporter disorders","Serotonin clearance from the syna
ptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Immune System",Metabolism,"Innate Immune System","Biological oxida
tions","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma 
membrane",Xenobiotics,"MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Milnacipran hydrochloride","Milnacipran HCl",101152-94-7,101152947,"101152 94 7",Savella,Milnacipran,"Milnacipran (hydrochloride)","F 2207",175131-61-0,175131610,"175131 61 0","(1R-cis)-Milnacipran 
Hydrochloride","(1Rcis)Milnacipran Hydrochloride","(1Rcis)Milnacipran Hydrochl",T2594,SAM001247035,Levomilnacipran,CPD000449266}

> <pdid>
PD009171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{55480,67108486,163701}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.7965   -1.5150    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9026    0.7438    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5937   -3.0039    0.0000 C   0  0
    2.5901   -4.5039    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 Br  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19627

> <plate>
PLATE 010

> <well>
K11

> <supplier_cmpd_name>
HA14-1

> <ctcr_id>
608

> <supplier_cmpd_id>
T1980

> <smiles>
CCOC(=O)C(C#N)C1c2cc(Br)ccc2OC(=C1C(=O)OCC)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{A14,ha14-1,ha141,65673-63-4,65673634,"HA 14-1","HA 141",MFCD00218213,HA-14-1,HA141,927635-64-1,927635641,SR-01000511000,SR01000511000,C17H17BrN2O5,Maybridge1_000786,Maybridge1000786,Maybridge1-000786
,"Maybridge1 000786","2-oxo-2-(2-(tritylamino)thiazol-5-yl)acetic acid","2oxo2(2(tritylamino)thiazol5yl)acetic acid",BSPBio_001583,BSPBio001583,BSPBio-001583,"BSPBio 001583",KBioGR_000303,KBioGR000303
,KBioGR-000303,"KBioGR 000303",KBioSS_000303,KBioSS000303,KBioSS-000303,"KBioSS 000303",cc-453,cc453,SCHEMBL1427458,CHEBI:94328,HMS543L16,KBio,S1071,HA14-1}

> <pdid>
PD011152

> <targets>
{"BCL2 FAMILY",Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3549}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6023   -2.9968    0.0000 C   0  0
   -3.9038   -3.7427    0.0000 C   0  0
   -5.2005   -2.9887    0.0000 N   0  0
   -5.1958   -1.4887    0.0000 C   0  0
   -3.8944   -0.7427    0.0000 C   0  0
   -2.5977   -1.4967    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    9.0003   -1.8752    0.0000 C   0  0
    9.0003   -3.3752    0.0000 S   0  0
    9.0003   -4.8752    0.0000 O   0  0
    7.7010   -4.1247    0.0000 O   0  0
   10.2996   -4.1247    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19628

> <plate>
PLATE 010

> <well>
K12

> <supplier_cmpd_name>
Reboxetine mesylate

> <ctcr_id>
4006

> <supplier_cmpd_id>
T6963

> <smiles>
CCOc1ccccc1OC(C2CNCCO2)c3ccccc3.C[S](O)(=O)=O

> <pd_targets>
{SLC6A3,SLC6A2,SLC6A4,NET}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Disorders of transmembrane transporters","Transmission across Chemical Synapses","SLC transporter disorders","Neurotransmitter clearance","Defective SLC6A3 causes Parkinson
ism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft"}

> <broad_targets>
{SLC6A2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Reboxetine mesylate",Edronax,93851-87-7,93851877,"Reboxetine (mesylate)",Prolift;Vestra;Norebox,Vestra,"(S,S)-reboxetine (mesylate)","(S,S)reboxetine (mesylate)",PNU-155950E,PNU155950E,"2-((2-Ethoxy
phenoxy)(phenyl)methyl)morpholine methanesulfonate","2((2Ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate","FCE20124 mesylate;PNU155950E m",S3199}

> <pdid>
PD010155

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6917839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    6.8067   -6.0878    0.0000 C   0  0
    5.5290   -6.8737    0.0000 O   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.8570   -6.8080    0.0000 C   0  0
    2.5812   -8.2806    0.0000 C   0  0
    1.1659   -8.7799    0.0000 C   0  0
   -0.0469   -7.9190    0.0000 N   0  0
   -1.2399   -8.8283    0.0000 C   0  0
   -2.6768   -8.3976    0.0000 C   0  0
   -0.7438  -10.2439    0.0000 C   0  0
    0.7558  -10.2095    0.0000 C   0  0
    1.6721  -11.3971    0.0000 C   0  0
   10.6074   -3.4488    0.0000 C   0  0
   10.6074   -4.9488    0.0000 S   0  0
    9.3081   -5.6984    0.0000 O   0  0
   11.9066   -5.6984    0.0000 O   0  0
   10.6074   -6.4488    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  2  3
 14  6  1  0
  5 15  1  0
 15 16  1  0
 16  3  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 18  2  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19629

> <plate>
PLATE 010

> <well>
K13

> <supplier_cmpd_name>
Obatoclax Mesylate

> <ctcr_id>
3668

> <supplier_cmpd_id>
T6275

> <smiles>
COC1=CC(=C2C=C3C=CC=CC3=N2)NC1=Cc4[nH]c(C)cc4C.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Obatoclax mesylate",803712-79-0,803712790,"803712 79 0","BCl-2 Inhibitor GX15-070","BCl2 Inhibitor GX15070","BCl 2 Inhibitor GX15 070","Obatoclax (GX15-070)","Obatoclax (GX15070)","Obatoclax (GX15 0
70)",HMS3654E13,HMS3746M11,BCP01829,ANW-53674,ANW53674,OBATOCLAX}

> <pdid>
PD030207

> <targets>
{"BCL2 FAMILY"}

> <classes>
{}

> <pubchem_cids>
{70700268}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6031    2.9979    0.0000 C   0  0
   -3.9015    2.2469    0.0000 N   0  0
   -1.3087    5.2502    0.0000 C   0  0
   -2.6096    5.9969    0.0000 O   0  0
   -0.0118    6.0039    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19630

> <plate>
PLATE 010

> <well>
K14

> <supplier_cmpd_name>
ST 271

> <ctcr_id>
12707

> <supplier_cmpd_id>
T4511

> <smiles>
CC(C)c1cc(cc(c1O)C(C)C)/C=C(\C#N)/C(=O)N

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ST271,106392-48-7,106392487,ST-271,"ST 271",CHEMBL504173,"2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)-","2Propenamide, 2cyano3(4hydroxy3,5bis(1methylethyl)phenyl)","(E)-2-cyano-
3-(4-hydroxy-3,5-di(propan-2-yl)phenyl)prop-2-enamide","(E)2cyano3(4hydroxy3,5di(propan2yl)phenyl)prop2enamide",BCP20728,BDBM50292512,s6522,CS-7555,CS7555,"ST-271; ST 271","ST271; ST 271",BS-14310,BS1
4310,T4511}

> <pdid>
PD063886

> <targets>
{PTK}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{6439072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    9.0926   -3.7747    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.8011   -1.5206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 N   0  3
    2.5909   -7.5163    0.0000 O   0  5
    3.8934   -9.7640    0.0000 O   0  0
    9.0873   -8.2614    0.0000 S   0  0
    9.0868   -9.7614    0.0000 O   0  0
   10.3859   -9.0121    0.0000 O   0  0
   10.3875   -7.5119    0.0000 N   0  0
   11.6872   -8.2623    0.0000 C   0  0
   11.6867   -9.7623    0.0000 O   0  0
   12.9875   -7.5128    0.0000 C   0  0
   14.2876   -8.2609    0.0000 C   0  0
   15.5856   -7.5091    0.0000 C   0  0
   15.5836   -6.0091    0.0000 C   0  0
   14.2835   -5.2609    0.0000 C   0  0
   12.9855   -6.0127    0.0000 C   0  0
   16.8822   -5.2570    0.0000 N   0  0
   18.1836   -6.0031    0.0000 C   0  0
   19.4804   -5.2492    0.0000 C   0  0
   19.4760   -3.7492    0.0000 N   0  0
   18.1747   -3.0031    0.0000 C   0  0
   16.8779   -3.7569    0.0000 C   0  0
   20.7719   -2.9923    0.0000 C   0  0
   20.7653   -1.4915    0.0000 C   0  0
   19.4615   -0.7497    0.0000 C   0  0
   19.4519    0.7502    0.0000 C   0  0
   20.7461    1.5086    0.0000 C   0  0
   22.0499    0.7669    0.0000 C   0  0
   22.0595   -0.7331    0.0000 C   0  0
   23.3640   -1.4750    0.0000 C   0  0
   23.3761   -2.9751    0.0000 C   0  0
   24.6811   -3.7146    0.0000 C   0  0
   25.9741   -2.9542    0.0000 C   0  0
   27.2791   -3.6938    0.0000 Cl  0  0
   25.9621   -1.4543    0.0000 C   0  0
   24.6571   -0.7147    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 50  1  0
M  CHG  2  22   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19631

> <plate>
PLATE 010

> <well>
K15

> <supplier_cmpd_name>
ABT-737

> <ctcr_id>
4034

> <supplier_cmpd_id>
T2099

> <smiles>
CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6

> <pd_targets>
{BCL2L1,BCL2L2,MCL1,BCL2,BAK1,BBC3,BAX,BID,BAD,BCL2L11}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Disease,"Immune System","Programmed Cell Death","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Innate Immune System",Apoptos
is,"FLT3 signaling in disease","Signaling by Interleukins","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Intrinsic Pathway for Apoptosis","Signaling b
y FLT3 ITD and TKD mutants","Interleukin-4 and Interleukin-13 signaling",Inflammasomes,"Activation of BH3-only proteins","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","Act
ivation of BAD and translocation to mitochondria"}

> <broad_targets>
{BCL2,BCL2L1,BCL2L2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{BT73,ABT-737,ABT737,852808-04-9,852808049,"ABT 737",UNII-Z5NFR173NV,UNIIZ5NFR173NV,Z5NFR173NV,CHEMBL376408,C42H45ClN6O5S2,2yxj,PubChem20162,N3C,cc-242,cc242,SCHEMBL158942,GTPL8320,QCR-51,QCR51,DTXSID
7042641,"N-Benylpiperazine derivative, 2","NBenylpiperazine derivative, 2",BDBM21447,CHEBI:47575,AOB2880,EX-A056,EXA056,SYN1001,AB,11501}

> <pdid>
PD003415

> <targets>
{"BCL2 FAMILY"}

> <classes>
{}

> <pubchem_cids>
{11228183}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    3.2490  -14.9014    0.0000 C   0  0
    4.0964  -13.6637    0.0000 O   0  0
    3.4487  -12.3098    0.0000 C   0  0
    4.2965  -11.0714    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -7.7876    1.5211    0.0000 N   0  0
   -7.7803    3.0219    0.0000 C   0  0
   -6.4773    3.7652    0.0000 O   0  0
   -9.0758    3.7795    0.0000 C   0  0
  -10.4601    3.8535    0.0000 C   0  0
   -9.7171    2.5505    0.0000 C   0  0
   -9.0681    5.2807    0.0000 C   0  0
   -7.7649    6.0235    0.0000 O   0  0
  -10.3634    6.0387    0.0000 N   0  0
  -10.3556    7.5395    0.0000 C   0  0
  -11.6492    8.2989    0.0000 C   0  0
  -11.6383    9.7989    0.0000 C   0  0
  -10.3339   10.5395    0.0000 C   0  0
   -9.0403    9.7801    0.0000 C   0  0
   -9.0512    8.2801    0.0000 C   0  0
  -10.3231   12.0394    0.0000 F   0  0
   -5.2059   -2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 24 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19632

> <plate>
PLATE 010

> <well>
K16

> <supplier_cmpd_name>
Sitravatinib

> <ctcr_id>
12708

> <supplier_cmpd_id>
T4349

> <smiles>
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F

> <pd_targets>
{EPHA3,KDR,KIT,NTRK1,DDR2,FLT3,MET,PDGFRA,FLT4,AXL,MERTK,FLT1,NTRK2,RET,NTRK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tr
k family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth f
actor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepa
tocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Extracellular matrix organization",Hemostasis,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduc
tion by growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Axon guidance","Signaling by VEGF","Signaling by KIT i
n disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by PDGFR in disease","EPH-Ephrin signaling","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA
)","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of PDGFR mutants","VEGF ligand-receptor interactions","Signaling by NTRK3 (TRKC)","EPHA-mediated growth cone collaps
e","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","IRS-mediated signalling","Sema4D in semaphorin signaling","Imatinib-resistant PDGFR mutants","VEGF binds
 to VEGFR leading to receptor dimerization","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Prolonged ERK activation events","PI3K Cascade","Sema4D mediated inhibition of cell a
ttachment and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{Sitravatinib,1123837-84-2,1123837842,MGCD516,MG-516,MG516,"Sitravatinib (MGCD516)",MGCD-516,UNII-CWG62Q1VTB,UNIICWG62Q1VTB,CWG62Q1VTB,MG-91516,MG91516,"Sitravatinib (INN)","Sitravatinib (USAN/INN)","
Sitravatinib (USAN:INN)",SCHEMBL172015,GCD516,GTPL9920,CHEMBL3989926,MGCD516;,T4349}

> <pdid>
PD052686

> <targets>
{"Ephrin receptor",c-Kit,"TAM Receptor",VEGFR,"Trk receptor",DDR2,EPHA3,Axl,Mer,"VEGFR3 (FLT4)","Discoidin Domain Receptor",FLT3,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25212148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -6.5006   -3.7261    0.0000 O   0  0
   -5.1903   -1.4821    0.0000 N   0  0
   -6.4859   -0.7245    0.0000 C   0  0
   -6.4808    0.7755    0.0000 C   0  0
   -7.7773    1.5300    0.0000 C   0  0
   -9.0789    0.7845    0.0000 C   0  0
   -9.0841   -0.7155    0.0000 C   0  0
   -7.7877   -1.4700    0.0000 C   0  0
  -10.3760    1.5394    0.0000 S   0  0
  -11.6774    0.7935    0.0000 O   0  0
  -10.3810    0.0395    0.0000 O   0  0
  -10.3718    3.0403    0.0000 C   0  0
   -9.0706    3.7866    0.0000 C   0  0
   -9.0663    5.2866    0.0000 C   0  0
  -10.3632    6.0403    0.0000 C   0  0
  -11.6644    5.2939    0.0000 C   0  0
  -11.6687    3.7939    0.0000 C   0  0
  -12.9705    3.0472    0.0000 C   0  0
  -14.2679    3.8001    0.0000 C   0  0
  -12.9743    1.5472    0.0000 C   0  0
  -14.2713    2.3003    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 13 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 11  1  0
 40 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19633

> <plate>
PLATE 010

> <well>
K17

> <supplier_cmpd_name>
TW-37

> <ctcr_id>
1673

> <supplier_cmpd_id>
T6281

> <smiles>
CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O

> <pd_targets>
{BCL2,BCL2L1,MCL1}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2,BCL2L1,MCL1}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{CHEMBL217354,MFCD17010275,TW-37,TW37,877877-35-5,877877355,"tw 37",UNII-FQ8NY4LUO5,UNIIFQ8NY4LUO5,FQ8NY4LUO5,cc-342,cc342,MLS006010425,SCHEMBL687266,CHEBI:95008,DTXSID10466395,BCPP000030,HMS3651I03,"
TW 37;TW37",TW-37/TW37,TW37/TW37,AMY20584,BCP27702,EX-A2173,EXA2173,ABP000129,BDBM50196032,s1121,ZINC294,T6281,S1121}

> <pdid>
PD003476

> <targets>
{Bcl-2,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{11455910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19634

> <plate>
PLATE 010

> <well>
K18

> <supplier_cmpd_name>
Gefitinib

> <ctcr_id>
6466

> <supplier_cmpd_id>
T1181

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <pd_targets>
{FLT3,EGFR,ERBB2,MAPK9,LCK,SLK,STK10,SBK1,RIPK2,GAK,MKNK1,NLK,HCK,SIK2,MAPK4,PRKD2,PRKD3,LIMK1,PHKG1,TNIK,CAMK2G,KIT,EPHB1,TUBA1A,CSNK1E,STK17B,PIM1,PIM3,MAP4K5,ERBB3,ERBB4,CHEK2,MKNK2,LYN,MYLK2,SRC,S
TK17A,DMPK,IRAK4,AXL,BLK,BRAF,RPS6KA4,EPHA8,TXK,KDR,ABL1,IRAK1,MAP3K3,MAP3K2,MAPK10,MAPK14,HIPK4,ABL2,NUAK2,IRAK3,RET,BACE1,PIP4K2C,DCLK3,EPHA5,CIT,MINK1,CDK7,NORA,FLT4,MET,CAMK2D,PHKG2,ABCB11,LTK,MAP
T,FRK,EPHA6,STK36,EPHA1,MAPK6,MAP3K19,MAP2K5,EPHB4,CSNK1D,DAPK3,TNK2,EPHA3,FGR,PTK6,PRKD1,EPHB6,ULK3,MAP4K4,EPHA7,BRSK1,ABCG2,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Transporter,"Other cytosolic protein",Kinase,Protease,Transferase,"Primary active transporter","Protein Kinase","Cysteine protease","Aspartic protea
se","ATP-binding cassette","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","Cystein
e protease CA clan","CK1 protein kinase group","AGC protein kinase group","Aspartic protease AA clan","ABCB subfamily","ABCG subfamily","ABCC subfamily","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","STE protein kinase STE20 family","Other protein kinase NKF1 family","TKL protein kinase RIPK famil
y","Other protein kinase NAK family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","TKL protein kinase LISK family","CAMK protein kinase PHk 
family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Eph family","Cysteine protease C1A family","CK1 protein kinase CK1 family","CAMK protein kinase DAPK family","CAMK protein kinase PI
M family","CAMK protein kinase RAD53 family","CAMK protein kinase MLCK family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Axl family","TKL protein kinas
e RAF family","AGC protein kinase RSK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","STE protein kinase STE11 family","CMGC p
rotein kinase DYRK family","Tyrosine protein kinase Ret family","Aspartic protease A1A subfamily","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Met fami
ly","Tyrosine protein kinase Alk family","Other protein kinase ULK family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK subfamily","STE protein kinase
 SLK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","TKL protein kinase LIMK subfamily","STE protein 
kinase MSN subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MEKK2","CMGC protein kinase p38 subfamily","CMGC prot
ein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Peptidases and proteinases","ATP-binding cassette transporter family","Receptor kinases",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","AGC: C
ontaining PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Lipid modifying kinases","ABCB subfamily","ABCG subfamily","ABCC subfamily","TK: Tyrosine kinase","Mitogen-activated protein kinases (M
AP kinases)","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein kinase D (PKD) family","Phosphoryla
se kinase (PHK) family","CAMK2 family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family","DMPK family","RSK family","STE11 f
amily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","A1: Pepsin","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","DCAMKL family","Cyclin-de
pendent kinase (CDK) family","STE7 family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","NKF1 family","Receptor interacting protein kinase
 (RIPK) family","Numb-associated kinase (NAK) family","MKN subfamily","nmo subfamily","QIK subfamily","ERK subfamily","LIM domain kinase (LISK) family","MSN subfamily","KHS subfamily","CHK1 subfamily"
,"GEK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RAF family","MSK subfamily","p38 subfamily","HIPK subfamily","NuaK subfamily","Other DMPK family kinases","CDK7 subfamily","U
nc-51-like kinase (ULK) family","STE20 subfamily","BRSK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","LI
MK subfamily","Type XIII RTKs: Ephrin receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fam
ily","Abl family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System",Disease,"Vesicle-mediated transport",Metabolism,"Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression 
(Transcription)","Muscle contraction","Metabolism of proteins","Programmed Cell Death",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Nervous system development","Innate Immu
ne System","Infectious disease","Membrane Trafficking","Signaling by WNT","MAPK family signaling cascades","Metabolism of lipids","Metabolism of carbohydrates","Cellular responses to stress","Transmis
sion across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase II Transcription","Cardiac conduction","Cytokine Signaling in 
Immune system","Amyloid fiber formation","Signaling by Rho GTPases","Intracellular signaling by second messengers",Apoptosis,"Signaling by Hedgehog","Abacavir transport and metabolism","Platelet activ
ation","signaling and aggregation","Signaling by Insulin receptor","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","HIV Infection","Neutrophil degranulation","trans-Golgi Ne
twork Vesicle Budding","Signaling by FGFR","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Sphingolipid metabolism","Glycogen metabolism","Cellular Senescence","Neurotransmitter rece
ptors and postsynaptic signal transmission","Signaling by KIT in disease","Mitotic G2-G2/M phases","FLT3 signaling in disease","Generic Transcription Pathway","Leishmania infection","Signaling by NTRK
s","Ion homeostasis","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","RHO GTPase Effectors","Metabolism of steroids","PIP3 activates AKT signaling","Caspase act
ivation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Hedgehog 'on' state","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Insu
lin receptor signalling cascade","G alpha (q) signalling events","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis
","Signaling by FGFR4","Ca2+ pathway","Sphingolipid de novo biosynthesis","Glycogen breakdown (glycogenolysis)","Oxidative Stress Induced Senescence","Activation of NMDA receptors and postsynaptic eve
nts","Drug resistance of KIT mutants","EPH-Ephrin signaling","G2/M Transition","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","S
ignaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","L1CAM interactions","FCERI mediated Ca+2 mobilization","Parasite infection
","Interleukin-1 family signaling","Signaling by ROBO receptors","RET signaling","RHO GTPases activate CIT","HIV Life Cycle","VEGF ligand-receptor interactions","Bile acid and bile salt metabolism","P
TEN Regulation","Caspase activation via Dependence Receptors in the absence of ligand","Negative regulation of the PI3K/AKT network","G1 Phase","Platelet degranulation","IRS-mediated signalling","Gast
rin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Negative re
gulation of FGFR4 signaling","Post NMDA receptor activation events","Dasatinib-resistant KIT mutants","EPHB-mediated forward signaling","Centrosome maturation","STAT5 activation downstream of FLT3 ITD
 mutants","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription 
of genes involved in BCR signaling","Recycling pathway of L1","EPHA-mediated growth cone collapse","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Interleukin-1 signaling","Role of ABL
 in ROBO-SLIT signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of bile acids and bile salts","Regulation of PTEN stability and activity","Sig
nalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone col
lapse","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry regulation of FGF signaling","Nef and signal transduction","CREB1 
phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Expression and D
egradation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Prolonged ERK activation events","Long-term potentiation","FCGR3A-mediated pha
gocytosis","Regulation of TP53 Activity through Acetylation","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via
 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 A
cetylation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing 
HIV-1 Tat"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{15215-EP2298768A1,15215EP2298768A1,Gefitinib,184475-35-2,184475352,Iressa,ZD1839,Irressat,"gefitinib (zd1839)","ZD 1839",ZD-1839,UNII-S65743JHBS,UNIIS65743JHBS,4-(3'-Chloro-4'-fluoroanilino)-7-methox
y-6-(3-morpholinopropoxy)quinazoline,4(3'Chloro4'fluoroanilino)7methoxy6(3morpholinopropoxy)quinazoline,MFCD04307832,CHEMBL939,S65743JHBS,CHEBI:49668,NC,T1181,715055,S1025,3000,Prestw-1270,"NSC 715055
",gefitinib,Gefitinib(Iressa),"Gefitinib (ZD1839)",GEFITINIB}

> <pdid>
PD003385

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Tyrosine kinase inhibitor","Protein Tyrosine Kinase"}

> <pubchem_cids>
{123631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 65 71  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 C   0  0
   -3.8747   -8.2614    0.0000 C   0  0
   -3.8672   -9.7614    0.0000 C   0  0
   -2.5644  -10.5048    0.0000 C   0  0
   -1.2691   -9.7483    0.0000 C   0  0
   -1.2767   -8.2483    0.0000 C   0  0
   -2.5537  -12.0056    0.0000 C   0  0
   -3.8476  -12.7644    0.0000 O   0  0
   -1.2491  -12.7476    0.0000 N   0  0
   -1.2384  -14.2484    0.0000 S   0  0
   -2.5427  -13.5074    0.0000 O   0  0
   -2.5324  -15.0072    0.0000 O   0  0
    0.0661  -14.9904    0.0000 C   0  0
    0.0758  -16.4903    0.0000 C   0  0
    1.3797  -17.2319    0.0000 C   0  0
    2.6739  -16.4735    0.0000 C   0  0
    3.9769  -17.2182    0.0000 N   0  0
    3.9845  -18.7190    0.0000 C   0  0  2  0  0  0
    5.2867  -19.4651    0.0000 C   0  0
    6.5845  -18.7112    0.0000 C   0  0
    7.8867  -19.4573    0.0000 N   0  0
    9.1849  -18.7057    0.0000 C   0  0
   10.4849  -19.4541    0.0000 C   0  0
   10.4868  -20.9541    0.0000 O   0  0
    9.1887  -21.7057    0.0000 C   0  0
    7.8887  -20.9574    0.0000 C   0  0
    2.6868  -19.4729    0.0000 C   0  0
    1.3845  -18.7268    0.0000 S   0  0
    0.0868  -19.4807    0.0000 C   0  0
   -1.2158  -18.7369    0.0000 C   0  0
   -2.5113  -19.4930    0.0000 C   0  0
   -2.5042  -20.9930    0.0000 C   0  0
   -1.2017  -21.7368    0.0000 C   0  0
    0.0938  -20.9807    0.0000 C   0  0
    2.6642  -14.9735    0.0000 C   0  0
    1.3603  -14.2320    0.0000 C   0  0
    3.9590  -14.2147    0.0000 S   0  0
    3.9488  -12.7148    0.0000 O   0  0
    2.6550  -13.4734    0.0000 O   0  0
    5.2641  -14.9559    0.0000 C   0  0
    6.5582  -14.1975    0.0000 F   0  0
    5.2743  -16.4559    0.0000 F   0  0
    6.5681  -15.6973    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 32 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 30 49  1  0
 49 50  2  0
 50 27  1  0
 49 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
  7 58  1  0
 58  2  1  0
  6 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 59  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19635

> <plate>
PLATE 010

> <well>
K19

> <supplier_cmpd_name>
Navitoclax

> <ctcr_id>
1167

> <supplier_cmpd_id>
T2101

> <smiles>
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7

> <pd_targets>
{BCL2,BCL2L1,MCL1,BCL2L11,BCL2L2}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2,BCL2L1,BCL2L2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{BT26,Navitoclax,923564-51-6,923564516,ABT-263,ABT263,"ABT 263","ABT-263 (Navitoclax)","ABT263 (Navitoclax)",UNII-XKJ5VVK2WD,UNIIXKJ5VVK2WD,"Navitoclax (ABT-263)","Navitoclax (ABT263)",XKJ5VVK2WD,C47H
55ClF3N5O6S3,CHEMBL443684,A-855071.0,A855071.0,"Navitoclax (USAN:INN)",navitoclaxum,"ABT-263 Navitoclax","ABT263 Navitoclax","ABT-263,Navitoclax","ABT263,Navitoclax",PubChe,T2101,S1001}

> <pdid>
PD003309

> <targets>
{BCL2 FAMILY,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{24978538}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  2  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 O   0  0
    0.2017    6.3655    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  1  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  2  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    0.6354   -4.4107    0.0000 N   0  0
    1.4909   -6.4149    0.0000 O   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  1  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  2  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35  3  1  0
 35 36  1  1
 31 37  1  0
 19 38  1  0
 15 39  1  0
 39  8  1  0
 39 40  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19636

> <plate>
PLATE 010

> <well>
K20

> <supplier_cmpd_name>
Geldanamycin

> <ctcr_id>
5825

> <supplier_cmpd_id>
T6343

> <smiles>
CO[C@@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@@H]1O)C)/C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,HSP82,ALD,RORC,HSP90B1,TRAP1,ABL1,BCR}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Transcription factor","Other membrane protein","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase BCR family"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","The citric acid (TCA) cycle and respiratory 
electron transport","Mitotic G2-G2/M phases","Generic Transcription Pathway","Signaling by Interleukins","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production 
by uncoupling proteins.","G2/M Transition","Transcriptional regulation by RUNX3","Interleukin-4 and Interleukin-13 signaling","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 ch
eckpoint","RUNX3 Regulates Immune Response and Cell Migration","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{geldanamycin,NSC122750,Geldanamicin,30562-34-6,"Antibiotic U 29135","Antibiotic (U-29,135)",AC-6794,CHEMBL182055,ZINC8234390,AKOS025402235,"NSC 122750"}

> <pdid>
PD006581

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281885}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2462    0.0000 C   0  0
   -9.0967    0.7401    0.0000 O   0  0
   -9.0945   -0.7599    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19637

> <plate>
PLATE 010

> <well>
K21

> <supplier_cmpd_name>
Erianin

> <ctcr_id>
12709

> <supplier_cmpd_id>
T3864

> <smiles>
COc1c(cc(cc1)CCc1cc(c(c(c1)OC)OC)OC)O

> <pd_targets>
{TUBB2B,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Erianin,95041-90-0,95041900,"2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethyl)phenol","2methoxy5(2(3,4,5trimethoxyphenyl)ethyl)phenol","2-methoxy-5-(3,4,5-trimethoxyphenethyl)phenol","2methoxy5(3,4,5trim
ethoxyphenethyl)phenol","Phenol, 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethyl)-","Phenol, 2methoxy5(2(3,4,5trimethoxyphenyl)ethyl)",CHEMBL10557,"2-Methoxy-5-(2-(3,4,5-trimethoxy-phenyl)-ethyl)-phenol"
,"2Methoxy5(2(3,4,5trimethoxyphenyl)ethyl)phenol",T3864}

> <pdid>
PD065187

> <targets>
{Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{356759}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 O   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -6.5074    3.7399    0.0000 O   0  0
   -3.9096    3.7485    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19638

> <plate>
PLATE 010

> <well>
K22

> <supplier_cmpd_name>
Esonarimod

> <ctcr_id>
12710

> <supplier_cmpd_id>
T4279

> <smiles>
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antirheumatic drug"}

> <synonyms>
{Esonarimod,101973-77-7,101973777,KE-298,KE298,"Esonarimod KE-298","Esonarimod KE298","2-Acetylthiomethyl-3-(4-methylbenzoyl)propionic acid","2Acetylthiomethyl3(4methylbenzoyl)propionic acid",NCGC0018
2987-01,NCGC0018298701,"Benzenebutanoic acid, alpha-((acetylthio)methyl)-4-methyl-gamma-oxo-","Benzenebutanoic acid, alpha((acetylthio)methyl)4methylgammaoxo","Esonarimod (INN)","Esonarimod (JAN/INN)"
,Esonarimo,T4279}

> <pdid>
PD014747

> <targets>
{IL-1,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{127998}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    9.9526   -3.5573    0.0000 O   0  0
    8.6550   -4.3098    0.0000 C   0  0
    7.2835   -3.7023    0.0000 S   0  0
    6.3036   -4.8212    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 C   0  0
    7.0344   -6.1165    0.0000 C   0  0
    6.4188   -7.4843    0.0000 O   0  0
    8.5010   -5.8018    0.0000 N   0  0
    9.6182   -6.8039    0.0000 C   0  0
    9.4202   -8.2858    0.0000 C   0  0
   10.6091   -9.2005    0.0000 C   0  0
   11.9956   -8.6283    0.0000 C   0  0
   12.1934   -7.1414    0.0000 C   0  0
   11.0045   -6.2267    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17  6  2  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19639

> <plate>
PLATE 010

> <well>
L3

> <supplier_cmpd_name>
iCRT 14

> <ctcr_id>
12711

> <supplier_cmpd_id>
T4486

> <smiles>
O=C4S\C(=C/c2cc(C)n(c1cccnc1)c2C)C(=O)N4c3ccccc3

> <pd_targets>
{CTNNB1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","Signaling by CTNNB1 phospho-site mutants","S33 mutants of beta-catenin aren't 
phosphorylated"}

> <broad_targets>
{CTNNB1,TCF4}

> <broad_moa>
{"beta catenin inhibitor","WNT signaling inhibitor"}

> <synonyms>
{"iCRT 14",iCRT14,677331-12-3,677331123,iCRT-14,CHEMBL3589010,"CRT Inhibitor iCRT14",SCHEMBL12006920,DTXSID40421533,EX-A1707,EXA1707,ZINC4688072,3732AH,BDBM50094602,s8704,STK155594,AKOS005266725,"iCRT
14, >=98 (HPLC)",CS-3178,CS3178,AS-55963,AS55963,HY-16665,HY16665,B4687,J3.655.084H,Q33,T4486}

> <pdid>
PD012409

> <targets>
{Wnt}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{5967294}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    6.8178   -1.9830    0.0000 C   0  0
    6.2490   -3.3709    0.0000 C   0  0
    5.3316   -2.1842    0.0000 C   0  0
    7.1675   -4.5579    0.0000 C   0  0
    6.7340   -5.9805    0.0000 C   0  0
    7.9737   -6.8250    0.0000 S   0  0
    9.1599   -5.9070    0.0000 C   0  0
    8.6534   -4.4951    0.0000 N   0  0
   10.6006   -6.3273    0.0000 C   0  0
   11.0630   -7.7491    0.0000 C   0  0
   12.5305   -8.0596    0.0000 C   0  0
   13.5332   -6.9440    0.0000 C   0  0
   13.0684   -5.5179    0.0000 C   0  0
   11.6009   -5.2073    0.0000 C   0  0
   15.0007   -7.2546    0.0000 F   0  0
    4.7617   -3.5720    0.0000 N   0  0
    3.8432   -2.3851    0.0000 C   0  0
    4.4120   -0.9971    0.0000 O   0  0
    2.3559   -2.5861    0.0000 O   0  0
    1.4440   -1.4074    0.0000 C   0  0  2  0  0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19640

> <plate>
PLATE 010

> <well>
L4

> <supplier_cmpd_name>
Ibiglustat

> <ctcr_id>
12712

> <supplier_cmpd_id>
T4473

> <smiles>
CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{Ibiglustat,Venglustat,1401090-53-6,1401090536,Genz-682452,Genz682452,SAR402671,UNII-BLP1XA3FZA,UNIIBLP1XA3FZA,GZ402671,GZ/SAR402671,BLP1XA3FZA,Genz-682452-AA,Genz682452AA,"1401090-53-6 (free base)","
1401090536 (free base)","Ibiglustat (INN)","Venglustat (USAN)","Venglustat (USAN/INN)",Ibiglustat(Genz-682452,Ibiglustat(Genz682452,CHEMBL4297,T4473}

> <pdid>
PD098979

> <targets>
{glucosylceramide synthase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{60199242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7896   -6.0102    0.0000 O   0  0
   -7.7875   -7.5102    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 11  1  0
  8 20  2  0
 20  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19641

> <plate>
PLATE 010

> <well>
L5

> <supplier_cmpd_name>
Gigantol

> <ctcr_id>
12713

> <supplier_cmpd_id>
TL0008

> <smiles>
COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gigantol,67884-30-4,67884304,5-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-2-methoxyphenol,5(2(3hydroxy5methoxyphenyl)ethyl)2methoxyphenol,"Phenol, 5-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-2-methoxy-","Phenol
, 5(2(3hydroxy5methoxyphenyl)ethyl)2methoxy",CHEMBL426871,SCHEMBL16125315,DTXSID90218112,AMY23745,BCP29252,EX-A2013,EXA2013,HY-N2523,HYN2523,ZB1611,ZINC13340245,AKOS0281117,TL0008}

> <pdid>
PD087823

> <targets>
{¦Â-catenin,¦Á-glucosidase}

> <classes>
{"Stem Cells",Metabolism}

> <pubchem_cids>
{3085362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
    6.4921   -0.7549    0.0000 C   0  0
    5.1933   -1.5053    0.0000 O   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4848   -8.2644    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 S   0  0
   -5.2029    2.9932    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    8.9928   -2.2561    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19642

> <plate>
PLATE 010

> <well>
L6

> <supplier_cmpd_name>
FTI 277 hydrochloride

> <ctcr_id>
11739

> <supplier_cmpd_id>
T2700

> <smiles>
COC(=O)[C@H](CCSC)NC(=O)c1c(cc(cc1)NC[C@H](CS)N)c1ccccc1.Cl

> <pd_targets>
{FNTA,FNTB,FFP,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Vesicle-mediated transport","Signaling by GPCR","Membrane Trafficking","GPCR downstream signalling","trans-Golgi Network Vesicle Budding","G alpha (i) signalling events","Golgi
 Associated Vesicle Biogenesis","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FTI 277 HCl",180977-34-8,180977348,"FTI-277 hydrochloride","FTI277 hydrochloride","FTI-277 (hydrochloride)","FTI277 (hydrochloride)","FTI-277 HCl","FTI277 HCl","180977-34-8 (HCl)","180977348 (HCl)",
SCHEMBL8492805,EX-A2211,EXA2211,HY-15872A,HY15872A,s7465,CCG-269578,CCG269578,CS-3863,CS3863,AC-32875,AC32875,B5842,T2700,"FTI 277 hydrochloride"}

> <pdid>
PD030200

> <targets>
{Farnesyl transferase (FTase),GGTase I,Apoptosis,Farnesyl Transferase,Ras}

> <classes>
{Metabolism,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{88309922}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 N   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -0.2974    5.7184    0.0000 O   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7928    8.3210    0.0000 S   0  0
   -2.5406    9.6223    0.0000 C   0  0
   -4.0406    9.6224    0.0000 N   0  0
   -4.7906   10.9215    0.0000 C   0  0
   -4.0405   12.2205    0.0000 C   0  0
   -5.0434   13.3348    0.0000 S   0  0
   -6.4138   12.7248    0.0000 C   0  0
   -6.2570   11.2330    0.0000 C   0  0
   -2.5405   12.2204    0.0000 C   0  0
   -1.7905   13.5195    0.0000 O   0  0
   -1.7906   10.9214    0.0000 N   0  0
   -0.2898   10.9214    0.0000 C   0  0
    0.4623    9.6235    0.0000 C   0  0
    1.9623    9.6258    0.0000 C   0  0
    2.7103   10.9260    0.0000 C   0  0
    1.9583   12.2239    0.0000 C   0  0
    0.4583   12.2216    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 15  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
  9 31  1  0
 31  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19643

> <plate>
PLATE 010

> <well>
L7

> <supplier_cmpd_name>
IWP-2

> <ctcr_id>
11675

> <supplier_cmpd_id>
T2702

> <smiles>
CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2

> <pd_targets>
{CSNK1E,CSNK1D,PORCN}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CK1 protein kinase group","CK1 protein kinase CK1 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Membrane bound O-acyltransferases","CK1: Casein kinase 1","Casein kinase 1 (CK1) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Mitotic G2-G2/M phases","Signaling by WNT in cancer","G2/M Transition","LGK974 inhibit
s PORCN","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WP,IWP-2,IWP2,686770-61-6,686770616,"IWP 2",CHEMBL1257064,"Wnt Inhibitor IWP-2","Wnt Inhibitor IWP2",F0579-0037,F05790037,SCHEMBL12571758,AOB2584,DTXSID50366724,CHEBI:125649,HMS3652J22,BCP09534,EX-A2
264,EXA2264,ZINC2719689,BDBM50428028,MFCD04457599,NSC753606,s7085,AKOS024457669,CCG-208106,CCG208106,CS-1578,CS1578,MCULE-71,MCULE71,T2702}

> <pdid>
PD010632

> <targets>
{Wnt}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{2155128}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 42  0  0  0  0            999 V2000
    7.0594  -13.6219    0.0000 Br  0  0
    6.7488  -12.1544    0.0000 C   0  0
    7.8644  -11.1516    0.0000 C   0  0
    7.5538   -9.6841    0.0000 C   0  0
    6.1276   -9.2193    0.0000 C   0  0
    5.8138   -7.7516    0.0000 C   0  0
    4.3887   -7.2894    0.0000 N   0  0
    3.1707   -8.1649    0.0000 C   0  0
    1.9617   -7.2771    0.0000 N   0  0
    2.4325   -5.8529    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.1377    1.5840    0.0000 O   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9901    2.5237    0.0000 C   0  0
    7.4154    2.9910    0.0000 C   0  0
    8.5328    1.9902    0.0000 O   0  0
    8.2247    0.5221    0.0000 C   0  0
    6.7994    0.0549    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0120  -10.2221    0.0000 C   0  0
    5.3226  -11.6896    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 13  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 30  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19644

> <plate>
PLATE 010

> <well>
L8

> <supplier_cmpd_name>
LB42708

> <ctcr_id>
7871

> <supplier_cmpd_id>
T2678

> <smiles>
Brc1ccc(Cn2cncc2Cn3cc(C(=O)N4CCOCC4)c(c3)c5cccc6ccccc56)cc1

> <pd_targets>
{FNTA,FNTB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{CGC003707720,s7467,AKOS024458079,CCG-270029,CCG270029,SB19586,NCGC00370772-05,NCGC0037077205,DA-33442,DA33442,LB-42708,LB42708,FT-0720438,FT0720438,SW220047-1,SW2200471,226929-39-1,226929391,"LB 4270
8",CHEMBL4210419,C30H27BrN4O2,GTPL8029,SCHEMBL6975755,AOB5942,HMS3653F07,BCP09683,EX-A2090,EXA2090,ZINC1490366,2507AH,BDBM50,T2678,S7467}

> <pdid>
PD010303

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10099206}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.2059    1.4944    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.3272    7.4918    0.0000 N   0  0
    6.7937    7.8032    0.0000 C   0  0
    7.5437    9.1023    0.0000 C   0  0
    9.0437    9.1023    0.0000 C   0  0
    9.7937    7.8033    0.0000 C   0  0
   11.2937    7.8033    0.0000 C   0  0
    9.0437    6.5042    0.0000 C   0  0
    7.5437    6.5042    0.0000 C   0  0
    6.5408    5.3899    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
 25 16  1  0
 10 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 31 32  1  0
 32  9  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19645

> <plate>
PLATE 010

> <well>
L9

> <supplier_cmpd_name>
IWP 4

> <ctcr_id>
12714

> <supplier_cmpd_id>
T4245

> <smiles>
COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2CCSc2c1=O

> <pd_targets>
{CSNK1D,CSNK1E,PORCN}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CK1 protein kinase group","CK1 protein kinase CK1 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Membrane bound O-acyltransferases","CK1: Casein kinase 1","Casein kinase 1 (CK1) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Mitotic G2-G2/M phases","Signaling by WNT in cancer","G2/M Transition","LGK974 inhibit
s PORCN","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IWP-4,IWP4,686772-17-8,686772178,"IWP 4",CHEMBL1257090,"wnt inhibitor iwp-4","wnt inhibitor iwp4",SCHEMBL12571760,C26H29ClN2O4S.H3PO4,EX-A2455,EXA2455,ZINC2719825,BDBM50428027,MFCD04457754,AKOS024584
894,MCULE-3532196300,MCULE3532196300,"IWP-4, >=95 (HPLC)","IWP4, >=95 (HPLC)",NCGC00387247-04,NCGC0038724704,AC-33202,AC33202,AS-35152,AS35152,HY-12879,HY12879,CS-0012738,CS0012738,T4245}

> <pdid>
PD018949

> <targets>
{Wnt}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{2155264}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4946   -3.7544    0.0000 C   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -7.9296   -1.5230    0.0000 C   0  0
   -9.3962   -1.2084    0.0000 N   0  0
  -10.1486   -2.5060    0.0000 C   0  0
   -9.1471   -3.6226    0.0000 N   0  0
   -9.4531   -5.0892    0.0000 C   0  0
  -10.8784   -5.5593    0.0000 C   0  0
  -11.1870   -7.0272    0.0000 C   0  0
  -12.6125   -7.4940    0.0000 C   0  0
  -13.7295   -6.4929    0.0000 C   0  0
  -13.4211   -5.0250    0.0000 C   0  0
  -11.9956   -4.5582    0.0000 C   0  0
  -15.1558   -6.9600    0.0000 C   0  0
  -16.5813   -7.4268    0.0000 N   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 O   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    3.7990   -2.2466    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 10 26  1  0
 26 27  1  0
 27  7  1  0
 27 28  2  0
  3 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19646

> <plate>
PLATE 010

> <well>
L10

> <supplier_cmpd_name>
L-778123 hydrochloride

> <ctcr_id>
11754

> <supplier_cmpd_id>
T3182

> <smiles>
c1cc(cc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1=O)Cl.Cl

> <pd_targets>
{FNTA,PGGT1B,FNTB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
{FNTA,FNTB,PGGT1B}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{"778123 HYDROCHLORID",253863-00-2,253863002,"L-778123 hydrochloride","L778123 hydrochloride","L-778123 (hydrochloride)","L778123 (hydrochloride)","L-778123 Hcl","L778123 Hcl",L-778123,L778123,"L 7781
23",UNII-2A2059P49U,UNII2A2059P49U,"L-778,123","L778,123",2A2059P49U,"253863-00-2 (HCl)","253863002 (HCl)",l-778123hcl,l778123hcl,"L 778,123",SCHEMBL7195543,CHEMBL429,T3182}

> <pdid>
PD005440

> <targets>
{Farnesyl transferase (FTase),Farnesyl Transferase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{216453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.9985   -6.2503    0.0000 C   0  0
    3.2120   -5.3685    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.0000    2.7767    0.0000 C   0  0
    1.1393    3.7252    0.0000 S   0  0
    0.5656    5.1112    0.0000 C   0  0
   -0.9298    4.9939    0.0000 C   0  0
   -1.2803    3.5354    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19647

> <plate>
PLATE 010

> <well>
L11

> <supplier_cmpd_name>
Isx 9

> <ctcr_id>
8261

> <supplier_cmpd_id>
T2003

> <smiles>
O=C(NC1CC1)c2cc(on2)c3sccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NEUROD1}

> <broad_moa>
{"neural stem cell inducer"}

> <synonyms>
{3211562,832115-62-5,832115625,ISX-9,ISX9,"isx 9","Isoxazole 9",Isx9,N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide,NCyclopropyl5(thiophen2yl)isoxazole3carboxamide,"Isoxazole 9 (ISX-9)","Isoxa
zole 9 (ISX9)","N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide","Ncyclopropyl5thiophen2yl1,2oxazole3carboxamide",N-Cyclopropyl-5-(2-thienyl)-3-isoxazolecarboxamide,NCyclopropyl5(2thienyl)3iso
xazolecarboxamide,N-cycloprop,Ncycloprop,T2003,4439,16165,"Isx 9","ISX 9","neuronal differentiation inducer III"}

> <pdid>
PD003425

> <targets>
{Calcium Channel}

> <classes>
{Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{19582717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    5.1020   -6.1216    0.0000 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    2.6749   -6.1134    0.0000 C   0  0
    3.1336   -7.5415    0.0000 C   0  0
    4.6336   -7.5466    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2952   -5.2556    0.0000 C   0  0
    2.1612   -5.7555    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -1.3047   -9.7589    0.0000 C   0  0
   -2.6042  -10.5098    0.0000 C   0  0
   -2.6046  -12.0106    0.0000 C   0  0
   -3.9034  -12.7610    0.0000 C   0  0
    2.5973   -1.5030    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 18 29  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19648

> <plate>
PLATE 010

> <well>
L12

> <supplier_cmpd_name>
Eliglustat

> <ctcr_id>
11241

> <supplier_cmpd_id>
T3663

> <smiles>
C1N(CCC1)C[C@@H](NC(=O)CCCCCCC)[C@@H](c1cc2OCCOc2cc1)O

> <pd_targets>
{UGCG}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide glucosyltransferase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{UGCG}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{ELIGLUSTAT,491833-29-5,491833295,"Genz 99067",Genz-99067,Genz99067,GENZ-112638,GENZ112638,UNII-DR40J4WA67,UNIIDR40J4WA67,"Eliglustat free base",DR40J4WA67,CHEBI:82752,"491833-29-5 (free base)","49183
3295 (free base)",MFCD19443735,"Eliglustat (USAN:INN)","Eliglustat (USAN/INN)",Eliglustat(Genz-99067),Eliglustat(Genz99067),Eliglustat;,T4049,T3663,"Genz-123346 free base",Eliglustat}

> <pdid>
PD009396

> <targets>
{"glucosylceramide synthase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{23652731}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    2.5795   -7.5040    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -7.7988   -1.4820    0.0000 C   0  0
   -7.8039   -2.9820    0.0000 C   0  0
   -6.5075   -3.7364    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
   -1.2982    3.7531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 O   0  0
   -1.2961    5.2539    0.0000 N   0  0
   -2.5943    6.0070    0.0000 C   0  0
   -2.5922    7.5078    0.0000 C   0  0
   -3.8886    8.2624    0.0000 C   0  0
   -3.8834    9.7624    0.0000 C   0  0
   -2.5818   10.5079    0.0000 C   0  0
   -1.2854    9.7534    0.0000 C   0  0
   -1.2905    8.2534    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
 11 23  1  0
 23  7  1  0
 23 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
 28 29  2  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
  5 40  1  0
 40 41  2  0
 41  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19649

> <plate>
PLATE 010

> <well>
L13

> <supplier_cmpd_name>
ICG001

> <ctcr_id>
7846

> <supplier_cmpd_id>
T2237

> <smiles>
Oc1ccc(CC2N3C(CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1

> <pd_targets>
{CREBBP}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,"Histone acetyltransferase","p300/CBP family"}

> <pathway_chembl>
{"Other protein targets","Bromodomain-containing proteins","Non-enzymatic BRD containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Transcription of Cell Death Genes","TP53 Regul
ates Transcription of Genes Involved in Cytochrome C Release"}

> <broad_targets>
{CTNNB1}

> <broad_moa>
{"beta-catenin inhibitor"}

> <synonyms>
{CGC003893730,NCGC00389373-02,NCGC0038937302,"PRI 724",CHEMBL2137823,SCHEMBL13744871,BDBM275766,HMS3740K21,BCP02465,AKOS026750389,"US10071086, Compound ICG-001","US10071086, Compound ICG001",FT-067026
7,FT0670267,FT-0774377,FT0774377,"PRI724; PRI 724; ICG001 isomer; ICG-001 isomer; ICG 001 isomer","PRI724; PRI 724; ICG001 isomer; ICG001 isomer; ICG 001 isomer",T2237,S2662,ICG001,ICG-001}

> <pdid>
PD003345

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{20741453}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8869   -8.2595    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 N   0  0
    9.0807   -9.7688    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19650

> <plate>
PLATE 010

> <well>
L14

> <supplier_cmpd_name>
FK866

> <ctcr_id>
7890

> <supplier_cmpd_id>
T2644

> <smiles>
O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)/C=C/c3cccnc3

> <pd_targets>
{CYP2C9,NAMPT,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of vitamins and cofactors","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of water-soluble vitamins and cofactors","Biosy
nthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Nicotinate metabolism","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Nicotinamide salvaging","Bi
osynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NAMPT}

> <broad_moa>
{"niacinamide phosphoribosyltransferase inhibitor"}

> <synonyms>
{ABP000267,FD5006,FK866/,Daporinad,658084-64-1,658084641,FK866,FK-866,APO-866,APO866,"FK 866","APO 866",(E)-N-(4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL)-3-(PYRIDIN-3-YL)ACRYLAMIDE,(E)N(4(1BENZOYLPIPERIDIN4YL)
BUTYL)3(PYRIDIN3YL)ACRYLAMIDE,UNII-V71TF6V9M7,UNIIV71TF6V9M7,"Daporinad (INN)","FK866 hydrochloride hydrate",V71TF6V9M7,N-(4-(1-b,N(4(1b,S2799,daporinad,"APO866 (FK866)"}

> <pdid>
PD003411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6914657}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7906   -3.0071    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    5.1924   -7.5078    0.0000 C   0  0
    6.4902   -8.2600    0.0000 C   0  0
    6.4878   -9.7600    0.0000 C   0  0
    5.1875  -10.5079    0.0000 C   0  0
    3.8897   -9.7558    0.0000 C   0  0
    2.5872  -10.5015    0.0000 O   0  0
    1.2904   -9.7475    0.0000 C   0  0
    3.8921   -8.2558    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 N   0  0
   10.2912   -4.5040    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  5  1  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 17  1  0
 14 26  2  0
 26  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19651

> <plate>
PLATE 010

> <well>
L15

> <supplier_cmpd_name>
Wnt agonist 1

> <ctcr_id>
11680

> <supplier_cmpd_id>
T3144

> <smiles>
Nc1nc(c2cccc(OC)c2)cc(NCc2ccc3OCOc3c2)n1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"WNT agonist"}

> <synonyms>
{"Wnt agonist 1","AMBMP hydrochloride",2095432-75-8,2095432758,"BML-284 (hydrochloride)","BML284 (hydrochloride)","BML-284 HCl","BML284 HCl","BML 284",AMBMPHydrochloride,SCHEMBL19668265,853220-52-7(fr
ee-base),853220527(freebase),HY-19987A,HY19987A,s8178,AKOS030210984,CCG-268487,CCG268487,AK685828,BS-16568,BS16568,"CID 11210285",CS-0063,CS0063,T3144}

> <pdid>
PD015736

> <targets>
{Wnt}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{122705993}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   11.6704   -8.2801    0.0000 O   0  0
   10.3753   -7.5233    0.0000 C   0  0
    9.0726   -8.2669    0.0000 O   0  0
   10.3822   -6.0225    0.0000 C   0  0
    9.0864   -5.2653    0.0000 C   0  0  2  0  0  0
    9.0912   -3.7653    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0  2  0  0  0
    6.4884   -5.2570    0.0000 C   0  0
    7.7850   -6.0111    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 17  1  0
 27 28  1  0
 27 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19652

> <plate>
PLATE 010

> <well>
L16

> <supplier_cmpd_name>
T863

> <ctcr_id>
12715

> <supplier_cmpd_id>
T4681

> <smiles>
O=C(O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)C4=Nc3c(ncnc3N)OC4(C)C

> <pd_targets>
{DGAT1,SOAT1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.3.1.-  Acyltransferases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Phospholipid metabolism","Plasma lipoprotein clearance","Glycerophospholipid
 biosynthesis","LDL clearance","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{701232-20-4,701232204,T863,DGAT-3,DGAT3,"DGAT-1 inhibitor","DGAT1 inhibitor",UNII-OF68Z8HK6V,UNIIOF68Z8HK6V,OF68Z8HK6V,T-863,701234-65-3,701234653,cc-141,cc141,CHEMBL473967,GTPL7828,SCHEMBL2501908,SC
HEMBL2501911,SCHEMBL14463646,SCHEMBL14463688,SCHEMBL16624993,BDBM27947,AOB1607,DTXSID50432079,"T863 (DGAT-3)","T863 (DGAT3)",ZINC40,T4681}

> <pdid>
PD012249

> <targets>
{DGAT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{9865421}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.6939  -10.6297    0.0000 C   0  0
    9.1193  -10.1626    0.0000 C   0  0
    7.2254  -12.0546    0.0000 O   0  0
    5.7254  -12.0494    0.0000 C   0  0
    4.8390  -13.2605    0.0000 C   0  0
    5.3386  -14.6696    0.0000 C   0  0
    4.3641  -15.8100    0.0000 C   0  0
    2.8893  -15.5362    0.0000 C   0  0
    1.9120  -16.6752    0.0000 C   0  0
    0.4375  -16.3994    0.0000 C   0  0
    2.3890  -14.1221    0.0000 C   0  0
    3.3634  -12.9818    0.0000 C   0  0
    5.2668  -10.6212    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  3
 27 20  1  0
 19 28  2  3
 28 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19653

> <plate>
PLATE 010

> <well>
L17

> <supplier_cmpd_name>
iCRT3

> <ctcr_id>
11690

> <supplier_cmpd_id>
T4302

> <smiles>
O=C(NCCC1=CC=CC=C1)CSCC2=C(C)OC(C3=CC=C(CC)C=C3)=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{iCRT3,901751-47-1,901751471,iCRT-3,CHEMBL3589009,ChemDiv3_009799,ChemDiv3009799,ChemDiv3-009799,"ChemDiv3 009799",SCHEMBL12007212,AOB5647,HMS1500N09,BCP32691,EX-A2625,EXA2625,ZINC5057585,BDBM50094606
,CCG-268593,CCG268593,MCULE-4106397177,MCULE4106397177,IDI1_027709,IDI1027709,IDI1-027709,"IDI1 027709",NCGC00408921-01,NCGC0040892101,AK210257,BS-17818,BS17818,HY-103705,HY103705,CS-0033387,CS0033387
,FT-0775219,FT0775219,S8647,A168,T4302}

> <pdid>
PD039848

> <targets>
{Wnt,Wnt/¦Â-catenin}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{6622273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19654

> <plate>
PLATE 010

> <well>
L18

> <supplier_cmpd_name>
p-Hydroxybenzaldehyde

> <ctcr_id>
12716

> <supplier_cmpd_id>
T2S1814

> <smiles>
C1=CC(=CC=C1C=O)O

> <pd_targets>
{ALDH5A1,ABAT}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYBENZALDEHYD,4-hydroxybenzaldehyde,4hydroxybenzaldehyde,p-Hydroxybenzaldehyde,pHydroxybenzaldehyde,123-08-0,123080,4-Formylphenol,4Formylphenol,p-Formylphenol,pFormylphenol,"Benzaldehyde, 4-hyd
roxy-","Benzaldehyde, 4hydroxy",p-Oxybenzaldehyde,pOxybenzaldehyde,Parahydroxybenzaldehyde,4-HYDROXY-BENZALDEHYDE,4HYDROXYBENZALDEHYDE,"Benzaldehyde, p-hydroxy-","Benzaldehyde, phydroxy","4-Hydroxy be
nzaldehyde","4Hydroxy benzaldehyde",USAF,T2S1814}

> <pdid>
PD006812

> <targets>
{GABA transaminase,Endogenous Metabolite,GABA Receptor}

> <classes>
{Metabolism,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.6408    0.8580    0.0000 C   0  0
   -3.1909    2.2347    0.0000 C   0  0
   -4.6863    2.1174    0.0000 C   0  0
   -5.0368    0.6589    0.0000 N   0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.6614    3.2549    0.0000 C   0  0
   -5.1628    4.6696    0.0000 O   0  0
   -7.1368    2.9796    0.0000 N   0  0
   -8.1136    4.1190    0.0000 C   0  0
   -9.5889    3.8437    0.0000 C   0  0
  -10.5657    4.9832    0.0000 C   0  0
  -12.0411    4.7079    0.0000 N   0  0
  -13.1110    5.7409    0.0000 C   0  0
  -14.4269    5.0209    0.0000 C   0  0
  -14.1488    3.5469    0.0000 N   0  0
  -12.6610    3.3559    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19655

> <plate>
PLATE 010

> <well>
L19

> <supplier_cmpd_name>
SKL2001

> <ctcr_id>
11686

> <supplier_cmpd_id>
T6989

> <smiles>
c1coc(c1)c1cc(no1)C(=O)NCCCn1ccnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SKL2001,909089-13-0,909089130,"SKL 2001","SKL2001 free base","5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide","5(furan2yl)N(3imidazol1ylpropyl)1,2oxazole3carboxamide",SKL-2001,N-(
3-(1H-imidazol-1-yl)propyl)-5-(furan-2-yl)isoxazole-3-carboxamide,N(3(1Himidazol1yl)propyl)5(furan2yl)isoxazole3carboxamide,"Wnt Agonist II",SCHEMBL1178443,BCP19782,EX-A1997,EXA1997,T6989}

> <pdid>
PD016449

> <targets>
{Wnt/¦Â-catenin,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{16003447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  4  3  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19656

> <plate>
PLATE 010

> <well>
L20

> <supplier_cmpd_name>
Ethanolamine

> <ctcr_id>
12717

> <supplier_cmpd_id>
T4910

> <smiles>
NCCO

> <pd_targets>
{TSHR,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ethanolamine,2-aminoethanol,2aminoethanol,monoethanolamine,141-43-5,141435,colamine,Aminoethanol,2-Hydroxyethylamine,2Hydroxyethylamine,Glycinol,2-Amino-1-ethanol,2Amino1ethanol,"Ethanol, 2-amino-","
Ethanol, 2amino",Olamine,2-Aminoethan-1-ol,2Aminoethan1ol,Ethylolamine,beta-Hydroxyethylamine,betaHydroxyethylamine,2-Hydroxyethanamine,2Hydroxyethanamine,1-Amino-2-hydroxy,1Amino2hydroxy,T4910}

> <pdid>
PD006576

> <targets>
{"GABA transaminase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{700}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
   -2.5968   -6.0056    0.0000 C   0  0
   -2.5937   -7.5056    0.0000 C   0  0
   -1.2931   -8.2530    0.0000 N   0  0
    0.0044   -7.5003    0.0000 C   0  0
    0.0013   -6.0003    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  8 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19657

> <plate>
PLATE 010

> <well>
L21

> <supplier_cmpd_name>
WAY 316606

> <ctcr_id>
11921

> <supplier_cmpd_id>
T4468

> <smiles>
FC(F)(F)c1ccc(cc1S(=O)(=O)NC1CCNCC1)S(=O)(=O)c1ccccc1

> <pd_targets>
{SFRP1,WNT3}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by WNT","Signaling by GPCR","TCF dependent signaling in response to WNT","GPCR ligand binding","Negative regulation of TCF-dependent signaling by WNT ligand antagonis
ts","Class B/2 (Secretin family receptors)"}

> <broad_targets>
{SFRP1}

> <broad_moa>
{"secreted frizzled related protein inhibitor"}

> <synonyms>
{915759-45-4,915759454,"WAY 316606",WAY-316606,WAY316606,5-(phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide,5(phenylsulfonyl)N(piperidin4yl)2(trifluoromethyl)benzenesulfonamid
e,CHEMBL495575,5-(benzenesulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide,5(benzenesulfonyl)Npiperidin4yl2(trifluoromethyl)benzenesulfonamide,"915759-45-4 (free base)","915759454 (free
 base)",Benzenesulfonam,T4468}

> <pdid>
PD069710

> <targets>
{sFRP-1}

> <classes>
{Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{16727102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 15  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19658

> <plate>
PLATE 010

> <well>
L22

> <supplier_cmpd_name>
(S)-(+)-Camptothecin

> <ctcr_id>
3289

> <supplier_cmpd_id>
T1123

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O

> <pd_targets>
{TOP1,ALDH1A1,ALOX15,HPGD,GLA,TP53,RXFP1,LMNA,HSD17B10,KDM4E,BLM,IMPA1,RORC,HIF1A,GMNN,TOP3A,NFKB1,HBB,CYP2C19,LEF,CYP1A2,TOP1B,TSHR,THPO,CYP3A4,HNRNPA1,PMP22,GAA,HTT,CHEK1,MTOR,ABCC4,SSTR1,SSTR2,SSTR
3,SSTR4,SSTR5,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Secreted protein",Transporter,Isomerase,Oxidoreducta
se,Hydrolase,"Family A G protein-coupled receptor",Eraser,"Nuclear receptor","Cytochrome P450",Protease,Kinase,"Primary active transporter","Peptide receptor (family A GPCR)","Lysine demethylase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease","Protein Kinase","ATP-binding cassette","Smal
l molecule receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Metallo pro
tease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease CA clan","CAMK protein kinase group","Atypical protein kinase group","ABCC subfamily"
,"Short peptide receptor (family A GPCR)","Monoamine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cytochro
me P450 1A1","Cytochrome P450 3A4","Cysteine protease C1A family","CAMK protein kinase CAMK1 family","Atypical protein kinase PIKK family","Somatostatin receptor","Serotonin receptor","CAMK protein ki
nase CHK1 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"DNA topoisomerases","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","Nuclear hormone receptors","Cytoch
rome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family",Lipoxygenases,"Prostaglandin synthases","Relaxin family peptide receptors","1.14.11.- Histone demethy
lases","Inositol monophosphatase","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","CAMK: Calcium/calmodulin-dep
endent protein kinases",Atypical,"ABCC subfamily","5-Hydroxytryptamine receptors","CAMK-like (CAMKL) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CHK1 subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System",Hemostasis,"Signal Transduction","Deve
lopmental Biology","Post-translational protein modification","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Inositol phosphate metabolism","RNA Polymerase II Transcription","Cellular responses to stress","Cytokine Signaling in Immune system","Innate Immune System","Pl
atelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of metabolism","Signaling by GPCR",SUMOylation,"Phase I - Functionalizati
on of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Leishmania infection","M Phase","Branched-chain amino acid catabol
ism","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Generic Transcription Pathway","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Signaling by Inter
leukins","Neutrophil degranulation","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Signaling by FGFR","EGR2 and SOX10-mediated initiation of Schwann cell myelination
","Diseases of carbohydrate metabolism","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derive
d SPMs","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition"
,"Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Signaling by FGFR2","Glycogen storage diseases","Transcriptional Regulation by
 MECP2","Transcriptional Regulation by TP53","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Reg
ulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","FGFR2 alternative splicing","Glycogen storage d
isease type II (GAA)","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Amine ligand-binding receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilizat
ion of p53","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Serotonin receptors","Autodegradat
ion of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{camptothecin,Camptothecine,(S)-(+)-Camptothecin,(S)(+)Camptothecin,7689-03-4,7689034,Campathecin,(+)-Camptothecine,(+)Camptothecine,d-Camptothecin,dCamptothecin,(+)-Camptothecin,(+)Camptothecin,20(S)
-Camptothecine,20(S)Camptothecine,"21,22-Secocamptothecin-21-oic acid lactone","21,22Secocamptothecin21oic acid lactone",NSC94600,"Camptothecine (8CI)","Camptothecine (S,+)",CHEMB,T1123,1502232,Prestw
-200,"NSC 94600
NSC 94600",CAMPTOTHECIN,"NSC 100880"}

> <pdid>
PD001348

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Fungal,Influenza Virus,MicroRNA,Topoisomerase}

> <classes>
{antineoplastic,Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24360}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7905   -6.0071    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  2 18  1  0
  1 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19659

> <plate>
PLATE 010

> <well>
M3

> <supplier_cmpd_name>
Eliprodil

> <ctcr_id>
12718

> <supplier_cmpd_id>
T1751

> <smiles>
c1(C(CN2CCC(CC2)Cc2ccc(cc2)F)O)ccc(cc1)Cl

> <pd_targets>
{TSHR,GMNN,ADRA1A,ADRA1B,ADRA1D,NFKB1,CYP3A4,GRIN2C,ALOX15,NPSR1,CHRM1,THPO,TP53,IMPA1,BLM,FTL,GRIN2B,GRIN1,GRIN2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Oxi
doreductase,Hydrolase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Ionotropic glutamate receptor","Cytochrome P450 family 3","Protein Kinase","Glycohormone rece
ptor","Monoamine receptor","NMDA receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Adrenergic receptor","Cytochrome P450 3A4","Neuropeptid
e receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Glycoprotein h
ormone receptors","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Inositol monophosphatase",Atypical,"Phosphatidyl inosit
ol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Infectious disease",Mit
otic,"Cytokine Signaling in Immune system","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints"
,"Inositol phosphate metabolism","DNA Double-Strand Break Repair","Membrane Trafficking","RNA Polymerase II Transcription","Leishmania infection","Mitotic G1 phase and G1/S transition","Signaling by I
nterleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)"
,"G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania parasite grow
th and survival","G1/S Transition","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcri
ptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Interleukin-1 signaling","Biosynthesis of maresins","Post 
NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Long-term potentiation","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation 
upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation"}

> <broad_targets>
{GRIN1,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Eliprodil,119431-25-3,119431253,SL-820715,SL820715,CHEMBL28564,"SL 820715",alpha-(4-Chlorophenyl)-4-((4-fluorophenyl)methyl)-1-piperidineethanol,alpha(4Chlorophenyl)4((4fluorophenyl)methyl)1piperidin
eethanol,MFCD00866651,NCGC00092329-02,NCGC0009232902,DSSTox_CID_25744,DSSToxCID25744,DSSTox-CID-25744,"DSSTox CID 25744",DSSTox_RID_81089,DSSToxRID81089,DSSTox-RID-81089,"DSSTox RID 81089",DSSTox_GSID
_45744,DSSToxGSID45744,DSSTox-GSID-45744,"DSSTox GSID 45744","Eliprodil (INN)",1-(4-Chlorophenyl)-2,1(4Chlorophenyl)2,T1751}

> <pdid>
PD002738

> <targets>
{NR2B-NMDA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{60703}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2095   -5.9863    0.0000 C   0  0
   -5.2172   -7.4864    0.0000 N   0  0
   -6.5200   -8.2298    0.0000 C   0  0
   -7.8152   -7.4733    0.0000 C   0  0
   -7.8076   -5.9733    0.0000 C   0  0
   -6.5048   -5.2298    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19660

> <plate>
PLATE 010

> <well>
M4

> <supplier_cmpd_name>
GIBH-130

> <ctcr_id>
12719

> <supplier_cmpd_id>
T4450

> <smiles>
Cc1cc(nnc1C(=O)N1CCN(CC1)c1ncccn1)-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IBH13,GIBH-130,GIBH130,1252608-59-5,1252608595,(4-methyl-6-phenylpyridazin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone,(4methyl6phenylpyridazin3yl)(4pyrimidin2ylpiperazin1yl)methanone,CHEMBL42124
18,SCHEMBL15256971,"GIBH 130; GIBH130",BCP32635,ZB0036,CS-7583,CS7583,BS-14756,BS14756,HY-101860,HY101860,AK00792994,T4450}

> <pdid>
PD063745

> <targets>
{IL-1¦Â,Interleukin Related}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{50938773}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.0813    1.8186    0.0000 C   0  0
    0.0600    0.7200    0.0000 C   0  0  1  0  0  0
   -0.5400    2.2100    0.0000 N   0  0
   -0.5400   -0.8500    0.0000 C   0  0  1  0  0  0
    0.8500   -1.3700    0.0000 C   0  0
    2.1100   -0.9300    0.0000 C   0  0
    3.4600   -1.0200    0.0000 C   0  0
    4.2100    0.0900    0.0000 C   0  0
    3.6100    1.3000    0.0000 C   0  0
    2.2700    1.3800    0.0000 C   0  0
    1.5200    0.2600    0.0000 C   0  0
   -1.8500   -1.7700    0.0000 C   0  0
   -3.4300   -2.2400    0.0000 C   0  0
   -4.6300   -1.1000    0.0000 C   0  0
   -4.2400    0.5000    0.0000 C   0  0
   -2.6500    0.9600    0.0000 C   0  0
   -1.4500   -0.1700    0.0000 C   0  0
    8.0100    1.8600    0.0000 O   0  0
    8.0100    0.3600    0.0000 C   0  0
    6.7107   -0.3896    0.0000 O   0  0
    9.3100   -0.3900    0.0000 C   0  0
   10.6100    0.3600    0.0000 C   0  0
   11.9100   -0.3900    0.0000 C   0  0
   11.9100   -1.8900    0.0000 O   0  0
   13.2092    0.3596    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19661

> <plate>
PLATE 010

> <well>
M5

> <supplier_cmpd_name>
(-)-MK 801 Maleate

> <ctcr_id>
7810

> <supplier_cmpd_id>
T6352

> <smiles>
C[C@@]12N[C@@H](Cc3ccccc13)c4ccccc24.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{708619,77086-19-2,77086192,"(+)-MK 801 Maleate","(+)MK 801 Maleate","(-)-MK 801 Maleate","()MK 801 Maleate",(+)-MK801MALEATE,(+)MK801MALEATE,121917-57-5,121917575,SW199401-2,SW1994012,A13435,"5,10-Im
ino-5H-dibenzo(a,d)cycloheptene, 10,11-dihydro-5-methyl-,(5R,10S)-","5,10Imino5Hdibenzo(a,d)cycloheptene, 10,11dihydro5methyl,(5R,10S)",S2876}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71312123}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19662

> <plate>
PLATE 010

> <well>
M6

> <supplier_cmpd_name>
2-Benzothiazolamine

> <ctcr_id>
12720

> <supplier_cmpd_id>
T1347

> <smiles>
Nc1nc2ccccc2s1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BENZOTHIAZOLAMIN,2-AMINOBENZOTHIAZOLE,2AMINOBENZOTHIAZOLE,136-95-8,136958,benzo(d)thiazol-2-amine,benzo(d)thiazol2amine,2-Benzothiazolamine,2Benzothiazolamine,"1,3-Benzothiazol-2-amine","1,3Benzothia
zol2amine",Benzothiazol-2-ylamine,Benzothiazol2ylamine,Benzothiazole-2-ylamine,Benzothiazole2ylamine,2-Amino-benzothiazole,2Aminobenzothiazole,2-Aminobenzthiazole,2Aminobenzthiazole,2-Iminobenzothiazo
line,2Iminobenzothiazoline,o-Aminobenzothiazole,oAminobenzothiazole,T1347}

> <pdid>
PD055593

> <targets>
{IL-8,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{8706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -2.5969    6.0029    0.0000 C   0  0
   -2.5945    7.5029    0.0000 C   0  0
   -1.2943    8.2509    0.0000 C   0  0
    0.0035    7.4988    0.0000 C   0  0
    0.0012    5.9988    0.0000 C   0  0
   -1.2889    9.7517    0.0000 C   0  0
    0.0124   10.4978    0.0000 O   0  0
   -2.5854   10.5060    0.0000 O   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9955    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7985    5.9932    0.0000 C   0  0
   -6.4995    5.2433    0.0000 C   0  0
  -10.3988    2.9954    0.0000 N   0  3
  -11.6968    3.7472    0.0000 O   0  0
  -10.4014    1.4954    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  2  31   1  33  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19663

> <plate>
PLATE 010

> <well>
M7

> <supplier_cmpd_name>
QNZ46

> <ctcr_id>
12721

> <supplier_cmpd_id>
T2362

> <smiles>
COc1cc2c(cc1)nc(n(c2=O)c1ccc(cc1)C(=O)O)/C=C/c1cc(ccc1)[N+](=O)[O-]

> <pd_targets>
{GRIN2C,GRIN2D,GRIN1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Long-term potentiation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QNZ46,1237744-13-6,1237744136,QNZ-46,CHEMBL1215292,"(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid","(E)4(6Methoxy2(3nitrostyryl)4oxoquinazolin3(4H)yl)benzoic acid",C24H17N3
O6,SCHEMBL12043948,AOB1047,"QNZ 46; QNZ 46",SYN5128,BCP23759,EX-A2020,EXA2020,BDBM50324401,ZINC58568533,AKOS024458353,CS-4924,CS4924,SB19537,T2362}

> <pdid>
PD012639

> <targets>
{NR2A,NR2C,NR2D,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46861929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 C   0  0
   -1.3033   -8.2517    0.0000 C   0  0
    1.2946   -8.2566    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24  9  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19664

> <plate>
PLATE 010

> <well>
M8

> <supplier_cmpd_name>
Diacerein

> <ctcr_id>
4906

> <supplier_cmpd_id>
T1273

> <smiles>
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O

> <pd_targets>
{CASP7,CASP3,KDM4E,HTT,HPGD,TP53,ALDH1A1,RORC,GLD-1,NAAA,MAPT,ALD,HSP90AA1,HSP90AB1,PKM,MAPK1,KMT2A,MEN1,LMNA,PYK,ABCC4,NR1H3,NR1H2,ALOX5,CYP1A2,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2E1,CYP2C9,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein",Transporter,Protease,Eraser,Oxidoreductase,"Nuclear receptor",Hydrolase,K
inase,Reader,Transferase,"Primary active transporter","Cytochrome P450","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"ATP-binding casset
te","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Cysteine protease CD clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2E","Cytochrome P450 family 2C","Cytochr
ome P450 family 2D","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group H member 3","Cy
tochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2E1","Cytochrome P450 2C9","Cytochrome P450 2D6","Cysteine protease C14A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","Endocannabinoid turnover","2.7.1.4
0 Pyruvate kinases","Kinases (EC 2.7.x.x)","Heat shock proteins","ATP-binding cassette transporter family","Cytochrome P450","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Prostagland
in synthases","1F. Retinoic acid-related orphans","<i>N</i>-Acylethanolamine turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1H. Liver X receptor-like receptors",Lipoxygena
ses,"CYP1 family","CYP2 family: drug metabolising subset","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","Immune System",Hemostasis,"Metabolism of proteins",Apoptosis,"RNA Polymerase II Transcription","Me
tabolism of lipids","Cell Cycle Checkpoints","Biological oxidations","Transmission across Chemical Synapses","Metabolism of carbohydrates","Innate Immune System",Mitotic,"Platelet activation","signali
ng and aggregation","Post-translational protein modification","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Da
mage Checkpoints","Phase I - Functionalization of compounds","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Toll-like Receptor
 Cascades","M Phase","Mitotic G2-G2/M phases","Response to elevated platelet cytosolic Ca2+",SUMOylation,"Apoptotic factor-mediated response","Transcriptional Regulation by MECP2","Biosynthesis of DHA
-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events",Glycolysis,"Toll Like Recepto
r 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","G2/M Transition","Platelet degranulation","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arrang
ed by substrate type","Cytochrome c-mediated apoptotic response","Regulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","RUNX3 Regula
tes Immune Response and Cell Migration","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Centrosome maturation","SUMOylation of intracellular rec
eptors","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation"
,"Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope 
(NE) Reformation","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Diacerein,13739-02-1,13739021,Diacetylrhein,Diacerhein,Artrodar,Fisiodar,"1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE","1,8DIACETOXY3CARBOXYANTHRAQUINONE",DIACERIN,SF-277,SF277,"4,5-diacetyloxy-9,10-dioxoan
thracene-2-carboxylic acid","4,5diacetyloxy9,10dioxoanthracene2carboxylic acid",UNII-4HU6J11EL5,UNII4HU6J11EL5,"2-Anthracenecarboxylic acid","2Anthracenecarboxylic acid",4,5-bis(acetyloxy)-9,5bis(acet
yloxy)9,10,T1273,1502010,Prestw-1167}

> <pdid>
PD001435

> <targets>
{Interleukin Related}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{26248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0551   -4.4171    0.0000 O   0  0
    1.8074   -5.7196    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  6  1  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19665

> <plate>
PLATE 010

> <well>
M9

> <supplier_cmpd_name>
MDL 29951

> <ctcr_id>
12722

> <supplier_cmpd_id>
T1897

> <smiles>
OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FBP1,GPR17}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","Ionotropic glutamate receptor","Small molecule receptor (family A GPCR)","NMDA receptor","Li
pid-like ligand receptor (family A GPCR)","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Ionotropic glutamate receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of carbohydrates","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transm
ission","Glucose metabolism","GPCR ligand binding","Activation of NMDA receptors and postsynaptic events",Gluconeogenesis,"Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events",
"Eicosanoid ligand-binding receptors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Leukotriene receptors","Ras activation upon Ca2+ infl
ux through NMDA receptor"}

> <broad_targets>
{FBP1}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Mdl-29951,Mdl29951,130798-51-5,130798515,"Mdl 29951","3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid","3(2carboxyethyl)4,6dichloro1Hindole2carboxylic acid","2-Carboxy-4,6-dichloro-1H-ind
ole-3-propanoic acid","2Carboxy4,6dichloro1Hindole3propanoic acid",CHEMBL31344,"1H-Indole-3-propanoic acid, 2-carboxy-4,6-dichloro-","1HIndole3propanoic acid, 2carboxy4,6dichloro",3-(2-CARBOXY-ETHYL)-
4,3(2CARBOXYETHYL)4,6-DICH,6DICH,T1897,"MDL 29951"}

> <pdid>
PD006907

> <targets>
{"NMDA receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{446916}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 N   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -2.1419   -7.0762    0.0000 C   0  0
   -1.2602   -8.2897    0.0000 C   0  0
    0.2316   -8.1329    0.0000 C   0  0
    0.8417   -6.7626    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22  2  1  0
 22 10  1  0
  7 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19666

> <plate>
PLATE 010

> <well>
M10

> <supplier_cmpd_name>
YM-90709

> <ctcr_id>
12723

> <supplier_cmpd_id>
T3133

> <smiles>
CC1(Cc2cc(c(cc2c2cc3nc4ccccc4nc3n12)OC)OC)C

> <pd_targets>
{MAPT,CASP7,ALDH1A1,FFP,HPGD,CASP1,CYP3A4,CYP1A2,KMT2A,MEN1,KDM4E,RORC,ALOX15,LEF,CSF2RB,IL5RA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Transcription factor",Protease,Oxidoreductase,Transferase,"Cytochrome P450",Reader,Eraser,"Nuclear receptor","Cysteine protease","Cytochrome P
450 family 3","Cytochrome P450 family 1",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cysteine protease CD clan","Cysteine protease CA clan","Cytochrome 
P450 family 3A","Cytochrome P450 family 1A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cysteine protease C14 family","Cysteine protease C1A
 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","CD: Cysteine (C) Peptidases","P
rostaglandin synthases","CYP3 family","CYP1 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Lipoxygenases,"Cytokine receptor family","C14: Caspase","IL-3 receptor family"}

> <pathway_reactome>
{"Neuronal System","Programmed Cell Death",Metabolism,"Gene expression (Transcription)",Disease,"Transmission across Chemical Synapses",Apoptosis,"Biological oxidations","Metabolism of lipids","RNA Po
lymerase II Transcription","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apoptosis","Phase I - Functionalization of compounds","Biosynth
esis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Activation of NMDA receptors and postsynaptic events","Apoptotic factor-med
iated response","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Biosyn
thesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Post NMDA receptor activation events","Cytochrome c-mediated apoptotic response","Biosynthesis of D-series resolvins","TP53 Regulat
es Transcription of Cell Death Genes","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs
","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxyl
ated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSF2RB,IL5RA}

> <broad_moa>
{"IL5 inhibitor"}

> <synonyms>
{M9070,163769-88-8,163769888,"YM 90709",YM-90709,YM90709,UNII-6U3RC7G5VT,UNII6U3RC7G5VT,6U3RC7G5VT,"5,6-DIHYDRO-2,3-DIMETHOXY-6,6-DIMETHYLBENZ(7,8)INDOLIZINO(2,3-B)QUINOXALINE","5,6DIHYDRO2,3DIMETHOXY
6,6DIMETHYLBENZ(7,8)INDOLIZINO(2,3B)QUINOXALINE",SR-01000483958,SR01000483958,Tocris-1675,Tocris1675,Oprea1_183698,Oprea1183698,Oprea1-183698,"Oprea1 183698",Oprea1_619477,Oprea1619477,Oprea1-619477,"
Oprea1 619477",GTPL5090,CHEMBL1356775,CHEBI:92125,DTXSID30360,T3133}

> <pdid>
PD021810

> <targets>
{IL-5}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{1103147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19667

> <plate>
PLATE 010

> <well>
M11

> <supplier_cmpd_name>
Sarcosine

> <ctcr_id>
12724

> <supplier_cmpd_id>
T6975

> <smiles>
CNCC(=O)O

> <pd_targets>
{AMPC,SLC6A9}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Glycine transporter subfamily"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Na+/Cl- dependent neurotransmitter transporters"}

> <broad_targets>
{SLC6A9}

> <broad_moa>
{"glycine transporter inhibitor"}

> <synonyms>
{sarcosine,N-methylglycine,Nmethylglycine,107-97-1,107971,Methylglycine,"Glycine, N-methyl-","Glycine, Nmethyl","Sarcosinic acid","Methylaminoacetic acid","N-Methylaminoacetic acid","NMethylaminoaceti
c acid","2-(methylamino)acetic acid","2(methylamino)acetic acid",Sarcosin,"(Methylamino)acetic acid","(Methylamino)ethanoic acid",H-Sar-OH,HSarOH,S,T6975,Sarcosine}

> <pdid>
PD047812

> <targets>
{GlyT1,"N-methyl-D-aspartate receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{1088}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 79 78  0  0  1  0            999 V2000
    4.8896   -2.5354    0.0000 O   0  0
    3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
    4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
    3.9177    1.2205    0.0000 O   0  0
    6.0471   -0.4021    0.0000 C   0  0  2  0  0  0
    7.1349    0.6307    0.0000 O   0  0
    6.2433   -1.8892    0.0000 C   0  0  1  0  0  0
    7.5616   -2.6011    0.0000 C   0  0
    8.8393   -1.8151    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   19.1354   -3.0628    0.0000 O   0  0
   19.1375   -1.5628    0.0000 C   0  0
   20.4379   -0.8150    0.0000 O   0  0
   17.8393   -0.8097    0.0000 C   0  0
   17.8393    0.6903    0.0000 C   0  0
   16.5403    1.4403    0.0000 C   0  0
   15.2412    0.6903    0.0000 C   0  0
   13.9399    1.4380    0.0000 N   0  0
   12.6413    0.6858    0.0000 C   0  0
   11.3407    1.4331    0.0000 O   0  0
   12.6439   -0.8142    0.0000 C   0  0
   15.2412   -0.8097    0.0000 C   0  0
   16.5403   -1.5597    0.0000 C   0  0
   22.9392   -1.9366    0.0000 C   0  0
   24.2385   -1.1870    0.0000 N   0  0
   24.2385    0.3130    0.0000 C   0  0
   25.5385   -1.9370    0.0000 C   0  0
   26.8385   -1.1870    0.0000 C   0  0
   26.8385    0.3130    0.0000 C   0  0
   28.1378   -1.9366    0.0000 O   0  0
   38.4339   -3.0628    0.0000 O   0  0
   38.4361   -1.5628    0.0000 C   0  0
   39.7364   -0.8150    0.0000 O   0  0
   37.1379   -0.8097    0.0000 C   0  0
   37.1379    0.6903    0.0000 C   0  0
   35.8388    1.4403    0.0000 C   0  0
   34.5398    0.6903    0.0000 C   0  0
   33.2385    1.4380    0.0000 N   0  0
   31.9398    0.6858    0.0000 C   0  0
   30.6392    1.4331    0.0000 O   0  0
   31.9424   -0.8142    0.0000 C   0  0
   34.5398   -0.8097    0.0000 C   0  0
   35.8388   -1.5597    0.0000 C   0  0
   42.2378   -1.9366    0.0000 C   0  0
   43.5371   -1.1870    0.0000 N   0  0
   43.5371    0.3130    0.0000 C   0  0
   44.8370   -1.9370    0.0000 C   0  0
   46.1370   -1.1870    0.0000 C   0  0
   46.1370    0.3130    0.0000 C   0  0
   47.4363   -1.9366    0.0000 O   0  0
   57.7325   -3.0628    0.0000 O   0  0
   57.7346   -1.5628    0.0000 C   0  0
   59.0349   -0.8150    0.0000 O   0  0
   56.4364   -0.8097    0.0000 C   0  0
   56.4364    0.6903    0.0000 C   0  0
   55.1373    1.4403    0.0000 C   0  0
   53.8383    0.6903    0.0000 C   0  0
   52.5370    1.4380    0.0000 N   0  0
   51.2383    0.6858    0.0000 C   0  0
   49.9377    1.4331    0.0000 O   0  0
   51.2409   -0.8142    0.0000 C   0  0
   53.8383   -0.8097    0.0000 C   0  0
   55.1374   -1.5597    0.0000 C   0  0
   61.5363   -1.9366    0.0000 C   0  0
   62.8356   -1.1870    0.0000 N   0  0
   62.8356    0.3130    0.0000 C   0  0
   64.1356   -1.9370    0.0000 C   0  0
   65.4356   -1.1870    0.0000 C   0  0
   65.4356    0.3130    0.0000 C   0  0
   66.7348   -1.9366    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  1  1  0
  7  8  1  1
  8  9  1  0
  2 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 11  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 32  2  0
 32 23  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 52 43  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  2  0
 72 63  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19668

> <plate>
PLATE 010

> <well>
M12

> <supplier_cmpd_name>
Isoprinosine

> <ctcr_id>
11239

> <supplier_cmpd_id>
T3614

> <smiles>
O1[C@H]([C@H](O)[C@H](O)[C@H]1CO)n1c2nc[nH]c(=O)c2nc1.O=C(O)c1ccc(NC(=O)C)cc1.CN(C)CC(C)O.O=C(O)c1ccc(NC(=O)C)cc1.CN(C)CC(C)O.O=C(O)c1ccc(NC(=O)C)cc1.CN(C)CC(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INOSINE PRANOBEX",Isoprinosine,Inosiplex,Delimmun,Methisoprinol,Imunovir,Isoviral,Aviral,Viruxan,36703-88-5,36703885,UNII-W1SO0V223F,UNIIW1SO0V223F,"NP 113",NPT-10381,NPT10381,W1SO0V223F,Isoprinosin
,Isoprinosina,Immunovir,"Inosine pranobex (BAN:JAN)","EINECS 253-162-1","EINECS 2531621",NTP,T3614}

> <pdid>

> <targets>
{IL-2}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135449284}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    2.6455    3.6988    0.0000 C   0  0
    1.3400    2.9600    0.0000 N   0  0
   -0.1900    2.9600    0.0000 C   0  0
   -0.1200    0.2700    0.0000 C   0  0
    0.7000   -0.8000    0.0000 C   0  0  1  0  0  0
    1.4800   -2.0400    0.0000 C   0  0
    2.9700   -2.0400    0.0000 C   0  0
    3.6800   -0.7900    0.0000 C   0  0
    2.9000    0.5000    0.0000 C   0  0
    1.4200    0.4600    0.0000 C   0  0  2  0  0  0
    0.6500    1.7000    0.0000 C   0  0  2  0  0  0
   -0.7800    1.6800    0.0000 C   0  0
   -1.4800    0.3900    0.0000 C   0  0
   -2.9600    0.3900    0.0000 C   0  0
   -3.6900   -0.8600    0.0000 C   0  0
   -2.8900   -2.1300    0.0000 C   0  0
   -3.6018   -3.4504    0.0000 O   0  0
   -1.4200   -2.1000    0.0000 C   0  0
   -0.6700   -0.8400    0.0000 C   0  0
   10.0800    2.0150    0.0000 O   0  0
   10.0800    0.5150    0.0000 C   0  0
    8.7800   -0.2350    0.0000 C   0  0
    8.7800   -1.7350    0.0000 O   0  0
    7.4800    0.5150    0.0000 C   0  0
    7.4800    2.0150    0.0000 O   0  0
    6.1807   -0.2346    0.0000 O   0  0
   11.3800   -0.2350    0.0000 C   0  0
   11.3800   -1.7350    0.0000 O   0  0
   12.6792    0.5146    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  5  1  0
 19 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19669

> <plate>
PLATE 010

> <well>
M13

> <supplier_cmpd_name>
Dextrorphan tartrate

> <ctcr_id>
6270

> <supplier_cmpd_id>
T4225

> <smiles>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4ccc(O)cc34.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS000069430,"Dextrorphan D-tartrate","Dextrorphan Dtartrate",SMR000058908,"(+)-3-HYDROXY-N-METHYLMORPHINAN D-TARTRATE","(+)3HYDROXYNMETHYLMORPHINAN DTARTRATE",Opera_ID_574,OperaID574,Opera-ID-574,"O
pera ID 574",MLS000758204,MLS001074077,MLS001401402,MLS002153369,SCHEMBL1320608,CHEMBL1426948,HMS2051K15,HMS2234D21,AKOS032428353,CCG-100804,CCG100804,NC000,T4225,SAM001247023,"Dextrorphan tartrate",C
PD000058908}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5388990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -1.2827   -8.2489    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 O   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19670

> <plate>
PLATE 010

> <well>
M14

> <supplier_cmpd_name>
Apilimod

> <ctcr_id>
12725

> <supplier_cmpd_id>
T2018

> <smiles>
c1(nc(cc(n1)N/N=C/c1cccc(c1)C)N1CCOCC1)OCCc1ncccc1

> <pd_targets>
{PIKFYVE,FES,FER,FRK,TYK2,IRAK4,SYK,CAMK1D}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","Tyrosine protein kinase Fer family","Tyrosine protein kinase Src family","
Tyrosine protein kinase JakA family","TKL protein kinase IRAK family","Tyrosine protein kinase Syk family","CAMK protein kinase CAMK1 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Lipid modifying kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","1-phosphatidylinositol-3-phosphate 5-
kinase family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","CAMK1 family","Non-receptor tyrosine kinases (nRTKs)","Interleukin-1 receptor-associated kinase (IRAK) family","Fer family","Src famil
y","Janus kinase (JakA) family","Syk family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","Immune System",Disease,"Metabolism of lipids","Nervous system development","Signaling by Receptor Tyrosine Kinases","Intracellular signaling 
by second messengers","Cytokine Signaling in Immune system","Innate Immune System","Infectious disease","Phospholipid metabolism","Axon guidance","Signaling by SCF-KIT","PIP3 activates AKT signaling",
"Interferon Signaling","Toll-like Receptor Cascades","Leishmania infection","PI Metabolism","Semaphorin interactions","PTEN Regulation","Interferon alpha/beta signaling","Toll Like Receptor 2 (TLR2) C
ascade","Leishmania parasite growth and survival","Synthesis of PIPs at the early endosome membrane","CRMPs in Sema3A signaling","Regulation of PTEN stability and activity","Regulation of IFNA signali
ng","Toll Like Receptor TLR6:TLR2 Cascade","Anti-inflammatory response favouring Leishmania parasite infection","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","FCGR3A-mediated IL10 synthesis"
}

> <broad_targets>
{IL12A}

> <broad_moa>
{"interleukin synthesis inhibitor"}

> <synonyms>
{Apilimod,"Apilimod free base",541550-19-0,541550190,STA-5326,STA5326,"541550-19-0 (free base)","541550190 (free base)","STA 5326",LAM002A,MLS006010315,GTPL9859,AOB5010,"LAM-002A (apilimod dimesylate)
","LAM002A (apilimod dimesylate)",BCP27874,ZINC11726230,SMR004128844,Q27279086,T2018}

> <pdid>
PD016725

> <targets>
{IL-12,IL-23,Interleukin Related,PIKfyve}

> <classes>
{Immunology/Inflammation,PI3K/Akt/mTOR}

> <pubchem_cids>
{66682520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   11.4962    0.0191    0.0000 H   0  3
    8.9962    0.0191    0.0000 Cl  0  5
    1.2996   -2.2502    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5985    0.0005    0.0000 C   0  0
    3.8976    0.7519    0.0000 C   0  0
    3.8974    2.2527    0.0000 N   0  0
    5.1090    3.1152    0.0000 C   0  0
    4.6423    4.5408    0.0000 C   0  0
    3.1423    4.5375    0.0000 C   0  0
    2.6820    3.1099    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8981   -2.2514    0.0000 C   0  0
    3.8974   -3.7514    0.0000 C   0  0
    5.1961   -4.5020    0.0000 C   0  0
    6.4955   -3.7526    0.0000 C   0  0
    6.4962   -2.2526    0.0000 C   0  0
    5.1975   -1.5020    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19671

> <plate>
PLATE 010

> <well>
M15

> <supplier_cmpd_name>
Procyclidine hydrochloride

> <ctcr_id>
3003

> <supplier_cmpd_id>
T4979

> <smiles>
[H+].[Cl-].OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3

> <pd_targets>
{CHRM1,HRH1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM2,CHRM4,CHRM3,PMP22,AMPC,BLM,MAPT,CHRM5,SIGMAR1,CYP2D6,TDP1,NFKB1,CYP3A4,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Ion channel","Ligand-gated ion channel","Ionotropic 
glutamate receptor","NMDA receptor","Histamine receptor","Unclassified protein",Enzyme,"Other cytosolic protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cyt
ochrome P450 2D6","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Histamine receptors","Other protein targets",Enzymes,"Sigma receptors","Cytochrome P450","CYP2 family: drug metabolisin
g subset","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Histamine receptors","Dev
elopmental Biology","DNA Repair","Neuronal System",Disease,Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infectious disease","Biolog
ical oxidations","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Potential therapeutics for
 SARS","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand exchange","Immune System","Cytokine Signaling in Immune system","Metabolism of lipids","
Nonhomologous End-Joining (NHEJ)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Interleukin-1 family signaling","Biosynthesis of DHA-d
erived SPMs","Leishmania parasite growth and survival","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","MAP3K8 (TPL2)-dependen
t MAPK1/3 activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Tricyclamol hydrochloride","(+-)-Procyclidine hydrochloride","(+)Procyclidine hydrochloride","(+ ) Procyclidine hydrochloride",CHEBI:8449,"1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochl
oride","1cyclohexyl1phenyl3pyrrolidin1ylpropan1ol hydrochloride",1cyclohexyl1phenyl3,SAM002564231,1500507,Prestw-844,CPD000058821,"PROCYCLIDINE HYDROCHLORIDE","Procyclidine hydrochloride"}

> <pdid>
PD009627

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{657394,207841}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
    9.0999    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19672

> <plate>
PLATE 010

> <well>
M16

> <supplier_cmpd_name>
L-Arginine

> <ctcr_id>
11360

> <supplier_cmpd_id>
T3S0364

> <smiles>
C(CC(C(=O)O)N)CN=C(N)N

> <pd_targets>
{KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ARGININ,DL-Arginine,DLArginine,7200-25-1,7200251,arginin,H-DL-Arg-OH,HDLArgOH,"2-amino-5-guanidinopentanoic acid","2amino5guanidinopentanoic acid",MFCD00063117,"2-amino-5-carbamimidamidopentanoic aci
d","2amino5carbamimidamidopentanoic acid",7004-12-8,7004128,UNII-FL26NTK3EP,UNIIFL26NTK3EP,D(-)-Arginine,D()Arginine,"DL-2-Amino-5-guanidinopentanoic acid","DL2Amino5guanidinopentanoic acid","DL-Argin
ine, free base","DLArginine, free base",FL26NTK,T3S0364,L-Arginine}

> <pdid>
PD050607

> <targets>
{IL-2}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{232}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19673

> <plate>
PLATE 010

> <well>
M17

> <supplier_cmpd_name>
D-Aspartic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T4885

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
   -7.1319   -2.6499    0.0000 C   0  0
   -8.3212   -3.5640    0.0000 O   0  0
   -7.3293   -1.1630    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 O   0  0
   -4.5628   -2.3141    0.0000 C   0  0  1  0  0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  1  0  0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 C   0  0
   -2.2326    1.5124    0.0000 C   0  0
   -3.2310   -3.4430    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11  6  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19674

> <plate>
PLATE 010

> <well>
M18

> <supplier_cmpd_name>
Bornyl acetate

> <ctcr_id>
12728

> <supplier_cmpd_id>
T1246

> <smiles>
C(=O)(C)O[C@H]1[C@]2(CC[C@@H](C1)C2(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(-)-Bornyl acetate","()Bornyl acetate","BORNYL ACETATE","(-)Bronyl acetate","()Bronyl acetate",5655-61-8,5655618,"L-bornyl acetate","Lbornyl acetate",UNII-24QAP1VCUX,UNII24QAP1VCUX,76-49-3,76493,"Bo
rneol, acetate","Bornyl acetic ether","2-Camphanol acetate","2Camphanol acetate",24QAP1VCUX,"Borneol, acetate, (1S,2R,4S)-(-)-","Borneol, acetate, (1S,2R,4S)()","2-Camphanyl acet","2Camphanyl acet",T1
246,"Bornyl acetate"}

> <pdid>
PD001120

> <targets>
{"IL receptor"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{93009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
   -0.7665   -1.9329    0.0000 N   0  0
   -0.7500   -0.4330    0.0000 C   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0662    0.3081    0.0000 C   0  0
   -3.3653   -0.4419    0.0000 O   0  0
   -2.0668    1.8081    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19675

> <plate>
PLATE 010

> <well>
M19

> <supplier_cmpd_name>
1-Aminocyclopropanecarboxylic acid

> <ctcr_id>
5460

> <supplier_cmpd_id>
T4752

> <smiles>
NC1(CC1)C(O)=O

> <pd_targets>
{BLM,PMP22,KDM4E,LMNA,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TSHR,FFP,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Ion channel","Membrane receptor",Eraser,"Ligand-gated ion channel","Family A G protein-coupled receptor",Transferase,"Lys
ine demethylase","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Jumonji domain-containing","NMDA receptor","Glycohormone receptor","Monoa
mine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Developmental Biology","Cell Cycle",Disease,"Signal Transduction","DNA Double-Strand Break Repair","Nervous system development",Mitotic,"Infectious disease","Signaling by GPCR","Homolog
y Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Leishmania infection","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Anti
-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-
inflammatory cytokines production","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"1-Aminocyclopropanecarboxylic acid","1Aminocyclopropanecarboxylic acid","1-Aminocyclopropane-1-carboxylic acid","1Aminocyclopropane1carboxylic acid",22059-21-8,22059218,"Cyclopropanecarboxylic acid,
 1-amino-","Cyclopropanecarboxylic acid, 1amino","1-Amino-1-cyclopropanecarboxylic acid","1Amino1cyclopropanecarboxylic acid","alpha-Aminocyclopropanecarboxylic acid","alphaAminocyclopropanecarboxylic
 acid",MFCD00009944,alpha-Aminocyclopropa,alphaAminocyclopropa,T4752,1502130,"AMINOCYCLOPROPANECARBOXYLIC ACID"}

> <pdid>
PD001372

> <targets>
{}

> <classes>
{"NMDA partial agonist (gly)"}

> <pubchem_cids>
{535,6971063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 N   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 N   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 N   0  0
   -1.2744   -9.7493    0.0000 C   0  0
    0.0284  -10.4928    0.0000 C   0  0
    1.3237   -9.7362    0.0000 O   0  0
    1.3161   -8.2362    0.0000 C   0  0
    0.0133   -7.4928    0.0000 C   0  0
   -6.4780   -8.2700    0.0000 O   0  0
   -6.4706   -9.7708    0.0000 C   0  0
   -7.7662  -10.5284    0.0000 C   0  0
   -7.7589  -12.0292    0.0000 C   0  0
   -9.0527  -12.7883    0.0000 C   0  0
   -9.0423  -14.2882    0.0000 C   0  0
   -7.7381  -15.0292    0.0000 C   0  0
   -6.4443  -14.2702    0.0000 C   0  0
   -6.4547  -12.7703    0.0000 N   0  0
    6.3987   -5.2646    0.0000 C   0  0
    6.3987   -6.7646    0.0000 S   0  0
    5.0994   -7.5142    0.0000 O   0  0
    7.6980   -7.5142    0.0000 O   0  0
    6.3987   -8.2646    0.0000 O   0  0
   11.4987   -5.2646    0.0000 C   0  0
   11.4987   -6.7646    0.0000 S   0  0
   10.1994   -7.5142    0.0000 O   0  0
   12.7980   -7.5142    0.0000 O   0  0
   11.4987   -8.2646    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 37 38  1  0
 38 39  2  0
 38 40  2  0
 38 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19676

> <plate>
PLATE 010

> <well>
M20

> <supplier_cmpd_name>
Apilimod mesylate

> <ctcr_id>
12729

> <supplier_cmpd_id>
T3533

> <smiles>
Cc1cccc(c1)/C=N/Nc1nc(nc(c1)N1CCOCC1)OCCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL12A}

> <broad_moa>
{"interleukin synthesis inhibitor"}

> <synonyms>
{"Apilimod mesylate",870087-36-8,870087368,"870087-36-8 (mesylate)","870087368 (mesylate)","STA 5326 mesylate",AOB5679,BCP15711,Q27262070,T3533}

> <pdid>
PD016725

> <targets>
{IL-12,IL-23}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{91885471}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 61  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 C   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   18.0831   -3.7516    0.0000 C   0  0
   19.3834   -3.0039    0.0000 C   0  0
   19.3856   -1.5031    0.0000 C   0  0
   20.6859   -0.7553    0.0000 O   0  0
   18.0874   -0.7500    0.0000 C   0  0
   18.0873    0.7500    0.0000 C   0  0
   16.7883    1.5000    0.0000 C   0  0
   15.4893    0.7500    0.0000 C   0  0
   14.1902    1.5000    0.0000 O   0  0
   15.4893   -0.7500    0.0000 C   0  0
   16.7883   -1.5000    0.0000 C   0  0
   20.6816   -3.7570    0.0000 N   0  0
   20.6817   -5.2570    0.0000 C   0  0
   21.9807   -6.0070    0.0000 C   0  0
   23.2798   -5.2571    0.0000 C   0  0
   23.2798   -3.7571    0.0000 C   0  0
   21.9808   -3.0070    0.0000 C   0  0
   24.5811   -6.0048    0.0000 C   0  0
   25.8798   -5.2526    0.0000 C   0  0
   27.1814   -5.9981    0.0000 C   0  0
   28.4779   -5.2436    0.0000 C   0  0
   28.4727   -3.7436    0.0000 C   0  0
   27.1711   -2.9981    0.0000 C   0  0
   25.8747   -3.7526    0.0000 C   0  0
   34.8779   -0.3783    0.0000 O   0  0
   34.8779   -1.8783    0.0000 C   0  0
   33.5779   -2.6283    0.0000 C   0  0
   33.5779   -4.1283    0.0000 O   0  0
   32.2779   -1.8783    0.0000 C   0  0
   32.2779   -0.3783    0.0000 O   0  0
   30.9786   -2.6279    0.0000 O   0  0
   36.1779   -2.6283    0.0000 C   0  0
   36.1779   -4.1283    0.0000 O   0  0
   37.4771   -1.8788    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 50 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19677

> <plate>
PLATE 010

> <well>
M21

> <supplier_cmpd_name>
Ifenprodil Tartrate

> <ctcr_id>
6541

> <supplier_cmpd_id>
T1186

> <smiles>
CC(C(O)c1ccc(O)cc1)N2CCC(CC2)Cc3ccccc3.CC(C(O)c4ccc(O)cc4)N5CCC(CC5)Cc6ccccc6.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ifenprodil tartrate","IFENPRODIL HEMITARTRATE",23210-58-4,23210584,"Ifenprodil tartrate salt","Ifenprodil (+)-tartrate salt","Ifenprodil (+)tartrate salt",CHEMBL1372983,HMS3262E03,HMS3266K10,HMS3652
G12,Tox21_500661,Tox21500661,Tox21-500661,"Tox21 500661",AKOS025311454,CCG-221965,CCG221965,LP00661,NCGC00016156-02,NCGC0001615602,NCGC000,S4091,"Ifenprodil Tartrate"}

> <pdid>

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11957579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 S   0  3
   -9.0983    0.7368    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   15.4824   -4.8881    0.0000 C   0  0
   14.1834   -4.1381    0.0000 C   0  0
   14.1834   -2.6381    0.0000 C   0  0
   12.8843   -1.8881    0.0000 C   0  0
   11.5853   -2.6381    0.0000 C   0  0
   11.5853   -4.1381    0.0000 C   0  0
   12.8843   -4.8881    0.0000 C   0  0
   10.2855   -1.8877    0.0000 S   0  0
    8.9867   -2.6381    0.0000 O   0  5
   10.2846   -0.3877    0.0000 O   0  0
    8.9861   -1.1384    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 12 21  1  0
 21 22  2  0
 22  9  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  CHG  2  18   1  31  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19678

> <plate>
PLATE 010

> <well>
M22

> <supplier_cmpd_name>
Suplatast tosilate

> <ctcr_id>
2108

> <supplier_cmpd_id>
T0117

> <smiles>
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)[S]([O-])(=O)=O

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"histamine release inhibitor","immunoglobulin inhibitor"}

> <synonyms>
{MFCD00867604,DSSTox_CID_25003,DSSToxCID25003,DSSTox-CID-25003,"DSSTox CID 25003","Suplatast Tosilate","Suplatast tosylate",94055-76-2,94055762,IPD-1151T,IPD1151T,"Suplatast (Tosilate)","Ipd 1151T","9
4055-76-2 (tosylate)","94055762 (tosylate)",DSSTox_RID_80646,DSSToxRID80646,DSSTox-RID-80646,"DSSTox RID 80646",DSSTox_GSID_45003,DSSToxGSID45003,DSSTox-GSID-45003,"DSSTox GSID 45003",Suplatasttosilat
e,"Suplatast tosilate (INN)",S,T0117,S2015,"Suplatast tosilate","Suplatast Tosylate"}

> <pdid>
PD014303

> <targets>
{Others,Interleukin Related}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{71773}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   11.8986   -0.0536    0.0000 C   0  0
   12.5160   -1.4206    0.0000 C   0  0
   14.0087   -1.5689    0.0000 O   0  0
   11.6400   -2.6392    0.0000 N   0  0
   10.1491   -2.4911    0.0000 C   0  0
    9.1495   -3.6095    0.0000 N   0  0
    7.7958   -2.9934    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2982    3.7531    0.0000 N   0  0
   -1.2961    5.2531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    7.9283   -1.5120    0.0000 C   0  0
    9.3944   -1.1948    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 18  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 12 30  2  0
 30  8  1  0
  7 31  2  0
 31 32  1  0
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19679

> <plate>
PLATE 010

> <well>
N3

> <supplier_cmpd_name>
HA15

> <ctcr_id>
11803

> <supplier_cmpd_id>
T6855

> <smiles>
CC(=O)Nc1nc(c2cccc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)c2)cs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA15,1609402-14-3,1609402143,HA-15,"HA-15 free base","HA15 free base","HA15 pound>>HA 15",SCHEMBL15688799,CHEBI:132781,BCP28914,EX-A1906,EXA1906,NSC782989,s8299,AKOS032945048,ZINC149643172,CCG-269419
,CCG269419,CS-5825,CS5825,NSC-782989,"HA15, >=98 (HPLC)",AK685666,BS-15499,BS15499,HY-100437,HY100437,J3.606.144H,Q272256,T6855}

> <pdid>
PD063646

> <targets>
{GRP78,HSPA5,BiP}

> <classes>
{"Cytoskeletal Signaling",Endocrinology/Hormones,Others,Metabolism}

> <pubchem_cids>
{73890923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 20 24  1  0
 24  3  1  0
 24 15  2  0
 18 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19680

> <plate>
PLATE 010

> <well>
N4

> <supplier_cmpd_name>
Gatifloxacin

> <ctcr_id>
1610

> <supplier_cmpd_id>
T1293

> <smiles>
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,PARC,ALDH1A1,KDM4E,TDP1,ALOX15,CLK4,PRKD3,HPGD,SKA,CLK2,PARE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Isomerase,Eraser,Hydrolase,Kinase,Protease,"Lysine demethylase","Protein Kinase","Cysteine protease","Jumonji domain-containing","CMGC protein kinase grou
p","Cysteine protease CA clan","CAMK protein kinase group","CMGC protein kinase CLK family","Cysteine protease C1A family","CAMK protein kinase PKD family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmod
ulin-dependent protein kinases","Prostaglandin synthases","CLK family","Protein kinase D (PKD) family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of amino acids and derivatives","Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Branched-chain amino acid catabolism","Phase I - F
unctionalization of compounds","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived
 SPMs","Sphingolipid de novo biosynthesis","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{STL048947,AKOS005702286,Gatifloxacin,112811-59-3,112811593,Tequin,Zymar,Gatiflo,AM-1155,AM1155,Zymaxid,"AM 1155","CG 5501",BMS-206584,BMS206584,"gatifloxacin anhydrous",GTFX,"Gatifloxacin hydrate",CH
EMBL31,PD-135432,PD135432,CHEBI:5280,Gatilox,Gatiquin,Gatispan,160738-57-8,160738578,Gait,T1293,SAM002589955,1504272,Prestw-1265,CPD000043336,GATIFLOXACIN}

> <pdid>
PD001202

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4872633,5379}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 75 80  0  0  0  0            999 V2000
   47.0353   -0.8164    0.0000 O   0  0
    6.4888   -0.7587    0.0000 C   0  0
    7.7890   -1.5067    0.0000 C   0  0
    9.0868   -0.7546    0.0000 C   0  0
   10.3870   -1.5026    0.0000 C   0  0
   11.6872   -0.7528    0.0000 O   0  0
   12.9870   -1.5031    0.0000 C   0  0
   14.2871   -0.7533    0.0000 C   0  0
   15.5870   -1.5035    0.0000 C   0  0
   16.8871   -0.7538    0.0000 S   0  0
   18.1863   -1.5036    0.0000 O   0  0
   16.8874    0.7462    0.0000 O   0  0
   18.1862   -0.0038    0.0000 C   0  0
   10.3894   -3.0026    0.0000 C   0  0
    9.0915   -3.7546    0.0000 C   0  0
    9.0939   -5.2546    0.0000 C   0  0
    7.7912   -3.0067    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1251    4.3735    0.0000 O   0  0
   -5.6608    1.8315    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
   32.8371   -0.7587    0.0000 C   0  0
   34.1373   -1.5067    0.0000 C   0  0
   35.4351   -0.7546    0.0000 C   0  0
   36.7353   -1.5026    0.0000 C   0  0
   38.0355   -0.7528    0.0000 O   0  0
   39.3353   -1.5031    0.0000 C   0  0
   40.6355   -0.7533    0.0000 C   0  0
   41.9353   -1.5035    0.0000 C   0  0
   43.2354   -0.7538    0.0000 S   0  0
   44.5346   -1.5036    0.0000 O   0  0
   43.2357    0.7462    0.0000 O   0  0
   44.5345   -0.0038    0.0000 C   0  0
   36.7377   -3.0026    0.0000 C   0  0
   35.4398   -3.7546    0.0000 C   0  0
   35.4422   -5.2546    0.0000 C   0  0
   34.1395   -3.0067    0.0000 C   0  0
   32.8398   -3.7571    0.0000 C   0  0
   32.8398   -5.2571    0.0000 C   0  0
   31.5407   -6.0070    0.0000 C   0  0
   30.2417   -5.2570    0.0000 C   0  0
   30.2416   -3.7570    0.0000 C   0  0
   28.9434   -3.0039    0.0000 C   0  0
   28.9456   -1.5031    0.0000 O   0  0
   27.6474   -0.7500    0.0000 C   0  0
   27.6473    0.7500    0.0000 C   0  0
   26.3483    1.5000    0.0000 C   0  0
   25.0493    0.7500    0.0000 C   0  0
   23.6235    1.2135    0.0000 C   0  0
   23.1578    2.6376    0.0000 C   0  0
   21.6894    2.9478    0.0000 C   0  0
   21.2232    4.3735    0.0000 O   0  0
   20.6875    1.8315    0.0000 O   0  0
   22.7419    0.0000    0.0000 C   0  0
   23.6235   -1.2135    0.0000 O   0  0
   25.0493   -0.7500    0.0000 C   0  0
   26.3483   -1.5000    0.0000 C   0  0
   31.5408   -3.0070    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 28  1  0
 36 37  2  0
 37 25  1  0
 22 38  2  0
 38 18  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 42 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 40  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  1  0
 72 73  1  0
 73 65  1  0
 73 74  2  0
 74 62  1  0
 59 75  2  0
 75 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19681

> <plate>
PLATE 010

> <well>
N5

> <supplier_cmpd_name>
TAK875

> <ctcr_id>
4425

> <supplier_cmpd_id>
T2351

> <smiles>
O.Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4C(CC(=O)O)COc4c3)c2.Cc5cc(OCCCS(=O)(=O)C)cc(C)c5c6cccc(COc7ccc8C(CC(=O)O)COc8c7)c6

> <pd_targets>
{FFAR1,SLCO1B3,ABCC2,SLCO1B1,SLC10A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute c
arriers","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transp
orters","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Free fatty acid receptors","SLCO family of organic anion transport
ing polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{Metabolism,Disease,"Integration of energy metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Regulation of insulin secretion","Metabolism of steroids","ABC transporter diso
rders","Free fatty acids regulate insulin secretion","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Recycling of bil
e acids and salts"}

> <broad_targets>
{FFAR1}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{AK87,HMS3651J09,DA-45543,DA45543,FT-0772638,FT0772638,T2351,S2637,TAK875,TAK-875}

> <pdid>
PD012943

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{76516068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  2  0
 23 12  1  0
 23 17  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19682

> <plate>
PLATE 010

> <well>
N6

> <supplier_cmpd_name>
Marbofloxacin

> <ctcr_id>
3158

> <supplier_cmpd_id>
T3117

> <smiles>
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4N(C)COc2c34)C(O)=O

> <pd_targets>
{KDM4E,SKA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Marbofloxacin,115550-35-1,115550351,Zeniquin,Marbocyl,UNII-8X09WU898T,UNII8X09WU898T,8X09WU898T,MFCD00864820,NCGC00166310-01,NCGC0016631001,DSSTox_CID_26600,DSSToxCID26600,DSSTox-CID-26600,"DSSTox CI
D 26600",DSSTox_RID_81755,DSSToxRID81755,DSSTox-RID-81755,"DSSTox RID 81755",DSSTox_GSID_46600,DSSToxGSID46600,DSSTox-GSID-46600,"DSSTox GSID 46600","Marbofloxacine (INN-French)","Marbofloxacine (INNF
rench)","Marbofloxacinum (INN-Latin)","Marbofloxacinum (INNLatin)","Marbofloxacino (INN-Spanish)","Marbofloxacino (INNSpanish)",CAS-11,CAS11,T3117,S1464}

> <pdid>
PD000127

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1616426,60651}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
   -9.0960    5.2436    0.0000 C   0  0
  -12.9926    6.0001    0.0000 S   0  0
  -14.2933    5.2529    0.0000 O   0  0
  -12.9898    7.5001    0.0000 O   0  0
  -14.2901    6.7527    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 12 31  1  0
 31 32  1  0
 32  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19683

> <plate>
PLATE 010

> <well>
N7

> <supplier_cmpd_name>
GSK1292263

> <ctcr_id>
3201

> <supplier_cmpd_id>
T2701

> <smiles>
CC(C)c1noc(n1)N2CCC(COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C)CC2

> <pd_targets>
{GPR119}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GRPR}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{GSK1292263,1032823-75-8,1032823758,GSK-1292263,"GSK 1292263",GSK-1292263A,GSK1292263A,UNII-R1J57STA6O,UNIIR1J57STA6O,R1J57STA6O,GSK-263A,GSK263A,"1032823-75-8 (free base)","1032823758 (free base)",cc
-482,cc482,MLS006011146,SCHEMBL387238,CHEMBL3187503,EX-A042,EXA042,HMS3655D04,AMY24151,BCP02375,ABP000218,BDBM5046364,T2701,S2149}

> <pdid>
PD010849

> <targets>
{GPR,GPR119}

> <classes>
{Endocrinology & Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{24996872}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9332   -9.4862    0.0000 C   0  0
   -5.5417  -10.8581    0.0000 N   0  0
   -7.0331  -11.0180    0.0000 C   0  0
   -4.6579  -12.0701    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 O   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
 13 30  1  0
 30  9  1  0
 30 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19684

> <plate>
PLATE 010

> <well>
N8

> <supplier_cmpd_name>
Topotecan hydrochloride

> <ctcr_id>
6110

> <supplier_cmpd_id>
T1174

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <pd_targets>
{CASP7,HIF1A,HBB,CASP1,LEF,LMNA,BRCA1,RORC,KEAP1,NFE2L2,TOP1,MAPT,GLF,KMT2A,MEN1,IMPA1,RMLC,LANA1,SLC22A2,SLC47A2,TOP2A,TOP2B,EPAS1,CYP3A4,SLC47A1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Protease,"Nuclear receptor",Isomerase,Read
er,Hydrolase,"Electrochemical transporter","Cytochrome P450","Cysteine protease","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Cytochrome 
P450 family 3","Cysteine protease CD clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug
 and toxin extrusion transporters","Cytochrome P450 family 3A","Cysteine protease C14 family","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4
"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Nuclear hormone receptors","DNA topoisomerases","Chromatin modifying enzymes","Inositol phosphate turnover","SLC superfamily of solute car
riers","Cytochrome P450","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Inositol monophosphatase","SLC22 family of organic cation and a
nion transporters","SLC47 family of multidrug and toxin extrusion transporters","CYP3 family","C14: Caspase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Programmed Cell Death","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)",Disease,"Cell Cycle","DNA Repair","Metabolism of proteins","Neuronal System",Metabol
ism,"Transport of small molecules",Apoptosis,"Cellular responses to stress","Innate Immune System","RNA Polymerase II Transcription","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","Post
-translational protein modification","Transmission across Chemical Synapses","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Intrinsic Pathway for Apopto
sis","Cellular response to hypoxia","Neutrophil degranulation","Generic Transcription Pathway","Uptake and actions of bacterial toxins","M Phase","Homology Directed Repair",SUMOylation,"Neurotransmitt
er receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Uptake and func
tion of anthrax toxins","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate 
target proteins","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX1","Organic cation/anion/zwitterion transport","Biosynthesis of DHA-derived SPMs","Cytochrome
 c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",
"SUMOylation of DNA replication proteins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Organic cation transport","Bio
synthesis of maresins","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Homologous DN
A Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pair
ing and strand exchange"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW119,"Topocecan free base",9-Dimethylaminomethyl-10-hydroxycamptothecin,9Dimethylaminomethyl10hydroxycamptothecin,topotecan,123948-87-8,123948878,Hycamtin,"Topotecan lactone",Hycamptamine,Topotec
ane,Topotecanum,"Topotecane (INN-French)","Topotecane (INNFrench)","Topotecanum (INN-Latin)","Topotecanum (INNLatin)",(S)-Topotecan,(S)Topotecan,UNII-7M7YKX2N15,UNII7M7YKX2N15,CHEMBL8,T1174,Prestw-119
6,"Topotecan hydrochloride",Topotecan}

> <pdid>
PD003417

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60700}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.8568    4.2308    0.0000 C   0  0
   -7.8496    3.1193    0.0000 S   0  0
   -8.7276    6.8977    0.0000 C   0  0
  -10.2209    7.0477    0.0000 O   0  0
  -10.8385    8.4155    0.0000 C   0  0
  -12.3308    8.5676    0.0000 C   0  0
  -12.9453    9.9360    0.0000 C   0  0
  -12.0676   11.1523    0.0000 C   0  0
  -10.5753   11.0003    0.0000 C   0  0
   -9.9608    9.6320    0.0000 C   0  0
  -12.6824   12.5214    0.0000 N   0  0
  -14.1412   12.8109    0.0000 C   0  0
  -14.3004   14.3024    0.0000 N   0  0
  -12.9311   14.9148    0.0000 N   0  0
  -11.9256   13.8017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19685

> <plate>
PLATE 010

> <well>
N9

> <supplier_cmpd_name>
MBX2982

> <ctcr_id>
11726

> <supplier_cmpd_id>
T1793

> <smiles>
CCc1cnc(nc1)N1CCC(CC1)c1nc(cs1)COc1ccc(cc1)n1cnnn1

> <pd_targets>
{GPR119}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{MBX-2982,MBX2982,1037792-44-1,1037792441,"MBX 2982",UNII-B5TRY67L51,UNIIB5TRY67L51,B5TRY67L51,CHEMBL3260505,cc-550,cc550,C22H24N8OS,SCHEMBL1118326,GTPL10166,DTXSID20146055,HMS3747K07,AMY39989,AOB8778
8,BCP04581,EX-A1003,EXA1003,4756AF,BDBM50013909,MFCD22628771,ZINC73069252,AKOS025405273,BCP90000,T1793}

> <pdid>
PD012603

> <targets>
{GPR119}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25025505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 49  0  0  1  0            999 V2000
   16.4060   -2.8271    0.0000 O   0  0
   13.9060   -2.8271    0.0000 O   0  0
   11.4060   -2.8271    0.0000 O   0  0
    8.9060   -2.8271    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0  1  0  0  0
   -1.6934    7.9974    0.0000 O   0  0
   -1.4104    5.3957    0.0000 C   0  0
   -2.8925    5.1650    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    6.4060   -2.8271    0.0000 H   0  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 22 38  1  0
 38 39  2  0
 39  7  1  0
 39 19  1  0
 14 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 13  1  0
M  CHG  2   4  -1  48   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19686

> <plate>
PLATE 010

> <well>
N10

> <supplier_cmpd_name>
Irinotecan hydrochloride trihydrate

> <ctcr_id>
1738

> <supplier_cmpd_id>
T0486

> <smiles>
O.O.O.[Cl-].CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4.[H+]

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW149,"IRINOTECAN HYDROCHLORIDE Trihydrate",136572-09-3,136572093,"Irinotecan Hcl Trihydrate",Camptosar,Campto,"CPT 11",Onivyde,UNII-042LAQ1IIS,UNII042LAQ1IIS,"CPT-11 Trihydrate","CPT11 Trihydrate
","Irinotecan (hydrochloride trihydrate)",CPT-11,CPT11,042LAQ1IIS,"Irinotecan hydrochloride hydrate",I,S2217,Prestw-1494,"Irinotecan HCl Trihydrate","Irinotecan hydrochloride trihydrate"}

> <pdid>
PD009733

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60837,46911859}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   10.3908   -7.5001    0.0000 O   0  0
   10.3929   -6.0001    0.0000 C   0  0
   11.6932   -5.2523    0.0000 O   0  0
    9.0947   -5.2471    0.0000 C   0  0
    9.0967   -3.7463    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -3.3030   -3.1008    0.0000 C   0  0
   -1.0340   -4.4111    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    9.0975   -0.7432    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 12  1  0
 23 17  2  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19687

> <plate>
PLATE 010

> <well>
N11

> <supplier_cmpd_name>
GPR120 receptor agonist

> <ctcr_id>
12730

> <supplier_cmpd_id>
T4312

> <smiles>
O=C(O)CCc3ccc(OCc1cc(Cl)cc2CC(C)(C)Oc12)c(C)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GPR120 Agonist 2",1234844-11-1,1234844111,MDK-4111,MDK4111,VC-4111,VC4111,SCHEMBL2439273,BCP32553,HY-111353,HY111353,CS-0039487,CS0039487,"MDK-4111; MDK 4111; MDK4111;GPR120 receptor agonist","MDK41
11; MDK 4111; MDK4111;GPR120 receptor agonist",T4312,"GPR120 receptor agonist"}

> <pdid>
PD086859

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{46700745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19688

> <plate>
PLATE 010

> <well>
N12

> <supplier_cmpd_name>
Pefloxacin Mesylate Dihydrate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
   15.0356    1.3354    0.0000 C   0  0
   14.7321   -0.1336    0.0000 C   0  0
   15.8528   -1.1306    0.0000 C   0  0
   13.3077   -0.6064    0.0000 O   0  0
   13.0040   -2.0761    0.0000 C   0  0
   14.1247   -3.0731    0.0000 O   0  0
   11.5796   -2.5489    0.0000 C   0  0
   11.2759   -4.0187    0.0000 C   0  0
    9.8515   -4.4915    0.0000 C   0  0
    9.5478   -5.9613    0.0000 C   0  0
    8.1234   -6.4341    0.0000 C   0  0
    7.0011   -5.4376    0.0000 C   0  0
    5.5792   -5.9096    0.0000 C   0  0  1  0  0  0
    4.3516   -5.0476    0.0000 C   0  0  1  0  0  0
    4.3275   -3.5478    0.0000 O   0  0
    3.1525   -5.9487    0.0000 C   0  0
    3.6389   -7.3677    0.0000 C   0  0  1  0  0  0
    2.7842   -8.6004    0.0000 O   0  0
    5.1256   -7.3260    0.0000 C   0  0  2  0  0  0
    6.0248   -8.5277    0.0000 C   0  0
    5.4345   -9.9076    0.0000 C   0  0
    6.3337  -11.1092    0.0000 C   0  0  1  0  0  0
    7.8231  -10.9310    0.0000 O   0  0
    5.7435  -12.4891    0.0000 C   0  0
    6.6426  -13.6908    0.0000 C   0  0
    6.0524  -15.0707    0.0000 C   0  0
    6.9493  -16.2730    0.0000 C   0  0
    6.3566  -17.6509    0.0000 C   0  0
    4.8669  -17.8266    0.0000 C   0  0
    3.9700  -16.6243    0.0000 C   0  0
    4.5627  -15.2463    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19689

> <plate>
PLATE 010

> <well>
N13

> <supplier_cmpd_name>
Latanoprost

> <ctcr_id>
1091

> <supplier_cmpd_id>
T2528

> <smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2

> <pd_targets>
{PTGFR,MAPT,MAPK1,KMT2A,MEN1,KDM4E,ABCB11,PTGER1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator",Transporter,"Family A G protein-coupled receptor",Kinase,Reader,Eraser,"Primary active transporter","Small molecule recepto
r (family A GPCR)","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","ABCB s
ubfamily","Prostanoid receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporter family","Prostanoid receptors","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","GPCR ligand binding","Neu
rotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynapt
ic events","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Eicosanoid ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma me
mbrane","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydr
oxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGFR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{130209-82-4,130209824,"130209 82 4",Xalatan,PhXA41,PHXA-41,PHXA41,"PHXA 41","PhXA 41",XA41,UNII-6Z5B6HVF6O,UNII6Z5B6HVF6O,"UNII 6Z5B6HVF6O","Latanoprost, ethanol solution",6Z5B6HVF6O,CHEBI:6384,MFCD0
0216074,XA-41,"XA 41",T-2345,T2345,"T 2345",Catioprost,SMR000466354,"Xalatan (TN)","latanoprost (isopropyl ester)",latanoprostum,T2528,SAM001246671,Latanoprost,CPD000466354}

> <pdid>
PD002939

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5937   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5983    3.0008    0.0000 C   0  0
   -3.8989    3.7481    0.0000 N   0  0
   -1.2134    2.9359    0.0000 C   0  0
   -1.9648    4.2341    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19690

> <plate>
PLATE 010

> <well>
N14

> <supplier_cmpd_name>
Pazufloxacin Mesylate

> <ctcr_id>
2822

> <supplier_cmpd_id>
T1620

> <smiles>
C[C@H]1COc2c3N1C=C(C(O)=O)C(=O)c3cc(F)c2C4(N)CC4

> <pd_targets>
{SKA,ALD,KDM4E,KMT2A,TOP2A,TOP2B,GYRA,GYRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Eraser,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{Pazufloxacin,127045-41-4,127045414,T-3761,T3761,UNII-4CZ1R38NDI,UNII4CZ1R38NDI,4CZ1R38NDI,NCGC00167534-01,NCGC0016753401,DSSTox_CID_26697,DSSToxCID26697,DSSTox-CID-26697,"DSSTox CID 26697",DSSTox_RID
_81831,DSSToxRID81831,DSSTox-RID-81831,"DSSTox RID 81831",DSSTox_GSID_46697,DSSToxGSID46697,DSSTox-GSID-46697,"DSSTox GSID 46697","Pazufloxacin (INN)",SMR000466380,"CCRIS 7312",CAS-127045-41-4,CAS1270
45414,"T 3761",127046-18-8,127046188,PZFX,"Pazufloxacin (JAN/INN)",S,T1620,SAM001246742,"Pazufloxacin Mesylate",CPD000466380}

> <pdid>
PD002924

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{40466872,65957}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3927   -6.0004    0.0000 C   0  0
   11.6907   -5.2486    0.0000 O   0  0
   10.3953   -7.5004    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19691

> <plate>
PLATE 010

> <well>
N15

> <supplier_cmpd_name>
TUG-891

> <ctcr_id>
12731

> <supplier_cmpd_id>
T3433

> <smiles>
c1(c(ccc(c1)F)c1ccc(cc1)C)COc1ccc(cc1)CCC(=O)O

> <pd_targets>
{FFAR4,FFAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Integration of energy metabolism","GPCR ligand binding","Regulation of insulin secretion","Class A/1 (Rhodopsin-like receptors)","Free fatty acid
s regulate insulin secretion","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion"}

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{UG89,TUG-891,TUG891,"TUG 891",1374516-07-0,1374516070,"3-(4-((5-fluoro-2-(4-methylphenyl)phenyl)methoxy)phenyl)propanoic acid","3(4((5fluoro2(4methylphenyl)phenyl)methoxy)phenyl)propanoic acid",CHEMB
L2058533,"3-(4-((4-fluoro-4'-methylbiphenyl-2-yl)methoxy)phenyl)propanoic acid","3(4((4fluoro4'methylbiphenyl2yl)methoxy)phenyl)propanoic acid",4-((4-Fluoro-4'-methyl(1,4((4Fluoro4'methyl(1,1'-bipheny
l)-2-yl)methoxy,1'biphenyl)2yl)methoxy,T3433}

> <pdid>
PD016454

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{57522038}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   12.2002   -0.3280    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9523    1.9974    0.0000 C   0  0  2  0  0  0
    6.4523    1.9998    0.0000 C   0  0
    7.2002    3.3000    0.0000 C   0  0
    6.4482    4.5979    0.0000 C   0  0
    4.9482    4.5955    0.0000 N   0  0
    4.2002    3.2953    0.0000 C   0  0  2  0  0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
    9.7002   -0.3280    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 23 27  1  0
 27  4  1  0
 27 18  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19692

> <plate>
PLATE 010

> <well>
N16

> <supplier_cmpd_name>
Moxifloxacin hydrochloride

> <ctcr_id>
1913

> <supplier_cmpd_id>
T0331

> <smiles>
[Cl-].COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O.[H+]

> <pd_targets>
{SKA,GYRA,GYRB,PARC,KCNH2,SCN5A,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Isomerase,"Voltage-gated ion channel","Potassium channels","Voltage-gated sodium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","DNA topoisomerases","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Developmental Biology","Cell Cycle","Cardiac conduction","Nervous system development",Mitotic,"Phase 3 - rapid repolarisation","Axon guidance","Mitotic G1 phase and G1/S transit
ion","L1CAM interactions","G0 and Early G1","Interaction between L1 and Ankyrins","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{AC-1275,BCP9000963,"Moxifloxacin hydrochloride",186826-86-8,"Moxifloxacin HCl",Avelox,Avalox,Vigamox,"Moxifloxacin (Hydrochloride)","BAY 12-8039",Izilox,UNII-C53598599T,Bay-12-8039,CHEBI:7008,Moxeza,
MFCD00949117,C53598599T,DSSTox_CID_25921,DSSTox_RID_81224,DSSTox_GSID_45921,"Moxifloxacine hydrochloride","186826-86-8 (HCl); 354812-41-2 (free base)",Octegra,Actira,"Vigamox (TN)","Avelox (TN)",MFLX,
CAS-186826-86-8,Moxivig,Vegamox,"BAY12-8039 HCl","Moxifloxacin, HCl",NCGC00095130-01,BAY12-8039,"Moxifloxacin hydrochloride (USAN:USP)","AVELOX IN SODIUM CHLORIDE 0.8 IN PLASTIC CONTAINER",CPD00046918
5,cc-97,C21H25ClFN3O4,SCHEMBL37285,MLS001401368,CHEMBL1200735,DTXSID4045921,ACT02692,AMY25227,BCP03623,Tox21_111439,AL-15469A,CM0156,"Moxifloxacin hydrochloride (JAN/USP)",AKOS015920132,AKOS016015225,
CCG-100924,CS-1063,KS-1181,NC00174,NCGC00271749-02,AT-15459,HY-66011,O381,SMR000469185,BCP0726000173,AB0016427,"Moxifloxacin hydrochloride, >=98 (HPLC)",M2479,S1465,SW197554-3,D00874,S-3681,826M868,Q2
7107395,"186826-86-8  151096-09-2(base)","Moxifloxacin hydrochloride, VETRANAL(TM), analytical standard","Moxifloxacin hydrochloride, European Pharmacopoeia (EP) Reference Standard",SAM001246654}

> <pdid>
PD010166

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101526}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7543    0.0000 N   0  0
    5.1978   -1.5065    0.0000 C   0  0
    5.1953   -3.0065    0.0000 O   0  0
    6.4990   -0.7587    0.0000 C   0  0
    7.7977   -1.5108    0.0000 N   0  0
    9.0990   -0.7630    0.0000 C   0  0
    9.1015    0.7370    0.0000 O   0  0
   10.3977   -1.5152    0.0000 C   0  0
   11.6994   -0.7696    0.0000 C   0  0
   12.9959   -1.5240    0.0000 C   0  0
   12.9908   -3.0240    0.0000 C   0  0
   11.6892   -3.7696    0.0000 C   0  0
   10.3927   -3.0152    0.0000 C   0  0
   14.2974   -0.7784    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19693

> <plate>
PLATE 010

> <well>
N17

> <supplier_cmpd_name>
JNJ-63533054

> <ctcr_id>
12732

> <supplier_cmpd_id>
T3119

> <smiles>
C[C@@H](c1ccccc1)NC(=O)CNC(=O)c1cc(ccc1)Cl

> <pd_targets>
{GPR139,RORC,ATM}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear hormone receptor sub
family 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans",Atypical,"Class A Orphans","Pho
sphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Transcriptional regulation by 
RUNX3","p53-Dependent G1/S DNA damage checkpoint","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquiti
n ligase COP1"}

> <broad_targets>
{GPR139}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{NJ6353305,JNJ-63533054,JNJ63533054,1802326-66-4,1802326664,"JNJ 63533054",3-chloro-N-(2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)benzamide,3chloroN(2oxo2(((1S)1phenylethyl)amino)ethyl)benzamide,CHEMBL3
633720,"Benzamide, 3-chloro-N-(2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)-","Benzamide, 3chloroN(2oxo2(((1S)1phenylethyl)amino)ethyl)",GTPL8766,EX-A2395,EXA2395,ZINC3429078,BDBM50132143,s,T3119}

> <pdid>
PD050145

> <targets>
{hGPR139}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{2548547}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19694

> <plate>
PLATE 010

> <well>
N18

> <supplier_cmpd_name>
10-Hydroxycamptothecin

> <ctcr_id>
11035

> <supplier_cmpd_id>
T2764

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{97226}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1013    3.7382    0.0000 O   0  0
   -9.1022    5.2382    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19695

> <plate>
PLATE 010

> <well>
N19

> <supplier_cmpd_name>
GSK137647A

> <ctcr_id>
12733

> <supplier_cmpd_id>
T3171

> <smiles>
Cc1cc(c(c(c1)C)NS(=O)(=O)c1ccc(cc1)OC)C

> <pd_targets>
{GABRA3,GABRB3,GABRG2,FFAR4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GP
CR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Free fatty acid receptors"}

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{GSK137647A,349085-82-1,349085821,"4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide","4methoxyN(2,4,6trimethylphenyl)benzenesulfonamide","GSK 137647",GSK-137647A,N-mesityl-4-methoxybenzenesulfona
mide,Nmesityl4methoxybenzenesulfonamide,CHEMBL3311308,MFCD02007969,"4-methoxy-N-(2,4,6-trimethylphenyl)-benzenesulfonamide",CBMicro_012617,CBMicro012617,CBMicro-012617,"CBMicro 012617",Opr,T3171}

> <pdid>
PD017596

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{743974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19696

> <plate>
PLATE 010

> <well>
N20

> <supplier_cmpd_name>
Doxorubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
T1020

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   14.2964   -0.7142    0.0000 C   0  0
   13.0010   -1.4706    0.0000 O   0  0
   11.6971   -0.7274    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0939    0.7636    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   10.3882    3.0190    0.0000 O   0  0
   11.6857    3.7716    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19697

> <plate>
PLATE 010

> <well>
N21

> <supplier_cmpd_name>
TC-O 9311

> <ctcr_id>
12734

> <supplier_cmpd_id>
T4626

> <smiles>
COc1cc(cc(OC)c1)C(=O)NNC(=O)Nc3cccc2ccccc23

> <pd_targets>
{GPR139}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{}

> <broad_targets>
{GPR139}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{"CO 931","TC-O 9311","TCO 9311",444932-31-4,444932314,TC-O9311,TCO9311,CHEMBL3633893,"2-(3,5-Dimethoxybenzoyl)-N-(naphthalen-1-yl)hydrazinecarboxamide","2(3,5Dimethoxybenzoyl)N(naphthalen1yl)hydrazin
ecarboxamide","2-(3,5-dimethoxybenzoyl)-N-(1-naphthyl)hydrazinecarboxamide","2(3,5dimethoxybenzoyl)N(1naphthyl)hydrazinecarboxamide",3,"5-dimethoxy-benzoic acid","5dimethoxybenzoic acid",2-((1-naphtha
lenylamino)carbonyl)hydra,2((1naphthalenylamino)carbonyl)hydra,T4626}

> <pdid>
PD038343

> <targets>
{hGPR139,GPR139}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3376937}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19698

> <plate>
PLATE 010

> <well>
N22

> <supplier_cmpd_name>
Cinoxacin

> <ctcr_id>
3761

> <supplier_cmpd_id>
T0274

> <smiles>
CCN1N=C(C(O)=O)C(=O)c2cc3OCOc3cc12

> <pd_targets>
{LMNA,TSHR,NS1,BLM,ALDH1A1,PMP22,KDM4E,GYRA,GYRB}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreductase,Eraser,Isomerase,"Peptide receptor (family A GPCR
)","Lysine demethylase","Glycohormone receptor","Jumonji domain-containing"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair",Metabolism,"Developmental Biology",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","M Phase","Leis
hmania infection","Homology Directed Repair","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Leishmania pa
rasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasi
te infection","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","In
itiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW78,cinoxacin,28657-80-9,28657809,Cinobac,"Compound 64716",Cinobactin,Cinoxacine,Cinoxacino,Cinoxacinum,Uronorm,Cinx,UNII-LMK22VUH23,UNIILMK22VUH23,"1-Ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-
3-carboxylic acid","1Ethyl6,7methylenedioxy4(1H)oxocinnoline3carboxylic acid","NSC 304467",MLS000069630,1-ethyl-4-oxo-(1,1ethyl4oxo(1,3)dioxolo(4,5-,5,T0274,1500190,Prestw-780,Cinoxacin,CINOXACIN}

> <pdid>
PD002418

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{2762}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -5.1966    3.0053    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19699

> <plate>
PLATE 010

> <well>
O3

> <supplier_cmpd_name>
6-Methoxy-2-naphthoic acid

> <ctcr_id>
12735

> <supplier_cmpd_id>
T0556

> <smiles>
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)O

> <pd_targets>
{KDM4E,DYRK1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 
subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated 
kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXY2NAPHTHOIC ACI","6-Methoxy-2-naphthoic acid","6Methoxy2naphthoic acid",2471-70-7,2471707,"6-methoxynaphthalene-2-carboxylic acid","6methoxynaphthalene2carboxylic acid","2-Naphthalenecarboxyli
c acid, 6-methoxy-","2Naphthalenecarboxylic acid, 6methoxy",UNII-65IH1SV66A,UNII65IH1SV66A,"6-Methoxy-2-naphthalenecarboxylic acid","6Methoxy2naphthalenecarboxylic acid","Naproxen Impurity O",MFCD0009
2750,NSC-408786,NSC408786,T0556}

> <pdid>
PD065614

> <targets>
{"NMDA receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{349181}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 I   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1902   -7.5070    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 16  1  0
 26 27  2  0
  5 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19700

> <plate>
PLATE 010

> <well>
O4

> <supplier_cmpd_name>
TAK-733

> <ctcr_id>
6829

> <supplier_cmpd_id>
T6692

> <smiles>
CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(CC(O)CO)C3=O)F

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{SCHEMBL1528609,CHEMBL2131626,HMS3656L03,NCGC00389376-01,NCGC0038937601,AK186819,DA-48192,DA48192,FT-0774097,FT0774097,T6692,S2617,TAK-733}

> <pdid>
PD010918

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{67065878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    6.5050    0.7333    0.0000 N   0  0
    7.7965   -1.5208    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19701

> <plate>
PLATE 010

> <well>
O5

> <supplier_cmpd_name>
Felbamate

> <ctcr_id>
1328

> <supplier_cmpd_id>
T1946

> <smiles>
NC(=O)OCC(COC(N)=O)c1ccccc1

> <pd_targets>
{SMN1,CYP2D6,NPSR1,PKM,CHRM1,CYP1A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Ion channel",Reader,"Cytochrome P450","Family A G protein-coupled receptor","Ligand-gated ion channel","Methyl-lysine/arginine binding protein","Cyt
ochrome P450 family 2","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Ionotropic glutamate receptor","Tudor domain","Cytochrome P450 family 2D
","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","NMDA receptor","Cytochrome P450 2D6","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Ligand-gated ion channels","CYP2 family: drug metabolising subset","Neuropeptide S recept
or","Acetylcholine receptors (muscarinic)","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,"Signal Transduction","Neuronal System","Metabolism of non-coding RNA","Biological oxidations","Infectious disease","Metabolism of carbohydrates","Signaling by 
GPCR","Transmission across Chemical Synapses","snRNP Assembly","Phase I - Functionalization of compounds","Leishmania infection","Glucose metabolism","GPCR ligand binding","Neurotransmitter receptors 
and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival",Glycolysis,"Class A/1 (Rhodopsin-like receptors)","Activation of NMDA rec
eptors and postsynaptic events",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Post NMDA receptor activation events","CYP2E1 reactio
ns","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMD
A receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{felbamate,25451-15-4,25451154,"25451 15 4",Felbatol,"2-Phenylpropane-1,3-diyl dicarbamate","2Phenylpropane1,3diyl dicarbamate","2 Phenylpropane 1,3 diyl dicarbamate","2-Phenyl-1,3-propanediol dicarba
mate","2Phenyl1,3propanediol dicarbamate","2 P",T1946,1505600,Felbamate,FELBAMATE}

> <pdid>
PD002715

> <targets>
{}

> <classes>
{antiepileptic,anticonvulsant}

> <pubchem_cids>
{3331}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 I   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19702

> <plate>
PLATE 010

> <well>
O6

> <supplier_cmpd_name>
Pimasertib

> <ctcr_id>
7572

> <supplier_cmpd_id>
T6131

> <smiles>
OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Pimasertib,1236699-92-5,1236699925,AS703026,"Pimasertib (AS-703026)","Pimasertib (AS703026)",AS-703026,MSC1936369B,"AS 703026",UNII-6ON9RK82AL,UNII6ON9RK82AL,6ON9RK82AL,1204531-26-9,1204531269,"(S)-N
-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide","(S)N(2,3dihydroxypropyl)3(2fluoro4iodophenylamino)isonicotinamide",C15H15FIN3O3,(S)-N-(2,(S)N(2,3-dihydroxypropyl),3dihydroxyprop
yl),S1475}

> <pdid>
PD011176

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{44187362}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 P   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  6
  1  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19703

> <plate>
PLATE 010

> <well>
O7

> <supplier_cmpd_name>
Phosphoserine

> <ctcr_id>
12736

> <supplier_cmpd_id>
T1324

> <smiles>
O(C[C@@H](C(=O)O)N)P(=O)(O)O

> <pd_targets>
{GRM4,GRM8,GRM6,ALDH1A1,CYP1A2,FFP,ALD,GRM7,THRB,BLM,CYP3A4,KDM4E,NFO}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor",Eraser,Hydrolase,"Small 
molecule receptor (family C GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Neurotransmitter receptor (family C GPCR)","Cytoch
rome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Jumonji domain-containing","Metabotropic glutamate receptor","Cytochrome P450 1A1","Nuclear hormone rec
eptor subfamily 1 group A member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Metabotropic glutamate receptors","CYP1 family","1A. Thyroid hormone recep
tors","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Metabolism of proteins","DNA Repair","Signaling by GPCR","Biological oxidations","Post-translational protein modification","DNA Double-Strand Break Repair","Metaboli
sm of lipids","GPCR downstream signalling","Phase I - Functionalization of compounds",SUMOylation,"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) si
gnalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Biosynthesis of DHA-derived SPMs",Xenobiotics,"SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Aromatic amines can be N-hydroxyl
ated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GRM4,GRM6,GRM7,GRM8,KCNC4,PDPK1,PIM1,PRKACA,PRKCQ,PYGL,PYGM,REG1A,RHO,SERPINB3,SMAD2,TAOK2}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{Tox21_112050_1,Tox211120501,Tox21-112050-1,"Tox21 112050 1",CCG-204968,CCG204968,CS-7902,CS7902,"L-Serine dihydrogen phosphate (ester)","LSerine dihydrogen phosphate (ester)",O-phospho-L-serine,Ophos
phoLserine,Dexfosfoserine,phosphoserine,407-41-0,407410,O-Phosphoserine,OPhosphoserine,L-O-Phosphoserine,LOPhosphoserine,Fosforina,L-SOP,LSOP,L-Phosphoserine,LPhosphoserine,PHOSPHONOSERINE,3-phosphose
rine,3phosphoserine,"L-Serine O-","LSerine O",T1324,T5057,Phosphoserine,O-PHOSPHO-L-SERINE}

> <pdid>
PD002659

> <targets>
{"Amino Acids and Derivatives","NMDA receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{68841}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    7.7962   -1.5128    0.0000 C   0  0
    6.4994   -0.7589    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19704

> <plate>
PLATE 010

> <well>
O8

> <supplier_cmpd_name>
PD 98059

> <ctcr_id>
4311

> <supplier_cmpd_id>
T2623

> <smiles>
COc1cccc(c1N)C2=CC(=O)c3ccccc3O2

> <pd_targets>
{HPGD,CYP3A4,CYP1A2,MAPK1,PTGS1,SMN1,TSHR,MAPT,CYP2C19,PYK,MAP2K1,ALDH1A1,PMP22,PKM,ALOX15,THPO,TP53,CYP2D6,CYP2C9,KMT2A,MEN1,LEF,BLM,NPC1,CHRM1,RAF1,RAB9A,MAP2K2,GMNN,RORC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Unclassified protein","Transcription factor",Transporter,"Cytochrome P450",Kinase,Oxidoreductase,Reader,"Family A G protei
n-coupled receptor",Transferase,Protease,Hydrolase,"Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Methyl-lysine/arginine binding protein","Peptide receptor 
(family A GPCR)","Cytochrome P450 family 2",Bromodomain,"Metallo protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Cytochrome P450
 family 1A","CMGC protein kinase group","Tudor domain","Glycohormone receptor","Cytochrome P450 family 2C","STE protein kinase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Monoamine
 receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 2C19","STE protein kinase STE7 family","Cytochr
ome P450 2D6","Cytochrome P450 2C9","Metallo protease M34 family","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","Nuclear h
ormone receptors","Prostaglandin synthases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising 
subset","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Lipoxygenases,"SLC65 NPC-type cholesterol transporters","Acetylcholine receptors (muscarinic)","1F. Retinoic acid-related o
rphans","Mitogen-activated protein kinases (MAP kinases)","STE7 family","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of RNA",Disease,"Neuronal System","Signal Transduction","Developmental Biology",Hemostasis,"Cell Cycle","DNA Repair","Transport of small molecules","Gene expres
sion (Transcription)","Metabolism of lipids","Biological oxidations","Innate Immune System","Metabolism of non-coding RNA","Infectious disease","Transmission across Chemical Synapses","Signaling by Re
ceptor Tyrosine Kinases","Nervous system development","Metabolism of carbohydrates","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Plasma 
lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR","Signaling by Rho GTPases",Mitotic,"RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","P
hase I - Functionalization of compounds","Toll-like Receptor Cascades","Fatty acid metabolism","snRNP Assembly","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission"
,"Signaling by NTRKs","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Glucose metabolism","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Uptake and actions of
 bacterial toxins","Homology Directed Repair","Plasma lipoprotein clearance","GPCR ligand binding","Rho GTPase cycle","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Biosynthes
is of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Arachidonic acid metabolism","Leishmania parasite growth and survival","Activation of NMDA
 receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","Ethanol oxidation",Glycolysis,"Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of ant
hrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","LDL clearance","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","G1/S Transition","Transcription
al regulation by RUNX3","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Signalling to ERKs","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response",
"HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Activation of the pre-replicative complex","RUNX3 Regulates Immune Response and Cell Migration","B
iosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Activation of AM
PK downstream of NMDARs","CYP2E1 reactions","Prolonged ERK activation events","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Homologous DNA Pairing and Strand Exchan
ge","Muscarinic acetylcholine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homol
ogous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,CHEK1,GSK3B,LCK,MAP2K1,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,RAF1,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{167869-21-8,167869218,PD98059,"PD 98059",2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one,2(2amino3methoxyphenyl)4Hchromen4one,PD-98059,"PD 98,059",2-(2-amino-3-methoxyphenyl)chromen-4-one,2(2amino3metho
xyphenyl)chromen4one,2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one,2(2Amino3methoxyphenyl)4H1benzopyran4one,2'-AMINO-3'-METHOXYFLAVONE,2'AMINO3'METHOXYFLAVONE,PD-098059,PD098059,4H-1-Benzopyran-4-
one,4H1Benzopyran4one,T2623,"EMD 513000",S1177,1213,EI-360,513000}

> <pdid>
PD002681

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{4713}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6012   -3.0008    0.0000 C   0  0
   -1.3043   -3.7562    0.0000 P   0  0
   -1.3090   -5.2562    0.0000 O   0  0
   -0.0077   -4.5105    0.0000 O   0  0
   -0.0026   -3.0107    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 N   0  0
   -3.9051   -5.2502    0.0000 C   0  0  2  0  0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2111   -7.4988    0.0000 C   0  0
   -6.5128   -8.2443    0.0000 C   0  0
   -7.8092   -7.4898    0.0000 C   0  0
   -9.1108   -8.2353    0.0000 Br  0  0
   -7.8040   -5.9898    0.0000 C   0  0
   -6.5024   -5.2443    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 15 23  1  1
  8 24  2  0
 24 25  1  0
 25 26  2  0
 26  6  1  0
  7 27  1  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19705

> <plate>
PLATE 010

> <well>
O9

> <supplier_cmpd_name>
PEAQX

> <ctcr_id>
12737

> <supplier_cmpd_id>
T4171

> <smiles>
O=c1c(=O)[nH]c2c(c(C(P(=O)(O)O)N[C@H](c3ccc(Br)cc3)C)ccc2)[nH]1

> <pd_targets>
{GRIN2B,GRIN2A,GRIN1,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PEAQX,CHEMBL273636,459836-30-7,459836307,NVP-AAM077,NVPAAM077,SCHEMBL1931780,EX-A3570,EXA3570,ABP001122,BDBM50111396,CS-3382,CS3382,NCGC00485422-01,NCGC0048542201,HY-12294,HY12294,T4171}

> <pdid>
PD047354

> <targets>
{"hNMDA 1A/2A receptors"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9868551}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.8603    7.2642    0.0000 C   0  0
   -6.6103    5.9651    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 I   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 14 24  2  0
 24  2  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19706

> <plate>
PLATE 010

> <well>
O10

> <supplier_cmpd_name>
CI-1040

> <ctcr_id>
6788

> <supplier_cmpd_id>
T2443

> <smiles>
Fc1ccc(C(=O)NOCC2CC2)c(Nc3ccc(I)cc3Cl)c1F

> <pd_targets>
{MAP2K1,CSNK2A1,PDGFRB,CAMK2A,MAP2K2,RAF1,AURKC,CSNK2A2,CSNK2A3,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","STE protein kinase STE7 family
","Other protein kinase CK2 family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF family","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","STE7 family","Other protein kinases","TK: Tyrosine kinase","CAMK2 family","TKL: Tyrosine kinase-like","Casein kinase 2 (CK2) family","Receptor tyrosine kinases (RTKs)","RAF family","Aurora kinas
e (Aur) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Neuronal System","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Tr
ansmission across Chemical Synapses","MAPK family signaling cascades","Signaling by NTRKs","Generic Transcription Pathway","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic s
ignal transmission","MAPK1/MAPK3 signaling","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynapti
c events","RAF/MAP kinase cascade","Signalling to ERKs","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation events","Negative regulation of MA
PK pathway","Prolonged ERK activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Negative feedbac
k regulation of MAPK pathway","Frs2-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{MAP2K1,MAP3K1,MAP3K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"I1040 (PD184352",212631-79-3,212631793,CI-1040,CI1040,PD184352,"PD 184352",PD-184352,"2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide","2(2chloro4iodophenylamino)N(cyclop
ropylmethoxy)3,4difluorobenzamide","PD184352 (CI-1040)","PD184352 (CI1040)","CI 1040",2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,2(2chloro4iodophenylamino)Ncyclopropylmethoxy3,4-difluorobe,
4difluorobe,T2443,S1020,"CI-1040 (PD184352)"}

> <pdid>
PD011192

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{6918454}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19707

> <plate>
PLATE 010

> <well>
O11

> <supplier_cmpd_name>
Mephenesin

> <ctcr_id>
6601

> <supplier_cmpd_id>
T0015

> <smiles>
Cc1ccccc1OCC(O)CO

> <pd_targets>
{KDM4E}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{mephenesin,59-47-2,59472,Cresoxydiol,Decontractyl,Memphenesin,Mephedan,Mephenesine,Anatensin,Cresodiol,Decontractil,Dioloxol,Lissenphan,Lissephen,Mefenesina,Mephelor,Mephesin,Myodetensin,Myodetensine
,Tolserol,Atensin,Curaril,Sinan,Kresoxypropandiol,C,T0015,1501140,Prestw-178,Mephenesin,MEPHENESIN}

> <pdid>
PD001502

> <targets>
{}

> <classes>
{"muscle relaxant (skeletal)"}

> <pubchem_cids>
{4059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19708

> <plate>
PLATE 010

> <well>
O12

> <supplier_cmpd_name>
PD318088

> <ctcr_id>
3190

> <supplier_cmpd_id>
T6152

> <smiles>
OCC(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{PD318088,391210-00-7,391210007,PD-318088,PD0318088,"PD 318088",C16H13BrF3IN2O4,cc-457,cc457,MLS006011053,SCHEMBL2721678,CHEMBL3182051,AOB4984,DTXSID50437004,BCPP000120,HMS3655I05,BCP02260,EX-A2126,EX
A2126,ABP000924,s1568,AKOS027314103,BCP9001066,CCG-270050,CCG270050,CS-0222,CS0222,NCGC0,T6152,S1568}

> <pdid>
PD003682

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{10231331}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    2.5968    2.9990    0.0000 C   0  0
    3.8969    2.2508    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19709

> <plate>
PLATE 010

> <well>
O13

> <supplier_cmpd_name>
NMDA

> <ctcr_id>
2964

> <supplier_cmpd_id>
T6608

> <smiles>
CN[C@H](CC(O)=O)C(O)=O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B10,TSHR,CYP1A2,ALDH1A1,FFP,KDM4E,CHRM1,HPN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Eraser,Protease,"Ionotrop
ic glutamate receptor","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Lysine demethylase","Small molecule receptor (family A GPCR)","Serine protease","NMDA receptor","Glycohormone rece
ptor","Cytochrome P450 family 1A","Jumonji domain-containing","Monoamine receptor","Serine protease PA clan","Cytochrome P450 1A1","Acetylcholine receptor","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Ligand-gated ion channels","Glycoprotein hormone receptors","CYP1 family","1.14.11.- Hi
stone demethylases","Acetylcholine receptors (muscarinic)","Ionotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Metabolism of amino acids and derivatives","Infectious disease","Biological oxidations","Signaling by GPCR","Signaling by Receptor Tyrosine
 Kinases","Transmission across Chemical Synapses","Branched-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Signaling by MET","Neu
rotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like re
ceptors)","MET Receptor Activation","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding recept
ors","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine recep
tors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"NmethylDaspartic acid",NMDA,6384-92-5,6384925,N-Methylaspartate,NMethylaspartate,N-Methyl-D-aspartate,NMethylDaspartate,"D-Aspartic acid, N-methyl-","DAspartic acid, Nmethyl","Methyl aspartic acid",
"n-methyl-d-aspartic acid (nmda)","nmethyldaspartic acid (nmda)","(R)-2-(Methylamino)succinic acid","(R)2(Methylamino)succinic acid","NMDA (N-Methyl-D-aspartic acid)","NMDA (NMethylDaspartic acid)",UN
II-1903B9Q6,UNII1903B9Q6,T6608,S7072,1503636,"N-METHYL-D-ASPARTIC ACID (NMDA)"}

> <pdid>
PD000968

> <targets>
{GluR,Endogenous Metabolite,iGluR}

> <classes>
{NMDA agonist,Neuronal Signaling,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{22880}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19710

> <plate>
PLATE 010

> <well>
O14

> <supplier_cmpd_name>
PD0325901

> <ctcr_id>
2413

> <supplier_cmpd_id>
T6189

> <smiles>
OCC(O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F

> <pd_targets>
{MAP2K2,MAP2K1,BRAF,MAPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family","CMGC protein kinase 
MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"STE7 family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","RAF family","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","ARMS-mediated activation","M
APK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide","N(2,3dihydroxypropoxy)3,4difluoro2(2fluoro4iodoanilino)benzamide",391209-97-5,391209975,SCHEMBL453656,CHEMBL450775,CHEBI:9
4389,HMS3244G07,HMS3244G08,HMS3244H07,HMS3295C05,HMS3654C09,BCP01841,MFCD09909925,AKOS015896067,ES-0007,ES0007,NCGC00189075-02,NCGC0018907502,AC-,AC,S1036,PD0325901}

> <pdid>
PD006105

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10206158}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 20  0  0  1  0            999 V2000
    1.0813    1.8186    0.0000 C   0  0
    0.0600    0.7200    0.0000 C   0  0  2  0  0  0
   -0.5400    2.2100    0.0000 N   0  0
   -0.5400   -0.8500    0.0000 C   0  0  2  0  0  0
    0.8500   -1.3700    0.0000 C   0  0
    2.1100   -0.9300    0.0000 C   0  0
    3.4600   -1.0200    0.0000 C   0  0
    4.2100    0.0900    0.0000 C   0  0
    3.6100    1.3000    0.0000 C   0  0
    2.2700    1.3800    0.0000 C   0  0
    1.5200    0.2600    0.0000 C   0  0
   -1.8500   -1.7700    0.0000 C   0  0
   -3.4300   -2.2400    0.0000 C   0  0
   -4.6300   -1.1000    0.0000 C   0  0
   -4.2400    0.5000    0.0000 C   0  0
   -2.6500    0.9600    0.0000 C   0  0
   -1.4500   -0.1700    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19711

> <plate>
PLATE 010

> <well>
O15

> <supplier_cmpd_name>
Dizocilpine

> <ctcr_id>
7441

> <supplier_cmpd_id>
T6259

> <smiles>
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24

> <pd_targets>
{TSHR,CHRM1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B10,CYP3A4,NFKB1,PRCP,GABRA2,SIGMAR1,ALOX12,CHRM5,KCNJ6,BLM,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Oxidoreductase,"Cytochrome P450",Protease,"
Voltage-gated ion channel","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Ionotropic glutamate receptor","Cytochrome P450 family 3","Serine protease","GABA-A receptor","
Potassium channels","Glycohormone receptor","Monoamine receptor","NMDA receptor","Cytochrome P450 family 3A","Serine protease SC clan","Inwardly rectifying potassium channel","Acetylcholine receptor",
"Cytochrome P450 3A4","Serine protease S28 family"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","G protein-coupled receptors","Ligand-gated ion channels","Cytochrome P450","Peptidases and proteinases","Sigma receptors","Eicosanoid turnove
r","Voltage-gated ion channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Ionotropic glutamate receptors","CYP3 family","SC: Serine (S) Peptidases","GABA<sub>A</sub> rec
eptors",Lipoxygenases,"Potassium channels","S28: Lysosomal Pro-Xaa carboxypeptidase","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,"Signal Transduction","Neuronal System",Metabolism,"Immune System",Hemostasis,"DNA Repair","Cell Cycle","Infectious disease","Signaling by GPCR","Transmission across Chemical Synapses","Metab
olism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system","Formation of Fibrin Clot (Clotting Cascade)","DNA Double-Strand Break Repair",Mitotic,"Leishmania in
fection","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Sig
naling by Interleukins","Intrinsic Pathway of Fibrin Clot Formation","SARS-CoV Infections","Homology Directed Repair","M Phase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like rec
eptors)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","GABA receptor activation","Potential therapeutics for SARS","Biosyn
thesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite inf
ection","Amine ligand-binding receptors","Post NMDA receptor activation events","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","GABA B receptor activation","HDR thr
ough Homologous Recombination (HRR)","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CREB1 phosphorylation through NMDA receptor-medi
ated activation of RAS signaling","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived maresins","Long-term potentiation","Activation of GAB
AB receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Ras activation upon Ca2+ influx through NMDA receptor","Inhibition  of voltage gated Ca2+ channels via Gb
eta/gamma subunits","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{DIZOCILPINE,77086-21-6,77086216,MK-801,MK801,UNII-7PY8KH681I,UNII7PY8KH681I,"MK 801","(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo(a,d)(7)annulene","(5S,10R)5methyl10,11dihydro5H5,10epimino
dibenzo(a,d)(7)annulene",Lopac-M-107,LopacM107,Lopac-M-108,LopacM108,"MK-801 (Dizocilpine)","MK801 (Dizocilpine)",Prestwick0_000109,Prestwick0000109,Prestwick0-000109,"Prestwick0 000109",7PY8KH681I,CH
EMBL284237,CHEBI:34725,Dizocilpina,Di,S2857}

> <pdid>
PD010545

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{180081}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 N   0  0
    2.6044    2.9986    0.0000 C   0  0
    3.9039    3.7478    0.0000 C   0  0
    5.2024    2.9970    0.0000 F   0  0
    3.9048    5.2478    0.0000 C   0  0
    2.6063    5.9987    0.0000 C   0  0
    2.6073    7.4987    0.0000 I   0  0
    1.3068    5.2495    0.0000 C   0  0
    1.3058    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  3
 18 11  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 19  1  0
 23 24  1  0
 24 25  2  3
 25  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19712

> <plate>
PLATE 010

> <well>
O16

> <supplier_cmpd_name>
GDC-0623

> <ctcr_id>
12738

> <supplier_cmpd_id>
T6843

> <smiles>
OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1

> <pd_targets>
{KCNH2,MAP2K1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Kinase,"Potassium channels","Protein Kinase","Voltage-gated potassium channel","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Potassium channels","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Voltage-gated potassium channels"
,"STE7 family"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Cardiac conduction","Signaling by Receptor Tyrosine Kinases","Phase 3 - rapid repolarisation","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling 
to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{DC062,GDC-0623,GDC0623,1168091-68-6,1168091686,"GDC 0623","RG 7421",UNII-HW67545I4Q,UNIIHW67545I4Q,G-868,G868,HW67545I4Q,RG-7420,RG7420,RG-7421,RG7421,GTPL9909,SCHEMBL1615104,CHEMBL3330650,CHEBI:1676
59,AOB87143,BCP28689,EX-A2060,EXA2060,BDBM50025226,MFCD25976760,NSC778590,NSC800998,s7553,ZINC43206,T6843}

> <pdid>
PD012548

> <targets>
{MEK,MEK1}

> <classes>
{MAPK}

> <pubchem_cids>
{42642654}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.0813    1.8186    0.0000 C   0  0
    0.0600    0.7200    0.0000 C   0  0  2  0  0  0
   -0.5400    2.2100    0.0000 N   0  0
   -0.5400   -0.8500    0.0000 C   0  0  2  0  0  0
    0.8500   -1.3700    0.0000 C   0  0
    2.1100   -0.9300    0.0000 C   0  0
    3.4600   -1.0200    0.0000 C   0  0
    4.2100    0.0900    0.0000 C   0  0
    3.6100    1.3000    0.0000 C   0  0
    2.2700    1.3800    0.0000 C   0  0
    1.5200    0.2600    0.0000 C   0  0
   -1.8500   -1.7700    0.0000 C   0  0
   -3.4300   -2.2400    0.0000 C   0  0
   -4.6300   -1.1000    0.0000 C   0  0
   -4.2400    0.5000    0.0000 C   0  0
   -2.6500    0.9600    0.0000 C   0  0
   -1.4500   -0.1700    0.0000 C   0  0
    8.0100    1.8600    0.0000 O   0  0
    8.0100    0.3600    0.0000 C   0  0
    6.7107   -0.3896    0.0000 O   0  0
    9.3100   -0.3900    0.0000 C   0  0
   10.6100    0.3600    0.0000 C   0  0
   10.6114    1.8608    0.0000 C   0  0
    9.3128    2.6116    0.0000 O   0  0
   11.9107    2.6104    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19713

> <plate>
PLATE 010

> <well>
O17

> <supplier_cmpd_name>
Dizocilpine Maleate

> <ctcr_id>
3969

> <supplier_cmpd_id>
T3320

> <smiles>
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW10,"DIZOCILPINE MALEATE","(+)-MK-801 hydrogen maleate","(+)MK801 hydrogen maleate",77086-22-7,77086227,"(+)-MK 801 Maleate","(+)MK 801 Maleate","Dizocilpine hydrogen maleate",UNII-6LR8C1B66Q,UNI
I6LR8C1B66Q,"Dizocilpine maleate (USAN)",6LR8C1B66Q,"(+)-MK 801 (Maleate)","(+)MK 801 (Maleate)","Dizocilpine (Maleate)",DSSTox_CID_25785,DSSToxCID25785,DSSTox-CID-25785,"DSSTox CID 25785",DSSTox_RI,D
SSToxRI,DSSTox-RI,"DSSTox RI",Prestw-109,"Dizocilpine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6420042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19714

> <plate>
PLATE 010

> <well>
O18

> <supplier_cmpd_name>
Selumetinib

> <ctcr_id>
2560

> <supplier_cmpd_id>
T6218

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Selumetinib,606143-52-6,606143526,AZD6244,"AZD 6244",ARRY-142886,ARRY142886,AZD-6244,"Selumetinib (AZD6244)","ARRY 142886","AZD6244 (Selumetinib)",ARRY-886,ARRY886,UNII-6UH91I579U,UNII6UH91I579U,CHEM
BL1614701,CHEBI:90227,6UH91I579U,NCGC00189073-01,NCGC0018907301,NCGC00189073-02,NCGC0018907302,C17H15BrClFN4O,T2508,T6218,S1008,Binimetinib,AZD6244(Selumetinib)}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10127622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19715

> <plate>
PLATE 010

> <well>
O19

> <supplier_cmpd_name>
Quinolinic acid

> <ctcr_id>
6957

> <supplier_cmpd_id>
T4096

> <smiles>
OC(=O)c1cccnc1C(O)=O

> <pd_targets>
{TSHR,FFP,ALD,L3MBTL1,CYP3A4,AGER,MAPT,LEF,KDM4E,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,BLM,NPSR1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Family A G protein-coupled receptor",Transferase,Reader,"Cytochrome P450",Protease,Er
aser,"Ligand-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Metallo protease","Lysine demethylase","Ionotropic glutamate rec
eptor","Glycohormone receptor","MBT domain","Cytochrome P450 family 3A","Metallo protease MAE clan","Jumonji domain-containing","NMDA receptor","Short peptide receptor (family A GPCR)","Cytochrome P45
0 3A4","Metallo protease M34 family","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Immunoglobulin like domain containing proteins","Chromatin modifying enzymes","Glycoprotein hormone receptor
s","CYP3 family","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Immune System","Neuronal System","DNA Repair","Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System
","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Leishmania infection","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like
 Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Homology Directed Repair","Leishmania parasite growth and survival","Tra
nscriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins"
,"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Biosynthesis of mares
ins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulat
ion of TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs","Homolog
ous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"quinolinic acid","Pyridine-2,3-dicarboxylic acid","Pyridine2,3dicarboxylic acid","2,3-pyridinedicarboxylic acid","2,3pyridinedicarboxylic acid",89-00-9,89009,quinolinate,339155-13-4,339155134,"Pyrid
ine-2,3-dicarboxylate","Pyridine2,3dicarboxylate",UNII-F6F0HK1URN,UNIIF6F0HK1URN,AI3-63017,AI363017,"2,3-pyridine dicarboxylic acid","2,3pyridine dicarboxylic acid","pyridine-2,3-carboxylate","pyridin
e2,3carboxylate",MFCD000,T4096,1502102,"Quinolinic acid","QUINOLINIC ACID"}

> <pdid>
PD001385

> <targets>
{}

> <classes>
{"differentiates between cerebral and forebrain NMDA receptors"}

> <pubchem_cids>
{1066}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19716

> <plate>
PLATE 010

> <well>
O20

> <supplier_cmpd_name>
Binimetinib

> <ctcr_id>
2560

> <supplier_cmpd_id>
T2508

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Selumetinib,606143-52-6,606143526,AZD6244,"AZD 6244",ARRY-142886,ARRY142886,AZD-6244,"Selumetinib (AZD6244)","ARRY 142886","AZD6244 (Selumetinib)",ARRY-886,ARRY886,UNII-6UH91I579U,UNII6UH91I579U,CHEM
BL1614701,CHEBI:90227,6UH91I579U,NCGC00189073-01,NCGC0018907301,NCGC00189073-02,NCGC0018907302,C17H15BrClFN4O,T2508,T6218,S1008,Binimetinib,AZD6244(Selumetinib)}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10127622}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1978   -4.5012    0.0000 O   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1880    3.7544    0.0000 C   0  0
   -2.6518    5.1810    0.0000 C   0  0
   -1.6483    6.2959    0.0000 C   0  0
   -0.1810    5.9844    0.0000 C   0  0
    0.2828    4.5579    0.0000 C   0  0
   -0.7207    3.4429    0.0000 C   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6864    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9670   11.1974    0.0000 C   0  0
   -4.0400    9.4552    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4985   -2.2516    0.0000 N   0  0
    7.7983   -3.0020    0.0000 C   0  0
    9.0978   -2.2529    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 32  2  0
 32  5  1  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19717

> <plate>
PLATE 010

> <well>
O21

> <supplier_cmpd_name>
BI-847325

> <ctcr_id>
11631

> <supplier_cmpd_id>
T6785

> <smiles>
C(=O)(C#Cc1ccc2/C(=C(\c3ccccc3)/Nc3ccc(cc3)CN(C)C)/C(=O)Nc2c1)NCC

> <pd_targets>
{AURKB-B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","STE protein kinase group","Other protein kinase AUR family","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{AURKA,AURKB,AURKC,MAP2K1,MAP2K2}

> <broad_moa>
{"Aurora kinase inhibitor","MEK inhibitor"}

> <synonyms>
{I84732,1207293-36-4,1207293364,BI-847325,BI847325,hylpropiolamide,"BI 847325",5U5,SCHEMBL4081822,CHEMBL3699142,CHEMBL4303500,SCHEMBL10326049,BDBM142744,BCP15994,EX-A1727,EXA1727,NSC799360,s7843,AKOS0
30238788,ZINC143989489,ZINC143989696,ACN-037512,ACN037512,CCG-269395,CCG269395,CS-6291,CS6291,NSC-799360,SB2,T6785}

> <pdid>
PD017275

> <targets>
{MEK,"Aurora Kinase","Aurora A (Human)","Aurora B (Xenopus laevis)","Aurora C (Human)",MEK1,MEK2,Apoptosis}

> <classes>
{Cell Cycle/Checkpoint,MAPK,Chromatin/Epigenetic,Apoptosis,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{135567102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.6177   -1.4570    0.0000 C   0  0
   -5.8657   -2.7548    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    5.2089   -5.9859    0.0000 I   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 F   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2032    5.9944    0.0000 N   0  0
   -6.5007    5.2401    0.0000 C   0  0
   -6.4957    3.7401    0.0000 C   0  0
   -7.8025    5.9854    0.0000 O   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16  6  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  2  0
 36 27  1  0
  5 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19718

> <plate>
PLATE 010

> <well>
O22

> <supplier_cmpd_name>
Trametinib

> <ctcr_id>
311

> <supplier_cmpd_id>
T2125

> <smiles>
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C

> <pd_targets>
{MAP2K1,MAP2K2,ABCB1,BRAF}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","STE protein kinase group","ABCB subfamily","TKL protein kinase group","STE protein kinase STE7 family",
"TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","ABCB subfam
ily","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Receptor Tyrosine Kinases","Abacavir transport and metabolism","Signaling by NTRKs","Abacavir transmembrane transport","Signaling by NTRK1 (TRKA)","Sign
alling to ERKs","Prolonged ERK activation events","Frs2-mediated activation","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Trametinib,871700-17-3,871700173,GSK1120212,Mekinist,GSK-1120212,"JTP 74057",JTP-74057,JTP74057,"GSK 1120212","Trametinib (GSK1120212)",GSK212,UNII-33E86K87QN,UNII33E86K87QN,TMT212,CHEBI:75998,TMT-21
2,33E86K87QN,"Trametinib (USAN:INN)",trametinibum,QOM,"Trametinib (USAN)",T2125,758246,S2673,trametinib,"GSK1120212 (Trametinib)"}

> <pdid>
PD003250

> <targets>
{MEK}

> <classes>
{MAPK,"Kinase inhibitor"}

> <pubchem_cids>
{11707110}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    5.1955   -7.5079    0.0000 C   0  0
    6.4963   -8.2565    0.0000 N   0  0
    6.4993   -9.7573    0.0000 C   0  0
    7.7984  -10.5074    0.0000 C   0  0
    7.7984  -12.0074    0.0000 C   0  0
    9.0981  -12.7578    0.0000 C   0  0
   10.3976  -12.0086    0.0000 F   0  0
    9.0976  -14.2578    0.0000 F   0  0
   10.3968  -13.5084    0.0000 F   0  0
    6.4993  -12.7574    0.0000 C   0  0
    6.4993  -14.2582    0.0000 C   0  0
    6.4993  -15.7582    0.0000 N   0  0
    5.2003  -12.0074    0.0000 C   0  0
    5.2003  -10.5074    0.0000 C   0  0
    3.8977   -8.2601    0.0000 O   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  3
 15  4  1  0
  2 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  3
 28 29  1  0
 29 30  3  0
 28 31  1  0
 31 32  2  3
 32 21  1  0
 19 33  2  0
 18 34  2  3
 34 35  1  0
 35 36  2  3
 36 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19719

> <plate>
PLATE 010

> <well>
P3

> <supplier_cmpd_name>
DJ-V159

> <ctcr_id>
12739

> <supplier_cmpd_id>
T5100

> <smiles>
O=C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)C2=CC(C(NC3=CC(C(F)(F)F)=C(C#N)C=C3)=O)=CC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JV15,DJ-V-159,DJV159,2253744-53-3,2253744533,"N1,N3-bis(4-cyano-3-(trifluoromethyl)phenyl)isophthalamide","N1,N3bis(4cyano3(trifluoromethyl)phenyl)isophthalamide",DJ-V159,BCP30173,"DJ-V 159","DJV 159
",EX-A3017,EXA3017,ZB1536,"DJ-V-159;DJ-V 159","DJV159;DJV 159",HY-114165,HY114165,CS-0077824,CS0077824,T5100}

> <pdid>
PD102252

> <targets>
{GPRC6A}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{137319717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 53  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2728    9.7502    0.0000 C   0  0
   -0.0577   10.6078    0.0000 S   0  0
   -0.5185   12.0353    0.0000 C   0  0
   -2.0185   12.0381    0.0000 C   0  0
   -2.4847   10.6123    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 21 20  1  1
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  6
 28 23  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 21  1  0
 31 32  1  6
 26 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
 19 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  2  0
 44 45  1  0
 45 46  2  0
 46 12  1  0
 46 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19720

> <plate>
PLATE 010

> <well>
P4

> <supplier_cmpd_name>
Teniposide

> <ctcr_id>
7956

> <supplier_cmpd_id>
T1523

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5COC(O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27

> <pd_targets>
{TOP2A,TOP2B,ABCC4,ABCC3,RORC,NCOA3,GAA,ATM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Epigenetic regulator",Isomerase,"Primary active transporter","Nuclear receptor",Writer,Hydrolase,Kinase,"ATP-binding cassette","Nuclear hormone receptor sub
family 1","Histone acetyltransferase","Protein Kinase","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","SRC family","Atypical protein kinase group","Nuclear hormone receptor subfamily 
1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","DNA topoisomerases","Nuclear hormone receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","
ABCC subfamily","1F. Retinoic acid-related orphans","2.3.1.48 Histone acetyltransferases (HATs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Cell Cycle","Gene expression (Transcription)",Disease,"Platelet activation","signaling and aggregation","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Diseas
es of metabolism","Cell Cycle Checkpoints","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Regulation of
 lipid metabolism by PPARalpha","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Platelet degranulation","Bile acid and bile salt metabolism","G0 and Early G1","Transcriptional reg
ulation by RUNX3","PPARA activates gene expression","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Recycling of bile acids and salts","Transcription of E2F targets under negat
ive control by DREAM complex","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradati
on of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{teniposide,Teniposido,Teniposidum,"Teniposidum (INN-Latin)","Teniposidum (INNLatin)","Teniposido (INN-Spanish)","Teniposido (INNSpanish)","HSDB 6546","NSC 122819",NSC-122819,NSC122819,"4'-Demethylepi
podophyllotoxin-beta-D-thenylidene glucoside","4'DemethylepipodophyllotoxinbetaDthenylidene glucoside",SCHEMBL94844,CHEBI:75988}

> <pdid>
PD001289

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{34698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.9076    1.7290    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.5609   -2.8279    0.0000 N   0  3
    4.4437   -3.8288    0.0000 O   0  5
    6.9862   -3.2954    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  2  0
 16 12  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19721

> <plate>
PLATE 010

> <well>
P5

> <supplier_cmpd_name>
Azathioprine

> <ctcr_id>
539

> <supplier_cmpd_id>
T1237

> <smiles>
Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+]([O-])=O

> <pd_targets>
{HBB,BLM,LMNA,CHRM1,TP53,MAPT,PMP22,FFP,CYP3A4,GMNN,TGR,PPAT,RAC1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein","Family A G protein-coupled receptor",Transferase,"Cytoch
rome P450",Hydrolase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Acetylcholine receptors (muscarinic)","CYP3 family","PB: Threonine (T) Peptidases","C44: Phosphoribosyl
 pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair","Cell Cycle","Signal Transduction","Neuronal System","Developmental Biology",Metabolism,"Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR
","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Metabolism of nucleotides","Neutrophil degranulation","Homology Directed Repair"
,"M Phase","GPCR ligand binding","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosy
nthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Nucleobase biosynthesis","Axon guidance","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Biosynthesis of 
DHA-derived SPMs","G1/S Transition","Purine ribonucleoside monophosphate biosynthesis","Semaphorin interactions","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding r
eceptors","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Activation of the pre-replicative complex","Sema4D in semaphorin signaling","Homolog
ous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-l
ike SPMs","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegrada
tion of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{azathioprine,446-86-6,446866,Imuran,Azothioprine,Azathioprin,Azatioprin,Azamun,Azanin,Imurel,Azathiopurine,Azasan,Ccucol,Imurek,Muran,Rorasul,"BW 57-322","BW 57322",NSC-39084,NSC39084,BW-57-322,BW573
22,NCI-C03474,NCIC03474,6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine,6(1Methyl4nitroimidazol5yl)thiopurine,6-((1-methyl-4-nitro,6((1methyl4nitro,S1721,SAM002589938,1500133,Prestw-94,Azathioprine,CPD000
427366,AZATHIOPRINE}

> <pdid>
PD002465

> <targets>
{Others}

> <classes>
{antirheumatic,antineoplastic,Others,immunosuppressant}

> <pubchem_cids>
{2265}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -1.2728    9.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 41 42  2  0
 42 12  1  0
 42 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19722

> <plate>
PLATE 010

> <well>
P6

> <supplier_cmpd_name>
Etoposide

> <ctcr_id>
4351

> <supplier_cmpd_id>
T0132

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26

> <pd_targets>
{TOP2A,ALOX15,TOP2B,SLCO1B3,NCOA1,LMP1,NCOA3,BLM,LMNA,GAA,RECQL,PMP22,POLB,GMNN,APEX1,NPSR1,NFO,MTOR,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor",Isomerase,Oxidoreductase,"Electrochemical transporter",Writer,Hydro
lase,"Family A G protein-coupled receptor",Kinase,Reader,"Nuclear receptor","SLC superfamily of solute carriers","Histone acetyltransferase","Peptide receptor (family A GPCR)","Protein Kinase",Bromodo
main,"Nuclear hormone receptor subfamily 1","SLC21/SLCO family of organic anion transporting polypeptides","SRC family","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"DNA topoisomerases","Eicosanoid turnover","SLC superfamily of solute carriers","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Kina
ses (EC 2.7.x.x)","Nuclear hormone receptors",Lipoxygenases,"SLCO family of organic anion transporting polypeptides","2.3.1.48 Histone acetyltransferases (HATs)","Neuropeptide S receptor",Atypical,"1F
. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"Metabolism of lipids","Post-translational protein modification
","DNA Double-Strand Break Repair","Diseases of metabolism","Nervous system development","Base Excision Repair","Infectious disease","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transi
tion","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Homology Directed Repair","M Phase","Diseases of c
arbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Leishmania infection","Generic Transcription Pathway","G0 and Early G1
","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","PPARA activates gene expression","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania 
parasite growth and survival","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of DPAn-3 
SPMs","SUMOylation of DNA replication proteins","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",
"Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Vepesid J","Epipodophyllotoxin VP-16213","Epipodophyllotoxin VP16213",VP-16,VP16,NSC141540,"Etopophos (Bristol Meyers)","4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside","4'Demethylepipo
dophyllotoxin ethylidene.beta.Dglucoside",BSPBio_001067,BSPBio001067,BSPBio-001067,"BSPBio 001067",KBioGR_000407,KBioGR000407,KBioGR-000407,"KBioGR 000407",KBioSS_000407,KBioSS000407,KBioSS-000407,"KB
ioSS 000407",CHEMBL16671,SCHEMBL5020107,BCBcMAP01_000114,BCBcMAP01000114,BCBcMAP01-000114,"BCBcMAP01 000114",KBio2_0004,KBio20004,KBio2-0004,"KBio2 0004",141540,"NSC 141540",Etoposide}

> <pdid>
PD001532

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{439525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 N   0  0
   -6.4836   -8.2663    0.0000 C   0  0
   -6.4784   -9.7663    0.0000 C   0  0
   -5.1768  -10.5118    0.0000 C   0  0
   -6.4913  -11.2343    0.0000 O   0  0
   -3.8744  -11.2157    0.0000 C   0  0
   -2.5770  -10.4614    0.0000 C   0  0
   -1.2628  -11.1821    0.0000 C   0  0
    0.0193  -10.4036    0.0000 C   0  0
   -0.0138   -8.9040    0.0000 C   0  0
   -1.3290   -8.1829    0.0000 C   0  0
   -2.6112   -8.9614    0.0000 C   0  0
   -3.8804   -9.7573    0.0000 C   0  0
   -3.8856   -8.2573    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
 28 29  1  0
 29 16  1  0
  9 30  2  0
 30  1  1  0
  1 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19723

> <plate>
PLATE 010

> <well>
P7

> <supplier_cmpd_name>
Palosuran

> <ctcr_id>
11737

> <supplier_cmpd_id>
T2058

> <smiles>
c1(nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1)C

> <pd_targets>
{UTS2R,UTS2}

> <pathway_gtopdb>
{"Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Urotensin receptor"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{UTS2R}

> <broad_moa>
{"urotensin receptor antagonist"}

> <synonyms>
{Palosuran,540769-28-6,540769286,ACT-058362,ACT058362,1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4Benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,UNII-U
LD9ZKE457,UNIIULD9ZKE457,ULD9ZKE457,CHEMBL567303,1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,"Palosuran 
(INN)",A,T2058}

> <pdid>
PD012922

> <targets>
{"Urotensin Receptor (GPR14)"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10173280}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19724

> <plate>
PLATE 010

> <well>
P8

> <supplier_cmpd_name>
Nalidixic acid

> <ctcr_id>
705

> <supplier_cmpd_id>
T0909

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12

> <pd_targets>
{CYP1A2,LMNA,GYRA,GYRB,RORC,NFKB1,HSD17B10,BLM,KDM4E,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Other cytosolic protein","Epigenetic regulator",Transporter,"Cytochrome P450",Isomerase,"Nuclear receptor",Oxidoreductase,Eraser,"Primary active
 transporter","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","ATP-binding cassette","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","
Jumonji domain-containing","ABCC subfamily","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","CYP1 family","1F. Retinoic acid-related orphans",
"1.14.11.- Histone demethylases","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Immune System","DNA Repair",Hemostasis,"Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune syste
m","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","M Phase","Generic Transcri
ption Pathway","Signaling by Interleukins","Branched-chain amino acid catabolism","Homology Directed Repair","Response to elevated platelet cytosolic Ca2+","Cytochrome P450 - arranged by substrate typ
e","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Platelet degra
nulation",Xenobiotics,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Aromatic amines can be N-hydroxyla
ted or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reform
ation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"nalidixic acid",389-08-2,389082,Nalidixate,Nalidixin,Nevigramon,Uronidix,NegGram,Innoxalon,Nalidixan,Nalitucsan,Sicmylon,Unaserus,"Nalidic acid","Nalidixinic acid",Wintomylon,Dixiben,Dixinal,Jicsron
,Nalurin,Naxuril,Nogram,Urisal,Cybis,Nalix,1-,1,T0909,SAM002554914,1500756,"Nalidixic acid",CPD000058264,"NALIDIXIC ACID"}

> <pdid>
PD001597

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4421}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -4.4165   -3.9867    0.0000 O   0  0
   -6.3501   -2.2517    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 S   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2235   -6.6267    0.0000 C   0  0
    0.7553   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0
   -1.1812   -9.7838    0.0000 Cl  0  0
   -1.7130   -7.2408    0.0000 C   0  0
   -1.2448   -5.8157    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 17 26  1  0
 26  5  1  0
 26  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19725

> <plate>
PLATE 010

> <well>
P9

> <supplier_cmpd_name>
AZD1981

> <ctcr_id>
252

> <supplier_cmpd_id>
T6399

> <smiles>
CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Sc3ccc(Cl)cc3)c12

> <pd_targets>
{PTGDR2,AKR1B1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Eic
osanoid ligand-binding receptors","Pregnenolone biosynthesis","Prostanoid ligand receptors"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"CRTH receptor antagonist"}

> <synonyms>
{AZD1981,802904-66-1,AZD-1981,"AZD 1981",UNII-2AD53WQ2CX,2AD53WQ2CX,CHEMBL1914489,"2-(4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl)acetic acid","2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-
methyl-1H-indol-1-yl)acetic acid",GTPL7680,SCHEMBL1053662,EX-A662,HMS3653A06,BCP20957,BDBM50357102,MFCD26936340,s7263,ZINC73196066,"1H-Indole-1-acetic acid, 4-(acetylamino)-3-((4-chlorophenyl)thio)-2-
methyl-",AKOS027263775,CCG-268510,CS-4189,DB11946,SB16902,NCGC00386290-04,AC-33100,AC-33101,AK222659,AS-75220,HY-15950,DB-099530,FT-0700366,SW219735-1,Z6201,J-690352,Q27074719,"2-(4-acetamido-3-(4-chl
orophenylthio)-2-methyl-1H-indol-1-yl)acetic acid","4-(acetylamino)-3-((4-chlorophenyl)thio)-2-methyl-1h-indole-1-acetic acid",T6399,S7263}

> <pdid>
PD010376

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11292191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19726

> <plate>
PLATE 010

> <well>
P10

> <supplier_cmpd_name>
Flumequine

> <ctcr_id>
3707

> <supplier_cmpd_id>
T1060

> <smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

> <pd_targets>
{ALD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{flumequine,42835-25-6,42835256,R-802,R802,Apurone,Flumigal,MLS000069546,CHEBI:85269,MFCD00079298,NCGC00018211-03,NCGC0001821103,Flumequinum,Flumequino,Flumiquil,Flumisol,Imequyl,SMR000058826,Flumix,"
R 802 (bactericide)",DSSTox_CID_25623,DSSToxCID25623,DSSTox-CID-25623,"DSSTox CID 25623",DSSTox_RID_81008,DSSToxRID81008,DSSTox-RID-81008,"DSSTox RID 81008",DSSTox_GSID_45623,DSSToxGSID45623,DSSTox-GS
ID-45623,"DSSTox GSID 45623",T1060,1500992,Prestw-204,Flumequine,FLUMEQUINE}

> <pdid>
PD001520

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3374}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -6.7561   -0.5950    0.0000 C   0  0
   -8.1965   -0.1732    0.0000 S   0  0
   -8.5521    1.2841    0.0000 O   0  0
   -9.2810   -1.2094    0.0000 O   0  0
   -9.6362    0.2477    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -4.6067   -3.9313    0.0000 F   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7802    3.0220    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
    9.0685    5.2795    0.0000 C   0  0
   10.3787    3.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19727

> <plate>
PLATE 010

> <well>
P11

> <supplier_cmpd_name>
APD 668

> <ctcr_id>
11705

> <supplier_cmpd_id>
T2088

> <smiles>
O=C(N1CCC(Oc2ncnc3c2cnn3c2ccc(S(=O)(=O)C)cc2F)CC1)OC(C)C

> <pd_targets>
{GPR119,CYP2C9,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Pota
ssium channels","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","CYP2 family: drug metabolising subset","Potassium chann
els","Class A Orphans","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Muscle contraction","Peptide hormone metabolism","Biological oxidations","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase I - Functio
nalization of compounds","Phase 3 - rapid repolarisation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD668,832714-46-2,832714462,"APD 668",APD-668,CHEMBL1775179,SCHEMBL389323,AOB6271,HMS3740O19,AMY10821,BCP10207,EX-A1795,EXA1795,BDBM50343442,MFCD12032117,s6746,ZINC68266967,AKOS026750346,CS-3252,CS3
252,SB16858,NCGC00386765-03,NCGC0038676503,DA-35323,DA35323,HY-15565,HY15565,"JNJ 28630368",JNJ-286303,JNJ286303,T2088}

> <pdid>
PD012556

> <targets>
{GPR119,Cytochrome P450,Potassium Channel}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11705608}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4134    4.4924    0.0000 C   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19728

> <plate>
PLATE 010

> <well>
P12

> <supplier_cmpd_name>
Ellipticine

> <ctcr_id>
4965

> <supplier_cmpd_id>
T1166

> <smiles>
Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14

> <pd_targets>
{LMNA,RECQL,STAT6,KMT2A,NFO,RORC,HIF1A,FFP,KIT,MAPK1,DYRK1A,TP53,CASP1,CYP2C9,LEF,CYP2D6,GMNN,HSD17B10,TDP1,ALDH1A1,PRKACA,LCK,NFKB1,APEX1,MAPT,CYP2C19,ROCK2,CACNA1H,ALOX12,HPGD,CHRM1,PTBP1,GAA,MEN1,C
ASP7,KCNJ3,TOP2A,KDM4E,THPO,CYP3A4,SKA,CYP1A2,HBB,NPSR1,POLB,SMN1,PMP22,MTOR,CYP1A1,NR3C1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Membrane receptor","Secreted protein",Reader,Hydrolase,"Nu
clear receptor",Transferase,Kinase,Protease,"Cytochrome P450",Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Isomerase,Eraser,Bromodomain,"Nuclear hormone receptor su
bfamily 1","Protein Kinase","Cysteine protease","Cytochrome P450 family 2","Metallo protease","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Potassium channels","Lysine dem
ethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 3","Nuclear hormone rece
ptor subfamily 1 group F","TK protein kinase group","CMGC protein kinase group","Cysteine protease CD clan","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 2D","AGC pro
tein kinase group","Monoamine receptor","Inwardly rectifying potassium channel","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Short p
eptide receptor (family A GPCR)","Tudor domain","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein
 kinase PDGFR family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","Cysteine protease C14 family","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 2D6","AGC 
protein kinase PKA family","Tyrosine protein kinase Src family","Cytochrome P450 2C19","AGC protein kinase DMPK family","Acetylcholine receptor","Cysteine protease C1A family","Cytochrome P450 3A4","C
ytochrome P450 1A1","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group C member 1","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamil
y","AGC protein kinase ROCK subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Transcription factors","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and
 proteinases","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","DNA topoisomerases","STAT transcription factors","2.1.1.43 Hist
one methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subs
et","AGC: Containing PKA",PKG,"PKC families","Voltage-gated calcium channels",Lipoxygenases,"Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Potassium channels","1.14.11.- Histone dem
ethylases","CYP3 family","CYP1 family","Neuropeptide S receptor",Atypical,"Steroid hormone receptors","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine
-(Y)-phosphorylation regulated kinase (DYRK) family","C14: Caspase","Protein kinase A (PKA) family","DMPK family","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kina
ses (PIKK) family","3C. 3-Ketosteroid receptors","Receptor tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","Rho kinase","FRAP subfamily","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,Metabolism,"DNA Repair","Neuronal System","Developmental Biology","Signal Transduction"
,"Programmed Cell Death",Hemostasis,"Metabolism of RNA",Mitotic,"Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Diseases of signal transduction by growth facto
r receptors and second messengers","Cell Cycle Checkpoints","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Cytokine Signalin
g in Immune system","Base Excision Repair","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Dis
eases of metabolism",Apoptosis,"Platelet activation","signaling and aggregation","Metabolism of non-coding RNA","M Phase","Cytosolic sensors of pathogen-associated DNA","Generic Transcription Pathway"
,"Cellular response to hypoxia","Signaling by KIT in disease","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compoun
ds","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Mitotic G2-G2/M phases","HIV Infection","Signaling by Interleukins","Resolution 
of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Signali
ng by FGFR","Diseases of carbohydrate metabolism","Intrinsic Pathway for Apoptosis","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Leishmania infection","snRNP Assembly","EGR2 and
 SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","STING mediated induction of host immune responses","Transcriptional regulation by RUNX1","Transcriptional regu
lation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","G0 and Early G1","p53-Dependent G1/S
 DNA damage checkpoint","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","G1/S Transition","Ethanol oxidation","G2/M Transiti
on","Host Interactions of HIV factors","Interleukin-1 family signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic ev
ents","Semaphorin interactions","NCAM signaling for neurite out-growth","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR2
","Glycogen storage diseases","Apoptotic factor-mediated response","GABA receptor activation","Leishmania parasite growth and survival","FOXO-mediated transcription","Mitotic Anaphase","STAT6-mediated
 induction of chemokines","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Dasatinib-resistant KIT mutants"
,"MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"Activation of the pre-replicative complex","Centros
ome maturation","The role of Nef in HIV-1 replication and disease pathogenesis","Interleukin-1 signaling","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Sema4
D in semaphorin signaling","NCAM1 interactions","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","FGFR2 alternative splicing","Glycogen storage disea
se type II (GAA)","Cytochrome c-mediated apoptotic response","GABA B receptor activation","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of maresins","Anti-inflam
matory response favouring Leishmania parasite infection","Regulation of TP53 Activity","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembl
y","MAP kinase activation","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","CYP2E1 reactions","Loss of proteins required for interphase microtubule organizatio
n from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of N
MDARs","Sema4D induced cell migration and growth-cone collapse","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Activation of caspases through apoptosome-mediated cleav
age","Activation of GABAB receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","R
egulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1"
,"Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","ERK/MAPK targets","ER
Ks are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ellipticine,519-23-3,519233,"5,11-Dimethyl-6H-pyrido(4,3-b)carbazole","5,11Dimethyl6Hpyrido(4,3b)carbazole",Elliptisine,"NSC 71795",TCMDC-125546,TCMDC125546,NSC-71795,NSC71795,"ICIG 770","5,11-Dimeth
ylpyrido(4,3-b)carbazole","5,11Dimethylpyrido(4,3b)carbazole",UNII-117VLW7484,UNII117VLW7484,CHEMBL123,MLS000028487,MLS000736786,CHEBI:4776,6H-Pyrido(4,6HPyrido(4,T1166,"NSC 71795
NSC 71795",Ellipticine}

> <pdid>
PD015178

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19729

> <plate>
PLATE 010

> <well>
P13

> <supplier_cmpd_name>
GTPL5846

> <ctcr_id>
12740

> <supplier_cmpd_id>
T2036

> <smiles>
CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1

> <pd_targets>
{GPR84}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-OAU,6OAU,83797-69-7,83797697,GTPL5846,6-n-octylaminouracil,6noctylaminouracil,"6-(octylamino)-1H-pyrimidine-2,4-dione","6(octylamino)1Hpyrimidine2,4dione","2,4(1H,3H)-Pyrimidinedione, 6-(octylamino
)-","2,4(1H,3H)Pyrimidinedione, 6(octylamino)",CHEMBL3827832,"6-(Octylamino)-2,4(1H,3H)-pyrimidinedione","6(Octylamino)2,4(1H,3H)pyrimidinedione","6-n-octyl aminouracil","6noctyl aminouracil",SCHEMBL1
7375502,GTPL-5846,AOB5,T2036}

> <pdid>
PD017728

> <targets>
{GPR84}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{10354234}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1845   -2.6395    0.0000 C   0  0
    2.1790   -3.7526    0.0000 C   0  0
    5.0972    0.1561    0.0000 N   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 N   0  0
    3.3339    2.5831    0.0000 N   0  0
    7.1996    1.6863    0.0000 S   0  0
    7.8081    3.0583    0.0000 C   0  0
    6.9213    4.2691    0.0000 C   0  0
    5.4300    4.1076    0.0000 C   0  0
    9.3004    3.2182    0.0000 C   0  0
   10.1842    2.0063    0.0000 O   0  0
    9.9088    4.5902    0.0000 N   0  0
   11.4011    4.7501    0.0000 C   0  0
   12.2829    3.5366    0.0000 C   0  0
   13.7747    3.6935    0.0000 C   0  0
   14.3848    5.0638    0.0000 C   0  0
   13.5031    6.2773    0.0000 C   0  0
   12.0113    6.1205    0.0000 C   0  0
   11.1316    7.3365    0.0000 O   0  0
   11.7437    8.7059    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19730

> <plate>
PLATE 010

> <well>
P14

> <supplier_cmpd_name>
SW044248

> <ctcr_id>
11598

> <supplier_cmpd_id>
T3181

> <smiles>
c12c(cccc1)c1c(n2CC)nc(nn1)SC(CC)C(=O)Nc1ccccc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{522650-83-5,522650835,SW044248,SW-044248,Oprea1_566576,Oprea1566576,Oprea1-566576,"Oprea1 566576",HMS1615G08,BCP16844,EX-A2360,EXA2360,MFCD03487851,NSC789797,s6747,STK119518,AKOS000716421,CS-5386,CS5
386,MCULE-9026704095,MCULE9026704095,NSC-789797,HY-19637,HY19637,ST094301,"SW 044248",EU-0048121,EU0048121,"SW044248, >=98 (HPLC)",T3181}

> <pdid>
PD056468

> <targets>
{"Topo I"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3152990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -0.0435   -3.3830    0.0000 C   0  0
    1.3788   -3.8597    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    0.9506   -6.4954    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
   -1.1447   -4.9584    0.0000 O   0  0
   -1.4292   -7.5406    0.0000 O   0  0
    3.3368   -5.2925    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    6.2733   -4.6785    0.0000 C   0  0
    7.7415   -4.3715    0.0000 F   0  0
    5.2733   -3.5605    0.0000 C   0  0
    3.8050   -3.8675    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  2  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19731

> <plate>
PLATE 010

> <well>
P15

> <supplier_cmpd_name>
Timapiprant

> <ctcr_id>
6147

> <supplier_cmpd_id>
T2664

> <smiles>
Cc1n(CC(O)=O)c2ccc(F)cc2c1Cc3ccc4ccccc4n3

> <pd_targets>
{PTGDR,PTGDR2,AKR1B1,PTGIR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Metabolism of steroids","Leishmania parasite gro
wth and survival","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Pr
egnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"CRTH receptor antagonist"}

> <synonyms>
{851723-84-7,851723847,OC000459,timapiprant,"2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid","2(5fluoro2methyl3(quinolin2ylmethyl)1Hindol1yl)acetic acid",OC-459,OC459,OC-000459
,UNII-04XB9TB8OL,UNII04XB9TB8OL,04XB9TB8OL,CHEMBL560993,"1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-","1HIndole1acetic acid, 5fluoro2methyl3(2quinolinylmethyl)",2-(5-fluoro-2-me
,2(5fluoro2me,T2664,S2822,Timapiprant}

> <pdid>
PD010557

> <targets>
{GPR,"GPR GPR"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11462174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19732

> <plate>
PLATE 010

> <well>
P16

> <supplier_cmpd_name>
Epirubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
T0125

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 F   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2251   -6.6252    0.0000 O   0  0
   -1.2443   -5.8182    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6160    7.4949    0.0000 C   0  0
   -1.3196    8.2494    0.0000 C   0  0
   -0.0180    7.5039    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 30 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19733

> <plate>
PLATE 010

> <well>
P17

> <supplier_cmpd_name>
Setipiprant

> <ctcr_id>
12741

> <supplier_cmpd_id>
T3520

> <smiles>
C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54

> <pd_targets>
{PTGDR2,PTGER2,PTGDR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","E
icosanoid ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Prostanoid ligand receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Setipiprant,866460-33-5,866460335,ACT-129968,ACT129968,KYTH-105,KYTH105,UNII-BHF20LA2GM,UNIIBHF20LA2GM,BHF20LA2GM,"Setipiprant (USAN:INN)","ACT 129968","Setipiprant(ACT-129968, KYTH-105)","Setipipran
t(ACT129968, KYTH105)","Setipiprant (USAN/INN)",Setipiprant(ACT129968),SCHEMBL3089969,CHEMBL2386081,GTPL10180,D,T3520}

> <pdid>
PD052484

> <targets>
{CRTh2}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{49843471}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19734

> <plate>
PLATE 010

> <well>
P18

> <supplier_cmpd_name>
Hydroxy Camptothecine

> <ctcr_id>
11035

> <supplier_cmpd_id>
T1521

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

> <classes>
{DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{97226}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 S   0  0
    9.5335    5.2939    0.0000 O   0  0
   10.0641    2.7509    0.0000 O   0  0
   10.5328    4.1755    0.0000 C   0  0
    4.1266    5.4915    0.0000 C   0  0
    2.6581    5.1854    0.0000 F   0  0
    4.5953    6.9164    0.0000 F   0  0
    3.1271    6.6100    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1251   -4.3735    0.0000 O   0  0
    5.6608   -1.8315    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19735

> <plate>
PLATE 010

> <well>
P19

> <supplier_cmpd_name>
Fevipiprant

> <ctcr_id>
12742

> <supplier_cmpd_id>
T3965

> <smiles>
Cc1c(c2c(n1Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F)nccc2)CC(=O)O

> <pd_targets>
{PTGDR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Fevipiprant,872365-14-5,872365145,NVP-QAW039,NVPQAW039,QAW039,UNII-2PEX5N7DQ4,UNII2PEX5N7DQ4,2PEX5N7DQ4,"Fevipiprant (INN)","Fevipiprant (USAN:INN)","QAW 039","Fevipiprant (JAN/USAN/INN)",GTPL8995,SC
HEMBL1940595,CHEMBL3137332,QAW-039,HMS3743E19,BCP25015,EX-A2495,EXA2495,BDBM50233520,ZI,T3965}

> <pdid>
PD050538

> <targets>
{CRTh2,Prostaglandin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{23582412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  8  1  0
 32 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19736

> <plate>
PLATE 010

> <well>
P20

> <supplier_cmpd_name>
Mitoxantrone

> <ctcr_id>
6514

> <supplier_cmpd_id>
T6588

> <smiles>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{mitoxantrone,65271-80-9,65271809,Mitoxanthrone,Mitozantrone,DHAQ,Dihydroxyanthraquinone,Mitoxantron,Novantrone,Mitoxantrona,Mitoxantronum,"NSC 279836",UNII-BZ114NVM5P,UNIIBZ114NVM5P,DHAD,NSC279836,NS
C-279836,"Mitoxantrone free base",1,4-Bis(2-(2-hydroxyethylamino)e,4Bis(2(2hydroxyethylamino)e,T6588,279836,Mitoxantrone}

> <pdid>
PD004112

> <targets>
{}

> <classes>
{"Topoisomerase Inhibitor"}

> <pubchem_cids>
{4212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1957    5.9927    0.0000 C   0  0
   -5.1904    7.4927    0.0000 C   0  0
   -3.8888    8.2382    0.0000 C   0  0
   -2.5924    7.4838    0.0000 C   0  0
   -2.5975    5.9838    0.0000 C   0  0
   -3.8991    5.2382    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19737

> <plate>
PLATE 010

> <well>
P21

> <supplier_cmpd_name>
GW 9508

> <ctcr_id>
5079

> <supplier_cmpd_id>
T1781

> <smiles>
OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1

> <pd_targets>
{FFAR1,RORC,PTGER3,ALD,FFAR4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like
 ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group F member 3","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Free fatty acid receptors","1F. Retinoic acid-related orphans","Prostanoid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Integration of energy metabolism","RNA Polymerase II Transcription","Signaling by GPCR","Regulation of insulin secretion","Generic 
Transcription Pathway","GPCR ligand binding","Free fatty acids regulate insulin secretion","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Fatty Acids bound to GPR40 (FFA
R1) regulate insulin secretion","RUNX3 Regulates Immune Response and Cell Migration","Eicosanoid ligand-binding receptors","Free fatty acid receptors","Prostanoid ligand receptors"}

> <broad_targets>
{FFAR1,FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist","G protein-coupled receptor agonist"}

> <synonyms>
{GW9508,885101-89-3,885101893,GW-9508,"GW 9508","3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid","3(4((3Phenoxybenzyl)amino)phenyl)propanoic acid",UNII-4T77GYP2CS,UNII4T77GYP2CS,"Benzenepropanoic 
acid, 4-(((3-phenoxyphenyl)methyl)amino)-","Benzenepropanoic acid, 4(((3phenoxyphenyl)methyl)amino)","3-(4-(3-phenoxybenzylamino)phenyl)propanoic acid","3(4(3phenoxybenzylamino)phenyl)propanoic acid",
4T77GYP2CS,4-(((3-Phenoxyphen,4(((3Phenoxyphen,T1781,S8014}

> <pdid>
PD010267

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11595431}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19738

> <plate>
PLATE 010

> <well>
P22

> <supplier_cmpd_name>
4'-Demethylepipodophyllotoxin

> <ctcr_id>
2409

> <supplier_cmpd_id>
T2937

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEMETHYLEPIPODOPHYLLOTOXI,NCGC00161927-01,NCGC0016192701,Spectrum2_000445,Spectrum2000445,Spectrum2-000445,"Spectrum2 000445",Spectrum3_001965,Spectrum3001965,Spectrum3-001965,"Spectrum3 001965",BSP
Bio_003565,BSPBio003565,BSPBio-003565,"BSPBio 003565",SPECTRUM1505328,SPBio_000490,SPBio000490,SPBio-000490,"SPBio 000490",CHEMBL1723729,SCHEMBL14478772,KBio3_002912,KBio3002912,KBio3-002912,"KBio3 00
2912",CCG-39962,CCG39962,NCGC00161927-02,NCGC0016192702,NCGC00161927-03,NCGC0016192703,BRD-A34380114-001-02-2,BRDA34380114001022,BRD-A34380114-001-03-0,BRDA34380114001030,T2S0029,T2937,1505328,4'-Deme
thylpodophyllotoxin,4'-Demethylepipodophyllotoxin,4'-DEMETHYLEPIPODOPHYLLOTOXIN}

> <pdid>
PD000934

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6710769}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19739

> <plate>
PLATE 011

> <well>
A3

> <supplier_cmpd_name>
Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T3339

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
   10.3872    1.5316    0.0000 C   0  0
    9.0920    0.7751    0.0000 C   0  0
    7.7891    1.5184    0.0000 N   0  0
    7.7816    3.0185    0.0000 C   0  0
    9.0768    3.7750    0.0000 C   0  0
   10.3796    3.0316    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.3186    7.4669    0.0000 C   0  0
   -1.8106    7.6213    0.0000 N   0  0
   -2.4185    6.2500    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 16  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 21  1  0
 10 30  1  0
 30 31  2  0
 31  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19740

> <plate>
PLATE 011

> <well>
A4

> <supplier_cmpd_name>
Entospletinib

> <ctcr_id>
7906

> <supplier_cmpd_id>
T6101

> <smiles>
C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2

> <pd_targets>
{SYK,KIT,FLT3,JAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 
receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases",Mitotic,"Le
ishmania infection","Signaling by KIT in disease","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Leishmania parasite growth and survival","Drug resistance of KIT mutants","Ins
ulin receptor signalling cascade","G1 Phase","Anti-inflammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Cyclin D associated event
s in G1","FCGR3A-mediated IL10 synthesis","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Entospletinib,1229208-44-9,1229208449,GS-9973,GS9973,"6-(1H-Indazol-6-yl)-N-(4-morpholinophenyl)imidazo(1,2-a)pyrazin-8-amine","6(1HIndazol6yl)N(4morpholinophenyl)imidazo(1,2a)pyrazin8amine",UNII-6I3
O3W6O3B,UNII6I3O3W6O3B,gs9973,"GS 9973",6I3O3W6O3B,CHEMBL3265032,"Entospletinib (GS-9973)","Entospletinib (GS9973)",C23H21N7O,6-(1H-indazol-6-yl)-N-(4-morpholin-4-,6(1Hindazol6yl)N(4morpholin4,T6101,S
7523}

> <pdid>
PD010283

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{59473233}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19741

> <plate>
PLATE 011

> <well>
A5

> <supplier_cmpd_name>
Pefloxacin Mesylate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -5.2033   -1.5153    0.0000 N   0  0
   -6.4908   -3.7717    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  2  0
 29 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19742

> <plate>
PLATE 011

> <well>
A6

> <supplier_cmpd_name>
BAY 61-3606

> <ctcr_id>
12743

> <supplier_cmpd_id>
T4263

> <smiles>
COc1ccc(cc1OC)-c1cc2nccn2c(Nc2ncccc2C(N)=O)n1

> <pd_targets>
{CHUK,CSF1R,CDK2,MAP4K2,HIPK4,SYK,PHKG2,KIT,PRKD3,PKN2,MET,CDK1,PRKD2,PIM3,MKNK2,CLK4,PLK4,ROCK2,PIM2,SLK,STK3,GSK3A,FLT3,ROCK1,CAMK2G,DYRK1A,NEK4,HIPK2,PBK,MAP4K4,CLK2,MAPK1,CDK5,AURKB,IRAK1,CDC7,GSK
3B,MINK1,DYRK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","CAMK protein kinase group","AGC protein kinase group","TK
L protein kinase group","Other protein kinase IKK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","T
yrosine protein kinase Syk family","CAMK protein kinase PHk family","CAMK protein kinase PKD family","AGC protein kinase PKN family","Tyrosine protein kinase Met family","CAMK protein kinase PIM famil
y","CAMK protein kinase MAPKAPK family","CMGC protein kinase CLK family","Other protein kinase PLK family","AGC protein kinase DMPK family","CMGC protein kinase GSK family","CAMK protein kinase CAMK2 
family","Other protein kinase NEK family","Other protein kinase TOPK family","CMGC protein kinase MAPK family","Other protein kinase AUR family","TKL protein kinase IRAK family","Other protein kinase 
CDC7 family","CMGC protein kinase CDC2 subfamily","STE protein kinase KHS subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase ROCK subfamily","STE p
rotein kinase SLK subfamily","STE protein kinase MST subfamily","CMGC protein kinase Dyrk1 subfamily","STE protein kinase MSN subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"
,"CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","Other protein kinases","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","STE20 family","Dual-
specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosphorylase kinase (PHK) family","Protein kinase D (PKD) family","Protein kinase N (PKN) family","PIM family","MAPK-Activate
d Protein Kinase (MAPKAPK) family","CLK family","DMPK family","Glycogen synthase kinase (GSK) family","CAMK2 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","IKK 
family","Receptor tyrosine kinases (RTKs)","CDK1 subfamily","KHS subfamily","HIPK subfamily","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Polo-like kinase (PLK) family","Rho kinase","SLK s
ubfamily","MST subfamily","GSK subfamily","Dyrk1 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TOPK family","MSN subfamily","ERK subfamily","CDK5 subfamily","Aurora kinase 
(Aur) family","Interleukin-1 receptor-associated kinase (IRAK) family","CDC7 family","Dyrk2 subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Type X RTKs: HGF (hepatocyte
 growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Developmental Biology","Cell Cycle","Neuronal System","Cellular responses to external stimuli","Innate Immu
ne System","RNA Polymerase II Transcription","Infectious disease","Metabolism of carbohydrates","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids
","Signaling by Rho GTPases","Nervous system development",Mitotic,"Signaling by Hippo","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Cellular responses to stress","
Toll-like Receptor Cascades","Generic Transcription Pathway","Leishmania infection","Glycogen metabolism","Signaling by KIT in disease","Sphingolipid metabolism","RHO GTPase Effectors","Axon guidance"
,"Regulation of mitotic cell cycle","Mitotic G2-G2/M phases","SARS-CoV Infections","Signaling by Insulin receptor","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase a
nd G1/S transition","Cellular Senescence","M Phase","Toll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","Leishmania parasite growth and sur
vival","Glycogen breakdown (glycogenolysis)","Drug resistance of KIT mutants","Sphingolipid de novo biosynthesis","RHO GTPases activate PKNs","Semaphorin interactions","APC/C-mediated degradation of c
ell cycle proteins","G2/M Transition","SARS-CoV-1 Infection","Insulin receptor signalling cascade","Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Oxidative Stress Induced Se
nescence","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","G1/S Transition","MyD88-independent TLR4 cascade","Regulation of TP53 Activity","Anti-inflammatory response favouring 
Leishmania parasite infection","Dasatinib-resistant KIT mutants","Sema4D in semaphorin signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Centrosome maturation"
,"SARS-CoV-1 Genome Replication and Transcription","IRS-mediated signalling","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Activation of the p
re-replicative complex","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Expression and Degradation","FCGR3A-mediated IL10 synthesis","Sema4D mediated inhibition of cell attachment and migra
tion","APC/C:Cdc20 mediated degradation of mitotic proteins","Loss of proteins required for interphase microtubule organization from the centrosome","Sema4D induced cell migration and growth-cone coll
apse","Replication of the SARS-CoV-1 genome","PI3K Cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","MA
P kinase activation","Separation of Sister Chromatids","IKK complex recruitment mediated by RIP1","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satis
fation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TA
K1 mediates p38 MAPK activation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"AY 61360","BAY 61-3606","BAY 613606",732983-37-8,732983378,"BAY-61-3606 free base","BAY613606 free base",UNII-61G8S0H9KX,UNII61G8S0H9KX,BAY-613606,BAY613606,BAY61-3606,61G8S0H9KX,CHEMBL1190711,"Syk 
inhibitor IV",CHEMBL1242100,Kinome_3125,Kinome3125,Kinome-3125,"Kinome 3125",cc-526,cc526,SCHEMBL373774,"BAY 61-3606 free base","BAY 613606 free base",GTPL9693,CHEBI:91426,DTXSID101017352,H,T4263}

> <pdid>
PD038979

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{10200390}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  0  0            999 V2000
   15.4003    1.1322    0.0000 Cl  0  0
   12.9003    1.1322    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 10  1  0
 34 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19743

> <plate>
PLATE 011

> <well>
A7

> <supplier_cmpd_name>
Mitoxantrone hydrochloride

> <ctcr_id>
1609

> <supplier_cmpd_id>
T0158

> <smiles>
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW38,"RESTW 38",AKOS015896216,AKOS015896367,FT-0628954,FT0628954,"FT 0628954",A835043,"Mitoxantrone hydrochloride",70476-82-3,70476823,"70476 82 3","Mitoxantrone dihydrochloride","Mitoxantrone HCl
",Novantrone,Novantron,"Mitoxantrone (dihydrochloride)","Mitoxantrone 2HCl",Mitozantrone,"MITOXANTHRONE HYDRO",T0158,1503278,Prestw-385,"MITOXANTHRONE HYDROCHLORIDE"}

> <pdid>
PD004112

> <targets>
{PKC,Topoisomerase}

> <classes>
{antineoplastic,Cell Cycle/DNA Damage,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{45108240,51082}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  3
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    6.5929    4.6844    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 N   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 N   0  0
    5.6590   -1.8298    0.0000 C   0  0
   10.0954    0.0023    0.0000 Br  0  5
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
M  CHG  2   3   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19744

> <plate>
PLATE 011

> <well>
A8

> <supplier_cmpd_name>
YM155

> <ctcr_id>
2044

> <supplier_cmpd_id>
T2111

> <smiles>
CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]

> <pd_targets>
{REP,PAK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Coronavirus (CoV) protein
s","STE20 family","PAKA subfamily"}

> <pathway_reactome>
{Disease,"Developmental Biology","Infectious disease","Nervous system development","SARS-CoV Infections","Axon guidance","SARS-CoV-2 Infection","EPH-Ephrin signaling","SARS-CoV-2 Genome Replication an
d Transcription","EPHB-mediated forward signaling","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{BIRC5}

> <broad_moa>
{"survivin inhibitor"}

> <synonyms>
{781661-94-7,781661947,"Sepantronium bromide",YM155,YM-155,"Ym 155","YM155 (Sepantronium Bromide)",UNII-7H5Q4J1CM5,UNII7H5Q4J1CM5,7H5Q4J1CM5,"Sepantronium bromide (USAN:INN)","sepantronii bromidum","b
romuro de sepantronio","bromure de sepantronium",MLS006010288,SCHEMBL727997,S1130,"Sepantronium (bromide)"}

> <pdid>
PD003332

> <targets>
{Survivin}

> <classes>
{Apoptosis}

> <pubchem_cids>
{11178236}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0  1  0  0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0  2  0  0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0  2  0  0  0
   -1.3144  -14.2548    0.0000 O   0  0
   -0.0162  -15.0079    0.0000 C   0  0
   -0.0161  -16.5079    0.0000 C   0  0
    1.2830  -17.2579    0.0000 C   0  0
    2.5820  -16.5079    0.0000 C   0  0
    2.5820  -15.0079    0.0000 C   0  0
    1.2830  -14.2579    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0  2  0  0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 24 32  1  0
 32 33  1  6
 32 34  1  0
 34 20  1  0
 18 35  1  0
 35 13  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 10  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41  3  1  0
 41  7  2  0
 15 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19745

> <plate>
PLATE 011

> <well>
A9

> <supplier_cmpd_name>
Pirarubicin

> <ctcr_id>
7107

> <supplier_cmpd_id>
T6628

> <smiles>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](OC6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{KMT2A,MEN1,BLM,HTT,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F"
,"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homology Directed Repair","Transcriptional regulatio
n by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","RUNX1 regulates genes involved in
 megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","H
omologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{HPADRIAMYCI,Therarubicin,pirarubicin,THP-ADM,THPADM,Theprubicin,72496-41-4,72496414,Pinorubicin,Pinorubin,"Pirarubicin, >=95 (HPLC)",SR-01000944915,SR01000944915,SR-01000944915-1,SR010009449151,S1393
,Pirarubicin}

> <pdid>
PD014438

> <targets>
{Topoisomerase}

> <classes>
{}

> <pubchem_cids>
{6917695}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    7.9464    8.9883    0.0000 C   0  0
    8.9535    7.8767    0.0000 C   0  0
   10.4197    8.1936    0.0000 O   0  0
    8.4937    6.4481    0.0000 O   0  0
    7.0267    6.1311    0.0000 C   0  0
    7.4856    7.5591    0.0000 C   0  0
    6.0196    7.2427    0.0000 C   0  0
    6.5669    4.7024    0.0000 C   0  0
    5.0999    4.3854    0.0000 C   0  0
    4.6401    2.9568    0.0000 C   0  0
    5.6472    1.8451    0.0000 O   0  0
    3.1731    2.6397    0.0000 C   0  0
    2.1660    3.7514    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    5.0957    0.0000    0.0000 O   0  0
    3.6320    4.0678    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 29 35  1  0
 22 36  1  0
 18 37  1  0
 17 38  1  0
 15 39  1  0
 12 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19746

> <plate>
PLATE 011

> <well>
A10

> <supplier_cmpd_name>
Cucurbitacin IIA

> <ctcr_id>
12744

> <supplier_cmpd_id>
T3S1471

> <smiles>
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3S1471,"Cucurbitacin IIA"}

> <pdid>
PD088071

> <targets>
{Survivin,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT signaling}

> <pubchem_cids>
{14165743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19747

> <plate>
PLATE 011

> <well>
A11

> <supplier_cmpd_name>
Enoxacin

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.9994   -6.2573    0.0000 C   0  0
    5.8476   -4.7650    0.0000 C   0  0
    6.9656   -3.7650    0.0000 C   0  0
    8.4307   -4.0782    0.0000 C   0  0
    8.8921   -5.5055    0.0000 O   0  0
    9.4370   -2.9648    0.0000 N   0  0
   10.9047   -3.2786    0.0000 C   0  0
   11.9110   -2.1651    0.0000 C   0  0
   13.3786   -2.4790    0.0000 N   0  0
   14.3850   -1.3655    0.0000 C   0  0
   15.8518   -1.6791    0.0000 C   0  0
   13.8432   -3.9061    0.0000 C   0  0
   15.3104   -4.2181    0.0000 C   0  0
    6.3600   -2.3926    0.0000 C   0  0
    7.1066   -1.0916    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 S   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 C   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    4.5510   -4.0107    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  2  0
 32 22  1  0
 21 33  2  0
 33 34  1  0
 34 35  2  0
 35 19  1  0
 35 36  1  0
 36 37  1  0
 37 18  1  0
 37 38  2  0
 16 39  1  0
 39  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19748

> <plate>
PLATE 011

> <well>
A12

> <supplier_cmpd_name>
Amcasertib

> <ctcr_id>
12745

> <supplier_cmpd_id>
T3995

> <smiles>
Cc1c(C(=O)NCCN(CC)CC)c(C)c(/C=C\2/c3cc(c4csc(c5ccccc5)n4)ccc3NC2=O)[nH]1

> <pd_targets>
{PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by PDGFR in disease","Drug resistance of PDGFR mutants","Imatinib-resistant PDGFR mutants"}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{Amcasertib,BBI503,UNII-GLY8ABW25V,UNIIGLY8ABW25V,GLY8ABW25V,1129403-56-0,1129403560,"Amcasertib (INN)","Amcasertib (USAN:INN)","Amcasertib (USAN)","Amcasertib (USAN/INN)",CHEMBL3707349,SCHEMBL1302833
7,DB14866,SB18841,AC-32582,AC32582,J3.505.098A,D10903,Q27279170,T3995}

> <pdid>
PD064943

> <targets>
{"Stemness kinase"}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{25190990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 O   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19749

> <plate>
PLATE 011

> <well>
A13

> <supplier_cmpd_name>
Bimolane

> <ctcr_id>
11645

> <supplier_cmpd_id>
T3481

> <smiles>
N1(C(=O)CN(CC1=O)CCN1CC(=O)N(C(=O)C1)CN1CCOCC1)CN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bimolane,74550-97-3,74550973,AT-1727,AT1727,UNII-25O7OKR315,UNII25O7OKR315,25O7OKR315,"AT1727;AT 1727;Bimolane; NSC 351358","CCRIS 7574","NSC 351358","1,2-Bis(4-morpholinomethyl-3,5-dixoxpiperazinyl)
ethane","1,2Bis(4morpholinomethyl3,5dixoxpiperazinyl)ethane","1,2-Bis(4-morpholinomethyl-3,5-dioxopiperazinyl)-ethane","1,2Bis(4morpholinomethyl3,5dioxopiperazinyl)ethane",4,4'-Ethyle,4'Ethyle,T3481}

> <pdid>
PD065311

> <targets>
{"Topo II"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{100708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19750

> <plate>
PLATE 011

> <well>
A14

> <supplier_cmpd_name>
Splitomicin

> <ctcr_id>
11656

> <supplier_cmpd_id>
T6678

> <smiles>
O=C1CCc2c3ccccc3ccc2O1

> <pd_targets>
{SIRT1,HSD17B10,CYP2C9,CYP1A2,SIR2,CYP2C19,HPGD,GLA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Cytochrome P450",Hydrolase,"Histone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 1","HDAC class III","Cytochrome P450 family 2C
","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","3.5.1.- Histone deacetylases (HDACs)","CYP2 family: drug metabolising subset","CYP1 family","Prostaglandin synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Generic Transcription Pathwa
y","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","FOXO-mediated transcription"
,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Regulation of FOXO transcriptional activity by acetylation",Xenobiotics,"Biosynthesis
 of D-series resolvins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{5690-03-9,5690039,Splitomycin,"1,2-Dihydro-3H-naphtho(2,1-b)pyran-3-one","1,2Dihydro3Hnaphtho(2,1b)pyran3one",1H-benzo(f)chromen-3(2H)-one,1Hbenzo(f)chromen3(2H)one,"1,2-dihydrobenzo(f)chromen-3-one"
,"1,2dihydrobenzo(f)chromen3one",CHEMBL86537,CHEBI:75272,MFCD08705254,"1H,2H,3H-naphtho(2,1-b)pyran-3-one","1H,2H,3Hnaphtho(2,1b)pyran3one",1,2-dihydro-3h-benzo(f)chro,2dihydro3hbenzo(f)chro,T6678,Spl
itomicin}

> <pdid>
PD000464

> <targets>
{SIRT2p}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{5269}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6053    7.5009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19751

> <plate>
PLATE 011

> <well>
A15

> <supplier_cmpd_name>
Ofloxacin

> <ctcr_id>
6437

> <supplier_cmpd_id>
T0902

> <smiles>
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{GYRA,POLB,SKA,KDM4E,RCE1,SLC47A1,PARC,PARE,GYRB,HSD17B10,ALDH1A1,HPGD,ALB,STE24,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,TOP2A,CHRM1
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Isomerase,Kinase,Eraser,Protease,"Electrochemical transporter","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Jumonji domain-c
ontaining","Metallo protease unclassified clan","SLC47 family of multidrug and toxin extrusion transporters","Metallo protease M79 family","Secreted protein","Ion channel",Oxidoreductase,"Ligand-gated
 ion channel","GABA-A receptor","Serine protease","Metallo protease MAE clan","Serine protease PA clan","Metallo protease M48A subfamily","Serine protease S1A subfamily","Membrane receptor","Family A 
G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","M-: Metallo (M) Peptidases","SLC47 family of mul
tidrug and toxin extrusion transporters","M79: Prenyl protease 2","Eicosanoid turnover","DNA topoisomerases","Prostaglandin synthases",Receptors,"G protein-coupled receptors","Acetylcholine receptors 
(muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Transport of small molecules","Base Excision Repair","MAPK family signaling cascades","SLC-mediated transmembrane transport","Resolution of Abasic Sites (AP sites)
","MAPK1/MAPK3 signaling","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RAF/MAP kinase ca
scade","PCNA-Dependent Long Patch Base Excision Repair","RAS processing",Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids",Mitotic,"Bra
nched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Mitotic G1 phase and G1/S transition
","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","G0 and Early G1","Biosynthesis of D-series resolvins","Recycling of bile acids and salts","Transcription 
of E2F targets under negative control by DREAM complex","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine rece
ptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{ofloxacin,82419-36-1,82419361,Floxin,Ofloxacine,Tarivid,Ocuflox,OFLX,Ofloxacino,Ofloxacinum,Exocin,Hoe-280,Hoe280,DL-8280,DL8280,"Floxin otic","HOE 280",Oxaldin,Dextrofloxacin,DL-ofloxacin,DLofloxaci
n,CHEBI:7731,Oflocet,Visiren,CHEMBL4,MFCD00226105,MLS000028749,Ofloxacina,Ofl,SAM002264629,1502044,Prestw-237,CPD000058192,OFLOXACIN,Ofloxacin}

> <pdid>
PD001207

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4583,3288597}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    8.9915   -3.7089    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    1.2413   -5.3885    0.0000 C   0  0
    0.2394   -6.5048    0.0000 N   0  0
   -1.2255   -6.8179    0.0000 C   0  0
   -2.3421   -5.8189    0.0000 C   0  0
   -3.7683   -6.2863    0.0000 N   0  0
   -4.8877   -5.2877    0.0000 C   0  0
   -6.3121   -5.7577    0.0000 C   0  0
   -6.6173   -7.2264    0.0000 N   0  0
   -5.4980   -8.2250    0.0000 C   0  0
   -4.0736   -7.7550    0.0000 C   0  0
   -1.3800   -8.3099    0.0000 C   0  0
   -0.0087   -8.9179    0.0000 S   0  0
    0.9914   -7.8027    0.0000 C   0  0
    2.4581   -7.4885    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 25 11  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 35 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19752

> <plate>
PLATE 011

> <well>
A16

> <supplier_cmpd_name>
SRT1720

> <ctcr_id>
350

> <supplier_cmpd_id>
T2412

> <smiles>
Cl.O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5

> <pd_targets>
{SIRT2,SIRT1,SIRT3,SLC6A2,ADRA2A,CHRM2,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Transporter,"Membrane receptor",Eraser,"Electrochemical transporter","Family A G protein-coupled receptor","Histone deacetylase","SLC superfamily of solute carriers","Small mol
ecule receptor (family A GPCR)","HDAC class III","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","3.5.1.- Histone deacetylases (HDACs)","SLC6 neurotransmitter transport
er family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Signaling by GPCR","M Phase","Generic
 Transcription Pathway","SLC transporter disorders","GPCR ligand binding","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Amine l
igand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1001645-58-4,1001645584,SRT1720,"SRT1720 HCl","SRT 1720 Hydrochloride","SRT 1720 (Hydrochloride)","SRT1720 xHydrochloride","SRT1720 Hydrochloride","SRT-1720 xhydrochloride","SRT1720 xhydrochloride",c
c-265,cc265,MLS006011149,"SRT 1720 HCl",QCR-61,QCR61,SCHEMBL16372055,DTXSID80649411,BCP01774,SRT,T5124,T2412,S1129,"SRT 1720 dihydrochloride(925434-55-5(free base))"}

> <pdid>
PD050847

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{25232708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  3  1  0
 21 15  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19753

> <plate>
PLATE 011

> <well>
A17

> <supplier_cmpd_name>
SN-38

> <ctcr_id>
5155

> <supplier_cmpd_id>
T1703

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{KMT2A,MEN1,RORC,TOP1,CYP3A4,ABCG2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3",Enzyme,Transporter,Isomerase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCG subfamily","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,Transporters,"DNA topoisomerases","Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCG sub
family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration","Metabol
ism of proteins",Metabolism,"Post-translational protein modification","Metabolism of lipids","Abacavir transport and metabolism",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)"
,"Abacavir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Biosynthesis of
 maresin-like SPMs"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{N3,130144-34-2,130144342,LSM-6189,LSM6189,CHEMBL10206,SCHEMBL733477,SCHEMBL13420265,CHEBI:94969,AMY4248,HMS3269N09,CE0031,STL452994,AKOS015900553,"(R)-7-Ethyl-10-Hydroxy Camptothecin","(R)7Ethyl10Hyd
roxy Camptothecin","rac-4,11-Diethyl-9-hydroxycamptothecin","rac4,11Diethyl9hydroxycamptothecin",SY013197,FT-0630943,FT0630943,FT-0674607,FT0674607,FT-0674608,FT0674608,BRD,S4908,SN-38}

> <pdid>
PD003690

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4014291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 S   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 N   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19754

> <plate>
PLATE 011

> <well>
A18

> <supplier_cmpd_name>
Tenovin-3

> <ctcr_id>
11444

> <supplier_cmpd_id>
T1873

> <smiles>
CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc1ccc(N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ENOVIN,Tenovin-3,Tenovin3,1011301-27-1,1011301271,QC-514,QC514,1-(4-Amino-phenyl)-3-(4-tert-butyl-benzoyl)-thiourea,1(4Aminophenyl)3(4tertbutylbenzoyl)thiourea,N-((4-aminophenyl)carbamothioyl)-4-(ter
t-butyl)benzamide,N((4aminophenyl)carbamothioyl)4(tertbutyl)benzamide,"Benzamide, N-(((4-aminophenyl)amino)thioxomethyl)-4-(1,1-dimethylethyl)-","Benzamide, N(((4aminophenyl)amino)thioxomethyl)4(1,1di
methylethyl)",N-((4-aminophenyl)carbamothioy,N((4aminophenyl)carbamothioy,T1873}

> <pdid>
PD018611

> <targets>
{SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{24772097}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 49  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 18 34  1  0
 34 35  2  0
 35  3  1  0
 35 15  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19755

> <plate>
PLATE 011

> <well>
A19

> <supplier_cmpd_name>
Irinotecan

> <ctcr_id>
5530

> <supplier_cmpd_id>
T6228

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LSM-4269,LSM4269,CHEMBL10456,SCHEMBL12313065,CHEBI:93762,STL483712,AKOS037483529,NCGC00167833-01,NCGC0016783301,FT-0602416,FT0602416,Q27165452,T6228,S1198,Irinotecan}

> <pdid>
PD009733

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{3750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 C   0  0
  -11.6978    5.2390    0.0000 C   0  0
  -12.9970    4.4896    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19756

> <plate>
PLATE 011

> <well>
A20

> <supplier_cmpd_name>
Tenovin-6

> <ctcr_id>
7941

> <supplier_cmpd_id>
T1818

> <smiles>
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2,SIRT3}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{ENOVIN,Tenovin-6,Tenovin6,1011557-82-6,1011557826,"Tenovin 6",CHEMBL595354,CHEBI:77729,MFCD11976906,C25H34N4O2S,"Tnv 6",SCHEMBL907478,"US8501991, Tenovin 6",BDBM99917,AOB3690,DTXSID50647242,EX-A350,E
XA350,HMS3648C14,HMS3652F12,BCP08547,2064AH,ZINC43196009,AKOS026750220,CCG-20869,CCG20869,T1818,S4900}

> <pdid>
PD010667

> <targets>
{Autophagy,Dihydroorotate Dehydrogenase,MDM-2/p53,Sirtuin}

> <classes>
{Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24772043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    8.8990   -2.2487    0.0000 H   0  3
    6.3990   -2.2487    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27  5  1  0
 27 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19757

> <plate>
PLATE 011

> <well>
A21

> <supplier_cmpd_name>
Lomefloxacin

> <ctcr_id>
314

> <supplier_cmpd_id>
T1444

> <smiles>
[H+].[Cl-].CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <pd_targets>
{KDM4E,ALDH1A1,HSD17B10,HPGD,NFO,PMP22,PARC,GYRA,TOP2A,GYRB,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor",Eraser,Oxidoreductase,Hydrolase,Isomerase,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor 
(family A GPCR)","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine rece
ptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system development",Mitotic,"
Signaling by GPCR","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","
Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Lomefloxacin hydrochloride",98079-52-8,98079528,Maxaquin,"Lomefloxacin HCl",Okacyn,Bareon,Uniquin,Ny-198,Ny198,SC-47111,SC47111,"Lomefloxacin (hydrochloride)",MFCD00214312,CHEBI:6518,"Lomefloxacin h
ydrochloride (Maxaquin)",Mazaquin,DSSTox_CID_25527,DSSToxCID25527,DSSTox-CID-25527,"DSSTox CID 25527",T1625,T1444,1502037,Prestw-238,Lomefloxacin,"LOMEFLOXACIN HYDROCHLORIDE"}

> <pdid>
PD009609

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{68624,57516048}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4903   -8.2457    0.0000 C   0  0
    5.1926   -7.4935    0.0000 C   0  0
    5.1956   -5.9927    0.0000 C   0  0
    3.8979   -5.2404    0.0000 O   0  0
    6.4964   -5.2441    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    3.8918   -8.2421    0.0000 C   0  0
    3.8865   -9.7421    0.0000 C   0  0
    2.5849  -10.4876    0.0000 C   0  0
    1.2885   -9.7332    0.0000 C   0  0
    1.2936   -8.2332    0.0000 C   0  0
    2.5952   -7.4877    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 23 18  1  0
 10 24  2  0
 24  6  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19758

> <plate>
PLATE 011

> <well>
A22

> <supplier_cmpd_name>
Salermide

> <ctcr_id>
8256

> <supplier_cmpd_id>
T3953

> <smiles>
CC(C(=O)Nc1cccc(N\C=C\2/C(=O)C=Cc3ccccc23)c1)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1105698154,1105698_15_4,"1105698 15 4",CHEMBL597845,N-(3-((2-oxo-1-naphthalenylidene)methylamino)phenyl)-2-phenylpropanamide,N(3((2oxo1naphthalenylidene)methylamino)phenyl)2phenylpropanamide,N_(3_((2
_oxo_1_naphthalenylidene)methylamino)phenyl)_2_phenylpropanamide,"N (3 ((2 oxo 1 naphthalenylidene)methylamino)phenyl) 2 phenylpropanamide",Salemide,SCHEMBL8103931,"Salermide, >=98 (HPLC)",SCHEMBL1644
5054,CHEBI:94426,AOB5646,DTXSID70693943,HMS3648G04,BCP19469,EX-A1238,EXA1238,EX_A1238,"EX A1238",2029AH,BDBM5030,13178,salermide}

> <pdid>
PD065022

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135659046}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3167    8.2533    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19759

> <plate>
PLATE 011

> <well>
B3

> <supplier_cmpd_name>
Piperlongumine

> <ctcr_id>
2051

> <supplier_cmpd_id>
T6947

> <smiles>
COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC

> <pd_targets>
{ALDH1A1,MAPT,RORC,MAPK1,TP53,STAT3,CYP3A4,AMPC,TXNRD1,MITF,PAX8}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1","Protein Kin
ase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pro
tein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Transcription factors","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","STAT transcription factors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"Metabolism of proteins","Biological oxidations","Transmission across Chemical Synapses","RNA Polym
erase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational pr
otein modification","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","G1/S DNA
 Damage Checkpoints","Signaling by FGFR in disease","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","
Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Signaling by FGFR1 in disease","Biosynthesis of DHA-derived SPMs","Transcriptiona
l Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membran
e","p53-Dependent G1 DNA Damage Response","FGFR1 mutant receptor activation","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","SUMOylation of transcription factors","Activation of AMPK down
stream of NMDARs","MAP kinase activation","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases
","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Piplartine,20069-09-4,20069094,Piperlongumin,UNII-SGD66V4SVJ,UNIISGD66V4SVJ,"(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one","(E)1(3(3,4,5trimethoxyphenyl)acryloyl)5,6dihydro
pyridin2(1H)one",CHEBI:8241,SGD66V4SVJ,MFCD00075706,ST079382,BRD2293,Piplartin,BRD-2293,PPLGM,(E)-1-(3-(3,(E)1(3(3,4,5-Trimethox,5Trimethox,T6947,1505135,PIPLARTINE,Piperlongumine}

> <pdid>
PD000606

> <targets>
{Apoptosis,Autophagy,Bacterial,ERK,Ferroptosis,Reactive Oxygen Species}

> <classes>
{anti-asthma,antibronchitis,Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,MAPK/ERK Pathway,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{637858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  3
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  5
   -2.5981    1.5000    0.0000 O   0  5
    7.6968   -0.7500    0.0000 C   0  0
    7.6968    0.7500    0.0000 C   0  0
    6.3978    1.5000    0.0000 C   0  0
    5.0987    0.7500    0.0000 N   0  3
    5.0987   -0.7500    0.0000 C   0  0
    6.3978   -1.5000    0.0000 C   0  0
    3.7997   -1.5000    0.0000 S   0  5
    3.7997    1.5000    0.0000 O   0  5
   10.1968    0.0000    0.0000 Zn  0  2
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 12 16  1  0
M  CHG  7   4   1   7  -1   8  -1  12   1  15  -1  16  -1  17   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19760

> <plate>
PLATE 011

> <well>
B4

> <supplier_cmpd_name>
Zinc pyrithione

> <ctcr_id>
7274

> <supplier_cmpd_id>
T0502

> <smiles>
C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]

> <pd_targets>
{KCNQ2,LMNA,RORC,ALDH1A1,REP,KCNQ4,HTT,KMT2A,TDP1,MAPK1,TP53,HSD17B10,KCNQ5,HIF1A,HPGD,KCNQ1,TSHR,ALOX12,FFP,ALOX15,LEF,CA13,MAPT,CA12,CA5A,CA6,CA3,CA7,CA5B,CA14,KDM4E,ALD,USP2,CA9,GAPDH,ALDOA,CA4}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Epigenetic regulator","Membrane receptor","Other cytosolic protein","Voltage-gated ion channel",Protease,"N
uclear receptor",Oxidoreductase,Reader,Hydrolase,Kinase,"Family A G protein-coupled receptor",Transferase,Lyase,Eraser,"Potassium channels","Cysteine protease","Nuclear hormone receptor subfamily 1",B
romodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Metallo protease","Lysine demethylase","Voltage-gated potassium channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily
 1 group F","CMGC protein kinase group","Glycohormone receptor","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F mem
ber 3","CMGC protein kinase MAPK family","Metallo protease M34 family","Cysteine protease C19 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Anti-infective targets","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosa
noid turnover","G protein-coupled receptors","Carbonic anhydrases","Peptidases and proteinases","Potassium channels","1F. Retinoic acid-related orphans","Viral protein targets","2.1.1.43 Histone methy
ltransferases (HMTs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","Glycoprotein hormone receptors",Lipoxygenases,"1.14.11.- Histone demethylases","CA: Cysteine (C) Peptid
ases","Voltage-gated potassium channels","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","DNA Repair","Immune System","Cellular responses to external stimuli","Muscle contraction",
Hemostasis,"Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Biological oxidations","Infectious disease","Potassium Channels","DNA Double-Strand Br
eak Repair","Innate Immune System","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Cellular responses to stress","Metabolism of lipids","Cardiac conduction","Reversible hydration
 of carbon dioxide","Transmission across Chemical Synapses","Metabolism of carbohydrates","Platelet activation","signaling and aggregation","O2/CO2 exchange in erythrocytes","Axon guidance","M Phase",
"Generic Transcription Pathway","Phase I - Functionalization of compounds","SARS-CoV Infections","Voltage gated Potassium channels","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","G1
/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 2 - plateau phase","Leishmania infec
tion","Uptake and actions of bacterial toxins","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Response to elevated platelet cytosolic Ca2+","Erythrocytes take 
up carbon dioxide and release oxygen","L1CAM interactions","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Ethanol oxidation","SARS-CoV-1 Infection","Transcriptional Regulation
 by MECP2","Transcriptional regulation by RUNX1","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Al
pha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Activation of NMDA receptors and postsynap
tic events","Transcriptional Regulation by TP53","Regulation of gene expression by Hypoxia-inducible Factor",Gluconeogenesis,"Platelet degranulation","SARS-CoV-2 Infection","Interaction between L1 and
 Ankyrins","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-1 Genome Replication and Transcription","Regulation of MECP2 expression and activity","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Biosynthesis of D-series resolvins","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcrip
tion","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis o
f DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Replication of the SARS-
CoV-2 genome","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation
","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Zinc pyrithione","Zinc Pyrithione Powder",NCGC00091933-01,NCGC0009193301,NCGC00183121-01,NCGC0018312101,DSSTox_CID_6314,DSSToxCID6314,DSSTox-CID-6314,"DSSTox CID 6314",DSSTox_RID_78100,DSSToxRID7810
0,DSSTox-RID-78100,"DSSTox RID 78100",C10H8N2O2S2Zn,DSSTox_GSID_26314,DSSToxGSID26314,DSSTox-GSID-26314,"DSSTox GSID 26314","1-Hydroxypyridine-2-thione zinc","1Hydroxypyridine2thione zinc","zinc bis(2
-thioxopyridin-1(2H)-olate)","zinc bis(2thioxopyridin1(2H)olate)",CAS-13463-41-7,CAS13463417,Kopthio,S4075,"Zinc Pyrithione"}

> <pdid>

> <targets>
{"Proton Pump"}

> <classes>
{}

> <pubchem_cids>
{26041}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19761

> <plate>
PLATE 011

> <well>
B5

> <supplier_cmpd_name>
4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

> <ctcr_id>
12746

> <supplier_cmpd_id>
T1363

> <smiles>
COC1=C(C#N)C(=O)NC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXY2OXO,21642-98-8,21642988,"4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile","4Methoxy2oxo1,2dihydropyridine3carbonitrile","4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile",3-Cyano-2-hydr
oxy-4-methoxypyridine,3Cyano2hydroxy4methoxypyridine,"4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile","4methoxy2oxo1,2dihydro3pyridinecarbonitrile",2-HYDROXY-4-METHOXYNICOTINONIT,2HYDROXY4METHOXYN
ICOTINONIT,T1363}

> <pdid>
PD055612

> <targets>
{XO}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{2786702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.2951   -8.3214    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0  1  0  0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7973  -10.9218    0.0000 O   0  0
    2.5495  -12.2205    0.0000 C   0  0
    1.8017  -13.5217    0.0000 C   0  0
    2.5535  -14.8197    0.0000 F   0  0
    0.3017  -13.5243    0.0000 F   0  0
    1.0537  -14.8219    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19762

> <plate>
PLATE 011

> <well>
B6

> <supplier_cmpd_name>
R-(+)-Lansoprazole

> <ctcr_id>
7290

> <supplier_cmpd_id>
T1021

> <smiles>
Cc1c(C[S@@](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

> <pd_targets>
{AMPC,LMNA,GLA,ALDH1A1,FFP,CYP2D6,CYP3A4,CYP2C9,FASN,REP,RAB9A,TSHR,MAPT,CYP2C19,RORC,ALOX15,KDM4E,HIF1A,ALD,NPC1,PHOSPHO1,CYP1A2,CYP2C8,DDAH1,HSD17B10,PMP22,HPGD,GAA,ATP4A,ATP4B,ATP1A1,ATP1A2,ATP1A3,
ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,CHRM1,IDO2,IDO1,ENGASE,ABCB1,SARM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein",Hydrolase,Oxidoreductase,Transferase,"Cyt
ochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,Phosphatase,"Primary active transporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 1","P-type ATPase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 
2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 1A","Hydrogen pot
assium ATPase","Sodium potassium ATPase","Monoamine receptor","ABCB subfamily","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfam
ily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C8","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","2.3.1.-  Acyltransferases","Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid tur
nover","Chromatin modifying enzymes","SLC superfamily of solute carriers","L-Arginine turnover","3.2.1.- Glycosidases","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","P-type ATPase
s","CYP2 family: drug metabolising subset","CYP3 family","Viral protein targets","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","SL
C65 NPC-type cholesterol transporters","CYP1 family","Dimethylarginine dimethylaminohydrolases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","ABCB subfamily","P2C P-type ATPases","
Coronavirus (CoV) proteins",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Signal Transduction","Neuronal System","Gene expression (Transcription)","Cellular responses to external stimuli","Transport of small molecules","Developmental Biolog
y","Metabolism of proteins",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by Rho GTPases","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of nitric oxide: NOS3 activation and regulation","Metabolism of amino acids and derivatives","N
ervous system development","Diseases of metabolism","Signaling by GPCR","Post-translational protein modification","Abacavir transport and metabolism","Ion channel transport","M Phase","Sphingolipid me
tabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SARS-CoV Infections","Rho GTPase cycle","Leishmania infection
","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Cellular response to hypoxia","Plasma lipoprotein clearance","Phospholipid metabolism","eNOS activa
tion","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","GPCR ligand binding","Tryptophan catabolism","Aspar
agine N-linked glycosylation","Abacavir transmembrane transport","Ion transport by P-type ATPases","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Ethanol oxidation","Cytochrome P450 
- arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SARS-CoV-2 Infection","RHOBTB GTPase Cycle","Leishmania parasite growth and 
survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","LDL clearance","Glycerophospholipid biosynthesis","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Mitoti
c Anaphase",Xenobiotics,"Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","SARS-CoV-2 Genome Replication and Transcription","RHOBTB3 ATPase cycle","Anti-inflammatory response
 favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of PC","Biosynthesis of D
-series resolvins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Replication of t
he SARS-CoV-2 genome","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Toll-like Receptor Cascade
s","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ATP4A,ATP4B}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{dexlansoprazole,(R)-Lansoprazole,(R)Lansoprazole,138530-94-6,138530946,dexilant,Kapidex,R-(+)-LANSOPRAZOLE,R(+)LANSOPRAZOLE,"Dexilant Solutab","TAK 390",TAK-390,TAK390,UNII-UYE4T5I70X,UNIIUYE4T5I70X,
"T 168390",UYE4T5I70X,T-168390,T168390,TAK-390MR,TAK390MR,C16H14F3N3O2S,(r)-(+)-lansoprazole,(r)(+)lansoprazole,"Dexlansoprazole (INN/USAN)",Dexlansop,T0674,T1021,S4099,Lansoprazole,R-(+)-Lansoprazole
,Dexlansoprazole}

> <pdid>
PD000804

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9578005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 O   0  0  0  0  0  1
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  2  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19763

> <plate>
PLATE 011

> <well>
B7

> <supplier_cmpd_name>
Tempol

> <ctcr_id>
4187

> <supplier_cmpd_id>
T6699

> <smiles>
CC1(C)CC(O)CC(C)(C)N1[O]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-hydroxy-2,2,6,6-tetramethyl-piperidinooxy","4hydroxy2,2,6,6tetramethylpiperidinooxy","4-hydroxy-2,2,6,6-tetramethyl piperidinyloxy","4hydroxy2,2,6,6tetramethyl piperidinyloxy","4-Hydroxy-2,2,6,6-t
etramethylpiperidine-1-oxyl","4Hydroxy2,2,6,6tetramethylpiperidine1oxyl","4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl","4Hydroxy2,2,6,6tetramethylpiperidine 1oxyl","4-Hydroxy-TEMPO, free radical","
4HydroxyTEMPO, free radical",UNII-U78ZX2F65X,UNIIU78ZX2F65X,U78ZX2F65X,T6699,S2910,Tempol}

> <pdid>
PD010519

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137994}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   14.3579    1.2029    0.0000 Na  0  3
    7.3541    3.9052    0.0000 C   0  0
    8.1041    2.6062    0.0000 C   0  0
    9.6041    2.6062    0.0000 C   0  0
   10.3542    1.3072    0.0000 C   0  0
    9.6042    0.0082    0.0000 C   0  0
    8.1042    0.0081    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  5
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   10.3571    3.9045    0.0000 O   0  0
   11.8571    3.9024    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  4 26  1  0
 26 27  1  0
M  CHG  2   1   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19764

> <plate>
PLATE 011

> <well>
B8

> <supplier_cmpd_name>
Ilaprazole sodium

> <ctcr_id>
11186

> <supplier_cmpd_id>
T1756

> <smiles>
[Na+].Cc1c(ccnc1CS(=O)c1nc2c([n-]1)cc(cc2)n1cccc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium ilaprazole",T1756,"Ilaprazole sodium"}

> <pdid>

> <targets>
{"Proton pump"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{121595900}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19765

> <plate>
PLATE 011

> <well>
B9

> <supplier_cmpd_name>
Oxypurinol

> <ctcr_id>
12747

> <supplier_cmpd_id>
T1694

> <smiles>
O=c1[nH]c(=O)[nH]c2c1cn[nH]2

> <pd_targets>
{AMPC,XDH}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Oxypurinol,Oxipurinol,2465-59-0,2465590,Alloxanthine,"1H-Pyrazolo(3,4-d)pyrimidine-4,6-diol","1HPyrazolo(3,4d)pyrimidine4,6diol",Oxoallopurinol,"4,6-Dihydroxypyrazolo(3,4-d)pyrimidine","4,6Dihydroxyp
yrazolo(3,4d)pyrimidine",DHPP,"1H-Pyrazolo(3,4-d)pyrimidine-4,6(5H,7H)-dione","1HPyrazolo(3,4d)pyrimidine4,6(5H,7H)dione","1H-Pyrazolo(3,4-d)pyrimidine-4,6(2H,5H)-dione","1HPyrazolo(3,4d)pyrimidine4,6
(2H,5H)dione",18,T1694}

> <pdid>
PD008633

> <targets>
{XO,Endogenous Metabolite,Xanthine Oxidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135398752}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.5497    4.4223    0.0000 S   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -4.0452    7.0225    0.0000 N   0  0
   -4.7951    8.3215    0.0000 C   0  0
   -4.0451    9.6205    0.0000 C   0  0
   -4.7950   10.9196    0.0000 C   0  0
   -2.5451    9.6205    0.0000 C   0  0
   -1.7919   10.9187    0.0000 O   0  0
   -0.2919   10.9165    0.0000 C   0  0
   -1.7951    8.3214    0.0000 C   0  0
   -0.2951    8.3214    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19766

> <plate>
PLATE 011

> <well>
B10

> <supplier_cmpd_name>
Omeprazole sulfide

> <ctcr_id>
11107

> <supplier_cmpd_id>
T2687

> <smiles>
COc1cc2c(cc1)nc([nH]2)SCc1ncc(C)c(OC)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{UFIPRAZOLE,73590-85-9,73590859,"Omeprazole sulfide","Omeprazole metabolite Omeprazole sulfide","omeprazole sulphide",UNII-6FFV1V867C,UNII6FFV1V867C,"Omeprazole Impurity C","5-methoxy-2-(((4-methoxy-3
,5-dimethyl-2-pyridyl)methyl)thio)benzimidazole","5methoxy2(((4methoxy3,5dimethyl2pyridyl)methyl)thio)benzimidazole",CHEMBL892,T2687}

> <pdid>

> <targets>
{Proton pump,Drug Metabolite}

> <classes>
{Membrane transporter/Ion channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{155794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19767

> <plate>
PLATE 011

> <well>
B11

> <supplier_cmpd_name>
Allopurinol

> <ctcr_id>
11049

> <supplier_cmpd_id>
T0692

> <smiles>
O=c1ncnc2[nH][nH]cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{allopurinol,315-30-0,315300,"1H-Pyrazolo(3,4-d)pyrimidin-4-ol","1HPyrazolo(3,4d)pyrimidin4ol",Zyloprim,Lopurin,Zyloric,Atisuril,Bleminol,Caplenal,Uripurinol,Embarin,Foligan,Milurit,Progout,Urosin,Ano
prolin,Cellidrin,Epidropal,Suspendol,Ailural,Allopur,Allural,Alositol,Bloxanth,Cos,T0692,Allopurinol}

> <pdid>

> <targets>
{XO}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135401907}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  1  0            999 V2000
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    9.0933    0.7644    0.0000 B   0  0
    7.7919    1.5103    0.0000 O   0  0
   10.3897    1.5189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19768

> <plate>
PLATE 011

> <well>
B12

> <supplier_cmpd_name>
Ixazomib

> <ctcr_id>
7488

> <supplier_cmpd_id>
T2122

> <smiles>
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O

> <pd_targets>
{PSMB5,PSMB1,PSMB2,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{BRD-K78659596-001-01-3,BRDK78659596001013,S-7673,S7673,J-001749,J001749,Ixazomib,1072833-77-2,1072833772,MLN2238,MLN-2238,"MLN 2238","(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic a
cid","(R)1(2(2,5dichlorobenzamido)acetamido)3methylbutylboronic acid","(R)-(1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid","(R)(1(2(2,5dichlorobenzamido)acetamido)3methylbutyl)boro
nic acid",UNII-71050168A2,UNII71050168A2,S2180}

> <pdid>
PD003323

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{25183872}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19769

> <plate>
PLATE 011

> <well>
B13

> <supplier_cmpd_name>
Baicalein

> <ctcr_id>
4052

> <supplier_cmpd_id>
T2858

> <smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <pd_targets>
{CYP1A1,GRK6,ALOX15,XDH,KMT2A,MEN1,CDK1,KDM4E,APEX1,MAPT,FFP,THRB,RORC,ALOX15B,DXR,AURKB,LOX1.1,ALOX12,ALOX5,LEF,BLM,CYP2C9,HPGD,TP53,PTGS1,PTGS2,POL,PREP,ALD,SI,UGT1A1,HSD17B10,ALDH1A1,GLO1,L3MBTL1,C
SNK2A1,CSNK2A2,CSNK2A3,CSNK2B,RECQL,SMN1,KDM1A,CYP1B1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP3A4,DYRK1A,HSD17B3,LOX1.5,CCNB1,HBB
,CYP1A2,CYP2D6,PTPRS,REP,CYP2C19,ABCB1,GPR35,CREB1,PRSS1,PRSS2,PRSS3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel","Secreted protein",Transporter,"Membrane receptor","Unclassified protein","Cytochrome P450",Kinase,Oxidore
ductase,Reader,Eraser,Transferase,"Nuclear receptor",Protease,Hydrolase,Lyase,"Ligand-gated ion channel",Phosphatase,"Primary active transporter","Family A G protein-coupled receptor","Voltage-gated i
on channel","Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Serine protease","Methyl-
lysine/arginine binding protein","GABA-A receptor","Cytochrome P450 family 3","Protein Phosphatase","Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Voltage-gated 
calcium channel","Cytochrome P450 family 1A","AGC protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor
 subfamily 1 group F","Other protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2C","Serine protease SC clan","MBT domain","Tudor domain","Lysine-specific demethylase","Cytochro
me P450 family 1B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Tyrosine protein phosphatase","Cysteine protease CA clan","ABCB subfamily","Carboxylic acid receptor","Serine protease PA cl
an","Cytochrome P450 1A1","AGC protein kinase GRK family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 
3","Other protein kinase AUR family","Metallo protease M34 family","Cytochrome P450 2C9","Serine protease S9A subfamily","Other protein kinase CK2 family","Cytochrome P450 1B1","Cytochrome P450 3A4","
CMGC protein kinase DYRK family","Cytochrome P450 2D6","Receptor tyrosine-protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19","Kynurenic acid receptor","Serine protease S1A subf
amily","AGC protein kinase GRK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Nuclear h
ormone receptors","Catalytic receptors","Peptidases and proteinases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","ATP-binding cassette transporter family","G protein-coupled receptor
s","Voltage-gated ion channels","CYP1 family","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid hormo
ne receptors","1F. Retinoic acid-related orphans","Receptor kinases","CYP2 family: drug metabolising subset","Prostaglandin synthases","SC: Serine (S) Peptidases","CYP3 family","Receptor tyrosine phos
phatase (RTP) family","Viral protein targets","ABCB subfamily","Orphan and other 7TM receptors","Voltage-gated calcium channels","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase (C
DK) family","Other protein kinases","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Class A Orphans","GRK4 subf
amily","CDK1 subfamily","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","DNA Repair","Neuronal System","Metabolism of proteins","Gene expression (Transcription)",Disease,"Metabolism of RNA","Immune System","Developmental Biol
ogy","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Base Excision Repair","Transmission across Chemical Synapses","Post-translational protein m
odification","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of amino acids and derivatives","The 
citric acid (TCA) cycle and respiratory electron transport","Metabolism of non-coding RNA","Intracellular signaling by second messengers","Innate Immune System","Signaling by Receptor Tyrosine Kinases
","Abacavir transport and metabolism","Nervous system development","Phase I - Functionalization of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","
Nucleobase catabolism","Regulation of mitotic cell cycle","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Generic Transcription P
athway","Fatty acid metabolism","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolic disorders o
f biological oxidation enzymes","Branched-chain amino acid catabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","snRNP Assembly","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tran
sition","Neutrophil degranulation","Signaling by NTRKs","SARS-CoV Infections","Abacavir transmembrane transport","GPCR ligand binding","Toll-like Receptor Cascades","Axon guidance","Cytochrome P450 - 
arranged by substrate type","G alpha (s) signalling events","Biosynthesis of DPA-derived SPMs","Purine catabolism","APC/C-mediated degradation of cell cycle proteins","Resolution of AP sites via the m
ultiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Arachidonic acid
 metabolism","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","
p53-Dependent G1/S DNA damage checkpoint","Intestinal saccharidase deficiencies","Defective UGT1A1 causes hyperbilirubinemia","Ethanol oxidation","Pyruvate metabolism","Transcriptional Regulation by T
P53","PTEN Regulation","G0 and Early G1","Fatty acyl-CoA biosynthesis","Signaling by NTRK3 (TRKC)","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","
NCAM signaling for neurite out-growth",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","PCNA-Dependent Long Patch Base Excision
 Repair","Post NMDA receptor activation events","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 15-eicosatetraenoic acid derivatives","Mitot
ic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","Regulation of PTEN gene transcripti
on","Endogenous sterols","Biosynthesis of maresins","Synthesis of very long-chain fatty acyl-CoAs","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","NCAM1
 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","Separation of Sister Chromati
ds","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","Regulation of
 TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-2 genome","MAP kinase activation
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3
 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{baicalein,491-67-8,491678,"5,6,7-Trihydroxyflavone","5,6,7Trihydroxyflavone","5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one","5,6,7trihydroxy2phenyl4Hchromen4one",Noroxylin,BaiKalein,"5,6,7-trihydroxy-2
-phenylchromen-4-one","5,6,7trihydroxy2phenylchromen4one",Baicelein,MFCD00017459,UNII-49QAH60606,UNII49QAH60606,NSC661431,CHEMBL8260,4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,6,7-trih,7trih,T2858,1504
002,Baicalein,BAICALEIN}

> <pdid>
PD000773

> <targets>
{Ferroptosis,Influenza Virus,Xanthine Oxidase}

> <classes>
{antiviral (HIV),Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
    7.7854    3.0107    0.0000 C   0  0
    7.7912    1.5107    0.0000 C   0  0
    6.9269    1.0077    0.0000 C   0  0
    9.0933    0.7644    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4973    0.2591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   10.4003   -1.4841    0.0000 B   0  0
   11.6994   -0.7342    0.0000 O   0  0
   12.9984   -1.4841    0.0000 C   0  0
   14.2974   -0.7341    0.0000 O   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   12.9994   -4.4426    0.0000 C   0  0
   14.2994   -3.6927    0.0000 C   0  0
   15.5987   -4.4424    0.0000 O   0  0
   14.2996   -2.1927    0.0000 O   0  0
   10.4004   -2.9842    0.0000 O   0  0
   10.3993   -4.4430    0.0000 C   0  0
   10.3982   -5.9430    0.0000 O   0  0
    9.1006   -3.6924    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 26 31  1  0
 31 21  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19770

> <plate>
PLATE 011

> <well>
B14

> <supplier_cmpd_name>
Ixazomib Citrate

> <ctcr_id>
7194

> <supplier_cmpd_id>
T2016

> <smiles>
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B2OC(=O)CC(CC(=O)O)(O2)C(=O)O

> <pd_targets>
{PSMB2,PSMB1,PSMB5,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD13,PSMD14,PSMD2,P
SMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Metallo protease","Threonine protease PBT clan","Metallo protease MP clan","Threonine protease T1A subfamily","Metallo protease M67 family","Metallo protease M67
A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{1201902-80-8,1201902808,MLN9708,MLN-9708,"MLN 9708",CHEMBL1813256,"1239908-20-3 (citrate)","1239908203 (citrate)","ixazomib citrate 1,3,2-dioxaborinane","ixazomib citrate 1,3,2dioxaborinane",133876-9
2-3,133876923,"Ixazomib Citrate (MLN9708)",cc-436,cc436,C20H23BCl2N2O9,SCHEMBL4415508,"MLN9708 (Ixazomib citrate))",DTXSID10152721,Ixazom,758254,S2181,"Ixazomib citrate"}

> <pdid>
PD010838

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{49867936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -6.7828   -6.3500    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 N   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19771

> <plate>
PLATE 011

> <well>
B15

> <supplier_cmpd_name>
Topiroxostat

> <ctcr_id>
11202

> <supplier_cmpd_id>
T2397

> <smiles>
N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q15725832,Topiroxostat,577778-58-6,577778586,"FYX 051",FYX-051,FYX051,"4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE","4(5PYRIDIN4YL1H1,2,4TRIAZOL3YL)PYRIDINE2CARBONITRILE",UNII-0J8
77412JV,UNII0J877412JV,"2-Pyridinecarbonitrile, 4-(5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl)-","2Pyridinecarbonitrile, 4(5(4pyridinyl)1H1,2,4triazol3yl)",5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,5(2cyano4py
ridyl)3(4pyridyl)1,T2397}

> <pdid>
PD008500

> <targets>
{XO,Cytochrome P450,Xanthine Oxidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5288320}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
   10.3716  -16.5265    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8834   -9.7566    0.0000 C   0  0
    2.5815  -10.5016    0.0000 C   0  0
    3.8868   -8.7566    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.3204   -8.0102    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    7.7882   -3.0088    0.0000 C   0  0
    5.6234   -3.2592    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.7602   -3.2585    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0
   10.3776  -10.5218    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  5 33  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19772

> <plate>
PLATE 011

> <well>
B16

> <supplier_cmpd_name>
MG-132

> <ctcr_id>
7220

> <supplier_cmpd_id>
T2154

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O

> <pd_targets>
{CAPN9,CAPN2,CTSB,CTSK,PSMB5,ALDH1A1,PSMB1,PSMB2,PSMB9,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,NFKBIA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Protease,Oxidoreductase,"Cysteine protease","Threonine protease","Cysteine protease CA clan","Threonine protease PBT clan","Cysteine protease C2 family","Cy
steine protease C1A family","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","C2: Calpain","C1: Papain","T1: Proteasome"}

> <pathway_reactome>
{"Extracellular matrix organization",Disease,"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Degradation of the extracellular matrix","Diseases of programmed cell death","In
nate Immune System","RNA Polymerase II Transcription",Mitotic,"Biological oxidations","Neurodegenerative Diseases","Toll-like Receptor Cascades","Generic Transcription Pathway","Regulation of mitotic 
cell cycle","Phase I - Functionalization of compounds","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models","Trafficking and processing of endosomal TLR","Tran
scriptional regulation by RUNX1","APC/C-mediated degradation of cell cycle proteins","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","RUNX1 regulates transcription of genes involved in diffe
rentiation of keratinocytes","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","APC/C:Cdc20 mediated degradation of mitotic pr
oteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho
-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMB1}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{G13,BRD-K60230970-001-04-3,BRDK60230970001043,BRD-K60230970-001-05-0,BRDK60230970001050,BRD-K60230970-001-06-8,BRDK60230970001068,BRD-K60230970-001-07-6,BRDK60230970001076,BRD-K60230970-001-08-4,BRDK
60230970001084,BRD-K60230970-001-10-0,BRDK60230970001100,"MG-132 - CAS 133407-82-6","MG132  CAS 133407826",MG-132,MG132,133407-82-6,133407826,Z-Leu-leu-leu-al,ZLeuleuleual,"MG 132",Zlllal,Z-LLL-CHO,ZL
LLCHO,Zlll-cho,Zlllcho,Z-Leu-,ZLeu,S2619}

> <pdid>
PD003402

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{462382}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19773

> <plate>
PLATE 011

> <well>
B17

> <supplier_cmpd_name>
Inosine

> <ctcr_id>
5310

> <supplier_cmpd_id>
T0437

> <smiles>
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Inosine,S2442}

> <pdid>
PD159930

> <targets>
{Others,Adenosine Receptor,Endogenous Metabolite}

> <classes>
{Others,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{804}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4525    1.3527    0.0000 N   0  0
  -11.4523    0.2345    0.0000 C   0  0
  -10.6978   -1.0619    0.0000 N   0  0
   -9.2317   -0.7450    0.0000 O   0  0
  -12.9454    0.3862    0.0000 C   0  0
  -13.6583    1.7003    0.0000 C   0  0
  -15.1578    1.7391    0.0000 C   0  0
  -15.9412    0.4600    0.0000 C   0  0
  -15.2252   -0.8581    0.0000 N   0  0
  -13.7257   -0.8969    0.0000 C   0  0
   -6.4995   -0.7599    0.0000 C   0  0
   -7.7983   -1.5103    0.0000 C   0  0
   -5.2004   -1.5099    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19774

> <plate>
PLATE 011

> <well>
B18

> <supplier_cmpd_name>
PI-1840

> <ctcr_id>
11843

> <supplier_cmpd_id>
T6941

> <smiles>
CCCc1ccc(OCC(=O)N(Cc2nc(no2)c2cccnc2)C(C)C)cc1

> <pd_targets>
{PSMB5}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I184,PI-1840,PI1840,1401223-22-0,1401223220,CHEMBL2346855,SCHEMBL15504830,HMS3653D07,AMY41336,BCP28597,EX-A2519,EXA2519,2655AH,BDBM50507079,s7462,ZINC95601210,CCG-268591,CCG268591,CS-3972,CS3972,"PI 
1840;PI1840",SB19504,NCGC00386343-01,NCGC0038634301,AC-33081,AC33081,HY-12286,HY12286,SW219683-1,SW2196831,A14146,T6941}

> <pdid>
PD010304

> <targets>
{"Chymotrypsin-like proteasome"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{56945245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19775

> <plate>
PLATE 011

> <well>
B19

> <supplier_cmpd_name>
Dihydrotanshinone I

> <ctcr_id>
3308

> <supplier_cmpd_id>
T3374

> <smiles>
CC1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34

> <pd_targets>
{LMNA,HSD17B10,ALDH1A1,KMT2A,MEN1,HPGD,TP53,MAPT,MAPK1,BLM,ALD,KDM4E,IDO1,PTPN11,THRB,CYP3A4,RECQL,FTL,PTPN6,ELAVL1,ACHE,PROTEASE,CES2,AKR1B1,CES1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,Reader,Kinase,Eraser,Protease,Phosphatase,"Nuclear recepto
r","Cytochrome P450",Hydrolase,Bromodomain,"Protein Kinase","Lysine demethylase","Cysteine protease","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","CMGC prote
in kinase group","Jumonji domain-containing","Cysteine protease CA clan","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Cysteine protease PA
C clan","CMGC protein kinase MAPK family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Cysteine protease C3A subfamily","CMGC protein k
inase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1.13.11.- Dioxygenases","Nuclear hormone receptors","Cytochrome P450","Anti-infec
tive targets","Acetylcholine turnover","1.-.-.- Oxidoreductases",Hydrolases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid horm
one receptors","CYP3 family","Viral protein targets","Mitogen-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","DNA Repair","Metabolism of proteins","Vesicle-mediated transport",Disease,"Metabolism of RNA",Mitotic,"Metabolism of amino acids and derivat
ives","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Post-translational protei
n modification","Membrane Trafficking","Cytokine Signaling in Immune system","Infectious disease","Processing of Capped Intron-Containing Pre-mRNA","M Phase","Branched-chain amino acid catabolism","Ph
ase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Tol
l-like Receptor Cascades","Homology Directed Repair","Tryptophan catabolism",SUMOylation,"trans-Golgi Network Vesicle Budding","Interferon Signaling","SARS-CoV Infections","mRNA Splicing","Phospholipi
d metabolism","Metabolism of steroids","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors 
and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMO
ylate target proteins","Golgi Associated Vesicle Biogenesis","Interferon alpha/beta signaling","SARS-CoV-1 Infection","mRNA Splicing - Major Pathway","Glycerophospholipid biosynthesis","Metabolism of 
steroid hormones","Mitotic Anaphase","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HD
R through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of IFNA signaling","SARS-CoV-1 Genome Replica
tion and Transcription","Synthesis of PC","Pregnenolone biosynthesis","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homol
ogous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-1 genome","Initiation of Nuclear Envelope (NE) Reformatio
n","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{87205-99-0,87205990,DIHYDROTANSHINONE,CHEMBL1358724,"1,6-dimethyl-1,2-dihydronaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethyl1,2dihydronaphtho(1,2g)(1)benzofuran10,11dione","(-)-Dihydrotanshinon
e I","()Dihydrotanshinone I",BSPBio_002470,BSPBio002470,BSPBio-002470,"BSPBio 002470",SPECTRUM1505825,SCHEMBL5940466,BDBM50391428,AKOS015903073,CCG-214,CCG214,T3374,1505825,"DIHYDROTANSHINONE I","Dihy
drotanshinone I"}

> <pdid>
PD000708

> <targets>
{SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5316743}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   -1.3047   -9.7581    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -2.6033   -7.5081    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -0.0043   -6.0064    0.0000 C   0  0  2  0  0  0
    1.2952   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0048    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 N   0  0
    3.8914   -5.2577    0.0000 C   0  0
    2.5911   -6.0055    0.0000 O   0  0
    5.1896   -6.0107    0.0000 C   0  0
    5.1898   -7.5108    0.0000 C   0  0
    6.4888   -8.2607    0.0000 N   0  0
    7.7878   -7.5107    0.0000 C   0  0
    7.7878   -6.0107    0.0000 C   0  0
    6.4888   -5.2607    0.0000 N   0  0
   -1.3025   -5.2533    0.0000 B   0  0
   -1.3004   -3.7533    0.0000 O   0  0
   -2.6029   -6.0011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19776

> <plate>
PLATE 011

> <well>
B20

> <supplier_cmpd_name>
Bortezomib

> <ctcr_id>
2910

> <supplier_cmpd_id>
T2399

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

> <pd_targets>
{ELANE,CTSG,CMA1,PSMB8,PSMB1,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD1
3,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,CTSA,CA7,MTCA1,CA5A,CA1,CA3,CA5B,CA14,CA2,CA12,F2,CA4,CTRB1,CA9,CA13,CA6,CA15,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Lyase,Hydrolase,"Serine protease","Threonine protease","Metallo protease","Serine protease PA clan","Threonine protease PBT clan","Metallo protease MP clan",
"Serine protease SC clan","Serine protease S1A subfamily","Threonine protease T1A subfamily","Metallo protease M67 family","Serine protease S10 family","Threonine protease T1B subfamily","Metallo prot
ease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Carbonic anhydrases","Anti-infective targets","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","SC: Serine (S) Peptidases","Ant
imalarial targets","S1: Chymotrypsin","T1: Proteasome","S10: Carboxypeptidase Y","Other antimalarial targets"}

> <pathway_reactome>
{"Immune System",Disease,"Extracellular matrix organization","Cell Cycle","Metabolism of proteins",Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Innate Immune Sys
tem","Infectious disease","Degradation of the extracellular matrix",Mitotic,"Post-translational protein modification","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2
/CO2 exchange in erythrocytes","Diseases of hemostasis","Metabolism of vitamins and cofactors","Cellular responses to stress","Complement cascade","Infection with Mycobacterium tuberculosis","Activati
on of Matrix Metalloproteinases","Regulation of mitotic cell cycle","Asparagine N-linked glycosylation","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Defects of
 contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of water-soluble vitamins and cofactors","Cellular response to hypoxia","Regulation of Complement cascade","Response of 
Mtb to phagocytosis","APC/C-mediated degradation of cell cycle proteins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Inter
leukin-12 family signaling","Defective factor VIII causes hemophilia A","Cobalamin (Cbl","vitamin B12) transport and metabolism","Regulation of gene expression by Hypoxia-inducible Factor","Suppressio
n of apoptosis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Defective F8 cleavage by th
rombin","APC/C:Cdc20 mediated degradation of mitotic proteins","Sialic acid metabolism","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degrada
tion of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9,PSMD1,PSMD2,RELA}

> <broad_moa>
{"NFkB pathway inhibitor","proteasome inhibitor"}

> <synonyms>
{Bortezomib,179324-69-7,179324697,Velcade,PS-341,PS341,LDP-341,LDP341,"Bortezomib (PS-341)","Bortezomib (PS341)","Ps 341",UNII-69G8BD63PP,UNII69G8BD63PP,"Bortezomib (Velcade)",MLN-341,MLN341,MG-341,MG
341,NSC-681239,NSC681239,69G8BD63PP,CHEMBL325041,"Peptide boronate",CHEBI:52717,MFCD09056737,NCGC00242506-02,NCGC0024250602,S1013,DS,T2399,10008822,681239,"NSC 681239",bortezomib,BORTEZOMIB}

> <pdid>
PD003632

> <targets>
{Proteasome Inhibitors,Apoptosis,Autophagy,NF-ºB,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{387447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19777

> <plate>
PLATE 011

> <well>
B21

> <supplier_cmpd_name>
Plumbagin

> <ctcr_id>
5836

> <supplier_cmpd_id>
T2841

> <smiles>
CC1=CC(=O)c2c(O)cccc2C1=O

> <pd_targets>
{TP53,EP300,TST,HSPD1,HSPE1,ALOX15,MAP2K1,ERBB2,GROES,GROL,KMT2A,MEN1,MAPT,MAPK1,RORC,FFP,CDC25B,RECQL,HPGD,KAT2B,CYP3A4,KDM4E,ALDH1A1,TPR,BLM,CDC25A,HSD17B10,ALD,CASP7,CASP1,RAF1,MAOA,TRPA1,CYP1A1,CY
P1A2,CYP1B1,MAP2K7}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Writer,Transferase,Oxidoreductase,Kinase,Reader,"Nuclear receptor",Phosphatase,"Cyt
ochrome P450",Eraser,Protease,"Voltage-gated ion channel","Histone acetyltransferase","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cytochrome P450 family 
3","Lysine demethylase","Cysteine protease","Transient receptor potential channel","Cytochrome P450 family 1","p300/CBP family","STE protein kinase group","TK protein kinase group","CMGC protein kinas
e group","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","GNAT family","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease CD clan
","TKL protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 1B","STE protein kinase STE7 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Nuclear h
ormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","TKL protein kinase RAF family","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase ERK1
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Bromodomain-containing proteins","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Catalytic receptors","Nuclear hormone receptors","Chromatin mo
difying enzymes","Cytochrome P450","Peptidases and proteinases","Catecholamine turnover","Voltage-gated ion channels","Non-enzymatic BRD containing proteins",Lipoxygenases,"STE: Homologs of yeast Ster
ile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Prostaglandin synthases","2.3.1.48 Histone acetyltransf
erases (HATs)","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","Transient Receptor Potential channels","CYP1 family","STE7 family","TK: Tyrosine kinase","Mitogen-activated
 protein kinases (MAP kinases)","C14: Caspase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","ERK subfamily","RAF family","Type I RTKs: ErbB (epidermal growth factor) receptor family"
}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Signal Transduction","Developmental Biology","Neuronal System","Immune System",Disease,"DNA Repair","Programmed Cell Death","Transport of sm
all molecules","Cell Cycle Checkpoints","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Nervous system de
velopment","Transmission across Chemical Synapses","Innate Immune System",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","DNA Double
-Strand Break Repair",Apoptosis,"MAPK family signaling cascades","Ion channel transport","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Sulfur amino acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Signaling by NTRKs","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Mitotic G2-G2/M phases",
"Signaling by NOTCH1 in Cancer","Phase I - Functionalization of compounds","Homology Directed Repair","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","MAPK1/MAPK3 signaling","
Stimuli-sensing channels","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Degradation of cysteine and homocysteine","Biosynthesis of DPA-derived SPMs","Signaling by NT
RK1 (TRKA)","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","G2/M Transition","Biosynthesis
 of DHA-derived SPMs","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Independent G1/S DNA
 damage checkpoint","Apoptotic factor-mediated response","RAF/MAP kinase cascade","Amine Oxidase reactions","TRP channels","Cytochrome P450 - arranged by substrate type","p53-Dependent G1 DNA Damage R
esponse","Regulation of TP53 Activity","Sulfide oxidation to sulfate","Biosynthesis of DPAn-3 SPMs","Signalling to ERKs","Sema4D in semaphorin signaling","Post NMDA receptor activation events","MyD88 
cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Cyclin A/B1/B2 associated events during G2/M transition","Biosynthesis of D-series resolvins","Constitutive 
Signaling by NOTCH1 HD+PEST Domain Mutants","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","p53-Independent DNA Damage Response","Cytochrome c-mediated apoptotic response","TP
53 Regulates Transcription of Cell Death Genes","Negative regulation of MAPK pathway","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB",Xenobiotics,"Endogenous sterols","Stabi
lization of p53","Regulation of TP53 Activity through Acetylation","Biosynthesis of DPAn-3-derived protectins and resolvins","Prolonged ERK activation events","Sema4D induced cell migration and growth
-cone collapse","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Ubiquitin Mediated Degradation of Ph
osphorylated Cdc25A","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Negative feedback regulation of MAPK pathway","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E3 ubiquitin ligase COP1","PI5P Regulates TP53 Acetylation","Frs2-mediated activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ERK/MAPK targets"
,"ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{Plumbagin,481-42-5,481425,Plumbagine,"5-Hydroxy-2-methyl-1,4-naphthoquinone","5Hydroxy2methyl1,4naphthoquinone",Plumbaein,Plumbagone,"5-hydroxy-2-methylnaphthalene-1,4-dione","5hydroxy2methylnaphthal
ene1,4dione",2-Methyljuglone,2Methyljuglone,"1,4-Naphthalenedione, 5-hydroxy-2-methyl-","1,4Naphthalenedione, 5hydroxy2methyl","5-Hydroxy-2-methyl-(1,4)naphthoquinone","5Hydroxy2methyl(1,4)naphthoquin
one",5-Hydroxy-,5Hydroxy,T2841,1505129,PLUMBAGIN}

> <pdid>
PD000609

> <targets>
{}

> <classes>
{"tuberculostatic; antifeedant (African army worms)",antifungal,antibacterial}

> <pubchem_cids>
{10205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 17  1  0
 29 30  1  6
 21 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19778

> <plate>
PLATE 011

> <well>
B22

> <supplier_cmpd_name>
Celastrol

> <ctcr_id>
2540

> <supplier_cmpd_id>
T3028

> <smiles>
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{celastrol,Tripterin,34157-83-0,34157830,Tripterine,C29H38O4,UNII-L8GG98663L,UNIIL8GG98663L,NSC70931,CHEBI:63959,"34157-83-0 (castrol)","34157830 (castrol)",L8GG98663L,"Celastrol, Celastrus scandens",
MFCD03424073,SR-05000002679,SR05000002679,MLS002701906,"NSC 70931",3-Hydroxy-24-nor-2-oxo-1(10),3Hydroxy24nor2oxo1(10),3,5,7-fri,7fri,T3028,201664,Celastrol,CELASTROL}

> <pdid>
PD002171

> <targets>
{Apoptosis,Autophagy,Mitophagy,Proteasome}

> <classes>
{antiinflamatory,antineoplastic,NO synthesis inhibitor,chaperone stimulant,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{122724}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    8.8990   -2.2487    0.0000 H   0  3
    6.3990   -2.2487    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27  5  1  0
 27 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19779

> <plate>
PLATE 011

> <well>
C3

> <supplier_cmpd_name>
Lomefloxacin hydrochloride

> <ctcr_id>
314

> <supplier_cmpd_id>
T1625

> <smiles>
[H+].[Cl-].CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <pd_targets>
{KDM4E,ALDH1A1,HSD17B10,HPGD,NFO,PMP22,PARC,GYRA,TOP2A,GYRB,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor",Eraser,Oxidoreductase,Hydrolase,Isomerase,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor 
(family A GPCR)","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine rece
ptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system development",Mitotic,"
Signaling by GPCR","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","
Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Lomefloxacin hydrochloride",98079-52-8,98079528,Maxaquin,"Lomefloxacin HCl",Okacyn,Bareon,Uniquin,Ny-198,Ny198,SC-47111,SC47111,"Lomefloxacin (hydrochloride)",MFCD00214312,CHEBI:6518,"Lomefloxacin h
ydrochloride (Maxaquin)",Mazaquin,DSSTox_CID_25527,DSSToxCID25527,DSSTox-CID-25527,"DSSTox CID 25527",T1625,T1444,1502037,Prestw-238,Lomefloxacin,"LOMEFLOXACIN HYDROCHLORIDE"}

> <pdid>
PD009609

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{68624,57516048}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  1  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19780

> <plate>
PLATE 011

> <well>
C4

> <supplier_cmpd_name>
3-TYP

> <ctcr_id>
11652

> <supplier_cmpd_id>
T4108

> <smiles>
C1(C2=CN=NN2)=CC=CN=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TY,3-TYP,3TYP,120241-79-4,120241794,"3-(1H-1,2,3-triazol-4-yl)pyridine","3(1H1,2,3triazol4yl)pyridine",3-(2H-triazol-4-yl)pyridine,3(2Htriazol4yl)pyridine,Pyridine(3-TYP),Pyridine(3TYP),"3-(1H-1,2,3-
triazol-4-yl) pyridine","3(1H1,2,3triazol4yl) pyridine","3-(1H-1,2,3-triazol-5-yl)pyridine","3(1H1,2,3triazol5yl)pyridine","3-(1,2,3-triazol-4-yl)pyridine","3(1,2,3triazol4yl)pyridine","Pyridine, 3-(1
H-1,2,3-triazol-5-yl)-","Pyridine, 3(1H1,2,3triazol5yl)",Pyrid,T4108}

> <pdid>

> <targets>
{SIRT1,SIRT2,SIRT3}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{9833992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    6.3990   -0.7486    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  5
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  4  1  0
 18 12  1  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19781

> <plate>
PLATE 011

> <well>
C5

> <supplier_cmpd_name>
Nalidixic acid sodium salt

> <ctcr_id>
5829

> <supplier_cmpd_id>
T0909L

> <smiles>
[Na+].CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nalidixic acid sodium salt",3374-05-8,3374058,Baktogram,"Nalidixic acid sodium","NALIDIXATE SODIUM","Nalidixate (sodium)","Nalidixic acid (sodium salt)",UNII-Y7NU182221,UNIIY7NU182221,"Sodium nalidi
xate",MFCD00064376,Y7NU182221,"sodium 1-ethyl-7-me","sodium 1ethyl7me",T0909L,Prestw-1447}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3864541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1895   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4890   -5.2601    0.0000 C   0  0
    6.4895   -3.7593    0.0000 C   0  0
    7.7891   -3.0085    0.0000 C   0  0
    7.7896   -1.5076    0.0000 C   0  0
    9.0891   -0.7568    0.0000 N   0  0
    9.0896    0.7440    0.0000 C   0  0
   10.3892    1.4948    0.0000 C   0  0
   10.3897    2.9956    0.0000 C   0  0
   11.6892    3.7464    0.0000 C   0  0
   11.6897    5.2472    0.0000 C   0  0
   12.9892    5.9980    0.0000 C   0  0
   12.9897    7.4988    0.0000 C   0  0
   14.2893    8.2496    0.0000 C   0  0
   14.2898    9.7505    0.0000 C   0  0
   15.5893   10.5013    0.0000 C   0  0
   15.5898   12.0021    0.0000 C   0  0
   16.8894   12.7529    0.0000 C   0  0
   16.8899   14.2537    0.0000 C   0  0
   18.1887   15.0041    0.0000 C   0  0
    7.7906    1.4940    0.0000 S   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    3.8869   -8.2594    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  2 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 35  1  0
 33 41  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19782

> <plate>
PLATE 011

> <well>
C6

> <supplier_cmpd_name>
Thiomyristoyl

> <ctcr_id>
11622

> <supplier_cmpd_id>
T3447

> <smiles>
O=C(OCC1=CC=CC=C1)N[C@@H](CCCCNC(CCCCCCCCCCCCC)=S)C(NC2=CC=CC=C2)=O

> <pd_targets>
{SIRT2,SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mito
tic Anaphase","Regulation of FOXO transcriptional activity by acetylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Thiomyristoyl,1429749-41-6,1429749416,CHEMBL4129995,EX-A4227,EXA4227,BDBM50276140,MFCD30738003,NSC773409,s8245,ZINC616570764,CCG-270137,CCG270137,CS-6258,CS6258,NSC-773409,BS-15398,BS15398,HY-101278,
HY101278,T3447}

> <pdid>
PD064063

> <targets>
{SIRT1,SIRT2,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{126843233}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 40  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    0.0000 N   0  0
    9.0078    0.3750    0.0000 C   0  0
    7.7078   -0.3750    0.0000 C   0  0
    7.7064   -1.8758    0.0000 C   0  0
    6.4071   -2.6254    0.0000 O   0  0
    9.0049   -2.6266    0.0000 O   0  0
   10.3078   -0.3750    0.0000 C   0  0
   11.6071    0.3746    0.0000 O   0  0
   10.3078   -1.8750    0.0000 O   0  0
   18.0078    0.3750    0.0000 C   0  0
   16.7078   -0.3750    0.0000 C   0  0
   16.7063   -1.8758    0.0000 C   0  0
   15.4071   -2.6254    0.0000 O   0  0
   18.0049   -2.6266    0.0000 O   0  0
   19.3077   -0.3750    0.0000 C   0  0
   20.6070    0.3746    0.0000 O   0  0
   19.3077   -1.8750    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  7  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19783

> <plate>
PLATE 011

> <well>
C7

> <supplier_cmpd_name>
Pixantrone dimaleate

> <ctcr_id>
11207

> <supplier_cmpd_id>
T2394

> <smiles>
c1cc(c2C(=O)c3c(C(=O)c2c1NCCN)ccnc3)NCCN.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pixantrone maleate","Pixantrone dimaleate",144675-97-8,144675978,"Pixantrone (dimaleate)",Pixuvri,UNII-P0R64C4CR9,UNIIP0R64C4CR9,"BBR 2778","Pixantrone dimaleate (USAN)",P0R64C4CR9,"144675-97-8 (mal
eate)","144675978 (maleate)","Pixuvri (TN)",Pixolti,6,9-bis((2-aminoethyl)amino,9bis((2aminoethyl)amino,T2394}

> <pdid>

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{9937618}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.0838   -1.5929    0.0000 C   0  0
    3.0494   -0.4439    0.0000 C   0  0
    2.5404    0.9671    0.0000 C   0  0
    1.0640    1.2318    0.0000 C   0  0
    0.5550    2.6428    0.0000 C   0  0
    1.5224    3.7891    0.0000 C   0  0
    2.9989    3.5244    0.0000 C   0  0
    3.5079    2.1134    0.0000 C   0  0
    4.9843    1.8487    0.0000 C   0  0
    5.4934    0.4377    0.0000 C   0  0
    4.5259   -0.7086    0.0000 C   0  0
    5.0349   -2.1196    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0036   -2.9947    0.0000 C   0  0
   -0.0009   -1.4946    0.0000 C   0  0
   -1.2986   -0.7422    0.0000 C   0  0
   -2.5990   -1.4898    0.0000 C   0  0
   -2.6018   -2.9898    0.0000 C   0  0
   -1.3042   -3.7422    0.0000 C   0  0
    1.2883   -5.2495    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 S   0  0
    3.8864   -5.2585    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19784

> <plate>
PLATE 011

> <well>
C8

> <supplier_cmpd_name>
Cambinol

> <ctcr_id>
11653

> <supplier_cmpd_id>
T4019

> <smiles>
O=c1c(Cc2c3ccccc3ccc2O)c(c2ccccc2)[nH]c(=S)[nH]1

> <pd_targets>
{TSHR,SIRT2,SIRT5,SIRT1,HIF1A,CYP2C9,CYP1A2,CYP2C19,HSD17B10,CYP3A4,SIRT3,SMPD3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor",Enzyme,"Family A G protein-coupled receptor",Eraser,"Cytochrome P450",Oxidoreductase,Hydrolase,"Peptide receptor (family A GPCR)","Hi
stone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Glycohormone receptor","HDAC class III","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cy
tochrome P450 family 3A","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Ceramide turnover","Glycoprotein hormone receptors","3.5.1.- Histone deacetylases (HDACs)","CYP2 famil
y: drug metabolising subset","CYP1 family","CYP3 family","Sphingomyelin phosphodiesterase"}

> <pathway_reactome>
{Disease,"Cell Cycle","Organelle biogenesis and maintenance","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Infectious disease",Mitotic,"Mitochondrial biogenesi
s","RNA Polymerase II Transcription","Cellular responses to stress","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Leishmania infection","M Phase","Transcr
iptional activation of mitochondrial biogenesis","Generic Transcription Pathway","Cellular response to hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosy
nthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Oxygen-depende
nt proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Anti-inflammatory response
 favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation",Xenobiotics,"Biosynthesis of maresins","FOXO-mediated transcription of oxidati
ve stress","metabolic and neuronal genes","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-de
alkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cambinol,14513-15-6,14513156,"SIRT1/2 Inhibitor IV, Cambinol",NSC112546,NSC-112546,MFCD09057543,"NSC 112546",NSC-1125476,NSC1125476,NCIStruc1_001428,NCIStruc1001428,NCIStruc1-001428,"NCIStruc1 001428
",NCIStruc2_001159,NCIStruc2001159,NCIStruc2-001159,"NCIStruc2 001159",CHEMBL491960,SCHEMBL2538372,BDBM29040,DTXSID40390573,HMS3261K21,BCP28973,EX-A1837,EXA1837,ZINC7996283,Tox21_,Tox21,Tox21-,T4019,C
ambinol}

> <pdid>
PD015687

> <targets>
{SIRT1,SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3246390}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1950   -3.0115    0.0000 C   0  0
    6.4915   -3.7659    0.0000 C   0  0
    7.7931   -3.0204    0.0000 O   0  0
    6.4864   -5.2659    0.0000 N   0  0
    5.1848   -6.0115    0.0000 C   0  0
    5.1797   -7.5115    0.0000 O   0  0
    3.8883   -5.2570    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19785

> <plate>
PLATE 011

> <well>
C9

> <supplier_cmpd_name>
Dexrazoxane HCl

> <ctcr_id>
431

> <supplier_cmpd_id>
T6467

> <smiles>
C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <pd_targets>
{TOP2A,REP,LMNA}

> <pathway_gtopdb>
{Enzyme,Isomerase,"Other nuclear protein",Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases","Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex",Disease,"Infectious disease","SARS-CoV Infections"
,"M Phase","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Replication of the SARS-CoV-2 genome","Nuclear Envelope (NE) Re
assembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"chelating agent","topoisomerase inhibitor"}

> <synonyms>
{24613-06-7,24613067,"Razoxane, (R)-","Razoxane, (R)",ICRF-186,ICRF186,UNII-GGX7PSE8Z2,UNIIGGX7PSE8Z2,NSC169779,GGX7PSE8Z2,"(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE","(S)4,4'(1METHYL1
,2ETHANEDIYL)BIS2,6PIPERAZINEDIONE",NSC-169779,"(R)-4,4'-(propane-1,2-diyl)bis(piperazine-2,6-dione)","(R)4,4'(propane1,2diyl)bis(piperazine2,6dione)",Levrazoxane,NCIMech_000085,NCIMech000085,NCIMech-
000085,"NCIMech 000085",NCIMech_000121,NCIMech000121,NCIMech-000121,"NCIMech 000121",T6467,"NSC 169779","Dexrazoxane HCl","ICRF 186"}

> <pdid>
PD000493

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{298076}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   14.7199   -4.3382    0.0000 Cl  0  0
   13.9320   -3.0617    0.0000 C   0  0
   14.6435   -1.7412    0.0000 C   0  0
   13.8556   -0.4648    0.0000 C   0  0
   12.3562   -0.5089    0.0000 C   0  0
   11.5680    0.7673    0.0000 Cl  0  0
   11.6479   -1.8255    0.0000 C   0  0
   12.4326   -3.1059    0.0000 C   0  0
   10.1554   -1.9824    0.0000 C   0  0
    9.1517   -0.8676    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.9382   -2.9695    0.0000 C   0  0
    9.4054   -3.2814    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9940    0.0000 C   0  0
    5.2056   -4.4940    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19786

> <plate>
PLATE 011

> <well>
C10

> <supplier_cmpd_name>
AGK2

> <ctcr_id>
8345

> <supplier_cmpd_id>
T6371

> <smiles>
Clc1ccc(Cl)c(c1)c2oc(cc2)\C=C(C#N)\C(=O)Nc3cccc4ncccc34

> <pd_targets>
{SIRT1,SIRT2,SIRT3,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,"Histone deacetylase","Protein Kinase","HDAC class III","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.5.1.- Histone deacetylases (HDACs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","FOXO-mediated transcription","Mitotic Metaphase and Anaphase","Tran
scriptional Regulation by TP53","Regulation of FOXO transcriptional activity by acetylation","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Regula
tion of TP53 Activity","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AGK2,AGK-2,304896-28-4,304896284,"AGK 2",UNII-DDF0L8606A,UNIIDDF0L8606A,"2-Cyano-3-(5-(2,5-dichlorophenyl)-2-furanyl)-N-5-quinolinyl-2-propenamide","2Cyano3(5(2,5dichlorophenyl)2furanyl)N5quinolinyl2
propenamide",CHEMBL224864,DDF0L8606A,MFCD01909444,"2-Propenamide, 2-cyano-3-(5-(2,5-dichlorophenyl)-2-furanyl)-N-5-quinolinyl-","2Propenamide, 2cyano3(5(2,5dichlorophenyl)2furanyl)N5quinolinyl","Sirtu
in 2 I",T6371,3233}

> <pdid>
PD003459

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2130404}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.6017   -1.8984    0.0000 Cl  0  0
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0076    0.0000 N   0  0
    5.1958   -1.5068    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.8976    0.7463    0.0000 C   0  0
    5.1966    1.4963    0.0000 C   0  0
    5.1966    2.9963    0.0000 C   0  0
    3.8976    3.7463    0.0000 C   0  0
    2.5985    2.9963    0.0000 C   0  0
    2.5985    1.4963    0.0000 C   0  0
    1.2995    0.7463    0.0000 C   0  0
   -0.0018    1.4940    0.0000 C   0  0
   -1.3005    0.7418    0.0000 N   0  0
   -1.2993   -0.7591    0.0000 N   0  0
   -2.5980   -1.5113    0.0000 C   0  0
   -2.7368   -2.9921    0.0000 N   0  0
   -4.2042   -3.3030    0.0000 C   0  0
   -4.9534   -2.0035    0.0000 C   0  0
   -3.9490   -0.8894    0.0000 N   0  0
    1.2995   -0.7537    0.0000 C   0  0
    0.0005   -1.5037    0.0000 C   0  0
    0.0005   -3.0037    0.0000 C   0  0
    1.2995   -3.7537    0.0000 C   0  0
    2.5986   -3.0037    0.0000 C   0  0
    2.5986   -1.5037    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  9  1  0
 30 25  1  0
  5 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19787

> <plate>
PLATE 011

> <well>
C11

> <supplier_cmpd_name>
Bisantrene

> <ctcr_id>
329

> <supplier_cmpd_id>
T4047

> <smiles>
Cl.C1CN=C(N\N=C/c2c3ccccc3c(\C=N/NC4=NCCN4)c5ccccc25)N1

> <pd_targets>
{NQO1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of polyamines","Regulation of ornithine decarboxylase (ODC)"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{NSC-337766,NSC337766,SCHEMBL4773,CHEMBL1979684,"9, bis(4,5-dihydro-1H-imidazol-2-ylhydrazone),dihydrochloride","9, bis(4,5dihydro1Himidazol2ylhydrazone),dihydrochloride","9, bis((4,5-dihydro-1H-imida
zol-2-yl)hydrazone), dihydrochloride","9, bis((4,5dihydro1Himidazol2yl)hydrazone), dihydrochloride",T4047,"NSC 337766",Bisantrene,"Bisantrene hydrochloride"}

> <pdid>
PD052218

> <targets>
{Topoisomerase}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{6326620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 N   0  0
    4.1872   -9.7254    0.0000 C   0  0
    3.3014  -10.9347    0.0000 C   0  0
    3.9068  -12.3071    0.0000 C   0  0
    5.3980  -12.4690    0.0000 C   0  0
    6.2839  -11.2586    0.0000 C   0  0
    5.6784   -9.8874    0.0000 C   0  0
    6.2932   -8.5192    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 20  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19788

> <plate>
PLATE 011

> <well>
C12

> <supplier_cmpd_name>
Inauhzin

> <ctcr_id>
11591

> <supplier_cmpd_id>
T1887

> <smiles>
CCC(Sc1nc2c(nn1)c1ccccc1[nH]2)C(=O)N1c2ccccc2Sc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s6744,inauhzin,309271-94-1,309271941,CBKinase1_002235,CBKinase1002235,CBKinase1-002235,"CBKinase1 002235",CBKinase1_014635,CBKinase1014635,CBKinase1-014635,"CBKinase1 014635",Oprea1_520286,Oprea15202
86,Oprea1-520286,"Oprea1 520286",Oprea1_774067,Oprea1774067,Oprea1-774067,"Oprea1 774067",SCHEMBL12821588,AOB1271,EX-A360,EXA360,SYN5075,BCP08991,3735AH,MFCD01819836,STK760853,AKOS001755077,MCULE-1250
539740,MCULE1250539740,AS-16441,AS16441,DA-33531,DA33531,HY-15869,HY15869,FT-0700284,FT0700284,J-018196,J018196,T1887,Inauhzin}

> <pdid>
PD012521

> <targets>
{SIRT1,MDM-2/p53,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5494506}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19789

> <plate>
PLATE 011

> <well>
C13

> <supplier_cmpd_name>
Ciprofloxacin

> <ctcr_id>
3043

> <supplier_cmpd_id>
T1640

> <smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,ALDH1A1,CYP1A2,PARC,PARE,TOP2B,MDTK,KDM4E,HRH3,HPGD,LMNA,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Oxidoreductase,Isomerase,"Ligand-gated ion channel","Cytochrome P450","Primary active transporter",
Eraser,"Family A G protein-coupled receptor",Protease,"GABA-A receptor","Cytochrome P450 family 1","ATP-binding cassette","Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine prote
ase","Cytochrome P450 family 1A","ABCB subfamily","Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 1A1","Histamine receptor","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP1 family","1.14.11.- Histone demethylases","Histamine re
ceptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction","Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Post-translational protein modification","Signaling by GPCR
","Metabolism of lipids",Mitotic,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","G0 and Early G1",Xenobiotics,"SUMOylation of DNA replication proteins","Amine ligand-binding receptors","Biosynthesis of D-
series resolvins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Nu
clear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Cipro,A841426,1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-iumyl)-3-quinolinecarboxylate,1cyclopropyl6fluoro4oxo7(1piperazin4iumyl)3quinolinecarboxylate,"Cipro XR",ciprofloxacin,85721-33-1,85721331,
Ciprobay,Ciprofloxacine,Ciproxan,Ciprofloxacina,"Cipro IV",Ciprofloxacino,Ciprofloxacinum,Ciproflox,Ciproxina,BAY,T1640,T0250,1503614,Ciprofloxacin,"Ciprofloxacin hydrochloride",CIPROFLOXACIN}

> <pdid>
PD000974

> <targets>
{}

> <classes>
{fungicide,antibacterial}

> <pubchem_cids>
{4011971,2764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    8.3381   -0.8432    0.0000 F   0  0
    6.8516   -1.0438    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -0.2276   -5.5062    0.0000 O   0  0
    0.7759   -4.3916    0.0000 O   0  0
   -2.1595   -3.7683    0.0000 C   0  0
   -3.1627   -4.8835    0.0000 C   0  0
   -4.6300   -4.5722    0.0000 C   0  0
   -5.0942   -3.1458    0.0000 C   0  0
   -4.0910   -2.0307    0.0000 C   0  0
   -2.6236   -2.3419    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19790

> <plate>
PLATE 011

> <well>
C14

> <supplier_cmpd_name>
CAY10602

> <ctcr_id>
11655

> <supplier_cmpd_id>
T4062

> <smiles>
Fc1ccc(cc1)n1c2nc3ccccc3nc2c(c1N)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAY10602,374922-43-7,374922437,"1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo(2,3-b)quinoxalin-2-amine","1(4fluorophenyl)3(phenylsulfonyl)1Hpyrrolo(2,3b)quinoxalin2amine",CHEMBL3941013,"3-(benzene
sulfonyl)-1-(4-fluorophenyl)pyrrolo(3,2-b)quinoxalin-2-amine","3(benzenesulfonyl)1(4fluorophenyl)pyrrolo(3,2b)quinoxalin2amine",C22H15FN4O2S,1-(4-Fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo,1(4Fluorop
henyl)3(phenylsulfonyl)1Hpyrrolo,T4062}

> <pdid>
PD019642

> <targets>
{SIRT1}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1915791}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 S   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0092   -7.5017    0.0000 C   0  0  1  0  0  0
    1.3107   -8.2475    0.0000 C   0  0
   -1.2879   -8.2567    0.0000 C   0  0
   -1.2835   -9.7576    0.0000 N   0  0
   -2.5798  -10.5122    0.0000 C   0  0
    0.0180  -10.5033    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    5.0987   -3.7559    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
  7 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19791

> <plate>
PLATE 011

> <well>
C15

> <supplier_cmpd_name>
OTS964

> <ctcr_id>
12748

> <supplier_cmpd_id>
T4135

> <smiles>
Oc1cc(C)c2c(c3c(scc3)c(=O)[nH]2)c1c1ccc([C@@H](C)CN(C)C)cc1.Cl

> <pd_targets>
{PBK,NEK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase TOPK family","Other protein kinase NEK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TOPK family","NIMA (never in mitosis gene a)- related kinase (NEK) family"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OTS-964,OTS964,1338545-07-5,1338545075,"OTS964 HCl","1338545-07-5 (HCl)","1338545075 (HCl)","OTS964 (hydrochloride)",SCHEMBL15092325,BCP28759,EX-A1467,EXA1467,CS-5121,CS5121,AC-29895,AC29895,AS-55866
,AS55866,HY-12467,HY12467,T4135}

> <pdid>
PD046247

> <targets>
{TOPK}

> <classes>
{MAPK}

> <pubchem_cids>
{89675898}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.5087    3.7592    0.0000 C   0  0
    7.8064    3.0070    0.0000 C   0  0
    7.8033    1.5061    0.0000 N   0  0
    6.5025    0.7576    0.0000 C   0  0
    5.2048    1.5099    0.0000 O   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.1073    3.7555    0.0000 C   0  0
    9.1125    5.2555    0.0000 C   0  0
   10.4142    6.0010    0.0000 C   0  0
   11.7106    5.2465    0.0000 C   0  0
   11.7054    3.7465    0.0000 C   0  0
   10.4038    3.0010    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
 24 19  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19792

> <plate>
PLATE 011

> <well>
C16

> <supplier_cmpd_name>
Sirtinol

> <ctcr_id>
3734

> <supplier_cmpd_id>
T6671

> <smiles>
CC(NC(=O)c1ccccc1N=Cc2c(O)ccc3ccccc23)c4ccccc4

> <pd_targets>
{SIR2,SIRT2,SIRT1,HST2,SIRT5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Organelle biogenesis and maintenance",Mitotic,"RNA Polymerase II Transcription","Mitochondrial biogenesis","M Phase","Generic Transcription Pathway","T
ranscriptional activation of mitochondrial biogenesis","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","N
uclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1,SIRT2}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{Sirtinol,410536-97-9,410536979,CHEMBL380797,2-((2-Hydroxynaphthalen-1-ylmethylene)amino)-N-(1-phenethyl)benzamide,2((2Hydroxynaphthalen1ylmethylene)amino)N(1phenethyl)benzamide,2-(((2-hydroxy-1-napht
hyl)methylene)amino)-N-(1-phenylethyl)benzamide,2(((2hydroxy1naphthyl)methylene)amino)N(1phenylethyl)benzamide,(E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzam,(E)2((2hydroxyna
phthalen1yl)methyleneamino)N(1phenylethyl)benzam,T6671,S2804}

> <pdid>
PD010564

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{2827646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
   11.5921   -0.0044    0.0000 Cl  0  0
    6.4872   -5.2588    0.0000 C   0  0
    6.4921   -3.7588    0.0000 C   0  0  1  0  0  0
    7.7945   -3.0130    0.0000 C   0  0
    9.0913   -3.7668    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    4.0238    3.4636    0.0000 S   0  0
    4.9055    2.2500    0.0000 C   0  0
    4.0238    1.0365    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 13  1  0
 22 18  2  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 12  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19793

> <plate>
PLATE 011

> <well>
C17

> <supplier_cmpd_name>
OTS514 hydrochloride(1338540-63-8(free base))

> <ctcr_id>
12749

> <supplier_cmpd_id>
T4134

> <smiles>
Cl.C[C@@H](CN)c1ccc(cc1)c1c2c([nH]c(=O)c3sccc23)c(C)cc1O

> <pd_targets>
{NEK1,PBK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase NEK family","Other protein kinase TOPK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","NIMA (never in mitosis gene a)- related kinase (NEK) family","TOPK family"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"TOPK inhibitor"}

> <synonyms>
{"OTS514 (hydrochloride)","OTS514 HCl","OTS514 hydrochloride","1338540-63-8 (free base)","1338540638 (free base)",CHEMBL4537262,SCHEMBL16908853,EX-A1932,EXA1932,"1338540-63-8(free base)","1338540638(f
ree base)",HY-18621A,HY18621A,s7652,CCG-268659,CCG268659,CS-0110966,CS0110966,T4134,"OTS514 hydrochloride(1338540-63-8(free base))"}

> <pdid>
PD057128

> <targets>
{TOPK}

> <classes>
{MAPK}

> <pubchem_cids>
{92044487}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 Cl  0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19794

> <plate>
PLATE 011

> <well>
C18

> <supplier_cmpd_name>
Selisistat

> <ctcr_id>
5955

> <supplier_cmpd_id>
T6111

> <smiles>
NC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23

> <pd_targets>
{SIRT1,SIRT2,SIRT3,HST2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III",Enzyme}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation","Cell Cy
cle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{49843-98-3,49843983,Selisistat,"6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide","6chloro2,3,4,9tetrahydro1Hcarbazole1carboxamide",EX-527,EX527,"EX 527",SEN0014196,"SIRT1 Inhibitor III","EX 52
7 (Selisistat)","EX-527 (S-enantiomer)","EX527 (Senantiomer)",CHEMBL420311,CHEBI:90369,"Selisistat S-enantiomer","Selisistat Senantiomer",1H-Carbazole-1-ca,1HCarbazole1ca,T6111,S1541,"EX 527 (Selisist
at)"}

> <pdid>
PD003330

> <targets>
{Sirtuin}

> <classes>
{Epigenetics,Cell Cycle/DNA Damage}

> <pubchem_cids>
{5113032}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
  -10.3980    1.4804    0.0000 O   0  0
  -10.4010    2.9804    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0257    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7820   -3.0144    0.0000 O   0  0
   -6.4793   -3.7581    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19795

> <plate>
PLATE 011

> <well>
C19

> <supplier_cmpd_name>
MD2-IN-1

> <ctcr_id>
12750

> <supplier_cmpd_id>
T4231

> <smiles>
COc1ccc(cc1OC)C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D2IN,MD2-IN-1,MD2IN1,111797-22-9,111797229,MDK7229,"(2E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one","(2E)1(3,4dimethoxyphenyl)3(3,4,5trimethoxyphenyl)prop2en1one","(E)-1-(3,4-
dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one","(E)1(3,4dimethoxyphenyl)3(3,4,5trimethoxyphenyl)prop2en1one",450342-04-8,450342048,CHEMBL596041,EX-A3243,EXA3243,ZINC5016575,MDK7229(MD2-IN
-1),MDK7229(MD2IN1),MFCD0106,T4231}

> <pdid>
PD087505

> <targets>
{"Myeloid differentiation protein 2?(MD2)"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5724738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    9.1168    9.2901    0.0000 C   0  0
    7.6256    9.1281    0.0000 C   0  0
    6.7396   10.3385    0.0000 C   0  0
    5.2484   10.1764    0.0000 C   0  0
    4.3625   11.3868    0.0000 C   0  0
    4.6431    8.8040    0.0000 N   0  0
    5.5290    7.5935    0.0000 C   0  0
    4.9262    6.2190    0.0000 S   0  0
    5.8143    5.0092    0.0000 C   0  0
    5.2115    3.6348    0.0000 C   0  0
    3.7206    3.4702    0.0000 O   0  0
    6.0996    2.4249    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0317    0.7359    0.0000 S   0  0
    7.0203    7.7556    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
 16 28  1  0
 28 13  1  0
  7 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19796

> <plate>
PLATE 011

> <well>
C20

> <supplier_cmpd_name>
SirReal2

> <ctcr_id>
11662

> <supplier_cmpd_id>
T6984

> <smiles>
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1

> <pd_targets>
{SIRT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT2}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{SirReal2,709002-46-0,709002460,"SirReal 2",CHEMBL3770903,C22H20N4OS2,1848251-24-0,1848251240,SirReal-2,3TE,SCHEMBL20609259,"SirReal2, >=98 (HPLC)",ZINC818861,BDBM50148781,s7845,STL019057,AKOS00065121
6,CCG-268892,CCG268892,MCULE-6908094772,MCULE6908094772,NCGC00387496-01,NCGC0038749601,NCGC00387496-03,NCGC0038749603,HY-100,HY100,T6984}

> <pdid>
PD016464

> <targets>
{SIRT2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1096292}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
   16.2176    2.7085    0.0000 C   0  0
   16.1048    4.2043    0.0000 C   0  0
   14.6473    4.5591    0.0000 C   0  0
   13.8813    3.2844    0.0000 N   0  0
   14.8300    2.1390    0.0000 C   0  0
   12.3849    3.1683    0.0000 C   0  0
   11.7364    1.8149    0.0000 C   0  0
   10.2401    1.6989    0.0000 C   0  0
    9.5915    0.3454    0.0000 O   0  0
    8.0952    0.2294    0.0000 C   0  0
    7.4450   -1.1224    0.0000 C   0  0
    5.9493   -1.2353    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.7538    1.3554    0.0000 C   0  0
    7.2495    1.4683    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19797

> <plate>
PLATE 011

> <well>
C21

> <supplier_cmpd_name>
E6446

> <ctcr_id>
12751

> <supplier_cmpd_id>
T4206

> <smiles>
C1CCN(C1)CCCOc1ccc(cc1)c1nc2c(o1)cc(cc2)OCCCN1CCCC1

> <pd_targets>
{TLR9,TLR7}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{E6446,1219925-73-1,1219925731,CHEMBL4065452,SCHEMBL12396763,BCP29146,BDBM50252308,ZINC68203163,CS-3967,CS3967,HY-12756,HY12756,"E 6446","E 6446; E-6446","E 6446; E6446",6-(3-Pyrrolizinopropoxy)-2-(4-
(3-pyrrolizinopropoxy)phenyl)benzoxazole,6(3Pyrrolizinopropoxy)2(4(3pyrrolizinopropoxy)phenyl)benzoxazole,T4206}

> <pdid>
PD087498

> <targets>
{TLR7,TLR9}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{45102599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -3.9074    8.2480    0.0000 C   0  0
   -5.2054    7.4961    0.0000 O   0  0
   -3.9101    9.7480    0.0000 O   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 O   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 13  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19798

> <plate>
PLATE 011

> <well>
C22

> <supplier_cmpd_name>
OSS_128167

> <ctcr_id>
12752

> <supplier_cmpd_id>
T4328

> <smiles>
O=C(Nc1cc(ccc1)C(=O)Nc2cc(C(=O)O)c(O)cc2)c3ccco3

> <pd_targets>
{SIRT6,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Eraser,"Nuclear receptor","Histone deacetylase","Nuclear hormone receptor subfamily 1","HDAC class III","Nuclear hormone receptor subfamily 1 group F","N
uclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.5.1.- Histone deacetylases (HDACs)","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Homology Directed Repair","Generic Transcription Pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Processing of DNA double-strand break ends","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SS12816,SS-12816,"SS 12816",887686-02-4,887686024,OSS_128167,OSS128167,OSS-128167,"OSS 128167","5-(3-(Furan-2-carboxamido)benzamido)-2-hydroxybenzoic acid","5(3(Furan2carboxamido)benzamido)2hydroxybe
nzoic acid",CHEMBL1588664,MLS001208603,SCHEMBL16179714,HMS2819N24,BCP28960,EX-A3569,EXA3569,ZINC4945038,"5-((3-(furan-2-carbonylamino)benzoyl)amino)-2-hydroxybenzoic aci","5((3(furan2carbonylamino)ben
zoyl)amino)2hydroxybenzoic aci",T4328}

> <pdid>
PD078499

> <targets>
{SIRT6,SIRT2,SIRT1,HBV,Sirtuin}

> <classes>
{Chromatin/Epigenetic,Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{6496840}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19799

> <plate>
PLATE 011

> <well>
D3

> <supplier_cmpd_name>
Benzoyl peroxide

> <ctcr_id>
4769

> <supplier_cmpd_id>
T0764

> <smiles>
O=C(OOC(=O)c1ccccc1)c2ccccc2

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"oxidizing agent"}

> <synonyms>
{"BENZOYL PEROXIDE",94-36-0,94360,"Dibenzoyl peroxide","Peroxide, dibenzoyl",Benzoperoxide,"Benzoyl superoxide",Acetoxyl,Benoxyl,Lucidol,Panoxyl,"Benzol peroxide",Dibenzoylperoxid,Benzoylperoxid,Asido
pan,Persadox,Benzac,Eloxyl,Mytolac,Oxylite,T0764,1503004,"Benzoyl peroxide"}

> <pdid>
PD001111

> <targets>
{}

> <classes>
{keratolytic}

> <pubchem_cids>
{7187}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
  -14.2975    3.7341    0.0000 Cl  0  0
   -3.8964   -0.7545    0.0000 N   0  0
    6.2990    1.1172    0.0000 Cl  0  0
    3.7990    1.1172    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  9 21  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19800

> <plate>
PLATE 011

> <well>
D4

> <supplier_cmpd_name>
UAMC 00039 dihydrochloride

> <ctcr_id>
11840

> <supplier_cmpd_id>
T4467

> <smiles>
C1CCN(CC1)C(=O)[C@H](CCNCc1ccc(cc1)Cl)N.Cl.Cl

> <pd_targets>
{DPP4,DPP7,DPP9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily","Serine protease S28 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase","S28: Lysosomal Pro-Xaa carboxypeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Peptide hormone metabolism","Innate Immune System","Incretin synthesis",secretion,"and inactivation","Neutrophil degranulation",Synthesis,"and inactivation o
f Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4,DPP7}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{"UAMC 00039 dihydrochloride",697797-51-6,697797516,"uamc00039 dihydrochloride","UAMC00039 (dihydrochloride)","UAMC00039 2HCl",BCP20664,AKOS024458434,CS-6868,CS6868,BS-17395,BS17395,HY-101769,HY101769
,B5780,T4467}

> <pdid>
PD049912

> <targets>
{"Dipeptidyl peptidase II"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{24757888}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19801

> <plate>
PLATE 011

> <well>
D5

> <supplier_cmpd_name>
Gallic acid

> <ctcr_id>
1796

> <supplier_cmpd_id>
T0877

> <smiles>
OC(=O)c1cc(O)c(O)c(O)c1

> <pd_targets>
{KDM4E,MAPK1,TP53,DPP4,HSD17B10,CA9,CA7,CA5B,P4HA1,ST3GAL1,CA6,GAPDH,MAPT,LEF,FUT4,FFP,CA1,LMNA,FUT7,SERPINE1,SQLE,CA5A,CA13,SELP,LUXP,CA12,SELL,TDP1,ALDOA,ALD,CA3,CA2,FUT6,CA4,RORC,ALDH1A1,HPGD,CA14,
TLR2,GALNT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Secreted protein",Adhesion,"Unclassified protein","Membrane receptor",Eraser,Kinase,Protease,Ox
idoreductase,Lyase,Transferase,Hydrolase,"Nuclear receptor","Toll-like and Il-1 receptors","Lysine demethylase","Protein Kinase","Serine protease","Metallo protease","Nuclear hormone receptor subfamil
y 1","Jumonji domain-containing","CMGC protein kinase group","Serine protease SC clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase MAPK family","Ser
ine protease S9B subfamily","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Carbonic anhydrases","Lanosterol biosynthesis pathway","CD molecules","Nuc
lear hormone receptors","Eicosanoid turnover","Catalytic receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SC: Serine (S) Peptidases","1F. Retinoic acid-rela
ted orphans","Prostaglandin synthases","Pattern recognition receptors","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","Toll-like receptor family","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Metabolism of proteins",Metabolism,"Cellular responses to external stimuli","Extracellular matrix organization",Disease,"Neuronal System","Gene expression (Transcription
)",Hemostasis,"DNA Repair","Transport of small molecules","Vesicle-mediated transport","Innate Immune System","Cell Cycle Checkpoints","Peptide hormone metabolism","Metabolism of amino acids and deriv
atives","Cellular responses to stress","Reversible hydration of carbon dioxide","Collagen formation","Infectious disease","Metabolism of carbohydrates","Transmission across Chemical Synapses","Cytokin
e Signaling in Immune system",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Platelet activation","signaling and aggregation","Adaptive Immune System","DNA Double-Strand Break Repai
r","O2/CO2 exchange in erythrocytes","Biological oxidations","Membrane Trafficking","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Incretin synthesis",secretion,"and inactivation","Branc
hed-chain amino acid catabolism","Cellular response to hypoxia","Collagen biosynthesis and modifying enzymes","SARS-CoV Infections","Glucose metabolism","Neurotransmitter receptors and postsynaptic si
gnal transmission","Uptake and actions of bacterial toxins","Blood group systems biosynthesis","Signaling by Interleukins","M Phase","Generic Transcription Pathway","Metabolism of steroids","Response 
to elevated platelet cytosolic Ca2+","Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell","Nonhomologous End-Joining (NHEJ)","Erythrocytes take up carbon dioxide and release oxyg
en","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Intra-Golgi and retrograde Golgi-to-ER traffic","Toll Like Receptor 5 (TLR5) Cascade","p53-D
ependent G1/S DNA damage checkpoint",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Regulation of gene expression by Hypoxia-inducible Factor","SARS-CoV-1 Infection",Gluconeogenesis,
"Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Lewis blood group biosynthesis","Interleukin-12 family signaling","Mitotic Metaphase and Anaphase","Tran
scriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Platelet degranulation","Transcriptional regulation by RUNX3","Ethanol oxidation","Bi
osynthesis of DHA-derived SPMs","Toll Like Receptor 2 (TLR2) Cascade","Golgi-to-ER retrograde transport","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Translatio
n of structural proteins","Post NMDA receptor activation events","Interleukin-12 signaling","Mitotic Anaphase","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Activation of gene expression b
y SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Toll Like Receptor TLR6:TLR2 Cascade","COPI-independent Golgi-to-ER retrograde traffic","MAP
 kinase activation","Stabilization of p53","Maturation of protein 3a","Activation of AMPK downstream of NMDARs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nu
clear Envelope (NE) Reassembly","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initia
tion of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9,SELP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor","PPAR receptor agonist"}

> <synonyms>
{"Gallic acid","3,4,5-Trihydroxybenzoic acid","3,4,5Trihydroxybenzoic acid",149-91-7,149917,gallate,"Benzoic acid, 3,4,5-trihydroxy-","Benzoic acid, 3,4,5trihydroxy","Gallic acid, tech.",GALOP,"Pyroga
llol-5-carboxylic acid","Pyrogallol5carboxylic acid","Kyselina gallova","HSDB 2117","3,4,5-Trihydroxybenzoate","3,4,5Trihydroxybenzoate",MFCD00002510,"CCRIS 5523",Gallic,T0877,NSC20103,210369,"GALLIC 
ACID"}

> <pdid>
PD002145

> <targets>
{}

> <classes>
{astringent,antineoplastic,antibacterial}

> <pubchem_cids>
{370}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   -1.3127   -5.2403    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6041   -2.9862    0.0000 O   0  0
   -0.0048   -2.9949    0.0000 S   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 C   0  0
    9.0807   -9.7688    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19802

> <plate>
PLATE 011

> <well>
D6

> <supplier_cmpd_name>
Racecadotril

> <ctcr_id>
1172

> <supplier_cmpd_id>
T1176

> <smiles>
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2

> <pd_targets>
{ABCB11,ABCC3,CYP2C9,CYP2C19,CYP2D6,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCB subfamily","ABCC subfamily",Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 famil
y 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450
 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily","ABCC subfamily",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol","Biological oxidations","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged 
by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2"}

> <broad_targets>
{MME}

> <broad_moa>
{"enkephalinase inhibitor"}

> <synonyms>
{Racecadotril,81110-73-8,81110738,Acetorphan,"Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate","Benzyl 2(3(acetylthio)2benzylpropanamido)acetate","S049; Sinorphan","Racecadotril (Acetorphan)","be
nzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate","benzyl (3(acetylthio)2benzylpropanoyl)glycinate",MFCD00865520,Tiorfan,"benzyl 2-((2-(acetylsulfanylmethyl)-3-","benzyl 2((2(acetylsulfanylmethyl)3",T
1176,S2503,SAM001247060,Prestw-626,Racecadotril,CPD000449320}

> <pdid>
PD001681

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{107751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -5.0577    5.3937    0.0000 S   0  0
   -6.5495    5.2364    0.0000 O   0  0
   -4.4482    6.7651    0.0000 N   0  0
   -2.9565    6.9229    0.0000 C   0  0
   -2.3472    8.2936    0.0000 C   0  0
   -3.2297    9.5066    0.0000 C   0  0
   -4.7214    9.3488    0.0000 C   0  0
   -5.3306    7.9781    0.0000 C   0  0
   -5.6676    4.0233    0.0000 O   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6936    4.0776    0.0000 N   0  0
    0.2342    5.5056    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    1.2996   -2.2502    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  2  0
 12 22  1  0
 22 23  2  3
 23  9  1  0
 10 24  1  0
 24  5  1  0
 24 25  2  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
  2 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19803

> <plate>
PLATE 011

> <well>
D7

> <supplier_cmpd_name>
CIL56

> <ctcr_id>
12753

> <supplier_cmpd_id>
T4309

> <smiles>
O=S(C1=CC2=C(C=C1)C3=C(C=C(S(=O)(N4CCCCC4)=O)C=C3)/C2=N\O)(N5CCCCC5)=O

> <pd_targets>
{LMNA,HTT,TSHR,HPGD,TP53,MAPT,TDP1,HSD17B10,ALDH1A1,LEF,NPSR1,POLB,KDM4E,RORC,LMP1,HSF1,PAX8}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein","Membrane receptor",Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Family A G protein-coupled receptor",Protease,Hydrol
ase,Oxidoreductase,Eraser,"Nuclear receptor","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Glycohormone recepto
r","Cysteine protease CA clan","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C1A fa
mily","Metallo protease M34 family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Glycoprotein hormone receptors","Prostaglandin synthases","Neuropeptid
e S receptor","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","DNA Repair","Cellular responses to external stimuli",Mitotic,"RNA Polymerase II Transcription","Infectious disease
","Metabolism of lipids","Cell Cycle Checkpoints","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Biological oxidations","Base Exc
ision Repair","Cellular responses to stress","M Phase","Generic Transcription Pathway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints",
"Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Uptake and actio
ns of bacterial toxins","Resolution of Abasic Sites (AP sites)","Cellular response to heat stress","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Leishmania parasite growth an
d survival","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Uptake and function of anthrax tox
ins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","HSF1-dependent transactivation","Mitotic Anaphase","Regulation of MECP2 expre
ssion and activity","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation even
ts","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cyt
okines production","Stabilization of p53","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CIL56,300802-28-2,300802282,"CA3 - Bio-X","CA3  BioX","2,7-bis(piperidin-1-ylsulfonyl)-9H-fluoren-9-one oxime","2,7bis(piperidin1ylsulfonyl)9Hfluoren9one oxime","2,7-Bis(1-piperidinylsulfonyl)-9H-flu
oren-9-one oxime","2,7Bis(1piperidinylsulfonyl)9Hfluoren9one oxime",CIL-56,ChemDiv1_019847,ChemDiv1019847,ChemDiv1-019847,"ChemDiv1 019847",Oprea1_120721,Oprea1120721,Oprea1-120721,"Oprea1 120721",Opr
ea1_311942,Oprea1311942,Oprea1-311942,"Oprea1 311942",MLS000880133,CIL56(CA3),CHEMBL1349063,REGID_for_CID_6,REGIDforCID6,REGID-for-CID-6,"REGID for CID 6",T4309}

> <pdid>
PD003535

> <targets>
{ROS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{654092}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
  -12.4419   -1.1564    0.0000 S   0  0
  -13.7406   -0.4040    0.0000 C   0  0
  -15.0419   -1.1517    0.0000 C   0  0  2  0  0  0
  -15.0446   -2.6517    0.0000 N   0  0
  -16.3405   -0.3993    0.0000 C   0  0
  -17.6412   -1.1465    0.0000 O   0  0
  -16.3378    1.1007    0.0000 O   0  0
  -11.1406   -0.4088    0.0000 C   0  0
   -9.8420   -1.1611    0.0000 C   0  0
   -8.5406   -0.4135    0.0000 C   0  0
   -7.2420   -1.1658    0.0000 C   0  0
   -5.9406   -0.4182    0.0000 C   0  0
   -4.6420   -1.1706    0.0000 C   0  0
   -4.6433   -2.6714    0.0000 N   0  0
   -3.3447   -3.4237    0.0000 C   0  0
   -2.0448   -2.6753    0.0000 O   0  0
   -3.3459   -4.9138    0.0000 C   0  0  2  0  0  0
   -2.5998   -6.2151    0.0000 C   0  0
   -4.0998   -6.2106    0.0000 C   0  0
   -1.2899   -5.4844    0.0000 C   0  0
   -2.5863   -7.7150    0.0000 C   0  0
   -3.3398   -0.4244    0.0000 C   0  0
   -2.0427   -1.1777    0.0000 O   0  0
   -3.3354    1.0756    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 18 19  1  0
 19 17  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19804

> <plate>
PLATE 011

> <well>
D8

> <supplier_cmpd_name>
Cilastatin

> <ctcr_id>
11134

> <supplier_cmpd_id>
T2583

> <smiles>
S(C[C@H](N)C(=O)O)CCCC/C=C(\NC(=O)[C@@H]1C(C1)(C)C)/C(=O)O

> <pd_targets>
{DPEP1,FFP,TGR}

> <pathway_gtopdb>
{Enzyme,Protease,Transferase,"Metallo protease","Metallo protease MJ clan","Metallo protease M19 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MJ: Metallo (M) Peptidases","M19: Membrane dipeptidase"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","LTC4-CYSLTR mediated IL4 production
"}

> <broad_targets>
{DPEP1}

> <broad_moa>
{"dehydropeptidase inhibitor"}

> <synonyms>
{Cilastatin,82009-34-5,82009345,Cilastatinum,Cilastatina,Cilastatine,UNII-141A6AMN38,UNII141A6AMN38,CHEBI:3697,"Cilastatin acid",141A6AMN38,"MK 0791","82009-34-5 (free acid)","82009345 (free acid)","C
ilastatine (French)","Cilastatinum (Latin)","Cilastatina (Spanish)","Cilastatin (INN:BAN)",C,T2583}

> <pdid>
PD009460

> <targets>
{"Dipeptidase 1"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{6435415}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19805

> <plate>
PLATE 011

> <well>
D9

> <supplier_cmpd_name>
Tiopronin

> <ctcr_id>
3522

> <supplier_cmpd_id>
T1630

> <smiles>
CC(S)C(=O)NCC(O)=O

> <pd_targets>
{ACE,MAPT,TDP1,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein",Protease,Hydrolase,Oxidoreductase,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System","DNA Repair",Metabolism,"Cell Cycle","Peptide hormone metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biological oxida
tions",Mitotic,"Metabolism of Angiotensinogen to Angiotensins","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of comp
ounds","M Phase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Mitotic Anaphase","Activation of AM
PK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent","reducing agent"}

> <synonyms>
{1953-02-2,1953022,N-(2-Mercaptopropionyl)glycine,N(2Mercaptopropionyl)glycine,Acadione,Captimer,Thiopronine,Mucolysin,Capen,Epatiol,Thiola,Thiosol,"2-(2-sulfanylpropanoylamino)acetic acid","2(2sulfan
ylpropanoylamino)acetic acid","Tiopronin (Thiola)","Glycine, N-(2-mercapto-1-oxopropyl)-","Glycine, N(2mercapto1oxopropyl)","A-MERCAPTOPROPIONYL GL","AMERCAPTOPROPIONYL GL",T1630,S2062,Tiopronin}

> <pdid>
PD000147

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5483}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    3.8847   -8.2572    0.0000 B   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7808  -10.5183    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.5880   -7.5031    0.0000 O   0  0
    3.8794   -9.7572    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
  1 29  1  0
  1 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19806

> <plate>
PLATE 011

> <well>
D10

> <supplier_cmpd_name>
Delanzomib

> <ctcr_id>
1062

> <supplier_cmpd_id>
T6027

> <smiles>
B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O

> <pd_targets>
{CYP3A4,ELANE,PSMB9,PSMB10,PSMB5,CTSG,CMA1,PSMB8,PSMB2,PSMB1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Protease,Hydrolase,"Cytochrome P450 family 3","Serine protease","Threonine protease","Cytochrome P450 family 3A","Serine protease PA clan","Threonine protease PBT clan","Cyto
chrome P450 3A4","Serine protease S1A subfamily","Threonine protease T1B subfamily","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Peptidases and proteinases","CYP3 family","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","S1: Chymotrypsin","T1: Proteasome"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle",Disease,"Extracellular matrix organization","Metabolism of lipids","Innate Immune System",Mitotic,"Infectious disease","Degradation of the extracellular matrix
","Biosynthesis of specialized proresolving mediators (SPMs)","Complement cascade","Regulation of mitotic cell cycle","Infection with Mycobacterium tuberculosis","Activation of Matrix Metalloproteinas
es","Biosynthesis of DHA-derived SPMs","Regulation of Complement cascade","APC/C-mediated degradation of cell cycle proteins","Response of Mtb to phagocytosis","Biosynthesis of maresins","Activation o
f APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Suppression of apoptosis","Biosynthesis of maresin-like SPMs","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 media
ted degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CMA1,CTSG,CYP3A4,ELANE}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{"EP18770 (DELANZOMIB",AKOS032947283,T6027,S1157,Delanzomib,"CEP-18770 (Delanzomib)"}

> <pdid>
PD056797

> <targets>
{Proteasome,Apoptosis,NF-ºB}

> <classes>
{Proteases,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{74318895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19807

> <plate>
PLATE 011

> <well>
D11

> <supplier_cmpd_name>
2-Isopropylphenol

> <ctcr_id>
12754

> <supplier_cmpd_id>
T0656

> <smiles>
CC(C)C1=CC=CC=C1O

> <pd_targets>
{GABRA1,GABRB2,GABRG2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ISOPROPYLPHENO,2-Isopropylphenol,2Isopropylphenol,88-69-7,88697,o-Hydroxycumene,oHydroxycumene,O-ISOPROPYLPHENOL,OISOPROPYLPHENOL,o-Cumenol,oCumenol,ISOPROPYLPHENOL,2-(1-Methylethyl)phenol,2(1Methyle
thyl)phenol,1-Hydroxy-2-isopropylbenzene,1Hydroxy2isopropylbenzene,"Phenol, o-isopropyl-","Phenol, oisopropyl","Phenol, 2-(1-methylethyl)-","Phenol, 2(1methylethyl)",ortho-isopropylphenol,orthoisoprop
ylphenol,"Prodox 131",ISOPROPYLP,T0656}

> <pdid>
PD055451

> <targets>
{Antioxidant}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{6943}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 55  0  0  1  0            999 V2000
    2.6304   11.9895    0.0000 C   0  0
    2.6316   10.4895    0.0000 C   0  0
    1.7658    9.9891    0.0000 C   0  0
    3.9315    9.7393    0.0000 C   0  0
    3.9327    8.2384    0.0000 C   0  0  2  0  0  0
    2.6318    7.4901    0.0000 N   0  0
    1.3327    8.2417    0.0000 C   0  0
    1.3340    9.2417    0.0000 O   0  0
    0.0318    7.4934    0.0000 C   0  0  2  0  0  0
    0.0268    5.9925    0.0000 C   0  0
   -1.2750    5.2456    0.0000 C   0  0
   -1.2799    3.7448    0.0000 C   0  0
    0.0150    2.9878    0.0000 C   0  0
    0.0070    1.4878    0.0000 C   0  0
   -1.2961    0.7448    0.0000 C   0  0
   -2.5911    1.5018    0.0000 C   0  0
   -2.5830    3.0018    0.0000 C   0  0
   -1.2673    8.2450    0.0000 N   0  0
   -2.5682    7.4967    0.0000 C   0  0
   -2.5701    5.9967    0.0000 O   0  0
   -3.8672    8.2483    0.0000 C   0  0
   -5.1682    7.4999    0.0000 N   0  0
   -6.4676    8.2493    0.0000 C   0  0
   -7.7663    7.4987    0.0000 C   0  0
   -7.7656    5.9987    0.0000 O   0  0
   -6.4663    5.2493    0.0000 C   0  0
   -5.1676    5.9999    0.0000 C   0  0
    5.2317    7.4868    0.0000 C   0  0
    5.2305    6.4868    0.0000 O   0  0
    6.5327    8.2352    0.0000 N   0  0
    7.8317    7.4835    0.0000 C   0  0  1  0  0  0
    7.8267    5.9827    0.0000 C   0  0
    6.5250    5.2358    0.0000 C   0  0
    5.2263    5.9866    0.0000 C   0  0
    3.9268    5.2374    0.0000 C   0  0
    3.9258    3.7374    0.0000 C   0  0
    5.2244    2.9866    0.0000 C   0  0
    6.5239    3.7357    0.0000 C   0  0
    9.1327    8.2319    0.0000 C   0  0
    9.1339    9.2319    0.0000 O   0  0
   10.4317    7.4802    0.0000 N   0  0
   11.7326    8.2286    0.0000 C   0  0  1  0  0  0
   11.7314    9.7294    0.0000 C   0  0
   10.4316   10.4796    0.0000 C   0  0
   10.4304   11.9796    0.0000 C   0  0
    9.5658    9.9792    0.0000 C   0  0
   13.0317    7.4769    0.0000 C   0  0
   13.0298    5.9769    0.0000 O   0  0
   14.3326    8.2253    0.0000 C   0  0  1  0  0  0
   15.6307    7.4737    0.0000 C   0  0
   13.5843    9.3922    0.0000 C   0  0
   15.0843    9.3901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19808

> <plate>
PLATE 011

> <well>
D12

> <supplier_cmpd_name>
Carfilzomib

> <ctcr_id>
5576

> <supplier_cmpd_id>
T1795

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4

> <pd_targets>
{PSMB5,PSMB2,PSMB1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,CTSB,ADRM1,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,P
SMD11,PSMD12,PSMD13,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,GSTO1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Cytochrome P450",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Threonine protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","Potassium 
channels","Threonine protease PBT clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Metallo protease MP clan","Voltage-gated potassium channel","Threonine protease T1A subfamily","Cytochr
ome P450 3A4","Cysteine protease C1A family","Metallo protease M67 family","Threonine protease T1B subfamily","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","2.5.1.18 Glutathione transferases","Voltage-gated ion channels","PB: Threonine (T) Peptidases","CA: Cysteine (C) Peptidases","Potassium channels",
"T1: Proteasome","C1: Papain","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Muscle contraction",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Cardiac conduction","Regulation of mitotic cell cycle","Toll-like Receptor Casc
ades","Signaling by Interleukins","Phase 3 - rapid repolarisation","APC/C-mediated degradation of cell cycle proteins","Trafficking and processing of endosomal TLR","Interleukin-12 family signaling","
Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Interleukin-12 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycl
in A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{Carfilzomib,868540-17-4,868540174,Kyprolis,"Carfilzomib (PR-171)","Carfilzomib (PR171)",PR-171,PR171,UNII-72X6E3J5AR,UNII72X6E3J5AR,72X6E3J5AR,CHEMBL451887,CHEBI:65347,NCGC00249613-01,NCGC0024961301,
DSSTox_CID_28616,DSSToxCID28616,DSSTox-CID-28616,"DSSTox CID 28616",DSSTox_RID_82886,DSSToxRID82886,DSSTox-RID-82886,"DSSTox RID 82886",DSSTox_GSID_48690,DSSToxGSID48690,DSSTox-GSID-48690,"DSSTox GSID
 48690",CAS-868540-17-4,CAS868540174,"Carfilzomib (USAN:INN",T1795,758252,S2853,"NSC 758252"}

> <pdid>
PD004089

> <targets>
{Apoptosis,Autophagy,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11556711}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 N   0  0
    2.6008    3.0047    0.0000 C   0  0
    3.8992    3.7574    0.0000 C   0  0
    5.2001    3.0105    0.0000 C   0  0
    3.8961    5.2574    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5967    6.0056    0.0000 C   0  0
    2.5937    7.5056    0.0000 C   0  0
    1.2931    8.2530    0.0000 C   0  0
    1.2870    9.7538    0.0000 C   0  0
   -0.0147   10.4993    0.0000 C   0  0
   -0.0044    7.5003    0.0000 C   0  0
   -0.0013    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19809

> <plate>
PLATE 011

> <well>
D13

> <supplier_cmpd_name>
GSK2981278

> <ctcr_id>
11844

> <supplier_cmpd_id>
T4050

> <smiles>
OCc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"ROR modulator"}

> <synonyms>
{GSK2981278,1474110-21-8,1474110218,"ROR gama modulator 1",UNII-L49V5G013I,UNIIL49V5G013I,CHEMBL4225088,L49V5G013I,GSK-2981278,GTPL9661,SCHEMBL15352875,BCP17156,EX-A1179,EXA1179,BDBM50461084,s6610,ZIN
C142250256,CS-5449,CS5449,BS-15442,BS15442,HY-19770,HY19770,"GSK-2981278;GSK 2981278;ROR gama modulato","GSK2981278;GSK 2981278;ROR gama modulato",T4050}

> <pdid>
PD043653

> <targets>
{ROR¦Ã,ROR}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89875987}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
   -2.6275   -7.4852    0.0000 C   0  0
   -2.6192   -5.9852    0.0000 O   0  0
   -1.3157   -5.2412    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6048   -2.9858    0.0000 N   0  0
   -3.9074   -3.7313    0.0000 C   0  0
   -3.9126   -5.2313    0.0000 O   0  0
   -5.2048   -2.9768    0.0000 C   0  0
   -5.2026   -1.4759    0.0000 C   0  0
   -6.5008   -0.7229    0.0000 O   0  0
   -6.4987    0.7771    0.0000 C   0  0
   -6.5074   -3.7223    0.0000 N   0  0
   -7.8047   -2.9677    0.0000 C   0  0
   -7.7995   -1.4677    0.0000 O   0  0
   -9.1073   -3.7132    0.0000 C   0  0
  -10.4576   -3.0898    0.0000 S   0  0
  -11.4633   -4.2028    0.0000 C   0  0
  -12.9548   -4.0434    0.0000 C   0  0
  -10.7155   -5.5031    0.0000 N   0  0
   -9.2478   -5.1938    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0004   -1.4949    0.0000 O   0  0
    1.2925   -3.7494    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8902   -3.7623    0.0000 C   0  0
    3.8819   -5.2632    0.0000 C   0  0
    5.1752   -6.0230    0.0000 C   0  0
    5.1638   -7.5230    0.0000 C   0  0
    3.8591   -8.2631    0.0000 C   0  0
    2.5658   -7.5032    0.0000 C   0  0
    2.5772   -6.0033    0.0000 C   0  0
    2.6018   -1.5031    0.0000 C   0  0
    1.3058   -0.7478    0.0000 O   0  0
    3.9044   -0.7576    0.0000 C   0  0
    3.9105    0.7424    0.0000 C   0  0
    4.5341   -1.9926    0.0000 C   0  0
    5.2893   -0.6965    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  2  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19810

> <plate>
PLATE 011

> <well>
D14

> <supplier_cmpd_name>
Oprozomib

> <ctcr_id>
2770

> <supplier_cmpd_id>
T6041

> <smiles>
COCC(NC(=O)C(COC)NC(=O)c1sc(C)nc1)C(=O)NC(Cc2ccccc2)C(=O)C3(C)CO3

> <pd_targets>
{PSMB5,PSMB8,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD13,PSMD14,PSMD2,P
SMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Metallo protease","Threonine protease PBT clan","Metallo protease MP clan","Threonine protease T1A subfamily","Metallo protease M67 family","Metallo protease M67
A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{SCHEMBL15412823,HMS3652N18,DA-40376,DA40376,FT-0700414,FT0700414,T6041,S7049,Oprozomib,"Oprozomib (ONX 0912)"}

> <pdid>
PD010640

> <targets>
{Proteasome}

> <classes>
{Proteases}

> <pubchem_cids>
{16718034}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.2897   -2.4203    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0983    3.7436    0.0000 C   0  0
  -10.3978    2.9944    0.0000 F   0  0
   -9.0979    5.2436    0.0000 F   0  0
  -10.3970    4.4941    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.7425    0.1385    0.0000 C   0  0
    5.2197   -0.1220    0.0000 F   0  0
    4.7069    1.2874    0.0000 F   0  0
    3.2299    1.5482    0.0000 F   0  0
    1.7949   -2.1837    0.0000 C   0  0
    2.3086   -3.5930    0.0000 F   0  0
    0.8315   -3.3334    0.0000 F   0  0
    0.3175   -1.9244    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
  2 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19811

> <plate>
PLATE 011

> <well>
D15

> <supplier_cmpd_name>
SR 1078

> <ctcr_id>
12755

> <supplier_cmpd_id>
T4594

> <smiles>
OC(c1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{RORA,RORC}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{SR1078,1246525-60-9,1246525609,"SR 1078",SR-1078,CHEMBL3094387,SCHEMBL4880524,C17H10F9NO2,DTXSID30591895,BCP09203,EX-A2215,EXA2215,4063AH,BDBM50444350,s5775,ZINC98052696,AKOS024458390,CS-1045,CS1045,
NCGC00379222-02,NCGC0037922202,AK547149,AS-55921,AS55921,HY-14422,HY14422,W-5797,W5797,SR-03000001078,SR03000001078,SR-0300,SR0300,T4594}

> <pdid>
PD012758

> <targets>
{ROR¦Á,ROR¦Ã}

> <classes>
{"Metabolic Enzyme/Protease",Metabolism}

> <pubchem_cids>
{17980288}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -1.2942   -5.2572    0.0000 C   0  0
    0.0059   -6.0054    0.0000 C   0  0
    1.3044   -5.2528    0.0000 N   0  0
    1.3028   -3.7520    0.0000 N   0  0
    2.6013   -2.9994    0.0000 C   0  0
    3.9014   -3.7477    0.0000 O   0  0
    2.5998   -1.4986    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8983   -0.7460    0.0000 N   0  0
    3.8967    0.7548    0.0000 C   0  0
    2.5967    1.5030    0.0000 O   0  0
    5.1952    1.5074    0.0000 C   0  0
    5.1958    3.0074    0.0000 C   0  0
    6.4952    3.7569    0.0000 C   0  0
    7.7939    3.0064    0.0000 C   0  0
    7.7934    1.5064    0.0000 C   0  0
    6.4941    0.7569    0.0000 C   0  0
    0.0074   -7.5063    0.0000 C   0  0
   -1.2893   -8.2603    0.0000 C   0  0
   -1.2847   -9.7603    0.0000 C   0  0
    0.0166  -10.5063    0.0000 C   0  0
    1.3134   -9.7523    0.0000 C   0  0
    1.3088   -8.2524    0.0000 C   0  0
   -2.5814  -10.5143    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 18 13  1  0
  7 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19812

> <plate>
PLATE 011

> <well>
D16

> <supplier_cmpd_name>
AOB2796

> <ctcr_id>
12756

> <supplier_cmpd_id>
T2370

> <smiles>
C/C(=N\NC(=O)C(c1n[nH]c(=O)c2ccccc12)NC(=O)c1ccccc1)/c1cc(ccc1)Br

> <pd_targets>
{F2RL1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AC-55541,AC55541,916170-19-9,916170199,"AC 55541",AOB2796,GTPL9456,BCP10730,"AC 55541;AC-55541","AC 55541;AC55541",T2370}

> <pdid>
PD012761

> <targets>
{"Protease-Activated Receptor 2"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{5749287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2638    1.8997    0.0000 C   0  0
   -3.7409    1.6387    0.0000 O   0  0
   -1.7513    3.3103    0.0000 C   0  0
   -2.7155    4.4594    0.0000 F   0  0
   -1.2385    4.7200    0.0000 F   0  0
   -0.2742    3.5713    0.0000 F   0  0
   -2.7886    0.4626    0.0000 C   0  0
   -4.2659    0.2028    0.0000 F   0  0
   -3.3025   -0.9466    0.0000 F   0  0
   -1.8253   -0.6873    0.0000 F   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5944   -6.0070    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19813

> <plate>
PLATE 011

> <well>
D17

> <supplier_cmpd_name>
SR0987

> <ctcr_id>
12757

> <supplier_cmpd_id>
T4670

> <smiles>
O=C(Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c2ccccc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{303126-97-8,303126978,"SR 0987",SR0987,SR-0987,"2-chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide","2chloroN(4(1,1,1,3,3,3hexafluoro2hydroxypropan2yl)phenyl)benzamide",SCHEM
BL12334368,BCP29012,EX-A2973,EXA2973,ZINC3196505,ZB0710,AKOS001036857,MCULE-2551944474,MCULE2551944474,NCGC00317438-01,NCGC0031743801,"SR0987; SR 0987",AS-55953,AS55953,HY-101,HY101,T4670}

> <pdid>
PD044724

> <targets>
{ROR¦Ãt}

> <classes>
{Metabolism}

> <pubchem_cids>
{2323435}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -3.9197    8.2438    0.0000 C   0  0
   -2.6175    7.4994    0.0000 O   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 C   0  0
   -1.3047    3.7523    0.0000 C   0  0
   -2.6015    2.9986    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8933   -0.7554    0.0000 N   0  0
   -2.5912   -1.5016    0.0000 C   0  0
   -1.2948   -0.7471    0.0000 O   0  0
   -2.5855   -3.0025    0.0000 C   0  0
   -3.8819   -3.7570    0.0000 C   0  0
   -1.2834   -3.7487    0.0000 N   0  0
   -1.2777   -5.2496    0.0000 C   0  0
   -2.5741   -6.0041    0.0000 O   0  0
    0.0245   -5.9959    0.0000 C   0  0
    0.0302   -7.4967    0.0000 N   0  0
    1.3305   -8.2445    0.0000 C   0  0
    1.3332   -9.7445    0.0000 C   0  0
    0.0354  -10.4968    0.0000 O   0  0
   -1.2649   -9.7491    0.0000 C   0  0
   -1.2676   -8.2491    0.0000 C   0  0
   -5.2012    1.4917    0.0000 C   0  0
   -5.2054    2.9917    0.0000 O   0  0
   -6.4990    0.7380    0.0000 N   0  0
   -7.8011    1.4843    0.0000 C   0  0
   -9.0967    0.7267    0.0000 C   0  0
   -9.0893   -0.7741    0.0000 C   0  0
  -10.3831   -1.5332    0.0000 C   0  0
  -10.3727   -3.0331    0.0000 C   0  0
   -9.0685   -3.7741    0.0000 C   0  0
   -7.7747   -3.0151    0.0000 C   0  0
   -7.7851   -1.5151    0.0000 C   0  0
   -7.8068    2.9851    0.0000 C   0  0
   -6.5104    3.7397    0.0000 O   0  0
   -9.1090    3.7314    0.0000 C   0  0
   -9.1142    5.2314    0.0000 C   0  0
   -9.7395    2.4969    0.0000 C   0  0
  -10.4938    3.7934    0.0000 O   0  0
   -3.9027    3.7449    0.0000 C   0  0
   -3.9070    5.2449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 37  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19814

> <plate>
PLATE 011

> <well>
D18

> <supplier_cmpd_name>
ONX-0914

> <ctcr_id>
1503

> <supplier_cmpd_id>
T6029

> <smiles>
COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc3ccccc3)C(=O)C4(C)CO4)cc1

> <pd_targets>
{PSMB8,PSMB9,PSMB1,PSMB5,PSMB10,PSMB2}

> <pathway_gtopdb>
{Enzyme,Protease,Hydrolase,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily","Threonine protease T1B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{960374-59-8,960374598,DA-40012,DA40012,FT-0700514,FT0700514,T6029,S7172,ONX-0914,"ONX-0914 (PR-957)"}

> <pdid>
PD010589

> <targets>
{Proteasome}

> <classes>
{Proteases}

> <pubchem_cids>
{74075701}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    7.4673   -1.5143    0.0000 C   0  0
    8.3486   -2.7281    0.0000 C   0  0
    9.8404   -2.5713    0.0000 O   0  0
    7.7374   -4.0988    0.0000 N   0  0
    6.2473   -4.2555    0.0000 C   0  0
    5.4946   -5.5530    0.0000 N   0  0
    4.0281   -5.2381    0.0000 C   0  0
    2.9053   -6.2328    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2459   -3.1387    0.0000 S   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2638    1.8997    0.0000 C   0  0
   -3.7409    1.6387    0.0000 O   0  0
   -1.7513    3.3103    0.0000 C   0  0
   -2.7155    4.4594    0.0000 F   0  0
   -1.2385    4.7200    0.0000 F   0  0
   -0.2742    3.5713    0.0000 F   0  0
   -2.7886    0.4626    0.0000 C   0  0
   -4.2659    0.2028    0.0000 F   0  0
   -3.3025   -0.9466    0.0000 F   0  0
   -1.8253   -0.6873    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19815

> <plate>
PLATE 011

> <well>
D19

> <supplier_cmpd_name>
SR1001

> <ctcr_id>
8351

> <supplier_cmpd_id>
T5163

> <smiles>
CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F

> <pd_targets>
{RORC,RORA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormon
e receptor subfamily 1 group F member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR1001,1335106-03-0,1335106030,"SR 1001",SR-1001,CHEMBL3094388,SCHEMBL2489597,GTPL10143,AOB4020,C15H13F6N3O4S2,BCP09202,EX-A4866,EXA4866,4062AH,BDBM50444338,s6724,ZINC68268147,AKOS024458386,CS-3963,C
S3963,BS-14916,BS14916,HY-13421,HY13421,"SR1001, >=98 (HPLC)",A13193,SR-03000001001,SR03000001001,SR-0300,SR0300,T5163,4868}

> <pdid>
PD003646

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44241473}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -2.5943   -6.0070    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 11 22  2  0
 22  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19816

> <plate>
PLATE 011

> <well>
D20

> <supplier_cmpd_name>
ML 161

> <ctcr_id>
1616

> <supplier_cmpd_id>
T1893

> <smiles>
CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1

> <pd_targets>
{F2R,AMPC,KMT2A,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor",Enzyme,"Epigenetic regulator",Hydrolase,Reader,"Family C G protein-coupled r
eceptor",Bromodomain,"Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors",Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Gene expression (Transcription)","RNA Polymerase II Transcri
ption","Generic Transcription Pathway","GPCR downstream signalling","Transcriptional regulation by RUNX1","G alpha (q) signalling events","RUNX1 regulates genes involved in megakaryocyte differentiati
on and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{"protease-activated receptor inhibitor"}

> <synonyms>
{423735-93-7,423735937,ML161,2-Bromo-N-(3-butyramidophenyl)benzamide,2BromoN(3butyramidophenyl)benzamide,"ML 161",ML-161,"Parmodulin 2",2-Bromo-N-(3-((1-oxobutyl)amino)phenyl)benzamide,2BromoN(3((1oxo
butyl)amino)phenyl)benzamide,2-bromo-N-(3-(butanoylamino)phenyl)benzamide,2bromoN(3(butanoylamino)phenyl)benzamide,2-bromo-N-(3-(butyrylamino)phenyl)benzamide,2bromoN(3(butyrylamino)phenyl)benzamide,C
HEMBL1411333,2-BROMO-,2BROMO,T1893,S2916}

> <pdid>
PD010250

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1048267}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.2897   -2.4203    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5504    0.8693    0.0000 C   0  0
   -7.5563    1.9820    0.0000 C   0  0
   -6.8090    3.2826    0.0000 C   0  0
   -5.3412    2.9737    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.7425    0.1385    0.0000 C   0  0
    5.2197   -0.1220    0.0000 F   0  0
    4.7069    1.2874    0.0000 F   0  0
    3.2299    1.5482    0.0000 F   0  0
    1.7949   -2.1837    0.0000 C   0  0
    2.3086   -3.5930    0.0000 F   0  0
    0.8315   -3.3334    0.0000 F   0  0
    0.3175   -1.9244    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 11  1  0
  6 16  1  0
 16 17  2  3
 17  3  1  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19817

> <plate>
PLATE 011

> <well>
D21

> <supplier_cmpd_name>
SR3335

> <ctcr_id>
12758

> <supplier_cmpd_id>
T5160

> <smiles>
OC(C1=CC=C(NS(=O)(=O)C2=CC=CS2)C=C1)(C(F)(F)F)C(F)(F)F

> <pd_targets>
{RORA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR3335,293753-05-6,293753056,SR-3335,MLS003126319,C13H9F6NO3S2,CHEMBL3218916,SCHEMBL12334063,CHEBI:92371,DTXSID70368245,HMS3740K07,ML176,BCP13177,ZINC3243391,4064AH,CS-1044,CS1044,NCGC00378899-02,NCG
C0037889902,NCGC00378899-03,NCGC0037889903,AC-32811,AC32811,AK547718,AS-74314,AS74314,HY-14413,HY14413,SMR001835204,W-52,W52,T5160}

> <pdid>
PD012759

> <targets>
{ROR¦Á}

> <classes>
{Metabolism}

> <pubchem_cids>
{2360837}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.3229    1.2135    0.0000 C   0  0  1  0  0  0
   -5.7863    2.6401    0.0000 C   0  0
   -6.2045    0.0000    0.0000 O   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -5.7862   -2.6402    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2041    6.0003    0.0000 C   0  0
   -5.2042    7.5003    0.0000 C   0  0
   -3.9052    8.2503    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -3.9052    9.7510    0.0000 C   0  0
   -5.2031   10.5032    0.0000 C   0  0
   -5.2007   12.0032    0.0000 C   0  0
   -3.9005   12.7512    0.0000 C   0  0
   -2.6027   11.9991    0.0000 C   0  0
   -1.3025   12.7471    0.0000 F   0  0
   -2.6050   10.4991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12  7  1  0
 11 13  1  0
 14 13  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 15 21  1  0
 21 10  1  0
 21 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19818

> <plate>
PLATE 011

> <well>
D22

> <supplier_cmpd_name>
Vorapaxar sulfate

> <ctcr_id>
8192

> <supplier_cmpd_id>
T3098

> <smiles>
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{F2R}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{Vorapaxar,618385-01-6,618385016,Zontivity,"Sch 530348",SCH-530348,SCH530348,"Vorapaxar free base",UNII-ZCE93644N2,UNIIZCE93644N2,MK-5348,MK5348,CHEMBL493982,CHEBI:82702,ZCE93644N2,"705260-08-8 (sulfa
te)","705260088 (sulfate)","618385-01-6 (free base)","618385016 (free base)","Vorapaxar (USAN:INN)",an-6-yl)carbamate,an6yl)carbamate,Vorap,T7013,T3098,1755,S8067,"Vorapaxar sulfate",vorapaxar,"SCH 53
0348"}

> <pdid>
PD003611

> <targets>
{Protease-activated Receptor,Protease-Activated Receptor (PAR)}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{10077130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -7.7957   -2.9829    0.0000 C   0  0
   -7.7884   -1.4821    0.0000 N   0  0
   -8.9959   -0.6139    0.0000 C   0  0
   -8.5225    0.8095    0.0000 C   0  0
   -7.0226    0.7991    0.0000 C   0  0
   -6.5689   -0.6307    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 21 28  2  0
 28 17  1  0
 15 29  1  0
 29 10  1  0
 29 30  2  0
 30  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19819

> <plate>
PLATE 011

> <well>
E3

> <supplier_cmpd_name>
Vesatolimod

> <ctcr_id>
4346

> <supplier_cmpd_id>
T6846

> <smiles>
CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1

> <pd_targets>
{TLR7,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
{TLR7}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{S962,GS-9620,GS9620,Vesatolimod,1228585-88-3,1228585883,UNII-O8M467C50G,UNIIO8M467C50G,"GS 9620",CHEMBL2424780,O8M467C50G,"Vesatolimod (INN)","Vesatolimod (USAN/INN)","Vesatolimod (USAN:INN)",SCHEMBL
10083191,DTXSID40153741,HMS3750I03,AMY41043,AOB87720,BCP08305,EX-A2065,EXA2065,BDBM5044,T6846,S7221}

> <pdid>
PD012550

> <targets>
{Others,Apoptosis,HBV,HCV,HIV,Toll-like Receptor (TLR)}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{46241268}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19820

> <plate>
PLATE 011

> <well>
E4

> <supplier_cmpd_name>
Nicotinamide

> <ctcr_id>
809

> <supplier_cmpd_id>
T0934

> <smiles>
NC(=O)c1cccnc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3,HST2,PARP1,FAAH,SIRT5,SIR2RP1,SARM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Poly ADP-ribose polymerases","Endocannabinoid turnover","3.5.1.- Histone deacetylases (HDACs)","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Organelle biogenesis and maintenance","Immune System",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of 
lipids","Mitochondrial biogenesis","Innate Immune System","M Phase","Generic Transcription Pathway","Influenza Infection","Fatty acid metabolism","Transcriptional activation of mitochondrial biogenesi
s","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Influenza Viral RNA Transcription and Replication","Arachidonic acid metabolism","Toll Like Receptor 4 
(TLR4) Cascade","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","vRNA Synthesis","MyD88
-independent TLR4 cascade","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK eps
ilon"}

> <broad_targets>
{BST1,LDHA,PARP1,SIRT5}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"3 Pyridinecarboxamide",SR-01000721872,SR01000721872,"Nicotinsaureamid Jenapharm","EINECS 202-713-4","EINECS 2027134","Jenapharm, Nicotinsaureamid",nicotinamide,niacinamide,98-92-0,98920,3-Pyridineca
rboxamide,3Pyridinecarboxamide,"Nicotinic acid amide",pyridine-3-carboxamide,pyridine3carboxamide,"vitamin PP",Papulex,Ami,T0934,SAM001246860,1505397,Prestw-1449,Nicotinamide,CPD000058212,NIACINAMIDE}

> <pdid>
PD000511

> <targets>
{Endogenous Metabolite,Sirtuin}

> <classes>
{Vitamin B3,enzyme cofactor,anti-pellagra,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -9.0997   -0.7455    0.0000 C   0  0
   -9.1023    0.7545    0.0000 O   0  0
  -10.3977   -1.4973    0.0000 O   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -6.4994    0.7567    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 18 10  1  0
 18 19  1  0
  7 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19821

> <plate>
PLATE 011

> <well>
E5

> <supplier_cmpd_name>
C29

> <ctcr_id>
12759

> <supplier_cmpd_id>
T3502

> <smiles>
COc1cccc(\C=N\c2cccc(C(O)=O)c2C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TLR2-IN-C29,TLR2INC29,363600-92-4,363600924,C29,"3-(((2-hydroxy-3-methoxyphenyl)methylene)amino)-2-methyl-benzoic acid","3(((2hydroxy3methoxyphenyl)methylene)amino)2methylbenzoic acid","3-((2-hydroxy
-3-methoxyphenyl)methylideneamino)-2-methylbenzoic acid","3((2hydroxy3methoxyphenyl)methylideneamino)2methylbenzoic acid",ChemDiv3_012645,ChemDiv3012645,ChemDiv3-012645,"ChemDiv3 012645",CHEMBL4227186
,SCHEMBL13187231,HMS1508O17,ZINC255226,BCP20641,s65,T3502}

> <pdid>
PD065293

> <targets>
{TLR2/1,TLR2/6,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3579893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    8.5595   -0.4229    0.0000 C   0  0
    7.5286    0.6667    0.0000 C   0  0
    6.0527    0.4836    0.0000 C   0  0
    5.3906    1.8153    0.0000 S   0  0
    6.4740    2.8527    0.0000 C   0  0
    7.7954    2.1428    0.0000 N   0  0
    6.2715    4.3397    0.0000 C   0  0
    4.9339    5.0074    0.0000 C   0  0
    4.8439    6.5047    0.0000 N   0  0
    6.0956    7.3313    0.0000 C   0  0
    7.4373    6.6606    0.0000 C   0  0
    7.5273    5.1633    0.0000 C   0  0
    5.3397   -0.8371    0.0000 C   0  0
    6.1269   -2.1139    0.0000 O   0  0
    3.8395   -0.8809    0.0000 N   0  0
    3.1265   -2.2016    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.4164    3.9144    0.0000 C   0  0
   -0.1953    5.2849    0.0000 N   0  0
    0.6827    6.5011    0.0000 C   0  0
    0.0685    7.8696    0.0000 C   0  0
   -1.4238    8.0219    0.0000 O   0  0
   -2.3018    6.8058    0.0000 C   0  0
   -1.6876    5.4373    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 22  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19822

> <plate>
PLATE 011

> <well>
E6

> <supplier_cmpd_name>
SRT2104

> <ctcr_id>
11628

> <supplier_cmpd_id>
T6679

> <smiles>
Cc1c(sc(n1)c1cnccc1)C(=O)Nc1ccccc1c1cn2c(csc2n1)CN1CCOCC1

> <pd_targets>
{SIRT1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1093403-33-8,1093403338,SRT2104,"sirtuin modulator",SRT-2104,"SRT2104 (GSK2245840)","SRT 2104",GSK2245840,UNII-4521NR0J09,UNII4521NR0J09,4521NR0J09,C26H24N6O2S2,SCHEMBL964014,GTPL9515,CHEMBL4297436,D
TXSID00648729,BCP17468,EX-A1287,EXA1287,4043AH,"compound 4 (Ng et al., 2013)",s779,T6679}

> <pdid>
PD012608

> <targets>
{SIRT1,Sirtuin}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{25108829}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
   -2.3427    2.0555    0.0000 O   0  0
   -2.9691    0.6978    0.0000 C   0  0  2  0  0  0
   -1.7015    0.2116    0.0000 C   0  0
   -0.6210    1.0572    0.0000 C   0  0  1  0  0  0
   -0.8522    2.4255    0.0000 C   0  0  2  0  0  0
    0.2283    3.2712    0.0000 C   0  0  1  0  0  0
    1.4789    2.7914    0.0000 C   0  0  1  0  0  0
    2.5256    3.6500    0.0000 C   0  0  1  0  0  0
    2.3217    4.9884    0.0000 C   0  0
    1.0711    5.4682    0.0000 C   0  0
   -0.0094    4.6225    0.0000 C   0  0
    3.6518    4.6103    0.0000 C   0  0
    5.0522    4.0729    0.0000 O   0  0
    3.4173    6.0927    0.0000 O   0  0
    4.5833    7.0377    0.0000 C   0  0  2  0  0  0
    5.9829    6.4979    0.0000 O   0  0
    7.1501    7.4400    0.0000 C   0  0  1  0  0  0
    6.9178    8.9220    0.0000 C   0  0  1  0  0  0
    8.0851    9.8641    0.0000 O   0  0
    5.5183    9.4618    0.0000 C   0  0  2  0  0  0
    5.2861   10.9437    0.0000 O   0  0
    4.3511    8.5197    0.0000 C   0  0  1  0  0  0
    2.9516    9.0595    0.0000 O   0  0
    8.5493    6.8971    0.0000 C   0  0
    8.7794    5.4148    0.0000 O   0  0
    2.7234    2.1631    0.0000 C   0  0
    1.6828    1.4530    0.0000 C   0  0
    0.6296    0.5775    0.0000 C   0  0
   -1.1722    3.8084    0.0000 C   0  0
   -2.1198    2.9117    0.0000 C   0  0
   -3.1730    2.0362    0.0000 C   0  0
   -0.3331   -1.2246    0.0000 C   0  0
   -2.5721   -1.4513    0.0000 C   0  0
   -3.4722   -2.6512    0.0000 C   0  0
   -3.1929    3.2923    0.0000 C   0  0  2  0  0  0
   -2.5325    4.6394    0.0000 O   0  0
   -3.3692    5.8843    0.0000 C   0  0  1  0  0  0
   -4.8657    5.7822    0.0000 C   0  0  1  0  0  0
   -5.7024    7.0272    0.0000 O   0  0
   -5.5256    4.4352    0.0000 C   0  0  2  0  0  0
   -6.5232    4.3671    0.0000 O   0  0
   -4.6889    3.1902    0.0000 C   0  0  1  0  0  0
   -5.3517    1.8436    0.0000 O   0  0
   -6.8492    1.7434    0.0000 C   0  0  2  0  0  0
   -7.6818    2.9912    0.0000 O   0  0
   -9.1786    2.8941    0.0000 C   0  0  1  0  0  0
   -9.8430    1.5492    0.0000 C   0  0  1  0  0  0
  -11.3398    1.4521    0.0000 O   0  0
   -9.0104    0.3015    0.0000 C   0  0  2  0  0  0
   -9.6748   -1.0434    0.0000 O   0  0
   -7.5136    0.3986    0.0000 C   0  0  1  0  0  0
   -6.6811   -0.8492    0.0000 O   0  0
  -10.0091    4.1443    0.0000 C   0  0
   -9.3428    5.4882    0.0000 O   0  0
   -2.7062    7.2308    0.0000 C   0  0
   -1.2095    7.3308    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 22 23  1  6
 17 24  1  1
 24 25  1  0
  8 26  1  6
  7 27  1  1
 27 28  1  0
 28  4  1  0
  6 29  1  1
  5 30  1  1
 30 31  1  0
 31  2  1  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
 33 34  2  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 35  1  0
 42 43  1  6
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 44  1  0
 51 52  1  6
 46 53  1  1
 53 54  1  0
 37 55  1  1
 55 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19823

> <plate>
PLATE 011

> <well>
E7

> <supplier_cmpd_name>
Stevioside

> <ctcr_id>
12760

> <supplier_cmpd_id>
T2911

> <smiles>
O([C@@]12C[C@]3([C@H]([C@]4([C@@H]([C@@](CCC4)(C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C)CC3)C)CC2)CC1=C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Stevioside,57817-89-7,57817897,Steviosin,UNII-0YON5MXJ9P,UNII0YON5MXJ9P,CHEBI:9271,0YON5MXJ9P,"Diterpene glycoside",C09189,CHEMBL444122,"CCRIS 6116","EINECS 260-975-5","EINECS 2609755","BRN 0077427",
SCHEMBL33428,"4-17-00-03618 (Beilstein Handbook Reference)","4170003618 (Beilstein Handbook Reference)",DTXSID7021281,HY-N0669,HYN0669,BDB,T2911}

> <pdid>
PD015072

> <targets>
{TLR2,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{442089}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  8 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19824

> <plate>
PLATE 011

> <well>
E8

> <supplier_cmpd_name>
Fisetin

> <ctcr_id>
3121

> <supplier_cmpd_id>
T2879

> <smiles>
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{HSD17B10,APEX1,CASP7,MAPT,MAPK1,CYP3A4,ARG1,PIM1,MAPK10,GLO1,ACHE,POL,CDK5,CDK5R1,CDK6,FABI,ALOX15,KMT2A,MEN1,HBB,CREBBP,CSNK2A1,CSNK2A2,CSNK2B,FABG,ALOX12,AMY1A,FFP,HPGD,CASP1,GSK3B,HSD17B3,DXR,LCK,
BCHE,GSK3A,IMPA1,CYP2C9,AURKB,DPP3,SYK,FABZ,LMNA,XDH,CCNB1,CCNB2,CCNB3,CDK1,CDK2,ALD,CSNK2A3,TOP2A,RECQL,KDM4E,ALDH1A1,MAPK14}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Other nuclear protein",Oxidoreductase,Protease,Kinase,"Cytochrome P450",Hydrolase,Lyase,Reader,Writer,Transferase,Isomerase
,Eraser,"Cysteine protease","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Histone acetyltransferase","Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease CD
 clan","CMGC protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","p300/CBP family","Other protein kinase group","TK protein kinase group","Cysteine protease CA clan","Cytochr
ome P450 family 2C","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C14 family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMG
C protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Cysteine protease C1A family","Cytochrome P450 2C9","Other protein
 kinase AUR family","Metallo protease M49 family","Tyrosine protein kinase Syk family","CMGC protein kinase ERK1","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein
 kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Peptidases and proteinases","Kinases (EC 2.7.x.x)","Cytochrome P450","L-Arginine turnover","Acetylcholine turnover","Eicosanoid turnover","Bromodomain-conta
ining proteins","Catalytic receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","DNA topoisomerases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MA
PK,GSK3,"CLK families","CYP3 family",Arginase,"CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"Non-enzymatic BRD containing proteins","Prostaglandin synthases","Receptor kinases","I
nositol monophosphatase","CYP2 family: drug metabolising subset","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","PIM fam
ily","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Other protein kinases","M49: Dipeptidyl-peptidase III","ERK subfamily","JNK subfamily","CDK4 
subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","CDK1 subfamily","Casein kinase 2 (CK2) family","p38 subfamily","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Programmed Cell Death","Neuronal System","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Base Excision Rep
air",Apoptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid
 (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Inositol phosphate metabolism","Biological oxidations","Metabolism of nucleotides","Bra
nched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Casca
des","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","FLT3 signaling in disease","Pyruvate metabolism and Citric Acid (TCA) cycle","Phospholipid metabolism","Mit
otic G1 phase and G1/S transition","Generic Transcription Pathway","SARS-CoV Infections","Fatty acid metabolism","HIV Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionaliza
tion of compounds","M Phase","Leishmania infection","Nucleobase catabolism","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","Activat
ion of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Signaling by FLT3 ITD and TKD mutants","Pyruvate metabolism","Glycerophospholip
id biosynthesis","G1 Phase","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Fatty acyl-CoA biosynthesis","Host Interactions of HIV factors","Cytochrome 
P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Purine catabolism","G0 and Early G1","Ethanol oxidation","PCNA-Dependent Long Patch Base 
Excision Repair","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","STAT5 activation downstream 
of FLT3 ITD mutants","Synthesis of PC","Cyclin D associated events in G1","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of D-series resolvins","SARS-Co
V-1 Genome Replication and Transcription","Synthesis of very long-chain fatty acyl-CoAs","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Regulation of TP53 Activity","Transcription of E2F targets under negative control by DREAM complex","Activation of caspases through apoptosome-med
iated cleavage","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","TP53 Regulates Transcri
ption of Genes Involved in Cytochrome C Release","Biosynthesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","Replication of the SARS-CoV-1 genome","Nef
-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","CYP2E1 reactions","Separation of Sister Chromatids","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE
) Reassembly","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regula
tion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CDK6,FASN}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{528-48-3,528483,5-Desoxyquercetin,5Desoxyquercetin,"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,7dihydroxy4Hchromen4one","3,3',4',7-Tetrahydroxyflavone","3,3',4',7
Tetrahydroxyflavone",Cotinin,Fustel,Viset,Fisetholz,Superfustel,Fietin,Fustet,"Junger fustik","3,7,3',4'-Tetrahydroxyflavone","3,7,3',4'Tetrahydroxyflavone","Ventin sumach",T2879,NSC407010,"NSC 407010
",Fisetin}

> <pdid>
PD001338

> <targets>
{PPAR,Sirtuin,TNF Receptor}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{5281614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 N   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9975    0.0000 N   0  0
   -6.5134    9.7452    0.0000 N   0  0
    6.3990    4.4988    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19825

> <plate>
PLATE 011

> <well>
E9

> <supplier_cmpd_name>
Leonurine hydrochloride

> <ctcr_id>
11506

> <supplier_cmpd_id>
T4080

> <smiles>
COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{24735-18-0,24735180,"Leonurine hydrochloride","4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride","4Guanidinobutyl 4hydroxy3,5dimethoxybenzoate hydrochloride","Leonurine (hydrochloride)"
,"SCM-198 hydrochloride","SCM198 hydrochloride","Leonurin monohydrochloride","Leonurine HCl",C14H22ClN3O5,HY-N0741A,HYN0741A,DTXSID3,T4080}

> <pdid>
PD063778

> <targets>
{TLR}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{46837042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    1.2413   -5.3885    0.0000 C   0  0
    0.2394   -6.5048    0.0000 N   0  0
   -1.2255   -6.8179    0.0000 C   0  0
   -2.3421   -5.8189    0.0000 C   0  0
   -3.7683   -6.2863    0.0000 N   0  0
   -4.8877   -5.2877    0.0000 C   0  0
   -6.3121   -5.7577    0.0000 C   0  0
   -6.6173   -7.2264    0.0000 N   0  0
   -5.4980   -8.2250    0.0000 C   0  0
   -4.0736   -7.7550    0.0000 C   0  0
   -1.3800   -8.3099    0.0000 C   0  0
   -0.0087   -8.9179    0.0000 S   0  0
    0.9914   -7.8027    0.0000 C   0  0
    2.4581   -7.4885    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24 10  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
 34 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19826

> <plate>
PLATE 011

> <well>
E10

> <supplier_cmpd_name>
SRT 1720 dihydrochloride[925434-55-5(free base)]

> <ctcr_id>
8271

> <supplier_cmpd_id>
T5124

> <smiles>
O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5

> <pd_targets>
{SIRT2,SIRT1,SIRT3,SLC6A2,ADRA2A,CHRM2,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Transporter,"Membrane receptor",Eraser,"Electrochemical transporter","Family A G protein-coupled receptor","Histone deacetylase","SLC superfamily of solute carriers","Small mol
ecule receptor (family A GPCR)","HDAC class III","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","3.5.1.- Histone deacetylases (HDACs)","SLC6 neurotransmitter transport
er family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Signaling by GPCR","M Phase","Generic
 Transcription Pathway","SLC transporter disorders","GPCR ligand binding","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Amine l
igand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{2543455,925434-55-5,925434555,"SRT 1720",SRT-1720,SRT1720,"SRT-1720 free base","SRT1720 free base",UNII-DX3FHY76FZ,UNIIDX3FHY76FZ,DX3FHY76FZ,CHEMBL257991,"925434-55-5 (free base)","925434555 (free ba
se)","Tafluprost enone",C25H24ClN7OS,SCHEMBL963877,GTPL7703,DTXSID00636045,EX-A033,EXA033,ACT04836,AMY36693,AOB87773,BCP13176,56,10011020,"SRT 1720 dihydrochloride[925434-55-5(free base)]"}

> <pdid>
PD050847

> <targets>
{Autophagy,Sirtuin}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24180125}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    8.1022   -2.6071    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    5.8533   -1.3039    0.0000 O   0  0
    5.1047   -0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 C   0  0
    6.1266    3.2572    0.0000 C   0  0
    5.1250    4.3735    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22  7  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19827

> <plate>
PLATE 011

> <well>
E11

> <supplier_cmpd_name>
Resiquimod

> <ctcr_id>
12761

> <supplier_cmpd_id>
T6964

> <smiles>
CCOCc1nc2c(n1CC(C)(C)O)c1c(cccc1)nc2N

> <pd_targets>
{TLR7,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
{TLR7,TLR8}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{Resiquimod,"R848 compound","S 28463",ResiquimodR848,VML-600,VML600,RX8,"R848; Resiquimod",2252319-44-9,2252319449,s28463,"1-(4-amino-2-(ethoxymethyl)imidazo(4,5-c)quinolin-1-yl)-2-methylpropan-2-ol",
"1(4amino2(ethoxymethyl)imidazo(4,5c)quinolin1yl)2methylpropan2ol",SCHEMBL34159,MLS006010212,GTPL5051,DTXSID7040603,>,T6964}

> <pdid>
PD012684

> <targets>
{TLR7,TLR8,HCV,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{159603}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8054   -4.6666    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6391   -8.4629    0.0000 N   0  0
    4.2422   -9.8364    0.0000 C   0  0
    3.3544  -11.0454    0.0000 C   0  0
    1.8634  -10.8811    0.0000 O   0  0
    1.2603   -9.5077    0.0000 C   0  0
    2.1481   -8.2986    0.0000 C   0  0
    7.4531   -3.6477    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19828

> <plate>
PLATE 011

> <well>
E12

> <supplier_cmpd_name>
S1RA hydrochloride

> <ctcr_id>
12762

> <supplier_cmpd_id>
T4229

> <smiles>
Cc1cc(nn1c1cc2ccccc2cc1)OCCN1CCOCC1.Cl

> <pd_targets>
{SIGMAR1,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Sigma receptors","G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Amine liga
nd-binding receptors","Serotonin receptors"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor antagonist"}

> <synonyms>
{"S1RA hydrochloride",1265917-14-3,1265917143,"S1RA (hydrochloride)","E-52862 hydrochloride","E52862 hydrochloride","E-52862 HCl","E52862 HCl",UNII-18XZ7850YN,UNII18XZ7850YN,18XZ7850YN,"1265917-14-3 (
HCl)","1265917143 (HCl)",4-tert.Butylcalix(4)arene,4tert.Butylcalix(4)arene,SCHEMBL99116,EX-A357,EXA357,BCP24076,HY-18099A,HY18099A,AKOS016395027,MCULE-92674,MCULE92674,T4229}

> <pdid>
PD018612

> <targets>
{¦Ò2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{50914801}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  5  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19829

> <plate>
PLATE 011

> <well>
E13

> <supplier_cmpd_name>
Imiquimod

> <ctcr_id>
6391

> <supplier_cmpd_id>
T0134

> <smiles>
CC(C)Cn1cnc2c(N)nc3ccccc3c12

> <pd_targets>
{TLR7,LMNA,HRH2,ADORA2A,ADRA1D,TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Toll-like and Il-1 receptors","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Nucleotide-like recept
or (family A GPCR)","Histamine receptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Pattern recognition receptors","Histamine receptors","Adenosine receptors",Adrenoceptors,"Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Signal Transduction","Innate Immune System",Mitotic,"Infectious disease","Signaling by GPCR","Toll-like Receptor Cascades","M Phase","Leishmania infection","GPCR
 ligand binding","Toll Like Receptor 7/8 (TLR7/8) Cascade","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","MyD88 dependent cascade in
itiated on endosome","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","TRAF6 mediated induction of NFkB and MAP kinases upon TLR
7/8 or 9 activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TLR7,TLR8}

> <broad_moa>
{"interferon inducer","toll-like receptor agonist"}

> <synonyms>
{AK209015,SMR000048307,SY017571,FT-0602727,FT0602727,I0747,D02500,J10325,Z-4416,Z4416,"1-isobutyl-1H-imidazo (4,5-c)quinolin-4-amine","1isobutyl1Himidazo (4,5c)quinolin4amine","1-isobutyl-1H-imidazo(4
,5-c)quinoline-4-amine","1isobutyl1Himidazo(4,5c)quinoline4amine",AB00399298-05,AB0039929805,AB00399298-06,AB0039929806,AB00399298-07,AB0039929807,AB00399298_08,AB0039929808,AB00399298-08,"AB00399298 
08",AB00399298_09,AB0039929809,AB00399298-09,"AB00399298 09",T0134,369100,Prestw-1291,"NSC 369100",Imiquimod}

> <pdid>
PD002592

> <targets>
{}

> <classes>
{"TLR7 agonist"}

> <pubchem_cids>
{57469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4855   -3.3822    0.0000 Br  0  0
    8.9855   -3.3822    0.0000 Br  0  0
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19830

> <plate>
PLATE 011

> <well>
E14

> <supplier_cmpd_name>
BD1047.2HBr

> <ctcr_id>
7642

> <supplier_cmpd_id>
T1740

> <smiles>
Br.Br.CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1

> <pd_targets>
{ALDH1A1,CYP2C19,KMT2A,MEN1,SIGMAR1,MAPT,CYP1A2,TP53}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor",Oxidoreductase,"Cytochrome P450",Reader,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 fami
ly 1","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Sigma receptors","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Cell Cycle","Biological oxidations","Infectious disease","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Phase I - Functionalization of compoun
ds","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Potential 
therapeutics for SARS","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint",Xenobiotics,"Post NMDA receptor activation events","p53-Dependent G1 DNA Damage
 Response","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{138356-21-5,138356215,"BD 1047 DIHYDROBROMIDE","BD-1047 dihydrobromide","BD1047 dihydrobromide","BD-1047 (dihydrobromide)","BD1047 (dihydrobromide)",BD1047.2HBr,"BD1047 HBr",BD1047dihydrobromide,"BD1
047 2HBr",SCHEMBL1780137,"BD-1047 2HBr",DTXSID50662758,EX-A620,EXA620,BCP15756,HY-16996A,HY16996A,T1740,nan,"BD 1047"}

> <pdid>
PD046226

> <targets>
{"Sigma-1/-2 Receptor Antagonist"}

> <classes>
{}

> <pubchem_cids>
{45073418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    9.0472   -1.8301    0.0000 C   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.3382   -2.9741    0.0000 N   0  0
    6.8054   -3.2859    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2234   -6.6267    0.0000 C   0  0
    0.7552   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0
   -1.7130   -7.2408    0.0000 C   0  0
   -1.2448   -5.8157    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 11 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19831

> <plate>
PLATE 011

> <well>
E15

> <supplier_cmpd_name>
TLR7-agonist-1

> <ctcr_id>
12763

> <supplier_cmpd_id>
T4258

> <smiles>
CC1=CC(=NO1)COC2=NC(=NC3=C2N(C=C3)CC4=CC=CC=N4)N

> <pd_targets>
{TLR7}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade","MyD88 dependent cascade initiated on endosome","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LR7AGONIST,TLR7-agonist-1,TLR7agonist1,TLR7-IN-1,TLR7IN1,1642857-69-9,1642857699,"TLR7 agonist 2",CHEMBL4103847,SCHEMBL16386579,BCP20863,EX-A1655,EXA1655,BDBM50249652,HY-103039,HY103039,CS-0023485,CS
0023485,T4258}

> <pdid>
PD086843

> <targets>
{TLR7,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{86346192}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4342   -1.4807    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3002   -2.2087    0.0000 C   0  0
    1.3369   -3.7083    0.0000 C   0  0
    2.6540   -4.4262    0.0000 C   0  0
    3.9342   -3.6446    0.0000 C   0  0
    3.8975   -2.1451    0.0000 C   0  0
    2.5804   -1.4271    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.2998   -3.7084    0.0000 O   0  0
   -2.6000   -1.4586    0.0000 O   0  0
   -3.8999   -2.2087    0.0000 C   0  0
   -5.2000   -1.4589    0.0000 C   0  0
   -6.4999   -2.2090    0.0000 N   0  0
   -7.8004   -1.4614    0.0000 C   0  0
   -9.0980   -2.2138    0.0000 C   0  0
   -9.0953   -3.7138    0.0000 O   0  0
   -7.7949   -4.4614    0.0000 C   0  0
   -6.4972   -3.7091    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19832

> <plate>
PLATE 011

> <well>
E16

> <supplier_cmpd_name>
PRE-084 hydrochloride

> <ctcr_id>
12764

> <supplier_cmpd_id>
T3198

> <smiles>
Cl.C1CCCCC1(c1ccccc1)C(=O)OCCN1CCOCC1

> <pd_targets>
{NFO,KMT2A,MEN1,SIGMAR1,CYP3A4,CYP2D6,CYP2C9,CYP2C19,CYP1A2,PRCP,SLC6A3,CHRM1,ALDH1A1,PKM}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,Hydrolase,Reader,"Cytochrome P450",Protease,"Electrochemical transporter","Family A G protein-coupled receptor",Oxidoreductase,Bromodomai
n,"Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Serine protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Cytochrome P450 fam
ily 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Serine protease SC clan","SLC06 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 
3A4","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 1A1","Serine protease S28 family","Acetylcholine receptor"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Transporters,Receptors,"Sigma receptors","Cytochrome P450","Peptidases and proteinases","SLC superfamily of solute carriers","G protein-coupled receptors","2.7.1.40 Py
ruvate kinases","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","SC: Serine (S) Peptidases","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","S28: 
Lysosomal Pro-Xaa carboxypeptidase","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Signal Transduction","Infectious disease","Metabolism of lipids","Biological oxidations","Formation of Fibrin Clot (Clotting Cascade)","Disorders of transmembrane trans
porters","Signaling by GPCR","Metabolism of carbohydrates","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Intrinsic Pathw
ay of Fibrin Clot Formation","SLC transporter disorders","GPCR ligand binding","Glucose metabolism","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by 
substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation",Glycolysis,"Biosynthesis of maresins",Xenobiotics,"Amine li
gand-binding receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{"RE084 HYDROCHLORID","Pre 084",75136-54-8,75136548,"PRE-084 Hydrochloride","PRE084 Hydrochloride","PRE-084 (hydrochloride)","PRE084 (hydrochloride)",138847-85-5,138847855,"PRE-084 Hcl","PRE084 Hcl","
138847-85-5 (HCl)","138847855 (HCl)",PRE084,SR-01000076063,SR01000076063,"2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate","2(morpholin4yl)ethyl 1phenylcyclohexane1carboxylate","PRE-084, sol
id","PRE084, solid",MLS000860067,SC,T3198,"PRE-084 hydrochloride"}

> <pdid>
PD047121

> <targets>
{¦Ò1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{11314197}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 N   0  0
    2.5695   -3.2573    0.0000 C   0  0
    3.0115   -4.6916    0.0000 C   0  0
    1.9916   -5.7915    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -2.4793    3.4197    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -3.7193    4.2650    0.0000 C   0  0
   -5.0718    3.6164    0.0000 C   0  0
   -6.3099    4.4634    0.0000 C   0  0
   -6.1954    5.9590    0.0000 C   0  0
   -4.8429    6.6077    0.0000 C   0  0
   -3.6049    5.7607    0.0000 C   0  0
   -7.4324    6.8089    0.0000 C   0  0
   -8.7860    6.1626    0.0000 O   0  0
   -7.3157    8.3052    0.0000 N   0  0
   -8.4568    9.2591    0.0000 C   0  0
   -7.8809   10.6442    0.0000 C   0  0
   -6.3857   10.5245    0.0000 C   0  0
   -6.0374    9.0655    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 13 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19833

> <plate>
PLATE 011

> <well>
E17

> <supplier_cmpd_name>
Motolimod

> <ctcr_id>
12765

> <supplier_cmpd_id>
T6898

> <smiles>
CCCN(CCC)C(=O)C1=Cc2c(cc(cc2)c2ccc(cc2)C(=O)N2CCCC2)N=C(N)C1

> <pd_targets>
{TLR8}

> <pathway_gtopdb>
{"Membrane receptor","Toll-like and Il-1 receptors"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 7/8 (TLR7/8) Cascade"}

> <broad_targets>
{TLR8}

> <broad_moa>
{"toll-like receptor agonist"}

> <synonyms>
{Motolimod,926927-61-9,926927619,VTX-2337,VTX2337,"Motolimod (VTX-2337)","Motolimod (VTX2337)",VTX-378,VTX378,UNII-WP6PY72ZH3,UNIIWP6PY72ZH3,"VTX 2337",WP6PY72ZH3,"Motolimod (USAN:INN)","Motolimod (US
AN/INN)",SCHEMBL254984,GTPL9026,CHEMBL3301618,DTXSID10239107,BCP16667,EX-A1102,EXA1102,MFCD28044318,NSC777447,s7161,T6898}

> <pdid>
PD047346

> <targets>
{TLR8,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{16049404}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 29  0  0  0  0            999 V2000
   13.8990    3.3758    0.0000 H   0  3
   11.3990    3.3758    0.0000 H   0  3
    8.8990    3.3758    0.0000 Cl  0  5
    6.3990    3.3758    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6872    8.2555    0.0000 C   0  0
  -11.6821    9.7555    0.0000 C   0  0
  -10.3805   10.5010    0.0000 C   0  0
   -9.0840    9.7466    0.0000 C   0  0
   -9.0892    8.2466    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 16 26  1  0
 26 27  1  0
 27 13  1  0
 10 28  1  0
 28 29  2  0
 29  7  1  0
 29 30  1  0
 30 31  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19834

> <plate>
PLATE 011

> <well>
E18

> <supplier_cmpd_name>
Cutamesine dihydrochloride

> <ctcr_id>
7639

> <supplier_cmpd_id>
T3597

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC

> <pd_targets>
{SIGMAR1,SLC18A3,SLC6A4,TMEM97,EBP}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Unclassified protein",Enzyme,"Electrochemical transporter",Isomerase,"SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters","SLC06 neurot
ransmitter transporter family"}

> <pathway_chembl>
{"Other protein targets",Transporters,"Sigma receptors","SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters","SLC6 neurotransmitter transporter family","Monoamine transp
orter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","SARS-CoV Infections","Neurotransmitter release cycle","Neurotransmitter clear
ance","Metabolism of steroids","Potential therapeutics for SARS","Acetylcholine Neurotransmitter Release Cycle","Serotonin clearance from the synaptic cleft","Cholesterol biosynthesis","Cholesterol bi
osynthesis via desmosterol"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{165377-44-6,165377446,"1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride","1(3,4dimethoxyphenethyl)4(3phenylpropyl)piperazine dihydrochloride","SA4503 dihydrochloride","Cutamesi
ne dihydrochloride","SA 4503 dihydrochloride","Cutamesine HCl","SA-4503 dihydrochloride",UNII-B66RO93FXQ,UNIIB66RO93FXQ,"SA 4503",B66RO93FXQ,SA,T3597,nan,SA4503}

> <pdid>
PD069585

> <targets>
{Sigma-1 Receptor Agonist,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9954941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.5472    0.8772    0.0000 N   0  0
   -7.5527    1.9903    0.0000 C   0  0
   -6.8048    3.2905    0.0000 N   0  0
   -5.3371    2.9810    0.0000 C   0  0
   -4.2174    3.9803    0.0000 C   0  0
   -2.7654    3.6256    0.0000 C   0  0
   -1.7292    4.7101    0.0000 C   0  0
   -2.1503    6.1498    0.0000 N   0  0
   -3.6077    6.5049    0.0000 C   0  0
   -4.6439    5.4203    0.0000 C   0  0
   -9.0450    1.8311    0.0000 C   0  0
   -9.7512    0.5133    0.0000 C   0  0
  -11.2505    0.4669    0.0000 C   0  0
  -12.0404    1.7420    0.0000 C   0  0
  -11.3310    3.0637    0.0000 C   0  0
   -9.8317    3.1102    0.0000 C   0  0
  -13.5406    1.6986    0.0000 S   0  0
  -14.2523    0.3782    0.0000 C   0  0
  -14.3287    2.9749    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19835

> <plate>
PLATE 011

> <well>
E19

> <supplier_cmpd_name>
Tie2 kinase inhibitor

> <ctcr_id>
3256

> <supplier_cmpd_id>
T6335

> <smiles>
COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccncc4)c5ccc(cc5)[S](C)=O

> <pd_targets>
{TEK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tie family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","MAPK1/MAPK3 signaling","RAF/MAP kinase cascade"}

> <broad_targets>
{KDR,MAPK14}

> <broad_moa>
{"TIE tyrosine kinase inhibitor"}

> <synonyms>
{"Tie2 kinase inhibitor",948557-43-5,948557435,"Tie2 kinase-IN-1","Tie2 kinaseIN1","Tie2 kinase inhibitor 1",Tie2-IN-5,Tie2IN5,CHEMBL237352,C26H21N3O2S,"Tie-2 kinase Inhibitor","Tie2 kinase Inhibitor"
,MLS006011077,GTPL9348,SCHEMBL17835458,CHEBI:91442,DTXSID60635231,HMS3655I07,HMS3672K19,BCP,S1577}

> <pdid>
PD003231

> <targets>
{Tie-2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{23625762}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.0138    3.8673    0.0000 C   0  0
    2.7434    2.5567    0.0000 N   0  0
    4.2432    2.5338    0.0000 C   0  0
    1.9736    1.2683    0.0000 C   0  0
    2.7022   -0.0406    0.0000 C   0  0
    4.1697    0.2696    0.0000 C   0  0
    4.9183   -1.0302    0.0000 C   0  0
    3.9134   -2.1439    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
    7.4183   -1.3025    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19836

> <plate>
PLATE 011

> <well>
E20

> <supplier_cmpd_name>
Anavex 2-73

> <ctcr_id>
12767

> <supplier_cmpd_id>
T4111

> <smiles>
CN(C)CC1CCOC1(C2=CC=CC=C2)C3=CC=CC=C3.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{"NAVEX 2 7","ANAVEX 2-73","ANAVEX 273","ANAVEX 2 73",195615-84-0,195615840,"195615 84 0","AVex-73 hydrochloride","AVex73 hydrochloride","AVex 73 hydrochloride","AE-37 hydrochloride","AE37 hydrochlori
de","AE 37 hydrochloride",Anavex-2-73,Anavex273,"Anavex 2 73",anavex2-73,anavex273,"anavex2 73","AN2/AVex-73 hydrochloride salt","AN2/AVex73 hydrochloride salt","AN2/AVex 73 hydrochloride salt","Blarc
amesine hydrochloride","Anavex2-73 HCl","Anavex273 HCl","Anavex2 73 HCl","An2/avex-73 HCl salt","An2/avex73 HCl salt","An2/avex 73 HCl salt",ANA001-HCl,ANA001HCl,"ANA001 HCl","ANAVEX2-73 hydrochloride
","ANAVEX273 hydrochloride","ANAVEX2 73 hydrochloride",Blarc,T4111,"Anavex 2-73"}

> <pdid>
PD094634

> <targets>
{¦Ò1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{46932299}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19837

> <plate>
PLATE 011

> <well>
E21

> <supplier_cmpd_name>
Deracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
T1310

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 C   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19838

> <plate>
PLATE 011

> <well>
E22

> <supplier_cmpd_name>
4-IBP

> <ctcr_id>
12768

> <supplier_cmpd_id>
T4596

> <smiles>
Ic1ccc(cc1)C(=O)NC3CCN(Cc2ccccc2)CC3

> <pd_targets>
{DRD2,CYP3A4,CYP2D6,MAPK1,CYP2C19,CYP2C9,SIGMAR1,TSHR,CYP1A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Kina
se","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrome P450 family 2C","
Glycohormone receptor","Cytochrome P450 family 1A","Dopamine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytoc
hrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Sigma receptors","Dopamine receptors","CYP3 family","CYP2 family: drug metabolising s
ubset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Innate Immune System","Infectious disease","GPCR ligand binding","Biosynth
esis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Potential therapeutics for SARS","Leishmania parasite growth and surviv
al","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine 
receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SIGMAR1}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{IB,4-IBP,4IBP,155798-08-6,155798086,N-(1-benzylpiperidin-4-yl)-4-iodobenzamide,N(1benzylpiperidin4yl)4iodobenzamide,155798-12-2,155798122,N-(N-Benzylpiperidin-4-yl)-4-iodobenzamide,N(NBenzylpiperidin
4yl)4iodobenzamide,CHEMBL50112,N-(1-Benzyl-4-piperidinyl)-4-iodobenzamide,N(1Benzyl4piperidinyl)4iodobenzamide,NSC667672,4-iodo-N-(1-(phenylmethyl)-4-piperidinyl)benzamide,4iodoN(1(phenylmethyl)4piper
idinyl)benzamide,BPIBA,Benzamide,T4596}

> <pdid>
PD021943

> <targets>
{¦Ò1,¦Ò2,Sigma Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{132995}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    4.8817   -2.5602    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8874    0.7388    0.0000 O   0  0
   -6.4859    0.7245    0.0000 C   0  0
   -6.4808   -0.7756    0.0000 C   0  0
   -7.7772   -1.5301    0.0000 C   0  0
   -9.0789   -0.7846    0.0000 C   0  0
  -10.3775   -1.5369    0.0000 O   0  0
  -11.6788   -0.7892    0.0000 C   0  0
  -12.9775   -1.5414    0.0000 C   0  0
  -14.2788   -0.7937    0.0000 N   0  0
  -15.5779   -1.5437    0.0000 C   0  0
  -16.8770   -0.7937    0.0000 C   0  0
  -16.8770    0.7063    0.0000 O   0  0
  -15.5780    1.4563    0.0000 C   0  0
  -14.2789    0.7064    0.0000 C   0  0
   -9.0841    0.7154    0.0000 C   0  0
   -7.7877    1.4699    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
    4.4674   -5.8782    0.0000 O   0  0
    3.2310   -6.7275    0.0000 N   0  0
    2.0412   -5.8141    0.0000 C   0  0
    0.6002   -6.2308    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 19 29  1  0
 29 30  2  0
 30 16  1  0
 12 31  2  0
 31  8  1  0
  6 32  2  0
 32 33  1  0
 33 34  2  0
 34  4  1  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19839

> <plate>
PLATE 011

> <well>
F3

> <supplier_cmpd_name>
GSK269962A

> <ctcr_id>
2700

> <supplier_cmpd_id>
T3518

> <smiles>
CCn1c2cc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)ncc2nc1c6nonc6N

> <pd_targets>
{STK17A,CDC42BPA,RPS6KA5,PRKD2,SRPK1,MKNK2,TSSK1B,HIPK2,MARK2,PRKCD,AURKA,DAPK3,PKN2,PRKCI,HIPK4,AKT2,GSK3A,ROCK2,ROCK1,PRKG1,MARK3,SGK2,SLK,FLT4,AKT1,AKT3,RPS6KA1,PLK4,PRKX,PRKD3,PRKACA,MAP4K5,CDK2,R
PS6KA3,PIM3,FLT3,CDC7,PRKCG,PIM1,CLK4,PRKCZ,LCK,AURKB,PRKG2,RPS6KB1,CAMK2B,GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase group","Other protein kinase group","STE protein kinase group","TK protein kinase group","CA
MK protein kinase DAPK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","CAMK protein kinase MAPKAPK family",
"CAMK protein kinase TSSK family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK1 family","AGC protein kinase PKC family","Other protein kinase AUR family","AGC protein kinase PKN family"
,"AGC protein kinase AKT family","CMGC protein kinase GSK family","AGC protein kinase PKG family","AGC protein kinase SGK family","STE protein kinase STE20 family","Tyrosine protein kinase VEGFR famil
y","Other protein kinase PLK family","AGC protein kinase PKA family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Tyrosine protein kinase PDGFR family","Other protein kinase CDC7
 family","CMGC protein kinase CLK family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK2 family","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","CAMK protein ki
nase MNK subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinase ROCK 
subfamily","STE protein kinase SLK subfamily","AGC protein kinase RSK subfamily","STE protein kinase KHS subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase PKC alpha subfamily","AGC p
rotein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK fami
lies","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Death-associated kinase (DAPK) family","DMPK family","RSK family","Protein kinase D (PKD) family","SRPK f
amily","MAPK-Activated Protein Kinase (MAPKAPK) family","Testis specific kinase (TSSK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK-like (CAMKL) family"
,"Protein kinase C (PKC) family","Other protein kinases","Protein kinase N (PKN) family","Akt (Protein kinase B","PKB) family","Glycogen synthase kinase (GSK) family","Protein kinase G (PKG) family","
SGK family","STE20 family","TK: Tyrosine kinase","Protein kinase A (PKA) family","Cyclin-dependent kinase (CDK) family","PIM family","CLK family","CAMK2 family","GEK subfamily","MSK subfamily","MKN su
bfamily","HIPK subfamily","MARK subfamily","Delta subfamily","Aurora kinase (Aur) family","Iota subfamily","GSK subfamily","Rho kinase","SLK subfamily","Receptor tyrosine kinases (RTKs)","RSK subfamil
y","Polo-like kinase (PLK) family","KHS subfamily","CDK1 subfamily","CDC7 family","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","p70 subfamily","Type IV RTKs: VEGF (vascular endothelial gr
owth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Signal Transduction","Programmed Cell Death",Disease,"Developmental Biology",Hemostasis,"Transport of small molecules","Cell Cycle","Neur
onal System","Innate Immune System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Apoptosis,"Signaling by Rho GTPases","Death Receptor Signall
ing","Signaling by Receptor Tyrosine Kinases","Infectious disease","Nervous system development","Platelet homeostasis","Diseases of signal transduction by growth factor receptors and second messengers
","Ion channel transport",Mitotic,"Transmission across Chemical Synapses","Signaling by Nuclear Receptors","MAPK family signaling cascades","MTOR signalling","Toll-like Receptor Cascades","Sphingolipi
d metabolism","Generic Transcription Pathway","DAG and IP3 signaling","Caspase activation via extrinsic apoptotic signalling pathway","RHO GTPase Effectors","p75 NTR receptor-mediated signalling","Sig
naling by Insulin receptor","SARS-CoV Infections","Axon guidance","Nitric oxide stimulates guanylate cyclase","Oncogenic MAPK signaling","Stimuli-sensing channels","Signaling by VEGF","Mitotic G2-G2/M
 phases","Leishmania infection","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","FLT3 signaling in disease","ESR-mediated signaling","HIV Infec
tion","M Phase","MAPK1/MAPK3 signaling","mTORC1-mediated signalling","Toll Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Transcriptional Regulation by TP53","CaM pathway","Caspa
se activation via Dependence Receptors in the absence of ligand","RHO GTPases activate PKNs","p75NTR signals via NF-kB","Insulin receptor signalling cascade","SARS-CoV-1 Infection","Semaphorin interac
tions","cGMP effects","Signaling by RAS mutants","VEGF ligand-receptor interactions","G2/M Transition","Leishmania parasite growth and survival","G1/S Transition","Glutamate binding","activation of AM
PA receptors and synaptic plasticity","Signaling by FLT3 ITD and TKD mutants","Extra-nuclear estrogen signaling","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","RAF/MAP kinase cas
cade","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Calmodulin induced events","p75NTR recruits signalling complexe
s","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","Sema4D in semaphorin signaling","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerizat
ion","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Trafficking of AMPA receptors","STAT5 activation downstre
am of FLT3 ITD mutants","Estrogen-stimulated signaling through PRKCZ","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","RAS processing","Post NMDA receptor activation
 events","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade","Replication of the SARS-CoV-1 genome","Sema4D induced cell migration and growth-cone collapse","R
egulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","ADORA2B mediated anti-inflammatory cytokines production","Traffic
king of GluR2-containing AMPA receptors","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","CREB1 phosphorylation throu
gh NMDA receptor-mediated activation of RAS signaling","MAPK targets/ Nuclear events mediated by MAP kinases","PKB-mediated events","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosom
es","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA receptor","CREB phosphorylation","PDE3B signalling"}

> <broad_targets>
{ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{GSK269962A,850664-21-0,850664210,GSK269962,"GSK 269962",GSK-269962A,"GSK 269962A","Aminofurazanyl-azabenzimidazole 6n","Aminofurazanylazabenzimidazole 6n",925213-63-4,925213634,"850664-21-0 (free bas
e)","850664210 (free base)","CID 16095342",Kinome_3843,Kinome3843,Kinome-3843,"Kinome 3843",MLS006010261,"ROCK inhibitor GS269962A",CHEMBL220241,GTPL8037,SCHEM,T3518,nan}

> <pdid>
PD003281

> <targets>
{ROCK,ROCK1,"ROCK-1/-2 Inhibitor"}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{16095342}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.5550   -4.4193    0.0000 C   0  0
   -4.0559   -4.4171    0.0000 C   0  0
   -4.8036   -3.1167    0.0000 O   0  0
   -4.8090   -5.7153    0.0000 C   0  0
   -6.3090   -5.7153    0.0000 C   0  0
   -7.0590   -7.0143    0.0000 C   0  0
   -6.3091   -8.3134    0.0000 C   0  0
   -4.8091   -8.3135    0.0000 C   0  0
   -4.0590   -7.0144    0.0000 C   0  0
   -4.0588   -9.6132    0.0000 N   0  0
   -4.8067  -10.9135    0.0000 C   0  0
   -4.0547  -12.2114    0.0000 C   0  0
   -2.5547  -12.2090    0.0000 O   0  0
   -1.8067  -10.9088    0.0000 C   0  0
   -2.5587   -9.6110    0.0000 C   0  0
   -7.0569   -9.6147    0.0000 O   0  0
   -6.3051  -10.9127    0.0000 C   0  0
   -8.5599   -7.0143    0.0000 C   0  0
   -9.3106   -5.7157    0.0000 C   0  0
   -9.3095   -8.3135    0.0000 C   0  0
  -10.0599   -7.0149    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 C   0  0
    2.5981   -1.5000    0.0000 F   0  0
    6.3933   -3.4806    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19840

> <plate>
PLATE 011

> <well>
F4

> <supplier_cmpd_name>
Atopaxar Hydrobromide

> <ctcr_id>
12769

> <supplier_cmpd_id>
T1986L

> <smiles>
c1(c(c(cc2c1C(=N)N(C2)CC(=O)c1cc(c(c(c1)N1CCOCC1)OC)C(C)(C)C)OCC)OCC)F.Br

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atopaxar hydrobromide",474550-69-1,474550691,UNII-K3D2WJ7U0I,UNIIK3D2WJ7U0I,"E 5555 hydrobromide",K3D2WJ7U0I,"Atopaxar hydrobromide (USAN)",ER-172594-06,ER17259406,"ER 172594-06 HBr","ER 17259406 HB
r",943239-67-6,943239676,474544-83-7,474544837,"E5555 hydrobromide",Atopaxar(E5555),Tube202,E55555,MLS0060,T1986L,"Atopaxar Hydrobromide"}

> <pdid>
PD050167

> <targets>
{PAR-1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{22929978}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 C   0  0
    4.6332   -7.5468    0.0000 S   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2459   -8.7488    0.0000 N   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1361   -9.7919    0.0000 C   0  0
   -1.6268   -9.6248    0.0000 C   0  0
   -2.2274   -8.2502    0.0000 N   0  0
   -1.3373   -7.0429    0.0000 C   0  0
    0.1534   -7.2100    0.0000 N   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  2  0
 22 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19841

> <plate>
PLATE 011

> <well>
F5

> <supplier_cmpd_name>
Thiazovivin

> <ctcr_id>
2660

> <supplier_cmpd_id>
T2155

> <smiles>
O=C(NCc1ccccc1)c2csc(Nc3ccncn3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{Thiazovivin,1226056-71-8,1226056718,N-benzyl-2-(pyrimidin-4-ylamino)thiazole-4-carboxamide,Nbenzyl2(pyrimidin4ylamino)thiazole4carboxamide,"N-benzyl-2-(pyrimidin-4-ylamino)-1,3-thiazole-4-carboxamide
","Nbenzyl2(pyrimidin4ylamino)1,3thiazole4carboxamide",C15H13N5OS,N-Benzyl-2-(pyrimidin-4-ylamino)-thiazole-4-carboxamide,NBenzyl2(pyrimidin4ylamino)thiazole4carboxamide,N-(PHENYLMETHYL)-2-(4-PYRIMIDI
NYLA,N(PHENYLMETHYL)2(4PYRIMIDINYLA,T2155,S1459}

> <pdid>
PD011183

> <targets>
{ROCK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{46209426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 C   0  0
   -5.7863    2.6401    0.0000 C   0  0
   -6.2045    0.0000    0.0000 O   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -5.7862   -2.6402    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5950    3.0008    0.0000 C   0  0
   -1.2942    3.7494    0.0000 C   0  0
   -1.2911    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    0.0080    7.5003    0.0000 C   0  0
   -1.2911    8.2503    0.0000 C   0  0
   -2.5901    7.5003    0.0000 C   0  0
   -2.5902    6.0003    0.0000 N   0  0
   -1.2910    9.7511    0.0000 C   0  0
    0.0068   10.5032    0.0000 C   0  0
    0.0045   12.0032    0.0000 C   0  0
   -1.2957   12.7512    0.0000 C   0  0
   -2.5936   11.9991    0.0000 C   0  0
   -3.8938   12.7471    0.0000 F   0  0
   -2.5913   10.4991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 15 21  1  0
 21 10  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19842

> <plate>
PLATE 011

> <well>
F6

> <supplier_cmpd_name>
Vorapaxar

> <ctcr_id>
3101

> <supplier_cmpd_id>
T7013

> <smiles>
CCOC(=O)NC1CCC2C(C1)CC3C(C(C)OC3=O)C2C=Cc4ccc(cn4)c5cccc(F)c5

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{F2R}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{CHEMBL2135971,HMS3740G03,BCP08286,FT-0697018,FT0697018,"SCH 530348;SCH-530348;SCH530348","SCH 530348;SCH530348;SCH530348",S8067,Vorapaxar}

> <pdid>
PD003611

> <targets>
{"Protease-activated Receptor"}

> <classes>
{}

> <pubchem_cids>
{72455102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.3272   -7.4918    0.0000 N   0  0
   -6.7944   -7.8036    0.0000 C   0  0
   -7.5445   -6.5046    0.0000 C   0  0
   -6.5408   -5.3899    0.0000 S   0  0
   -7.4048   -9.1747    0.0000 C   0  0
   -6.6188  -10.4464    0.0000 C   0  0
   -7.3303  -11.7669    0.0000 C   0  0
   -8.8296  -11.8110    0.0000 N   0  0
   -9.6175  -10.5346    0.0000 C   0  0
   -8.9061   -9.2141    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  7 24  2  0
 24  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19843

> <plate>
PLATE 011

> <well>
F7

> <supplier_cmpd_name>
RKI-1313

> <ctcr_id>
11901

> <supplier_cmpd_id>
T2011

> <smiles>
COc1cccc(CNC(=O)Nc2nc(cs2)c2ccncc2)c1

> <pd_targets>
{ROCK1,ROCK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase DMPK family","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","DMPK family","Rho kinase"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KI131,1342276-76-9,1342276769,RKI-1313,RKI1313,1-(3-methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea,1(3methoxybenzyl)3(4(pyridin4yl)thiazol2yl)urea,1-(3-Methoxybenzyl)-3-(4-(pyridin-4-yl)thiazol-
2-yl)urea,1(3Methoxybenzyl)3(4(pyridin4yl)thiazol2yl)urea,"1-((3-methoxyphenyl)methyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea","1((3methoxyphenyl)methyl)3(4pyridin4yl1,3thiazol2yl)urea",SCHEMBL255820
8,CHEMBL3218006,AOB5018,EX-,EX,T2011}

> <pdid>
PD056019

> <targets>
{ROCK1,ROCK2}

> <classes>
{"Cell Cycle/Checkpoint","Stem Cells"}

> <pubchem_cids>
{53492330}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2604   -4.1945    0.0000 C   0  0
    5.6514   -2.7464    0.0000 N   0  0
    4.2033   -2.3554    0.0000 C   0  0
    6.9457   -1.9987    0.0000 C   0  0
    8.2447   -2.7489    0.0000 O   0  0
    6.9464   -0.4979    0.0000 C   0  0
    8.2442    0.2543    0.0000 C   0  0
    8.2418    1.7543    0.0000 C   0  0
    6.9415    2.5022    0.0000 C   0  0
    5.6437    1.7501    0.0000 C   0  0
    5.6461    0.2501    0.0000 C   0  0
    6.9391    4.0022    0.0000 F   0  0
    3.8907   -5.2582    0.0000 C   0  0
    2.5909   -6.0068    0.0000 O   0  0
    5.1887   -6.0101    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 O   0  0
   -3.8942    5.2531    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19844

> <plate>
PLATE 011

> <well>
F8

> <supplier_cmpd_name>
PF-04418948

> <ctcr_id>
12770

> <supplier_cmpd_id>
T3306

> <smiles>
C(C1(CN(C1)C(=O)c1ccc(cc1)F)C(=O)O)Oc1cc2c(cc(OC)cc2)cc1

> <pd_targets>
{PTGER2,LTB4R,PDE3A,PDE3B,NQO2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphodiesterase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Phosphodiesterase 3","Lipid-like ligand receptor (family A
 GPCR)","Phosphodiesterase 3A","Prostanoid receptor","Leukotriene receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors","Leukotriene receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Leukotriene receptors"}

> <broad_targets>
{PTGER2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{F0441894,PF-04418948,PF04418948,1078166-57-0,1078166570,"PF 04418948",UNII-I7Z38E70VF,UNIII7Z38E70VF,I7Z38E70VF,GTPL5817,SCHEMBL3632622,CHEMBL3286797,DTXSID80148292,HMS3740A11,BCP24203,EX-A1253,EXA12
53,s7211,ZINC95644391,AKOS024458362,CCG-268755,CCG268755,CS-5011,CS5011,DB12024,NCGC00371019-01,NCGC0037101901,NCGC0037,T3306}

> <pdid>
PD012275

> <targets>
{PGE2,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{25114442}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.3272   -7.4918    0.0000 N   0  0
   -6.7944   -7.8036    0.0000 C   0  0
   -7.5445   -6.5046    0.0000 C   0  0
   -6.5408   -5.3899    0.0000 S   0  0
   -7.4048   -9.1747    0.0000 C   0  0
   -6.6188  -10.4464    0.0000 C   0  0
   -7.3303  -11.7669    0.0000 C   0  0
   -8.8296  -11.8110    0.0000 N   0  0
   -9.6175  -10.5346    0.0000 C   0  0
   -8.9061   -9.2141    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19845

> <plate>
PLATE 011

> <well>
F9

> <supplier_cmpd_name>
RKI-1447

> <ctcr_id>
636

> <supplier_cmpd_id>
T1898

> <smiles>
Oc1cccc(CNC(=O)Nc2nc(cs2)c3ccncc3)c1

> <pd_targets>
{DMPK,ROCK2,ROCK1,MYLK,GSK3B,AKT1,TNK2,PAK1,CDC42BPA,PKN1,LIMK1,SGK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CAMK protein kinase group","CMGC protein kinase group","TK protein kinase group","STE protein kinase group","TKL protein kinase group","AGC 
protein kinase DMPK family","CAMK protein kinase MLCK family","CMGC protein kinase GSK family","AGC protein kinase AKT family","Tyrosine protein kinase Ack family","STE protein kinase STE20 family","A
GC protein kinase PKN family","TKL protein kinase LISK family","AGC protein kinase SGK family","AGC protein kinase GEK subfamily","AGC protein kinase ROCK subfamily","STE protein kinase PAKA subfamily
","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK fami
lies","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","DMPK family","Myosin Light Chain Kinase (MLCK) family","Glycogen synthase kinase (GSK) family","Akt (Prot
ein kinase B","PKB) family","TK: Tyrosine kinase","STE20 family","Protein kinase N (PKN) family","TKL: Tyrosine kinase-like","SGK family","GEK subfamily","Rho kinase","GSK subfamily","Non-receptor tyr
osine kinases (nRTKs)","PAKA subfamily","LIM domain kinase (LISK) family","Ack family","LIMK subfamily"}

> <pathway_reactome>
{"Muscle contraction","Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Cardiac conduction","Nervous system development","Signaling by Rho GTPases","Infectious d
isease","RNA Polymerase II Transcription","Ion homeostasis","Axon guidance","RHO GTPase Effectors","SARS-CoV Infections","Generic Transcription Pathway","Semaphorin interactions","RHO GTPases activate
 PAKs","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","EPH-Ephrin signaling","RHO GTPases activate PKNs","Sema4D in semaphorin signaling","SARS-CoV-1 Genome Replication and Transcription"
,"Regulation of TP53 Activity","EPHB-mediated forward signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Sema4D induced cell migration and gr
owth-cone collapse","Replication of the SARS-CoV-1 genome","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{CDC42BPA,DMPK,LIMK1,MYLK,PAK1,PKN1,ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{CS-1632,CS1632,SB19472,NCGC00371153-01,NCGC0037115301,NCGC00371153-09,NCGC0037115309,AC-32843,AC32843,AS-55958,AS55958,DA-45906,DA45906,HY-15755,HY15755,QC-10897,QC10897,AB0087838,FT-0700170,FT070017
0,SW219877-1,SW2198771,Y1875,Q27088558,07R,RKI-1447,RKI1447,1342278-01-6,1342278016,1-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea,1(3hydroxybenzyl)3(4(pyridin4yl)thiazol2yl)urea,1-((3-Hydro
xyphe,1((3Hydroxyphe,T1898,S7195}

> <pdid>
PD010394

> <targets>
{ROCK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{60138149}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 59  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1895   -7.5109    0.0000 C   0  0  2  0  0  0
    6.4885   -8.2610    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0  2  0  0  0
    7.7876   -6.0110    0.0000 C   0  0  1  0  0  0
    6.4885   -5.2610    0.0000 C   0  0  1  0  0  0
    6.4917   -3.7601    0.0000 O   0  0
    7.7926   -3.0116    0.0000 C   0  0  2  0  0  0
    9.0891   -3.7662    0.0000 O   0  0
   10.3907   -3.0207    0.0000 C   0  0  2  0  0  0
   10.3960   -1.5207    0.0000 C   0  0  1  0  0  0
    9.0996   -0.7662    0.0000 C   0  0  2  0  0  0
    7.7979   -1.5116    0.0000 C   0  0  1  0  0  0
    6.5016   -0.7570    0.0000 O   0  0
    9.1049    0.7338    0.0000 O   0  0
   11.6977   -0.7753    0.0000 O   0  0
   11.6871   -3.7753    0.0000 C   0  0
    9.0866   -5.2610    0.0000 O   0  0
    9.0857   -8.2641    0.0000 O   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3818  -10.5180    0.0000 C   0  0
   10.3796  -12.0189    0.0000 C   0  0
   11.6760  -12.7735    0.0000 C   0  0
   11.6708  -14.2735    0.0000 C   0  0
   10.3691  -15.0189    0.0000 C   0  0
    9.0727  -14.2644    0.0000 C   0  0
    9.0779  -12.7644    0.0000 C   0  0
   10.3608  -16.5197    0.0000 O   0  0
    9.0581  -17.2634    0.0000 C   0  0
   12.9672  -15.0280    0.0000 O   0  0
    3.8882   -8.2587    0.0000 C   0  0
    2.5895   -7.5065    0.0000 O   0  0
    1.2882   -8.2542    0.0000 C   0  0  2  0  0  0
    1.2881   -9.7543    0.0000 O   0  0
   -0.0109  -10.5043    0.0000 C   0  0
   -1.3100   -9.7542    0.0000 C   0  0  1  0  0  0
   -1.3100   -8.2542    0.0000 C   0  0  1  0  0  0
   -0.0109   -7.5043    0.0000 C   0  0  1  0  0  0
   -0.0109   -6.0043    0.0000 O   0  0
   -2.6090   -7.5042    0.0000 O   0  0
   -2.6090  -10.5042    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  6
 26 29  1  6
 25 30  1  1
 24 31  1  6
 19 32  1  1
 18 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 38 44  1  0
 16 45  1  6
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 52 53  1  1
 51 54  1  6
 50 55  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19846

> <plate>
PLATE 011

> <well>
F10

> <supplier_cmpd_name>
Angoroside C

> <ctcr_id>
12771

> <supplier_cmpd_id>
T3903

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)OC)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Angoroside C",115909-22-3,115909223,UNII-8G0I99W72T,UNII8G0I99W72T,8G0I99W72T,MEGxp0_000467,MEGxp0000467,MEGxp0-000467,"MEGxp0 000467",ACon1_000575,ACon1000575,ACon1-000575,"ACon1 000575",HY-N0062,H
YN0062,C36H48O19,s9407,ZINC95786128,AKOS037514548,CCG-270469,CCG270469,NCGC00168947-01,NCGC0016894701,AS-75316,AS75316,CS-0007110,CS0007110,X1082,909A223,BRD-K07160755-001-01-5,BRDK07160755001015,Q272
70356,T3903}

> <pdid>
PD065147

> <targets>
{PGE2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{23757181}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.1009    2.6017    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6026    2.6133    0.0000 C   0  0
   10.3481    3.9149    0.0000 C   0  0
    9.5936    5.2113    0.0000 C   0  0
   10.3421    6.5121    0.0000 O   0  0
   11.8421    6.5152    0.0000 C   0  0
    8.0936    5.2061    0.0000 C   0  0
    7.3360    6.5017    0.0000 O   0  0
    5.8360    6.4943    0.0000 C   0  0
    7.3481    3.9045    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16  4  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19847

> <plate>
PLATE 011

> <well>
F11

> <supplier_cmpd_name>
ZINC00881524

> <ctcr_id>
11659

> <supplier_cmpd_id>
T4095

> <smiles>
O=C(Nc1nc2c(CCc3c2cccc3)s1)Cc1ccc(OC)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC00881524,557782-81-7,557782817,"N-(4,5-dihydronaphtho(1,2-d)thiazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide","N(4,5dihydronaphtho(1,2d)thiazol2yl)2(3,4dimethoxyphenyl)acetamide","ZINC00881524 (ROC
K inhibitor)",ZINC881524,BCP25184,EX-A1504,EXA1504,s8448,AKOS001072293,ZINC-00881524,CCG-268409,CCG268409,CS-6520,CS6520,MCULE-2808610865,MCULE2808610865,BS-17128,BS17128,T4095}

> <pdid>
PD063701

> <targets>
{ROCK}

> <classes>
{"Cell Cycle/Checkpoint","Stem Cells"}

> <pubchem_cids>
{1138914}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9224   -8.2248    0.0000 C   0  0  2  0  0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -2.6155   -5.9793    0.0000 C   0  0  1  0  0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9120   -5.2248    0.0000 C   0  0  1  0  0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -5.2137   -5.9703    0.0000 C   0  0  2  0  0  0
   -6.5101   -5.2158    0.0000 O   0  0
   -5.2189   -7.4703    0.0000 C   0  0  1  0  0  0
   -6.5205   -8.2158    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 21 22  1  0
 22 11  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  9 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36  7  1  0
 36 37  1  6
  4 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42  2  1  0
 42 43  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19848

> <plate>
PLATE 011

> <well>
F12

> <supplier_cmpd_name>
Rutin

> <ctcr_id>
7806

> <supplier_cmpd_id>
T0795

> <smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{XDH,NA,ADRA2C,ALB,KDM1A,ACHE,TGR,PRSS1,PRSS2,PRSS3,ADRA2A,AKR1B1,POLB,GAA,MAPK1,EPHX2,ALD,NANH,KDM4E,MAPT,NMUR2,CYP3A4,L3MBTL1,APEX1,RECQL,AMPC,DYRK1A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,"Cytochrome P450",
"Small molecule receptor (family A GPCR)","Lysine demethylase","Serine protease","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Lysine-specific de
methylase","Serine protease PA clan","CMGC protein kinase group","Serine protease SC clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Adrenergic 
receptor","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Serine protease S33 family","Neuromedin U receptor","Cytochrome P450 3A4","CMGC protein kinase ERK1",Reader,"Methyl-lysine/
arginine binding protein","MBT domain","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","G protein-coupled receptors","Chromatin modifying enzymes","Acetylcholine turnover","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)",Hydrolases,"Cytochrome P
450",Adrenoceptors,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuromedin U receptors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfam
ily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair",Disease,"Immune System","Neuronal System","Metabolism of nucleotides","Signaling by GPCR","Metabolism of lipids","Intracellular signaling by second messe
ngers","Base Excision Repair","Diseases of metabolism","Innate Immune System","Transmission across Chemical Synapses","Nucleobase catabolism","GPCR ligand binding","Metabolism of steroids","PIP3 activ
ates AKT signaling","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving medi
ators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","PTEN Regulation","Glyce
rophospholipid biosynthesis","Metabolism of steroid hormones","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Ca
scade","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Amine ligand-binding receptors","Recycling of bile acids and salts","Regulation of PTEN gene transcrip
tion","Synthesis of PC","Pregnenolone biosynthesis","PCNA-Dependent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma membrane","Biosynthesis
 of maresins","Post NMDA receptor activation events","Peptide ligand-binding receptors",Adrenoceptors,"MAP kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SP
Ms","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway"
,"Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation","Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1"}

> <broad_targets>
{AKR1C3}

> <broad_moa>
{antioxidant,"capillary stabilizing agent","nitric oxide scavenger"}

> <synonyms>
{SW2192401,"SW219240 1",BRD-K22924152-001-01-4,BRDK22924152001014,"BRD K22924152 001 01 4",S2350,Rutin}

> <pdid>
PD001996

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009988}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 O   0  0
    7.7985   -1.4932    0.0000 N   0  0
    3.9008   -3.7437    0.0000 C   0  0
    2.6004   -2.9959    0.0000 C   0  0
    1.3026   -3.7480    0.0000 C   0  0
    1.3050   -5.2480    0.0000 C   0  0
    2.6053   -5.9959    0.0000 C   0  0
    3.9031   -5.2438    0.0000 C   0  0
    0.0065   -6.0005    0.0000 C   0  0
   -1.2942   -5.2534    0.0000 F   0  0
    0.0094   -7.5005    0.0000 F   0  0
   -1.2910   -6.7532    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19849

> <plate>
PLATE 011

> <well>
F13

> <supplier_cmpd_name>
GSK429286A

> <ctcr_id>
3127

> <supplier_cmpd_id>
T2633

> <smiles>
CC1=C(C(CC(=O)N1)c2ccc(cc2)C(F)(F)F)C(=O)Nc3cc4cn[nH]c4cc3F

> <pd_targets>
{RPS6KA1,ROCK1,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase DMPK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","DMPK family","RSK subfamily","Rho kinase","p70 subfamily"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","MTOR signalling","Toll-like Receptor Cascades","Axon guidance","mTORC1-mediated sign
alling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","MAP kinase activation","Sema4D induced cell migra
tion and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-16226,AS16226,HY-11000,HY11000,FT-0735355,FT0735355,GSK429286A,864082-47-3,864082473,RHO-15,RHO15,"GSK 429286",C21H16F4N4O2,cc-634,cc634,CHEMBL375312,GTPL9356,SCHEMBL2801740,BDBM14055,CHEBI:91332,
"dihydropyridone indazole amide 15",DTXSID70463946,SYN1071,BCPP000217,HMS3244C07,HMS3244C08,H,T2633,SY-RHO-15,S1474,"RHO-15   (GSK429286A)"}

> <pdid>
PD011177

> <targets>
{ROCK1,ROCK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11373846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2559   -5.2436    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19850

> <plate>
PLATE 011

> <well>
F14

> <supplier_cmpd_name>
Alprostadil

> <ctcr_id>
4125

> <supplier_cmpd_id>
T1626

> <smiles>
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <pd_targets>
{PTGIR,PTGER2,PTGER3,CATSPER1,CATSPER4,PTGER1,PTGER4,CATSPER3,PTGDR,CATSPER2,ABCC3,SLCO2B1,ABCC4,PTGDR2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Transporter,"Family A G protein-coupled receptor","Voltage-gated ion channel","Primary active transporter","Electrochemical transporter","Small molecule receptor (fa
mily A GPCR)","CatSper and Two-Pore channels","ATP-binding cassette","SLC superfamily of solute carriers","Lipid-like ligand receptor (family A GPCR)","ABCC subfamily","SLC21/SLCO family of organic an
ion transporting polypeptides","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,"G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Prostanoid receptors",
"CatSper and Two-Pore channels","ABCC subfamily","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Disease,"Signal Transduction",Reproduction,Metabolism,"Transport of small molecules",Hemostasis,"Infectious disease","Signaling by GPCR",Fertilization,"Metabolism of lipids","SLC-mediated transmembra
ne transport","Platelet activation","signaling and aggregation","Leishmania infection","GPCR ligand binding","Sperm Motility And Taxes","Metabolism of steroids","Transport of vitamins",nucleosides,"an
d related molecules","Response to elevated platelet cytosolic Ca2+","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Transport of 
organic anions","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Recycling of bile acids and salts","ADORA2B mediate
d anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,PTGDR,PTGER1,PTGER2,PTGER4,PTGIR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{alprostadil,"Prostaglandin E1",745-65-3,745653,PGE1,Edex,Caverject,Muse,"Prostin VR",Alprostadilum,Femprox,Befar,Alprox-TD,AlproxTD,"l-Prostaglandin E1","lProstaglandin E1",Liprostin,Prostandin,Vitar
os,PGE-1,Topiglan,Alprostadil(Caverject),(11alpha,13E,15S)-11,15S)11,15-dihydro,15dihydro,SAM001246840,Prestw-1018,CPD000112594,Alprostadil}

> <pdid>
PD002898

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    9.0994   -0.7675    0.0000 C   0  0
    9.1044    0.7325    0.0000 O   0  0
    7.7969   -1.5132    0.0000 C   0  0
    6.4994   -0.7589    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -4.9971   -6.2653    0.0000 C   0  0
   -4.3823   -7.6335    0.0000 N   0  0
   -2.8911   -7.4716    0.0000 N   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   10.3968   -1.5218    0.0000 N   0  0
   11.6993   -0.7762    0.0000 C   0  0
   12.9961   -1.5301    0.0000 C   0  0
   11.7043    0.7238    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19851

> <plate>
PLATE 011

> <well>
F15

> <supplier_cmpd_name>
KD025

> <ctcr_id>
11625

> <supplier_cmpd_id>
T6867

> <smiles>
C(=O)(COc1cc(ccc1)c1nc2c(c(n1)Nc1cc3cn[nH]c3cc1)cccc2)NC(C)C

> <pd_targets>
{STK3,CLK2,CSNK2A1,CLK4,ROCK2,ROCK1,AURKB,STK17A,DYRK1A,BLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","CMGC protein kinase group","Other protein kinase group","AGC protein kinase group","CAMK protein kinase group","TK protein kinase group","ST
E protein kinase STE20 family","CMGC protein kinase CLK family","Other protein kinase CK2 family","AGC protein kinase DMPK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","
CMGC protein kinase DYRK family","Tyrosine protein kinase Src family","STE protein kinase MST subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases",
"AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE20 family","CLK family","Other protein kinases","DMPK family","Death-associated kinase (DAPK) family",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TK: Tyrosine kinase","MST subfamily","Casein kinase 2 (CK2) family","Rho kinase","Aurora kinase (Aur) family","Dyrk1 sub
family","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Developmental Biology","Cell Cycle","Signaling by Hippo","RNA Polymerase II Transcription","Nervous system development",Mitotic,"Generic Trans
cription Pathway","Axon guidance","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional Regulation by TP53","Semaphorin interactions","Mitotic Metaphase and Anaphase","G0 and Early G1","Tr
anscriptional regulation by RUNX1","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of T
P53 Activity through Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"US10570123, Example 232",CCG-269256,CCG269256,CS-0776,CS0776,SB16915,"SLx-2119; KD-025","SLx2119; KD025",911417-87-3,911417873,SLx-2119,SLx2119,KD-025,KD025,Belumosudil,"ROCK inhibitor 2",UNII-834YJ
F89WO,UNII834YJF89WO,"SLx 2119","KD025 (SLx-2119)","KD025 (SLx2119)",834YJF89WO,C26H24N6O2,2-(3-(4-(1H-indazol-5-ylamino)quinazolin-2-y,2(3(4(1Hindazol5ylamino)quinazolin2y,T6867}

> <pdid>
PD012898

> <targets>
{ROCK,ROCK2}

> <classes>
{Cell Cycle/Checkpoint,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11950170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.6924    4.0811    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536    4.4230    0.0000 C   0  0
    4.0444    4.5346    0.0000 C   0  0
    4.6946    5.8864    0.0000 C   0  0
    3.8489    7.1253    0.0000 C   0  0
    4.4966    8.4792    0.0000 C   0  0
    3.6488    9.7176    0.0000 C   0  0
    2.1532    9.6021    0.0000 O   0  0
    4.2964   11.0715    0.0000 N   0  0
    3.4486   12.3099    0.0000 S   0  0
    2.8006   10.9570    0.0000 O   0  0
    1.9530   12.1944    0.0000 O   0  0
    4.0963   13.6637    0.0000 C   0  0
    5.5918   13.7797    0.0000 C   0  0
    6.2391   15.1328    0.0000 C   0  0
    5.3909   16.3700    0.0000 C   0  0
    3.8954   16.2540    0.0000 C   0  0
    3.2481   14.9009    0.0000 C   0  0
    2.3532    7.0124    0.0000 C   0  0
    1.7031    5.6606    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 20 15  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 24 38  1  0
 38 39  2  0
 39 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19852

> <plate>
PLATE 011

> <well>
F16

> <supplier_cmpd_name>
GW 627368X

> <ctcr_id>
12772

> <supplier_cmpd_id>
T1978

> <smiles>
CCOc1c2CN(C(=O)c2c(OCC)c2ccccc12)c1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1

> <pd_targets>
{PTGER4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{PTGER4}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{439288-66-1,439288661,GW627368,"GW 627368X","GW 627368",GW-627368X,GW627368X,UNII-A9P1ZGY0SE,UNIIA9P1ZGY0SE,GW-627368,A9P1ZGY0SE,SCHEMBL238389,GTPL1953,CHEMBL1628527,DTXSID30195993,EX-A603,EXA603,HMS
3650M04,BCP15277,ZINC1494902,MFCD12912327,AKOS024458281,CS-4458,CS4458,NCGC0034404,T1978}

> <pdid>
PD019834

> <targets>
{EP4}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5312130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    3.8983   -0.7547    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19853

> <plate>
PLATE 011

> <well>
F17

> <supplier_cmpd_name>
Y-27632 dihydrochloride

> <ctcr_id>
4369

> <supplier_cmpd_id>
T1725

> <smiles>
C[C@@H](N)C1CCC(CC1)C(=O)Nc2ccncc2

> <pd_targets>
{PKN2,ROCK1,ROCK2,KCNH2,PRKCE,LMNA,CYP3A4,ALOX15,RPS6KA5,CCL2,PRKCQ,CDK5,CDK8,PRKD3,LTK,STK3,CLK4,CDC42BPA,PRKCD,CDK2,BRSK1,PRKG2,PRKX,LRRK2,CHUK,CDK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Membrane receptor",Kinase,"Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Protein Kinase","Potassium 
channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","AGC protein kinase group","Voltage-gated potassium channel","Cytochrome P450 family 3A","Chemokine receptor","CMGC protein kina
se group","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase PKN family","AGC protein kinase D
MPK family","AGC protein kinase PKC family","Cytochrome P450 3A4","AGC protein kinase RSK family","CC chemokine receptor","CMGC protein kinase CDK family","CAMK protein kinase PKD family","Tyrosine pr
otein kinase Alk family","STE protein kinase STE20 family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase PKG family","AGC protein kinase PKA family","TKL prot
ein kinase LRRK family","Other protein kinase IKK family","AGC protein kinase ROCK subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase MSK subfamily","AGC protein kinase PKC delta su
bfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK8 subfamily","STE protein kinase MST subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase CDC2 subfamily","CAMK prot
ein kinase BRSK subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Cytochrome P450","Eicosanoid turnover","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Potassium 
channels","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","STE: Homologs of yeast Sterile 7","Steril
e 11","Sterile 20 kinases","Protein kinase N (PKN) family","DMPK family","Voltage-gated potassium channels","Protein kinase C (PKC) family","RSK family","Cyclin-dependent kinase (CDK) family","Protein
 kinase D (PKD) family","TK: Tyrosine kinase","STE20 family","CLK family","CAMK-like (CAMKL) family","Protein kinase G (PKG) family","Protein kinase A (PKA) family","TKL: Tyrosine kinase-like","Other 
protein kinases","Rho kinase","Eta subfamily","MSK subfamily","Delta subfamily","CDK5 subfamily","CDK8 subfamily","Receptor tyrosine kinases (RTKs)","MST subfamily","GEK subfamily","CDK1 subfamily","B
RSK subfamily","Leucine-rich repeat kinase (LRRK) family","IKK family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Muscle contraction","Immune System","Cell Cycle",Metabolism,"Gene expression (Transcription)",Disease,"Signaling by Rho GTPases","Nervous system develop
ment","Cardiac conduction","Innate Immune System",Mitotic,"Metabolism of lipids","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by Hippo","Intracellular signaling by second messengers","MAPK family signaling cascades","Infectious disease","Signaling by Non-Receptor Tyrosine Kinases","RHO GTPase Eff
ectors","Axon guidance","Phase 3 - rapid repolarisation","Fcgamma receptor (FCGR) dependent phagocytosis","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Casc
ades","GPCR ligand binding","GPCR downstream signalling","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Sphingolipid metabolism","DAG and IP3 signaling","MAPK1/MAPK3 signaling","Leis
hmania infection","Signaling by PTK6","Regulation of mitotic cell cycle","RHO GTPases activate PKNs","Semaphorin interactions","Role of phospholipids in phagocytosis","Mitotic Metaphase and Anaphase",
"Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","G alpha (i) signalling events","Transcriptional Regu
lation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Sphingolipid de novo biosynthesis","CaM pathway","RAF/MAP kinase cascade","Leishmania parasite growth and survival","PTK6 promot
es HIF1A stabilization","Toll Like Receptor 4 (TLR4) Cascade","APC/C-mediated degradation of cell cycle proteins","Sema4D in semaphorin signaling","Mitotic Anaphase","Biosynthesis of maresins","Biosyn
thesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Peptide ligand-binding receptors","Visual phototransduction","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PES
T Domain Mutants","Calmodulin induced events","RAS processing","Anti-inflammatory response favouring Leishmania parasite infection","MyD88-independent TLR4 cascade","Activation of APC/C and APC/C:Cdc2
0 mediated degradation of mitotic proteins","Sema4D induced cell migration and growth-cone collapse","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-deri
ved protectins and resolvins","MAP kinase activation","Chemokine receptors bind chemokines","The phototransduction cascade","Regulation of TP53 Activity through Phosphorylation","Regulation of TP53 Ex
pression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","TRIF(TICAM1)-mediated TLR4 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear
 Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degradation","IKK complex
 recruitment mediated by RIP1","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradatio
n of Cyclin A"}

> <broad_targets>
{PKIA,PKN2,PRKACA,PRKCE,ROCK1,ROCK2}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{2763,NCGC00092276-05,NCGC0009227605,NCGC00092276-06,NCGC0009227606,y-27632,y27632,146986-50-7,146986507,"Y-27632 dihydrochloride","Y27632 dihydrochloride",Y27632,"Y 27632",UNII-0X370ROP6H,UNII0X370RO
P6H,"cyclohexanecarboxamide, 4-((1R)-1-aminoethyl)-N-4-pyridinyl-, trans-","cyclohexanecarboxamide, 4((1R)1aminoethyl)N4pyridinyl, trans",4-((1R)-1-aminoethyl)-N-(pyridin-4-yl)cyclohexane-1-carboxamid
e,4((1R)1aminoethyl)N(pyridin4yl)cyclohexane1carboxamide,Y-27632}

> <pdid>
PD004560

> <targets>
{Autophagy,ROCK,p160ROCK,PRK2}

> <classes>
{}

> <pubchem_cids>
{448042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    4.0238    1.0365    0.0000 N   0  0
    4.9055    2.2500    0.0000 C   0  0
    6.3963    2.4061    0.0000 C   0  0
    7.0063    3.7764    0.0000 C   0  0
    6.1247    4.9899    0.0000 C   0  0
    4.6329    4.8331    0.0000 C   0  0
    4.0238    3.4636    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19854

> <plate>
PLATE 011

> <well>
F18

> <supplier_cmpd_name>
Evodiamine

> <ctcr_id>
5277

> <supplier_cmpd_id>
T2868

> <smiles>
CN1C2N(CCc3c2[nH]c4ccccc34)C(=O)c5ccccc15

> <pd_targets>
{BCHE,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Phospholipid metabolism","Stimuli-sensing channels","Glycerophospholipid biosynthesis","TRP channels","Synthe
sis of PC"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"ATPase inhibitor","TRPV agonist"}

> <synonyms>
{Isoevodiamine,(+/-)-Evodiamine,(+/)Evodiamine,5956-87-6,5956876,CHEMBL81925,518-18-3,518183,LSM-6483,LSM6483,PubChem18244,"Evodiamine, Evodia rutaecarpa",Evodiamine;,MFCD06407824,(??)-Evodiamine,(??)
Evodiamine,"Evodiamine (Isoevodiamine)",SureCN682158,AC1L9C8E,Oprea1_236793,Oprea1236793,Oprea1-236793,"Oprea1 236793",SCHEMBL139349,CHEBI,T2868,S2382,Evodiamine}

> <pdid>
PD003598

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{151289}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.0987   -1.2614    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 S   0  0
   -3.8974    0.7504    0.0000 O   0  0
   -2.5987    0.0002    0.0000 O   0  0
   -5.1981   -1.4992    0.0000 N   0  0
   -5.1012   -3.0033    0.0000 C   0  0
   -6.2014   -4.0229    0.0000 C   0  0
   -7.6846   -3.7984    0.0000 C   0  0
   -8.4337   -2.4989    0.0000 N   0  0
   -7.8848   -1.1029    0.0000 C   0  0
   -6.4512   -0.6617    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19855

> <plate>
PLATE 011

> <well>
F19

> <supplier_cmpd_name>
Hydroxyfasudil Hydrochloride

> <ctcr_id>
1032

> <supplier_cmpd_id>
T4276

> <smiles>
Cl.Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3

> <pd_targets>
{ALDH1A1,KCNH2,PRKACA,ROCK1,HPGD,ROCK2,PRKACB,PRKACG,CCL2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Oxidoreductase,"Voltage-gated ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Potassium channels","Protein Kinase","Cysteine protease","Pe
ptide receptor (family A GPCR)","Voltage-gated potassium channel","AGC protein kinase group","Cysteine protease CA clan","Chemokine receptor","AGC protein kinase PKA family","AGC protein kinase DMPK f
amily","Cysteine protease C1A family","CC chemokine receptor","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Prostaglandin synthases","Voltage-gated
 potassium channels","Protein kinase A (PKA) family","DMPK family","Rho kinase"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Cell Cycle","Developmental Biology","Signal Transduction","Biological oxidations","Cardiac conduction",Mitotic,"Nervous system development","Metabolism of lipids","Si
gnaling by GPCR","Phase I - Functionalization of compounds","Phase 3 - rapid repolarisation","Mitotic G2-G2/M phases","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR 
ligand binding","Ethanol oxidation","G2/M Transition","Semaphorin interactions","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Centrosome maturation","Sema4D in semaphorin 
signaling","Biosynthesis of D-series resolvins","Peptide ligand-binding receptors","Loss of proteins required for interphase microtubule organization from the centrosome","Sema4D induced cell migratio
n and growth-cone collapse","Chemokine receptors bind chemokines","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hydroxyfasudil Hydrochloride",155558-32-0,155558320,"HA 1100 hydrochloride","Hydroxyfasudil HCl","Hydroxyfasudil (hydrochloride)","1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine Hydrochloride","
1(1Hydroxy5isoquinolinesulfonyl)homopiperazine Hydrochloride","HA-1100 hydrochloride;HA 1100 hydrochlorid","HA1100 hydrochloride;HA 1100 hydrochlorid",2415}

> <pdid>
PD005885

> <targets>
{ROCK}

> <classes>
{}

> <pubchem_cids>
{11371328}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  3  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
    2.5981    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
 10  9  1  1
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
  6 18  1  6
  1 19  1  6
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19856

> <plate>
PLATE 011

> <well>
F20

> <supplier_cmpd_name>
Oxysophocarpine

> <ctcr_id>
12773

> <supplier_cmpd_id>
T2786

> <smiles>
[N@+]12(CCC[C@@H]3[C@@H]4N(C[C@@H]([C@H]13)CCC2)C(=O)C=CC4)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC238809354,T2786,Oxysophocarpine}

> <pdid>
PD056394

> <targets>
{PGE2,Others}

> <classes>
{GPCR/G Protein,Others}

> <pubchem_cids>
{124708540}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    7.6834   -2.2565    0.0000 Cl  0  0
   -9.1108   -5.1959    0.0000 C   0  0
   -7.8154   -5.9522    0.0000 C   0  0
   -6.5115   -5.2090    0.0000 N   0  0
   -6.5007   -3.7082    0.0000 C   0  0
   -5.1967   -2.9668    0.0000 C   0  0
   -5.2155   -5.9657    0.0000 C   0  0
   -3.9116   -5.2225    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -1.3117   -5.2360    0.0000 C   0  0
   -1.3039   -3.7360    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 23  1  0
 30 31  2  0
 31 20  1  0
 18 32  2  0
 32 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19857

> <plate>
PLATE 011

> <well>
F21

> <supplier_cmpd_name>
NSC 23766 trihydrochloride

> <ctcr_id>
945

> <supplier_cmpd_id>
T6342

> <smiles>
Cl.CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1

> <pd_targets>
{RAC1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Neuronal System","Nervous system development","Transmission across Chemical Synapses","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Semap
horin interactions","Activation of NMDA receptors and postsynaptic events","Sema4D in semaphorin signaling","Post NMDA receptor activation events","Sema4D mediated inhibition of cell attachment and mi
gration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"Ras GTPase inhibitor"}

> <synonyms>
{"Nsc 23766",NSC23766,cc-673,cc673,MLS006011178,CHEMBL3113208,AKOS032947889,SMR004702947,T6342,"NSC 23766 trihydrochloride"}

> <pdid>
PD003592

> <targets>
{RAC1}

> <classes>
{}

> <pubchem_cids>
{54603599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  0
 19  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19858

> <plate>
PLATE 011

> <well>
F22

> <supplier_cmpd_name>
Pranoprofen

> <ctcr_id>
4475

> <supplier_cmpd_id>
T0159

> <smiles>
CC(C(O)=O)c1ccc2Oc3ncccc3Cc2c1

> <pd_targets>
{PTGS1,ABCC4}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"ABCC subfamily"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of lipids","Platelet activation","signaling and aggregation","Fatty acid metabolism","Response to elevated platelet cytosolic Ca2+","Arachidonic acid metabolism","Pl
atelet degranulation","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{pranoprofen,52549-17-4,52549174,Niflan,"2-(5H-chromeno(2,3-b)pyridin-7-yl)propanoic acid","2(5Hchromeno(2,3b)pyridin7yl)propanoic acid",Y-8004,Y8004,"2-(5H-(1)Benzopyrano(2,3-b)pyridin-7-yl)propionic
 acid","2(5H(1)Benzopyrano(2,3b)pyridin7yl)propionic acid",CHEMBL367463,pyranoprofen,"(2S)-2-(5H-chromeno(2,3-b)pyridin-7-yl)propanoic acid","(2S)2(5Hchromeno(2,3b)pyridin7yl)propanoic acid",NCGC00167
980-01,NCGC0016798001,T0159,Prestw-1318,Pranoprofen}

> <pdid>
PD001687

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4888}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19859

> <plate>
PLATE 011

> <well>
G3

> <supplier_cmpd_name>
Propylthiouracil

> <ctcr_id>
2404

> <supplier_cmpd_id>
T1309

> <smiles>
CCCC1=CC(=O)NC(=S)N1

> <pd_targets>
{TSHR,FFP,TPO,MPO,ALD,TAS2R38,DIO1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Thyroid hormone turnover","1.-.-.- Oxidoreductases","Glycoprotein hormone receptors","Orphan and other 7TM receptors","Taste 2 receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Infectious disease","Metabolism of amino acids and derivatives","Innate Immune System","Signaling by GPCR","Leishmania infection","Metabolism
 of amine-derived hormones","ROS and RNS production in phagocytes","GPCR downstream signalling","Leishmania parasite growth and survival","Thyroxine biosynthesis","Events associated with phagocytolyti
c activity of PMN cells","G alpha (i) signalling events","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of thyroid hormone activity","ADORA2B mediated anti-inflammato
ry cytokines production"}

> <broad_targets>
{DIO1,TPO}

> <broad_moa>
{"thyroid peroxidase inhibitor"}

> <synonyms>
{RESTW49,"CCRIS 544","HSDB 3390","Propylthiouracil (TN)",SR-05000001706,SR05000001706,propylthiouracil,51-52-5,51525,6-Propyl-2-thiouracil,6Propyl2thiouracil,Propacil,Procasil,Prothiurone,Prothyran,2-
Mercapto-6-propylpyrimidin-4-ol,2Mercapto6propylpyrimidin4ol,Propycil,Prothiucil,Protiural,Thiuragyl,Prothycil,Propyl-Thi,PropylThi,T1309,SAM002554926,1500515,Prestw-494,Propylthiouracil,CPD000058275,
PROPYLTHIOURACIL}

> <pdid>
PD001776

> <targets>
{}

> <classes>
{antihyperthyroid}

> <pubchem_cids>
{657298}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    5.1882   -2.8404    0.0000 C   0  0
    5.9000   -1.5200    0.0000 C   0  0
    5.1000   -0.2500    0.0000 C   0  0
    5.8300    1.0000    0.0000 C   0  0
    7.3100    1.0000    0.0000 C   0  0
    8.0100    2.2900    0.0000 C   0  0
    9.4400    2.3100    0.0000 C   0  0  1  0  0  0
   10.2100    1.0700    0.0000 C   0  0  1  0  0  0
   11.6900    1.1100    0.0000 C   0  0
   12.4700   -0.1800    0.0000 C   0  0
   11.7600   -1.4300    0.0000 C   0  0
   10.2700   -1.4300    0.0000 C   0  0
    9.4900   -0.1900    0.0000 C   0  0  2  0  0  0
    8.6700    0.8800    0.0000 C   0  0
    8.6000    3.5700    0.0000 C   0  0
   10.1300    3.5700    0.0000 N   0  0
   11.4354    4.3088    0.0000 C   0  0
    8.1200   -0.2300    0.0000 C   0  0
    7.3700   -1.4900    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  0
 18 23  1  0
 23 10  1  0
 23 24  2  0
 24  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19860

> <plate>
PLATE 011

> <well>
G4

> <supplier_cmpd_name>
Dimemorfan phosphate

> <ctcr_id>
12774

> <supplier_cmpd_id>
T5027

> <smiles>
O=P(O)(O)O.Cc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dimemorfan phosphate",UNII-S203Y5Y1QP,UNIIS203Y5Y1QP,36304-84-4,36304844,S203Y5Y1QP,"Dimemorfan (phosphate)",Astomin,Gentus,"AT-17 phosphate","AT17 phosphate","EINECS 252-958-6","EINECS 2529586","d-
3-Methyl-N-methylmorphinan phosphate","d3MethylNmethylmorphinan phosphate",NCGC00182065-02,NCGC0018206502,"Dimemorfan phosphate (JAN)",DSSTox_C,DSSToxC,DSSTox-C,"DSSTox C",T5027,"Dimemorfan phosphate"
}

> <pdid>

> <targets>
{¦Ò1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{198165}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19861

> <plate>
PLATE 011

> <well>
G5

> <supplier_cmpd_name>
Methimazole

> <ctcr_id>
4449

> <supplier_cmpd_id>
T0840

> <smiles>
CN1C=CNC1=S

> <pd_targets>
{ALDH1A1,DBH,KMT2A,MEN1,LPO,LMNA,FFP,RORC,TPO}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Oxidoreductase,Reader,Transferase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","Nuclear hormone receptors","Thyroid hormone turnover","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Gene expression (Transcription)","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System",Mitotic,"RNA Polymerase II Transcr
iption","Phase I - Functionalization of compounds","Metabolism of amine-derived hormones","ROS and RNS production in phagocytes","M Phase","Generic Transcription Pathway","Ethanol oxidation","Catechol
amine biosynthesis","Events associated with phagocytolytic activity of PMN cells","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Thyroxine biosynthesis","Mitotic Anaphase","RU
NX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{"2-Mercapto-1-methylimidazole, 98","2Mercapto1methylimidazole, 98",methimazole,60-56-0,60560,thiamazole,Tapazole,2-Mercapto-1-methylimidazole,2Mercapto1methylimidazole,Methimazol,1-Methylimidazole-2-
thiol,1Methylimidazole2thiol,Mercazole,Mercazolyl,Metazolo,Thymidazol,Thymidazole,Mercaptazole,Merkazolil,Metothyrin,Met,T0840,SAM002548951,1500396,Prestw-786,Methimazole,CPD000058376,METHIMAZOLE}

> <pdid>
PD000229

> <targets>
{Others}

> <classes>
{antihyperthyroid,Others}

> <pubchem_cids>
{1349907}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -5.1852   -3.0098    0.0000 C   0  0  2  0  0  0
   -6.4828   -3.7624    0.0000 O   0  0
   -6.4800   -5.2624    0.0000 C   0  0  2  0  0  0
   -7.7799   -6.0126    0.0000 S   0  0
   -9.0793   -5.2631    0.0000 C   0  0
   -5.1795   -6.0099    0.0000 C   0  0  1  0  0  0
   -5.1767   -7.5099    0.0000 O   0  0
   -3.8819   -5.2575    0.0000 C   0  0  2  0  0  0
   -2.5815   -6.0051    0.0000 O   0  0
   -3.8847   -3.7575    0.0000 C   0  0  1  0  0  0
   -2.5871   -3.0051    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  6
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19862

> <plate>
PLATE 011

> <well>
G6

> <supplier_cmpd_name>
Sotagliflozin

> <ctcr_id>
8195

> <supplier_cmpd_id>
T3547

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A1,SLC5A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Defective SLC5A2 causes renal glucosuria (GLY
S1)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Sotagliflozin,1018899-04-1,1018899041,LX-4211,LX4211,UNII-6B4ZBS263Y,UNII6B4ZBS263Y,LP-802034,LP802034,6B4ZBS263Y,MFCD22493506,"Sotagliflozin (LX4211)","Sotagliflozin (USAN:INN)",Zynquista,"LX 4211",
Tube103,"LP 802034","Sotagliflozin (USAN/INN)",C21H25ClO5S,"Sotagliflozin (LX-4211)",T3547,S8103}

> <pdid>
PD016991

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{24831714}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6401    0.8578    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19863

> <plate>
PLATE 011

> <well>
G7

> <supplier_cmpd_name>
Carbimazole

> <ctcr_id>
5111

> <supplier_cmpd_id>
T0952

> <smiles>
CCOC(=O)N1C=CN(C)C1=S

> <pd_targets>
{LPO,CYP1A2,LMNA,TPO}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Thyroid hormone turnover","CYP1 family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Biological oxidations",Mitotic,"Metabolism of amino acids and derivatives","ROS and RNS production in phagocytes","Phase I - Functional
ization of compounds","M Phase","Metabolism of amine-derived hormones","Events associated with phagocytolytic activity of PMN cells","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Thyroxine biosynthesis",Xenobiotics,"Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{Carbimazole,22232-54-8,22232548,Carbimazol,Neomercazole,Carbethoxymethimazole,Carbinazole,Neo-Thyreostat,NeoThyreostat,Basolest,Thyrostat,Carbimazolum,TYRAZOL,"Carbimazolum (INN-Latin)","Carbimazolum
 (INNLatin)","Ethyl 3-methyl-2-thioimidazoline-1-carboxylate","Ethyl 3methyl2thioimidazoline1carboxylate","Carbimazol (INN-S","Carbimazol (INNS",T0952,1505323,Prestw-439,CARBIMAZOLE}

> <pdid>
PD000939

> <targets>
{}

> <classes>
{antithyroid}

> <pubchem_cids>
{31072}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -5.1852   -3.0098    0.0000 C   0  0  2  0  0  0
   -6.4828   -3.7624    0.0000 O   0  0
   -6.4800   -5.2624    0.0000 C   0  0  2  0  0  0
   -7.7799   -6.0126    0.0000 C   0  0
   -9.0793   -5.2631    0.0000 O   0  0
   -5.1795   -6.0099    0.0000 C   0  0  1  0  0  0
   -5.1767   -7.5099    0.0000 O   0  0
   -3.8819   -5.2575    0.0000 C   0  0  2  0  0  0
   -2.5815   -6.0051    0.0000 O   0  0
   -3.8847   -3.7575    0.0000 C   0  0  1  0  0  0
   -2.5871   -3.0051    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  6
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19864

> <plate>
PLATE 011

> <well>
G8

> <supplier_cmpd_name>
Dapagliflozin

> <ctcr_id>
7142

> <supplier_cmpd_id>
T2389

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A2,SLC5A1,SLC5A11,SLC5A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","SLC transporter disorders","Transport of bile salts and organic acids","metal 
ions and amine compounds","Cellular hexose transport","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Inositol transporte
rs"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Dapagliflozin,461432-26-8,461432268,BMS-512148,BMS512148,Forxiga,Farxiga,"BMS 512148",UNII-1ULL0QJ8UC,UNII1ULL0QJ8UC,"(1S)-1,5-Anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-D-glucitol","(1S
)1,5Anhydro1C(4chloro3((4ethoxyphenyl)methyl)phenyl)Dglucitol",1ULL0QJ8UC,CHEMBL429910,CHEBI:85078,"Dapagliflozin (USAN:INN)",T4460,T2389,S1548,"Dapagliflozin ((2S)-1,2-propanediol, hydrate)"}

> <pdid>
PD000129

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{9887712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
  2 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19865

> <plate>
PLATE 011

> <well>
G9

> <supplier_cmpd_name>
Lyothyronine

> <ctcr_id>
1088

> <supplier_cmpd_id>
T1653

> <smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{THRA,CYP2D6,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TSHR,THRB,LMNA,LEF,HIF1A,USP2,TGR,ALDH1A1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,G
ABRP,GABRQ,NPSR1,ABCB11,PCNA,KMT2A,MEN1,MAPT,ALOX12,POLB,BLM,MCL1,RORC,HPGD,L3MBTL1,AMPC,SLCO1A4,SLCO1C1,ADORA1,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Ligand-gated
 ion channel","Family A G protein-coupled receptor",Protease,Oxidoreductase,"Primary active transporter",Reader,Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochro
me P450 family 2","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Metallo protease","Cysteine protease","GABA-A receptor","ATP-binding cassette",Bromodomain,"Methyl-lysine/arginine
 binding protein","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 2D","NMDA receptor","Glycohormon
e receptor","Metallo protease MAE clan","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","MBT domain","SLC21/SLCO fa
mily of organic anion transporting polypeptides","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2D6","Nuclear hormone receptor subf
amily 1 group A member 2","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","A
denosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter famil
y","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormone r
eceptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","ABCB subfamily",Lipoxygenases,"1F. Retinoic acid-related orphans","Prostaglandin synthases","SLCO family of organic anion transportin
g polypeptides","Adenosine receptors","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,Disease,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System","DNA Repair","Immune System","Transport of small 
molecules","Signal Transduction","Post-translational protein modification","Biological oxidations","Infectious disease",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcription","Metabo
lism of lipids","Chromosome Maintenance","Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-mediated transmembra
ne transport","Signaling by GPCR",SUMOylation,"Phase I - Functionalization of compounds","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Gener
ic Transcription Pathway","Metabolism of steroids","Telomere Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)",
"Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Signaling by Interleukins","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","SUMO E3 ligases SUMOyl
ate target proteins","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Oxygen-dependent
 proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Ethanol oxidation","Bile acid and bile salt metabolism","Extension of Telomeres","Activation of NMDA rec
eptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Interleukin-4 and Interleukin-13 signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Transport of organic anions","Class A/1 (Rhodopsin-like r
eceptors)","SUMOylation of intracellular receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of TP53 Activity","Synthesis of bile
 acids and bile salts","Telomere C-strand (Lagging Strand) Synthesis","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","HDR through
 Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Nucleotide-like (purinergic) receptors","CYP2E1 reactions","ADORA2B mediated
 anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Proc
essive synthesis on the C-strand of the telomere","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 A
ctivity through Methylation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Removal of the Flap Intermediate from the C-strand","Presynapt
ic phase of homologous DNA pairing and strand exchange","Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Detrothyronine,"3,5,3'-Triiodo-D-thyronine","3,5,3'TriiodoDthyronine",DT-3,DT3,CHEMBL557,UNII-46XII7C16X,UNII46XII7C16X,46XII7C16X,"(2R)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propan
oic acid","(2R)2amino3(4(4hydroxy3iodophenoxy)3,5diiodophenyl)propanoic acid",Detrothyronin,(+)-Triiodothyronine,(+)Triiodothyronine,5714-08-9,5714089,Dextro-3:5:3'-triiodothyronine,Dextro3:5:3'triiod
othyronine,De,T1653,1500778,Lyothyronine,LIOTHYRONINE}

> <pdid>
PD001582

> <targets>
{}

> <classes>
{"thyroid hormone blocker"}

> <pubchem_cids>
{71212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6159    7.4949    0.0000 O   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0105    6.0017    0.0000 C   0  0
    0.0131    7.5017    0.0000 O   0  0
   -1.2908    5.2540    0.0000 C   0  0
   -2.5895    6.0062    0.0000 C   0  0
   -3.8908    5.2585    0.0000 C   0  0
   -5.1899    6.0085    0.0000 C   0  0
   -6.4890    5.2585    0.0000 C   0  0
   -6.4890    3.7585    0.0000 C   0  0
   -7.7881    3.0085    0.0000 O   0  0
   -5.1900    3.0085    0.0000 C   0  0
   -3.8909    3.7584    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19866

> <plate>
PLATE 011

> <well>
G10

> <supplier_cmpd_name>
Phlorizin

> <ctcr_id>
7796

> <supplier_cmpd_id>
T2922

> <smiles>
OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)C(O)C(O)C1O

> <pd_targets>
{SLC5A1,SLC28A2,HPGD,SLC5A2,EPHX2,SLC5A11,PNLIP,PPO2,SLC5A4,SLC28A3,SLC5A3}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,Hydrolase,Oxidoreductase,"SLC superfamily of solute carriers","Serine protease","SLC05 family of sodium-dependent glucose transporters","SLC2
8 and SLC29 families of nucleoside transporters","Serine protease SC clan","SLC28 Na+-coupled nucleoside transport family","Serine protease S33 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Eicosanoid turnover",Hydrolases,"SLC5 family of sodium-dependent glucose transporters","SLC28 and SLC29 families of nucleoside transporters"
,"Prostaglandin synthases","Hexose transporter family","SLC28 family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Metabolism of lipids","Metabolism of vitamins and cofactors","SLC t
ransporter disorders","Transport of vitamins",nucleosides,"and related molecules","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions an
d amine compounds","Metabolism of fat-soluble vitamins","Cellular hexose transport","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Transport of nucleosides and free purine
 and pyrimidine bases across the plasma membrane","Biosynthesis of DHA-derived SPMs","Defective SLC5A2 causes renal glucosuria (GLYS1)","Inositol transporters","Retinoid metabolism and transport","Bio
synthesis of D-series resolvins","Biosynthesis of maresins"}

> <broad_targets>
{SLC5A1,SLC5A11,SLC5A2,SLC5A3}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{CHEMBL4303464,ZINC13521023,SW219344-1,SW2193441,S2343,Phlorizin}

> <pdid>
PD002007

> <targets>
{Na+/K+ ATPase,SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{25791508}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 I   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19867

> <plate>
PLATE 011

> <well>
G11

> <supplier_cmpd_name>
L-Thyroxine

> <ctcr_id>
1496

> <supplier_cmpd_id>
T0864

> <smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{LMNA,THRB,KMT2A,MEN1,TTR,MDH2,NR1I2,NR1H4,SLCO4C1,UGT1A1,THRA,CYP1A2,HSD17B10,ALD,CYP2C9,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLCO1C1,MAPT,ALOX15,CYP3A4,ALDH1A1,USP2,MIF}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Epigenetic regulator","Secreted protein",Enzyme,Transporter,"Nuclear receptor",Reader,Oxidoreductase,"Electrochemical transporter",Transferase,"Nuclear
 hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor 
subfamily 1 group H","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuc
lear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group A member 1","Ion channel","Cytochrome P450","Ligand-gated ion channel","Cytochrome P450 family 1","Cytoc
hrome P450 family 2","Ionotropic glutamate receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2C","NMDA receptor","Cytochrome P450 1A1","Cytochrome P450 2C9","Other cytosolic protein",Prote
ase,Isomerase,"Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,Enzymes,"Nuclear hormone receptors",Transthyretin,"SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","1A. Thyroid hormone recepto
rs","1I. Vitamin D receptor-like receptors","1H. Liver X receptor-like receptors","SLCO family of organic anion transporting polypeptides","Cytochrome P450","CYP1 family","CYP2 family: drug metabolisi
ng subset","Eicosanoid turnover","Peptidases and proteinases",Lipoxygenases,"CYP3 family","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules",Disease,Mitotic,"Post-translational protein modification","Signaling by GPCR","Metabolism of carb
ohydrates","Metabolism of lipids","SLC-mediated transmembrane transport","Diseases of metabolism","M Phase",SUMOylation,"GPCR downstream signalling","Glucose metabolism","Metabolism of steroids","Tran
sport of vitamins",nucleosides,"and related molecules","Metabolic disorders of biological oxidation enzymes","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","G alpha (i) s
ignalling events",Gluconeogenesis,"Bile acid and bile salt metabolism","Transport of organic anions","Defective UGT1A1 causes hyperbilirubinemia","Mitotic Anaphase","SUMOylation of intracellular recep
tors","Visual phototransduction","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile 
salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Branc
hed-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Neuronal System","Gen
e expression (Transcription)","Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Neurotransmitter receptors and postsynapt
ic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Activation of NMDA receptors and postsynaptic events","
Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Post NMDA receptor activation events","
Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Regulation of TP53 Activity","Interleukin-12 signaling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP5
3 Degradation"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{"L-thyroxine zwitterion","Lthyroxine zwitterion",CHEBI:58448,BDBM408980,"US10377729, T4",L-thyroxine,Lthyroxine,levothyroxine,51-48-9,51489,thyroxine,thyroxin,Tetraiodothyronine,Thyrax,"3,3',5,5'-Tet
raiodo-L-thyronine","3,3',5,5'TetraiodoLthyronine",synthroid,Thyratabs,Thyreoideum,Thyroxinal,"Thyroxine iodine",Le,T0864,SAM002264651,1500774,Prestw-403,L-Thyroxine,CPD000059176,LEVOTHYROXINE,"Thyrox
ine (L)"}

> <pdid>
PD001584

> <targets>
{}

> <classes>
{antihypercholesterimic,thyromimetic}

> <pubchem_cids>
{25201348,5819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1923   -1.5047    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19868

> <plate>
PLATE 011

> <well>
G12

> <supplier_cmpd_name>
Phloretin

> <ctcr_id>
5008

> <supplier_cmpd_id>
T2924

> <smiles>
Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1

> <pd_targets>
{KMT2A,MEN1,MAPT,SLC23A1,HPGD,CYP2D6,CYP2C9,CYP2C19,PMP22,FFP,LEF,POLB,SLC5A1,HSD17B10,RECQL,TSHR,ALDH1A1,CYP3A4,MAPK1,LMNA,NS1,ATM,CYP1A2,STK33,PNLIP,THRB,KDM4E,ESR1,RORC,GAA,SLC16A7,SLC2A1,NFKB1,NFK
B2,RELA,SLC16A1,SLC16A3,SLC28A3,SLC5A2,CLCN3,AQP9}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Ion channel",Reader,"Cytochrome P450",Tr
ansferase,Protease,"Electrochemical transporter",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Hydrolase,"Nuclear receptor",Eraser,"Other ion channel",Bromodomain,"Cytochrome P450 family
 2","Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Nuclear hormone receptor subfamil
y 1","Lysine demethylase","Nuclear hormone receptor subfamily 3","Chloride channel","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease MAE clan","SLC05 family of sodium-dependen
t glucose transporters","Glycohormone receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Atypical protein kinase group","Cytochrome P450 family 1A","CAMK protein kinase group","Nuclear
 hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","SLC16 family of monocarboxylate transp
orters","SLC02 family of hexose and sugar alcohol transporters","SLC28 and SLC29 families of nucleoside transporters","ClC chloride channel","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P45
0 2C19","Metallo protease M34 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Atypical protein kinase PIKK family","Cytochrome P450 1A1","CAMK protein kinase unique family","Nuclear h
ormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 1 group F member 3","SLC28 Na+-coupled nucleoside transport fa
mily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7
.x.x)",Hydrolases,"Nuclear hormone receptors","3.2.1.- Glycosidases","Other ion channels","SLC23 family of ascorbic acid transporters","2.1.1.43 Histone methyltransferases (HMTs)","Prostaglandin synth
ases","CYP2 family: drug metabolising subset","SLC5 family of sodium-dependent glucose transporters","Glycoprotein hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atyp
ical,"CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","Steroid hormone receptors","1F. Retinoic acid-related orphans"
,"SLC2 family of hexose and sugar alcohol transporters","SLC16 family of monocarboxylate transporters","SLC28 and SLC29 families of nucleoside transporters","Chloride channels",Aquaporins,"Hexose tran
sporter family","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CAMK-unique family","3A. Estrogen receptors","Class I transporters","
SLC28 family","ClC family","ERK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Gene expression (Transcription)","Developmental Biology",Disease,"DNA Repair","Immune System","Cell Cycle","Metabolism of proteins","Transport of small molecules","Trans
mission across Chemical Synapses","Metabolism of vitamins and cofactors","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Nervous system development","Infectious disea
se","Base Excision Repair","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Post-translational protein mod
ification","Diseases of metabolism","The citric acid (TCA) cycle and respiratory electron transport","SLC-mediated transmembrane transport","Ion channel transport","Aquaporin-mediated transport","Neur
otransmitter receptors and postsynaptic signal transmission","Metabolism of water-soluble vitamins and cofactors","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (S
PMs)","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","SLC 
transporter disorders","Branched-chain amino acid catabolism","Leishmania infection","Toll-like Receptor Cascades","M Phase","G1/S DNA Damage Checkpoints","Metabolism of fat-soluble vitamins",SUMOylat
ion,"Diseases of carbohydrate metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Transport of vitamins",nucleosides,"and related molecules","Stimuli-sensing channels","Passive transport by
 Aquaporins","Activation of NMDA receptors and postsynaptic events","Vitamin C (ascorbate) metabolism","Transcriptional regulation by RUNX1","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC5A1 causes congenital glucose/galactose mala
bsorption (GGM)","Leishmania parasite growth and survival","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Retino
id metabolism and transport","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Glycogen storage diseases","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS
1)","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Pyruvate metabolism","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Defe
ctive SLC5A2 causes renal glucosuria (GLYS1)","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of D-series r
esolvins",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","MyD88 cascade initiated on plasm
a membrane","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","RUNX3 Regulates Immune Respon
se and Cell Migration","Glycogen storage disease type II (GAA)","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of 
maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events me
diated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AQP9,CLCN3,SLC23A1}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{60-82-2,60822,Dihydronaringenin,Phloretol,"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one","3(4Hydroxyphenyl)1(2,4,6trihydroxyphenyl)propan1one","3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyph
enyl)-1-propanone","3(4Hydroxyphenyl)1(2,4,6trihydroxyphenyl)1propanone",MFCD00002288,"1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-","1Propanone, 3(4hydroxyphenyl)1(2,4,6trihydroxyphen
yl)",T2924,P7912,300554,Phloretin,PHLORETIN,phloretin}

> <pdid>
PD002003

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 Cl  0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -3.9220    8.2429    0.0000 O   0  0
   -6.5200    8.2297    0.0000 N   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -9.1181    8.2166    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 N   0  0
   -9.1036    5.2162    0.0000 C   0  0
  -10.3989    4.4597    0.0000 N   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 19  1  0
 25 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19869

> <plate>
PLATE 011

> <well>
G13

> <supplier_cmpd_name>
MGL3196

> <ctcr_id>
12775

> <supplier_cmpd_id>
T3595

> <smiles>
CC(C)c1cc(n[nH]c1=O)Oc1c(cc(cc1Cl)n1c(=O)[nH]c(=O)c(n1)C#N)Cl

> <pd_targets>
{THRB,THRA,CYP2C9}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 fa
mily 2C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Post-translational protein modification","Biological oxidations",SUMOylation,"Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins
","Cytochrome P450 - arranged by substrate type","SUMOylation of intracellular receptors",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MGL-3196,MGL3196,Resmetirom,920509-32-6,920509326,VIA-3196,VIA3196,UNII-RE0V0T1ES0,UNIIRE0V0T1ES0,"MGL 3196",RE0V0T1ES0,CHEMBL3261331,"Resmetirom (USAN)","Resmetirom (USAN/INN)","Resmetirom (MGL-3196
)","Resmetirom (MGL3196)",C17H12Cl2N6O4,SCHEMBL2927241,HMS3746A03,AMY16881,BCP24624,EX-A2477,EXA2477,2544AH,BDBM,T3595}

> <pdid>
PD058367

> <targets>
{THR-¦Â,Thyroid Hormone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{15981237}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.0988    2.6109    0.0000 C   0  0
   -7.3442    3.9073    0.0000 C   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -5.0894    5.1991    0.0000 C   0  0  1  0  0  0
   -5.8327    6.5021    0.0000 C   0  0  1  0  0  0
   -5.0762    7.7973    0.0000 C   0  0  2  0  0  0
   -3.5762    7.7897    0.0000 C   0  0  1  0  0  0
   -2.8328    6.4869    0.0000 C   0  0  2  0  0  0
   -3.5893    5.1917    0.0000 O   0  0
   -1.3319    6.4824    0.0000 C   0  0
   -0.5772    7.7787    0.0000 O   0  0
   -2.8196    9.0849    0.0000 O   0  0
   -5.8196    9.1001    0.0000 O   0  0
   -7.3327    6.5097    0.0000 O   0  0
   -8.1078    0.0128    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 23 24  1  0
 20 25  1  6
 19 26  1  1
 18 27  1  6
 12 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19870

> <plate>
PLATE 011

> <well>
G14

> <supplier_cmpd_name>
Ipragliflozin

> <ctcr_id>
11123

> <supplier_cmpd_id>
T2385

> <smiles>
c1ccc2c(c1)cc(s2)Cc1c(ccc(c1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)F

> <pd_targets>
{SLC5A1,SLC5A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Defective SLC5A2 causes renal glucosuria (GLY
S1)"}

> <broad_targets>
{SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Ipragliflozin,761423-87-4,761423874,suglat,ASP1941,ASP-1941,UNII-3N2N8OOR7X,UNII3N2N8OOR7X,"Ipragliflozin (ASP1941)","Ipragliflozin (INN)",3N2N8OOR7X,CHEMBL2018096,"ASP 1941",ipragliflozin-L-proline,
ipragliflozinLproline,Tube104,SCHEMBL337645,C21H21FO5S,GTPL9394,CHEBI:134724,AMY38779,EX-,EX,T2385}

> <pdid>
PD056035

> <targets>
{SGLT2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{10453870}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
    7.6943   -1.1285    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19871

> <plate>
PLATE 011

> <well>
G15

> <supplier_cmpd_name>
Liothyronine sodium

> <ctcr_id>
7331

> <supplier_cmpd_id>
T1669

> <smiles>
[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LIOTHYRONINE SODIUM",55-06-1,55061,Cytomel,Triostat,"3,3',5-Triiodo-L-thyronine sodium salt","3,3',5TriiodoLthyronine sodium salt",Tertroxin,"Liothyronin sodium","Triiodothyronine sodium","Liothyron
ine sodium salt","L-Triiodothyronine sodium salt","LTriiodothyronine sodium salt","3,3',5-Triiodo-L-thyronine sodium","3,3',5TriiodoLthyronine sodium",3,3',5-,5,S4217,"Liothyronine Sodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{24812736,23666110}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 S   0  0
   -5.1527   -4.0728    0.0000 C   0  0
   -6.1232   -5.2100    0.0000 C   0  0
   -7.5980   -4.9363    0.0000 C   0  0
   -8.0984   -3.5222    0.0000 C   0  0
   -9.5732   -3.2485    0.0000 F   0  0
   -7.1239   -2.3818    0.0000 C   0  0
   -5.6491   -2.6555    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7588    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 O   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19872

> <plate>
PLATE 011

> <well>
G16

> <supplier_cmpd_name>
Canagliflozin

> <ctcr_id>
4250

> <supplier_cmpd_id>
T1782

> <smiles>
Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)C4OC(CO)C(O)C(O)C4O

> <pd_targets>
{SLC5A2,SLC5A1,PROTEASE}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,"SLC superfamily of solute carriers","Cysteine protease","SLC05 family of sodium-dependent glucose transporters","Cysteine protease PAC clan"
,"Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (G
GM)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{1589590-87-3,1589590873,SCHEMBL18050907,HMS3656J04,HMS3866N13,"Canagliflozin alpha-Isomer Impurity","Canagliflozin alphaIsomer Impurity",1997338-61-0,1997338610,BCP02520,BCP33538,AKOS026750208,"Canag
liflozin (c) paragraph sign Isomer","Canagliflozin Impurity 34;Canagliflozin alpha-Isomer Impurity","Canagliflozin Impurity 34;Canagliflozin alphaIsomer Impurity",T1782,S2760,Canagliflozin}

> <pdid>
PD000132

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{74323022}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 11 20  1  0
 20 21  1  0
 20 22  2  0
 22  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19873

> <plate>
PLATE 011

> <well>
G17

> <supplier_cmpd_name>
3,5-Diiodo-L-thyronine

> <ctcr_id>
11285

> <supplier_cmpd_id>
T4461

> <smiles>
O=C(O)[C@@H](N)Cc2cc(I)c(Oc1ccc(O)cc1)c(I)c2

> <pd_targets>
{PCNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere C-strand (Lagging Strand) Synthesis","Processive synthesis on the C-strand of the telomere","Removal of
 the Flap Intermediate from the C-strand"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,5DiiodoLthyronine",1041-01-6,1041016,Diiodothyronine,UNII-CAL3MRM51F,UNIICAL3MRM51F,"L-3,5-Diiodothyronine","L3,5Diiodothyronine",CAL3MRM51F,"(2S)-2-amino-3-(4-(4-hydroxyphenoxy)-3,5-diiodophenyl)
propanoic acid","(2S)2amino3(4(4hydroxyphenoxy)3,5diiodophenyl)propanoic acid",CHEMBL1877304,"Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo-","Tyrosine, O(4hydroxyphenyl)3,5diiodo",(S)-2-amino-3-(4-(4-h,(S
)2amino3(4(4h,T4461,"3,5-Diiodo-L-thyronine"}

> <pdid>
PD099091

> <targets>
{THR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{92859}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    0.0071    7.5009    0.0000 Cl  0  0
    1.3026    5.2488    0.0000 C   0  0
    2.6051    5.9945    0.0000 C   0  0
    3.9026    5.2402    0.0000 C   0  0
    5.2054    5.9836    0.0000 C   0  0
    6.5007    5.2270    0.0000 C   0  0
    6.4931    3.7270    0.0000 C   0  0
    7.7875    2.9674    0.0000 O   0  0
    7.7778    1.4666    0.0000 C   0  0  1  0  0  0
    8.9840    0.5965    0.0000 C   0  0
    8.5083   -0.8261    0.0000 C   0  0
    7.0083   -0.8133    0.0000 O   0  0
    6.5570    0.6172    0.0000 C   0  0
    5.1903    2.9836    0.0000 C   0  0
    3.8951    3.7401    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
 17 31  2  0
 31 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19874

> <plate>
PLATE 011

> <well>
G18

> <supplier_cmpd_name>
Empagliflozin

> <ctcr_id>
7405

> <supplier_cmpd_id>
T1766

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2

> <pd_targets>
{SLC5A2,SLC5A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (G
GM)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Empagliflozin,864070-44-0,864070440,"864070 44 0",JARDIANCE,"BI 10773","Empagliflozin (BI 10773)",BI-10773,BI10773,UNII-HDC1R2M35U,UNIIHDC1R2M35U,"UNII HDC1R2M35U",HDC1R2M35U,1-chloro-4-(glucopyranos
-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzen,1chloro4(glucopyranos1yl)2(4(tetrahydrofuran3yloxy)benzyl)benzen,S8022}

> <pdid>
PD009397

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{11949646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19875

> <plate>
PLATE 011

> <well>
G19

> <supplier_cmpd_name>
Tiratricol

> <ctcr_id>
4909

> <supplier_cmpd_id>
T1604

> <smiles>
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1

> <pd_targets>
{THRB,THRA,LMNA,HIF1A,PCNA,HSD17B10,CYP2C9,HPGD,POLB,CYP1A2,SMN1,SLCO1C1,SLC10A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Epigenetic regulator",Transporter,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Electrochemical transporter","Nuclear hormone rece
ptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear ho
rmone receptor subfamily 1 group A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Tudor domain","SLC21/SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile a
cid co-transporters","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9
","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising
 subset","Prostaglandin synthases","CYP1 family","SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile acid co-transporters","Steroid hormone receptors","3C. 3-Ketoster
oid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli",Metabolism,"DNA Repair","Metabolism of RNA","Transport of small molecules","Gene expression (Transcription)","Post-trans
lational protein modification",Mitotic,"Cellular responses to stress","Chromosome Maintenance","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Base Excision
 Repair","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","RNA Polymerase II Transcription",SUMOylation,"M Phase","Cellular response to hypoxia","Telomere Maintenance","Branched-c
hain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Transport o
f vitamins",nucleosides,"and related molecules","Metabolism of steroids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Extension of Telomeres","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the mult
iple-nucleotide patch replacement pathway","Transport of organic anions","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","Mitotic An
aphase","Telomere C-strand (Lagging Strand) Synthesis",Xenobiotics,"Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","RUNX2 regu
lates bone development","Nuclear Envelope (NE) Reassembly","Processive synthesis on the C-strand of the telomere","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",
"RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation","Removal of the Flap Intermediate from the C-strand"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{Tiratricol,51-24-1,51241,Triac,"3,3',5-TRIIODOTHYROACETIC ACID","3,3',5TRIIODOTHYROACETIC ACID","Triiodothyroacetic acid","2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid","2(4(4hydroxy3i
odophenoxy)3,5diiodophenyl)acetic acid",UNII-29OQ9EU4R1,UNII29OQ9EU4R1,"Tiratricol (INN)","3',3,5-Triiodothyroacetic acid","3',3,5Triiodothyroacetic acid",CHEMBL41632,29OQ9EU4R1,Triacan,T1604,s4185,Pr
estw-202,"Tiratricol, 3,3',5-triiodothyroacetic acid"}

> <pdid>
PD000215

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
{5803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -8.0946   -3.5195    0.0000 C   0  0
   -6.5954   -3.4704    0.0000 C   0  0
   -5.8020   -4.7443    0.0000 O   0  0
   -4.3020   -4.6952    0.0000 C   0  0
   -3.5072   -5.9673    0.0000 C   0  0
   -2.0081   -5.9151    0.0000 C   0  0
   -1.3037   -4.5908    0.0000 C   0  0
    0.1961   -4.5355    0.0000 C   0  0
    0.8990   -3.2094    0.0000 C   0  0
    0.0998   -1.9400    0.0000 C   0  0
    0.7996   -0.6132    0.0000 C   0  0
    2.2985   -0.5558    0.0000 C   0  0
    3.0976   -1.8252    0.0000 C   0  0
    2.3979   -3.1520    0.0000 C   0  0
    3.1970   -4.4213    0.0000 Cl  0  0
    0.4826    0.8537    0.0000 C   0  0  2  0  0  0
   -0.5777   -0.1389    0.0000 O   0  0
   -1.8949   -0.3973    0.0000 C   0  0
   -0.5307    0.5235    0.0000 C   0  0  2  0  0  0
   -1.8486    1.2306    0.0000 C   0  0
   -3.1230    0.4395    0.0000 O   0  0
   -0.2653    1.9996    0.0000 O   0  0
    1.1495   -0.0880    0.0000 C   0  0  1  0  0  0
    2.1160    1.0591    0.0000 O   0  0
    1.7664   -1.1669    0.0000 C   0  0  2  0  0  0
    2.0199   -2.6453    0.0000 O   0  0
    2.0381    0.3264    0.0000 C   0  0  1  0  0  0
    3.3308    1.0872    0.0000 O   0  0
   -2.0985   -3.3186    0.0000 C   0  0
   -3.5976   -3.3708    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 16  1  0
 19 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 16  1  0
 27 28  1  6
  7 29  1  0
 29 30  2  0
 30  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19876

> <plate>
PLATE 011

> <well>
G20

> <supplier_cmpd_name>
Ertugliflozin

> <ctcr_id>
12776

> <supplier_cmpd_id>
T4999

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A2,SLC5A1,SLC5A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","SLC transporter disorders","Cellular hexose transport","Defective SLC5A2 cause
s renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)"}

> <broad_targets>
{SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Ertugliflozin,1210344-57-2,1210344572,PF-04971729,PF04971729,Steglatro,UNII-6C282481IP,UNII6C282481IP,CHEMBL1770248,"1210344-57-2 (free base)","1210344572 (free base)",6C282481IP,"PF 04971729","Ertug
liflozin (USAN:INN)",MK-8835,MK8835,Tube108,"Ertugliflozin (USAN/INN)","PF 04971729-00","PF 0497172900",PF-04971729-,T4999}

> <pdid>
PD012579

> <targets>
{SGLT2,SGLT}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{44814423}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 O   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -7.8111    5.9701    0.0000 C   0  0
   -7.8189    7.4701    0.0000 O   0  0
   -9.1065    5.2138    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  2  0
 19  8  1  0
 19 20  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19877

> <plate>
PLATE 011

> <well>
G21

> <supplier_cmpd_name>
Sobetirome

> <ctcr_id>
12777

> <supplier_cmpd_id>
T5313

> <smiles>
CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O

> <pd_targets>
{THRA,THRB}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 1","Nuclear hormon
e receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone receptor agonist"}

> <synonyms>
{Sobetirome,211110-63-3,211110633,GC-1,GC1,"QRX 431",QRX-431,QRX431,UNII-XQ31741E9Q,UNIIXQ31741E9Q,CHEMBL107400,"GC 1",CHEBI:79988,"2-(4-(4-hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy)acetic acid",
"2(4(4hydroxy3isopropylbenzyl)3,5dimethylphenoxy)acetic acid",XQ31741E9Q,(4-(4-Hydroxy-3-(1-Methylethyl)benzyl)-3,(4(4Hydroxy3(1Methylethyl)benzyl)3,"5-Dimethylphenoxy)acetic Aci","5Dimethylphenoxy)ac
etic Aci",T5313}

> <pdid>
PD005196

> <targets>
{TR¦Â,Thyroid Hormone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{9862248}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -5.1852   -3.0098    0.0000 C   0  0  2  0  0  0
   -6.4828   -3.7624    0.0000 O   0  0
   -6.4800   -5.2624    0.0000 C   0  0  2  0  0  0
   -7.7799   -6.0126    0.0000 C   0  0
   -9.0793   -5.2631    0.0000 O   0  0
   -5.1795   -6.0099    0.0000 C   0  0  1  0  0  0
   -5.1767   -7.5099    0.0000 O   0  0
   -3.8819   -5.2575    0.0000 C   0  0  2  0  0  0
   -2.5815   -6.0051    0.0000 O   0  0
   -3.8847   -3.7575    0.0000 C   0  0  1  0  0  0
   -2.5871   -3.0051    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  6
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19878

> <plate>
PLATE 011

> <well>
G22

> <supplier_cmpd_name>
Dapagliflozin ((2S)-1,2-propanediol, hydrate)

> <ctcr_id>
7142

> <supplier_cmpd_id>
T4460

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A2,SLC5A1,SLC5A11,SLC5A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","SLC transporter disorders","Transport of bile salts and organic acids","metal 
ions and amine compounds","Cellular hexose transport","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Inositol transporte
rs"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Dapagliflozin,461432-26-8,461432268,BMS-512148,BMS512148,Forxiga,Farxiga,"BMS 512148",UNII-1ULL0QJ8UC,UNII1ULL0QJ8UC,"(1S)-1,5-Anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-D-glucitol","(1S
)1,5Anhydro1C(4chloro3((4ethoxyphenyl)methyl)phenyl)Dglucitol",1ULL0QJ8UC,CHEMBL429910,CHEBI:85078,"Dapagliflozin (USAN:INN)",T4460,T2389,S1548,"Dapagliflozin ((2S)-1,2-propanediol, hydrate)"}

> <pdid>
PD000129

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{9887712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.7345   -0.7245    0.0000 O   0  0
    3.1212   -2.0934    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0142   -3.6129    0.0000 N   0  0
    1.7571   -4.9160    0.0000 C   0  0
    0.7474   -6.0252    0.0000 C   0  0
   -0.6196   -5.4077    0.0000 N   0  0
   -0.4547   -3.9168    0.0000 C   0  0
    4.0008   -3.3094    0.0000 P   0  0
    4.8794   -4.5252    0.0000 O   0  0
    3.3874   -4.6783    0.0000 O   0  0
    5.4930   -3.1567    0.0000 O   0  0
    2.2266   -0.8522    0.0000 P   0  0
    1.6415   -0.0412    0.0000 O   0  0
    1.2317   -0.9532    0.0000 O   0  0
    2.8411    0.5161    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19879

> <plate>
PLATE 011

> <well>
H3

> <supplier_cmpd_name>
Zoledronic Acid

> <ctcr_id>
143

> <supplier_cmpd_id>
T6739

> <smiles>
OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O

> <pd_targets>
{FDPS,GGPS1,CA14,MMP2,CA12,CA2,BTS1,LMNA,MMP14,ISPA,BTN3A1,CA9,MMP9,MMP8}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Lyase,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Lanosterol biosynthesis pathway","Carbonic anhydrases","Peptidases and proteinases","Butyrophilin and butyrophilin-like proteins","MA: Metallo (M) Peptidases","M10: M
atrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","Extracellular matrix organization","Immune System","Cellular responses to external stimuli","Metabolism of lipids","Rev
ersible hydration of carbon dioxide","Nervous system development","O2/CO2 exchange in erythrocytes",Mitotic,"Degradation of the extracellular matrix","Adaptive Immune System","Cellular responses to st
ress","Metabolism of steroids","Axon guidance","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Activation of Matrix Metalloproteinases","Butyrophilin (BTN) family interactions","Ce
llular response to hypoxia","Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor
","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FDPS,GGPS1}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{"Zoledronic acid",Zoledronate,118072-93-8,118072938,Zometa,Reclast,Aclasta,"(1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl)diphosphonic acid","(1Hydroxy2(1Himidazol1yl)ethane1,1diyl)diphosphonic acid
","CGP 42446","(1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid","(1Hydroxy2imidazol1ylethylidene)diphosphonic acid",ZOL,CGP-42446,CGP42446,(1-hydroxy-2-(1H-imid,(1hydroxy2(1Himid,T6739,721517,"
NSC 721517","Zoledronic Acid"}

> <pdid>
PD004076

> <targets>
{}

> <classes>
{"Bone resorption inhibitor"}

> <pubchem_cids>
{68740}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0041    0.0000 C   0  0
   -0.0102    7.5042    0.0000 C   0  0
    1.2883    8.2550    0.0000 C   0  0
    2.5879    7.5059    0.0000 C   0  0
    2.5889    6.0059    0.0000 C   0  0
    1.2903    5.2550    0.0000 C   0  0
    3.8871    8.2571    0.0000 N   0  0
    4.0263    9.7379    0.0000 C   0  0
    5.4938   10.0484    0.0000 C   0  0
    6.2426    8.7486    0.0000 C   0  0
    5.2379    7.6348    0.0000 N   0  0
   -2.6039    2.9994    0.0000 S   0  0
   -1.3050    2.2492    0.0000 O   0  0
   -2.6039    1.4994    0.0000 O   0  0
   -3.9039    3.7494    0.0000 C   0  0
   -5.2027    2.9989    0.0000 C   0  0
   -6.5020    3.7485    0.0000 N   0  0
   -6.5025    5.2485    0.0000 C   0  0
   -5.2037    5.9989    0.0000 C   0  0
   -3.9044    5.2494    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 13 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19880

> <plate>
PLATE 011

> <well>
H4

> <supplier_cmpd_name>
Taprenepag

> <ctcr_id>
12778

> <supplier_cmpd_id>
T3174

> <smiles>
c1cc(cc(c1)OCC(=O)O)CN(Cc1ccc(cc1)n1cccn1)S(=O)(=O)c1cnccc1

> <pd_targets>
{PTGER2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{PTGER2}

> <broad_moa>
{"prostaglandin receptor agonist"}

> <synonyms>
{DB12623,Taprenepag,752187-80-7,752187807,CP-544326,CP544326,"CP 544326",UNII-9CD894KUMJ,UNII9CD894KUMJ,9CD894KUMJ,"PF 04217329",Taprenepagum,"Taprenepag (USAN:INN)","Taprenepag (USAN/INN)",Taprenepag
(CP-544326),Taprenepag(CP544326),GTPL5816,SCHEMBL3318549,CHEMBL2107783,DTXSID00226187,EX-A9,EXA9,T3174}

> <pdid>
PD047852

> <targets>
{PGE2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{18376177}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    4.8817   -2.5602    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
   -0.8397   -6.7651    0.0000 N   0  0
   -0.2273   -8.1353    0.0000 C   0  0
   -1.1047   -9.3519    0.0000 C   0  0
   -0.4898  -10.7201    0.0000 C   0  0
    1.0025  -10.8718    0.0000 N   0  0
    1.8800   -9.6552    0.0000 C   0  0
    3.3734   -9.8038    0.0000 N   0  0
    4.2496   -8.5854    0.0000 C   0  0
    5.7431   -8.7340    0.0000 C   0  0
    6.6193   -7.5155    0.0000 C   0  0
    8.1128   -7.6642    0.0000 N   0  0
    8.9903   -6.4476    0.0000 C   0  0
   10.4826   -6.5992    0.0000 C   0  0
   11.0975   -7.9674    0.0000 O   0  0
   10.2200   -9.1840    0.0000 C   0  0
    8.7277   -9.0324    0.0000 C   0  0
    1.2651   -8.2870    0.0000 N   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 18 29  2  0
 29 14  1  0
 12 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 32 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19881

> <plate>
PLATE 011

> <well>
H5

> <supplier_cmpd_name>
EHop-016

> <ctcr_id>
2612

> <supplier_cmpd_id>
T2427

> <smiles>
CCn1c2ccccc2c3cc(Nc4ccnc(NCCCN5CCOCC5)n4)ccc13

> <pd_targets>
{RAC1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{RAC1,RAC3}

> <broad_moa>
{"Ras GTPase inhibitor"}

> <synonyms>
{HOP01,EHop-016,EHop016,1380432-32-5,1380432325,"EHop 016","N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholinopropyl)pyrimidine-2,4-diamine","N4(9Ethyl9Hcarbazol3yl)N2(3morpholinopropyl)pyrimidine2,4diami
ne",CHEMBL3237589,C25H30N6O,SCHEMBL15087053,GTPL11061,AOB1274,EX-A779,EXA779,SYN5172,HMS3653G12,BCP09978,BDBM50007190,MFCD23143628,s7319,Z,T2427,S7319,EHop-016}

> <pdid>
PD010353

> <targets>
{Rac}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{51031035}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 32  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -3.4035   -4.6686    0.0000 C   0  0
   -4.2882   -5.8810    0.0000 C   0  0
   -3.6814   -7.2537    0.0000 C   0  0
   -4.5661   -8.4661    0.0000 C   0  0
   -6.0575   -8.3057    0.0000 O   0  0
   -3.9597   -9.8380    0.0000 O   0  0
    8.4881   -5.7907    0.0000 N   0  0
    8.4881   -4.2907    0.0000 C   0  0
    7.1882   -3.5407    0.0000 C   0  0
    5.8889   -4.2903    0.0000 O   0  0
    9.7881   -3.5407    0.0000 C   0  0
   11.0874   -4.2903    0.0000 O   0  0
    7.1642   -5.0576    0.0000 C   0  0
    7.1655   -6.5576    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 10  1  0
 16 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19882

> <plate>
PLATE 011

> <well>
H6

> <supplier_cmpd_name>
Dinoprost Tromethamine

> <ctcr_id>
2501

> <supplier_cmpd_id>
T4546

> <smiles>
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O.NC(CO)(CO)CO

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{PTGDR,PTGDR2,PTGER1,PTGER2,PTGER3,PTGER4,PTGFR,TBXA2R}

> <broad_moa>
{"prostacyclin analog"}

> <synonyms>
{"Prostin F2 alpha,3-propanediol (1:1)","Prostin F2 alpha,3propanediol (1:1)","dinoprost tromethamine",Dinolytic,"PGF2-alpha tham","PGF2alpha tham",Zinoprost,38562-01-5,38562015,"Dinoprost trometamol"
,"PGF2alpha THAM","Prostalmon F","Prostin F2 alpha","Prostaglandin F2alpha tham","Panacelan F tromethamine sal",T4546,NSC196515,"NSC 196515","Dinoprost Tromethamine",583E}

> <pdid>
PD072736

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5282415,71684398}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3826  -10.5149    0.0000 Cl  0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19883

> <plate>
PLATE 011

> <well>
H7

> <supplier_cmpd_name>
CCG-1423

> <ctcr_id>
12779

> <supplier_cmpd_id>
T2014

> <smiles>
CC(ONC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)Nc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{RHOC,SRF}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{CG142,CCG-1423,CCG1423,285986-88-1,285986881,"CCG 1423",GTPL6761,CHEMBL4303616,SCHEMBL13663736,AOB3617,DTXSID10369392,EX-A539,EXA539,SYN5014,BCP13571,3531AH,MFCD01566719,NSC742825,s7719,AKOS024255850
,CS-3689,CS3689,NSC-742825,AK175735,AS-16381,AS16381,DA-42903,DA42903,HY-13991,HY13991,C3449,FT-07002,FT07002,T2014}

> <pdid>
PD012654

> <targets>
{RhoA}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{2726015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 N   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3920   -6.0000    0.0000 O   0  0
    9.0889   -3.7526    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19884

> <plate>
PLATE 011

> <well>
H8

> <supplier_cmpd_name>
Benorilate

> <ctcr_id>
11224

> <supplier_cmpd_id>
T3276

> <smiles>
C(=O)(c1c(cccc1)OC(=O)C)Oc1ccc(cc1)NC(=O)C

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Benorilate,5003-48-5,5003485,BENORYLATE,"4-acetamidophenyl 2-acetoxybenzoate","4acetamidophenyl 2acetoxybenzoate",Salipran,Benoral,Benortan,Fenasprate,Fenasparate,"Aspirin acetaminophen ester",Benori
lato,"WIN 11450","p-Acetamidophenyl acetylsalicylate","pAcetamidophenyl acetylsalicylate","Benzoic acid",2-(acetyloxy)-,2(acetyloxy),4-(a,4(a,T3276}

> <pdid>
PD013485

> <targets>
{PGF}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{21102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2933    8.2481    0.0000 C   0  0
    2.5920    7.4959    0.0000 C   0  0
    3.9455    8.1123    0.0000 C   0  0
    4.2537    9.5802    0.0000 O   0  0
    4.9453    6.9941    0.0000 N   0  0
    4.1908    5.6976    0.0000 N   0  0
    2.7247    6.0146    0.0000 C   0  0
    1.6006    5.0214    0.0000 O   0  0
    4.7965    4.3245    0.0000 C   0  0
    6.2666    4.0526    0.0000 C   0  0
    6.7670    2.6386    0.0000 C   0  0
    5.7926    1.4982    0.0000 C   0  0
    4.3178    1.7719    0.0000 C   0  0
    3.8174    3.1859    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19885

> <plate>
PLATE 011

> <well>
H9

> <supplier_cmpd_name>
Y16

> <ctcr_id>
11937

> <supplier_cmpd_id>
T3553

> <smiles>
Cc1cc(ccc1)COc1cccc(c1)C=C1C(=O)NN(C1=O)c1ccccc1

> <pd_targets>
{ARHGEF12,NR1H4}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H me
mber 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Metabolism of lipids","Axon guidance","Metabolism of steroids","Semaphorin interactions","Bile acid and bile salt metabolism","Sema4D 
in semaphorin signaling","Synthesis of bile acids and bile salts","Sema4D induced cell migration and growth-cone collapse","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{RHOA}

> <broad_moa>
{"rho associated kinase inhibitor"}

> <synonyms>
{429653-73-6,429653736,RhoA-IN-Y16,RhoAINY16,BCP25513,AKOS032960437,MCULE-4641607457,MCULE4641607457,T3553,Y16}

> <pdid>
PD012828

> <targets>
{"Rho GEFs"}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{2905264}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 Cl  0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4892   -5.2670    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -2.6036    5.9971    0.0000 C   0  0
   -3.9012    5.2447    0.0000 C   0  0
   -3.9042    6.7445    0.0000 C   0  0
   -2.6069    7.4980    0.0000 C   0  0
   -3.9071    8.2459    0.0000 O   0  0
   -1.3093    8.2504    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  7 19  2  0
 19  3  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19886

> <plate>
PLATE 011

> <well>
H10

> <supplier_cmpd_name>
PGD2-inhibitor

> <ctcr_id>
12780

> <supplier_cmpd_id>
T4624

> <smiles>
COc2nc(cc(NCCc1ccc(Cl)cc1Cl)n2)c3cccc(c3)C(C)(C)C(=O)O

> <pd_targets>
{PTGDR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GD2INHIBITO,PGD2-inhibitor,PGD2inhibitor,885066-67-1,885066671,PGD2-IN-1,PGD2IN1,MDK66671,UNII-JXZ83H2X06,UNIIJXZ83H2X06,JXZ83H2X06,CHEMBL1644245,SCHEMBL2563601,"prostaglandin D2PGD2) inhibitor",BCP2
0749,BDBM50417747,MDK-66671,ZINC34894481,AKOS032960433,CS-6338,CS6338,HY-101430,HY101430,"PGD2-IN-1;MDK66671; MDK-66","PGD2IN1;MDK66671; MDK66",T4624}

> <pdid>
PD063615

> <targets>
{PGD2(DP)}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation}

> <pubchem_cids>
{11669780}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 38  0  0  0  0            999 V2000
   13.0059   -2.9773    0.0000 O   0  0
   13.0006   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   15.5875    1.5347    0.0000 C   0  0
   15.5802    3.0356    0.0000 N   0  0
   16.8740    3.7946    0.0000 C   0  0
   16.8636    5.2946    0.0000 C   0  0
   15.5594    6.0356    0.0000 O   0  0
   14.2656    5.2766    0.0000 C   0  0
   14.2759    3.7766    0.0000 C   0  0
   12.9903    1.5227    0.0000 O   0  0
   11.6938    0.7682    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   21.8740    0.3922    0.0000 Cl  0  0
   19.3740    0.3922    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35 22  1  0
 35 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19887

> <plate>
PLATE 011

> <well>
H11

> <supplier_cmpd_name>
EHT 1864

> <ctcr_id>
11931

> <supplier_cmpd_id>
T6483

> <smiles>
O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EHT 1864",754240-09-0,754240090,EHT-1864,EHT1864,"CID 9938202","EHT-1864 HCl","EHT1864 HCl",MFCD11114384,"754240-09-0 (HCl)","754240090 (HCl)","EHT 1864 2HCl",SCHEMBL384979,CHEMBL3216441,AMPD00240,C
25H27F3N2O4S.2ClH,EX-A513,EXA513,BCP09829,2391AH,s7482,AKOS024457839,AM85901,CCG-270134,CCG270134,CS-315,CS315,T6483}

> <pdid>
PD070197

> <targets>
{Rac1,Rac1b,Rac2,Rac3,Ras}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein}

> <pubchem_cids>
{9938202}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
   12.9350    1.0874    0.0000 Na  0  3
    1.4540   -2.2420    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0  1  0  0  0
    5.0957    0.0000    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0  1  0  0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9674    7.8638    0.0000 C   0  0
   10.4342    8.1776    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4540    2.2420    0.0000 H   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9051   -5.2502    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 O   0  5
   -5.2052   -5.9984    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22  3  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  2  3
 29 30  1  0
 30 31  2  3
 31 20  1  0
M  CHG  2   1   1  27  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19888

> <plate>
PLATE 011

> <well>
H12

> <supplier_cmpd_name>
Treprostinil Sodium

> <ctcr_id>
12781

> <supplier_cmpd_id>
T5171

> <smiles>
[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC([O-])=O)=CC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Treprostinil sodium",Remodulin,289480-64-4,289480644,Tyvaso,UNII-7JZ75N2NT6,UNII7JZ75N2NT6,Uniprost,"Treprostinil (sodium)",7JZ75N2NT6,"289480-64-4 (sodium)","289480644 (sodium)",LRX-15,LRX15,Viveta
,"Trepulmix (TN)","Treprostinil monosodium salt",SCHEMBL61996,BW-15AU,BW15AU,CHEBI:50863,ARD-,ARD,T5171,"Treprostinil Sodium"}

> <pdid>

> <targets>
{DP1,IP,EP2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{23663413}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1992    2.9855    0.0000 C   0  0
   -6.5537    3.5997    0.0000 C   0  0
   -7.5517    2.4800    0.0000 C   0  0
   -6.7952    1.1847    0.0000 C   0  0
   -5.3296    1.5040    0.0000 O   0  0
   -2.6005    2.9949    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 Cl  0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 12  1  0
 11 17  2  3
 17  7  1  0
  6 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21  3  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 28 29  2  3
 29 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19889

> <plate>
PLATE 011

> <well>
H13

> <supplier_cmpd_name>
CCG-203971

> <ctcr_id>
12782

> <supplier_cmpd_id>
T4306

> <smiles>
O=C(C1CN(C(C2=CC=CC(C3=CC=CO3)=C2)=O)CCC1)NC4=CC=C(Cl)C=C4

> <pd_targets>
{RHOA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CG20397,CCG-203971,CCG203971,1443437-74-8,1443437748,"CCG 203971",N-(4-Chlorophenyl)-1-(3-(2-furanyl)benzoyl)-3-piperidinecarboxamide,N(4Chlorophenyl)1(3(2furanyl)benzoyl)3piperidinecarboxamide,N-(4-
chlorophenyl)-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide,N(4chlorophenyl)1(3(furan2yl)benzoyl)piperidine3carboxamide,CHEMBL2398678,C23H21ClN2O3,3-Piperidinecarboxamide,3Piperidinecarboxamide,N-
(4-chlorophenyl,N(4chlorophenyl,T4306}

> <pdid>
PD018750

> <targets>
{Rho}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{71681561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -2.6088    7.4938    0.0000 O   0  0
   -1.3178    9.7490    0.0000 N   0  0
   -2.6198   10.4955    0.0000 C   0  0
   -2.6274   11.9955    0.0000 C   0  0
   -3.9302   12.7389    0.0000 C   0  0
   -5.2255   11.9824    0.0000 C   0  0
   -5.2179   10.4824    0.0000 C   0  0
   -3.9151    9.7390    0.0000 C   0  0
   -6.5289   12.7262    0.0000 C   0  0
   -6.5390   14.2262    0.0000 C   0  0
   -7.8430   14.9675    0.0000 C   0  0
   -9.1370   14.2089    0.0000 C   0  0
   -9.1271   12.7090    0.0000 N   0  0
   -7.8231   11.9676    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19890

> <plate>
PLATE 011

> <well>
H14

> <supplier_cmpd_name>
Wnt-C59

> <ctcr_id>
2229

> <supplier_cmpd_id>
T2242

> <smiles>
Cc1cc(ccn1)c2ccc(CC(=O)Nc3ccc(cc3)c4cccnc4)cc2

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"porcupine inhibitor"}

> <synonyms>
{"NTC59 (C59",Wnt-C59,WntC59,1243243-89-1,1243243891,2-(4-(2-methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide,2(4(2methylpyridin4yl)phenyl)N(4(pyridin3yl)phenyl)acetamide,"Wnt-C59 (C59)"
,"WntC59 (C59)",CHEMBL2139947,C25H21N3O,4-(2-Methyl-4-pyridinyl)-N-(4-(3-pyridinyl)phenyl)benzeneacetamide,4(2Methyl4pyridinyl)N(4(3pyridinyl)phenyl)benzeneacetamide,2-(4-(2-methylpyridin-4-yl)phenyl)
-N-(4-,2(4(2methylpyridin4yl)phenyl)N(4,T2242,S7037}

> <pdid>
PD010644

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{57519544}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 N   0  0
    3.1202    6.3434    0.0000 N   0  3
    4.6120    6.1868    0.0000 N   0  5
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14  5  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  CHG  2   9   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19891

> <plate>
PLATE 011

> <well>
H15

> <supplier_cmpd_name>
Zidovudine

> <ctcr_id>
6679

> <supplier_cmpd_id>
T1416

> <smiles>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <pd_targets>
{PMP22,LMNA,BLM,POL,TK1,"REVERSE TRANSCRIPTASE",ALB,PKM,TMK,TERT}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Secreted protein",Hydrolase,Protease,Transferase,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Hom
ology Directed Repair","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange",Metabo
lism,"Metabolism of lipids","Metabolism of carbohydrates","Chromosome Maintenance","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Glucose metabolism","Telomere Maintenance","G1/S Tra
nsition","Bile acid and bile salt metabolism",Glycolysis,"Extension of Telomeres","G1/S-Specific Transcription","Recycling of bile acids and salts","Telomere Extension By Telomerase"}

> <broad_targets>
{TERT}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{zidovudine,Azidothymidine,30516-87-1,3'-Azido-3'-deoxythymidine,Retrovir,AZT,"Thymidine, 3'-azido-3'-deoxy-",Zidovudinum,"ZIDOVUDINE (AZT)","Compound S",Trizivir,Zidovudina,"BW A509U",zidovudin,BWA50
9U,ZDV,UNII-4B9XT59T7S,Aztec,BW-A509U,BW-A-509U,MFCD00006536,CHEMBL129,MLS000028548,4B9XT59T7S,CHEBI:10110,3'-Deoxy-3'-azidothymidine,"NSC 602670","Azidothymidine (AZT)",NCGC00023945-05,"Zidovudinum (
Latin)",SMR000058351,"Zidovudina (Spanish)",DSSTox_CID_127,DSSTox_RID_75386,DSSTox_GSID_20127,Propolis+AZT,"3'-Azido-2',3'-Dideoxythymidine",DRG-0004,Retrovir(TM),"AZT & Li & EPO","Retrovir (TN)","CCR
IS 105","Cpd S","Intron A & AZT","HSDB 6515","Racemic Liposomal AZT","Liposomal AZT-SN-1","Liposomal AZT-SN-3","Zidovudine+PRO 140",PC-SOD+AZT,"AZT & srCD4","AZT & rIFN.alpha.2","AZT & rsT4","rIFN-bet
a seron & AZT","3'-Azido-3'-deoxythymidine (AIDS)","AZT & EPO","AZT & GM-CSF","AZT & HPA","AZT & sCD4","AZT & SST",zudovidine,"AZT & Li & GM-CSF","AZT+PRO 140","Met-SDF-1.beta. & AZT","AZT & Li & IL-1
","AZT & Li & IL-6","AZT & IL-1","AZT & IL-2","AZT & IL-6","AZT & Interferon-.alpha.-2","AZT & Concanavalin A (ConA)","AZT & Lymphoblastoid Interferon","AZT & PM-19","Met-SDF-1.beta. & Zidovudine",4lh
m,NSC-602670,"AZT & rsCD4 & rIFN.alpha.A","3'-azido-3'-deoxythymidine, AZT","DS-4152 & AZT","AZT & Colony-stimulating factor 2","AZT & NP (from PHCA or HSA)","1-(3-Azido-2,3-dideoxy-beta-D-ribofuranos
yl)thymine",3''-azido-thymidine,"K7 (P Ti2 W10 O40)","Zidovudine (USAN:USP:INN:BAN:JAN)","Zidovudine & IFNL1","Zidovudine & IFNL2","Zidovudine & IFNL3","Zidovudine (Retrovir)",COMPOUND-S,3&prime;-Azid
o-3&prime;-deoxythymidine,Spectrum_001348,"AZT & CD4(178)-PE 40","AZT & IFN.alpha.","Zidovudine & IL-29","Zidovudine & IL-28A","Zidovudine & IL-28B","AZT & Interleukin 29",Opera_ID_1602,Prestwick3_000
333,Spectrum2_000927,Spectrum3_001507,Spectrum4_000332,Spectrum5_001101,3'azido-3'deoxythymidine,"3'-Azido-3'-deoxythymidine & Erythropoietin","3'-Azido-3'-deoxythymidine & Sho-Saiko-To","Azidothymidi
ne; Zidovudine","Interferon AD + 3'-azido-3'-deoxythymidine","AZT & Interleukin 28A","AZT & Interleukin 28B","3'-Azido-3'-deoxythymidine & Concanavalin A","3'-Azido-3'-deoxythymidine & Interleukin-1",
"3'-Azido-3'-deoxythymidine & Interleukin-2","3'-Azido-3'-deoxythymidine & Interleukin-6",3'-azido3'-deoxythymidine,"AZT & IFNL1","AZT & IFNL2","AZT & IFNL3","AZT & Interferon lambda-1","AZT & Interfe
ron lambda-2","AZT & Interferon lambda-3",3''-Deoxy-3-azidothymidine,BSPBio_000365,BSPBio_003153,KBioGR_000703,KBioSS_001828,MLS001055351,MLS001076358,MLS002153202,MLS002222249,"Zidovudine & Interleuk
in 29",DivK1c_000524,SPECTRUM1502109,3'-deoxy-3'-azido-thymidine,SPBio_000834,"Zidovudine & Interleukin 28A","Zidovudine & Interleukin 28B","AZT & IL-28A","AZT & IL-28B",BPBio1_000403,GTPL4825,"Zidovu
dine (JP17/USP/INN)","3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6","3'-Azido-3'-
deoxythymidine & Lymphoblastoid Interferon",DTXSID8020127,SCHEMBL14615088,"SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","AZT & IL-
29",HMS501K06,KBio1_000524,KBio2_001828,KBio2_004396,KBio2_006964,KBio3_002653,"3'-Azido-3'-deoxythymidine & Heteropolyoxotungstate PM-19","racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)",
3''-Azido-3''-deoxy-thymidine,NINDS_000524,"Zidovudine & Interferon lambda-1","Zidovudine & Interferon lambda-2","Zidovudine & Interferon lambda-3",HMS1921J20,HMS2090G11,HMS2092D06,HMS2096C07,HMS2234K
17,HMS3259H17,HMS3713C07,Pharmakon1600-01502109,ZINC3779042,3''azido-2''3''-dideoxythymidine,Tox21_110062,Tox21_110894,Tox21_202203,Tox21_300578,ANW-26899,BBL033764,BDBM50002692,CCG-39924,CZ0012,NSC75
8185,STK801891,AKOS005622576,AKOS015842610,Tox21_110062_1,"3''-azido-2'',3''-dideoxythymidine",DB00495,MCULE-8664408343,NC00666,NSC-758185,IDI1_000524,NCGC00014918-01,NCGC00023945-03,NCGC00023945-04,N
CGC00023945-06,NCGC00023945-07,NCGC00023945-08,NCGC00023945-09,NCGC00023945-10,NCGC00023945-12,NCGC00023945-13,NCGC00023945-25,NCGC00178237-01,NCGC00178237-02,NCGC00254276-01,NCGC00259752-01,AS-13019,
SBI-0051731.P002,AB0012841,"Propolis & Thymidine, 3'-azido-3'-deoxy-",S2579,SW198799-2,EN300-52518,"3'-Azido-3'-deoxythymidine, >=98 (HPLC)",C07210,D00413,J10271,W-5037,"3'-Azido-3'deoxythymidine & In
terferon .alpha.","3'-Azido-3'-deoxythymidine, >=99.0 (HPLC)",Q198504,SR-01000000098,SR-05000001587,J-700147,SR-01000000098-3,SR-05000001587-1,BRD-K72903603-001-04-6,BRD-K72903603-001-14-5,Z1723414428
,"Zidovudine, European Pharmacopoeia (EP) Reference Standard","3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2","Zidovudine, United States Pharmacopeia (USP) Reference Standard","3'-Azid
o-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid","Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)","Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-","3'-Az
ido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)","Sulfated polysaccharide-peptidoglycan DS-4152 & 3'-Azido-3'-deoxythymidine","Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclo
nal antibody)","Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material","4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione",146426-54-2,T1416,SAM002548971
,1502109,Prestw-333,Zidovudine,CPD000058351,"Zidovudine, AZT"}

> <pdid>
PD001380

> <targets>
{CRISPR/Cas9,HIV}

> <classes>
{RT transferase inhibitor,antiviral,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{35370}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0041    7.5017    0.0000 C   0  0
    1.2955    8.2523    0.0000 C   0  0
    2.5945    7.5021    0.0000 O   0  0
    1.2963    9.7531    0.0000 N   0  0
    2.5959   10.5038    0.0000 C   0  0
    2.5988   12.0038    0.0000 C   0  0
    3.8992   12.7514    0.0000 C   0  0
    5.1969   11.9989    0.0000 C   0  0
    5.1940   10.4989    0.0000 C   0  0
    3.8936    9.7514    0.0000 N   0  0
    6.4979   12.7469    0.0000 C   0  0
    6.5032   14.2469    0.0000 C   0  0
    7.8049   14.9924    0.0000 N   0  0
    9.1013   14.2379    0.0000 C   0  0
    9.0961   12.7380    0.0000 C   0  0
    7.7945   11.9925    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19892

> <plate>
PLATE 011

> <well>
H16

> <supplier_cmpd_name>
LGK-974

> <ctcr_id>
7896

> <supplier_cmpd_id>
T2618

> <smiles>
Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C

> <pd_targets>
{WNT3A,PORCN}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","Signaling by RNF43 mutants","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"porcupine inhibitor"}

> <synonyms>
{ZINC95930187,AKOS025211913,1243244-14-5,1243244145,LGK-974,LGK974,WNT-974,WNT974,"LGK 974",UNII-U27F40013Q,UNIIU27F40013Q,CHEBI:78030,CHEMBL3188386,"LGK974 (WNT974)",U27F40013Q,MLS006011002,SCHEMBL17
23611,GTPL11167,HMS3653G11,BCP08495,EX-A1402,EXA1402,2140AH,BBL102809,BDBM501,T2618,S7143}

> <pdid>
PD010599

> <targets>
{Porcupine}

> <classes>
{Stem Cell/Wnt}

> <pubchem_cids>
{46926973}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19893

> <plate>
PLATE 011

> <well>
H17

> <supplier_cmpd_name>
Lamivudine

> <ctcr_id>
512

> <supplier_cmpd_id>
T0682

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{POL,ALB,LMNA,MAPT,CACNA1C,CACNA1D,CACNA1F,CACNA1S,HSF1,P,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Other nuclear protein","Other cytosolic protein","Ion channel",Hydrolase,"Voltage-gated ion channel",Transferase,"Voltage-gated calcium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Cellular responses to external stimuli","Metabolism of lipids",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Metabolism of
 steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to heat stress","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Activat
ion of NMDA receptors and postsynaptic events","HSF1-dependent transactivation","Recycling of bile acids and salts","Mitotic Anaphase","Post NMDA receptor activation events","Attenuation phase","Nucle
ar Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{lamivudine,134678-17-4,134678174,Epivir,Zeffix,Heptovir,Epivir-HBV,EpivirHBV,Heptodin,3TC,BCH-189,BCH189,(-)-2'-Deoxy-3'-thiacytidine,()2'Deoxy3'thiacytidine,"2',3'-Dideoxy-3'-thiacytidine","2',3'Did
eoxy3'thiacytidine","3'-Thia-2',3'-dideoxycytidine","3'Thia2',3'dideoxycytidine",GR-109714X,GR109714X,(-)-BCH-189,()BCH189,"beta-L-2',3'-Dideoxy-3'-thiacytidine","betaL2',3'Dideoxy3'thiacytidine",beta
-L-3'-,betaL3',T0682,SAM002589994,SAM001246582,Prestw-1298,Lamivudine,CPD000466319}

> <pdid>
PD000853

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60825}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 S   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 N   0  0
   11.6982   -3.7390    0.0000 C   0  0
   12.9985   -2.9911    0.0000 C   0  0
   14.2964   -3.7431    0.0000 C   0  0
   14.2940   -5.2431    0.0000 C   0  0
   12.9938   -5.9911    0.0000 C   0  0
   11.6959   -5.2391    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19894

> <plate>
PLATE 011

> <well>
H18

> <supplier_cmpd_name>
IWP-L6

> <ctcr_id>
7909

> <supplier_cmpd_id>
T2683

> <smiles>
O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ccc(cn4)c5ccccc5

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
{PORCN}

> <broad_moa>
{"porcupine inhibitor"}

> <synonyms>
{WPL,IWP-L6,IWPL6,1427782-89-5,1427782895,"IWP L6","Porcn Inhibitor III",CHEMBL2323231,C25H20N4O2S2,SCHEMBL16250224,AOB2791,EX-A754,EXA754,HMS3653I10,BCP08956,2487AH,BDBM50428008,s7301,ZINC95583412,AK
OS024458454,CCG-269466,CCG269466,SB19438,NCGC00379245-06,NCGC0037924506,AC-33056,AC33056,AS-55860,AS55860,DA-33457,DA33457,HY-,HY,T2683,S7301}

> <pdid>
PD010358

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71601111}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19895

> <plate>
PLATE 011

> <well>
H19

> <supplier_cmpd_name>
Emtricitabine

> <ctcr_id>
7394

> <supplier_cmpd_id>
T6214

> <smiles>
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{ALB,POL}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Emtricitabine,143491-57-0,143491570,Emtriva,Coviracil,(-)-FTC,()FTC,524W91,BW-524W91,BW524W91,Racivir,(-)-2'-Deoxy-5-fluoro-3'-thiacytidine,()2'Deoxy5fluoro3'thiacytidine,UNII-G70B4ETF4S,UNIIG70B4ETF
4S,"BW 524W91",143491-54-7,143491547,"(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine","()beta2',3'dideoxy5fluoro3'thiacytidine",CHEBI:31536,FTC-(-),FTC(),FTC,5-Fluoro-1,5Fluoro1,T6214,S1704}

> <pdid>
PD009667

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{60877}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    6.4585  -12.7718    0.0000 C   0  0
    5.1633  -12.0153    0.0000 C   0  0
    5.1709  -10.5153    0.0000 C   0  0
    3.8756   -9.7586    0.0000 C   0  0
    2.5728  -10.5022    0.0000 C   0  0
    2.5652  -12.0022    0.0000 C   0  0
    3.8605  -12.7587    0.0000 N   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 N   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    1.2827   -8.2489    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
 11 29  1  0
 29 30  2  0
 30  8  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19896

> <plate>
PLATE 011

> <well>
H20

> <supplier_cmpd_name>
Porcupine-IN-1

> <ctcr_id>
12783

> <supplier_cmpd_id>
T4438

> <smiles>
Cc1cc(ccn1)-c1ncc(CNC(=O)c2ccc3c(c2)[nH]c2ccccc32)cc1F

> <pd_targets>
{PORCN,SMO}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transferase,"Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Enzymes,Receptors,"Membrane bound O-acyltransferases","G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{Disease,"Organelle biogenesis and maintenance","Diseases of signal transduction by growth factor receptors and second messengers","Cilium Assembly","Signaling by WNT in cancer","Cargo trafficking to 
the periciliary membrane","LGK974 inhibits PORCN","BBSome-mediated cargo-targeting to cilium"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ORCUPINEIN,Porcupine-IN-1,PorcupineIN1,2036044-77-4,2036044774,PORCN-IN-1,PORCNIN1,"VC-4774 free base","VC4774 free base",CHEMBL3972086,BCP30141,EX-A1878,EXA1878,BDBM50197277,BS-16516,BS16516,HY-1114
72,HY111472,AK00779576,CS-0041562,CS0041562,J3.568.978H,T4438}

> <pdid>
PD086636

> <targets>
{Porcupine}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{132578555}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    1.2443   -5.8182    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 P   0  0
   -2.7643  -10.2859    0.0000 O   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -1.2969  -10.5958    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19897

> <plate>
PLATE 011

> <well>
H21

> <supplier_cmpd_name>
Tenofovir

> <ctcr_id>
7462

> <supplier_cmpd_id>
T1649

> <smiles>
C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O

> <pd_targets>
{"REVERSE TRANSCRIPTASE",HBCAG,POL,RT}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor","nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{AKOS015894941,Tenofovir,147127-20-6,147127206,"147127 20 6",PMPA,Truvada,(R)-PMPA,(R)PMPA,"(R) PMPA",(R)-9-(2-Phosphonomethoxypropyl)adenine,(R)9(2Phosphonomethoxypropyl)adenine,"(R) 9 (2 Phosphonome
thoxypropyl)adenine","PMPA gel",ATRIPLA,Apropovir,S1401}

> <pdid>
PD001133

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{464205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.3373   -5.9206    0.0000 O   0  0
    1.9143   -5.4464    0.0000 C   0  0
    1.6137   -3.9759    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    0.7917   -6.4425    0.0000 N   0  0
    1.0922   -7.9130    0.0000 C   0  0
   -0.0283   -8.9103    0.0000 C   0  0
    0.2750  -10.3793    0.0000 C   0  0
    1.6989  -10.8511    0.0000 C   0  0
    2.8195   -9.8539    0.0000 C   0  0
    2.5161   -8.3849    0.0000 N   0  0
    2.0024  -12.3208    0.0000 C   0  0
    0.8835  -13.3199    0.0000 C   0  0
    1.1891  -14.7884    0.0000 C   0  0
    2.6137  -15.2580    0.0000 C   0  0
    3.7327  -14.2590    0.0000 C   0  0
    3.4270  -12.7905    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19898

> <plate>
PLATE 011

> <well>
H22

> <supplier_cmpd_name>
IWP-O1

> <ctcr_id>
12784

> <supplier_cmpd_id>
T5342

> <smiles>
O=C(Cn1nnc(c1-c1ccccc1)-c1ccncc1)Nc1ccc(cn1)-c1ccccc1

> <pd_targets>
{PORCN}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Membrane bound O-acyltransferases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by WNT in cancer","LGK974 inhibits PORCN"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WPO,IWP-O1,IWPO1,2074607-48-8,2074607488,CHEMBL3970245,SCHEMBL19933863,EX-A3256,EXA3256,BDBM50205410,s8645,CCG-269041,CCG269041,BS-15812,BS15812,HY-100853,HY100853,CS-0020521,CS0020521,A16846,N-(5-Ph
enylpyridin-2-yl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide,N(5Phenylpyridin2yl)2(5phenyl4pyridin4yltriazol1yl)acetamide,T5342}

> <pdid>
PD088162

> <targets>
{Porcn,Porcupine,Wnt}

> <classes>
{Stem Cells,Stem Cell/Wnt}

> <pubchem_cids>
{134154594}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19899

> <plate>
PLATE 011

> <well>
I3

> <supplier_cmpd_name>
p-Hydroxy-cinnamic acid

> <ctcr_id>
12089

> <supplier_cmpd_id>
T7053

> <smiles>
c1cc(ccc1/C=C/C(=O)O)O

> <pd_targets>
{TYR,CA14,CA6,CA13,CA12,CA5A,AKR1B1,CA9,ESR2,MTCA1,CA3,CA1,CA4,AKR1B10,DPP4,MTCA2,CA5B,DYRK1A,MAL12,CA7,CA2,XDH,ESR1,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,Lyase,"Nuclear receptor",Protease,Kinase,Hydrolase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Serin
e protease","Protein Kinase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan","CMGC protein kinase group","Carboxylic acid receptor","
Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S9B subfamily","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 3 group A member 1","Hydroxycarboxylic acid
 receptor","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Nuclear hormone receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Steroid hormone recept
ors","SC: Serine (S) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Hydroxycarboxylic acid receptors","3A. Estrogen receptors","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","Immune System","Transport of small molecules","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)","Metab
olism of amino acids and derivatives","Reversible hydration of carbon dioxide","Metabolism of lipids","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling 
in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of vitamins and cofactors","Peptide hormone metabolism",Mitotic,"Metabolism of nucleotides","RNA Polymerase II Transcription","Signaling
 by GPCR","Melanin biosynthesis","Metabolism of steroids","Cellular response to hypoxia","PIP3 activates AKT signaling","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","Metabolism of fat-soluble vitamins","Incretin synthesis",secretion,"and inactivation","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Generic Transcription Pathway","GPCR ligand 
binding","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor","Negative regulation of the PI3K/AKT network","Interleukin-12 family signaling","Retinoid metaboli
sm and transport",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G0 and Early G1","Purine catabolism","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Pr
egnenolone biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-12 signaling","RUNX1 regulates estrogen receptor mediated transcription","Hydroxycarboxylic acid-binding receptor
s","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{HCAR2,PTGR1}

> <broad_moa>
{}

> <synonyms>
{"COUMARIC ACI","p-coumaric acid","pcoumaric acid","4-Hydroxycinnamic acid","4Hydroxycinnamic acid",501-98-4,501984,"p-Hydroxycinnamic acid","pHydroxycinnamic acid","4-Coumaric acid","4Coumaric acid",
"trans-4-Hydroxycinnamic acid","trans4Hydroxycinnamic acid",7400-08-0,7400080,"trans-p-Coumaric acid","transpCoumaric acid","3-(4-hydroxyphenyl)acrylic acid","3(4hydroxyphenyl)acrylic acid","p-Cumaric
 acid","pCumaric acid","Para-Coumaric acid","ParaCoumaric acid",Hydr,T7053,T2863,"p-Hydroxy-cinnamic acid","p-Coumaric acid"}

> <pdid>
PD006508

> <targets>
{Antibiotic,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Microbiology&Virology,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637542}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   -5.3864   -6.7681    0.0000 O   0  0
   -3.9462   -7.1872    0.0000 C   0  0
   -3.5894   -8.6441    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6578   -4.2692    0.0000 C   0  0
   -5.1442   -2.8637    0.0000 C   0  0
   -6.6435   -2.9101    0.0000 C   0  0
   -7.0627   -4.3503    0.0000 C   0  0
   -5.8226   -5.1941    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19900

> <plate>
PLATE 011

> <well>
I4

> <supplier_cmpd_name>
GSK650394

> <ctcr_id>
1169

> <supplier_cmpd_id>
T2622

> <smiles>
OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5

> <pd_targets>
{CAMKK2,SGK2,SGK1,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","Other protein kinase CAMKK family","AGC protein kinase SGK family","Other protein kinase AUR family","Other pro
tein kinase Meta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Other protein kinases","SGK family","CAMKK family","Aurora kinase (Aur) fam
ily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Gene expression (Transcription)","Transmission across Chemical Synapses","Ion channel transport","RNA Polymerase II Transcription","Neurotransmitter 
receptors and postsynaptic signal transmission","Stimuli-sensing channels","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","
Post NMDA receptor activation events","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosp
horylation","Regulation of TP53 Degradation"}

> <broad_targets>
{SGK1,SGK2}

> <broad_moa>
{"serum/glucocorticoid regulated kinase inhibitor"}

> <synonyms>
{"GSK 650394",890842-28-1,890842281,GSK650394,GSK-650394,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid",UNII-56887
611DJ,UNII56887611DJ,CHEMBL558642,56887611DJ,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid.","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid.",2-Cyclopenty,2Cyclop
enty,T2622,3572,nan}

> <pdid>
PD003278

> <targets>
{"Other Kinases","Glucocorticoid Regulated Kinsase (SGK) Inhibitor",SGK,"Influenza Virus"}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25022668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3092   -8.3134    0.0000 C   0  0
    4.8092   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
    7.0570   -9.6146    0.0000 C   0  0
    8.5570   -9.6172    0.0000 N   0  0
    6.3052  -10.9126    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2947    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -2.6009    2.9941    0.0000 C   0  0
   -2.5962    1.4933    0.0000 C   0  0
   -3.8931    0.7380    0.0000 C   0  0
   -5.1947    1.4836    0.0000 O   0  0
   -3.8885   -0.7620    0.0000 O   0  0
   -1.3069    5.2503    0.0000 C   0  0
   -0.0115    6.0065    0.0000 C   0  0
   -0.0188    7.5065    0.0000 C   0  0
   -1.3214    8.2503    0.0000 C   0  0
   -2.6168    7.4940    0.0000 C   0  0
   -2.6096    5.9940    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19901

> <plate>
PLATE 011

> <well>
I5

> <supplier_cmpd_name>
Dabigatran

> <ctcr_id>
7484

> <supplier_cmpd_id>
T6295

> <smiles>
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4

> <pd_targets>
{F2,PLG,NQO2,HPN,PLAT,PRSS1,PRSS2,PRSS3,F10,PROC,SLC47A2,SLC47A1,SLC22A2}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,Oxidoreductase,"Electrochemical transporter","Serine protease","SLC superfamily of solute carriers","Serine protease PA clan","SLC47 family of multidrug and toxin extrusio
n transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organi
c cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Signal Transduction","Metabolism of proteins","Transport of small molecules","Diseases of hemostasis","Platelet activation","signaling and aggregation","Biological oxid
ations","Signaling by Receptor Tyrosine Kinases","Post-translational protein modification","SLC-mediated transmembrane transport","Defects of contact activation system (CAS) and kallikrein/kinin syste
m (KKS)","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Signaling by MET","Signaling by PDGF","Gamma carboxylation","hypusine formation and arylsulfatase ac
tivation","Transport of bile salts and organic acids","metal ions and amine compounds","Defective factor VIII causes hemophilia A","Platelet degranulation","MET Receptor Activation","Defective factor 
IX causes hemophilia B",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Organic cation/anion/zwitterion transport","Defective F8 cleavage by thrombin","Defective F9 variant do
es not activate FX","Gamma-carboxylation of protein precursors","Organic cation transport"}

> <broad_targets>
{F2}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{A815190,Dabigatran,211914-51-1,211914511,"BIBR 953",BIBR-953,BIBR953,CHEBI:70752,"BIBR 953 (Dabigatran, Pradaxa)",UNII-I0VM4M70GC,UNIII0VM4M70GC,I0VM4M70GC,"BIBR 953 ZW",CHEMBL48361,C25H25N7O3,121060
8-88-0,1210608880,Dabigatran-(13C6),Dabigatran(13C6),"Dabigatran-D3 solution","DabigatranD3 solution","Dabigatran (USAN/INN)",T6295,S2196,"Dabigatran Etexilate"}

> <pdid>
PD012976

> <targets>
{Thrombin}

> <classes>
{}

> <pubchem_cids>
{216210}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
   -5.0019    0.8454    0.0000 C   0  0
   -3.5348    0.5331    0.0000 N   0  0
   -2.5311    1.6478    0.0000 C   0  0
   -3.0705   -0.8941    0.0000 C   0  0
   -1.6026   -1.2066    0.0000 C   0  0
   -1.1384   -2.6339    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    0.7935   -4.3741    0.0000 C   0  0
   -0.1925   -5.5045    0.0000 C   0  0
    0.2934   -6.9236    0.0000 C   0  0
    1.7654   -7.2123    0.0000 C   0  0
    2.2513   -8.6314    0.0000 F   0  0
    2.7514   -6.0819    0.0000 C   0  0
    2.2654   -4.6628    0.0000 C   0  0
    6.5514   -0.1902    0.0000 O   0  0
    6.5514   -1.6902    0.0000 C   0  0
    5.2521   -2.4398    0.0000 O   0  0
    7.8514   -2.4402    0.0000 C   0  0
    7.8514   -3.9402    0.0000 O   0  0
    9.1506   -1.6906    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
 12 16  1  0
 16 17  3  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19902

> <plate>
PLATE 011

> <well>
I6

> <supplier_cmpd_name>
Escitalopram Oxalate

> <ctcr_id>
1892

> <supplier_cmpd_id>
T6493

> <smiles>
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3.OC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Escitalopram oxalate",219861-08-2,219861082,Lexapro,Cipralex,"Escitalopram (oxalate)","(S)-Citalopram Oxalate","(S)Citalopram Oxalate","(S)-(+)Citalopram oxalate","(S)(+)Citalopram oxalate","(S)-(+)
-Citalopram Oxalate","(S)(+)Citalopram Oxalate",UNII-5U85DBW7LO,UNII5U85DBW7LO,5U85DBW7LO,"Lu 26-054-0","Lu 260540",C22H23FN2O5,Esertia,Seroplex,NCGC00095903-,NCGC00095903,SAM001246668,Prestw-1271,CPD
000469191,Escitalopram}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{146571}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3092   -8.3134    0.0000 C   0  0
    4.8092   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
    7.0570   -9.6146    0.0000 C   0  0
    8.5570   -9.6172    0.0000 N   0  0
    6.3052  -10.9126    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2947    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -2.6009    2.9941    0.0000 C   0  0
   -2.5962    1.4933    0.0000 C   0  0
   -3.8931    0.7380    0.0000 C   0  0
   -5.1947    1.4836    0.0000 O   0  0
   -3.8885   -0.7620    0.0000 O   0  0
   -1.3069    5.2503    0.0000 C   0  0
   -0.0115    6.0065    0.0000 C   0  0
   -0.0188    7.5065    0.0000 C   0  0
   -1.3214    8.2503    0.0000 C   0  0
   -2.6168    7.4940    0.0000 C   0  0
   -2.6096    5.9940    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19903

> <plate>
PLATE 011

> <well>
I7

> <supplier_cmpd_name>
Dabigatran etexilate

> <ctcr_id>
7484

> <supplier_cmpd_id>
T0389

> <smiles>
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4

> <pd_targets>
{F2,PLG,NQO2,HPN,PLAT,PRSS1,PRSS2,PRSS3,F10,PROC,SLC47A2,SLC47A1,SLC22A2}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,Oxidoreductase,"Electrochemical transporter","Serine protease","SLC superfamily of solute carriers","Serine protease PA clan","SLC47 family of multidrug and toxin extrusio
n transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organi
c cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Signal Transduction","Metabolism of proteins","Transport of small molecules","Diseases of hemostasis","Platelet activation","signaling and aggregation","Biological oxid
ations","Signaling by Receptor Tyrosine Kinases","Post-translational protein modification","SLC-mediated transmembrane transport","Defects of contact activation system (CAS) and kallikrein/kinin syste
m (KKS)","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Signaling by MET","Signaling by PDGF","Gamma carboxylation","hypusine formation and arylsulfatase ac
tivation","Transport of bile salts and organic acids","metal ions and amine compounds","Defective factor VIII causes hemophilia A","Platelet degranulation","MET Receptor Activation","Defective factor 
IX causes hemophilia B",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Organic cation/anion/zwitterion transport","Defective F8 cleavage by thrombin","Defective F9 variant do
es not activate FX","Gamma-carboxylation of protein precursors","Organic cation transport"}

> <broad_targets>
{F2}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{A815190,Dabigatran,211914-51-1,211914511,"BIBR 953",BIBR-953,BIBR953,CHEBI:70752,"BIBR 953 (Dabigatran, Pradaxa)",UNII-I0VM4M70GC,UNIII0VM4M70GC,I0VM4M70GC,"BIBR 953 ZW",CHEMBL48361,C25H25N7O3,121060
8-88-0,1210608880,Dabigatran-(13C6),Dabigatran(13C6),"Dabigatran-D3 solution","DabigatranD3 solution","Dabigatran (USAN/INN)",T6295,S2196,"Dabigatran Etexilate"}

> <pdid>
PD012976

> <targets>
{Thrombin}

> <classes>
{}

> <pubchem_cids>
{216210}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.9002   -5.2509    0.0000 O   0  0
   -5.2003   -5.9990    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2998   -3.7531    0.0000 O   0  0
   -1.3020   -5.2531    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22  8  1  0
 22 13  1  0
 21 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19904

> <plate>
PLATE 011

> <well>
I8

> <supplier_cmpd_name>
(+)-Isocorydine hydrochloride

> <ctcr_id>
2096

> <supplier_cmpd_id>
T4291

> <smiles>
COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O

> <pd_targets>
{KDM4E,LEF,CYP1A2,HSD17B10,CYP3A4,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Cytochrome P450",Oxidoreductase,Hydrolase,"Lysine demethylase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Jumonji domain-
containing","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Metallo protease M34 family","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Uptake and actions of bacterial toxins","Phase I - Functionalizatio
n of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type
","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteanine,"Luteanine (aporphine)",Izokoridin,(+)-(S)-Isocorydine,(+)(S)Isocorydine,Artabotrin,Artabotrine,Luteanin,d-Isocorydine,dIsocorydine,36284-37-4,36284374,NSC32979,S-(+)-Isocorydine,S(+)Isocor
ydine,dl-Isocorydine,dlIsocorydine,NSC645316,(+)-S-Isocorydine,(+)SIsocorydine,"Lindcarpine,O-dimethyl-","Lindcarpine,Odimethyl",Lindcarpine,O-dimethyl-*,Odimethyl*,T2832,T4291,"NSC 32979",S-Isocorydi
ne(+),"(+)-Isocorydine hydrochloride"}

> <pdid>
PD001550

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{48704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   11.6915   -3.7599    0.0000 C   0  0
   10.3939   -3.0073    0.0000 C   0  0  2  0  0  0
    9.0934   -3.7547    0.0000 C   0  0
    7.7958   -3.0021    0.0000 C   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0994   -0.7547    0.0000 C   0  0  2  0  0  0
   10.3969   -1.5073    0.0000 C   0  0
    9.0993    0.7461    0.0000 C   0  0
   10.3986    1.4958    0.0000 O   0  0
    7.8007    1.4969    0.0000 O   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4994    0.7484    0.0000 O   0  0
    5.1988   -1.5013    0.0000 C   0  0  2  0  0  0
    5.1953   -3.0021    0.0000 C   0  0
    3.8942   -3.7503    0.0000 C   0  0
    3.8907   -5.2511    0.0000 C   0  0
    2.5897   -5.9993    0.0000 N   0  0
    2.5862   -7.5001    0.0000 C   0  0
    3.8837   -8.2528    0.0000 N   0  0
    1.2858   -8.2479    0.0000 N   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 25  1  0
 35 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19905

> <plate>
PLATE 011

> <well>
I9

> <supplier_cmpd_name>
Argatroban

> <ctcr_id>
5011

> <supplier_cmpd_id>
T0155

> <smiles>
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)c2cccc3CC(C)CNc23

> <pd_targets>
{F2,PRSS1,PLAT,F10,PRSS2,PRSS3,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Cell Cycle","Diseases of hemostasis","Metabolism of vitamins and cofactors","Signaling by Receptor Tyrosine Kinases",Mitotic,"Defects of contact activation s
ystem (CAS) and kallikrein/kinin system (KKS)","Metabolism of water-soluble vitamins and cofactors","Signaling by PDGF","M Phase","Defective factor VIII causes hemophilia A","Cobalamin (Cbl","vitamin 
B12) transport and metabolism","Defective factor IX causes hemophilia B","Mitotic Metaphase and Anaphase","Defective F8 cleavage by thrombin","Defective F9 variant does not activate FX","Mitotic Anaph
ase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{F2}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{argatroban,74863-84-6,74863846,"Argatroban anhydrous",MCI-9038,MCI9038,MD-805,MD805,"Argatroban hydrate",GN-1600,GN1600,C23H36N6O5S,"Argatroban Injection",DK-7419,DK7419,CHEMBL1166,"74863-84-6 (anhyd
rous)","74863846 (anhydrous)","Argatroban In Sodium Chloride","Argatroban (INN:JAN)",Argatrobanum,Arga,T0155,SAM001246661,Prestw-1228,Argatroban,CPD000466348}

> <pdid>
PD003142

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{92722}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    4.6379    5.2745    0.0000 O   0  0
    4.3481    3.8028    0.0000 C   0  0
    2.9286    3.3180    0.0000 C   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 C   0  0
    3.1796   -0.5190    0.0000 S   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
    5.1878    1.3442    0.0000 C   0  0
    5.4777    2.8159    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19906

> <plate>
PLATE 011

> <well>
I10

> <supplier_cmpd_name>
kb NB 142-70

> <ctcr_id>
11451

> <supplier_cmpd_id>
T2062

> <smiles>
Oc1cc2c(sc3c2SCCNC3=O)cc1

> <pd_targets>
{PRKD3,PRKD1,PRKD2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PKD family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","Protein kinase D (PKD) family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Sphingolipid de novo biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"B NB 1427","kb NB 142-70","kb NB 14270",1233533-04-4,1233533044,kb-NB142-70,kbNB14270,"3,4-Dihydro-9-hydroxy-(1)benzothieno(2,3-f)-1,4-thiazepin-5(2H)-one","3,4Dihydro9hydroxy(1)benzothieno(2,3f)1,4
thiazepin5(2H)one",CHEMBL1672571,"3,4-Dihydro-9-hydroxy-(1)benzothieno-(2,3-f)-1,4-thiazepin-5(2H)-one",9-hydroxy-3,9hydroxy3,4-dihydro-2H-(1)benzothiolo(2,4dihydro2H(1)benzothiolo(2,3-,3,T2062}

> <pdid>
PD012564

> <targets>
{PKD1,PKD2,PKD3,PKD}

> <classes>
{Apoptosis}

> <pubchem_cids>
{45258277}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19907

> <plate>
PLATE 011

> <well>
I11

> <supplier_cmpd_name>
Ozagrel hydrochloride

> <ctcr_id>
1846

> <supplier_cmpd_id>
T6625

> <smiles>
Cl.OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{"ozagrel hydrochloride",78712-43-3,78712433,"OZAGREL HCl",UNII-W222U960HS,UNIIW222U960HS,"OKY 046","(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride","(E)3(4((1HImidazol1yl)methyl
)phenyl)acrylic acid hydrochloride",OKY-046,OKY046,CHEBI:31954,W222U960HS,"Ozagrel (hydrochloride)",DSSTox_CID_25506,DSSToxCID25506,DSSTox-CID-25506,"DSSTox CID 25506",DSSTox_RID_80920,DSSToxRID80920,
DSSTox-RID-80920,"DSSTox RID 80920",DSSTo,T6625,SAM001246593,Prestw-979,"Ozagrel hydrochloride",CPD000469164}

> <pdid>
PD000221

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50987034,6438130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 Si  0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19908

> <plate>
PLATE 011

> <well>
I12

> <supplier_cmpd_name>
kb-NB77-78

> <ctcr_id>
11428

> <supplier_cmpd_id>
T1808

> <smiles>
CC(C)(C)[Si](C)(C)Oc1cc2c(cc1)oc(=O)c1c2CCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BNB777,kb-NB77-78,kbNB7778,1350622-33-1,1350622331,C18H25NO3Si,SCHEMBL9904020,BCP09959,3759AH,MFCD28167802,s6532,AKOS026750219,ZINC214464031,CS-3265,CS3265,HY-16698,HY16698,"9-((TERT-BUTYLDIMETHYLSIL
YL)OXY)-1H,2H,3H,4H-CHROMENO(3,4-B)PYRIDIN-5-ONE","9((TERTBUTYLDIMETHYLSILYL)OXY)1H,2H,3H,4HCHROMENO(3,4B)PYRIDIN5ONE",T1808}

> <pdid>
PD055846

> <targets>
{PKD1,Others}

> <classes>
{Apoptosis,Others}

> <pubchem_cids>
{78357823}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19909

> <plate>
PLATE 011

> <well>
I13

> <supplier_cmpd_name>
Ozagrel

> <ctcr_id>
7205

> <supplier_cmpd_id>
T6236

> <smiles>
OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{82571-53-7,82571537,"Ozagrel (INN)",OKY-046,OKY046,"(E)-3-(4-(imidazol-1-ylmethyl)phenyl)prop-2-enoic acid","(E)3(4(imidazol1ylmethyl)phenyl)prop2enoic acid","Ozagrel free acid",UNII-L256JB984D,UNIIL
256JB984D,"(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID","(E)3(4((1HIMIDAZOL1YL)METHYL)PHENYL)ACRYLIC ACID",KCT-0809,KCT0809,CHEMBL11662,L256JB984D,"82571-53-7 (free ba","82571537 (free ba",
S2496,Ozagrel}

> <pdid>
PD000221

> <targets>
{"Factor Xa"}

> <classes>
{}

> <pubchem_cids>
{5282440}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.3882    2.1623    0.0000 O   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -0.2015    3.2154    0.0000 C   0  0
    0.7681    4.3584    0.0000 C   0  0
    0.2621    5.7704    0.0000 C   0  0
   -1.2138    6.0383    0.0000 C   0  0
   -2.1837    4.8940    0.0000 C   0  0
    1.2320    6.9147    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  1  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19910

> <plate>
PLATE 011

> <well>
I14

> <supplier_cmpd_name>
CID755673

> <ctcr_id>
11438

> <supplier_cmpd_id>
T2458

> <smiles>
C1Cc2c(C(=O)NC1)oc1c2cc(cc1)O

> <pd_targets>
{HTT,RORC,PRKD1,STK33,PRKD2,PRKD3,CDK7,GSK3B,PLK1,LMNA,ALDH1A1,CDK5,CDK5R1,PKD2,DYRK1A}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Other nuclear protein","Ion channel","Nuclear receptor",Kinase,Oxidoreductase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 1",
"Protein Kinase","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","CMGC protein kinase group","Other protein kinase group","Nuclear hor
mone receptor subfamily 1 group F member 3","CAMK protein kinase PKD family","CAMK protein kinase unique family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Other protein kinase
 PLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-de
pendent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Transient Receptor Potential channels","Protein kinase D (PKD) family","CAMK-unique family","Cyclin-depende
nt kinase (CDK) family","Glycogen synthase kinase (GSK) family","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CDK7 subfamily","GSK subfamily",
"Polo-like kinase (PLK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Organelle biogenesis and maintenance","RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease",Mitotic,"Biologi
cal oxidations","Cilium Assembly","Generic Transcription Pathway","Sphingolipid metabolism","HIV Infection","SARS-CoV Infections","Mitotic G2-G2/M phases","M Phase","Phase I - Functionalization of com
pounds","Cargo trafficking to the periciliary membrane","Mitotic G1 phase and G1/S transition","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Sphingolipid de novo biosynt
hesis","HIV Life Cycle","SARS-CoV-1 Infection","G2/M Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","VxPx cargo-targeting to cilium","G0 and Early G1","Regulation of MECP2 expression
 and activity","RUNX3 Regulates Immune Response and Cell Migration","Late Phase of HIV Life Cycle","SARS-CoV-1 Genome Replication and Transcription","Centrosome maturation","Mitotic Anaphase","Transcr
iption of the HIV genome","Replication of the SARS-CoV-1 genome","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly","HIV Transcr
iption Elongation","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex con
taining HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{521937-07-5,521937075,CID755673,"CID 755673",cid-755673,cid755673,"7-Hydroxy-2,3,4,5-tetrahydro-1H-benzofuro(2,3-c)azepin-1-one","7Hydroxy2,3,4,5tetrahydro1Hbenzofuro(2,3c)azepin1one",MLS000043346,"2
,3,4,5-Tetrahydro-7-hydroxy-1H-benzofuro(2,3-c)azepin-1-one","2,3,4,5Tetrahydro7hydroxy1Hbenzofuro(2,3c)azepin1one",7-hydroxy-2,7hydroxy2,3,4,5-tetrahydro-(1)benzofuro(2,5tetrahydro(1)benzofuro(2,3-c)
azepin-1-on,3c)azepin1on,T2458}

> <pdid>
PD010243

> <targets>
{PKD1,PKD2,PKD3}

> <classes>
{Apoptosis}

> <pubchem_cids>
{755673}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.8211    4.6570    0.0000 N   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 C   0  0
   -6.0500    7.3933    0.0000 C   0  0
   -6.6623    8.7626    0.0000 C   0  0
   -8.1544    8.9169    0.0000 C   0  0
   -9.0340    7.7020    0.0000 C   0  0
   -8.4217    6.3326    0.0000 C   0  0
   -9.3014    5.1177    0.0000 O   0  0
  -10.5268    7.8564    0.0000 C   0  0
  -11.1415    9.2248    0.0000 C   0  0
  -12.6337    9.3767    0.0000 C   0  0
  -13.5115    8.1604    0.0000 C   0  0
  -12.8970    6.7920    0.0000 C   0  0
  -11.4047    6.6400    0.0000 C   0  0
  -13.2514   10.7446    0.0000 C   0  0
  -14.7439   10.8944    0.0000 O   0  0
  -12.3758   11.9625    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
  3 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19911

> <plate>
PLATE 011

> <well>
I15

> <supplier_cmpd_name>
Eltrombopag

> <ctcr_id>
7490

> <supplier_cmpd_id>
T2562

> <smiles>
CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Eltrombopag,496775-61-2,496775612,Promacta,Revolade,SB497115,UNII-S56D65XJ9G,UNIIS56D65XJ9G,"Eltrombopag free base",SB-497115,CHEMBL461101,S56D65XJ9G,CHEMBL3186485,CHEBI:85010,"Eltrombopag (SB-497115
-GR)","Eltrombopag (SB497115GR)","496775-61-2 (free base)","496775612 (free base)",NCGC00274067-01,NCGC0027406701,1807882-48-9,1807882489,Eltrombopa,S2229}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{135449332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 O   0  0
   -4.8053   -4.6666    0.0000 C   0  0
   -6.2966   -4.8284    0.0000 O   0  0
   -3.9195   -5.8781    0.0000 N   0  0
   -4.5249   -7.2514    0.0000 C   0  0
   -3.6413   -8.4636    0.0000 C   0  0
   -4.2492   -9.8349    0.0000 C   0  0
   -5.7407   -9.9941    0.0000 C   0  0
   -6.3517  -11.3650    0.0000 C   0  0
   -7.8443  -11.5221    0.0000 N   0  0
   -8.4570  -12.8913    0.0000 C   0  0
   -9.9491  -13.0454    0.0000 C   0  0
  -10.8285  -11.8303    0.0000 O   0  0
  -10.2159  -10.4611    0.0000 C   0  0
   -8.7239  -10.3070    0.0000 C   0  0
   -6.6244   -8.7820    0.0000 C   0  0
   -6.0165   -7.4107    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19912

> <plate>
PLATE 011

> <well>
I16

> <supplier_cmpd_name>
CID-2011756

> <ctcr_id>
11445

> <supplier_cmpd_id>
T1863

> <smiles>
Clc1cccc(c1)c1ccc(o1)C(=O)Nc1ccc(CN2CCOCC2)cc1

> <pd_targets>
{HPGD,L3MBTL1,ALDH1A1,ARFGAP1,KMT2A,MEN1,FTL,PRKD1,HSD17B10,TSHR,MAPK1,MAPT,LEF,AMPC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Protease,Reader,Oxidoreductase,Kinase,"Cysteine protease","Methyl-lysine/arginine binding protein",Bromodomain,"Protein Kinase","Cysteine protease
 CA clan","MBT domain","CAMK protein kinase group","Cysteine protease C1A family","CAMK protein kinase PKD family","Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor",H
ydrolase,"Peptide receptor (family A GPCR)","Metallo protease","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","CMGC protein kinase MAPK family","Metallo protease M34 f
amily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","Prostaglandin synthases","CAMK: Calcium/calmodulin-dependent protein kinases","Protein kinase D (PKD) family",Receptors,"G protein-coupled recept
ors","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Membrane Trafficking","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Generic Transcription Pathway","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Sphingolipid metabolism","Biosynthesis of DHA-d
erived SPMs","Transcriptional Regulation by TP53","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Sphingolipid de novo biosynthesis","Biosynthesis of D-series resolvins","Regulation of TP53
 Activity","Regulation of TP53 Activity through Methylation",Disease,"Immune System","Neuronal System","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Transmis
sion across Chemical Synapses","Branched-chain amino acid catabolism","Leishmania infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and
 actions of bacterial toxins","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax tox
ins","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytoki
nes production","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PKD1}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{ID201175,638156-11-3,638156113,CID-2011756,CID2011756,"CID 2011756",5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide,5(3chlorophenyl)N(4(morpholinomethyl)phenyl)furan2carboxamide,
5-(3-chlorophenyl)-N-(4-(morpholin-4-ylmethyl)phenyl)furan-2-carboxamide,5(3chlorophenyl)N(4(morpholin4ylmethyl)phenyl)furan2carboxamide,MLS000557592,5-(3-Chlorophenyl)-N-(4-(morpholinometh,5(3Chlorop
henyl)N(4(morpholinometh,T1863}

> <pdid>
PD012863

> <targets>
{PKD}

> <classes>
{Apoptosis}

> <pubchem_cids>
{2011756}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9799    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.8211    4.6570    0.0000 N   0  0
   -6.3142    4.8094    0.0000 N   0  0
   -6.9296    6.1782    0.0000 C   0  0
   -6.0500    7.3933    0.0000 C   0  0
   -6.6623    8.7626    0.0000 C   0  0
   -8.1544    8.9169    0.0000 C   0  0
   -9.0340    7.7020    0.0000 C   0  0
   -8.4217    6.3326    0.0000 C   0  0
   -9.3014    5.1177    0.0000 O   0  0
  -10.5268    7.8564    0.0000 C   0  0
  -11.1415    9.2248    0.0000 C   0  0
  -12.6337    9.3767    0.0000 C   0  0
  -13.5115    8.1604    0.0000 C   0  0
  -12.8970    6.7920    0.0000 C   0  0
  -11.4047    6.6400    0.0000 C   0  0
  -13.2514   10.7446    0.0000 C   0  0
  -14.7439   10.8944    0.0000 O   0  0
  -12.3758   11.9625    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
    7.6987    4.8563    0.0000 C   0  0
    6.3987    5.6063    0.0000 C   0  0
    5.0994    4.8568    0.0000 O   0  0
    8.9980    5.6059    0.0000 N   0  0
   14.0987    4.8563    0.0000 C   0  0
   12.7987    5.6063    0.0000 C   0  0
   11.4994    4.8568    0.0000 O   0  0
   15.3980    5.6059    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
  3 33  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19913

> <plate>
PLATE 011

> <well>
I17

> <supplier_cmpd_name>
Eltrombopag Olamine

> <ctcr_id>
12785

> <supplier_cmpd_id>
T6825

> <smiles>
Cc1c(cc(cc1)n1c(=O)c(c([nH]1)C)N/N=C/1\C=CC=C(C1=O)c1cc(ccc1)C(=O)O)C.C(CO)N.C(CO)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eltrombopag olamine",496775-62-3,496775623,Revolade,UNII-4U07F515LG,UNII4U07F515LG,"Eltrombopag (Olamine)",Promacta,"496775-62-3 (olamine)","496775623 (olamine)",SB-497115-GR,SB497115GR,"EltroMbopag
 diethanolaMine salt",4U07F515LG,"Eltrombopag diethanolamine salt;SB-497115GR","Eltrombopag diethanolamine salt;SB497115GR",SB-497115,SB497115,El,T6825,"Eltrombopag Olamine"}

> <pdid>
PD046136

> <targets>
{"Thrombopoietin receptor"}

> <classes>
{Others}

> <pubchem_cids>
{135449331}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -1.3041    5.2624    0.0000 O   0  0
   -2.6113    7.5082    0.0000 N   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3199    9.7648    0.0000 C   0  0
   -0.0239   10.5202    0.0000 O   0  0
   -2.6217   10.5099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19914

> <plate>
PLATE 011

> <well>
I18

> <supplier_cmpd_name>
Sivelestat

> <ctcr_id>
11267

> <supplier_cmpd_id>
T6986

> <smiles>
CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(=O)O

> <pd_targets>
{ELANE,PRTN3,CELA1,CELA2A}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Cytokine Signaling in Immune system","Complement cascade","Signaling by Interleukins","Regulation of Complement cascade","Other interleukin signaling"}

> <broad_targets>
{CELA1,ELANE}

> <broad_moa>
{"elastase inhibitor"}

> <synonyms>
{Sivelestat,127373-66-4,127373664,Ono-5046,Ono5046,ONO5046,LY544349,"Sivelestat (ONO-5046)","Sivelestat (ONO5046)",UNII-DWI62G0P59,UNIIDWI62G0P59,"Sivelestat  free acid",C20H22N2O7S,EI546,CHEMBL76688,
DWI62G0P59,"127373-66-4 (free acid)","127373664 (free acid)",EI546;LY544349;ONO5046,2-(2-(4-(pivaloyloxy)phenylsulfonamido)b,2(2(4(pivaloyloxy)phenylsulfonamido)b,T6986}

> <pdid>
PD014273

> <targets>
{"neutrophil elastase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{107706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
   14.1971   -0.3746    0.0000 O   0  0
   12.8980    0.3754    0.0000 C   0  0
   12.8980    1.8754    0.0000 C   0  0
   11.5990    2.6254    0.0000 C   0  0
   10.2999    1.8754    0.0000 C   0  0
    9.0009    2.6254    0.0000 O   0  0
   10.2999    0.3754    0.0000 C   0  0
   11.5990   -0.3746    0.0000 C   0  0
    9.0002   -0.3750    0.0000 S   0  0
    9.0007   -1.8750    0.0000 O   0  0
    7.7007    0.3742    0.0000 O   0  0
    7.7015   -1.1256    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19915

> <plate>
PLATE 011

> <well>
I19

> <supplier_cmpd_name>
Etamsylate

> <ctcr_id>
5449

> <supplier_cmpd_id>
T0002

> <smiles>
CCNCC.Oc1ccc(O)c(c1)[S](O)(=O)=O

> <pd_targets>
{LMNA,HSD17B10,HIF1A,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Cellular responses to external stimuli",Mitotic,"Metabolism of amino acids and derivatives","Cellular responses to stress","Metabolism of lipids","M Phase","Branched-chain am
ino acid catabolism","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"hemostatic agent"}

> <synonyms>
{RESTW101,Etamsylate,ETHAMSYLATE,2624-44-4,2624444,UNII-24YL531VOH,UNII24YL531VOH,"MD 141","Benzenesulfonic acid, 2,5-dihydroxy-, compd. with N-ethylethanamine (1:1)","Benzenesulfonic acid, 2,5dihydro
xy, compd. with Nethylethanamine (1:1)","Ethamsylate (USAN)","diethylamine 2,5-dihydroxybenzenesulfonate","diethylamine 2,5dihydroxybenzenesulfonate","E 141",Cyclonamine,Aglumin,24YL531VOH,Alto,T0002,
S4152,Prestw-1015,Ethamsylate}

> <pdid>
PD013182

> <targets>
{Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{17506}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.7701   -4.8981    0.0000 N   0  0
    0.7625   -6.0093    0.0000 N   0  0
   -0.6056   -5.3944    0.0000 C   0  0
   -0.4436   -3.9032    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19916

> <plate>
PLATE 011

> <well>
I20

> <supplier_cmpd_name>
AA26-9

> <ctcr_id>
12786

> <supplier_cmpd_id>
T3990

> <smiles>
O=C(N1CCCC1)N2N=NC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{A26,AA26-9,AA269,1312782-34-5,1312782345,pyrrolidin-1-yl(triazol-1-yl)methanone,pyrrolidin1yl(triazol1yl)methanone,"Pyrrolidin-1-yl(1H-1,2,3-triazol-1-yl)methanone","Pyrrolidin1yl(1H1,2,3triazol1yl)m
ethanone",BCP20643,EX-A4228,EXA4228,MFCD28386498,ZINC198007068,CS-6521,CS6521,AK688602,BS-15175,BS15175,HY-18522,HY18522,"1-(Pyrrolidine-1-carbonyl)-1H-1,2,3-triazole","1(Pyrrolidine1carbonyl)1H1,2,3t
riazole",SR-020,SR020,T3990}

> <pdid>
PD065020

> <targets>
{serine hydrolase,Phospholipase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46829239}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 S   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19917

> <plate>
PLATE 011

> <well>
I21

> <supplier_cmpd_name>
PX-12

> <ctcr_id>
8307

> <supplier_cmpd_id>
T2283

> <smiles>
CCC(C)SSc1[nH]ccn1

> <pd_targets>
{TXNRD1,REP,TXN}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Leishmania infection","Transcriptional Regulati
on by TP53","SARS-CoV-2 Infection","Cell recruitment (pro-inflammatory response)","TP53 Regulates Metabolic Genes","SARS-CoV-2 Genome Replication and Transcription","Purinergic signaling in leishmania
sis infection","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{CNR1,TXN}

> <broad_moa>
{"thioredoxin inhibitor"}

> <synonyms>
{X1,PX-12,PX12,141400-58-0,141400580,2-(sec-butyldisulfanyl)-1h-imidazole,2(secbutyldisulfanyl)1himidazole,"PX 12",2-(butan-2-yldisulfanyl)-1H-imidazole,2(butan2yldisulfanyl)1Himidazole,IV-2,IV2,2-((1
-methylpropyl)dithio)-1H-imidazole,2((1methylpropyl)dithio)1Himidazole,"1-Methylpropyl-2-imidazolyl disulfide","1Methylpropyl2imidazolyl disulfide",2-((1-Methylpropyl)dithio)-1H-imidazole,2((1Methylpr
opyl)dithio)1Himidazole,CHEMBL406050,1H-Imidaz,1HImidaz,T2283,2954,M5324}

> <pdid>
PD003683

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{219104}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.5031    0.7404    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2121    2.9956    0.0000 C   0  0
    6.4271    3.8534    0.0000 C   0  0
    5.9659    5.2808    0.0000 C   0  0
    4.4659    5.2832    0.0000 C   0  0
    4.0000    3.8574    0.0000 S   0  0
    3.9046    0.7483    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    2.5875   -5.9994    0.0000 C   0  0
    5.1854   -6.0076    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
 26 27  1  0
 27 18  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19918

> <plate>
PLATE 011

> <well>
I22

> <supplier_cmpd_name>
ML281

> <ctcr_id>
12787

> <supplier_cmpd_id>
T3423

> <smiles>
O=C(c1cccs1)Nc1ccc(C(C)C)cc1c1nc2c(cccc2)[nH]c1=O

> <pd_targets>
{STK33}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase unique family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-unique family"}

> <pathway_reactome>
{}

> <broad_targets>
{STK33}

> <broad_moa>
{"serine/threonine kinase inhibitor"}

> <synonyms>
{ML281,1404437-62-2,1404437622,ML-281,"ML 281",CHEMBL2204239,N-(2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl)-2-thiophenecarboxamide,N(2(3oxo4Hquinoxalin2yl)4propan2ylphenyl)2thiophenecarboxamide,
bg-stk33-59,bgstk3359,MLS003876599,BRD8942,EX-A996,EXA996,CHEBI:125325,BCP17565,BRD-8942,BDBM50400664,MFCD25976601,ZINC95561917,AKOS024458394,T3423}

> <pdid>
PD015882

> <targets>
{"Other Kinases",STK33}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{53377448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.2008   -2.9882    0.0000 N   0  0
    6.5021   -3.7360    0.0000 C   0  0
    7.8012   -2.9860    0.0000 C   0  0
    9.1002   -3.7360    0.0000 C   0  0
    9.1002   -5.2360    0.0000 C   0  0
    7.8012   -5.9860    0.0000 C   0  0
    6.5021   -5.2360    0.0000 C   0  0
   10.4000   -5.9865    0.0000 C   0  0
   11.6990   -6.7365    0.0000 N   0  0
    3.9073   -5.2404    0.0000 N   0  0
    2.6108   -5.9949    0.0000 C   0  0
    2.6160   -7.4949    0.0000 N   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 Br  0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  3  0
 12 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 10  1  0
 25 26  1  0
  4 27  1  0
 27 28  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19919

> <plate>
PLATE 011

> <well>
J3

> <supplier_cmpd_name>
Etravirine

> <ctcr_id>
4263

> <supplier_cmpd_id>
T2551

> <smiles>
Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N

> <pd_targets>
{"REVERSE TRANSCRIPTASE",ABCB1,ABCG2,ABCC3,GAG-POL,ABCC2,ABCC1,KCNH2,POL}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Ion channel","Primary active transporter",Protease,"Voltage-gated ion channel",Hydrolase,"ATP-binding cassette","Cysteine protease","Potassium channels","AB
CB subfamily","ABCG subfamily","ABCC subfamily","Cysteine protease CA clan","Voltage-gated potassium channel","Cysteine protease C1A family"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","ABCG subfamily","ABCC subfamily","Potassium channels","Voltage-gated potassium cha
nnels"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Abacavir transport and metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Cardiac conduction","Abacavir transmembrane transport","M
etabolism of steroids","ABC transporter disorders","Fatty acid metabolism","Phase 3 - rapid repolarisation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Arachidonic acid metaboli
sm","Recycling of bile acids and salts","Synthesis of Leukotrienes (LT) and Eoxins (EX)"}

> <broad_targets>
{CYP2C19,CYP2C9,CYP3A4}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Etravirine,269055-15-4,269055154,Intelence,"Etravirine (TMC125)",TMC-125,TMC125,"TMC 125",R165335,R-165335,UNII-0C50HW4FO1,UNII0C50HW4FO1,C20H15BrN6O,0C50HW4FO1,CHEMBL308954,CHEBI:63589,1142095-93-9,
1142095939,65B,Intelence(TM),"DAPY deriv","Intelence (TN)","Diaminopyrimidine deriv",T2551,S3080}

> <pdid>
PD005642

> <targets>
{"Reverse Transcriptase"}

> <classes>
{Microbiology}

> <pubchem_cids>
{193962}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    5.2107    7.4939    0.0000 C   0  0
    5.2073    5.9939    0.0000 N   0  0
    3.9066    5.2468    0.0000 C   0  0
    3.9032    3.7468    0.0000 C   0  0
    5.2006    2.9938    0.0000 N   0  0
    6.5013    3.7410    0.0000 C   0  0
    6.5047    5.2410    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    6.4982    0.7422    0.0000 C   0  0
    5.1998   -3.0078    0.0000 O   0  0
    6.5001   -3.7572    0.0000 C   0  0
    6.5023   -5.2572    0.0000 F   0  0
    7.7983   -3.0057    0.0000 F   0  0
    7.8001   -4.5055    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 N   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -6.4775   -1.4442    0.0000 C   0  0
   -7.4798   -2.5602    0.0000 O   0  0
   -6.9433   -0.0184    0.0000 N   0  0
   -1.9091   -4.0818    0.0000 C   0  0
   -2.3746   -5.5086    0.0000 C   0  0
   -1.3730   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19920

> <plate>
PLATE 011

> <well>
J4

> <supplier_cmpd_name>
NMS-P937

> <ctcr_id>
11624

> <supplier_cmpd_id>
T6247

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)OC(F)(F)F)Nc1ncc2CCc3c(c2n1)n(nc3C(=O)N)CCO

> <pd_targets>
{PLK1,FLT3,MELK,PLK2,PLK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","CAMK protei
n kinase CAMK1 family","CAMK protein kinase MELK subfamily","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","CAMK-like (CAMKL)
 family","Polo-like kinase (PLK) family","Receptor tyrosine kinases (RTKs)","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M p
hases","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","G2/M Transition","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Transcr
iptional Regulation by TP53","Centrosome maturation","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","PI3K Cascade","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from
 mitotic centrosomes"}

> <broad_targets>
{FLT3,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{MSP93,NMS-1286937,NMS1286937,1034616-18-6,1034616186,NMS-P937,NMSP937,Onvansertib,"NMS-P937 (NMS1286937)","NMSP937 (NMS1286937)",UNII-67RM91WDHQ,UNII67RM91WDHQ,"Onvansertib free base",67RM91WDHQ,CHEM
BL1738758,PCM-075,PCM075,"Onvansertib (USAN)","NMS 1286937",GTPL7918,"NMS P937",SCHEMBL1228019,C24H27F3N8O3,HMS3653G0,T6247}

> <pdid>
PD012524

> <targets>
{PLK,PLK1,PLK2,PLK3,Apoptosis,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49792852}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  2  0  0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 C   0  0
    3.1194    6.3435    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  2  3
 11  5  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19921

> <plate>
PLATE 011

> <well>
J5

> <supplier_cmpd_name>
Stavudine

> <ctcr_id>
6699

> <supplier_cmpd_id>
T1404

> <smiles>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <pd_targets>
{BLM,POLB,CHRM1,ALB,"REVERSE TRANSCRIPTASE",POL,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Ac
etylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Metabolism,"Cell Cycle","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by GPCR","Metabolism of lipids",Mitotic,"Biological oxidations","Homology
 Directed Repair","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Metabolism of steroids","M Phase","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR
) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Mitotic 
Metaphase and Anaphase","Ethanol oxidation","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Amine ligand-binding receptors","Recycling of bile acids and 
salts","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{3056-17-5,3056175,sanilvudine,Zerit,"2',3'-Didehydro-3'-deoxythymidine","2',3'Didehydro3'deoxythymidine","Zerit Xr",BMY-27857,BMY27857,Estavudina,Stavudinum,"Stavudinum (INN-Latin)","Stavudinum (INNL
atin)","2',3'-Anhydrothymidine","2',3'Anhydrothymidine","Estavudina (INN-Spanish)","Estavudina (INNSpanish)",d4T,"Thymidine, 2',3'-didehydro-3'-deoxy-","Thymidine, 2',3'didehydro3'deoxy",3'-Deoxy,3'De
oxy,SAM002589948,SAM001246729,Prestw-1279,CPD000673569,CPD000058350,Stavudine}

> <pdid>
PD001676

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{18283}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 O   0  0
   -7.8026   -1.5057    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3929    6.0001    0.0000 C   0  0
  -10.3908    7.5009    0.0000 C   0  0
  -11.6890    8.2540    0.0000 C   0  0
  -11.6891    9.7540    0.0000 C   0  0
  -12.9881   10.5040    0.0000 C   0  0
  -12.9851   12.0048    0.0000 O   0  0
  -11.6850   12.7530    0.0000 C   0  0
  -14.2872    9.7540    0.0000 C   0  0
  -15.5885   10.5017    0.0000 O   0  0
  -16.8865    9.7499    0.0000 C   0  0
  -14.2872    8.2540    0.0000 C   0  0
  -12.9881    7.5040    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987    5.6236    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 13 28  1  0
 28 29  2  0
 29  8  1  0
  5 30  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19922

> <plate>
PLATE 011

> <well>
J6

> <supplier_cmpd_name>
SBE 13 hydrochloride

> <ctcr_id>
11415

> <supplier_cmpd_id>
T2271

> <smiles>
Clc1ncc(COc2c(OC)cc(CNCCc3cc(OC)c(OC)cc3)cc2)cc1.Cl

> <pd_targets>
{FTL}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{1052532-15-6,1052532156,"SBE13 hydrochloride","SBE 13 hydrochloride","SBE 13 HCl","SBE13 (Hydrochloride)","SBE-13 HCl","SBE13 HCl",MLS000538104,C24H27ClN2O4.ClH,"SBE-13 HCl;SBE13 HCl","SBE13 HCl;SBE1
3 HCl",CHEMBL1584055,SCHEMBL18797681,AOB6814,DTXSID10474576,EX-A81,EXA81,T2271}

> <pdid>
PD070066

> <targets>
{"Polo-like Kinase",PLK1,PLK2,PLK3,Apoptosis,Autophagy,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11948807}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
   -0.3526    8.5353    0.0000 C   0  0
    1.1153    8.8440    0.0000 C   0  0
    1.5814   10.2697    0.0000 C   0  0
    2.1178    7.7271    0.0000 O   0  0
    3.5865    8.0359    0.0000 C   0  0
    4.0527    9.4616    0.0000 O   0  0
    4.5890    6.9190    0.0000 C   0  0  2  0  0  0
    4.1228    5.4933    0.0000 C   0  0
    6.0577    7.2279    0.0000 N   0  0
    7.0602    6.1110    0.0000 P   0  0  2  0  0  0
    7.5257    7.5370    0.0000 O   0  0
    6.5937    4.6845    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0  2  0  0  0
    5.6608    1.8315    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    8.5286    6.4213    0.0000 O   0  0
    8.9950    7.8478    0.0000 C   0  0
   10.4622    8.1600    0.0000 C   0  0
   10.9255    9.5866    0.0000 C   0  0
    9.9216   10.7012    0.0000 C   0  0
    8.4544   10.3891    0.0000 C   0  0
    7.9912    8.9624    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19923

> <plate>
PLATE 011

> <well>
J7

> <supplier_cmpd_name>
Tenofovir alafenamide

> <ctcr_id>
11106

> <supplier_cmpd_id>
T2409

> <smiles>
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)Oc1ccccc1

> <pd_targets>
{POL,RT}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"TENOFOVIR ALAFENAMIDE",379270-37-8,379270378,GS-7340,GS7340,UNII-J4414G3BUK,UNIIJ4414G3BUK,J4414G3BUK,"Tenofovir alafenamide (free base)","379270-37-8 (free base)","379270378 (free base)","GS 7340",
383365-04-6,383365046,"Tenofovir Alafenamide (GS-7340)","Tenofovir Alafenamide (GS7340)",SCHEMBL3107149,CHEMBL2107825,C21H29N6O5P,C,T2409,"Tenofovir alafenamide"}

> <pdid>
PD009264

> <targets>
{Reverse Transcriptase,HIV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{9574768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    4.9573   -8.7775    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.0833    2.5536    0.0000 F   0  0
   -2.7307    0.4880    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 C   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4258   -9.2595    0.0000 C   0  0
   -1.9086   -9.0334    0.0000 O   0  0
    0.1197  -10.6577    0.0000 N   0  0
   -0.8177  -11.8297    0.0000 C   0  0
   -0.2746  -13.2280    0.0000 C   0  0
   -1.2138  -14.3975    0.0000 C   0  0
   -2.6963  -14.1689    0.0000 N   0  0
   -3.6356  -15.3384    0.0000 C   0  0
   -3.2395  -12.7707    0.0000 C   0  0
   -2.3002  -11.6011    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 18 24  1  0
 24  9  1  0
 24 25  2  0
 25  6  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19924

> <plate>
PLATE 011

> <well>
J8

> <supplier_cmpd_name>
RO 3280

> <ctcr_id>
11928

> <supplier_cmpd_id>
T2634

> <smiles>
COc1c(Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)ccc(c1)C(=O)NC1CCN(C)CC1

> <pd_targets>
{PLK1,FER,TTK,PLK3,PLK2,MYLK,DAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase Fer family","Other protein
 kinase TTK family","CAMK protein kinase MLCK family","CAMK protein kinase DAPK family","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","Myosin Light Chai
n Kinase (MLCK) family","Death-associated kinase (DAPK) family","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","TTK family","Fer family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Disease,"Programmed Cell Death",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Infectious dis
ease","Signaling by Rho GTPases",Apoptosis,"Mitotic G2-G2/M phases","Signaling by SCF-KIT","Generic Transcription Pathway","Leishmania infection","RHO GTPase Effectors","Caspase activation via extrins
ic apoptotic signalling pathway","G2/M Transition","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","RHO GTPases activate PAKs","Caspase activation via Dependence Recepto
rs in the absence of ligand","Centrosome maturation","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Loss of proteins required for interphase microt
ubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","CD163 mediating an anti-inflammatory response","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ro3280,1062243-51-9,1062243519,PharmaGSID_48511,PharmaGSID48511,PharmaGSID-48511,"PharmaGSID 48511",Ro5203280,CHEMBL2392553,"Ro 3280",79C,DSSTox_CID_28485,DSSToxCID28485,DSSTox-CID-28485,"DSSTox CID 
28485",DSSTox_RID_82762,DSSToxRID82762,DSSTox-RID-82762,"DSSTox RID 82762",DSSTox_GSID_48511,DSSToxGSID48511,DSSTox-GSID-48511,"DSSTox GSID 48511",GTPL9403,SCHEMBL1559146,DTXSID4048511,AOB5394,C27H35F
2N7O3,HMS3653O21,Ro-3280,BCP07189,EX-A2150,EXA2150,Tox21_303518,Tox21303518,Tox21-303518,"Tox21 303518",BDBM50435,T2634,"RO 3280"}

> <pdid>
PD010383

> <targets>
{PLK,PLK1}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{25015677}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -1.3101    6.7502    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 N   0  0
    3.9021   -3.7404    0.0000 C   0  0
    5.1977   -2.9829    0.0000 N   0  0
    5.1903   -1.4820    0.0000 C   0  0
    6.4841   -0.7230    0.0000 C   0  0
    6.4738    0.7770    0.0000 C   0  0
    5.1696    1.5180    0.0000 C   0  0
    3.8757    0.7590    0.0000 C   0  0
    3.8861   -0.7410    0.0000 C   0  0
    5.1592    3.0188    0.0000 C   0  0
    5.1488    4.5187    0.0000 N   0  0
    2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  4  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  3  0
 18 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19925

> <plate>
PLATE 011

> <well>
J9

> <supplier_cmpd_name>
Rilpivirine

> <ctcr_id>
7355

> <supplier_cmpd_id>
T2330

> <smiles>
Cc1cc(\C=C\C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2

> <pd_targets>
{"REVERSE TRANSCRIPTASE",CYP2C19,CYP2D6,CYP2C9,CYP1A2,KCNH2,GAG-POL,CYP3A4,POL,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Transcription factor","Cytochrome P450","Voltage-gated ion channel",Transferase,Hydrolase,"Nuclear receptor","Cytochrome P450 family 2","Cytochrome P450 f
amily 1","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Voltage-gated potas
sium channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Nuclear hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Potassium channels","CYP3 family","1
I. Vitamin D receptor-like receptors","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction",Disease,"Metabolism of proteins","Biological oxidations","Cardiac conduction","Infectious disease","Metabolism of lipids","Post-translational protein modification","Ph
ase I - Functionalization of compounds","Phase 3 - rapid repolarisation","HIV Infection","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Cytochrome P450 - arranged by substrat
e type","HIV Life Cycle","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins",Xenobiotics,"Early Phase of HIV Life Cycle","Biosynthesis of maresins","SUMOylation of intracell
ular receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Integration of provirus","Biosynthesis of maresin-like SPMs","2-LTR circle formation"}

> <broad_targets>
{NR1I2,SCN10A}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Rilpivirine,500287-72-9,500287729,TMC278,Edurant,"TMC 278",TMC-278,R278474,UNII-FI96A8X663,UNIIFI96A8X663,"Rilpivirine free base","R 278474",CHEBI:68606,FI96A8X663,Rilpivirine-d6,Rilpivirined6,"50028
7-72-9 (free base)","500287729 (free base)","Rilpivirine (USAN:INN)",R-278474,"HSDB 8153",Edurant(TM),T27,cc-93,cc93,S7303}

> <pdid>
PD004299

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{6451164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9978    2.9845    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -9.0964    5.2395    0.0000 N   0  0
   -7.7956    5.9881    0.0000 C   0  0
   -7.7926    7.4889    0.0000 C   0  0
   -9.0903    8.2412    0.0000 O   0  0
   -6.4925    8.2371    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  2  0
 27 15  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19926

> <plate>
PLATE 011

> <well>
J10

> <supplier_cmpd_name>
Rigosertib

> <ctcr_id>
8277

> <supplier_cmpd_id>
T6070

> <smiles>
COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1

> <pd_targets>
{PLK1,PIK3CA,F2R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,Transferase,"Family A G protein-coupled receptor","Protein Kinase","Peptide receptor (family A GPCR)","Other protein kinase group","Protease-activated receptor","Oth
er protein kinase PLK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Receptor kinases","Lipid modifying kinases","Proteinase-activated receptors","Other protein kinases",Phos
phatidylinositol-4,"5-bisphosphate 3-kinase family","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Signal Transduction",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Mitotic G2-G2/M phases","Signaling by FGFR i
n disease","GPCR ligand binding","G2/M Transition","Signaling by FGFR1 in disease","Class A/1 (Rhodopsin-like receptors)","Centrosome maturation","FGFR1 mutant receptor activation","Peptide ligand-bin
ding receptors","Loss of proteins required for interphase microtubule organization from the centrosome","Signaling by cytosolic FGFR1 fusion mutants","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"cell cycle inhibitor","PLK inhibitor"}

> <synonyms>
{Rigosertib,592542-59-1,592542591,UNII-67DOW7F9GL,UNII67DOW7F9GL,"ON 01910",ON-01910,ON01910,67DOW7F9GL,ON-01910.Na,ON01910.Na,"Rigosertib (USAN:INN)",rigosertibum,6FS,"Rigosertib (USAN)","Estybon (pr
oposed trade name)",SCHEMBL498623,SCHEMBL498624,GTPL7833,CHEMBL1241855,DTXSID3,"HY- 12037A",Rigosertib}

> <pdid>
PD003419

> <targets>
{Apoptosis,PI3K,Polo-like Kinase (PLK)}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{6918736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  6  0  0  0  0            999 V2000
   11.4000    0.3750    0.0000 Na  0  3
    8.9000    0.3750    0.0000 Na  0  3
    6.4000    0.3750    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 P   0  0
    3.8989   -0.7502    0.0000 O   0  5
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
M  CHG  6   1   1   2   1   3   1   4  -1   8  -1   9  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19927

> <plate>
PLATE 011

> <well>
J11

> <supplier_cmpd_name>
Foscarnet sodium

> <ctcr_id>
2415

> <supplier_cmpd_id>
T0220

> <smiles>
[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Foscarnet (sodium)",HY-B1318,HYB1318,NCGC00168467-01,NCGC0016846701,CS-0013080,CS0013080,"FOSCARNET SODIUM",63585-09-1,63585091,Foscavir,Triapten,"Trisodium carboxyphosphate","Trisodium phosphonofor
mate","Foscarnet sodique","Foscarneto sodico","Foscarnetum natricum",Foscarnet,T0220,1502019,"Foscarnet sodium"}

> <pdid>

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{4488958,44561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -5.8711   -8.4062    0.0000 C   0  0
   -4.8831   -8.5607    0.0000 N   0  0
   -4.3432   -9.9602    0.0000 C   0  0
   -3.9401   -7.3931    0.0000 C   0  0
   -2.4573   -7.6249    0.0000 C   0  0
   -1.5144   -6.4573    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 N   0  0
    2.9334   -7.1466    0.0000 C   0  0
    4.4158   -7.3753    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -5.2015   -2.2290    0.0000 C   0  0
   -6.1375   -1.0569    0.0000 F   0  0
   -5.5666   -3.1600    0.0000 F   0  0
   -6.6847   -2.4533    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
 29 14  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 12 34  2  0
 34  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19928

> <plate>
PLATE 011

> <well>
J12

> <supplier_cmpd_name>
MLN0905

> <ctcr_id>
4093

> <supplier_cmpd_id>
T2704

> <smiles>
CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(ccc4c3n2)C(F)(F)F)c1

> <pd_targets>
{PLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLN0905,1228960-69-7,1228960697,MLN-0905,"MLN 0905",GTPL9402,SCHEMBL2255230,CHEMBL1945805,C24H25F3N6S,DTXSID30673165,BCP05348,EX-A2105,EXA2105,2556AH,NSC767470,s2898,ZINC82157362,AKOS026750606,CCG-26
9593,CCG269593,CS-1081,CS1081,NSC-767470,PB23134,QC-9272,QC9272,"compound 12c (PMID: 220706",T2704,S2898}

> <pdid>
PD012637

> <targets>
{PLK}

> <classes>
{}

> <pubchem_cids>
{46235922}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    4.2010   -3.2956    0.0000 S   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19929

> <plate>
PLATE 011

> <well>
J13

> <supplier_cmpd_name>
Oltipraz

> <ctcr_id>
11562

> <supplier_cmpd_id>
T0153

> <smiles>
Cc1c(ssc1=S)c1nccnc1

> <pd_targets>
{REP,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transferase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Cytochrome P450","Viral protein targets","CYP1 family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Cytochrome P450 - arranged by substrate type",
"SARS-CoV-2 Genome Replication and Transcription",Xenobiotics,"Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ANG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{64224-21-1,64224211,"4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione","4methyl5(pyrazin2yl)3H1,2dithiole3thione","RP 35972",Oltiprazum,"CCRIS 4048","NSC 347901","4-Methyl-5-pyrazinyl-3H-1,2-dithio
le-3-thione","4Methyl5pyrazinyl3H1,2dithiole3thione","RP-35,972","RP35,972","BRN 0978110",UNII-6N510JUL1Y,UNII6N510JUL1Y,3H-1,3H1,2-DITHIOLE-3-THIONE,2DITHIOLE3THIONE,4-METHYL,4METHYL,T0153,Oltipraz}

> <pdid>
PD001692

> <targets>
{Reverse Transcriptase,HIF/HIF Prolyl-Hydroxylase,HIV,Keap1-Nrf2}

> <classes>
{Microbiology&Virology,Anti-infection,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{47318}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -1.3018    3.7547    0.0000 C   0  0
   -0.0012    3.0074    0.0000 C   0  0
   -1.3044    5.2547    0.0000 O   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -2.6113    7.5082    0.0000 C   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3177    9.7641    0.0000 C   0  0
   -0.0202   10.5168    0.0000 C   0  0
    1.2804    9.7695    0.0000 N   0  3
    2.5779   10.5222    0.0000 O   0  5
    1.2835    8.2695    0.0000 C   0  0
   -0.0139    7.5168    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19930

> <plate>
PLATE 011

> <well>
J14

> <supplier_cmpd_name>
HMN214

> <ctcr_id>
3513

> <supplier_cmpd_id>
T2438

> <smiles>
COc1ccc(cc1)[S](=O)(=O)N(C(C)=O)c2ccccc2C=Cc3cc[n+]([O-])cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{HMS3654N14,HMS3672K15,AKOS026750486,AK232286,DB-064912,DB064912,FT-0772787,FT0772787,Q27163286,T2438,S1485,HMN214,HMN-214}

> <pdid>
PD003390

> <targets>
{PLK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{54143018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17  8  1  0
 17 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19931

> <plate>
PLATE 011

> <well>
J15

> <supplier_cmpd_name>
Didanosine

> <ctcr_id>
4950

> <supplier_cmpd_id>
T2578

> <smiles>
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Didanosine,Prestw-153,Prestw153,CPD000058576,T2578,SAM001246673}

> <pdid>
PD000482

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 N   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -1.3127    8.2570    0.0000 O   0  0
   -1.3201    9.7570    0.0000 C   0  0
   -6.5071    8.2390    0.0000 C   0  0
   -7.8049    7.4868    0.0000 O   0  0
   -6.5102    9.7398    0.0000 N   0  0
   -7.8110   10.4884    0.0000 C   0  0
   -7.8163   11.9884    0.0000 C   0  0
   -9.1179   12.7339    0.0000 C   0  0
  -10.4143   11.9795    0.0000 C   0  0
  -10.4092   10.4795    0.0000 C   0  0
   -9.1076    9.7340    0.0000 C   0  0
  -11.7166   12.7254    0.0000 N   0  0
  -11.7242   14.2254    0.0000 C   0  0
  -13.0270   14.9689    0.0000 C   0  0
  -14.3223   14.2124    0.0000 N   0  0
  -14.3147   12.7124    0.0000 C   0  0
  -13.0119   11.9689    0.0000 C   0  0
  -15.6273   14.9536    0.0000 C   0  0
  -16.9222   14.1948    0.0000 C   0  0
  -18.3434   14.2283    0.0000 C   0  0
  -17.5823   12.9357    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 36  1  0
 10 39  2  0
 39 40  1  0
 40 41  2  0
 41  8  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44  3  1  0
 44 45  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19932

> <plate>
PLATE 011

> <well>
J16

> <supplier_cmpd_name>
Volasertib

> <ctcr_id>
1622

> <supplier_cmpd_id>
T6019

> <smiles>
CCC1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)ncc2N(C)C1=O

> <pd_targets>
{PLK1,BRD4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Other protein kinase group","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","Enzymatic bromodomain-containing proteins","Other protein kinases","Bromodomain kinase (BRDK) family","Polo-l
ike kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","Mitotic G2-G2/M phases","SARS-CoV Infections","G2/M Transition","Potential therapeutics for SARS","Centrosome maturation","Loss of proteins required
 for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{"BI 6727; Volasertib",Bi6727(volasertib),CHEMBL2134625,SCHEMBL14136759,SCHEMBL18636896,SCHEMBL18636919,SCHEMBL18637304,HMS3655J14,HMS3673G19,HMS3745K21,VA12006,NCGC00387812-03,NCGC0038781203,FT-07705
19,FT0770519,T6019,S2235,Volasertib,"BI6727 (Volasertib)","Volasertib (BI 6727)"}

> <pdid>
PD010810

> <targets>
{PLK}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{71080313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19933

> <plate>
PLATE 011

> <well>
J17

> <supplier_cmpd_name>
Salicylanilide

> <ctcr_id>
2869

> <supplier_cmpd_id>
T0753

> <smiles>
Oc1ccccc1C(=O)Nc2ccccc2

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{87-17-2,87172,2-Hydroxy-N-phenylbenzamide,2HydroxyNphenylbenzamide,N-Phenylsalicylamide,NPhenylsalicylamide,Salinide,"Benzamide, 2-hydroxy-N-phenyl-","Benzamide, 2hydroxyNphenyl",Salinidol,Salicylani
lid,Salifebrin,Ansadol,"Salicylic acid anilide",Salnide,2-Hydroxybenzanilide,2Hydroxybenzanilide,Aseptolan,Hyanilid,Shirlan,o-,o,T0753,S4187,300618,Salicylanilide,SALICYLANILIDE}

> <pdid>
PD001994

> <targets>
{HIV,HIV Integrase}

> <classes>
{fungicide,antipyretic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6872}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    0.4512   -8.1382    0.0000 C   0  0
   -0.9618   -8.6416    0.0000 C   0  0
   -2.1046   -7.6686    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 S   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 N   0  0
   -5.2649   -4.1084    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2321  -10.1179    0.0000 C   0  0
   -2.6460  -10.6189    0.0000 C   0  0
   -2.9191  -12.0938    0.0000 C   0  0
   -1.7784  -13.0678    0.0000 C   0  0
   -0.3645  -12.5668    0.0000 C   0  0
   -0.0914  -11.0919    0.0000 C   0  0
    1.3233  -10.5907    0.0000 C   0  0
    2.4647  -11.5640    0.0000 F   0  0
    1.5960   -9.1157    0.0000 F   0  0
    2.7370  -10.0892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 18 27  1  0
 27 28  2  0
 28 12  1  0
 28 15  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19934

> <plate>
PLATE 011

> <well>
J18

> <supplier_cmpd_name>
GSK461364

> <ctcr_id>
980

> <supplier_cmpd_id>
T6282

> <smiles>
CC(Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F

> <pd_targets>
{PRKD3,CSNK2A2,PIK3CG,BRSK2,MAP3K19,NIM1K,RPS6KA3,PLK3,IRAK1,FLT3,ROCK1,PIK3CB,PKN2,MERTK,IRAK3,RPS6KA6,NUAK2,RIOK1,DAPK1,STK10,DAPK3,CSNK2A1,NEK2,PIK3C2B,GRK4,PLK2,DAPK2,MAP3K9,GRK7,CAMK2D,KIT,PIP5K1
A,PRKCI,NEK5,RPS6KA4,ULK2,NEK9,PIM3,TAOK3,MAP3K1,RPS6KA2,CDK7,PDGFRB,PIM1,RIOK3,TIE1,NEK1,SLK,CAMK2A,MAP4K2,PIK3CD,EIF2AK4,CAMK2B,PIP4K2B,ANKK1,PLK1,PIP5K1C,CAMK2G,SRPK3,BMP2K,PRKCD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","TK protein kinase
 group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kinase PKD family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","STE protein kinase STE11 fami
ly","AGC protein kinase RSK family","Other protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase PDGFR family","AGC protein kinase DMPK family","AGC protein kinase PKN f
amily","Tyrosine protein kinase Axl family","Atypical protein kinase RIO family","CAMK protein kinase DAPK family","STE protein kinase STE20 family","Other protein kinase NEK family","AGC protein kina
se GRK family","TKL protein kinase MLK family","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","Other protein kinase ULK family","CAMK protein kinase PIM family","CMGC protein kinas
e CDK family","Tyrosine protein kinase Tie family","Other protein kinase PEK family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Other protein kinase NAK family","CAMK protein 
kinase BRSK subfamily","CAMK protein kinase NIM1 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase RIO1 su
bfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinas
e MSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase KHS subfamily","Other protein kinase GCN2 subfamil
y","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein kinase D (PKD) family","Other protein kinases",Phosphatidylino
sitol-4,"5-bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","RSK family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","DMPK family","Protein kinase N (PKN) family","RIO fam
ily","Death-associated kinase (DAPK) family","Phosphatidylinositol-4-phosphate 3-kinase family","G protein-coupled receptor kinases (GRKs)","CAMK2 family","Type I PIP kinases (1-phosphatidylinositol-4
-phosphate 5-kinase family)","Protein kinase C (PKC) family","PIM family","STE11 family","Cyclin-dependent kinase (CDK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family
)","SRPK family","Casein kinase 2 (CK2) family","BRSK subfamily","STE20 subfamily","NIM1 subfamily","RSK subfamily","Polo-like kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) fam
ily","Receptor tyrosine kinases (RTKs)","Rho kinase","NuaK subfamily","RIO1 subfamily","SLK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","GRK4 subfamily","Mixed Lineage Kin
ase (MLK) family","Opsin/rhodopsin kinases","Iota subfamily","MSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK7 subfamily","RIO3 subfamily","KHS subfamily","PEK family","Receptor 
interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Delta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) r
eceptor family","MLK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology",Hemostasis,"Neuronal System","Metabolism of RNA","Programmed Cell Death","Cell Cycle",Diseas
e,"Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signal
ing by Rho GTPases","Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","rRNA processing",Apoptosis,Mitotic,"Signaling by GPCR","Infectious disease","Diseases of s
ignal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cellular response
s to stress","Sphingolipid metabolism","Generic Transcription Pathway","Phospholipid metabolism","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","RHO GTPase Effectors","N
eurotransmitter receptors and postsynaptic signal transmission","rRNA processing in the nucleus and cytosol","Caspase activation via extrinsic apoptotic signalling pathway","Neutrophil degranulation",
"Regulation of mitotic cell cycle","GPCR downstream signalling","Leishmania infection","Signaling by KIT in disease","p75 NTR receptor-mediated signalling","M Phase","HIV Infection","PIP3 activates AK
T signaling","FLT3 signaling in disease","Signaling by Interleukins","Response of EIF2AK4 (GCN2) to amino acid deficiency","Mitotic G2-G2/M phases","DAG and IP3 signaling","Sphingolipid de novo biosyn
thesis","Transcriptional Regulation by TP53","PI Metabolism","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Semaphorin interactions","RHO GTPases activate PKNs","Toll Lik
e Receptor 2 (TLR2) Cascade","Activation of NMDA receptors and postsynaptic events","Major pathway of rRNA processing in the nucleolus and cytosol","Caspase activation via Dependence Receptors in the 
absence of ligand","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Leishmania parasite growth and survival","Drug resistance of KIT mutants","p75NTR signals via NF
-kB","L1CAM interactions","Mitotic Prophase","HIV Life Cycle","Negative regulation of the PI3K/AKT network","Signaling by FLT3 ITD and TKD mutants",Interleukin-3,"Interleukin-5 and GM-CSF signaling","
G2/M Transition","CaM pathway","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Sema4D in semaphorin sig
naling","Toll Like Receptor TLR6:TLR2 Cascade","Post NMDA receptor activation events","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Anti-in
flammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","p75NTR recruits signalling complexes","Recycling pathway of L1","Nuclear Envelope Breakdown","Late Phase
 of HIV Life Cycle",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","STAT5 activation downstream of FLT3 ITD mutants","Interleukin receptor SHC signaling","Centrosome maturation","SEMA3A-Plexin repul
sion signaling by inhibiting Integrin adhesion","Calmodulin induced events","Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","PI3K Cascade","Sema4D induced cell migration 
and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","APC/C:Cdc20 mediated degradation o
f mitotic proteins","The phototransduction cascade","CD163 mediating an anti-inflammatory response","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Transcription of the HIV genome","Regulation of TP53 Ac
tivity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 
MAPK activation","RSK activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransducti
on cascade","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","PI5P Regulates TP53 Acetylation","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","APC-
Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{GSK461364A,929095-27-2,929095272,SCHEMBL4276841,CALCIUMNITRATETETRAHYDRATE,"PLK1 inhibitor GSK461364",CHEMBL2144434,HMS3265C05,HMS3265C06,HMS3265D05,HMS3265D06,HMS3655L08,AKOS032947267,NCGC00387842-0
1,NCGC0038784201,AK-43764,AK43764,FT-0772568,FT0772568,T6282,S2193,GSK461364}

> <pdid>
PD003618

> <targets>
{PLK,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44555147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2614   -1.9017    0.0000 C   0  0
   -3.7390   -1.6438    0.0000 O   0  0
   -1.7461   -3.3113    0.0000 O   0  0
   -2.7079   -4.4623    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -1.6323    4.1506    0.0000 C   0  0
   -0.1551    3.8905    0.0000 O   0  0
   -2.1455    5.5610    0.0000 O   0  0
   -1.1819    6.7106    0.0000 C   0  0
   -6.4916    3.7597    0.0000 O   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -6.3128    0.5033    0.0000 O   0  0
   -5.7049   -0.8679    0.0000 C   0  0
   -4.2128   -0.7135    0.0000 O   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 14  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19935

> <plate>
PLATE 011

> <well>
J19

> <supplier_cmpd_name>
Bifendatatum

> <ctcr_id>
11336

> <supplier_cmpd_id>
T3273

> <smiles>
COc1c2c(c(c(c1)C(=O)OC)c1c3c(c(cc1C(=O)OC)OC)OCO3)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Bifendate,73536-69-3,73536693,Bifendatatum,"Dimethyl 7,7'-dimethoxy-(4,4'-bibenzo(d)(1,3)dioxole)-5,5'-dicarboxylate","Dimethyl 7,7'dimethoxy(4,4'bibenzo(d)(1,3)dioxole)5,5'dicarboxylate","Bifendate,
(S)",UNII-0G32E321W1,UNII0G32E321W1,MFCD01751431,0G32E321W1,alpha-diphenyldicarboxylate,alphadiphenyldicarboxylate,"biphenyl dimethyl-dicarboxylate","biphenyl dimethyldicarboxylate","diphenyl dimet",T
3273}

> <pdid>
PD056771

> <targets>
{Reverse Transcriptase,HBV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{108213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  2  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19936

> <plate>
PLATE 011

> <well>
J20

> <supplier_cmpd_name>
Pyridoxine

> <ctcr_id>
4871

> <supplier_cmpd_id>
T0973

> <smiles>
Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{pyridoxine,65-23-6,65236,"vitamin B6",Pyridoxol,Gravidox,Pyridoxin,"3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine","3hydroxy4,5bis(hydroxymethyl)2methylpyridine",Hydoxin,Adermine,Pyridoxolum,"3,4
-Pyridinedimethanol, 5-hydroxy-6-methyl-","3,4Pyridinedimethanol, 5hydroxy6methyl","5-Hydroxy-6-methyl-3,4-pyridinedimethanol","5Hydroxy6methyl3,4pyridinedimethanol",4,5-bis(hyd,5bis(hyd,T3O2784,T0973
,1505453,"Vitamin B6",Pyridoxine,PYRIDOXINE}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{"enzyme cofactor","vitamin B6"}

> <pubchem_cids>
{1054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
  7 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19937

> <plate>
PLATE 011

> <well>
J21

> <supplier_cmpd_name>
Methyl gallate

> <ctcr_id>
12788

> <supplier_cmpd_id>
T3730

> <smiles>
COC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{LMNA,FFP,GFER,TDP1,FUT7,KDM4E,POLB,XDH,ALD,L3MBTL1,GAA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Transferase,Hydrolase,Eraser,Oxidoreductase,Reader,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT
 domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle","Protein localization","DNA Repair",Metabolism,"Gene expression (Transcription)",Disease,Mitotic,"Mitochondrial protein import","DNA Double-Strand Break Repair","Metabolism of carbohydra
tes","Base Excision Repair","Metabolism of nucleotides","RNA Polymerase II Transcription","Diseases of metabolism","M Phase","Nonhomologous End-Joining (NHEJ)","Blood group systems biosynthesis","Reso
lution of Abasic Sites (AP sites)","Nucleobase catabolism","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Mitotic Metaphase and Anaphase","Lewis blood group biosynthesis","Reso
lution of AP sites via the multiple-nucleotide patch replacement pathway","Purine catabolism","Transcriptional Regulation by TP53","Glycogen storage diseases","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Initiation of Nu
clear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL GALLATE","Methyl 3,4,5-trihydroxybenzoate","Methyl 3,4,5trihydroxybenzoate",99-24-1,99241,"Gallic acid methyl ester",Methylgallate,"Benzoic acid, 3,4,5-trihydroxy-, methyl ester","Benzoic aci
d, 3,4,5trihydroxy, methyl ester","Gallic acid, methyl ester","methyl galloate",MFCD00002194,UNII-623D3XG80C,UNII623D3XG80C,3,4,5-Trihydro,5Trihydro,T3730,"Methyl gallate"}

> <pdid>
PD053697

> <targets>
{"Reverse Transcriptase"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{7428}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   12.2133   -0.2604    0.0000 C   0  0
   13.7133   -0.2469    0.0000 C   0  0
   12.9742   -1.4612    0.0000 C   0  0
   12.9846   -2.9620    0.0000 C   0  0
   11.6906   -3.7222    0.0000 N   0  0
   11.6988   -5.2222    0.0000 C   0  0
   10.4039   -5.9793    0.0000 C   0  0
    9.1007   -5.2366    0.0000 N   0  0
    9.0925   -3.7365    0.0000 C   0  0
   10.3874   -2.9794    0.0000 C   0  0
    7.8035   -5.9915    0.0000 C   0  0
    7.8092   -7.4915    0.0000 O   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19938

> <plate>
PLATE 011

> <well>
J22

> <supplier_cmpd_name>
Mitapivat

> <ctcr_id>
11821

> <supplier_cmpd_id>
T4223

> <smiles>
C1CC1CN1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
{}

> <broad_moa>
{"pyruvate kinase isozyme activator"}

> <synonyms>
{Mitapivat,PKR-IN-1,PKRIN1,1260075-17-9,1260075179,UNII-2WTV10SIKH,UNII2WTV10SIKH,2WTV10SIKH,AG-348,AG348,"PKM2 activator 1020",SCHEMBL2702716,CHEMBL4299940,GTPL10473,BCP19727,EX-A2626,EXA2626,s6508,"
PKR-IN-1; PKM2 activator 1020","PKRIN1; PKM2 activator 1020",ZINC140430983,CS-3895,CS3895,NCGC00386704-01,NCGC0038670401,NCGC00386704-02,NCGC0038670402,c,T4223}

> <pdid>
PD016563

> <targets>
{PKM2,Pyruvate Kinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{59634741}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.0174   -4.4691    0.0000 C   0  0
   -2.6153   -4.4693    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  8 12  1  0
  8 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  3 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19939

> <plate>
PLATE 011

> <well>
K3

> <supplier_cmpd_name>
ITD-1

> <ctcr_id>
11886

> <supplier_cmpd_id>
T2273

> <smiles>
N1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)c1ccccc1)C(=O)OCC)C

> <pd_targets>
{TGFBR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR2}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{TD,ITD-1,ITD1,1099644-42-4,1099644424,"ITD 1",1409968-46-2,1409968462,(+)-ITD-1,(+)ITD1,SCHEMBL3239096,AOB6123,EX-A551,EXA551,BCP15865,BCP29917,MFCD28133391,s6713,AKOS024458480,CS-4939,CS4939,"ITD-1,
 (+)-","ITD1, (+)",NCGC00347947-01,NCGC0034794701,NCGC00347947-06,NCGC0034794706,AC-31410,AC31410,AK546995,AS-16936,AS16936,DA-47883,DA47883,HY-12704,HY12704,FT-0748096,FT0748096,J3,T2273}

> <pdid>
PD012819

> <targets>
{TGF¦Â,TGF-² Receptor}

> <classes>
{Stem Cells,TGF-beta/Smad}

> <pubchem_cids>
{44135961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    8.9990    0.0000    0.0000 Cl  0  0
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19940

> <plate>
PLATE 011

> <well>
K4

> <supplier_cmpd_name>
Amiloride hydrochloride

> <ctcr_id>
6001

> <supplier_cmpd_id>
T0175

> <smiles>
Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N

> <pd_targets>
{SLC9A3,CYP1A2,KDM4E,GAA,LMNA,HSD17B10,ALDH1A1,TDP1,HPGD,GLA,RORC,PLAU,THRB,SLC9A5,ASIC2,ADORA1,AOC3,SLC9A1,SLC9A2,SCNN1A,CYP2D6,CYP2C19,PRSS1,TSHR,ASIC3,PRKD1,PLK1,SCN5A,ASIC1,BLM,HTT,DYRK1A,MAOA,SLC
22A1,ADORA2A,SLC22A2,SCNN1B,SCNN1G,TRPC7,TRPV2,PKD2L1,TRPA1,TRPC6,SCNN1D,AOC1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Membrane receptor","Unclassified protein","Electrochemical transporter","Cytochrome P450",Erase
r,Hydrolase,Protease,Oxidoreductase,"Nuclear receptor","Ligand-gated ion channel","Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","SLC superfamily of solute carriers","Cytochr
ome P450 family 1","Lysine demethylase","Serine protease","Nuclear hormone receptor subfamily 1","Acid-sensing ion channel","Small molecule receptor (family A GPCR)","Epithelial sodium channel","Cytoc
hrome P450 family 2","Peptide receptor (family A GPCR)","Protein Kinase","Voltage-gated sodium channel","Transient receptor potential channel","SLC09 family of sodium/hydrogen exchangers","Cytochrome 
P450 family 1A","Jumonji domain-containing","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nucleotide-like receptor (family A 
GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","CAMK protein kinase group","Other protein kinase group","CMGC protein kinase group","SLC22 family of organic cat
ion and anion transporters","Cytochrome P450 1A1","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Adeno
sine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","CAMK protein kinase PKD family","Other protein kinase PLK family","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone recept
ors","Peptidases and proteinases","Ligand-gated ion channels","G protein-coupled receptors","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","Catecho
lamine turnover","SLC9 family of sodium/hydrogen exchangers","CYP1 family","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","PA: Serine (S) Peptidases","1
A. Thyroid hormone receptors","Acid-sensing (proton-gated) ion channels (ASICs)","Adenosine receptors","Epithelial sodium channel (ENaC)","CYP2 family: drug metabolising subset","Glycoprotein hormone 
receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Voltage-gated sodium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and a
nion transporters","Transient Receptor Potential channels","S1: Chymotrypsin","Protein kinase D (PKD) family","Other protein kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","Organic cation transporters (OCT)","Polo-like kinase (PLK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Immune System","Metabolism of proteins","Signal Transduction","Developmental Biology","S
LC-mediated transmembrane transport","Biological oxidations","Diseases of metabolism",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Metabolism of lipids","RNA P
olymerase II Transcription","Innate Immune System","Post-translational protein modification","Ion channel transport","Signaling by GPCR","Metabolism of carbohydrates","Metabolism of vitamins and cofac
tors","Infectious disease","Nervous system development","Transport of inorganic cations/anions and amino acids/oligopeptides","Phase I - Functionalization of compounds","Diseases of carbohydrate metab
olism","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Generic Transcription 
Pathway","Neutrophil degranulation",SUMOylation,"Stimuli-sensing channels","GPCR ligand binding","Glycosaminoglycan metabolism","Metabolism of water-soluble vitamins and cofactors","Leishmania infecti
on","Mitotic G2-G2/M phases","Axon guidance","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Transport of bile salts and organic acids","metal ions and amine compounds","Sodium/Prot
on exchangers","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycosphingolipid met
abolism","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","Hyaluronan metabolism","Cobalamin (Cbl","vitamin B12) transport and m
etabolism","Leishmania parasite growth and survival","Sphingolipid de novo biosynthesis","G2/M Transition","L1CAM interactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Transcriptional Regulation by MECP2","G0 and Early G1","Amine Oxidase reactions","Organic cation/anion/zwitterion transport","Netrin-1 signaling","TRP channels",Xenobiotics,"Glycogen storage di
sease type II (GAA)","Mitotic Anaphase","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors","Nucleotide-like (purinergic)
 receptors","Hyaluronan uptake and degradation","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","Interaction between L1 and Ankyrins","HDR through Homologo
us Recombination (HRR)","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Organic cation transport","Role of second messengers i
n netrin-1 signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammat
ory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Refo
rmation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AOC1,ASIC1,ASIC2,ASIC3,PKD2,PKD2L1,PLAU,SCNN1A,SCNN1B,SCNN1D,SCNN1G,SLC9A1,TRPC7,TRPV2}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"AMILORIDE HYDROCHLORIDE",2016-88-8,2016888,"Amiloride HCL","Amiloride chloride","Amiloride (hydrochloride)","Amiloride HCl anhydrous","Amiloride hydrochloride anhydrous",UNII-7M458Q65S3,UNII7M458Q65
S3,"Amiloride hydrochloride hydrate",N-Amidino-3,NAmidino3,5-d,5d,1500112}

> <pdid>
PD009902

> <targets>
{Apoptosis,Sodium Channel,TRP Channel}

> <classes>
{Na+ channel inhibitor,diuretic,Apoptosis,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{16230,657389}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
   -3.2054    1.9286    0.0000 C   0  0
   -1.7200    1.7200    0.0000 C   0  0  1  0  0  0
   -1.1200    0.3000    0.0000 C   0  0
    0.3628    0.0734    0.0000 O   0  0
   -2.1200   -0.8800    0.0000 O   0  0
   -1.5600   -2.2900    0.0000 C   0  0  2  0  0  0
   -2.4600   -3.5300    0.0000 C   0  0
   -1.5600   -4.7600    0.0000 C   0  0
   -0.1100   -4.2900    0.0000 N   0  0
    1.3400   -4.7800    0.0000 C   0  0
    2.2300   -3.5900    0.0000 C   0  0
    1.3300   -2.3100    0.0000 C   0  0
    1.9900   -0.9400    0.0000 C   0  0
    1.1200    0.3100    0.0000 O   0  0
    1.8100    1.6900    0.0000 C   0  0
    3.3041    1.8227    0.0000 O   0  0
    0.9000    2.9100    0.0000 C   0  0  2  0  0  0
    0.0395    4.1387    0.0000 C   0  0
    2.3993    2.9550    0.0000 O   0  0
   -0.7600    2.9100    0.0000 C   0  0  1  0  0  0
   -0.1544    1.5377    0.0000 C   0  0
   -2.2583    2.9809    0.0000 O   0  0
   -0.1100   -2.7600    0.0000 C   0  0  2  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 20  2  1  0
 20 21  1  6
 20 22  1  0
 23 12  1  1
 23  6  1  0
 23  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19941

> <plate>
PLATE 011

> <well>
K5

> <supplier_cmpd_name>
Monocrotaline

> <ctcr_id>
470

> <supplier_cmpd_id>
T2803

> <smiles>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{monocrotaline,315-22-0,315220,Crotaline,Monocrotalin,UNII-73077K8HYV,UNII73077K8HYV,CHEBI:6980,"Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate","Retronecine cyclic 2,3dihydroxy2,3,4trimeth
ylglutarate","14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione","14,19Dihydro12,13dihydroxy20norcrotolanan11,15dione",73077K8HYV,"NSC 28693",NCGC00164256-01,NCGC0016425601,NCI-C564,NCIC564,T
2803,1502252,Monocrotaline,MONOCROTALINE}

> <pdid>
PD001333

> <targets>
{Others}

> <classes>
{antineoplastic,insect sterilant,Others}

> <pubchem_cids>
{9415}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19942

> <plate>
PLATE 011

> <well>
K6

> <supplier_cmpd_name>
SRPIN340

> <ctcr_id>
11589

> <supplier_cmpd_id>
T1954

> <smiles>
FC(F)(F)c1cc(NC(=O)c2ccncc2)c(cc1)N1CCCCC1

> <pd_targets>
{SRPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase SRPK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SRPK family"}

> <pathway_reactome>
{}

> <broad_targets>
{SRPK1,SRPK2}

> <broad_moa>
{"serine arginine protein kinase inhibitor"}

> <synonyms>
{SRPIN340,218156-96-8,218156968,"SRPIN 340",N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide,N(2(Piperidin1yl)5(trifluoromethyl)phenyl)isonicotinamide,"SRPK inhibitor",SRPIN-340,N-(2-(1
-Piperidinyl)-5-(trifluoromethyl)phenyl)-4-pyridinecarboxamide,N(2(1Piperidinyl)5(trifluoromethyl)phenyl)4pyridinecarboxamide,CHEMBL4064277,N-(2-piperidin-1-yl-5-(trifluoromethyl,N(2piperidin1yl5(trif
luoromethyl,T1954}

> <pdid>
PD010372

> <targets>
{"Other Kinases",SRPK1,SRPK,"Virus Protease"}

> <classes>
{Tyrosine Kinase/Adaptors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2797577}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 C   0  0
    3.9242   -5.8772    0.0000 C   0  0
    5.4155   -6.0369    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19943

> <plate>
PLATE 011

> <well>
K7

> <supplier_cmpd_name>
SB525334

> <ctcr_id>
5800

> <supplier_cmpd_id>
T1763

> <smiles>
Cc1cccc(n1)c2[nH]c(nc2c3ccc4nccnc4c3)C(C)(C)C

> <pd_targets>
{MTOR,SMAD3,TGFB1,TGFBR1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","Atypical protein kinase group","TKL protein kinase group","Atypical protein kinase PIKK family","TKL protein kinase STKR family","Atypical protein k
inase FRAP subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors",Atypical,"Receptor kinases","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TKL: Tyrosine kinase-like","FRAP subfamily"
,"Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Signali
ng by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Loss of Function of SMAD2/3 in Cancer","Regulation of TP53 Activity","SMAD2/3 Phosphorylation Motif Mutants in Cancer",
"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{356559-20-1,356559201,"SB 525334",SB-525334,SB525334,6-(2-(tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline,6(2(tertButyl)5(6methylpyridin2yl)1Himidazol4yl)quinoxaline,6-(2-TERT-BUTY
L-5-(6-METHYL-PYRIDIN-2-YL)-1H-IMIDAZOL-4-YL)-QUINOXALINE,6(2TERTBUTYL5(6METHYLPYRIDIN2YL)1HIMIDAZOL4YL)QUINOXALINE,CHEMBL401570,MFCD11045307,6-(2-tert-butyl-5-(6-methylpyr,6(2tertbutyl5(6methylpyr,T1
763,S1476}

> <pdid>
PD003675

> <targets>
{ALK,TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{9967941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    3.8993   -2.7516    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    5.1995   -6.0025    0.0000 O   0  0
    2.6017   -6.0029    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.4651   -2.0000    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2961    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 N   0  0
   -0.0043    6.0017    0.0000 N   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19944

> <plate>
PLATE 011

> <well>
K8

> <supplier_cmpd_name>
UK-371804

> <ctcr_id>
11795

> <supplier_cmpd_id>
T3442

> <smiles>
CC(C)(C(=O)O)NS(=O)(=O)c1cc2c(cc1)c(cnc2NC(=N)N)Cl

> <pd_targets>
{PLAT,PLAU,PLG}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by PDGF","Neutrophil degr
anulation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K37180,UK-371804,UK371804,256477-09-5,256477095,"256477-09-5 (free base)","256477095 (free base)","substituted glycine deriv. 26",CHEMBL227421,SCHEMBL6434177,BDBM16152,BCP19928,EX-A1281,EXA1281,ZINC1
4960788,CS-6457,CS6457,HY-101214,HY101214,"2-((4-chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid","2((4chloro1guanidinoisoquinoline)7sulfonamido)2methylpropanoic acid",T3442}

> <pdid>
PD063684

> <targets>
{uPA,PAI-1}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9952109}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.2480   -8.7524    0.0000 C   0  0
    3.1336   -7.5417    0.0000 N   0  0
    2.6748   -6.1136    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1011   -6.1214    0.0000 C   0  0
    4.6328   -7.5465    0.0000 C   0  0
    5.6328   -8.6645    0.0000 N   0  0
    7.1011   -8.3575    0.0000 C   0  0
    7.5693   -6.9325    0.0000 C   0  0
    6.5693   -5.8144    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
    1.2519   -5.6367    0.0000 C   0  0
    0.8402   -4.1997    0.0000 C   0  0
   -0.6154   -3.8375    0.0000 C   0  0
   -1.6570   -4.9169    0.0000 C   0  0
   -1.2429   -6.3586    0.0000 C   0  0
    0.2127   -6.7209    0.0000 C   0  0
   10.0693   -2.8746    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 15  1  0
 21 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19945

> <plate>
PLATE 011

> <well>
K9

> <supplier_cmpd_name>
SIS3

> <ctcr_id>
11678

> <supplier_cmpd_id>
T3636

> <smiles>
Cn1c(c(c2c1nccc2)/C=C/C(=O)N1CCc2cc(c(cc2C1)OC)OC)c1ccccc1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{SMAD3,TGFBR1}

> <broad_moa>
{"serine/threonine kinase inhibitor"}

> <synonyms>
{SIS3,521984-48-5,521984485,"Sis3 HCl",MFCD09265258,"SIS3 hydrochloride",SIS-3,"Specific Inhibitor of Smad3",Caneritinib,SIS3(HCl),SCHEMBL6488320,SCHEMBL6488325,CANERITINIB(CI-1033),CANERITINIB(CI1033
),CHEBI:87461,AOB5022,BCP19304,EX-A1151,EXA1151,s7959,AKOS025147342,">=98 (HPLC)",p,T3636}

> <pdid>
PD018222

> <targets>
{Smad3}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{16079005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 N   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 F   0  0
    3.8070   -0.3743    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19946

> <plate>
PLATE 011

> <well>
K10

> <supplier_cmpd_name>
AEBSF hydrochloride

> <ctcr_id>
11755

> <supplier_cmpd_id>
T6370

> <smiles>
c1cc(ccc1CCN)S(=O)(=O)F.Cl

> <pd_targets>
{TP53,TSHR,CYP2D6,TMPRSS4,CHRM1,CYP1A2,F2,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Protease,Hydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Serine prot
ease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Serine protease PA clan
","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (musca
rinic)","CYP1 family","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Signal Transduction","Cell Cycle Checkpoints","Infectious disease","Biological oxidations","Signaling by GPCR","Diseases of hemostasis","G1/S DNA Damage Checkpoints",
"Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","p53-Dependent G1/S DNA damage ch
eckpoint","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Defective factor VIII causes hemophilia A","p53-Dependent G1 
DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Defective F8 cleavage by thrombin","Stabilization of p53","ADORA
2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E
3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K-7365,K7365,M01245,30827-99-7,30827997,"4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride","4(2Aminoethyl)benzenesulfonyl fluoride hydrochloride","AEBSF HCl","AEBSF hydrochloride",AEBSF,"Pefabl
oc SC","AEBSF (hydrochloride)","AEBSF, Hydrochloride",MFCD00132962,"4-(2-Aminoethyl)benzene-1-sulfonyl f","4(2Aminoethyl)benzene1sulfonyl f",T6370}

> <pdid>
PD005322

> <targets>
{"Serine Protease"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{186136}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19947

> <plate>
PLATE 011

> <well>
K11

> <supplier_cmpd_name>
Pirfenidone

> <ctcr_id>
5044

> <supplier_cmpd_id>
T2386

> <smiles>
CC1=CN(C(=O)C=C1)c2ccccc2

> <pd_targets>
{KDM4E,CYP1A2,HPGD,BLM,ALDH1A1,HSD17B10,SMAD3,TGFB1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Secreted protein",Eraser,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrome P450 family 1A","Cytoc
hrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Biosynt
hesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation",Xenobiotics,"Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Aromati
c amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{FURIN,TNF}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{Tox21_110225_1,Tox211102251,Tox21-110225-1,"Tox21 110225 1",PIRFENIDONE,53179-13-8,53179138,5-methyl-1-phenylpyridin-2(1H)-one,5methyl1phenylpyridin2(1H)one,Esbriet,AMR-69,AMR69,Deskar,5-Methyl-1-phe
nyl-2-(1H)-pyridone,5Methyl1phenyl2(1H)pyridone,Pirfenidonum,Pirfenidona,Pirespa,"2(1H)-Pyridinone, 5-methyl-1-phenyl-","2(1H)Pyridinone, 5methyl1phenyl","AMR 69",5-methyl-1-phenyl-2(1H)-pyridinone,5m
ethyl1phenyl2(1H)pyridinone,5-Me,5Me,T2386,S2907,Pirfenidone}

> <pdid>
PD000334

> <targets>
{TGF-beta/Smad,CCR}

> <classes>
{TGF-beta/Smad,GPCR/G Protein,Immunology/Inflammation,Stem Cell/Wnt}

> <pubchem_cids>
{40632}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 N   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 N   0  0
  -14.2982    0.7277    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6982    0.3613    0.0000 C   0  0
    7.6982   -1.1387    0.0000 S   0  0
    7.6982   -2.6387    0.0000 O   0  0
    6.3990   -1.8883    0.0000 O   0  0
    8.9975   -1.8883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19948

> <plate>
PLATE 011

> <well>
K12

> <supplier_cmpd_name>
Gabexate mesylate

> <ctcr_id>
5364

> <supplier_cmpd_id>
T0372

> <smiles>
CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1.C[S](O)(=O)=O

> <pd_targets>
{KLK7,CYP2D6,CYP1A2,PLAT,AOC3,LEF,TPSAB1,KMT2A,MEN1,F10,PLAU,F2,PLG,KLKB1,SLC47A2,HPN,SLC22A2,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Reader,"Electrochemical transporter","Serine protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Metal
lo protease",Bromodomain,"SLC superfamily of solute carriers","Serine protease PA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","SLC47 family of multidrug a
nd toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Cytochrome P450","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","CYP2 family: drug metabolising subset",
"CYP1 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Extracellular matrix organization",Metabolism,"Signal Transduction",Disease,"Immune System",Hemostasis,"Transport of small molecules","Degradation of the extracellular matrix","Biological oxidations
","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of hemostasis","Innate Immune System","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport"
,"Phase I - Functionalization of compounds","Signaling by PDGF","Uptake and actions of bacterial toxins","Activation of Matrix Metalloproteinases","Defects of contact activation system (CAS) and kalli
krein/kinin system (KKS)","Neutrophil degranulation","Response to elevated platelet cytosolic Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by MET","Cyt
ochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Defective factor IX causes hemophilia B","Defective factor VIII causes hemophilia A","Platelet degranulation","Defec
tive factor XII causes hereditary angioedema","MET Receptor Activation","Organic cation/anion/zwitterion transport",Xenobiotics,"Defective F9 variant does not activate FX","Defective F8 cleavage by th
rombin","Organic cation transport","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{PRSS1,TPSAB1}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{"Gabexate mesylate",56974-61-9,56974619,"Gabexate mesilate","Gabexate (mesylate)","Gabexate monomethanesulfonate",FOY,"Gabexate Methanesulfonate","56974-61-9 (mesylate)","56974619 (mesylate)",CHEMBL1
398351,MFCD00210299,UNII-E3Q07L0649,UNIIE3Q07L0649,NCGC00017121-01,NCGC0001712101,"ethyl 4-((6-guanidino","ethyl 4((6guanidino",T0372,SAM001246730,Prestw-1008,CPD000058918}

> <pdid>
PD013178

> <targets>
{Factor Xa,Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{42080,6604561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 F   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 Cl  0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19949

> <plate>
PLATE 011

> <well>
K13

> <supplier_cmpd_name>
SD-208

> <ctcr_id>
757

> <supplier_cmpd_id>
T2109

> <smiles>
Fc1ccc(Cl)cc1c2nc(Nc3ccncc3)c4nccnc4n2

> <pd_targets>
{TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{SD-208,SD208,627536-09-8,627536098,"SD 208",2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,2(5chloro2fluorophenyl)N(pyridin4yl)pteridin4amine,2-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylp
teridin-4-amine,2(5chloro2fluorophenyl)Npyridin4ylpteridin4amine,CHEMBL238125,MFCD11519969,2-(5-Chloro-2-fluorophenyl)pteridin-4-yl)pyridin-4-yl-amine,2(5Chloro2fluorophenyl)pteridin4yl)pyridin4ylamin
e,ALK5,T2109,3269}

> <pdid>
PD012771

> <targets>
{"TGF-beta Receptors","TGFbeta R1",TGFbR1,"TGF-² Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10316032}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    6.4000    2.2500    0.0000 C   0  0
    6.4000    0.7500    0.0000 S   0  0
    6.4000   -0.7500    0.0000 O   0  0
    5.1007    0.0004    0.0000 O   0  0
    7.6992    0.0004    0.0000 O   0  0
   25.7859   -1.4983    0.0000 N   0  0
   25.7885   -2.9983    0.0000 C   0  0
   27.0891   -3.7457    0.0000 N   0  0
   24.4898   -3.7506    0.0000 N   0  0
   23.1885   -3.0028    0.0000 C   0  0
   21.8895   -3.7528    0.0000 C   0  0
   20.5905   -3.0027    0.0000 C   0  0
   20.5904   -1.5027    0.0000 C   0  0
   21.8895   -0.7528    0.0000 C   0  0
   23.1886   -1.5028    0.0000 C   0  0
   19.2922   -0.7496    0.0000 C   0  0
   17.9918   -1.4974    0.0000 O   0  0
   19.2943    0.7512    0.0000 O   0  0
   17.9961    1.5043    0.0000 C   0  0
   17.9961    3.0043    0.0000 C   0  0
   16.6971    3.7543    0.0000 C   0  0
   15.3980    3.0043    0.0000 C   0  0
   14.0990    3.7543    0.0000 C   0  0
   12.7999    3.0043    0.0000 C   0  0
   12.8000    1.5043    0.0000 C   0  0
   14.0990    0.7543    0.0000 C   0  0
   15.3980    1.5043    0.0000 C   0  0
   16.6971    0.7543    0.0000 C   0  0
   11.4986    3.7520    0.0000 C   0  0
   11.4960    5.2520    0.0000 N   0  0
   10.2007    3.0002    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 32 33  2  0
 33 24  1  0
 29 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19950

> <plate>
PLATE 011

> <well>
K14

> <supplier_cmpd_name>
Nafamostat mesylate

> <ctcr_id>
6467

> <supplier_cmpd_id>
T2392

> <smiles>
C[S](O)(=O)=O.C[S](O)(=O)=O.NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N

> <pd_targets>
{C1S,ALDH1A1,ASIC3,PRSS1,PLG,C1R,NGFG,F10,TPSAB1,ASIC2,HPN,ITGA2B,ITGB3,F2,ST14,ASIC1,HGFAC,MAPT,LMNA,TMPRSS2,TRPM7,F12,ICAM1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Unclassified protein","Other cytosolic protein","Other nuclear protein",Adhesion,Protease,Oxidoreductase,"Ligand-gated ion channel","Voltage-gated ion channe
l","Serine protease","Acid-sensing ion channel","Transient receptor potential channel","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Peptidases and proteinases","Ligand-gated ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","PA: Serine (S) Peptidases","Acid-sensing (proton-gated) ion cha
nnels (ASICs)",Integrins,Atypical,"S1: Chymotrypsin","Alpha kinase family","ChaK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Transport of small molecules",Hemostasis,"Metabolism of proteins",Disease,"Extracellular matrix organization","Signal Transduction","Developmental Biology","Neuronal Syste
m","Cell Cycle","Innate Immune System","Biological oxidations","Ion channel transport","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation","Regulation of Insulin-l
ike Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)","Diseases of hemostasis","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine
 Kinases",Keratinization,"Transmission across Chemical Synapses",Mitotic,"Infectious disease","Cytokine Signaling in Immune system","Complement cascade","Phase I - Functionalization of compounds","Sti
muli-sensing channels","Metabolism of water-soluble vitamins and cofactors","Response to elevated platelet cytosolic Ca2+","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)
","Activation of Matrix Metalloproteinases","Signaling by MET","Formation of the cornified envelope","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","SARS-CoV Infections","
Interferon Signaling","Initial triggering of complement","Ethanol oxidation","Cobalamin (Cbl","vitamin B12) transport and metabolism","Platelet degranulation","Defective factor IX causes hemophilia B"
,"MET Receptor Activation","Defective factor VIII causes hemophilia A","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","TRP channels","De
fective factor XII causes hereditary angioedema","Interferon gamma signaling","Creation of C4 and C2 activators","Defective F9 variant does not activate FX","Defective F8 cleavage by thrombin","Post N
MDA receptor activation events","Mitotic Anaphase","Attachment and Entry","Classical antibody-mediated complement activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembl
y","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ASIC1,ASIC2,ASIC3,C1R,PRSS1,TPSAB1,TRPM7}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{"Nafamostat dimethanesulfonate","Nafamostat mesylate (USAN)",UNII-1D2T74921W,UNII1D2T74921W,FUT-175,FUT175,1D2T74921W,"FUT 175","6-Amidino-2-naphthyl p-guanidinobenzoate, dimethanesulfonate","6Amidin
o2naphthyl pguanidinobenzoate, dimethanesulfonate",AKOS026750464,"Nafamostat mesylate",82956-11-4,82956114,Futhan,nafamosta,T2392,S1386,"Nafamostat Mesylate"}

> <pdid>
PD013543

> <targets>
{Proteasome}

> <classes>
{Proteases}

> <pubchem_cids>
{11961431,54953,5311180}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    3.8992   -3.7443    0.0000 O   0  0
    6.5031   -5.2349    0.0000 C   0  0  1  0  0  0
    7.8060   -5.9783    0.0000 C   0  0  1  0  0  0
    9.1012   -5.2218    0.0000 C   0  0  2  0  0  0
    9.0936   -3.7218    0.0000 C   0  0  1  0  0  0
    7.7908   -2.9783    0.0000 C   0  0  2  0  0  0
    6.4956   -3.7349    0.0000 O   0  0
    7.7863   -1.4775    0.0000 C   0  0
    9.0827   -0.7228    0.0000 O   0  0
   10.3889   -2.9652    0.0000 O   0  0
   10.4040   -5.9652    0.0000 O   0  0
    7.8136   -7.4783    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    4.8966   -9.3521    0.0000 C   0  0  1  0  0  0
    4.4219  -10.7750    0.0000 C   0  0  1  0  0  0
    5.4168  -11.8975    0.0000 C   0  0  2  0  0  0
    6.8864  -11.5972    0.0000 C   0  0  1  0  0  0
    7.3611  -10.1743    0.0000 C   0  0  2  0  0  0
    6.3662   -9.0517    0.0000 O   0  0
    8.8322   -9.8768    0.0000 C   0  0
    9.8255  -11.0007    0.0000 O   0  0
    7.8814  -12.7197    0.0000 O   0  0
    4.9421  -13.3204    0.0000 O   0  0
    2.9523  -11.0754    0.0000 O   0  0
    2.6009   -8.9681    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  2  0
 18 15  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  6
 24 25  1  0
 21 26  1  1
 20 27  1  6
 19 28  1  1
 14 29  1  0
 30 13  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  6
 36 37  1  0
 33 38  1  1
 32 39  1  6
 31 40  1  1
 13 41  1  0
 12 42  1  0
  3 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19951

> <plate>
PLATE 011

> <well>
K15

> <supplier_cmpd_name>
Hydroxysafflor yellow A

> <ctcr_id>
12789

> <supplier_cmpd_id>
T3674

> <smiles>
c1cc(ccc1/C=C/C(=O)C1=C(C(C(=C(C1=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hydroxysafflor Yellow A",78281-02-4,78281024,146087-19-6,146087196,T3674,"Hydroxysafflor yellow A"}

> <pdid>
PD011953

> <targets>
{TGF¦Â}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{91884958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 N   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
  -10.3891   -1.5230    0.0000 S   0  0
  -11.6912   -0.7784    0.0000 O   0  0
  -10.3834   -3.0230    0.0000 O   0  0
  -11.6852   -2.2782    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4978    0.7562    0.0000 C   0  0
    6.5012   -0.7438    0.0000 F   0  0
    7.7954    1.5087    0.0000 F   0  0
    7.7984    0.0089    0.0000 F   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  9 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19952

> <plate>
PLATE 011

> <well>
K16

> <supplier_cmpd_name>
Alvelestat

> <ctcr_id>
11722

> <supplier_cmpd_id>
T3107

> <smiles>
c1(n(c(=O)c(cc1c1n(ncc1)C)C(=O)NCc1ccc(cn1)S(=O)(=O)C)c1cc(ccc1)C(F)(F)F)C

> <pd_targets>
{ELANE}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Complement cascade","Regulation of Complement cascade"}

> <broad_targets>
{ELANE}

> <broad_moa>
{"elastase inhibitor"}

> <synonyms>
{848141-11-7,848141117,Alvelestat,"Alvelestat (AZD9668)","Alvelestat (INN)","Alvelestat; AZD 9668",avelestat-azd9668,avelestatazd9668,"AZD 9668",AZD-9668,AZD9668,"AZD9668;AZD-9668;AZD 9668","AZD9668;A
ZD9668;AZD 9668",UNII-6Y5629322X,UNII6Y5629322X,"Alvelestat (AZD9688)",CHEMBL3617964,Avelestat,6Y5629322X,SCHEMBL5,T3107}

> <pdid>
PD012890

> <targets>
{"neutrophil elastase","neutrophil elastase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{46861623}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 65  0  0  1  0            999 V2000
   -7.0152    0.5710    0.0000 C   0  0
   -5.7207    1.3288    0.0000 O   0  0
   -8.3185    1.3135    0.0000 C   0  0
   -7.0071   -0.9298    0.0000 O   0  0
   -8.3023   -1.6881    0.0000 C   0  0  1  0  0  0
   -8.2964   -3.1881    0.0000 C   0  0  1  0  0  0
   -9.5925   -3.9431    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0  2  0  0  0
   -9.6043   -0.9432    0.0000 C   0  0  2  0  0  0
   -9.6102    0.5568    0.0000 O   0  0
  -12.2024   -0.9534    0.0000 O   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  1  0  0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0  1  0  0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0  1  0  0  0
   -0.5239   -7.6525    0.0000 C   0  0  1  0  0  0
    0.7777   -8.3980    0.0000 C   0  0  2  0  0  0
    2.0742   -7.6435    0.0000 C   0  0  1  0  0  0
    2.0690   -6.1435    0.0000 C   0  0  2  0  0  0
    0.7674   -5.3980    0.0000 O   0  0
    3.3677   -5.3913    0.0000 C   0  0
    4.6683   -6.1386    0.0000 O   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -1.8203   -8.4070    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    2.5554    2.4435    0.0000 C   0  0  2  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  1  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    0.8750   -2.4172    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  6
  9 12  1  1
  6 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  1
 27 14  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  6
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 35 37  1  6
 37 38  1  0
 34 39  1  1
 33 40  1  6
 32 41  1  1
 22 42  1  0
 42 43  1  0
 44 43  1  1
 44 21  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 47 50  1  1
 50 51  1  0
 50 52  1  0
 50 53  1  0
 45 54  1  6
 43 55  1  1
 22 56  1  6
 21 57  1  1
 18 58  1  0
 58 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19953

> <plate>
PLATE 011

> <well>
K17

> <supplier_cmpd_name>
Astragaloside II

> <ctcr_id>
11913

> <supplier_cmpd_id>
T3924

> <smiles>
C(=O)(C)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23C4(CC[C@]5([C@]([C@@H]4C[C@@H]([C@H]2C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C[C@@H]([C@@H]5[C@@]1(O[C@@H](CC1)C(C)(C)O)C)O)C)C)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3924,"Astragaloside II"}

> <pdid>
PD063539

> <targets>
{Smad1,Smad5,Smad8}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{132399082}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 C   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 O   0  0
   -7.7409   -4.0938    0.0000 C   0  0
   -8.7075   -5.2344    0.0000 C   0  0
  -10.1833   -4.9658    0.0000 C   0  0
  -10.6886   -3.5535    0.0000 N   0  0
   -9.7181   -2.4097    0.0000 C   0  0
   -8.2423   -2.6783    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  9  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 22 37  2  0
 37  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19954

> <plate>
PLATE 011

> <well>
K18

> <supplier_cmpd_name>
SPHINX31

> <ctcr_id>
12790

> <supplier_cmpd_id>
T5194

> <smiles>
FC(F)(F)c1ccc(N2CCN(Cc3ccccn3)CC2)c(NC(=O)c2ccc(o2)-c2ccncc2)c1

> <pd_targets>
{SRPK1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase SRPK family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","SRPK family","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPHINX31,1818389-84-2,1818389842,"SPHINX 31;SPHINX-31","SPHINX 31;SPHINX31",SCHEMBL17196904,BDBM221074,AMY11306,BCP30381,EX-A2804,EXA2804,s8810,BS-16147,BS16147,HY-117661,HY117661,CS-0066777,CS006677
7,"US9695160, 12",RXZ,T5194}

> <pdid>
PD076150

> <targets>
{SRPK1}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{91972002}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    7.7935    7.5076    0.0000 C   0  0
    9.0937    8.2556    0.0000 C   0  0
   10.3916    7.5036    0.0000 C   0  0
   10.3893    6.0036    0.0000 C   0  0
    9.0891    5.2556    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19955

> <plate>
PLATE 011

> <well>
K19

> <supplier_cmpd_name>
Kartogenin

> <ctcr_id>
11674

> <supplier_cmpd_id>
T1748

> <smiles>
C(=O)(c1c(cccc1)C(=O)Nc1ccc(cc1)c1ccccc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FLNA}

> <broad_moa>
{"chondrocyte differentiation stimulator"}

> <synonyms>
{Kartogenin,4727-31-5,4727315,"2-((1,1'-Biphenyl)-4-ylcarbamoyl)benzoic acid","2((1,1'Biphenyl)4ylcarbamoyl)benzoic acid","2-((4-phenylphenyl)carbamoyl)benzoic acid","2((4phenylphenyl)carbamoyl)benzoi
c acid",UNII-Q93BBN11CP,UNIIQ93BBN11CP,"N-Biphenyl-4-yl-phthalamic acid","NBiphenyl4ylphthalamic acid","2-(((1,1'-biphenyl)-4-ylamino)carbonyl)benzoic acid","2(((1,1'biphenyl)4ylamino)carbonyl)benzoic
 acid",Q93BBN11CP,C20H15NO3,2-(bi,2(bi,T1748}

> <pdid>
PD012465

> <targets>
{Smad4,Smad5}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{2826191}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    3.8724    9.7587    0.0000 O   0  0
    2.5698   10.5024    0.0000 C   0  0
    6.4915    5.2693    0.0000 O   0  0
    7.7868    6.0256    0.0000 C   0  0
    5.1943    3.0089    0.0000 C   0  0
    6.4932    3.7594    0.0000 N   0  0
    7.7925    3.0099    0.0000 C   0  0
    7.7931    1.5099    0.0000 N   0  0
    6.4943    0.7594    0.0000 C   0  0
    5.1950    1.5089    0.0000 C   0  0
    6.4918   -0.7415    0.0000 N   0  0
    7.7898   -1.4949    0.0000 C   0  0
    7.7895   -2.9949    0.0000 C   0  0
    9.0883   -3.7453    0.0000 C   0  0
   10.3876   -2.9956    0.0000 C   0  0
   10.3880   -1.4956    0.0000 C   0  0
    9.0892   -0.7453    0.0000 C   0  0
   11.6871   -3.7463    0.0000 N   0  0
   11.6891   -5.2464    0.0000 C   0  0
   12.9892   -5.9947    0.0000 C   0  0
   14.2872   -5.2430    0.0000 N   0  0
   14.2852   -3.7430    0.0000 C   0  0
   12.9852   -2.9947    0.0000 C   0  0
   15.5872   -5.9913    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  4  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 39 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19956

> <plate>
PLATE 011

> <well>
K20

> <supplier_cmpd_name>
HG-9-91-01

> <ctcr_id>
12791

> <supplier_cmpd_id>
T4599

> <smiles>
CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C

> <pd_targets>
{SIK2,IL10,SIK3,SIK1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase QIK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","QIK subfamily"}

> <pathway_reactome>
{Disease,"Circadian Clock","Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","CD163 mediating a
n anti-inflammatory response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G9910,HG-9-91-01,HG99101,1456858-58-4,1456858584,HY-15776,HY15776,"SIK inhibitor 1",GTPL8049,CHEMBL4553284,SCHEMBL15271960,CHEBI:133818,BDBM192712,BCP25041,EX-A1279,EXA1279,s8393,ZINC147474927,CS-174
9,CS1749,NCGC00378591-01,NCGC0037859101,"HG-9-91-01 (1)","HG99101 (1)",Q27077982,"SIK inhibitor 1; HG 9-91-01; HG9-91-01;","SIK inhibitor 1; HG 99101; HG99101;",T4599}

> <pdid>
PD003266

> <targets>
{SIK1,SIK2,SIK3}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{78357808}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -2.6080   12.0005    0.0000 C   0  0
   -1.3079   12.7487    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19957

> <plate>
PLATE 011

> <well>
K21

> <supplier_cmpd_name>
SJ000291942

> <ctcr_id>
12792

> <supplier_cmpd_id>
T4662

> <smiles>
[O-][N+](=O)c1cc(ccc1F)NC(=O)COc2ccc(cc2)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SJ000291942,425613-09-8,425613098,CBMicro_010677,CBMicro010677,CBMicro-010677,"CBMicro 010677",Oprea1_383864,Oprea1383864,Oprea1-383864,"Oprea1 383864",2-(4-ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)ac
etamide,2(4ethylphenoxy)N(4fluoro3nitrophenyl)acetamide,SCHEMBL20620014,ZINC444226,BCP29880,EX-A4583,EXA4583,SMSF0017500,AKOS008403464,CB13673,MCULE-3540916678,MCULE3540916678,BIM-0010786.P001,BIM0010
786.P001,HY-112331,HY112331,SJ-291942,SJ291942,CS,T4662}

> <pdid>
PD087805

> <targets>
{TGF¦Â}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{875819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   15.6663    3.9125    0.0000 C   0  0
   15.3585    2.4444    0.0000 N   0  0
   16.3586    1.3265    0.0000 C   0  0
   15.6045    0.0299    0.0000 C   0  0
   14.1383    0.3464    0.0000 N   0  0
   14.0051    1.8277    0.0000 C   0  0
   12.7066    2.5801    0.0000 C   0  0
   12.7090    4.0801    0.0000 C   0  0
   11.4111    4.8322    0.0000 C   0  0
   10.1108    4.0843    0.0000 N   0  0
   10.1085    2.5842    0.0000 C   0  0
   11.4064    1.8322    0.0000 C   0  0
    8.8111    4.8347    0.0000 C   0  0
    8.8111    6.3347    0.0000 N   0  0
    7.5120    7.0847    0.0000 C   0  0
    6.2130    6.3347    0.0000 N   0  0
    6.2130    4.8347    0.0000 C   0  0
    7.5121    4.0847    0.0000 C   0  0
    7.2006    2.6182    0.0000 C   0  0
    5.7088    2.4614    0.0000 N   0  0
    5.0987    3.8317    0.0000 N   0  0
   16.2106   -1.3431    0.0000 C   0  0
   17.6807   -1.6146    0.0000 C   0  0
   18.1815   -3.0285    0.0000 C   0  0
   17.2074   -4.1692    0.0000 C   0  0
   15.7325   -3.8959    0.0000 C   0  0
   15.2317   -2.4819    0.0000 C   0  0
   17.7082   -5.5831    0.0000 F   0  0
   19.6572   -3.3019    0.0000 C   0  0
   20.6321   -2.1619    0.0000 F   0  0
   20.1576   -4.7160    0.0000 F   0  0
   21.1320   -3.5759    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 15 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 35 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19958

> <plate>
PLATE 011

> <well>
K22

> <supplier_cmpd_name>
LY2584702 tosylate

> <ctcr_id>
12793

> <supplier_cmpd_id>
T1746

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Cn1cc(nc1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1cc(c(cc1)F)C(F)(F)F

> <pd_targets>
{RPS6KB1,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","p70 subfamily"}

> <pathway_reactome>
{"Signal Transduction","MTOR signalling","mTORC1-mediated signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1082949-68-5,1082949685,"LY2584702 tosylate","LY-2584702 tosylate salt","LY2584702 tosylate salt","LY-2584702 (tosylate salt)","LY2584702 (tosylate salt)","1082949-68-5 (tosylate)","1082949685 (tosyl
ate)",LYS6K2,LY2584702.TsOH,"LY 2584702 tosylate","LY-2584702 Tosylate","LY2584702 Tosylate","LY-2584702 free base","LY2584702 free base",SCH,T1746}

> <pdid>
PD038909

> <targets>
{"S6 Kinase","p70 S6K","Ribosomal S6 Kinase (RSK)"}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway}

> <pubchem_cids>
{46205871}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.9956   -4.4926    0.0000 C   0  0
   11.6977   -5.2444    0.0000 C   0  0
   10.3964   -4.4967    0.0000 O   0  0
    9.0977   -5.2490    0.0000 C   0  0
    9.1003   -6.7490    0.0000 O   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 N   0  0
    7.7964   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 17  1  0
 24 25  2  0
 25 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19959

> <plate>
PLATE 011

> <well>
L3

> <supplier_cmpd_name>
Tazarotene

> <ctcr_id>
3067

> <supplier_cmpd_id>
T6696

> <smiles>
CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2

> <pd_targets>
{CYP3A4,RARB,KMT2A,RARG,RARA,RXRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Cytochrome P450","Nuclear receptor",Reader,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone recepto
r subfamily 2","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 2 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","CYP3 family","1B. Retinoic acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","2B. Retinoid X 
receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway",SUMOylation,"Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX1","SUMO E3 lig
ases SUMOylate target proteins","Biosynthesis of maresins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","SUMOylation of intracellular receptors","Biosynthesi
s of maresin-like SPMs"}

> <broad_targets>
{RARA,RARB,RARG,RXRB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{tazarotene,118292-40-3,118292403,Tazorac,Zorac,"Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate","Ethyl 6((4,4dimethylthiochroman6yl)ethynyl)nicotinate",Avage,AGN-190168,AGN190168,Fabior,"A
GN 190168","Tazarotene (Avage)",UNII-81BDR9Y8PS,UNII81BDR9Y8PS,C21H21NO2S,81BDR9Y8PS,CHEMBL1657,CHEBI:32184,NCGC00167525-01,NCGC0016752501,"ethyl 6-((4","ethyl 6((4",4-,4,T6696,S1569,Tazarotene}

> <pdid>
PD009714

> <targets>
{Others,Autophagy,RAR/RXR}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5381}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 S   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 S   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19960

> <plate>
PLATE 011

> <well>
L4

> <supplier_cmpd_name>
PKM2 inhibitor

> <ctcr_id>
11824

> <supplier_cmpd_id>
T4170

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)CSC(=S)N1CCCCC1

> <pd_targets>
{PKLR,PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PKM2 inhibitor",94164-88-2,94164882,PKM2-IN-1,PKM2IN1,"PKM2 inhibitor(compound 3k)",MDK4882,CHEMBL4128703,BCP23555,EX-A2027,EXA2027,BDBM50271043,s8616,CCG-267978,CCG267978,CS-8094,CS8094,BS-17939,BS
17939,HY-103617,HY103617,AK00798846,T4170}

> <pdid>
PD078528

> <targets>
{PKM1,PKM2,Pyruvate Kinase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{131698387}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -5.2189   -7.4837    0.0000 O   0  0
   -6.5065   -5.2274    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19961

> <plate>
PLATE 011

> <well>
L5

> <supplier_cmpd_name>
Bexarotene

> <ctcr_id>
6241

> <supplier_cmpd_id>
T6410

> <smiles>
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C

> <pd_targets>
{RXRA,RXRB,RXRG,PPARG,RORC,RARA,BLM,KMT2A,MEN1,RARB,RECQL,RARG,CYP26A1,CYP26B1,NR1H2,NR4A2,NR1H3}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome 
P450 family 26","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group
 B","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear
 hormone receptor subfamily 2 group B member 3","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 gr
oup B member 1","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group H mem
ber 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","2B. Retinoid X receptors","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","1B. Retinoic acid rec
eptors",CYP24,"CYP26 and CYP27 families","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","DNA Repair","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","DNA Double-Stran
d Break Repair","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","Bile acid and bile s
alt metabolism","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Synthesis of bile acids and bile salts","MECP2 regulates transcription factors","RUNX3 Regulates 
Immune Response and Cell Migration","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)",Vitamins,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","H
omologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Bexarotene,153559-49-0,153559490,Targretin,Targrexin,LGD1069,"LGD 1069",LGD-1069,LG100069,UNII-A61RXM4375,UNIIA61RXM4375,Targretyn,"4-(1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl)benz
oic acid","4(1(3,5,5,8,8pentamethyl6,7dihydronaphthalen2yl)ethenyl)benzoic acid",166175-31-1,166175311,CHEMBL1023,"LG 100069",LG-100069,Targret,CHEBI:5,T6410,11571,bexarotene,BEXAROTENE}

> <pdid>
PD003617

> <targets>
{RXR AGONIST,Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{82146}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   11.9152    5.0440    0.0000 N   0  0
   11.0702    3.8046    0.0000 C   0  0
   11.7211    2.4532    0.0000 C   0  0
   10.8761    1.2138    0.0000 C   0  0
    9.3803    1.3259    0.0000 C   0  0
    8.7295    2.6773    0.0000 C   0  0
    9.5744    3.9167    0.0000 C   0  0
    7.2328    2.7895    0.0000 S   0  0
    6.5824    4.1411    0.0000 O   0  0
    8.0780    4.0287    0.0000 O   0  0
    6.3855    1.5484    0.0000 N   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    5.1522   -1.5883    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.8022    0.7533    0.0000 C   0  0
    4.9024    1.7729    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19962

> <plate>
PLATE 011

> <well>
L6

> <supplier_cmpd_name>
DASA-58

> <ctcr_id>
8257

> <supplier_cmpd_id>
T6816

> <smiles>
Nc1cccc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASA5,DASA-58,DASA58,1203494-49-8,1203494498,CHEMBL1089334,ML203,SCHEMBL12354635,CHEBI:93419,GTPL10556,HMS3873J13,BCP16322,EX-A2300,EXA2300,BDBM50361557,ML-203,s7928,ZINC36382543,CCG-269271,CCG269271,
"compound 1 (PMID: 21958545)",CS-5257,CS5257,NCGC00185916-01,NCGC0018591601,NCGC00185916-06,NCGC0018591606,AC-32925,AC32925,AK5,T6816,13941}

> <pdid>
PD003316

> <targets>
{PKM,"Pyruvate Kinase"}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{44543605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    6.4978   -0.7598    0.0000 C   0  0
    7.7965   -1.5121    0.0000 C   0  0
    7.7953   -3.0129    0.0000 C   0  0
    6.4955   -3.7615    0.0000 C   0  0
    9.0940   -3.7652    0.0000 C   0  0
   10.3953   -3.0174    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   11.6933   -3.7693    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19963

> <plate>
PLATE 011

> <well>
L7

> <supplier_cmpd_name>
Isotretinoin

> <ctcr_id>
7116

> <supplier_cmpd_id>
T1611

> <smiles>
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"9,13-Di-cis-retinoic acid","9,13Dicisretinoic acid","9-cis,13-cis-Retinoic acid","9cis,13cisRetinoic acid","9,13-cis-retinoate","9,13cisretinoate","9,13-di-cis-RA","9,13dicisRA",5352-74-9,5352749,"9
,13-Retinoic acid","9,13Retinoic acid",MFCD00079542,dcVA,"9,13-cis-retinoic acid","9,13cisretinoic acid","9-cis,13-cis-retinoate","9cis,13cisretinoate","9,13-cis-vitamin-A-acid","9,13cisvitaminAacid",
SCHEMBL445176,9,13-ci,13ci,S1379,Isotretinoin}

> <pdid>
PD001430

> <targets>
{Hydroxylase,Autophagy,Endogenous Metabolite,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6419708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   11.7034  -12.7474    0.0000 Br  0  0
   10.4028  -12.0001    0.0000 C   0  0
    9.1053  -12.7527    0.0000 C   0  0
    7.8048  -12.0054    0.0000 C   0  0
    7.8016  -10.5053    0.0000 C   0  0
    6.5019   -9.7549    0.0000 C   0  0
    6.5009   -8.2541    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 N   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0992   -9.7527    0.0000 C   0  0
   10.3998  -10.5001    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19964

> <plate>
PLATE 011

> <well>
L8

> <supplier_cmpd_name>
H 89 2HCl

> <ctcr_id>
17

> <supplier_cmpd_id>
T6250

> <smiles>
Brc1ccc(C=CCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1

> <pd_targets>
{MYLK,PRKACA,ROCK2,AKT1,PRKACB,PRKACG,GMNN,AKT2,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,PRKG1,CAMK2B,CAMKK2,ALDH1A1,AKT3,PRKAR2A,PRKAR2B,CSNK1A1,CSNK1D,CSNK1E,CSNK1G1,CSNK1G2
,MYLK3,RPS6KB1,FTL,PMP22,MAPT,LMNA,MAPK1,RPS6KA5,GSK3B,CHEK2,LIMK1,CHEK1,MARK2,KDR,DAPK3,RPS6KA3,MARK3,AURKA,CDK5,PRKAA1,AURKB,ROCK1,PRKD2,STK3,SGK2,CDK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein",Kinase,Oxidoreductase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","Other protein kinase gro
up","CK1 protein kinase group","CMGC protein kinase group","CAMK protein kinase MLCK family","AGC protein kinase PKA family","AGC protein kinase DMPK family","AGC protein kinase AKT family","AGC prote
in kinase PKC family","AGC protein kinase PKG family","CAMK protein kinase CAMK2 family","Other protein kinase CAMKK family","CK1 protein kinase CK1 family","AGC protein kinase RSK family","CMGC prote
in kinase MAPK family","CMGC protein kinase GSK family","AGC protein kinase ROCK subfamily","AGC protein kinase PKC alpha subfamily","Other protein kinase Meta subfamily","AGC protein kinase p70 subfa
mily","CMGC protein kinase ERK1","AGC protein kinase MSK subfamily","TKL protein kinase group","TK protein kinase group","STE protein kinase group","CAMK protein kinase RAD53 family","TKL protein kina
se LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase VEGFR family","CAMK protein kinase DAPK family","Other protein kinase AUR family","CMGC protein kinase CDK family","CAMK pro
tein kinase PKD family","STE protein kinase STE20 family","AGC protein kinase SGK family","TKL protein kinase LIMK subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase MARK subfamily",
"AGC protein kinase PKC iota subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase CDK5 subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","STE prote
in kinase MST subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CK1: Casein kinase 1",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Myosin Light Chain Kinase (MLCK) family","Protein kinase A (PKA) family","DMPK family","Akt (Protein kinase B","PKB) family","Protein kinase G (PKG) fa
mily","CAMK2 family","Other protein kinases","RSK family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GS
K) family","Rho kinase","CAMKK family","p70 subfamily","Delta subfamily","ERK subfamily","MSK subfamily","GSK subfamily","Meta subfamily","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 ki
nases","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","Protein kinase D (PKD) family","STE2
0 family","SGK family","CHK1 subfamily","LIM domain kinase (LISK) family","MARK subfamily","Iota subfamily","Receptor tyrosine kinases (RTKs)","Alpha subfamily","RSK subfamily","Aurora kinase (Aur) fa
mily","CDK5 subfamily","AMPK subfamily","MST subfamily","CDK1 subfamily","LIMK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Developmental Biology","Gene expression (Transcription)",Hemostasis,"Neuronal System",Metabolism,"Vesicle-mediated transport",Disease,"Immune System","Signaling by
 Rho GTPases",Mitotic,"Nervous system development","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Platelet homeostasis","Transmission across Chemical Synapses","Biological
 oxidations","Intracellular signaling by second messengers","MTOR signalling","Membrane Trafficking","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messenge
rs","Innate Immune System","Infectious disease","RHO GTPase Effectors","Mitotic G2-G2/M phases","Axon guidance","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Signaling by Ins
ulin receptor","Nitric oxide stimulates guanylate cyclase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","DAG and IP3 signaling","mTORC1-
mediated signalling","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Signaling by WNT in cancer","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Toll-li
ke Receptor Cascades","SARS-CoV Infections","RHO GTPases activate PAKs","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","G1/S Transition","Insulin receptor signalling 
cascade","cGMP effects","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","CaM pathway","Golgi Associated Vesicle Biogenesis","G alpha (i) signalling events","Signaling by AME
R1 mutants","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Centrosome maturation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","Activa
tion of the pre-replicative complex","IRS-mediated signalling","Post NMDA receptor activation events","Calmodulin induced events","Visual phototransduction","Truncations of AMER1 destabilize the destr
uction complex","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Transcription","Loss of proteins required for interphase microtubule organization fro
m the centrosome","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","PI3K Cascade","CREB1 phosphorylation through NMDA receptor-mediated activati
on of RAS signaling","Activation of AMPK downstream of NMDARs","PKA-mediated phosphorylation of CREB","The phototransduction cascade","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Replic
ation of the SARS-CoV-1 genome","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","PKB-mediated events","Ras activation upon Ca2+ influx through NMDA receptor","PKA activation",I
nactivation,"recovery and regulation of the phototransduction cascade","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","ERK/
MAPK targets","CREB phosphorylation","ERKs are inactivated","DNA Repair","Programmed Cell Death","Transport of small molecules","DNA Double-Strand Break Repair","Signaling by Nuclear Receptors",Apopto
sis,"Metabolism of lipids","Signaling by Hippo","Ion channel transport","Homology Directed Repair","ESR-mediated signaling","Signaling by VEGF","Caspase activation via extrinsic apoptotic signalling p
athway","Oncogenic MAPK signaling","Sphingolipid metabolism","Stimuli-sensing channels","Regulation of mitotic cell cycle","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)"
,"Extra-nuclear estrogen signaling","VEGFA-VEGFR2 Pathway","Caspase activation via Dependence Receptors in the absence of ligand","Glutamate binding","activation of AMPA receptors and synaptic plastic
ity","Signaling by RAS mutants","Sphingolipid de novo biosynthesis","APC/C-mediated degradation of cell cycle proteins","HDR through Homologous Recombination (HRR)","Estrogen-stimulated signaling thro
ugh PRKCZ","VEGFR2 mediated cell proliferation","Trafficking of AMPA receptors","Signaling downstream of RAS mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Ho
mologous DNA Pairing and Strand Exchange","Trafficking of GluR2-containing AMPA receptors","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","APC/C:Cdc20 mediated
 degradation of mitotic proteins","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkp
oint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{GSG2,PKIA,PRKACA}

> <broad_moa>
{"PKA inhibitor"}

> <synonyms>
{8,"Protein kinase inhibitor H-89","Protein kinase inhibitor H89",CHEBI:47495,N-(2-(4-bromocinnamylamino)ethyl)isoquinoline-5-sulfonamide,N(2(4bromocinnamylamino)ethyl)isoquinoline5sulfonamide,N-(2-(3
-(4-bromophenyl)prop-2-enylamino)ethyl)isoquinoline-5-sulfonamide,N(2(3(4bromophenyl)prop2enylamino)ethyl)isoquinoline5sulfonamide,Kinome_2783,Kinome2783,Kinome-2783,"Kinome 2783",CBiol_002015,CBiol00
2015,CBiol-002015,"CBiol 002015",KBioGR_000447,KBioGR000447,KBioGR-000447,"KBioGR 000447",KBioSS_000447,KBioSS000447,KBioSS-000447,"KBioSS 000447",CHEMBL1987756,KBio2_,KBio2,KBio2-,T6250,"H 89 2HCl",H
-89}

> <pdid>
PD005269

> <targets>
{PKA}

> <classes>
{}

> <pubchem_cids>
{3541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2982    0.7277    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19965

> <plate>
PLATE 011

> <well>
L9

> <supplier_cmpd_name>
Acitretin

> <ctcr_id>
4957

> <supplier_cmpd_id>
T1330

> <smiles>
COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C

> <pd_targets>
{SMN1,MAPT,ALDH1A1,ABCB11,ABCC4,RARA,RARB,RARG,RXRA,RXRB,RXRG,RBP1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Transporter,"Transcription factor",Reader,Oxidoreductase,"Primary active transporter","Nuclear receptor","Methyl-lysine/arginine binding protei
n","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Tudor domain","ABCB subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 1 group B",
"Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Transporters,Receptors,"Other protein targets","ATP-binding cassette transporter family","Nuclear hormone receptors","Fatty acid-binding proteins","ABCB subfamily","ABCC subfamily","2B. Retinoid X re
ceptors","1B. Retinoic acid receptors"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System",Metabolism,Hemostasis,"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Metabolism of non-coding RNA","Transmission across Chemic
al Synapses","Biological oxidations","Metabolism of lipids","Platelet activation","signaling and aggregation","Post-translational protein modification","RNA Polymerase II Transcription","Signaling by 
GPCR","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Metabolism of steroids","Response to elevated platelet cytosolic Ca
2+",SUMOylation,"Generic Transcription Pathway","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bile acid and bile salt metabolism","Platelet d
egranulation","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G alpha (i) signalling events","Post NMDA receptor activation events","Synthesis of bile acids and b
ile salts","SUMOylation of intracellular receptors","Visual phototransduction","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Synthes
is of bile acids and bile salts via 27-hydroxycholesterol","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{RARA,RARB,RARG,RBP1,RXRA,RXRB,RXRG,STAT3}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Acitretin,55079-83-9,55079839,Etretin,Soriatane,Neotigason,all-trans-Acitretin,alltransAcitretin,Acitretine,"Retinoid etretin",Acitretina,Acitretinum,TMMP,"Ro 10-1670","Ro 101670",13-cis-Acitretin,13
cisAcitretin,"Ro 10-1670/000","Ro 101670/000",UNII-LCH760E9T7,UNIILCH760E9T7,CHEBI:50173,Ro-101670000,Ro101670000,LCH760E9T7,54757-46-9,54757469,NCGC,T1330,SAM002589973,Prestw-1165,CPD000499573}

> <pdid>
PD003196

> <targets>
{Apoptosis,Autophagy,RAR/RXR}

> <classes>
{Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284513}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
   10.3003    0.4966    0.0000 Na  0  0
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8556   -0.0704    0.0000 C   0  0
   -6.8883    1.0176    0.0000 C   0  0
   -8.3468    0.6673    0.0000 O   0  0
   -8.7727   -0.7710    0.0000 P   0  0
   -9.7793    0.3411    0.0000 O   0  0
   -9.1647   -2.2189    0.0000 O   0  0
   -7.7400   -1.8589    0.0000 O   0  0
   -6.2815   -1.5086    0.0000 C   0  0
   -5.0461   -2.3579    0.0000 C   0  0
   -4.9911   -3.8551    0.0000 O   0  0
   -3.6650   -4.5580    0.0000 C   0  0
   -2.3942   -3.7612    0.0000 O   0  0
   -3.6099   -6.0579    0.0000 C   0  0
   -2.2839   -6.7608    0.0000 C   0  0
   -2.2287   -8.2598    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 12  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 19  1  0
 26 27  1  0
 27 17  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19966

> <plate>
PLATE 011

> <well>
L10

> <supplier_cmpd_name>
Bucladesine sodium salt

> <ctcr_id>
4003

> <supplier_cmpd_id>
T1418

> <smiles>
[Na].CCCC(=O)Nc1ncnc2n(cnc12)C3OC4CO[P](O)(=O)OC4C3OC(=O)CCC

> <pd_targets>
{CYP2D6,CYP1A2,NPSR1,RXFP1,LMNA,SMN1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D"
,"Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P450 1A1","Neuropeptide receptor","Relaxin recep
tor","Other nuclear protein","Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Neuropeptide S receptor","Relaxin family peptide receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Leishmania infection","Cytochrome P450 - arranged by substrate type","Leishmania parasite g
rowth and survival",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B medi
ated anti-inflammatory cytokines production","Cell Cycle","Metabolism of RNA",Mitotic,"Metabolism of non-coding RNA","M Phase","snRNP Assembly","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuc
lear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PRKACA}

> <broad_moa>
{"adenosine receptor agonist","cAMP stimulant"}

> <synonyms>
{AKOS026750104,S4241,"Bucladesine Sodium Salt"}

> <pdid>
PD001099

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{74764334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19967

> <plate>
PLATE 011

> <well>
L11

> <supplier_cmpd_name>
AR7

> <ctcr_id>
11812

> <supplier_cmpd_id>
T3955

> <smiles>
Cc1ccc(cc1)C1=Nc2c(cc(cc2)Cl)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80306-38-3,80306383,AR-7,AR7,"7-Chloro-3-(p-tolyl)-2H-benzo(b)(1,4)oxazine","7Chloro3(ptolyl)2Hbenzo(b)(1,4)oxazine","7-chloro-3-p-tolyl-2H-benzo(b)(1,4)oxazine","7chloro3ptolyl2Hbenzo(b)(1,4)oxazine
","Atypical retinoid 7",CHEMBL554764,SCHEMBL12206685,BCP25687,EX-A1249,EXA1249,MFCD27978377,s6605,ZINC42963264,AKOS032946191,CS-6249,CS6249,NCGC00347937-01,NCGC0034793701,T3955}

> <pdid>
PD060852

> <targets>
{RAR¦Á,RAR/RXR}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44250175}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    5.0987   -1.4615    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 Br  0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -5.8557   -0.0704    0.0000 C   0  0  2  0  0  0
   -6.8883    1.0175    0.0000 C   0  0
   -8.3469    0.6672    0.0000 O   0  0
   -8.7727   -0.7711    0.0000 P   0  0
   -9.7794    0.3409    0.0000 O   0  0
   -9.1646   -2.2190    0.0000 O   0  5
   -7.7400   -1.8591    0.0000 O   0  0
   -6.2815   -1.5087    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -4.9974   -3.8571    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  7  1  0
 13 12  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 22 21  1  6
 22 15  1  0
 22 23  1  0
 23 13  1  0
 23 24  1  6
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19968

> <plate>
PLATE 011

> <well>
L12

> <supplier_cmpd_name>
8-Bromo-cAMP(sodium salt)

> <ctcr_id>
12795

> <supplier_cmpd_id>
T6747

> <smiles>
[Na+].Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BROMOCAMP(SODIUM SALT","8-Bromo-cAMP sodium salt","8BromocAMP sodium salt",76939-46-3,76939463,"8-Bromo-cAMP, sodium salt","8BromocAMP, sodium salt","8-Br-cAMP sodium","8BrcAMP sodium","8-BR-CAMP NA
","8BRCAMP NA",UNII-1PVH7X89H4,UNII1PVH7X89H4,8-Br-cAMP,8BrcAMP,1PVH7X89H4,8-bromo-cAMP,8bromocAMP,MFCD00005844,"8-Br-cAMP sodium salt","8BrcAMP sodium salt",8-Bromoadenosine-3',8Bromoadenosine3',"5'-
cyclic monophosp","5'cyclic monophosp",T6747,"8-Bromo-cAMP(sodium salt)"}

> <pdid>

> <targets>
{PKA}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{23702958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    3.3920   -1.3678    0.0000 C   0  0
    1.9632   -0.9113    0.0000 O   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
   -2.4733   -4.9532    0.0000 C   0  0
   -2.1545   -6.4190    0.0000 C   0  0
   -3.2644   -7.4280    0.0000 C   0  0
   -4.6932   -6.9713    0.0000 C   0  0
   -5.8031   -7.9803    0.0000 C   0  0
   -7.2319   -7.5236    0.0000 C   0  0
   -7.5508   -6.0579    0.0000 C   0  0
   -6.4409   -5.0489    0.0000 C   0  0
   -5.0121   -5.5056    0.0000 C   0  0
   -3.9022   -4.4966    0.0000 C   0  0
   -8.3445   -8.5309    0.0000 C   0  0
   -8.0282   -9.9971    0.0000 O   0  0
   -9.7726   -8.0721    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 17  9  1  0
 13 18  1  0
 18  9  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19969

> <plate>
PLATE 011

> <well>
L13

> <supplier_cmpd_name>
Adapalene

> <ctcr_id>
42

> <supplier_cmpd_id>
T1093

> <smiles>
COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)c5ccc6cc(ccc6c5)C(O)=O

> <pd_targets>
{RARB,RARG,RORC,LMNA,RARA,GROES,GROL,HSPD1,HSPE1,TDP1,BLM,GLRA1,RXRB,RXRG,RXRA,JUN,TLR2,GOT1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Unclassified protein","Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Nuclear receptor",Hydrolase,"Ligand-gated ion channel","Toll-
like and Il-1 receptors",Transferase,"Nuclear hormone receptor subfamily 1","Glycine receptor","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone re
ceptor subfamily 1 group F","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear horm
one receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B
 member 3","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Ligand-gated ion channels","Catalytic receptors","1B. Retinoic acid receptors","1F. Retinoic acid-related orphans","Glycine receptors","2B. Retin
oid X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","DNA Repair","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription",Mitotic,"Post-translational protein
 modification","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","Metabolism of amino acids and derivatives","Generic Transcription
 Pathway","M Phase",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Methio
nine salvage pathway","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Synthesis of bile a
cids and bile salts","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Cascade","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Synthesis of b
ile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase
 of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{RARA,RARB,RARG,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{106685-40-9,106685409,Differin,"6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid","6(3(Adamantan1yl)4methoxyphenyl)2naphthoic acid",Adapaleno,Adapalenum,"Adapalenum (INN-Latin)","Adapalenum (I
NNLatin)","Adapaleno (INN-Spanish)","Adapaleno (INNSpanish)",CD-271,CD271,"CD 271","6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid","6(3(1Adamantyl)4methoxyphenyl)2naphthoic acid",6-(3-(1-adaman
ty,6(3(1adamanty,T1093,S1276,Adapalene}

> <pdid>
PD001297

> <targets>
{Others,Apoptosis,Autophagy,RAR/RXR}

> <classes>
{Others,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{60164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.1758    2.6407    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0  1  0  0  0
    3.5957    0.0000    0.0000 C   0  0  2  0  0  0
    5.0965    0.0000    0.0000 N   0  0
    5.8553    1.2801    0.0000 C   0  0
    7.3138    0.9294    0.0000 N   0  0
    7.4305   -0.5652    0.0000 C   0  0
    6.0445   -1.1387    0.0000 C   0  0
    5.8481   -2.6258    0.0000 N   0  0
    7.0378   -3.5394    0.0000 C   0  0
    6.8415   -5.0265    0.0000 N   0  0
    8.4239   -2.9659    0.0000 N   0  0
    8.6202   -1.4788    0.0000 C   0  0
   10.0063   -0.9053    0.0000 O   0  0
    2.7140   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.4540   -2.2420    0.0000 H   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4540    2.2420    0.0000 H   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 P   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2636    2.2496    0.0000 O   0  5
   -2.5801   -0.0303    0.0000 O   0  0
   12.5070   -1.1929    0.0000 Na  0  3
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18  2  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 21 25  2  0
M  CHG  2  24  -1  26   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19970

> <plate>
PLATE 011

> <well>
L14

> <supplier_cmpd_name>
GUANOSINE 3':5'-CYCLIC MONOPHOSPHATE SOD

> <ctcr_id>
12796

> <supplier_cmpd_id>
T5065

> <smiles>
O[C@H]1[C@H](N2C=NC3=C2N=C(N)NC3=O)O[C@@]4([H])[C@@]1([H])OP(OC4)([O-])=O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{073248,40732-48-7,40732487,UNII-6WYT1TNR45,UNII6WYT1TNR45,"Sodium guanosine cyclic monophosphate","Guanosine Monophosphate Monosodium Salt","cyclic gmp","Guanosine 3',5'-cyclic monophosphate sodium s
alt","Guanosine 3',5'cyclic monophosphate sodium salt",6WYT1TNR45,GUANOSINE3:5-CYCLICMONOPHOSPHATESODIUMSALT,GUANOSINE3:5CYCLICMONOPHOSPHATESODIUMSALT,MFCD00038424,Mono,T5065,"GUANOSINE 3':5'-CYCLIC M
ONOPHOSPHATE SOD"}

> <pdid>

> <targets>
{PKG}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{135445730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0935    0.7438    0.0000 C   0  0
   -7.4425    0.1216    0.0000 C   0  0
   -8.3318    1.3345    0.0000 C   0  0
   -9.7731    0.7903    0.0000 C   0  0
  -11.2618    1.3065    0.0000 C   0  0
  -11.2158    2.7942    0.0000 C   0  0
   -9.8195    3.3018    0.0000 C   0  0
   -8.3029    2.8158    0.0000 C   0  0
   -9.0248    2.1315    0.0000 C   0  0
  -10.3729    0.2502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 21  1  0
 25 30  1  0
 30 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19971

> <plate>
PLATE 011

> <well>
L15

> <supplier_cmpd_name>
CD437

> <ctcr_id>
7657

> <supplier_cmpd_id>
T4371

> <smiles>
OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5

> <pd_targets>
{ALOX12,KDM4E,MAPT,KMT2A,MEN1,HSD17B10,RORC,ALOX15,MAPK1,HPGD,CYP3A4,RARB,TP53,RARG,RARA,FTL,LEF,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein",Protease,Eraser,Reader,Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450","Cysteine prote
ase","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Metallo protease","Cysteine protease CA clan","Jumonji domain-containing","Nuc
lear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Metallo protease MAE clan","Cysteine protease C1A fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor s
ubfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Lipoxygenases,"1.14.11.- Histone demethylases","1F. Retinoic
 acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP3 family","1B. Retinoic acid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subf
amily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cell Cycle","Metabolism of proteins","Vesicle-mediated transport",Disease,"Metabolism of lipids","Transmission across C
hemical Synapses","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Post-translational protein modification","Membrane Traf
ficking","Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amin
o acid catabolism","Generic Transcription Pathway","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints",SUMOylation,"trans-Golgi Network Vesicle Budding","Uptake and actions of bacterial toxins
","Phase I - Functionalization of compounds","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5
) Cascade","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","p53-Dependent G1/S DNA damage checkpoint","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle 
Biogenesis","Uptake and function of anthrax toxins","Ethanol oxidation","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88
 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","SUMOylation of intracellular receptors","Biosynthesis of 
DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","Stabilization 
of p53","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{125316-60-1,125316601,CD437,AHPN,"Cd 437","O-Desmethyl Adapalene","ODesmethyl Adapalene",CD-437,"6-(3-(1-adamantyl)-4-hydroxyphenyl)naphthalene-2-carboxylic acid","6(3(1adamantyl)4hydroxyphenyl)napht
halene2carboxylic acid","6-(3-(1-Adamantyl)-4-hydroxyphenyl)-2-naphthalenecarboxylic Acid","6(3(1Adamantyl)4hydroxyphenyl)2naphthalenecarboxylic Acid",6-(3-(1-Adamantyl)-4-hydroxyphenyl)-2-naphthalen,
6(3(1Adamantyl)4hydroxyphenyl)2naphthalen,T4371,C5865,nan,"CD 437"}

> <pdid>
PD003472

> <targets>
{"RAR gamma Agonist"}

> <classes>
{}

> <pubchem_cids>
{135411}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 S   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -5.1519   -4.0729    0.0000 O   0  0
   -2.9152   -5.5365    0.0000 N   0  0
   -1.4469   -5.2297    0.0000 C   0  0
   -0.3297   -6.2307    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  2  0  0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8919   -5.2525    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19972

> <plate>
PLATE 011

> <well>
L16

> <supplier_cmpd_name>
AZD1208

> <ctcr_id>
11440

> <supplier_cmpd_id>
T2300

> <smiles>
c1(c(cccc1/C=C/1\SC(=O)NC1=O)c1ccccc1)N1CCC[C@H](C1)N

> <pd_targets>
{PIM1,PIM3,PIM2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","FLT3 signaling in disease","Signaling by FLT3 ITD and TKD mutants","STAT5 activation downstream of FLT3 ITD
 mutants"}

> <broad_targets>
{PIM1,PIM2,PIM3}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{AZD1208,1204144-28-4,1204144284,AZD-1208,UNII-S98NFM1378,UNIIS98NFM1378,CHEMBL2048872,S98NFM1378,"AZD 1208",GTPL7698,SCHEMBL1580644,AOB87151,EX-A1804,EXA1804,2236AH,BDBM50387298,MFCD25976757,NSC77606
6,NSC799343,s7104,ZINC84670255,AKOS025404917,CCG-268400,CCG268400,CS-1668,CS1668,NSC-776066,NSC-799,NSC799,T2300}

> <pdid>
PD010621

> <targets>
{Pim,Pim1,Pim2,Pim3,Apoptosis,Autophagy}

> <classes>
{Chromatin/Epigenetic,JAK/STAT signaling,Apoptosis,Autophagy,JAK/STAT Signaling}

> <pubchem_cids>
{58423153}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19973

> <plate>
PLATE 011

> <well>
L17

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
T1051

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 N   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.8005    4.4926    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 10  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19974

> <plate>
PLATE 011

> <well>
L18

> <supplier_cmpd_name>
Pim1/AKK1-IN-1

> <ctcr_id>
12797

> <supplier_cmpd_id>
T5093

> <smiles>
C1=CC(=CN=C1)C(=O)NC2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)C#N

> <pd_targets>
{STK11,TNIK,BMP2K,GAK,STK16,NEK2,AAK1,AXL,PIM1,STK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","STE protein kinase group","Other protein kinase group","TK protein kinase group","CAMK protein kinase CAMK1 family","STE protein kinase STE
20 family","Other protein kinase NAK family","Other protein kinase NEK family","Tyrosine protein kinase Axl family","CAMK protein kinase PIM family","CAMK protein kinase LKB subfamily","STE protein ki
nase MSN subfamily","STE protein kinase MST subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kina
ses","CAMK-like (CAMKL) family","STE20 family","Other protein kinases","TK: Tyrosine kinase","PIM family","LKB subfamily","MSN subfamily","Numb-associated kinase (NAK) family","NAK family","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Receptor tyrosine kinases (RTKs)","MST subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Vesicle-mediated transport","Cell Cycle","Signal Transduction",Disease,"RNA Polymerase II Transcription","Cellular response
s to stress","Membrane Trafficking",Mitotic,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Hippo","Generic Tr
anscription Pathway","Cellular Senescence","trans-Golgi Network Vesicle Budding","Regulation of mitotic cell cycle","Clathrin-mediated endocytosis","Signaling by VEGF","FLT3 signaling in disease","Tra
nscriptional Regulation by TP53","Oxidative Stress Induced Senescence","Golgi Associated Vesicle Biogenesis","APC/C-mediated degradation of cell cycle proteins","Cargo recognition for clathrin-mediate
d endocytosis","VEGFA-VEGFR2 Pathway","Signaling by FLT3 ITD and TKD mutants","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","STAT5 activa
tion downstream of FLT3 ITD mutants","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins
 prior to satisfation of the cell cycle checkpoint","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IM1/AKK1IN,1093222-27-5,1093222275,Pim1/AKK1-IN-1,Pim1/AKK1IN1,"LKB1/AAK1 dual inhibitor","N-(5-(4-Cyanophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)-3-pyridinecarboxamide","N(5(4Cyanophenyl)1Hpyrrolo(2,3b)
pyridin3yl)3pyridinecarboxamide","LKB1 (AAK1 dual inhibitor)","Pim1 AKK1-IN-1","Pim1 AKK1IN1",N-(5-(4-cyanophenyl)-1H-pyrrolo(2,N(5(4cyanophenyl)1Hpyrrolo(2,3-b)pyridin-3-yl)pyridine-3-,3b)pyridin3yl)
pyridine3,T5093}

> <pdid>
PD012950

> <targets>
{Pim1}

> <classes>
{"JAK/STAT signaling"}

> <pubchem_cids>
{44588117}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 O   0  0
    9.0967   -3.7463    0.0000 C   0  0
   10.3971   -2.9985    0.0000 O   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 15 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 14  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19975

> <plate>
PLATE 011

> <well>
L19

> <supplier_cmpd_name>
palovarotene

> <ctcr_id>
11395

> <supplier_cmpd_id>
T4538

> <smiles>
O=C(O)c1ccc(cc1)/C=C/c3cc4c(cc3Cn2cccn2)C(C)(C)CCC4(C)C

> <pd_targets>
{RARG}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group B member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1B. Retinoic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Nuclear Receptor transcription pathway"}

> <broad_targets>
{RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{"Palovarotene (USAN:INN)",Palovarotene,410528-02-8,410528028,R-667,R667,RO-3300074,RO3300074,UNII-28K6I5M16G,UNII28K6I5M16G,"R 667",RG-667,RG667,28K6I5M16G,"Ro 3300074","Palovarotene(R 667)","Palovar
otene (USAN/INN)",GTPL8276,SCHEMBL4658931,"Clementia (proposed trade name)",CHE,T4538,palovarotene}

> <pdid>
PD051251

> <targets>
{RAR¦Ã,Autophagy,RAR/RXR}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10295295}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   15.8828    3.3639    0.0000 C   0  0
   14.3846    3.2899    0.0000 N   0  0
   13.6679    4.6075    0.0000 C   0  0
   12.1908    4.8688    0.0000 C   0  0
   11.0656    3.8768    0.0000 C   0  0
   11.1250    2.3707    0.0000 N   0  0
   12.3571    1.5024    0.0000 C   0  0
   13.8013    1.9079    0.0000 C   0  0
    9.8081    1.6509    0.0000 C   0  0
    8.5272    2.4315    0.0000 O   0  0
    9.7720    0.1505    0.0000 C   0  0
   11.0510   -0.6331    0.0000 C   0  0
   11.0119   -2.1326    0.0000 C   0  0
    9.6937   -2.8485    0.0000 C   0  0
    8.4194   -2.0667    0.0000 C   0  0
    8.4538   -0.5653    0.0000 C   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    5.2521   -4.3116    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 O   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.6012    0.0028    0.0000 C   0  0
    2.7149    1.2130    0.0000 C   0  0
    3.3199    2.5856    0.0000 C   0  0
    4.8111    2.7481    0.0000 C   0  0
    5.6973    1.5379    0.0000 C   0  0
    5.0924    0.1653    0.0000 C   0  0
    7.1885    1.7003    0.0000 Cl  0  0
    1.2908    0.7446    0.0000 N   0  0
    1.2965   -0.7554    0.0000 C   0  0
    0.0863   -1.6416    0.0000 O   0  0
   13.6256    0.3340    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 23  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19976

> <plate>
PLATE 011

> <well>
L20

> <supplier_cmpd_name>
CX-6258 HCl

> <ctcr_id>
11551

> <supplier_cmpd_id>
T6148

> <smiles>
CN1CCCN(CC1)C(=O)c1cccc(c1)c1ccc(o1)/C=C/1\c2c(ccc(c2)Cl)NC1=O.Cl

> <pd_targets>
{PIM2,PIM3,FLT3,PIM1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","TK protein kinase group","CAMK protein kinase PIM family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","PIM family","TK: Tyrosine kinase","Receptor tyrosine kinases (R
TKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Insulin receptor","FLT3 signali
ng in disease","Insulin receptor signalling cascade","Signaling by FLT3 ITD and TKD mutants","IRS-mediated signalling","STAT5 activation downstream of FLT3 ITD mutants","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"X6258 HC","CX-6258 HCl","CX6258 HCl",1353859-00-3,1353859003,"CX-6258 Hydrochloride","CX6258 Hydrochloride","CX 6258 hydrochloride",C26H24ClN3O3.ClH,CX6258(HCL),2343AH,s7041,CCG-269675,CCG269675,AC-
32984,AC32984,BS-15346,BS15346,SW219450-1,SW2194501,EC-000.2545,EC000.2545,A14275,J-690143,J690143,T6148}

> <pdid>
PD012443

> <targets>
{Pim1,Pim2,Pim3}

> <classes>
{Chromatin/Epigenetic,"JAK/STAT signaling"}

> <pubchem_cids>
{72201040}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   13.0028    2.9797    0.0000 O   0  0
   14.2989    0.7275    0.0000 N   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8993    0.7252    0.0000 C   0  0
   18.1984    1.4752    0.0000 C   0  0
   18.1984    2.9752    0.0000 C   0  0
   19.4974    3.7252    0.0000 O   0  0
   16.8994    3.7252    0.0000 C   0  0
   15.6003    2.9753    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  3 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19977

> <plate>
PLATE 011

> <well>
L21

> <supplier_cmpd_name>
Fenretinide

> <ctcr_id>
7641

> <supplier_cmpd_id>
T1872

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1

> <pd_targets>
{KDM4E,MAPT,KMT2A,MEN1,LEF,THPO,HSD17B10,RBP4,PMP22,MAPK1,BLM,LMNA,ALDH1A1,FFP,TP53,GMNN,FTL,HTT,RORC,CYP3A4,NFKB1,NS1,HPGD,ALOX15,HIF1A,IDO2,MTOR,IDO1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Transcription factor",Eraser,Reader,Protease,Oxidoreductase,Kinase,Transfera
se,"Nuclear receptor","Cytochrome P450","Lysine demethylase",Bromodomain,"Metallo protease","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Jumo
nji domain-containing","Metallo protease MAE clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CA clan","Atypical protein 
kinase group","Metallo protease M34 family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","Atypical pro
tein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Fatty acid-binding proteins","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","1.13.
11.- Dioxygenases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","Prostaglandin synthases",Lipoxygenases,Atypical,"
Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,Hemostasis,Metabolism,"Signal Transduction","Developmental Biology","Immune System","DNA Repair","Cell Cycle","Vesicle-mediated transport","Gene expression (Transcription)",
"Cellular responses to external stimuli","Transmission across Chemical Synapses","Infectious disease","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Sig
naling by GPCR","Nervous system development","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Cell Cycle Checkpoints","Membrane Trafficking","RNA Polymerase II 
Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Cellular responses to stress","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bact
erial toxins","Platelet Aggregation (Plug Formation)","Branched-chain amino acid catabolism","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Re
ceptor Cascades","Homology Directed Repair","M Phase","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Cellular response to hypoxia","Tryptophan catabolism","Activation of NMDA r
eceptors and postsynaptic events","Uptake and function of anthrax toxins","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by MECP2","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Transcriptional Regulation by TP53","Post NMDA receptor activation events","Visual phototransduction","MyD88 cascade initiated on plasma membrane","HDR through Homologous 
Recombination (HRR)","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Respons
e and Cell Migration","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Activation of AMPK downstre
am of NMDARs","The canonical retinoid cycle in rods (twilight vision)","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","B
iosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase 
COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARA}

> <broad_moa>
{"apoptosis stimulant","retinoid receptor agonist"}

> <synonyms>
{FENRETINIDE,65646-68-6,65646686,N-(4-Hydroxyphenyl)retinamide,N(4Hydroxyphenyl)retinamide,4-HPR,4HPR,4-hydroxyphenylretinamide,4hydroxyphenylretinamide,"4-Hydroxyphenyl retinamide","4Hydroxyphenyl re
tinamide","Retinoic acid p-hydroxyanilide","Retinoic acid phydroxyanilide",all-trans-4'-Hydroxyretinanilide,alltrans4'Hydroxyretinanilide,Fenretinida,Fenretinidum,McN-R-1967,McNR1967,4-hydroxy(phenyl)
retinamide,4hydroxy(phenyl)retinamide,T1872,nan,Fenretinide}

> <pdid>
PD002707

> <targets>
{RAR (pan) Agonist,Autophagy,RAR/RXR}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5288209}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -5.7434   -5.3044    0.0000 F   0  0
   -4.6579   -4.2692    0.0000 C   0  0
   -5.0121   -2.8117    0.0000 F   0  0
   -6.0972   -3.8470    0.0000 F   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0  1  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  1  0
 19 14  1  0
 17 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  1
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19978

> <plate>
PLATE 011

> <well>
L22

> <supplier_cmpd_name>
TP-3654

> <ctcr_id>
12798

> <supplier_cmpd_id>
T4523

> <smiles>
FC(F)(F)c1cccc(c1)c2cnc3ccc(nn23)N[C@H]4CC[C@@H](CC4)C(C)(C)O

> <pd_targets>
{PIM1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","FLT3 signaling in disease","Signaling by FLT3 ITD and TKD mutants","STAT5 activation downstream of FLT3 ITD
 mutants"}

> <broad_targets>
{}

> <broad_moa>
{1,4,"5-trisphosphate inhibitor"}

> <synonyms>
{P365,EOB0N7BOY4,SGI-9481,SGI9481,TP-3654,TP3654,1361951-15-6,1361951156,UNII-EOB0N7BOY4,UNIIEOB0N7BOY4,SCHEMBL102560,CHEMBL3975308,SCHEMBL19986953,SCHEMBL20794171,SCHEMBL22421478,BDBM242374,BCP30070,
EX-A1828,EXA1828,NSC805149,AKOS032960444,CS-6293,CS6293,NSC-805149,SB17245,"TP3654; TP 3654",BS-15262,BS15262,T4523}

> <pdid>
PD063652

> <targets>
{Pim 1,Pim 3,Pim}

> <classes>
{JAK/STAT signaling,JAK/STAT Signaling}

> <pubchem_cids>
{66598080}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    6.1678    0.1022    0.0000 C   0  0
    6.3228   -1.3897    0.0000 C   0  0
    4.9518   -1.9982    0.0000 N   0  0
    4.2018   -3.2949    0.0000 N   0  0
    2.7349   -2.9813    0.0000 C   0  0
    1.6126   -3.9776    0.0000 C   0  0
    0.1615   -3.6188    0.0000 C   0  0
   -0.8777   -4.7004    0.0000 C   0  0
   -0.4606   -6.1413    0.0000 C   0  0
    0.9958   -6.5004    0.0000 C   0  0
    2.0350   -5.4188    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9494   -0.8823    0.0000 C   0  0
    4.7010    0.4158    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1902   -7.5079    0.0000 N   0  0
   -6.4866   -8.2624    0.0000 C   0  0
   -6.4814   -9.7624    0.0000 C   0  0
   -5.1798  -10.5079    0.0000 O   0  0
   -3.8833   -9.7534    0.0000 C   0  0
   -3.8885   -8.2534    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14  1  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 21 31  2  0
 31 32  1  0
 32 33  2  0
 33 15  1  0
 33 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19979

> <plate>
PLATE 011

> <well>
M3

> <supplier_cmpd_name>
LY2109761

> <ctcr_id>
867

> <supplier_cmpd_id>
T2123

> <smiles>
C1Cn2nc(c3ccccn3)c(c2C1)c4ccnc5cc(OCCN6CCOCC6)ccc45

> <pd_targets>
{TGFBR1,TGFBR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases","Type II receptor serine/thr
eonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR1,TGFBR2}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{Q27082613,W-5549,W5549,J-514249,J514249,"LY2109761,CAS:700874-71-1","LY2109761,CAS:700874711",LY2109761,700874-71-1,700874711,"LY 2109761",LY-2109761,C26H27N5O2,"Dihydropyrrolopyrazole, 15d",cc-120,c
c120,MLS006010968,CHEMBL260015,GTPL8075,SCHEMBL3737735,BDBM21509,DTXSID30470111,EX-A071,EXA071,HMS3674E17,AMY,T2123,S2704}

> <pdid>
PD003212

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{11655119}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   11.8498    3.9328    0.0000 C   0  0
   10.3498    3.9230    0.0000 C   0  0
    9.5901    5.2174    0.0000 C   0  0
   10.3335    6.5202    0.0000 C   0  0
    9.5769    7.8154    0.0000 N   0  0
    8.0769    7.8078    0.0000 C   0  0
    7.3335    6.5050    0.0000 N   0  0
    8.0900    5.2096    0.0000 C   0  0
    7.3442    3.9074    0.0000 N   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19980

> <plate>
PLATE 011

> <well>
M4

> <supplier_cmpd_name>
PF-4708671

> <ctcr_id>
11434

> <supplier_cmpd_id>
T2002

> <smiles>
CCc1cncnc1N1CCN(Cc2nc3c([nH]2)cc(cc3)C(F)(F)F)CC1

> <pd_targets>
{RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","p70 subfamily"}

> <pathway_reactome>
{"Signal Transduction","MTOR signalling","mTORC1-mediated signalling"}

> <broad_targets>
{RPS6KB1}

> <broad_moa>
{"ribosomal protein inhibitor"}

> <synonyms>
{F470867,PF-4708671,PF4708671,1255517-76-0,1255517760,"PF 4708671",PF-04708671,PF04708671,MFCD18086922,C19H21F3N6,5FI,MLS006011193,GTPL8036,CHEMBL2134202,SCHEMBL17714406,AOB5417,DTXSID10680074,EX-A248
,EXA248,SYN1177,HMS3263P20,HMS3651E14,HMS3673K17,BCP07961,Tox21_501279,Tox21501279,Tox21-501279,"Tox21 501279",2644AH,s216,T2002}

> <pdid>
PD003285

> <targets>
{"p70 S6K"}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{51371303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    1.4103   -7.9408    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -0.8791   -4.6991    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    2.0333   -5.4186    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    6.3228   -1.3913    0.0000 C   0  0
    6.1683    0.1008    0.0000 C   0  0
    4.7016    0.4150    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    3.8994    3.7477    0.0000 C   0  0
    3.9020    5.2477    0.0000 N   0  0
    5.1973    2.9959    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19981

> <plate>
PLATE 011

> <well>
M5

> <supplier_cmpd_name>
Galunisertib

> <ctcr_id>
1906

> <supplier_cmpd_id>
T2510

> <smiles>
Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(N)=O

> <pd_targets>
{RIPK2,ACVR1B,MAPK14,TGFBR2,KDR,TGFBR1,BMPR1B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","CMGC protein kinase group","TK protein kinase group","TKL protein kinase RIPK family","TKL protein kinase STKR family","CMGC protein kinase 
MAPK family","Tyrosine protein kinase VEGFR family","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP k
inases)","TK: Tyrosine kinase","Receptor interacting protein kinase (RIPK) family","Receptor serine/threonine kinase (RSTK) family","p38 subfamily","Receptor tyrosine kinases (RTKs)","Type I receptor 
serine/threonine kinases","Type II receptor serine/threonine kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Innate Immune System","Signaling by NODAL","Diseases of signal transduction by growth factor receptors and second messengers","S
ignaling by Receptor Tyrosine Kinases","Signaling by TGFB family members","Toll-like Receptor Cascades","Regulation of signaling by NODAL","Signaling by TGF-beta Receptor Complex in Cancer","Signaling
 by VEGF","Signaling by BMP","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation 
Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","MAP kinase activation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{Galunisertib,700874-72-2,700874722,LY2157299,"LY 2157299",LY-2157299,UNII-3OKH1W5LZE,UNII3OKH1W5LZE,"Galunisertib (LY2157299)",3OKH1W5LZE,ly2157299(galunisertib),"Galunisertib (USAN:INN)",galuniserti
bum,"Galunisertib (USAN)",PubChem22590,GTPL7797,CHEMBL2364611,SCHEMBL129221,T2510,S2230}

> <pdid>
PD003327

> <targets>
{TGF-beta/Smad,TGF-² Receptor}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10090485}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
   -0.0012    3.0071    0.0000 C   0  0
    1.2954    3.7612    0.0000 C   0  0
    1.2906    5.2612    0.0000 C   0  0
   -0.0108    6.0071    0.0000 C   0  0
   -1.3074    5.2530    0.0000 C   0  0
    2.5879    6.0157    0.0000 N   0  0
    3.8906    5.2720    0.0000 C   0  0
    5.1861    6.0282    0.0000 C   0  0
    5.1789    7.5282    0.0000 O   0  0
    3.8763    8.2720    0.0000 C   0  0
    2.5809    7.5158    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19982

> <plate>
PLATE 011

> <well>
M6

> <supplier_cmpd_name>
LJI308

> <ctcr_id>
12799

> <supplier_cmpd_id>
T6878

> <smiles>
Oc1c(F)cc(cc1F)-c1cnccc1-c1ccc(cc1)N1CCOCC1

> <pd_targets>
{RPS6KA3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","RSK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LJI308,1627709-94-7,1627709947,LJI-308,CHEMBL3604794,"2,6-Difluoro-4-(4-(4-(4-morpholinyl)phenyl)-3-pyridinyl)-phenol","2,6Difluoro4(4(4(4morpholinyl)phenyl)3pyridinyl)phenol",SCHEMBL22374661,BCP2414
9,EX-A2325,EXA2325,BDBM50111384,s7871,ZINC334163679,CCG-268264,CCG268264,CS-5380,CS5380,AC-32954,AC32954,BS-15508,BS15508,HY-19713,HY19713,"LJI308, >=98 (HPLC)",A1437,T6878}

> <pdid>
PD071551

> <targets>
{"S6 Kinase",RSK1,RSK2,RSK3}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{118704762}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8983   -0.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6191    7.4957    0.0000 O   0  0
   -3.9225    8.2398    0.0000 C   0  0
   -5.2696    7.6094    0.0000 C   0  0
   -6.2810    8.7171    0.0000 N   0  0
   -5.5400   10.0213    0.0000 N   0  0
   -4.0707    9.7196    0.0000 C   0  0
   -2.9564   10.7249    0.0000 C   0  0
   -1.5025   10.3779    0.0000 C   0  0
   -0.4721   11.4680    0.0000 C   0  0
   -0.9009   12.9054    0.0000 O   0  0
   -2.3601   13.2527    0.0000 C   0  0
   -3.3905   12.1626    0.0000 C   0  0
   -7.7724    8.5499    0.0000 C   0  0
   -8.9598    7.7754    0.0000 C   0  0
   -8.9931    9.2751    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 11 27  2  0
 27 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19983

> <plate>
PLATE 011

> <well>
M7

> <supplier_cmpd_name>
LY3200882

> <ctcr_id>
12800

> <supplier_cmpd_id>
T5125

> <smiles>
CC(C)(O)c1cc(Nc2cc(Oc3cn(nc3C3CCOCC3)C3CC3)ccn2)ccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{NSC-802451,NSC802451,LY3200882,1898283-02-7,1898283027,LY-3200882,UNII-19HY34R6UN,UNII19HY34R6UN,19HY34R6UN,"LY 3200882",CHEMBL4594432,SCHEMBL17645407,BCP20882,EX-A1680,EXA1680,s8772,AC-31400,AC31400
,BS-15855,BS15855,HY-103021,HY103021,CS-0023129,CS0023129,A16816,C1(CC1)N1N=C(C(=C1)OC1=CC(=NC=C1)NC1=CC(=NC=C1)C(C,T5125}

> <pdid>
PD077972

> <targets>
{TGF-¦ÂRI (ALK5),TGF-² Receptor}

> <classes>
{Stem Cells,TGF-beta/Smad}

> <pubchem_cids>
{121249291}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -9.1031    5.2364    0.0000 N   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -5.2078    5.9992    0.0000 C   0  0
   -3.9051    5.2554    0.0000 C   0  0
   -2.6096    6.0116    0.0000 C   0  0
   -1.3070    5.2679    0.0000 F   0  0
   -2.6168    7.5116    0.0000 C   0  0
   -1.3213    8.2678    0.0000 O   0  0
   -3.9194    8.2554    0.0000 C   0  0
   -3.9265    9.7554    0.0000 F   0  0
   -5.2148    7.4992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19984

> <plate>
PLATE 011

> <well>
M8

> <supplier_cmpd_name>
LJH685

> <ctcr_id>
12801

> <supplier_cmpd_id>
T6877

> <smiles>
CN1CCN(CC1)c1ccc(cc1)c1ccncc1c1cc(F)c(O)c(F)c1

> <pd_targets>
{RPS6KA3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","RSK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LJH685,1627710-50-2,1627710502,LJH-685,"2,6-Difluoro-4-(4-(4-(4-Methylpiperazin-1-Yl)phenyl)pyridin-3-Yl)phenol","2,6Difluoro4(4(4(4Methylpiperazin1Yl)phenyl)pyridin3Yl)phenol",UNII-27CZQ807C1,UNII27
CZQ807C1,CHEMBL3604793,"LJH 685",27CZQ807C1,"2,6-Difluoro-4-(4-(4-(4-methyl-1-piperazinyl)phenyl)-3-pyridinyl)-phenol","2,6Difluoro4(4(4(4methyl1piperazinyl)phenyl)3pyridinyl)phenol",2,6-difluoro-4-(4
-(,6difluoro4(4(,T6877}

> <pdid>
PD071553

> <targets>
{"S6 Kinase",RSK1,RSK2,RSK3}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{73010393}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 N   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9649   11.1981    0.0000 C   0  0
   -4.9571   12.3092    0.0000 C   0  0
   -3.4911   11.9920    0.0000 C   0  0
   -3.0327   10.5638    0.0000 C   0  0
   -4.0404    9.4527    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -2.1880    3.7544    0.0000 C   0  0
   -2.6517    5.1810    0.0000 C   0  0
   -1.6483    6.2959    0.0000 C   0  0
   -0.1810    5.9844    0.0000 C   0  0
    0.2828    4.5579    0.0000 C   0  0
   -0.7206    3.4429    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 30 18  1  0
 16 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 11 37  2  0
 37  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19985

> <plate>
PLATE 011

> <well>
M9

> <supplier_cmpd_name>
BIBF0775

> <ctcr_id>
12802

> <supplier_cmpd_id>
T5197

> <smiles>
CCN(C)C(=O)c1ccc2c(NC(=O)\C2=C(/Nc2ccc(CN3CCCCC3)cc2)c2ccccc2)c1

> <pd_targets>
{TGFBR2,TGFBR1,PDGFRA,ALK,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","TKL
 protein kinase STKR Type 2 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","Receptor serine/threonine kinase (RSTK) family","Receptor tyrosine kinases (RTKs)","Type II recep
tor serine/threonine kinases","Type I receptor serine/threonine kinases","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I
V RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","Signaling by TGF-beta Receptor Complex in Ca
ncer","Signaling by PDGFR in disease","Signaling by VEGF","Loss of Function of SMAD2/3 in Cancer","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","SMAD2/3 Phosphorylation Motif Mutants in Ca
ncer","Imatinib-resistant PDGFR mutants","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27468028,BIBF0775,334951-90-5,334951905,SCHEMBL3151537,SCHEMBL3151544,BIBF-0775,BCP30371,EX-A3228,EXA3228,s2234,"BIBF-0775; BIBF 0775","BIBF0775; BIBF 0775",AC-31388,AC31388,BS-16590,BS16590,HY-1378
3,HY13783,AK01050346,CS-0007863,CS0007863,1333112-80-3,1333112803,T5197}

> <pdid>
PD082502

> <targets>
{TGF¦ÂR1(ALK5)}

> <classes>
{"Stem Cells",Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{135837779}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    1.3170   -9.7449    0.0000 F   0  0
    2.6082   -7.4904    0.0000 C   0  0
    3.9099   -8.2359    0.0000 O   0  0
    2.6030   -5.9904    0.0000 C   0  0
    3.8995   -5.2359    0.0000 F   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 18  1  0
 16 27  1  0
 27 28  2  0
 28  6  1  0
 28 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19986

> <plate>
PLATE 011

> <well>
M10

> <supplier_cmpd_name>
BI-D1870

> <ctcr_id>
4314

> <supplier_cmpd_id>
T6171

> <smiles>
CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12

> <pd_targets>
{RPS6KA6,CSNK1A1,RPS6KA1,RPS6KA2,RPS6KA3,JAK2,VRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CK1 protein kinase group","TK protein kinase group","AGC protein kinase RSK family","CK1 protein kinase CK1 family","Tyrosine protein kinase
 JakA family","CK1 protein kinase VRK family","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","Receptor kinases","RSK family","Casein kinase 1 (CK1) family","TK: Tyro
sine kinase","Vaccina related kinase (VRK) family","RSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Neuronal System",Disease,"Immune System","Cell Cycle","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System
",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","Signaling by WNT in cancer","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","M Phase","Activation of N
MDA receptors and postsynaptic events","Signaling by AMER1 mutants","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Truncation
s of AMER1 destabilize the destruction complex","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","Mitotic Anaphase","CREB1 phosphorylation through NMDA receptor-mediated
 activation of RAS signaling","MAP kinase activation","Nuclear Envelope (NE) Reassembly","RSK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Re
formation","CREB phosphorylation"}

> <broad_targets>
{RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA6}

> <broad_moa>
{"ribosomal protein inhibitor"}

> <synonyms>
{BI-D1870,BID1870,501437-28-1,501437281,C19H23F2N5O2,cc-687,cc687,CHEMBL573107,GTPL8038,SCHEMBL13881333,BDBM25017,DTXSID40648506,SYN1020,BCPP000343,HMS3244C11,HMS3244C12,HMS3244D11,HMS3651D17,HMS3674C
15,BCP01977,EX-A2471,EXA2471,ABP000282,BI-D-1870,MFCD11223662,NSC747342,s2,T6171,SY-BI-D1870,S2843}

> <pdid>
PD003280

> <targets>
{RSK,"S6 Kinase"}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{25023738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8912   -8.2640    0.0000 C   0  0
    2.5909   -7.5163    0.0000 O   0  0
    3.8934   -9.7640    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19987

> <plate>
PLATE 011

> <well>
M11

> <supplier_cmpd_name>
BIBR 1532

> <ctcr_id>
7442

> <supplier_cmpd_id>
T2380

> <smiles>
C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2

> <pd_targets>
{TERT}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase"}

> <broad_targets>
{TERT}

> <broad_moa>
{"telomerase inhibitor"}

> <synonyms>
{"BIBR 1532",321674-73-1,321674731,BIBR1532,"(E)-2-(3-(naphthalen-2-yl)but-2-enamido)benzoic acid","(E)2(3(naphthalen2yl)but2enamido)benzoic acid",BIBR-1532,CHEMBL27323,"2-(((2e)-3-(Naphthalen-2-Yl)bu
t-2-Enoyl)amino)benzoic Acid","2(((2e)3(Naphthalen2Yl)but2Enoyl)amino)benzoic Acid","2-(((E)-3-naphthalen-2-ylbut-2-enoyl)amino)benzoic Acid","2(((E)3naphthalen2ylbut2enoyl)amino)benzoic Acid",2-(3-Na
phthal,2(3Naphthal,T2380,S1186}

> <pdid>
PD003565

> <targets>
{Telomerase}

> <classes>
{}

> <pubchem_cids>
{9927531}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -4.5387   -3.6501    0.0000 C   0  0
   -4.5382   -2.1501    0.0000 C   0  0
   -5.8373   -1.4002    0.0000 C   0  0
   -3.2400   -1.4000    0.0000 C   0  0
   -3.2400    0.2500    0.0000 C   0  0
   -1.8100    1.0800    0.0000 C   0  0
   -0.3800    0.2500    0.0000 C   0  0
   -0.3800   -1.4000    0.0000 C   0  0
   -1.8100   -2.2300    0.0000 C   0  0
    1.0300   -2.2300    0.0000 C   0  0
    2.4600   -1.4000    0.0000 C   0  0
    2.4600    0.2500    0.0000 C   0  0
    1.0300    1.0800    0.0000 C   0  0
    1.0300    2.7400    0.0000 C   0  0
    2.4600    3.5600    0.0000 C   0  0
    3.9000    2.7100    0.0000 C   0  0
    3.9000    1.0800    0.0000 C   0  0
    3.8641   -0.4196    0.0000 C   0  0
    5.1814    1.8598    0.0000 C   0  0
    0.7700    0.0500    0.0000 C   0  0
   -0.6380   -0.4674    0.0000 O   0  0
    1.7100   -0.6200    0.0000 O   0  0
   -1.8100    2.5800    0.0000 O   0  0
   -4.5399    0.9985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 10  1  0
  6 23  1  0
  5 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19988

> <plate>
PLATE 011

> <well>
M12

> <supplier_cmpd_name>
Carnosol

> <ctcr_id>
12803

> <supplier_cmpd_id>
T6S1302

> <smiles>
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

> <pd_targets>
{FDPS,PTGES,PNLIP}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Eicosanoid turnover",Hydrolases,"Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of vitamins and cofactors","Metabolism of steroids","Fatty acid metabolism","Metabolism of fat-soluble vitamins","Regulation of cholesterol biosynthesis 
by SREBP (SREBF)","Arachidonic acid metabolism","Retinoid metabolism and transport","Activation of gene expression by SREBF (SREBP)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MEGxp0_001119,MEGxp0001119,MEGxp0-001119,"MEGxp0 001119",SCHEMBL18290355,HMS3649B03,BCP20030,NSC39143,NSC-39143,SMP2_000248,SMP2000248,SMP2-000248,"SMP2 000248",FT-0689376,FT0689376,SR-01000946633,SR
01000946633,SR-01000946633-1,SR010009466331,T6S1302,Carnosol}

> <pdid>
PD020624

> <targets>
{RSK2,Keap1-Nrf2,Ribosomal S6 Kinase (RSK)}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway,NF-ºB}

> <pubchem_cids>
{2579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.3136    1.0035    0.0000 O   0  0
    5.7031    2.3737    0.0000 C   0  0
    6.4526    3.6729    0.0000 O   0  0
    4.2113    2.2164    0.0000 C   0  0
    3.2073    3.3308    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
  6 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19989

> <plate>
PLATE 011

> <well>
M13

> <supplier_cmpd_name>
Costunolide

> <ctcr_id>
6441

> <supplier_cmpd_id>
T2902

> <smiles>
CC1=CCCC(=CC2OC(=O)C(=C)C2CC1)C

> <pd_targets>
{MYB,TERT,TAS2R46,MURA,RORC,KMT2A,MEN1,RECQL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator",Transferase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamil
y 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans","Taste 2 receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Chromosome Maintenance","Signaling by GPCR","RNA Polymerase II Transcription","Telomere Maintenance","GPCR downstream signalling"
,"Generic Transcription Pathway","Extension of Telomeres","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Telomere Extension By Telomerase","RUNX3 Regulates Immune Response and 
Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"telomerase inhibitor"}

> <synonyms>
{Costunolide,553-21-9,553219,"(+)-Costunolide; Costus lactone","(+)Costunolide; Costus lactone","6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylene3a,4,
5,8,9,11ahexahydrocyclodeca(b)furan2one",CHEMBL3193163,HMS3651I07,"6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylidene3a,4,5,8,9,11ahexahydrocyclodec
a(b)furan2one",NCGC00167,T2902,S1319}

> <pdid>
PD011023

> <targets>
{Telomerase,Apoptosis,Endogenous Metabolite}

> <classes>
{DNA Damage,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{556919}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.6523   -5.1712    0.0000 C   0  0
   -3.0999   -4.7779    0.0000 C   0  0
   -2.7066   -3.3304    0.0000 C   0  0
   -4.3985   -5.5180    0.0000 C   0  0
   -4.4064   -7.0180    0.0000 O   0  0
   -5.6938   -4.7616    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   12.0004    0.0000 C   0  0
   -3.9089   12.7526    0.0000 C   0  0
   -3.9066   14.2526    0.0000 C   0  0
   -2.6064   15.0005    0.0000 C   0  0
   -1.3085   14.2485    0.0000 C   0  0
   -1.3108   12.7485    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -0.0122   10.5002    0.0000 C   0  0
   -0.0113   12.0002    0.0000 F   0  0
    1.2866    9.7498    0.0000 F   0  0
    1.2872   11.2496    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 25 32  1  0
 32 33  2  0
 33 22  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19990

> <plate>
PLATE 011

> <well>
M14

> <supplier_cmpd_name>
Siponimod

> <ctcr_id>
8220

> <supplier_cmpd_id>
T6403

> <smiles>
CCc1cc(ccc1CN2CC(C2)C(O)=O)C(/C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F

> <pd_targets>
{S1PR5,S1PR3,S1PR1,S1PR4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor modulator"}

> <synonyms>
{Siponimod,1230487-00-9,1230487009,"BAF312 (Siponimod)",BAF-312(SiponiMod),BAF312(SiponiMod),BAF-312,BAF312,UNII-RR6P8L282I,UNIIRR6P8L282I,NVP-BAF312-NX,NVPBAF312NX,RR6P8L282I,CHEMBL2336071,"Siponimod
 (INN)","Siponimod (WHO-DD)","Siponimod (WHODD)","Siponimod (USAN)","Siponimod (USAN/INN)","Siponimod (USAN:INN)",SCHEMBL64169,T6403,S7179}

> <pdid>
PD012981

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{44599207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -1.8331   -5.4027    0.0000 O   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9931   -3.9273    0.0000 O   0  0
   -3.1340    0.0394    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  2  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  6  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14  1  1  0
 14  5  1  0
 12 15  1  6
 10 16  1  0
 10 17  1  0
  9 18  1  1
  6 19  1  0
 19  5  1  0
 20  2  1  1
 20 21  1  0
 21 22  1  0
 22  1  1  0
 21 23  1  6
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 26 29  1  6
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 33  1  1
  2 34  1  1
  1 35  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19991

> <plate>
PLATE 011

> <well>
M15

> <supplier_cmpd_name>
Cycloastragenol

> <ctcr_id>
11600

> <supplier_cmpd_id>
T3333

> <smiles>
[C@]12([C@](CC[C@@]34[C@]5(CC[C@@H](C([C@@H]5[C@H](C[C@@H]13)O)(C)C)O)C4)([C@H]([C@@H](C2)O)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3333,Cycloastragenol}

> <pdid>
PD039488

> <targets>
{Telomerase}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{132399067}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -2.9219   -7.3759    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -0.5420   -6.3307    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0  2  0  0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1887    6.0105    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2151   -6.5101    0.0000 C   0  0
    3.4940   -7.8274    0.0000 C   0  0
    4.2774   -9.1065    0.0000 C   0  0
    5.7769   -9.0676    0.0000 C   0  0
    6.4930   -7.7496    0.0000 C   0  0
    5.7096   -6.4704    0.0000 C   0  0
    6.4252   -5.1522    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19992

> <plate>
PLATE 011

> <well>
M16

> <supplier_cmpd_name>
Ponesimod

> <ctcr_id>
8215

> <supplier_cmpd_id>
T3258

> <smiles>
CCC\N=C\1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)\C(=O)N1c3ccccc3C

> <pd_targets>
{S1PR4,S1PR1,S1PR5,S1PR3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ponesimod,854107-55-4,854107554,UNII-5G7AKV2MKP,UNII5G7AKV2MKP,ACT-128800,ACT128800,CHEMBL1096146,5G7AKV2MKP,"Ponesimod (USAN:INN)","ACT 128800","Ponesimod (USAN/INN)","Ponesimod,ACT-128800","Ponesim
od,ACT128800",GTPL9320,"Ponesimod (ACT-128800)","Ponesimod (ACT128800)",SCHEMBL15477934,SCHEMBL15477937,DTXSID50234631,AM,T3258,S8241}

> <pdid>
PD046939

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{11363176}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.4444    3.2595    0.0000 N   0  0
   -8.7433    2.5093    0.0000 N   0  0
   -8.4312    1.0421    0.0000 N   0  0
   -6.9394    0.8856    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  7 15  1  0
 15  4  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19993

> <plate>
PLATE 011

> <well>
M17

> <supplier_cmpd_name>
LM10

> <ctcr_id>
11867

> <supplier_cmpd_id>
T4410

> <smiles>
Fc2cc3ncc(/C=C/c1nnnn1)c3cc2

> <pd_targets>
{TDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Tryptophan catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1316695-35-8,1316695358,LM10,(E)-3-(2-(1H-TETRAZOL-5-YL)VINYL)-6-FLUORO-1H-INDOLE,(E)3(2(1HTETRAZOL5YL)VINYL)6FLUORO1HINDOLE,CHEMBL1812545,LM-10,"6-fluoro-3-((E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl)-
1H-indole","6fluoro3((E)2(1H1,2,3,4tetrazol5yl)ethenyl)1Hindole",6-Fluoro-3-((1E)-2-(2H-tetrazol-5-yl)ethenyl)-1H-indole,6Fluoro3((1E)2(2Htetrazol5yl)ethenyl)1Hindole,1H-Indole,1HIndole,6-fluoro-3-((1
E)-2-(2H-tet,6fluoro3((1E)2(2Htet,T4410}

> <pdid>
PD049085

> <targets>
{TDO}

> <classes>
{Metabolism}

> <pubchem_cids>
{135743630}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3015    2.2494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6076    5.9975    0.0000 C   0  0
   -2.6107    7.4975    0.0000 C   0  0
   -1.3132    8.2502    0.0000 C   0  0
   -0.0126    7.5029    0.0000 C   0  0
   -0.0095    6.0029    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 N   0  0
   -9.2242   -3.7713    0.0000 C   0  0
  -10.6903   -3.4544    0.0000 C   0  0
  -11.4448   -4.7508    0.0000 C   0  0
  -10.4449   -5.8690    0.0000 C   0  0  2  0  0  0
  -10.7533   -7.3351    0.0000 C   0  0
  -12.1786   -7.8027    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  1
 29 30  1  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
 16 33  2  0
 33  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19994

> <plate>
PLATE 011

> <well>
M18

> <supplier_cmpd_name>
PF-543

> <ctcr_id>
7598

> <supplier_cmpd_id>
T6085

> <smiles>
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1

> <pd_targets>
{SPHK1,SPHK2}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Sphingosine 1-phosphate turnover","Sphingosine kinase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Signaling by VEGF","Sphingolipid metabolism","VEGFA-VEGFR2 Pathway","Sphingolipid de novo biosynthesi
s","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PF-543,PF543,1415562-82-1,1415562821,"PF 543",CHEMBL3134157,C27H31NO4S,GTPL6623,SCHEMBL17786131,DTXSID90735359,CHEBI:131144,BCP07072,BDBM50041978,ZINC94568743,CCG-269412,CCG269412,CS-0869,CS0869,SB19
553,"compound 22a (PMID: 22397330)",NCGC00346972-04,NCGC0034697204,HY-15425,HY15425,S7177,SW218168-2,SW2181682}

> <pdid>
PD003318

> <targets>
{"S1P Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{66577038}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 44  0  0  0  0            999 V2000
    5.9821    0.3199    0.0000 N   0  0
    6.2343   -1.1588    0.0000 C   0  0
    7.5748   -1.8319    0.0000 N   0  0
    7.3489   -3.3148    0.0000 C   0  0
    8.4123   -4.3702    0.0000 N   0  0
    8.0303   -5.8216    0.0000 C   0  0
    9.0935   -6.8797    0.0000 C   0  0
    8.7088   -8.3296    0.0000 C   0  0
    7.2599   -8.7222    0.0000 C   0  0
    7.0956  -10.2131    0.0000 C   0  0
    5.8274  -11.0143    0.0000 C   0  0
    4.4104  -10.5223    0.0000 C   0  0
    3.9116   -9.1076    0.0000 C   0  0
    4.7066   -7.8356    0.0000 C   0  0
    6.1967   -7.6641    0.0000 C   0  0
    6.5823   -6.2134    0.0000 C   0  0
    3.3518  -11.5860    0.0000 N   0  0
    3.6830  -13.0397    0.0000 C   0  0
    2.3865  -13.7940    0.0000 C   0  0
    1.2684  -12.7940    0.0000 C   0  0
    1.8740  -11.4217    0.0000 C   0  0
    5.8687   -3.5582    0.0000 N   0  0
    5.2015   -2.2290    0.0000 N   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    2.7822   -3.1780    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  4 22  2  0
 22 23  1  0
 23  2  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 26  2  0
 36 37  1  0
 37 38  2  0
 38 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19995

> <plate>
PLATE 011

> <well>
M19

> <supplier_cmpd_name>
Bemcentinib

> <ctcr_id>
7661

> <supplier_cmpd_id>
T6269

> <smiles>
Nc1nc(Nc2ccc3CCC(CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5

> <pd_targets>
{AXL,FLT3,EGFR,ALK,SRC,RET,KIT,TYRO3,MERTK,AURKA,MET,AURKB,DDR1,KDR,PDGFRA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Other protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine 
protein kinase EGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret family","Other protein kinase AUR family","Tyrosine protein kinase Met fa
mily","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Le
ukocyte tyrosine kinase (LTK) receptor family","Src family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type IV 
RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,Hemostasis,"Gene expression (Transcription)","Cell Cycle","Extracellular matrix organization","Signaling by Receptor Tyrosine Kinases","Signaling
 by GPCR","Nervous system development","Diseases of signal transduction by growth factor receptors and second messengers","Cell surface interactions at the vascular wall","RNA Polymerase II Transcript
ion",Mitotic,"Non-integrin membrane-ECM interactions","Signaling by VEGF","Signaling by Insulin receptor","GPCR downstream signalling","Signaling by NTRKs","Axon guidance","Signaling by KIT in disease
","Generic Transcription Pathway","M Phase","Signaling by PDGFR in disease","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","RE
T signaling","Drug resistance of KIT mutants","Transcriptional Regulation by TP53","Semaphorin interactions","Mitotic Metaphase and Anaphase","Drug resistance of PDGFR mutants","IRS-mediated signallin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Dasatinib-resistant KIT mutants","Regulation of TP53 Activity","Sema4D in semaphorin signaling","Mitotic Anaphase","VEGFR2 m
ediated cell proliferation","Imatinib-resistant PDGFR mutants","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Sema4D mediat
ed inhibition of cell attachment and migration","Separation of Sister Chromatids","p38MAPK events"}

> <broad_targets>
{AXL}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{BCP21180,C30H34N8,Bemcentinib,R428,1037624-75-1,1037624751,BGB324,R-428,BGB-324,UNII-0ICW2LX8AS,UNII0ICW2LX8AS,0ICW2LX8AS,CHEMBL3809489,SYN1131,CS-1046,CS1046,HY-15150,HY15150,QC-11751,QC11751,"R 428
",W-5845,W5845,"Bemcentinib (USAN)","R428 (BGB324)","Bemcentinib (USAN/INN)",BemcentinibR428BGB,T6269,S2841,SY-R428}

> <pdid>
PD003525

> <targets>
{Axl,"TAM Receptor"}

> <classes>
{Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46215462}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 N   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 O   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.1563    0.5279    0.0000 C   0  0
    8.6557    0.4862    0.0000 C   0  0
    9.4415    1.7639    0.0000 C   0  0
    8.7279    3.0833    0.0000 C   0  0
    7.2285    3.1250    0.0000 C   0  0
    9.5138    4.3609    0.0000 F   0  0
   10.9417    1.7190    0.0000 C   0  0
   11.6538    0.3979    0.0000 N   0  0
   13.0654    0.0101    0.0000 C   0  0
   12.6320   -1.4260    0.0000 C   0  0
   11.1959   -0.9926    0.0000 C   0  0
   13.3357   -2.7447    0.0000 C   0  0
   12.5435   -4.0185    0.0000 O   0  0
   14.8348   -2.7943    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19996

> <plate>
PLATE 011

> <well>
M20

> <supplier_cmpd_name>
S1p-receptor-agonist-1

> <ctcr_id>
12804

> <supplier_cmpd_id>
T4031

> <smiles>
c1c(ccc(c1)CC(C)C)c1nc(no1)c1ccc(c(c1)F)CN1CC(C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1PRECEPTORAGONIST,"S1p receptor agonist 1",1514888-56-2,1514888562,YUN88562,S1p-receptor-agonist-1,S1preceptoragonist1,S1P-agonist-1,S1Pagonist1,CHEMBL4097139,SCHEMBL16591177,BCP31070,EX-A2486,EXA248
6,ZINC616573607,CS-6254,CS6254,HY-101265,HY101265,FC1=C(CN2CC(C2)C(=O)O)C=CC(=C1)C1=NOC(=N1)C1=CC=C(C=C1)CC(C)C,T4031}

> <pdid>
PD098942

> <targets>
{S1P,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{117972004}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.8988   -3.7512    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -7.8012   -2.9861    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
  -10.3984   -5.9892    0.0000 C   0  0
  -10.3962   -7.4900    0.0000 N   0  0
  -11.6926   -8.2446    0.0000 C   0  0
  -11.6874   -9.7446    0.0000 C   0  0
  -10.3858  -10.4901    0.0000 N   0  0
   -9.0894   -9.7356    0.0000 C   0  0
   -9.0946   -8.2356    0.0000 C   0  0
  -10.3806  -11.9901    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
    1.3009   -3.7516    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 15 31  2  0
 31 32  1  0
 32 33  2  0
 33 13  1  0
 33 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19997

> <plate>
PLATE 011

> <well>
M21

> <supplier_cmpd_name>
TP0903

> <ctcr_id>
12805

> <supplier_cmpd_id>
T2005

> <smiles>
CN(S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)CN2CCN(CC2)C)ncc1Cl)C

> <pd_targets>
{AURKB,AXL,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TK: Tyrosine kinase","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and 
MER-TK) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","M Phase","Signaling by VEGF","Generic Transcri
ption Pathway","Mitotic Metaphase and Anaphase","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Mitotic Anaphase","Regulation of TP53 Activity","Separation of Sister Chromatids","Regulati
on of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AXL}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{TP-0903,TP0903,Dubermatinib,1341200-45-0,1341200450,"TP 0903",UNII-14D65TV20J,UNII14D65TV20J,CHEMBL2022968,HCl-2084,HCl2084,"compound 13",14D65TV20J,"Dubermatinib (USAN)",GTPL8863,SCHEMBL12813478,EX-
A609,EXA609,AMY10826,BCP15884,BDBM50382425,MFCD28502172,NSC798200,"WHO 10925",ZINC84617535,T2005}

> <pdid>
PD012798

> <targets>
{AXL,Apoptosis,TAM Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56839178}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    5.0987    0.1239    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 N   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -7.7454    0.3952    0.0000 C   0  0
   -8.4584    1.7093    0.0000 C   0  0
   -9.9579    1.7482    0.0000 C   0  0
  -10.7413    0.4691    0.0000 C   0  0
  -12.2408    0.5079    0.0000 Cl  0  0
  -10.0252   -0.8490    0.0000 C   0  0
   -8.5257   -0.8879    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19998

> <plate>
PLATE 011

> <well>
M22

> <supplier_cmpd_name>
SKI II

> <ctcr_id>
527

> <supplier_cmpd_id>
T6673

> <smiles>
Cl.Oc1ccc(Nc2nc(cs2)c3ccc(Cl)cc3)cc1

> <pd_targets>
{MAPT,MAPK1,SPHK1,SPHK2,ALOX5,VCP,RORC,MAPKAPK2,ALOX15,MAP4K4,KMT2A,MEN1,MINK1,DEGS1,TSHR,PIM3,LEF,CYP3A4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Epigenetic regulator","Membrane receptor",Kinase,Oxidoreductase,"Primary active transporter","Nuclear receptor",Reader,"Family A G
 protein-coupled receptor",Protease,"Cytochrome P450","Protein Kinase","Endoplasmic reticular retrotranslocon family","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPC
R)","Metallo protease","Cytochrome P450 family 3","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","STE protein kinase group","Glycohormone recept
or","Metallo protease MAE clan","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase MAPKAPK family","STE protein 
kinase STE20 family","CAMK protein kinase PIM family","Metallo protease M34 family","Cytochrome P450 3A4","CMGC protein kinase ERK1","CAMK protein kinase MAPKAPK subfamily","STE protein kinase MSN sub
family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Sphingosine 1-phosphate turnover","Eicosanoid turnover","Nuclear hormone receptors","Ceramide turnover","G protein-coupled receptors","Cytochrome P450","CMGC
: Containing CDK",MAPK,GSK3,"CLK families","Sphingosine kinase",Lipoxygenases,"1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7
","Sterile 11","Sterile 20 kinases","Sphingolipid &Delta;<sup>4</sup>-desaturase","Glycoprotein hormone receptors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","MAPK-Activated Prote
in Kinase (MAPKAPK) family","STE20 family","PIM family","ERK subfamily","MAPKAPK subfamily","MSN subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Transmission across Chemical Synapses","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Infectious disease","RNA Polymerase II Transcription","Cellular responses to stress","Neurotransmitter receptors and post
synaptic signal transmission","Toll-like Receptor Cascades","Signaling by VEGF","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Generic Tra
nscription Pathway","Cellular Senescence","Leishmania infection","Uptake and actions of bacterial toxins","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","
VEGFA-VEGFR2 Pathway","Sphingolipid de novo biosynthesis","Biosynthesis of DPA-derived SPMs","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","Oxidative Stress Induced Senescence","Leishma
nia parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","VEGFR2
 mediated cell proliferation","Biosynthesis of DPAn-3 SPMs","Attachment and Entry","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infect
ion","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and re
solvins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","CREB phosphorylation",
"ERKs are inactivated"}

> <broad_targets>
{SPHK1}

> <broad_moa>
{"sphingosine kinase inhibitor"}

> <synonyms>
{"Sphingosine Kinase Inhibitor",1177741-83-1,1177741831,"SKI-II HCl","SKIII HCl","2-(4-Hydroxyanilino)-4-(4-chlorophenyl)thiazole hydrochloride","2(4Hydroxyanilino)4(4chlorophenyl)thiazole hydrochlori
de","4-((4-(4-chlorophenyl)-1,3-thiazol-2-yl)amino)phenol;hydrochloride","4((4(4chlorophenyl)1,3thiazol2yl)amino)phenol;hydrochloride","SK Inhibitor","SKI-II Hydrochlori","SKIII Hydrochlori",T6673,"EM
D 567731","SKI II",567731}

> <pdid>
PD003500

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0907   -5.2530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
19999

> <plate>
PLATE 011

> <well>
N3

> <supplier_cmpd_name>
TTNPB

> <ctcr_id>
2221

> <supplier_cmpd_id>
T1288

> <smiles>
CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C

> <pd_targets>
{CYP26A1,RARA,RARB,RARG,NFO,CYP3A4,RORC,NPC1,THPO,TP53,CYP1A2,HSD17B10,KDM4E,NFKB1,NPSR1,CYP2D6,LMNA,ALDH1A1,LEF,BLM,ALD,USP2,POLB,RXRA,RAB9A,PMP22,RECQL,CHRM1,CYP2C19,GMNN,MTOR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein","Cytochrome P450","Nuclear receptor",Prot
ease,Hydrolase,Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450 family 26","Nuclear hormone receptor subfamily 1","Cysteine protease","Cytochrome P450 family 3","Cyt
ochrome P450 family 1","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Metallo protease","Nuclear hormone receptor subfamily 2","Small molecule receptor (family A G
PCR)","Protein Kinase","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group B","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 1A","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Nuclear hormone receptor subfamily 2 group B
","Monoamine receptor","Cytochrome P450 family 2C","Atypical protein kinase group","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 1 
group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
1A1","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 2 group B member 1","Acetylcholine receptor","Cytoch
rome P450 2C19","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinas
es","Kinases (EC 2.7.x.x)",CYP24,"CYP26 and CYP27 families","1B. Retinoic acid receptors","CYP3 family","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","CYP1 family","1.1
4.11.- Histone demethylases","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CA: Cysteine (C) Peptidases","2B. Retinoid X receptors","Acetylcholine receptors (muscarinic)",Atypical,
"C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Cell Cycle","Immune System",Disease,"DNA Repair","Signal Transduction","Developmental 
Biology","Biological oxidations","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet a
ctivation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"DNA Double-Strand Break 
Repair","Base Excision Repair","Signaling by Rho GTPases","Nervous system development","Signaling by GPCR","Phase I - Functionalization of compounds",SUMOylation,"Generic Transcription Pathway","Biosy
nthesis of specialized proresolving mediators (SPMs)","Plasma lipoprotein clearance","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Signa
ling by Interleukins","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Metabolism of steroids","Rho GTPase 
cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUM
Oylate target proteins","Nuclear Receptor transcription pathway","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","LDL clearance","p53-Dependent G1/S DNA damage checkpoint","In
terleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","HDR through Homologous Recombinati
on (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Bile acid and bile salt metabolism","RHO
BTB GTPase Cycle","Class A/1 (Rhodopsin-like receptors)","G1/S Transition",Vitamins,"SUMOylation of intracellular receptors","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migrat
ion","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recomb
ination (HRR)","Regulation of TP53 Activity","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Amine ligand-binding receptors","Activati
on of the pre-replicative complex","Biosynthesis of maresin-like SPMs","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activa
tion","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and De
gradation","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Muscarinic acetylcholine receptors","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE
) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{RARA,RARB,RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{"Ro 13-7410;Arotinoid acid;AGN191183","Ro 137410;Arotinoid acid;AGN191183",CBiol_001852,CBiol001852,CBiol-001852,"CBiol 001852",KBioGR_000252,KBioGR000252,KBioGR-000252,"KBioGR 000252",KBioSS_000252,
KBioSS000252,KBioSS-000252,"KBioSS 000252",KBio2_000252,KBio2000252,KBio2-000252,"KBio2 000252",KBio2_002820,KBio2002820,KBio2-002820,"KBio2 002820",KBio2_005388,KBio2005388,KBio2-005388,"KBio2 005388
",KBio3_000503,KBio3000503,KBio3-000503,"KBio3 000503",KBio3_000504,KBio3000504,KBio3-000504,"KBio3 000504",Bio1_000138,Bio1000138,Bio1-000138,"Bio1 000138",Bio1_000627,Bio1000627,Bio1-000627,"Bio1 00
0627",Bio1_001116,Bio1001116,Bio1-001116,"Bio1 001116",Bio2_000252,Bio2000252,Bio2-000252,"Bio2 000252",Bio2_000732,Bio2000732,Bio2-000732,"Bio2 000732",HMS3266B12,HMS3370G02,HMS3652D12,BCP28362,AK1,T
1288,S4627,TTNPB,"TTNPB (Arotinoid Acid)"}

> <pdid>
PD002599

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5602}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 S   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -0.9513   -6.4982    0.0000 O   0  0
   -3.3371   -5.2929    0.0000 N   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -5.2311   -3.4009    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  2  0
 18  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20000

> <plate>
PLATE 011

> <well>
N4

> <supplier_cmpd_name>
SMI-4a

> <ctcr_id>
7363

> <supplier_cmpd_id>
T4215

> <smiles>
FC(F)(F)c1cccc(/C=C/2SC(=O)NC2=O)c1

> <pd_targets>
{PIM1,PIM2,TTR,CISD1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)",Transthyretin,"CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","FLT3 signaling in disease","GPCR downstream signalling","Signalin
g by FLT3 ITD and TKD mutants","G alpha (i) signalling events","STAT5 activation downstream of FLT3 ITD mutants","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"CS PIM1 4",438190-29-5,438190295,SMI-4a,SMI4a,"SMI 4a","TCS PIM-1 4a","TCS PIM1 4a",(Z)-SMI-4a,(Z)SMI4a,"(Z)-5-(3-(trifluoromethyl)benzylidene)thiazolidine-2,4-dione","(Z)5(3(trifluoromethyl)benzyli
dene)thiazolidine2,4dione","(5Z)-5-(3-(trifluoromethyl)benzylidene)-1,3-thiazolidine-2,4-dione","(5Z)5(3(trifluoromethyl)benzylidene)1,3thiazolidine2,4dione",CHEMBL183906,(5Z)-5-((3-(TRIFLUOROMETHYL)P
HENYL)METHY,(5Z)5((3(TRIFLUOROMETHYL)PHENYL)METHY,SY-SMI-4a,"EMD 526523",nan,S8005,526523}

> <pdid>
PD010270

> <targets>
{PIM,Pim}

> <classes>
{}

> <pubchem_cids>
{1361334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 N   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1924   -7.5071    0.0000 C   0  0
   -6.4914   -8.2571    0.0000 C   0  0
   -7.7905   -7.5071    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -5.2571    0.0000 C   0  0
   -9.0917   -8.2549    0.0000 C   0  0
   -9.0943   -9.7549    0.0000 O   0  0
  -10.3897   -7.5031    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20001

> <plate>
PLATE 011

> <well>
N5

> <supplier_cmpd_name>
Tamibarotene

> <ctcr_id>
5224

> <supplier_cmpd_id>
T6694

> <smiles>
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12

> <pd_targets>
{RARA,RARB,CYP3A4,CYP26A1,RARG,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor","Cytochrome P450",Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 26",Bromodom
ain,"Nuclear hormone receptor subfamily 1 group B","Cytochrome P450 family 3A","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 
1 group B member 2","Cytochrome P450 3A4","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group B member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1B. Retinoic acid receptors","CYP3 family",CYP24,"CYP26 and CYP27 families"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations",SUMOyl
ation,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins","Nuclear Recept
or transcription pathway","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","SUMOylation of intracellular receptors","Biosynthesis of maresins",Vitamins,"Biosynthesis o
f maresin-like SPMs"}

> <broad_targets>
{RARA,RARB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{DSSTox_GSID_46853,DSSToxGSID46853,DSSTox-GSID-46853,"DSSTox GSID 46853",SMR002530320,"NSC 608000",CAS-94497-51-5,CAS94497515,"Tamibarotene (INN)",Tamibarotene,94497-51-5,94497515,"Am 80","retinobenzo
ic acid",AM-80,AM80,Am80,Amnolake,Tamibaro,Amnoid,"4-((5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl)benzoic acid","4((5,5,8,8tetramethyl6,7dihydronaphthalen2yl)carbamoyl)benzoic acid",UNII
,T6694,S4260}

> <pdid>
PD009345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108143}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5017    0.0000 C   0  0
    0.0095   -9.0017    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6028   -5.9967    0.0000 O   0  0
    1.3002   -3.7488    0.0000 N   0  0
   -2.5939   -6.0054    0.0000 C   0  0
   -3.8955   -5.2596    0.0000 C   0  0
   -5.1921   -6.0137    0.0000 C   0  0
   -5.1873   -7.5137    0.0000 C   0  0
   -3.8859   -8.2595    0.0000 C   0  0
   -2.5893   -7.5054    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20002

> <plate>
PLATE 011

> <well>
N6

> <supplier_cmpd_name>
TCS PIM-1 1

> <ctcr_id>
2412

> <supplier_cmpd_id>
T2253

> <smiles>
Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3

> <pd_targets>
{PIM1,BIRC5}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)","Inhibitors of apoptosis (IAP) protein family","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"FLT3 signaling in disease","M Phase","Signaling by FLT3 ITD and TKD mutants","Mitotic 
Metaphase and Anaphase","STAT5 activation downstream of FLT3 ITD mutants","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"TCS PIM-1 1","TCS PIM1 1",491871-58-0,491871580,CHEMBL391586,CHEBI:86453,MFCD00276275,3-Cyano-4-phenyl-6-(3-bromo-6-hydroxy)phenyl-2(1H)-pyridone,3Cyano4phenyl6(3bromo6hydroxy)phenyl2(1H)pyridone,6-
(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile,6(5bromo2hydroxyphenyl)2oxo4phenyl1Hpyridine3carbonitrile,C18H11BrN2O2,3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphen,3cyano4phenyl6(3bro
mo6hydroxyphen,T2253,"EMD 526520",526520}

> <pdid>
PD004196

> <targets>
{"PIM1 Kinase Inhibitor II",Pim}

> <classes>
{JAK/STAT Signaling}

> <pubchem_cids>
{1235170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 N   0  0
    5.7940    0.3705    0.0000 C   0  0
    6.8120   -0.7312    0.0000 C   0  0
    8.2751   -0.4006    0.0000 C   0  0
    8.7203    1.0318    0.0000 C   0  0
    7.7024    2.1336    0.0000 C   0  0
    6.2393    1.8029    0.0000 C   0  0
    5.2209    2.9054    0.0000 C   0  0
    5.6653    4.3380    0.0000 F   0  0
    3.7579    2.5743    0.0000 F   0  0
    4.2026    4.0067    0.0000 F   0  0
    9.2935   -1.5030    0.0000 C   0  0
    8.8492   -2.9357    0.0000 F   0  0
   10.7565   -1.1719    0.0000 F   0  0
   10.3119   -2.6043    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20003

> <plate>
PLATE 011

> <well>
N7

> <supplier_cmpd_name>
Dutasteride

> <ctcr_id>
7381

> <supplier_cmpd_id>
T1499

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <pd_targets>
{SRD5A2,SRD5A1,GLRA1,ABCB11,SRD5A3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,Oxidoreductase,"Ligand-gated ion channel","Primary active transporter","Glycine receptor","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"1.-.-.- Oxidoreductases","Ligand-gated ion channels","ATP-binding cassette transporter family","Glycine receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of s
teroid hormones","Bile acid and bile salt metabolism","Androgen biosynthesis","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SRD5A1,SRD5A2,SRD5A3}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{Avodart,164656-23-9,164656239,GG-745,GG745,"GI 198745",GI-198745,GI198745,UNII-O0J6XJN02I,UNIIO0J6XJN02I,C27H30F6N2O2,O0J6XJN02I,CHEMBL1200969,Avolve,CHEBI:521033,"Dutasteride, 99","GG 745",Duagen,"A
vodart (TN)",Avidart,"Dutasteride (USAN:INN:BAN)",NCGC00164571-,NCGC00164571,S1202,Dutasteride}

> <pdid>
PD000896

> <targets>
{"5-alpha Reductase"}

> <classes>
{}

> <pubchem_cids>
{6918296}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20004

> <plate>
PLATE 011

> <well>
N8

> <supplier_cmpd_name>
SMI-16a

> <ctcr_id>
7704

> <supplier_cmpd_id>
T3989

> <smiles>
CCCOc1ccc(cc1)/C=C/2SC(=O)NC2=O

> <pd_targets>
{PIM2,PIM1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","FLT3 signaling in disease","Signaling by FLT3 ITD and TKD mutants","STAT5 activation downstream of FLT3 ITD
 mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MI16,SMI-16a,SMI16a,"(5Z)-5-((4-propoxyphenyl)methylidene)-1,3-thiazolidine-2,4-dione","(5Z)5((4propoxyphenyl)methylidene)1,3thiazolidine2,4dione","(Z)-5-(4-Propoxybenzylidene)thiazolidine-2,4-dione"
,"(Z)5(4Propoxybenzylidene)thiazolidine2,4dione",1099596-27-6,1099596276,587852-28-6,587852286,"(5Z)-5-(4-propoxybenzylidene)-1,3-thiazolidine-2,4-dione","(5Z)5(4propoxybenzylidene)1,3thiazolidine2,4d
ione",CHEMBL84558,SCHEMBL2544367,SCHEMBL2,"EMD 526524",526524}

> <pdid>
PD015751

> <targets>
{"PIM1/2 Kinase Inhibitor VI"}

> <classes>
{}

> <pubchem_cids>
{6076476}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0259   -4.5364    0.0000 C   0  0
    1.3356   -2.2526    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  1  0  0  0
    1.3217   -9.7523    0.0000 C   0  0  2  0  0  0
    0.0248  -10.5060    0.0000 C   0  0
    0.0291  -12.0060    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  1  0  0  0
    1.3346  -14.2522    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    3.9283  -12.7448    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0  1  0  0  0
    2.6229  -10.4985    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    3.9155   -8.2449    0.0000 C   0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9015  -15.7445    0.0000 C   0  0
    4.7852  -13.7222    0.0000 C   0  0
    2.8090  -13.0086    0.0000 C   0  0
    3.1534  -13.9475    0.0000 O   0  0
    3.7712  -11.8568    0.0000 O   0  0
    5.2500  -12.1132    0.0000 C   0  0  2  0  0  0
    5.7642  -13.5224    0.0000 O   0  0
    7.2417  -13.7816    0.0000 C   0  0  1  0  0  0
    8.2049  -12.6318    0.0000 C   0  0  2  0  0  0
    7.6907  -11.2226    0.0000 C   0  0  1  0  0  0
    6.2133  -10.9634    0.0000 C   0  0  1  0  0  0
    5.6991   -9.5543    0.0000 O   0  0
    8.6539  -10.0728    0.0000 O   0  0
    9.6823  -12.8910    0.0000 O   0  0
    7.7532  -15.1926    0.0000 C   0  0
    6.7884  -16.3411    0.0000 O   0  0
    0.4543   -9.2547    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5931    1.5032    0.0000 O   0  0
    2.5901    3.0040    0.0000 C   0  0  2  0  0  0
    3.8892    3.7541    0.0000 O   0  0
    3.8892    5.2541    0.0000 C   0  0  1  0  0  0
    2.5902    6.0041    0.0000 C   0  0  2  0  0  0
    1.2912    5.2542    0.0000 C   0  0  1  0  0  0
    1.2911    3.7542    0.0000 C   0  0  1  0  0  0
   -0.0080    3.0043    0.0000 O   0  0
   -0.0078    6.0042    0.0000 O   0  0
    2.5903    7.5041    0.0000 O   0  0
    5.1906    6.0018    0.0000 C   0  0
    6.4885    5.2499    0.0000 O   0  0
    5.1852    3.0091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  3
 29 30  1  0
 31 30  1  1
 31 11  1  0
 31 18  1  0
 25 32  1  0
 25 33  1  0
 22 34  1  1
 34 35  2  0
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
 19 48  1  6
 18 49  1  1
 11 50  1  1
  5 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 58  1  6
 56 59  1  1
 55 60  1  6
 54 61  1  1
 61 62  1  0
  4 63  1  1
  3 64  1  6
  2 65  1  1
 65 66  2  0
 65 67  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20005

> <plate>
PLATE 011

> <well>
N9

> <supplier_cmpd_name>
Ginsenoside Ro

> <ctcr_id>
12806

> <supplier_cmpd_id>
T3915

> <smiles>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@]4(CCC(C[C@H]4C3=CC[C@H]21)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([
C@H]1O)O)O)CO)O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Ro",34367-04-9,34367049,"Chikusetsusaponin V",ginsenoside-Ro,ginsenosideRo,Chikusetsusaponin-V,ChikusetsusaponinV,"Polysciasaponin P3",GINSENOSIDERO,"Chikusetsusaponin 5",UNII-OF1PLT74Q8
,UNIIOF1PLT74Q8,OF1PLT74Q8,CHEBI:67981,"Ginsenoside R0","Saponin V","Hericiumsaponin S3",CHEMBL4,T3915}

> <pdid>
PD065135

> <targets>
{"5-¦Á reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{11815492}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    3.3372   -5.2929    0.0000 O   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.2466   -6.0947    0.0000 O   0  0
    1.3786   -3.8595    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.8034    1.4829    0.0000 O   0  0
    9.0992    0.7274    0.0000 C   0  0
    5.2042    2.9934    0.0000 O   0  0
    3.9063    3.7453    0.0000 C   0  0
    0.2790   -4.8618    0.0000 C   0  0
   -1.1583   -4.4297    0.0000 C   0  0
   -2.2630   -5.4433    0.0000 C   0  0
   -3.6938   -4.9931    0.0000 C   0  0
   -4.0193   -3.5288    0.0000 C   0  0
   -2.9140   -2.5148    0.0000 C   0  0
   -1.4832   -2.9650    0.0000 C   0  0
   -5.4500   -3.0754    0.0000 O   0  0
   -5.7737   -1.6099    0.0000 C   0  0  2  0  0  0
   -4.6648   -0.5996    0.0000 O   0  0
   -4.9853    0.8658    0.0000 C   0  0  1  0  0  0
   -6.4146    1.3210    0.0000 C   0  0  2  0  0  0
   -7.5234    0.3107    0.0000 C   0  0  1  0  0  0
   -7.2029   -1.1546    0.0000 C   0  0  1  0  0  0
   -8.3118   -2.1648    0.0000 O   0  0
   -8.9527    0.7659    0.0000 O   0  0
   -6.7350    2.7863    0.0000 O   0  0
   -3.8738    1.8743    0.0000 C   0  0
   -2.4452    1.4171    0.0000 O   0  0
   -4.7977   -6.0099    0.0000 O   0  0
   -4.4701   -7.4737    0.0000 C   0  0
    1.1032   -2.3850    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  6
 30 33  1  1
 29 34  1  6
 28 35  1  1
 35 36  1  0
 21 37  1  0
 37 38  1  0
  4 39  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20006

> <plate>
PLATE 011

> <well>
N10

> <supplier_cmpd_name>
Tracheloside

> <ctcr_id>
12807

> <supplier_cmpd_id>
T3855

> <smiles>
O1C(=O)[C@@]([C@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tracheloside,33464-71-0,33464710,UNII-CU15UC170Q,UNIICU15UC170Q,CU15UC170Q,CHEMBL4210495,CHEBI:68939,DTXSID30955094,HY-N1507,HYN1507,8283AH,C27H34O12,MFCD00870631,s3284,ZINC85541135,AKOS030573611,CS-
0017050,CS0017050,Q-100968,Q100968,Q27137292,T3855}

> <pdid>
PD065194

> <targets>
{"alkaline phosphatase"}

> <classes>
{Others}

> <pubchem_cids>
{169511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  4 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  6
 29 30  1  0
 26 31  1  1
 25 32  1  6
 24 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20007

> <plate>
PLATE 011

> <well>
N11

> <supplier_cmpd_name>
Tectoridin

> <ctcr_id>
12808

> <supplier_cmpd_id>
T3665

> <smiles>
COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tectoridin,Shekanin,611-40-5,611405,"Tectoridin (7CI,8CI)","4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone","4',5Dihydro6methoxy7(oglucoside)isoflavone",UNII-968X515NZH,UNII968X515NZH,"BRN 0068384"
,CHEBI:9428,968X515NZH,"4-18-00-03312 (Beilstein Handbook Reference)","4180003312 (Beilstein Handbook Reference)",SCHEMBL241734,CHEMBL520214,DTXSID70209982,T3665}

> <pdid>
PD056694

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5281810}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20008

> <plate>
PLATE 011

> <well>
N12

> <supplier_cmpd_name>
Uric Acid

> <ctcr_id>
12809

> <supplier_cmpd_id>
T0626

> <smiles>
O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)[nH]2

> <pd_targets>
{GDA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
{PYGL}

> <broad_moa>
{}

> <synonyms>
{"uric acid",69-93-2,69932,urate,"2,6,8-trioxypurine","2,6,8trioxypurine","Lithic acid","2,6,8-trihydroxypurine","2,6,8trihydroxypurine","2,6,8-Trioxopurine","2,6,8Trioxopurine","7,9-Dihydro-1H-purine
-2,6,8(3H)-trione","7,9Dihydro1Hpurine2,6,8(3H)trione",8-hydroxyxanthine,8hydroxyxanthine,"1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-","1HPurine2,6,8(3H)trione, 7,9dihydro","1H-Purine-2,6,8-triol","1HPu
rine2,6,8triol",Purine-2,Purine2,T0626,"Uric Acid"}

> <pdid>
PD008492

> <targets>
{Glycogen phosphorylase,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1175}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 F   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Br  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20009

> <plate>
PLATE 011

> <well>
N13

> <supplier_cmpd_name>
Ponalrestat

> <ctcr_id>
11729

> <supplier_cmpd_id>
T2013

> <smiles>
OC(=O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12

> <pd_targets>
{LEF,AKR1B1,AKR1A1,KMT2A,MEN1,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Oxidoreductase,Reader,"Cytochrome P450","Metallo protease",Bromodomain,"Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 1A","Metal
lo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Uptake and actions of bacterial toxins","Metabolism of steroids","P
hase II - Conjugation of compounds","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Metabolism of steroid hormones","Glutathi
one conjugation","Cytochrome P450 - arranged by substrate type","Pregnenolone biosynthesis",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{PONALRESTAT,statil,72702-95-5,72702955,UNII-2CV0A5G64E,UNII2CV0A5G64E,"2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid","2(3(4bromo2fluorobenzyl)4oxo3,4dihydrophthalazin1yl
)acetic acid","ICI 128,436",CHEMBL7679,2CV0A5G64E,"2-(3-((4-bromo-2-fluorophenyl)methyl)-4-oxophthalazin-1-yl)acetic acid","2(3((4bromo2fluorophenyl)methyl)4oxophthalazin1yl)acetic acid",NCGC0002482,T
2013,Ponalrestat}

> <pdid>
PD014114

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5278}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3400    4.4931    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0507    4.9179    0.0000 N   0  0
   -6.0307    6.0189    0.0000 C   0  0
   -6.4733    7.4530    0.0000 C   0  0
   -5.4533    8.5539    0.0000 C   0  0
   -5.8959    9.9880    0.0000 C   0  0
   -4.8760   11.0890    0.0000 C   0  0
   -5.3185   12.5231    0.0000 C   0  0
   -4.2986   13.6241    0.0000 N   0  0
   -4.6015   15.0801    0.0000 C   0  0
   -5.9654   15.7043    0.0000 O   0  0
   -3.2904   15.8090    0.0000 C   0  0
   -2.1921   14.7873    0.0000 C   0  0
   -2.8244   13.4271    0.0000 C   0  0
   -2.1034   12.1117    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
 12 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 28  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20010

> <plate>
PLATE 011

> <well>
N14

> <supplier_cmpd_name>
U73122

> <ctcr_id>
887

> <supplier_cmpd_id>
T6243

> <smiles>
COc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O

> <pd_targets>
{ALOX15,ALDH1A1,LMNA,MAPT,CYP2D6,KMT2A,MEN1,TERT,TRPC2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Reader,Transferase,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 2D",
"Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels",Lipoxygenases,"CYP2 family: drug metabolising subset","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Metabolism of lipids","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Chromosome Maintenance","Biosynthesis of specialized proresol
ving mediators (SPMs)","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Telomere Maintenance","Biosynthesis of DPA-derived SPMs",
"Ethanol oxidation","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Extension of Telomeres","Biosynthesis of DPA
n-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events",Xenobiotics,"Telomere Extension By Telomerase","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reas
sembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{U-73122,U73122,112648-68-7,112648687,"U 73122","U-73,122","U73,122","U-73122 hydrate","U73122 hydrate",CHEMBL1256678,CHEBI:90690,C29H40N2O3,MolMap_000051,MolMap000051,MolMap-000051,"MolMap 000051",BS
PBio_001222,BSPBio001222,BSPBio-001222,"BSPBio 001222",SCHEMBL676619,GTPL5283,DTXSID3036739,EX-A677,EXA677,Bio1_000364,Bio1000364,Bio1-000364,"Bio1 000364",Bio1_000853,Bio1000853,Bio1-000853,"Bio1 000
853",Bio1_001342,Bio1001342,Bio1-001342,"Bio1 001342",HMS3403N03,HMS3649C14,ZINC3778899,27,T6243,nan}

> <pdid>
PD012866

> <targets>
{PLC,Phospholipase C Inhibitor,Ferroptosis,Lipoxygenase,Phospholipase}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{104794}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.6747   -6.1134    0.0000 S   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2474   -8.7521    0.0000 S   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5122   -8.7602    0.0000 C   0  0
    7.0051   -8.6063    0.0000 C   0  0
    7.6176   -7.2370    0.0000 O   0  0
    7.8851   -9.8211    0.0000 O   0  0
    5.1017   -6.1218    0.0000 C   0  0
    6.5271   -5.6548    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 11  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20011

> <plate>
PLATE 011

> <well>
N15

> <supplier_cmpd_name>
Epalrestat

> <ctcr_id>
7154

> <supplier_cmpd_id>
T1458

> <smiles>
CC(=C\c1ccccc1)/C=C/2SC(=S)N(CC(O)=O)C2=O

> <pd_targets>
{AKR1B1,AKR1A1,AKR1B10,SORD,CYP4A11,LMNA,MAPT,ALD,NPC1,ABCC4,ABCB11,ABCC3,ABCC2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Oxidoreductase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 4","ATP-binding cassette","Cytochrome P450 f
amily 4A","ABCC subfamily","ABCB subfamily","Cytochrome P450 4A11"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter family","CYP4 family","SLC65 NPC-type cholesterol transporters"
,"ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules",Hemostasis,Disease,"Metabolism of lipids","Biological oxidations","Metabolism of vitamins and cofactors","Metabolism of carboh
ydrates",Mitotic,"Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Disorders of transmembrane transpor
ters","Metabolism of steroids","Phase II - Conjugation of compounds","Metabolism of fat-soluble vitamins","Fructose metabolism","Phase I - Functionalization of compounds","M Phase","Neurotransmitter r
eceptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Metabolism of steroid hormones","Glutathione c
onjugation","Retinoid metabolism and transport","Fructose biosynthesis","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic e
vents","LDL clearance","Platelet degranulation","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Pregnenolone biosynthesis",Eicosanoids,"Mitotic Anaphase","Post NMDA receptor activat
ion events","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{82159-09-9,82159099,Kinedak,Ono-2235,Ono2235,Epalrestatum,"Ono 2235",ONO-2,ONO2,UNII-424DV0807X,UNII424DV0807X,C15H13NO3S2,CHEMBL56337,CHEBI:31539,"5-((Z,E)-beta-Methylcinnamylidene)-4-oxo-2-thioxo-3
-thiazolidineacetic acid","5((Z,E)betaMethylcinnamylidene)4oxo2thioxo3thiazolidineacetic acid",424DV0807X,"Epalrestat (INN)","Epalrestatum (",S2035,Epalrestat}

> <pdid>
PD000498

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{1549120}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 O   0  0
   -6.4983   -0.7414    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 N   0  0
   -1.2250   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  0
 22 12  1  0
 22 23  1  0
 23  3  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20012

> <plate>
PLATE 011

> <well>
N16

> <supplier_cmpd_name>
Varespladib

> <ctcr_id>
4261

> <supplier_cmpd_id>
T2044

> <smiles>
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O

> <pd_targets>
{PLA2G2A,PLA2G2E,PLA2G10,PLA2G6,PLA2G12A,PLA2G12B,PLA2G1B,PLA2G2C,PLA2G2D,PLA2G2F,PLA2G3,PLA2G5}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phospholipase A<sub>2</sub>"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodelling of PC","Acyl chain remodeling of CL"}

> <broad_targets>
{PLA2G2A}

> <broad_moa>
{"secretory phospholipase inhibitor"}

> <synonyms>
{Varespladib,172732-68-2,172732682,LY315920,"Varespladib (LY315920)",UNII-2Q3P98DATH,UNII2Q3P98DATH,VAREPLADIB,LY-315920,S-5920,S5920,2Q3P98DATH,CHEMBL148674,"2-((3-(2-amino-2-oxoacetyl)-1-benzyl-2-et
hyl-1H-indol-4-yl)oxy)acetic acid","2((3(2amino2oxoacetyl)1benzyl2ethyl1Hindol4yl)oxy)acetic acid",LY315920Varespladib,((3-(a,((3(a,T2044,S1110}

> <pdid>
PD011132

> <targets>
{Phospholipase,Phospholipase (e.g. PLA)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{155815}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20013

> <plate>
PLATE 011

> <well>
N17

> <supplier_cmpd_name>
Isoliquiritigenin

> <ctcr_id>
2395

> <supplier_cmpd_id>
T0725

> <smiles>
Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O

> <pd_targets>
{NFO,RORC,CHRNA7,HSD17B2,XDH,HSD17B1,CYP19A1,NANH,GBA,BLM,HPGD,MAPT,CYP2C19,CYP3A4,KMT2A,MEN1,LMNA,CYP2C9,GMNN,MAOB,PSMB5,BACE1,AKR1B1,APP,PMP22,NPSR1,POL,MAOA,SMARCA2,ESR2,PTGS1,PTGS2,ESR1,ALOX5,NFKB
1,NFKB2,RELA,MTOR,NLRP3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Hydrolase,"Nuclear receptor","Ligand-ga
ted ion channel",Oxidoreductase,"Cytochrome P450",Reader,Protease,"Family A G protein-coupled receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","Cytochrome P45
0 family 19","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Threonine protease","Aspartic protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Prote
in Kinase","Nuclear hormone receptor subfamily 1 group F","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 19A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Threoni
ne protease PBT clan","Aspartic protease AA clan","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Atypical protein kinase group","Nuclear hormone receptor subf
amily 1 group F member 3","Cytochrome P450 19A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Threonine protease T1A subfamily","Aspartic protease A1A subfamily","Neuropeptide r
eceptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Nuclear hormone receptors","Ligand-gated ion channels","1.-.-.- Oxidoreductases","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnove
r","Catecholamine turnover","Peptidases and proteinases","G protein-coupled receptors","Bromodomain-containing proteins","Kinases (EC 2.7.x.x)","Catalytic receptors","1F. Retinoic acid-related orphans
","Nicotinic acetylcholine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","PB: Threonine (T) Peptidases","AA: A
spartic (A) Peptidases","Neuropeptide S receptor","Non-enzymatic BRD containing proteins","Steroid hormone receptors",Lipoxygenases,Atypical,"Pattern recognition receptors","T1: Proteasome","A1: Pepsi
n","3A. Estrogen receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","NOD-like receptor family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Signal Transduction","DNA Repair","Cell Cycle","Metabolism of proteins","Immune System","Developmental Biology",Disease,"RNA Polymerase
 II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of nucleotides","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Amyl
oid fiber formation","Innate Immune System","Nervous system development","Infectious disease","Intracellular signaling by second messengers","Generic Transcription Pathway","Neurotransmitter receptors
 and postsynaptic signal transmission","Metabolism of steroids","Nucleobase catabolism","GPCR downstream signalling","Phase I - Functionalization of compounds","Sphingolipid metabolism","Homology Dire
cted Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Leishmania infection","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Acetylcholine binding and downstream events","Metabolis
m of steroid hormones","Purine catabolism","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","G1/S Transition","Amine Oxidase reactions","A
PC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Negative regulation of the PI3K
/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Cell recruitment (pro-inflammatory response)","RUNX3 Regulates Immune Response and Cell Migration","Postsynaptic 
nicotinic acetylcholine receptors","Estrogen biosynthesis","Visual phototransduction","Endogenous sterols","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Post NMDA 
receptor activation events",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Activation of the pre-replicative complex","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and M
AOB","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leish
mania parasite infection","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor media
ted transcription","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Purinergic signaling in leishmaniasis infection","Highly calcium permeable postsynaptic nicotinic acetylcholine receptor
s","The canonical retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of maresin-like SPMs
","Nuclear Envelope (NE) Reassembly","APC/C:Cdc20 mediated degradation of mitotic proteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"guanylate cyclase activator"}

> <synonyms>
{Lopac0000681,Lopac0-000681,"Lopac0 000681",isoliquiritigenin,961-29-5,961295,"2',4,4'-Trihydroxychalcone","2',4,4'Trihydroxychalcone","4,2',4'-Trihydroxychalcone","4,2',4'Trihydroxychalcone","(E)-1-(
2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(4hydroxyphenyl)prop2en1one",6'-deoxychalcone,6'deoxychalcone,"2',4',4-Trihydroxychalcone","2',4',4Trihydroxychalcone
",isoliquirtigenin,UNII-B9CTI,UNIIB9CTI,T0725,10739,1504200,Isoliquiritigenin,ISOLIQUIRITIGENIN}

> <pdid>
PD001236

> <targets>
{}

> <classes>
{antineoplastic,"aldose reductase inhibitor",antiinflammatory}

> <pubchem_cids>
{638278}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
   10.3951   -3.0300    0.0000 C   0  0
    9.0933   -3.7751    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.7980   -1.5197    0.0000 C   0  0
    6.5005   -0.7671    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0872   -8.2614    0.0000 C   0  0
    9.0897   -9.7614    0.0000 C   0  0
   10.3899  -10.5094    0.0000 C   0  0
   11.6877   -9.7574    0.0000 C   0  0
   11.6854   -8.2574    0.0000 C   0  0
   10.3852   -7.5094    0.0000 C   0  0
   12.9887  -10.5058    0.0000 C   0  0
   12.9920  -12.0057    0.0000 F   0  0
   14.2863   -9.7533    0.0000 F   0  0
   14.2892  -11.2531    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 29  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 44 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20014

> <plate>
PLATE 011

> <well>
N18

> <supplier_cmpd_name>
Darapladib

> <ctcr_id>
11778

> <supplier_cmpd_id>
T6109

> <smiles>
CCN(CC)CCN(Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2c(CCC2)c(=O)nc1SCc1ccc(cc1)F

> <pd_targets>
{PLA2G7,CYP2D6,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Cytochrome P450","Phospholipase A<sub>2</sub>","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Biological oxidations","Metabolism of lipids",Synthesis,secretion,"and deacylation of Ghrelin","Phase I - Functionalization of compou
nds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reacti
ons","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{PLA2G7}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{Darapladib,356057-34-6,356057346,SB-480848,SB480848,"Darapladib (SB-480848)","Darapladib (SB480848)",UNII-UI1U1MYH09,UNIIUI1U1MYH09,"SB 480848",UI1U1MYH09,CHEMBL204021,"Darapladib (USAN:INN)","Darapl
adib (JAN/USAN)","Darapladib; SB-480848","Darapladib; SB480848",MLS006010424,GTPL6696,SCHEMBL2742709,C36H38F4N4O2S,DT,T6109}

> <pdid>
PD010284

> <targets>
{Lp-PLA2,Phospholipase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9939609}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.8503   -8.0380    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -2.7614   -6.2783    0.0000 C   0  0
   -2.3137   -7.7098    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 N   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20015

> <plate>
PLATE 011

> <well>
N19

> <supplier_cmpd_name>
Finasteride

> <ctcr_id>
7777

> <supplier_cmpd_id>
T0488

> <smiles>
CC(C)(C)NC(=O)[C@@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C

> <pd_targets>
{SRD5A2,CYP3A4,SRD5A1,HSD3B1,NFKB1,MAPK1,THPO,BLM,LMNA,ABCB11,RORC,ABCC4,CYP2C19,CYP2C9,AKR1D1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Oxidoreductase,"Cytochrome P450",Kinase,"Primary active transporter","Nuclear recept
or","Cytochrome P450 family 3","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC protein kinase group","ABCB s
ubfamily","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Cytochrome P450 family 2C","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Nuclear hormone receptors","CYP3 family","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","ABCB subfamily","1F. Retinoic acid-related orphans","ABCC subfamily","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subf
amily"}

> <pathway_reactome>
{Metabolism,"Immune System",Hemostasis,"DNA Repair","Cell Cycle","Gene expression (Transcription)","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Platelet activat
ion","signaling and aggregation","DNA Double-Strand Break Repair",Mitotic,"RNA Polymerase II Transcription","Biological oxidations","Metabolism of steroids","Biosynthesis of specialized proresolving m
ediators (SPMs)","Signaling by Interleukins","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Homology Directed Repair","M Phase","Generic Transcription Pathway","Response to ele
vated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Toll Like Receptor 5 (TL
R5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","
Platelet degranulation","Cytochrome P450 - arranged by substrate type","Androgen biosynthesis","Biosynthesis of maresins","Interleukin-1 signaling","MyD88 cascade initiated on plasma membrane","HDR th
rough Homologous Recombination (HRR)","Mitotic Anaphase","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresin-like SPMs","
MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-h
ydroxycholesterol","CYP2E1 reactions","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pai
ring and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKR1D1,SRD5A1,SRD5A2}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{W220005,SW220005-1,SW2200051,S1197,Finasteride}

> <pdid>
PD000208

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7061288}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 21  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20016

> <plate>
PLATE 011

> <well>
N20

> <supplier_cmpd_name>
Tanshinone I

> <ctcr_id>
1073

> <supplier_cmpd_id>
T2907

> <smiles>
Cc1coc2c3ccc4c(C)cccc4c3C(=O)C(=O)c12

> <pd_targets>
{CES2,MAPT,CES1,EED,EZH2,SUZ12,RAD51,ALD,RORC,PTPN6,POLB,PTPN11,BLM,PROTEASE,TGR,SKA,AKR1B1,EPAS1,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor",Hydrolase,Writer,"Nuclear receptor",Phosphatase,Protease,Kinase,Oxidoreductase,"Protein methyltra
nsferase","Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein phosphatase","Cysteine protease PAC clan","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Hydrolases,"Anti-infective targets","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Viral protein targets","1F. Retinoic acid-related orphans","Corona
virus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"DNA Repair","Gene expression (Transcription)","Immune System","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","DNA Double-St
rand Break Repair","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Base Excision Repair","Innate Immune System","Metabolism of lipids","Phase I - Functionalization of compound
s","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Homology Directed Repair","Generic Transcription Pathway","Interferon Signaling","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Interferon alpha/beta signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Toll Like Receptor 4 (TL
R4) Cascade","Metabolism of steroid hormones","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Imm
une Response and Cell Migration","Regulation of IFNA signaling","PCNA-Dependent Long Patch Base Excision Repair","MyD88-independent TLR4 cascade","Pregnenolone biosynthesis","Activation of AMPK downst
ream of NMDARs","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Presynaptic phase of homologous DNA pairing and strand excha
nge","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IFNG}

> <broad_moa>
{"AP inhibitor"}

> <synonyms>
{"Tanshinone I",568-73-0,568730,"Tanshinone A","Tanshinon I",Tanshinone,"1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione","1,6Dimethylphenanthro(1,2b)furan10,11dione",Tanshinone-I,TanshinoneI,UNII-03UU
H3J385,UNII03UUH3J385,C18H12O3,"1,6-dimethylnaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethylnaphtho(1,2g)(1)benzofuran10,11dione",MLS000697676,03UUH3J385,1,6-Dimethyl-phenan,6Dimethylphenan,T2907
,S2364}

> <pdid>
PD071636

> <targets>
{Others,Phospholipase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{114917}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20017

> <plate>
PLATE 011

> <well>
N21

> <supplier_cmpd_name>
DL-Glyceraldehyde

> <ctcr_id>
12810

> <supplier_cmpd_id>
T4918

> <smiles>
OCC(O)C=O

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LGLYCERALDEHYD,DL-Glyceraldehyde,DLGlyceraldehyde,glyceraldehyde,"2,3-Dihydroxypropanal","2,3Dihydroxypropanal","Glyceric aldehyde",Glycerose,56-82-6,56826,Glycerinaldehyde,"Propanal, 2,3-dihydroxy-"
,"Propanal, 2,3dihydroxy",Glycerinformal,"2,3-Dihydroxypropionaldehyde","2,3Dihydroxypropionaldehyde",DL-GLYC,DLGLYC,367-47-5,367475,Aldotriose,alpha,beta-dihydroxypro,betadihydroxypro,T4918}

> <pdid>
PD007886

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{751}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27  3  1  0
 27 28  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20018

> <plate>
PLATE 011

> <well>
N22

> <supplier_cmpd_name>
Piceid

> <ctcr_id>
5940

> <supplier_cmpd_id>
T2938

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{Polydatin,Piceid,65914-17-2,65914172,"65914 17 2",Trans-Piceid,TransPiceid,"Trans Piceid",27208-80-6,27208806,"27208 80 6","3,4,5-Trihydroxystilbene-3-beta-monoglucoside","3,4,5Trihydroxystilbene3bet
amonoglucoside",3,4,"5 Trihydroxystilbene 3 beta",S2391,SAM001246720,Quercetin(Sophoretin),CPD000466371}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl",Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{5281718}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -2.6108   -6.0039    0.0000 F   0  0
   -7.8061   -5.9891    0.0000 N   0  0
   -7.8092   -7.4899    0.0000 C   0  0
   -6.5114   -8.2421    0.0000 O   0  0
   -9.1099   -8.2385    0.0000 C   0  0
  -10.4592   -7.6128    0.0000 N   0  0
  -11.4667   -8.7240    0.0000 N   0  0
  -10.7212  -10.0257    0.0000 C   0  0
   -9.2529   -9.7188    0.0000 C   0  0
   -8.1374  -10.7189    0.0000 O   0  0
   -8.4453  -12.1878    0.0000 C   0  0
   -7.3284  -13.1891    0.0000 C   0  0
  -12.9587   -8.5620    0.0000 C   0  0
  -13.7478   -9.8397    0.0000 C   0  0
  -15.2470   -9.7904    0.0000 C   0  0
  -15.9540   -8.4675    0.0000 C   0  0
  -15.1617   -7.1938    0.0000 C   0  0
  -13.6625   -7.2430    0.0000 C   0  0
  -12.8699   -5.9696    0.0000 C   0  0
  -17.4532   -8.4182    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 33 37  1  0
  2 38  1  0
 38 39  1  0
  1 40  1  0
 40 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20019

> <plate>
PLATE 011

> <well>
O3

> <supplier_cmpd_name>
LDC1267

> <ctcr_id>
12811

> <supplier_cmpd_id>
T2311

> <smiles>
c1(c(cc2c(c1)c(ccn2)Oc1ccc(cc1F)NC(=O)c1nn(cc1OCC)c1ccc(cc1C)F)OC)OC

> <pd_targets>
{TYRO3,MERTK,AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
{AXL,MERTK,TYRO3}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{LDC1267,1361030-48-9,1361030489,LDC-1267,CHEMBL3808844,SCHEMBL167963,GTPL8247,AOB87188,BCP14023,EX-A2265,EXA2265,BDBM50172075,s7638,AKOS026750422,ZINC113241878,CCG-270046,CCG270046,CS-3603,CS3603,SB1
9391,NCGC00386431-02,NCGC0038643102,AC-31422,AC31422,AK317101,AS-55927,AS55927,HY-12494,HY12494,A13003,Q27079711,R6H,T2311}

> <pdid>
PD012843

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{56847486}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    6.3830   -0.4464    0.0000 Cl  0  0
    4.9053   -0.7043    0.0000 C   0  0
    4.3898   -2.1129    0.0000 C   0  0
    2.9121   -2.3708    0.0000 C   0  0
    1.9500   -1.2200    0.0000 C   0  0
    2.4655    0.1886    0.0000 C   0  0
    3.9432    0.4465    0.0000 C   0  0
    0.4600   -1.4800    0.0000 C   0  0
   -1.4000   -1.8100    0.0000 C   0  0
   -2.8500   -1.5200    0.0000 C   0  0
   -4.4800   -2.2100    0.0000 C   0  0
   -2.6000   -2.1800    0.0000 C   0  0
   -2.5400   -1.3600    0.0000 C   0  0
   -1.2300   -0.3200    0.0000 C   0  0
   -2.8500   -0.7400    0.0000 C   0  0
    0.4900   -0.6700    0.0000 C   0  0
   -1.2964    1.1627    0.0000 C   0  0
   -2.6255    1.8579    0.0000 O   0  0
   -0.0293    1.9670    0.0000 N   0  0
   -0.0913    3.4665    0.0000 C   0  0
    1.1758    4.2708    0.0000 C   0  0
    1.1160    5.7697    0.0000 C   0  0
    2.3841    6.5709    0.0000 C   0  0
    3.7120    5.8734    0.0000 N   0  0
    3.7719    4.3746    0.0000 C   0  0
    2.5039    3.5733    0.0000 C   0  0
   -1.1200   -2.5800    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16  8  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20020

> <plate>
PLATE 011

> <well>
O4

> <supplier_cmpd_name>
ABC294640

> <ctcr_id>
8212

> <supplier_cmpd_id>
T6750

> <smiles>
Clc1ccc(cc1)C23CC4CC(CC(C4)(C2)C(=O)NCc5ccncc5)C3

> <pd_targets>
{SPHK2}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Sphingosine 1-phosphate turnover","Sphingosine kinase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Sphingolipid de novo biosynthesis"}

> <broad_targets>
{SPHK2}

> <broad_moa>
{"sphingosine kinase inhibitor"}

> <synonyms>
{ABC294640,915385-81-8,915385818,Opaganib,ABC-294640,"ABC 294640",3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,3(4chlorophenyl)N(pyridin4ylmethyl)adamantane1carboxamide,CHEMBL2158
685,UNII-DRG21OQ517,UNIIDRG21OQ517,DRG21OQ517,"Opaganib (ABC294640)",Yeliva,ABC294640Opaganib,GTPL6624,SCHEMBL1548333,CHEBI:12496,T6750,S7174}

> <pdid>
PD021509

> <targets>
{"S1P Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{15604015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1021    3.7310    0.0000 C   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 O   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -7.7918    1.4876    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 12  1  0
 10 19  2  0
 19  6  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 23 31  1  0
 31 32  2  0
 32 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20021

> <plate>
PLATE 011

> <well>
O5

> <supplier_cmpd_name>
UNC2250

> <ctcr_id>
7911

> <supplier_cmpd_id>
T1968

> <smiles>
CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n1)c3ccc(CN4CCOCC4)cn3

> <pd_targets>
{MERTK,AXL,TYRO3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
{MERTK}

> <broad_moa>
{"MER tyrosine kinase inhibitor"}

> <synonyms>
{UNC2250,1493694-70-4,1493694704,UNC-2250,CHEMBL3092807,C24H36N6O2,"UNC 2250",SCHEMBL16435535,SCHEMBL16438463,BDBM308180,HMS3740M13,BCP09929,EX-A2175,EXA2175,UNC-5520,UNC5520,BDBM50444042,FD5023,MFCD2
7992060,s7342,ZINC96170458,AKOS026750288,AKOS027338220,ZINC102240028,ZINC25,T1968,S7342}

> <pdid>
PD012528

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73211763}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 O   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -7.4158    4.6569    0.0000 C   0  0
   -8.5131    5.5545    0.0000 C   0  0
   -7.0938    6.0398    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20022

> <plate>
PLATE 011

> <well>
O6

> <supplier_cmpd_name>
CYM 5541

> <ctcr_id>
12812

> <supplier_cmpd_id>
T3961

> <smiles>
C1CCC(CC1)N(C1CCCCC1)C(=O)c1noc(c1)C1CC1

> <pd_targets>
{S1PR3,S1PR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR3}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{945128-26-7,945128267,"CYM 5541",CYM-5541,CYM5541,ML249,ML-249,"N,N-Dicyclohexyl-5-cyclopropyl-3-isoxazolecarboxamide","N,NDicyclohexyl5cyclopropyl3isoxazolecarboxamide","N,N-dicyclohexyl-5-cycloprop
yl-1,2-oxazole-3-carboxamide","N,Ndicyclohexyl5cyclopropyl1,2oxazole3carboxamide",CHEMBL1970071,MLS003675929,GTPL9494,AOB1281,"CYM 554",BDBM50494318,MFCD09782,T3961}

> <pdid>
PD015905

> <targets>
{S1P3,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{17253208}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7586    0.0000 N   0  0
   -5.0848   10.6246    0.0000 C   0  0
   -4.6141   12.0488    0.0000 C   0  0
   -3.1141   12.0412    0.0000 N   0  0
   -2.6578   10.6123    0.0000 C   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  6
 10 19  2  0
 19  6  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 27 33  1  0
 33 34  2  0
 34 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20023

> <plate>
PLATE 011

> <well>
O7

> <supplier_cmpd_name>
UNC2881

> <ctcr_id>
12813

> <supplier_cmpd_id>
T2629

> <smiles>
CCCCNc1ncc(c(N[C@@H]2CC[C@H](CC2)O)n1)C(=O)NCc1ccc(n2ccnc2)cc1

> <pd_targets>
{TYRO3,MERTK,AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNC2881,1493764-08-1,1493764081,CHEMBL3093756,SCHEMBL16435501,SCHEMBL17167888,AOB6195,C25H33N7O2,HMS3653M12,HMS3747I07,BCP12436,EX-A2176,EXA2176,"UNC 2881",UNC-2881,UNC-2882,UNC2882,2784AH,BDBM504442
41,s7325,AKOS024464756,AKOS026750571,ZINC103239230,ZINC205861137,ZINC252586,T2629}

> <pdid>
PD010351

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71721525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2992  -10.5861    0.0000 C   0  0
    7.7933   -9.1740    0.0000 C   0  0
    8.7636   -8.0301    0.0000 C   0  0
    6.3168   -8.9050    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.3624   -8.3640    0.0000 C   0  0
    2.3901   -9.5062    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8781   -1.4381    0.0000 N   0  0
   -4.3396   -0.0100    0.0000 C   0  0
   -5.8069    0.3054    0.0000 C   0  0
   -6.2681    1.7327    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  3  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
 26 22  2  0
 23 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20024

> <plate>
PLATE 011

> <well>
O8

> <supplier_cmpd_name>
Ozanimod

> <ctcr_id>
8194

> <supplier_cmpd_id>
T6923

> <smiles>
CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO

> <pd_targets>
{S1PR3,S1PR4,S1PR5,S1PR1,S1PR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ozanimod,1306760-87-1,1306760871,RPC1063,"Ozanimod (RPC1063)",RPC-1063,UNII-Z80293URPV,UNIIZ80293URPV,Z80293URPV,"Ozanimod (USAN:INN)",Zeposia,"RPC 1063","Ozanimod; RPC1063","Ozanimod (USAN/INN)",GTP
L8709,SCHEMBL2195490,CHEMBL3707247,AMY3373,BCP16513,EX-A1316,EXA1316,RPC1063:RPC-106,RPC1063:RPC106,T6923,S7952}

> <pdid>
PD049163

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{52938427}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 C   0  0
  -11.6847    5.2702    0.0000 C   0  0
  -12.9811    6.0247    0.0000 N   0  0
  -12.9729    7.5255    0.0000 C   0  0
  -11.6702    8.2692    0.0000 C   0  0
  -14.2681    8.2822    0.0000 C   0  0
  -14.2827    5.2791    0.0000 C   0  0
  -15.5792    6.0336    0.0000 O   0  0
  -14.2878    3.7791    0.0000 N   0  0
  -15.5901    3.0332    0.0000 C   0  0
  -16.8879    3.7855    0.0000 C   0  0
  -18.1883    3.0379    0.0000 C   0  0
  -18.1910    1.5379    0.0000 C   0  0
  -19.4914    0.7903    0.0000 F   0  0
  -16.8934    0.7855    0.0000 C   0  0
  -15.5929    1.5332    0.0000 C   0  0
  -12.9914    3.0247    0.0000 C   0  0
  -12.9966    1.5247    0.0000 O   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -6.5050   -0.7409    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 26 34  1  0
 34 18  1  0
 34 35  2  0
 14 36  1  0
 36 37  2  0
 37 11  1  0
 37 38  1  0
  9 39  2  0
 39  5  1  0
 39 40  1  0
 40 41  2  0
 41  3  1  0
 41 42  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20025

> <plate>
PLATE 011

> <well>
O9

> <supplier_cmpd_name>
CEP-40783

> <ctcr_id>
12814

> <supplier_cmpd_id>
T4426

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC

> <pd_targets>
{MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{}

> <broad_moa>
{"AXL kinase inhibitor"}

> <synonyms>
{EP4078,CEP-40783,CEP40783,1437321-24-8,1437321248,RXDX-106,RXDX106,UNII-1969ZJE05Q,UNII1969ZJE05Q,1969ZJE05Q,"RXDX-106 (CEP-40783)","RXDX106 (CEP40783)",SCHEMBL16089863,BCP25839,EX-A2540,EXA2540,MFCD
28502441,NSC797770,s8570,AKOS032960472,ZINC205893112,CCG-270157,CCG270157,CS-6371,CS6371,NSC-797770,SB18930,AC-31425,AC31425,AS-35141,AS35141,HY-1009,HY1009,T4426}

> <pdid>
PD078301

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3,c-Met/HGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71576419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    7.6943   -2.2615    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6982    0.7323    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    5.1937   -3.0093    0.0000 N   0  0
    2.5684   -4.5221    0.0000 C   0  0
    2.5677   -6.0221    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 18 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20026

> <plate>
PLATE 011

> <well>
O10

> <supplier_cmpd_name>
Fingolimod hydrochloride

> <ctcr_id>
11198

> <supplier_cmpd_id>
T2539

> <smiles>
Cl.c1(ccc(cc1)CCCCCCCC)CCC(CO)(N)CO

> <pd_targets>
{S1PR3,TRPM7,S1PR5,S1PR1,S1PR4,SGPL1,S1PR2,KCNJ5,HDAC1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor","Voltage-gated ion channel",Lyase,Eraser,"Small molecule receptor (family A GPCR)","Transient rec
eptor potential channel","Potassium channels","Histone deacetylase","Lipid-like ligand receptor (family A GPCR)","Inwardly rectifying potassium channel","HDAC class I","EDG receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Sphingosine 1-phosphate turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Lysophospholipid (
S1P) receptors",Atypical,"Sphingosine 1-phosphate lyase","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Alpha kinase family","Inwardly rectifying potassium channels","ChaK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules",Metabolism,"Neuronal System",Disease,"Signaling by GPCR","Ion channel transport","Metabolism of lipids","Transmission across Chemical Synapses","D
isorders of Developmental Biology","GPCR ligand binding","Stimuli-sensing channels","Sphingolipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Disorders of Nervous Sy
stem Development","Class A/1 (Rhodopsin-like receptors)","TRP channels","Sphingolipid de novo biosynthesis","GABA receptor activation","Pervasive developmental disorders","Lysosphingolipid and LPA rec
eptors","GABA B receptor activation","Loss of function of MECP2 in Rett syndrome","Activation of GABAB receptors","Loss of MECP2 binding ability to 5mC-DNA","Inhibition  of voltage gated Ca2+ channels
 via Gbeta/gamma subunits"}

> <broad_targets>
{S1PR1,S1PR5}

> <broad_moa>
{immunosuppressant,"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{"Fingolimod hydrochloride",162359-56-0,162359560,FTY720,"Fingolimod HCl",Gilenya,Gilenia,"Fty 720",Fty-720,Fty720,"Fingolimod (hydrochloride)","Fingolimod (FTY720) HCl","2-Amino-2-(4-octylphenethyl)p
ropane-1,3-diol hydrochloride","2Amino2(4octylphenethyl)propane1,3diol hydrochloride",2-Amino-2-(2-(,2Amino2(2(,T2539}

> <pdid>
PD003633

> <targets>
{S1P}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{107969}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3990    1.1247    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20027

> <plate>
PLATE 011

> <well>
O11

> <supplier_cmpd_name>
3-Methoxytyramine hydrochloride

> <ctcr_id>
12815

> <supplier_cmpd_id>
T4710

> <smiles>
Cl.COc1cc(CCN)ccc1O

> <pd_targets>
{LMNA,GLA,TAAR1,TSHR,MAPK1,CHRM1,DRD2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Kinase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Protein Kinase"
,"Monoamine receptor","Glycohormone receptor","CMGC protein kinase group","Trace amine receptor","CMGC protein kinase MAPK family","Acetylcholine receptor","Dopamine receptor","CMGC protein kinase ERK
1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Trace amine receptor","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Dopamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System","Signal Transduction",Mitotic,"Metabolism of lipids","Infectious disease","Innate Immune System","Signaling by GPCR","M Phase","Sphingolipid metabolism
","Leishmania infection","Toll-like Receptor Cascades","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Leishmania parasite growth and survival","Toll Like Recept
or 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Amine 
ligand-binding receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Muscarinic acetylcholine receptors","Dopamine receptors"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{47768,1477-68-5,1477685,"3-O-Methyldopamine hydrochloride","3OMethyldopamine hydrochloride","4-(2-Aminoethyl)-2-methoxyphenol hydrochloride","4(2Aminoethyl)2methoxyphenol hydrochloride","3-Methoxytyr
amine hydrochloride","3Methoxytyramine hydrochloride","3-methoxytyramine hcl","3methoxytyramine hcl","4-Hydroxy-3-methoxyphenethylamine hydrochloride","4Hydroxy3methoxyphenethylamine hydrochloride","3
-Methoxy-4-hydroxyphenethylamine hydrochl","3Methoxy4hydroxyphenethylamine hydrochl",T4710}

> <pdid>
PD046228

> <targets>
{TAAR1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{11957621}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   13.2258   -2.9660    0.0000 C   0  0
   11.7263   -3.0046    0.0000 C   0  0
   10.9419   -1.7251    0.0000 O   0  0
    9.4415   -1.7638    0.0000 C   0  0
    8.6557   -0.4861    0.0000 C   0  0
    9.3669    0.8355    0.0000 O   0  0
    8.5788    2.1127    0.0000 C   0  0
    9.2897    3.4336    0.0000 C   0  0
    7.1563   -0.5278    0.0000 C   0  0
    6.4458   -1.8433    0.0000 C   0  0
    7.2285   -3.1249    0.0000 C   0  0
    8.7279   -3.0832    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.6890    4.0818    0.0000 N   0  0
   -0.2235    5.5086    0.0000 C   0  0
   -1.2256    6.6258    0.0000 C   0  0
   -0.7604    8.0518    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 27 19  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20028

> <plate>
PLATE 011

> <well>
O12

> <supplier_cmpd_name>
CYM5442

> <ctcr_id>
12816

> <supplier_cmpd_id>
T2026

> <smiles>
CCOc1c(OCC)cc(cc1)c1nc(no1)c1c2CCC(NCCO)c2ccc1

> <pd_targets>
{S1PR1,S1PR4,S1PR3,S1PR5}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{CYM5442,1094042-01-9,1094042019,CYM-5442,"CYM 5442 hydrochloride","CYM 5442",GTPL2928,SCHEMBL1413272,CHEMBL3922179,AOB4041,DTXSID70648731,EX-A903,EXA903,BDBM427452,BCP16797,MFCD12912402,"US10544136, 
Compound 236",AKOS027250728,"CYM-5442;CYM 5442","CYM5442;CYM 5442",NCGC00370878-01,NCGC0037087801,AS,T2026}

> <pdid>
PD017604

> <targets>
{SphK}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{25110406}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
   10.1938   -2.6163    0.0000 Na  0  3
    7.6938   -2.6163    0.0000 Na  0  3
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 P   0  0
   -5.2051   -5.9984    0.0000 O   0  0
   -2.6073   -6.0025    0.0000 O   0  5
   -3.9074   -6.7502    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 19  1  0
 33 34  2  0
 34 16  1  0
 14 35  2  0
 35  9  1  0
  7 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40  5  1  0
 40 41  1  0
 41 42  1  0
M  CHG  4   1   1   2   1  31  -1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20029

> <plate>
PLATE 011

> <well>
O13

> <supplier_cmpd_name>
R788 Disodium

> <ctcr_id>
118

> <supplier_cmpd_id>
T2605

> <smiles>
[Na+].[Na+].COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(=O)([O-])[O-])c4n3)n2)cc(OC)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fostamatinib disodium",1025687-58-4,1025687584,"R788 disodium","Fostamatinib sodium","R788(Fostamatinib disodium)",UNII-X9417132K8,UNIIX9417132K8,R788,"R 788 sodium","R 935788 sodium","1025687-58-4 
(sodium)","1025687584 (sodium)",X9417132K8,Fostamatinib/R788,"R788 (Fostamatinib",T2605,SY-R788,"R788 Disodium","R788   (Fostamatinib, FosD, tamatinib fosdium)"}

> <pdid>
PD017221

> <targets>
{Syk}

> <classes>
{}

> <pubchem_cids>
{25008120,57682493}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -12.9995    1.4792    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -2.6005   -1.5054    0.0000 O   0  0
   -5.1990   -1.5062    0.0000 O   0  0
   -5.1995   -3.0062    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20030

> <plate>
PLATE 011

> <well>
O14

> <supplier_cmpd_name>
MHP

> <ctcr_id>
12817

> <supplier_cmpd_id>
T4658

> <smiles>
Oc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Defensamide,1104874-94-3,1104874943,"N-Hexanoyltyrosine methyl ester","NHexanoyltyrosine methyl ester",MHP,UNII-8GJP2KSJ0T,UNII8GJP2KSJ0T,"(S)-Methyl 2-(hexanamido)-3-(4-hydroxyphenyl)propanoate","(S
)Methyl 2(hexanamido)3(4hydroxyphenyl)propanoate",8GJP2KSJ0T,Defensamide(MHP),"methyl caprooyl tyrosinate","L-Tyrosine, N-(1-oxohexyl)-, methyl ester","LTyrosine, N(1oxohexyl), methyl ester",SCHEMBL43
741,T4658}

> <pdid>
PD099148

> <targets>
{SphK}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{56652925}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 F   0  0
   -5.2008    2.9882    0.0000 N   0  0
   -6.5021    3.7360    0.0000 C   0  0
   -7.8012    2.9860    0.0000 C   0  0
   -9.1002    3.7360    0.0000 C   0  0
   -9.1002    5.2360    0.0000 C   0  0
   -7.8012    5.9860    0.0000 C   0  0
   -6.5021    5.2360    0.0000 C   0  0
  -10.3993    2.9860    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 19 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20031

> <plate>
PLATE 011

> <well>
O15

> <supplier_cmpd_name>
(E)-Elafibranor

> <ctcr_id>
12818

> <supplier_cmpd_id>
T3185

> <smiles>
c1cc(cc(c1)O)Nc1nc(ncc1F)Nc1cc(ccc1)O

> <pd_targets>
{SYK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Syk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Syk family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{E)ELAFIBRANO,R112,575474-82-7,575474827,R-112,"R 112 (pharMaceutical)",CHEMBL515271,"3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol","3,3'((5Fluoropyrimidine2,4diyl)bis(azanediyl))dipheno
l",3-((5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl)amino)phenol,3((5fluoro2(3hydroxyanilino)pyrimidin4yl)amino)phenol,3-((5-fluoro-4-((3-hydroxyphenyl)amino)pyrimidin-2-yl)am,3((5fluoro4((3hydroxyphen
yl)amino)pyrimidin2yl)am,T3185,(E)-Elafibranor}

> <pdid>
PD056471

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{9904854}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20032

> <plate>
PLATE 011

> <well>
O16

> <supplier_cmpd_name>
Aptal

> <ctcr_id>
1083

> <supplier_cmpd_id>
T0774

> <smiles>
Cc1cc(O)ccc1Cl

> <pd_targets>
{ALD,RORC,FTL}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 gro
up F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Membrane Trafficking","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Transcri
ptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"ryanodine receptor activator"}

> <synonyms>
{4-Chloro-3-methylphenol,4Chloro3methylphenol,Chlorocresol,59-50-7,59507,4-Chloro-m-cresol,4Chloromcresol,p-Chloro-m-cresol,pChloromcresol,p-Chlorocresol,pChlorocresol,"Phenol, 4-chloro-3-methyl-","Ph
enol, 4chloro3methyl",Parol,Ottafact,Baktol,4-Chloro-3-cresol,4Chloro3cresol,Candaseptic,Baktolan,Parmetol,Peritonan,Raschit,Aptal,Rasen-Anicon,RasenAnicon,4-Chloro-5,4Chloro5,T0774,1500178,CHLOROCRES
OL}

> <pdid>
PD002429

> <targets>
{}

> <classes>
{antiinfectant}

> <pubchem_cids>
{1732}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26 14  1  0
 12 27  2  0
 27  7  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20033

> <plate>
PLATE 011

> <well>
O17

> <supplier_cmpd_name>
R406 free base

> <ctcr_id>
4240

> <supplier_cmpd_id>
T2467

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

> <pd_targets>
{MARK3,PAK1,PDPK1,MAPK8,RAF1,ROS1,MAP2K4,TEC,TTK,PIP4K2B,CAMK1,ACVR1B,EPHA2,EPHA7,DYRK4,SYK,ROCK2,ABL1,EGFR,MUSK,PRKCD,MAPK12,PRKAA1,DDR2,JAK3,KIT,HIPK2,MAP2K2,MET,MYLK4,MAP4K1,CDK2,CSNK2A1,GSK3B,TLK1
,PIP5K1C,INSRR,TNIK,TAOK3,MKNK2,RET,PKNB,MAPK9,NEK11,AURKB,AAK1,FLT3,TYK2,JAK1,SLK,DAPK2,CDKL2,MAP4K3,EPHB1,EPHB6,MAPK14,PIK3CD,SRC,TIE1,DCLK3,STK35,RPS6KA5,DAPK1,PLK1,ROCK1,PTK6,MAP3K2,LIMK1,MAP3K11,
NEK2,STK16,MAPK13,RPS6KA1,DYRK2,PLK3,ALK,LRRK2,WEE2,PRKCG,MAPK1,MAPK3,MAP3K3,PRKACA,MAP2K1,PTK2B,EPHA5,ZAP70,AURKC,NTRK3,TNK2,PIP5K1A,DDR1,COQ8A,CAMK1G,COQ8B,MAP3K19,MARK1,LYN,MAP3K10,GRK1,NEK4,RPS6KB
1,TGFBR2,STK17B,BRAF,EIF2AK2,ULK1,ANKK1,SBK3,BTK,STK32A,ULK3,CAMK1D,RIOK1,NEK9,IGF1R,PIM3,PAK4,ERBB4,ACVR1,BMX,KDR,NEK1,TNNI3K,GSK3A,RIPK4,FGFR1,TSSK1B,MAP3K7,HIPK1,FYN,EPHA6,STK38,SRPK3,NEK6,IRAK4,PR
KG2,PRKAA2,NEK7,MAP3K9,PI4KB,MAP2K3,MAP2K6,WEE1,PTK2,GRK4,NEK5,CLK1,TEK,SBK1,CSNK2A2,IRAK1,STK33,RIOK2,TAOK1,MARK4,TLK2,NUAK2,FGFR3,EIF2AK4,CHEK1,CHUK,DAPK3,FLT1,FRK,PLK4,LATS2,SIK2,EPHA8,FGFR2,PIP4K2
C,MAPK15,CIT,EPHB2,TESK1,RIPK2,OXSR1,FER,YES1,DYRK1A,STK17A,JAK2,ABL2,CSF1R,LCK,ITK,PRKD3,MAP3K4,PDGFRA,LIMK2,HIPK3,NTRK2,NEK3,SRPK1,AURKA,EPHB4,CAMK2A,CAMK2G,LTK,CDK1,STK11,PAK5,PAK3,MAPK10,SIK1,HIPK
4,CAMK2D,HCK,CDK7,ERN1,BMP2K,PAK6,MKNK1,BLK,STK36,CLK4,EPHA1,TBK1,IKBKE,TAOK2,STK3,RIOK3,CLK3,EPHA3,PAK2,PDGFRB,STK10,PKN2,MYLK,MERTK,RPS6KA4,IKBKB,NUAK1,MARK2,GRK7,FLT4,INSR,MST1R,ULK2,RPS6KA3,GAK,PR
KACB,CLK2,CDKL1,NIM1K,MAP2K5,CDK17,AXL,FES,CDK5,PLK2,ERBB2,NTRK1,BMPR1B,IRAK3,TNK1,CSK,MAP4K2,EPHA4,PKN1,FGFR4,TYRO3,STK25,TXK,CDC7,PHKG2,PRKD2,FGR,SRMS,TGFBR1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PDK1 subfamily","CMG
C protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase Sev family","STE protein kinase STE7 family","Tyrosine protein kinase Tec family","Other protein kinase TTK famil
y","TKL protein kinase STKR family","Tyrosine protein kinase Eph family","CMGC protein kinase DYRK family","Tyrosine protein kinase Syk family","AGC protein kinase DMPK family","Tyrosine protein kinas
e Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Musk family","AGC protein kinase PKC family","Tyrosine protein kinase DDR family","Tyrosine protein kinase JakA family","Ty
rosine protein kinase PDGFR family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","CMGC protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK f
amily","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Ret family","Other protein kinase NEK family","Other protei
n kinase AUR family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC protein kinase CDKL family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","CA
MK protein kinase DCAMK1 family","Other protein kinase NKF4 family","AGC protein kinase RSK family","Other protein kinase PLK family","STE protein kinase STE11 family","TKL protein kinase LISK family"
,"TKL protein kinase MLK family","TKL protein kinase LRRK family","Other protein kinase WEE family","AGC protein kinase PKA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk fa
mily","Tyrosine protein kinase Ack family","Atypical protein kinase ABC1 family","AGC protein kinase GRK family","Other protein kinase PEK family","Other protein kinase ULK family","TKL protein kinase
 RIPK family","Other protein kinase NKF1 family","AGC protein kinase YANK family","Atypical protein kinase RIO family","CAMK protein kinase PIM family","Tyrosine protein kinase VEGFR family","Tyrosine
 protein kinase FGFR family","CAMK protein kinase TSSK family","AGC protein kinase NDR family","CMGC protein kinase SRPK family","TKL protein kinase IRAK family","AGC protein kinase PKG family","CMGC 
protein kinase CLK family","CAMK protein kinase unique family","Other protein kinase IKK family","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CAMK protein kinase CAMK2 family
","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Csk family","Other protein kinase CDC7 family","CAMK protein kinase
 PHk family","CAMK protein kinase MARK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily"
,"AGC protein kinase PKC delta subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","CMGC protein
 kinase CDC2 subfamily","STE protein kinase MSN subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MNK subfamily","Other protein kinase Nek11","STE protein kinase SLK subfamily","AGC p
rotein kinase MSK subfamily","STE protein kinase MEKK2","TKL protein kinase LIMK subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily",
"Other protein kinase WEE1","AGC protein kinase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 su
bfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","Atypical protein kinase RIO1 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR1","TKL protein kina
se HH498 subfamily","TKL protein kinase TAK1 subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase RIO2 subfamily","CAMK protein kinase NuaK subfamily","Other protein kinase GCN2 subfamil
y","CAMK protein kinase CHK1 subfamily","CAMK protein kinase QIK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase TESK subfamily","STE protein kinase FRAY subfamily","CMGC protein ki
nase Dyrk1 subfamily","Other protein kinase Nek1","CAMK protein kinase LKB subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","
CAMK protein kinase NIM1 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK5 subfamily","Other protein kinase PLK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Lipid modifying kinases",Atypical,"CAMK-like (CAMKL) family","STE20 family","PDK1 family","Mitogen-activa
ted protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","Other protein kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","C
AMK1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","Protein kinase C (PKC) family","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent ki
nase (CDK) family","Glycogen synthase kinase (GSK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","MAPK-Activated Protein Kinase (MAPKAPK) family","Death-associated 
kinase (DAPK) family","Cyclin-dependent kinase-like (CDKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","DCAMKL family","RSK family","STE11 family","Protein kinase A (PKA) family","
ABC1 family","G protein-coupled receptor kinases (GRKs)","YANK family","RIO family","PIM family","Testis specific kinase (TSSK) family","NDR family","SRPK family","Protein kinase G (PKG) family","1-ph
osphatidylinositol 4-kinase family","CLK family","CAMK-unique family","Protein kinase D (PKD) family","CAMK2 family","Protein kinase N (PKN) family","Phosphorylase kinase (PHK) family","MARK subfamily
","PAKA subfamily","JNK subfamily","RAF family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","TTK family","Receptor serine/threonine kinase (RSTK) family","Dyrk1 subfamil
y","Rho kinase","Delta subfamily","p38 subfamily","AMPK subfamily","HIPK subfamily","KHS subfamily","CDK1 subfamily","Casein kinase 2 (CK2) family","GSK subfamily","Tousled-like kinase (TLK) family","
MSN subfamily","TAO subfamily","MKN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","NAK family","SLK subfamily","NKF4 family","MSK subfamily","Po
lo-like kinase (PLK) family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","RSK subfamily","Dyrk2 subfamily","Leucine-rich repeat kinase (LRRK) family","WEE family","Alpha subf
amily","ABC1-B subfamily","STE20 subfamily","Opsin/rhodopsin kinases","p70 subfamily","PEK family","Unc-51-like kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","NKF1 family","
RIO1 subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","GRK4 subfamily","RIO2 subfamily","NuaK subfamily","CHK1 subfamily","IKK family","QIK subfamily","Erk7 subfami
ly","Other DMPK family kinases","FRAY subfamily","LKB subfamily","CDK7 subfamily","IRE family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","NIM1 subfamily","TAIRE subfamily"
,"CDK5 subfamily","YSK subfamily","CDC7 family","Type XVII RTKs: ROS receptors","Tec family","Type I receptor serine/threonine kinases","Type XIII RTKs: Ephrin receptor family","Syk family","Abl famil
y","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3
 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIV RTKs: RET","Src family","Type XII RTKs: TIE family of angiopoietin rec
eptors","LIMK subfamily","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type II receptor 
serine/threonine kinases","Other PEK family kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","HH498 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","TAK1 subfamily","GCN2 subfamily","TESK subfamily","Fer family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Csk family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Neuronal System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle","Vesicle-mediated transport","Programmed Cell Death",Metabolism,Autophagy,"Metabolism of RNA","Organelle biogenesis and maintenance","DNA Repair","Cell-Cell communication","Circadian Cloc
k","Metabolism of proteins",Hemostasis,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","RNA Polymerase II Transcription","Innate Immune 
System","MAPK family signaling cascades","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by NODAL","Infectious disease","Signaling by GPCR","ECM proteoglycans"
,"Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Cellular responses to stress",Mitotic,"Membrane Trafficking",Apoptosi
s,"Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Metabolism of lipids","MTOR signalling",Macroautophagy,"Signaling by Hedgehog","rRNA processing","Cell Cycle Checkpoints","Cili
um Assembly","DNA Double-Strand Break Repair","Signaling by Hippo","Signaling by Rho GTPases","Cell junction organization","Unfolded Protein Response (UPR)","Cell surface interactions at the vascular 
wall","Signaling by TGFB family members","Metabolism of carbohydrates","Oncogenic MAPK signaling","Axon guidance","Generic Transcription Pathway","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling",
"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of signaling by NODAL","Leishmania infection","GPCR downstream signalling","DAG and IP3 signal
ing","Signaling by NTRKs","Signaling by KIT in disease","SARS-CoV Infections","Cellular Senescence","M Phase","Clathrin-mediated endocytosis","Signaling by Insulin receptor","Interferon Signaling","Ca
spase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Signaling by PTK6","TCR signaling","Pho
spholipid metabolism","mTORC1-mediated signalling","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infection","Selective autophagy","Hedgehog 'on' state","rRNA processing in the nucleus 
and cytosol","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by VEGF","Signaling by FGFR in disease","HIV Infection","G2/M Checkpoints","Anchoring of the basal body to t
he plasma membrane","Response of EIF2AK4 (GCN2) to amino acid deficiency","Homology Directed Repair","PIP3 activates AKT signaling","RHO GTPase Effectors","Cell-extracellular matrix interactions","Sig
naling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","IRE1alpha activates chaperones","Signaling by FGFR","Neutrophil degranulation","Signaling by MST1","trans-Golgi Network Ve
sicle Budding","Signaling by BMP","Fc epsilon receptor (FCERI) signaling","Glycogen metabolism","Signaling by RAS mutants","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Toll Like Recept
or 5 (TLR5) Cascade","RAF/MAP kinase cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Semap
horin interactions","Parasite infection","G alpha (q) signalling events","CaM pathway","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Drug resistance of KIT mutants","SARS-CoV-1 Infecti
on","Oxidative Stress Induced Senescence","RET signaling","Mitotic Metaphase and Anaphase","Cargo recognition for clathrin-mediated endocytosis","Insulin receptor signalling cascade","Interferon alpha
/beta signaling","Antiviral mechanism by IFN-stimulated genes","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G1 Phase","APC/C-mediated degradation of cell c
ycle proteins","PTK6 promotes HIF1A stabilization","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Interleukin-1 family signaling","Generation of second messenger molecules
","Signaling by NTRK3 (TRKC)","PI Metabolism","G alpha (i) signalling events","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Pathways",Mitophagy,"Major pathway of rRNA processin
g in the nucleolus and cytosol","Mitotic Prophase","IGF1R signaling cascade","Signaling by ROBO receptors","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Toll Like Receptor 4 (TLR4) Cascade",
"Host Interactions of HIV factors","Toll Like Receptor 2 (TLR2) Cascade","G2/M DNA damage checkpoint","Signaling by FGFR3 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR2 in disease","RHO GTPases activate CIT","Regulation of cytoskeletal remodeling and cell spreading by IPP complex co
mponents","G0 and Early G1","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","HIV Life Cycle","Signaling by FGFR4","Transcriptional regulati
on by RUNX1","Negative regulation of the PI3K/AKT network","RHO GTPases activate PKNs","RHO GTPases activate PAKs","L1CAM interactions","Golgi Associated Vesicle Biogenesis","FCERI mediated Ca+2 mobil
ization","G1/S Transition","Glycogen breakdown (glycogenolysis)","PTK6 Down-Regulation","Signaling downstream of RAS mutants","EPHB-mediated forward signaling","Regulation of TP53 Activity","MyD88 cas
cade initiated on plasma membrane","Negative regulation of MAPK pathway","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania pa
rasite infection","Sema4D in semaphorin signaling","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Calmodulin induced events","Signalling to ERKs","Interleukin-15 signali
ng","Dasatinib-resistant KIT mutants","SARS-CoV-1 Genome Replication and Transcription","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Mitotic Anaphase","IRS-mediated signalling"
,"Regulation of IFNA signaling","ISG15 antiviral mechanism","Interleukin receptor SHC signaling","Centrosome maturation","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediate
d degradation of mitotic proteins","Trafficking of AMPA receptors","Interleukin-1 signaling","Interleukin-2 signaling","Activated NTRK3 signals through PI3K","Synthesis of PIPs at the plasma membrane"
,"Visual phototransduction","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","Receptor Mediated Mitophagy","Nuclear Envelope Breakdown","IRS-related events triggered by IGF1R","Ac
tivation of RAC1","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Toll Like Re
ceptor TLR6:TLR2 Cascade","RAS processing","Synthesis of PIPs at the Golgi membrane","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Signaling by FGFR3 point mutants in cancer","HDR 
through Homologous Recombination (HRR)","VEGF binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT 
signaling","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Ephrin signaling","Late Phase of HIV Life Cycle","Negative regulation of FGFR4 signaling","RUNX1 regulates transcription o
f genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling pathway of L1","Signalling to ERK5","CRMPs in Sema3A signaling","Activated PKN1 stimulates transcription 
of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","Activation of the pre-replicative complex","Regulation of TP53 Expression and Degradation","MAP kina
se activation","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated IL10 synthesis","Sema4D induc
ed cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK ac
tivation events","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","PI3K Cascade","Loss of proteins required for in
terphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Trafficking of GluR2-containing AMPA receptors","The phototransduction cascade","Activati
on of NIMA Kinases NEK9",NEK6,NEK7,"Long-term potentiation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","MyD88:MAL(TIRAP) casca
de initiated on plasma membrane","FGFR3 mutant receptor activation","Homologous DNA Pairing and Strand Exchange","Activated point mutants of FGFR2","Nef-mediates down modulation of cell surface recept
ors by recruiting them to clathrin adapters","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the HIV genome","Spr
y regulation of FGF signaling","PKA-mediated phosphorylation of CREB","CD163 mediating an anti-inflammatory response","FRS-mediated FGFR4 signaling","Regulation of TP53 Degradation","MAPK targets/ Nuc
lear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","p38MAPK events","Frs2-mediated activation
","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototra
nsduction cascade","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","Signaling by activated point mutants of FGFR
3","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA recepto
r","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKA activation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","APC-Cdc20 med
iated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{RET,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"Tamatinib free base",841290-80-0,841290800,"841290 80 0",R-406,R406,"R 406","R406 (free base)",tamatinib,"R406 free base","R406(free base)",UNII-RC3A285J2G,UNIIRC3A285J2G,"UNII RC3A285J2G",CHEMBL475
251,RC3A285J2G,"841290-80-0 (free base)","841290800 (free base)","841290 80 0 (free base)",C22H23FN6O5,BDBM50249542,3fqs,3piy,Kinome_1211,Kinome1211,Kinome-1211,"Kinome 1211",PubChem22483,QCR-9,QCR9,"
QCR 9",c,T2467,SY-R406,S1533}

> <pdid>
PD003501

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11213558}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20034

> <plate>
PLATE 011

> <well>
O18

> <supplier_cmpd_name>
Hydroquinone

> <ctcr_id>
3532

> <supplier_cmpd_id>
T0673

> <smiles>
Oc1ccc(O)cc1

> <pd_targets>
{BLM,CA2,CA14,HSD17B10,RORC,MAPT,CA13,CA1,CA4,NFKB1,CA5A,PPO2,THPO,CA15,CA3,LMNA,HIF1A,ALDH1A1,FFP,HPGD,CYP3A4,CA5B,CA9,RECQL,LEF,ACHE,KMT2A,MEN1,CHRM1,CA12,KDM4E,HBB,GMNN,PMP22,NFO,ALOX15,MTOR,TYR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Other nuclear protein","Epigenetic regulator","Membrane receptor","Secreted protein",Lyase,Oxidoreductase,"Nuclear rece
ptor",Transferase,"Cytochrome P450",Protease,Hydrolase,Reader,"Family A G protein-coupled receptor",Eraser,Kinase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protease",B
romodomain,"Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","Monoa
mine receptor","Jumonji domain-containing","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","Acetylcholine re
ceptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Acetylcholine turnover","G protein-coupled receptors","Chromatin modifying enzymes","Kinas
es (EC 2.7.x.x)","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Lipoxygen
ases,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Transport of small molecules",Metabolism,"Gene expression (Transcription)","Neuronal System","Immune System",Hemostasis,"Cell Cycle","Cellular responses to external stimuli",Disease,"Si
gnal Transduction","Developmental Biology","DNA Double-Strand Break Repair","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","RNA 
Polymerase II Transcription","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation",Mitotic,"Cellular responses to stress","Bio
logical oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Innate Immune System","Nervous system development","Homology Directed Repair","Erythrocytes take up carbon dioxide 
and release oxygen","Branched-chain amino acid catabolism","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Platelet Aggre
gation (Plug Formation)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacteria
l toxins","Phospholipid metabolism","GPCR ligand binding","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Melanin bi
osynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Interleukin-12 f
amily signaling","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-d
erived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Uptake and function of anthrax toxins","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","G1/S Transit
ion","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activ
ation events","Interleukin-12 signaling","Interleukin-1 signaling","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PC","Amine ligand-binding receptors"
,"Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Gene an
d protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Muscar
inic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange
","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{"1,4-benzenediol","1,4benzenediol","Benzene-1,4-diol","Benzene1,4diol",123-31-9,123319,Quinol,"1,4-Dihydroxybenzene","1,4Dihydroxybenzene",p-Benzenediol,pBenzenediol,p-Hydroquinone,pHydroquinone,p-Hy
droxyphenol,pHydroxyphenol,p-Dihydroxybenzene,pDihydroxybenzene,4-Hydroxyphenol,4Hydroxyphenol,Benzoquinol,Eldoquin,hydroquinol,Eldopaque,Phiaquin,p-Dioxybenzene,pDioxybenzene,Benzoh,T0673,1504237,Hyd
roquinone,HYDROQUINONE}

> <pdid>
PD001215

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{785}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26 14  1  0
 12 27  2  0
 27  7  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20035

> <plate>
PLATE 011

> <well>
O19

> <supplier_cmpd_name>
R406

> <ctcr_id>
4240

> <supplier_cmpd_id>
T6174

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

> <pd_targets>
{MARK3,PAK1,PDPK1,MAPK8,RAF1,ROS1,MAP2K4,TEC,TTK,PIP4K2B,CAMK1,ACVR1B,EPHA2,EPHA7,DYRK4,SYK,ROCK2,ABL1,EGFR,MUSK,PRKCD,MAPK12,PRKAA1,DDR2,JAK3,KIT,HIPK2,MAP2K2,MET,MYLK4,MAP4K1,CDK2,CSNK2A1,GSK3B,TLK1
,PIP5K1C,INSRR,TNIK,TAOK3,MKNK2,RET,PKNB,MAPK9,NEK11,AURKB,AAK1,FLT3,TYK2,JAK1,SLK,DAPK2,CDKL2,MAP4K3,EPHB1,EPHB6,MAPK14,PIK3CD,SRC,TIE1,DCLK3,STK35,RPS6KA5,DAPK1,PLK1,ROCK1,PTK6,MAP3K2,LIMK1,MAP3K11,
NEK2,STK16,MAPK13,RPS6KA1,DYRK2,PLK3,ALK,LRRK2,WEE2,PRKCG,MAPK1,MAPK3,MAP3K3,PRKACA,MAP2K1,PTK2B,EPHA5,ZAP70,AURKC,NTRK3,TNK2,PIP5K1A,DDR1,COQ8A,CAMK1G,COQ8B,MAP3K19,MARK1,LYN,MAP3K10,GRK1,NEK4,RPS6KB
1,TGFBR2,STK17B,BRAF,EIF2AK2,ULK1,ANKK1,SBK3,BTK,STK32A,ULK3,CAMK1D,RIOK1,NEK9,IGF1R,PIM3,PAK4,ERBB4,ACVR1,BMX,KDR,NEK1,TNNI3K,GSK3A,RIPK4,FGFR1,TSSK1B,MAP3K7,HIPK1,FYN,EPHA6,STK38,SRPK3,NEK6,IRAK4,PR
KG2,PRKAA2,NEK7,MAP3K9,PI4KB,MAP2K3,MAP2K6,WEE1,PTK2,GRK4,NEK5,CLK1,TEK,SBK1,CSNK2A2,IRAK1,STK33,RIOK2,TAOK1,MARK4,TLK2,NUAK2,FGFR3,EIF2AK4,CHEK1,CHUK,DAPK3,FLT1,FRK,PLK4,LATS2,SIK2,EPHA8,FGFR2,PIP4K2
C,MAPK15,CIT,EPHB2,TESK1,RIPK2,OXSR1,FER,YES1,DYRK1A,STK17A,JAK2,ABL2,CSF1R,LCK,ITK,PRKD3,MAP3K4,PDGFRA,LIMK2,HIPK3,NTRK2,NEK3,SRPK1,AURKA,EPHB4,CAMK2A,CAMK2G,LTK,CDK1,STK11,PAK5,PAK3,MAPK10,SIK1,HIPK
4,CAMK2D,HCK,CDK7,ERN1,BMP2K,PAK6,MKNK1,BLK,STK36,CLK4,EPHA1,TBK1,IKBKE,TAOK2,STK3,RIOK3,CLK3,EPHA3,PAK2,PDGFRB,STK10,PKN2,MYLK,MERTK,RPS6KA4,IKBKB,NUAK1,MARK2,GRK7,FLT4,INSR,MST1R,ULK2,RPS6KA3,GAK,PR
KACB,CLK2,CDKL1,NIM1K,MAP2K5,CDK17,AXL,FES,CDK5,PLK2,ERBB2,NTRK1,BMPR1B,IRAK3,TNK1,CSK,MAP4K2,EPHA4,PKN1,FGFR4,TYRO3,STK25,TXK,CDC7,PHKG2,PRKD2,FGR,SRMS,TGFBR1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PDK1 subfamily","CMG
C protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase Sev family","STE protein kinase STE7 family","Tyrosine protein kinase Tec family","Other protein kinase TTK famil
y","TKL protein kinase STKR family","Tyrosine protein kinase Eph family","CMGC protein kinase DYRK family","Tyrosine protein kinase Syk family","AGC protein kinase DMPK family","Tyrosine protein kinas
e Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Musk family","AGC protein kinase PKC family","Tyrosine protein kinase DDR family","Tyrosine protein kinase JakA family","Ty
rosine protein kinase PDGFR family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","CMGC protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK f
amily","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Ret family","Other protein kinase NEK family","Other protei
n kinase AUR family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC protein kinase CDKL family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","CA
MK protein kinase DCAMK1 family","Other protein kinase NKF4 family","AGC protein kinase RSK family","Other protein kinase PLK family","STE protein kinase STE11 family","TKL protein kinase LISK family"
,"TKL protein kinase MLK family","TKL protein kinase LRRK family","Other protein kinase WEE family","AGC protein kinase PKA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk fa
mily","Tyrosine protein kinase Ack family","Atypical protein kinase ABC1 family","AGC protein kinase GRK family","Other protein kinase PEK family","Other protein kinase ULK family","TKL protein kinase
 RIPK family","Other protein kinase NKF1 family","AGC protein kinase YANK family","Atypical protein kinase RIO family","CAMK protein kinase PIM family","Tyrosine protein kinase VEGFR family","Tyrosine
 protein kinase FGFR family","CAMK protein kinase TSSK family","AGC protein kinase NDR family","CMGC protein kinase SRPK family","TKL protein kinase IRAK family","AGC protein kinase PKG family","CMGC 
protein kinase CLK family","CAMK protein kinase unique family","Other protein kinase IKK family","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CAMK protein kinase CAMK2 family
","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Csk family","Other protein kinase CDC7 family","CAMK protein kinase
 PHk family","CAMK protein kinase MARK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily"
,"AGC protein kinase PKC delta subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","CMGC protein
 kinase CDC2 subfamily","STE protein kinase MSN subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MNK subfamily","Other protein kinase Nek11","STE protein kinase SLK subfamily","AGC p
rotein kinase MSK subfamily","STE protein kinase MEKK2","TKL protein kinase LIMK subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily",
"Other protein kinase WEE1","AGC protein kinase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 su
bfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","Atypical protein kinase RIO1 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR1","TKL protein kina
se HH498 subfamily","TKL protein kinase TAK1 subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase RIO2 subfamily","CAMK protein kinase NuaK subfamily","Other protein kinase GCN2 subfamil
y","CAMK protein kinase CHK1 subfamily","CAMK protein kinase QIK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase TESK subfamily","STE protein kinase FRAY subfamily","CMGC protein ki
nase Dyrk1 subfamily","Other protein kinase Nek1","CAMK protein kinase LKB subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","
CAMK protein kinase NIM1 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK5 subfamily","Other protein kinase PLK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Lipid modifying kinases",Atypical,"CAMK-like (CAMKL) family","STE20 family","PDK1 family","Mitogen-activa
ted protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","Other protein kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","C
AMK1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","Protein kinase C (PKC) family","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent ki
nase (CDK) family","Glycogen synthase kinase (GSK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","MAPK-Activated Protein Kinase (MAPKAPK) family","Death-associated 
kinase (DAPK) family","Cyclin-dependent kinase-like (CDKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","DCAMKL family","RSK family","STE11 family","Protein kinase A (PKA) family","
ABC1 family","G protein-coupled receptor kinases (GRKs)","YANK family","RIO family","PIM family","Testis specific kinase (TSSK) family","NDR family","SRPK family","Protein kinase G (PKG) family","1-ph
osphatidylinositol 4-kinase family","CLK family","CAMK-unique family","Protein kinase D (PKD) family","CAMK2 family","Protein kinase N (PKN) family","Phosphorylase kinase (PHK) family","MARK subfamily
","PAKA subfamily","JNK subfamily","RAF family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","TTK family","Receptor serine/threonine kinase (RSTK) family","Dyrk1 subfamil
y","Rho kinase","Delta subfamily","p38 subfamily","AMPK subfamily","HIPK subfamily","KHS subfamily","CDK1 subfamily","Casein kinase 2 (CK2) family","GSK subfamily","Tousled-like kinase (TLK) family","
MSN subfamily","TAO subfamily","MKN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","NAK family","SLK subfamily","NKF4 family","MSK subfamily","Po
lo-like kinase (PLK) family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","RSK subfamily","Dyrk2 subfamily","Leucine-rich repeat kinase (LRRK) family","WEE family","Alpha subf
amily","ABC1-B subfamily","STE20 subfamily","Opsin/rhodopsin kinases","p70 subfamily","PEK family","Unc-51-like kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","NKF1 family","
RIO1 subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","GRK4 subfamily","RIO2 subfamily","NuaK subfamily","CHK1 subfamily","IKK family","QIK subfamily","Erk7 subfami
ly","Other DMPK family kinases","FRAY subfamily","LKB subfamily","CDK7 subfamily","IRE family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","NIM1 subfamily","TAIRE subfamily"
,"CDK5 subfamily","YSK subfamily","CDC7 family","Type XVII RTKs: ROS receptors","Tec family","Type I receptor serine/threonine kinases","Type XIII RTKs: Ephrin receptor family","Syk family","Abl famil
y","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3
 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIV RTKs: RET","Src family","Type XII RTKs: TIE family of angiopoietin rec
eptors","LIMK subfamily","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type II receptor 
serine/threonine kinases","Other PEK family kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","HH498 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","TAK1 subfamily","GCN2 subfamily","TESK subfamily","Fer family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Csk family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Neuronal System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle","Vesicle-mediated transport","Programmed Cell Death",Metabolism,Autophagy,"Metabolism of RNA","Organelle biogenesis and maintenance","DNA Repair","Cell-Cell communication","Circadian Cloc
k","Metabolism of proteins",Hemostasis,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","RNA Polymerase II Transcription","Innate Immune 
System","MAPK family signaling cascades","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by NODAL","Infectious disease","Signaling by GPCR","ECM proteoglycans"
,"Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Cellular responses to stress",Mitotic,"Membrane Trafficking",Apoptosi
s,"Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Metabolism of lipids","MTOR signalling",Macroautophagy,"Signaling by Hedgehog","rRNA processing","Cell Cycle Checkpoints","Cili
um Assembly","DNA Double-Strand Break Repair","Signaling by Hippo","Signaling by Rho GTPases","Cell junction organization","Unfolded Protein Response (UPR)","Cell surface interactions at the vascular 
wall","Signaling by TGFB family members","Metabolism of carbohydrates","Oncogenic MAPK signaling","Axon guidance","Generic Transcription Pathway","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling",
"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of signaling by NODAL","Leishmania infection","GPCR downstream signalling","DAG and IP3 signal
ing","Signaling by NTRKs","Signaling by KIT in disease","SARS-CoV Infections","Cellular Senescence","M Phase","Clathrin-mediated endocytosis","Signaling by Insulin receptor","Interferon Signaling","Ca
spase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Signaling by PTK6","TCR signaling","Pho
spholipid metabolism","mTORC1-mediated signalling","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infection","Selective autophagy","Hedgehog 'on' state","rRNA processing in the nucleus 
and cytosol","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by VEGF","Signaling by FGFR in disease","HIV Infection","G2/M Checkpoints","Anchoring of the basal body to t
he plasma membrane","Response of EIF2AK4 (GCN2) to amino acid deficiency","Homology Directed Repair","PIP3 activates AKT signaling","RHO GTPase Effectors","Cell-extracellular matrix interactions","Sig
naling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","IRE1alpha activates chaperones","Signaling by FGFR","Neutrophil degranulation","Signaling by MST1","trans-Golgi Network Ve
sicle Budding","Signaling by BMP","Fc epsilon receptor (FCERI) signaling","Glycogen metabolism","Signaling by RAS mutants","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Toll Like Recept
or 5 (TLR5) Cascade","RAF/MAP kinase cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Semap
horin interactions","Parasite infection","G alpha (q) signalling events","CaM pathway","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Drug resistance of KIT mutants","SARS-CoV-1 Infecti
on","Oxidative Stress Induced Senescence","RET signaling","Mitotic Metaphase and Anaphase","Cargo recognition for clathrin-mediated endocytosis","Insulin receptor signalling cascade","Interferon alpha
/beta signaling","Antiviral mechanism by IFN-stimulated genes","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G1 Phase","APC/C-mediated degradation of cell c
ycle proteins","PTK6 promotes HIF1A stabilization","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Interleukin-1 family signaling","Generation of second messenger molecules
","Signaling by NTRK3 (TRKC)","PI Metabolism","G alpha (i) signalling events","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Pathways",Mitophagy,"Major pathway of rRNA processin
g in the nucleolus and cytosol","Mitotic Prophase","IGF1R signaling cascade","Signaling by ROBO receptors","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Toll Like Receptor 4 (TLR4) Cascade",
"Host Interactions of HIV factors","Toll Like Receptor 2 (TLR2) Cascade","G2/M DNA damage checkpoint","Signaling by FGFR3 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR2 in disease","RHO GTPases activate CIT","Regulation of cytoskeletal remodeling and cell spreading by IPP complex co
mponents","G0 and Early G1","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","HIV Life Cycle","Signaling by FGFR4","Transcriptional regulati
on by RUNX1","Negative regulation of the PI3K/AKT network","RHO GTPases activate PKNs","RHO GTPases activate PAKs","L1CAM interactions","Golgi Associated Vesicle Biogenesis","FCERI mediated Ca+2 mobil
ization","G1/S Transition","Glycogen breakdown (glycogenolysis)","PTK6 Down-Regulation","Signaling downstream of RAS mutants","EPHB-mediated forward signaling","Regulation of TP53 Activity","MyD88 cas
cade initiated on plasma membrane","Negative regulation of MAPK pathway","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania pa
rasite infection","Sema4D in semaphorin signaling","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Calmodulin induced events","Signalling to ERKs","Interleukin-15 signali
ng","Dasatinib-resistant KIT mutants","SARS-CoV-1 Genome Replication and Transcription","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Mitotic Anaphase","IRS-mediated signalling"
,"Regulation of IFNA signaling","ISG15 antiviral mechanism","Interleukin receptor SHC signaling","Centrosome maturation","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediate
d degradation of mitotic proteins","Trafficking of AMPA receptors","Interleukin-1 signaling","Interleukin-2 signaling","Activated NTRK3 signals through PI3K","Synthesis of PIPs at the plasma membrane"
,"Visual phototransduction","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","Receptor Mediated Mitophagy","Nuclear Envelope Breakdown","IRS-related events triggered by IGF1R","Ac
tivation of RAC1","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Toll Like Re
ceptor TLR6:TLR2 Cascade","RAS processing","Synthesis of PIPs at the Golgi membrane","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Signaling by FGFR3 point mutants in cancer","HDR 
through Homologous Recombination (HRR)","VEGF binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT 
signaling","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Ephrin signaling","Late Phase of HIV Life Cycle","Negative regulation of FGFR4 signaling","RUNX1 regulates transcription o
f genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling pathway of L1","Signalling to ERK5","CRMPs in Sema3A signaling","Activated PKN1 stimulates transcription 
of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","Activation of the pre-replicative complex","Regulation of TP53 Expression and Degradation","MAP kina
se activation","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated IL10 synthesis","Sema4D induc
ed cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK ac
tivation events","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","PI3K Cascade","Loss of proteins required for in
terphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Trafficking of GluR2-containing AMPA receptors","The phototransduction cascade","Activati
on of NIMA Kinases NEK9",NEK6,NEK7,"Long-term potentiation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","MyD88:MAL(TIRAP) casca
de initiated on plasma membrane","FGFR3 mutant receptor activation","Homologous DNA Pairing and Strand Exchange","Activated point mutants of FGFR2","Nef-mediates down modulation of cell surface recept
ors by recruiting them to clathrin adapters","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the HIV genome","Spr
y regulation of FGF signaling","PKA-mediated phosphorylation of CREB","CD163 mediating an anti-inflammatory response","FRS-mediated FGFR4 signaling","Regulation of TP53 Degradation","MAPK targets/ Nuc
lear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","p38MAPK events","Frs2-mediated activation
","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototra
nsduction cascade","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","Signaling by activated point mutants of FGFR
3","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA recepto
r","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKA activation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","APC-Cdc20 med
iated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{RET,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"Tamatinib free base",841290-80-0,841290800,"841290 80 0",R-406,R406,"R 406","R406 (free base)",tamatinib,"R406 free base","R406(free base)",UNII-RC3A285J2G,UNIIRC3A285J2G,"UNII RC3A285J2G",CHEMBL475
251,RC3A285J2G,"841290-80-0 (free base)","841290800 (free base)","841290 80 0 (free base)",C22H23FN6O5,BDBM50249542,3fqs,3piy,Kinome_1211,Kinome1211,Kinome-1211,"Kinome 1211",PubChem22483,QCR-9,QCR9,"
QCR 9",c,T2467,SY-R406,S1533}

> <pdid>
PD003501

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11213558}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 S   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8154    4.6596    0.0000 C   0  0
   -6.3072    4.8166    0.0000 O   0  0
   -3.9339    5.8732    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  2  0
 20 21  1  0
 20 22  1  0
 22 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20036

> <plate>
PLATE 011

> <well>
O20

> <supplier_cmpd_name>
Febuxostat

> <ctcr_id>
4167

> <supplier_cmpd_id>
T0773

> <smiles>
CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2

> <pd_targets>
{XDH,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Primary active transporter","ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of nucleotides","Platelet activation","signaling and aggregation","Metabolism of lipids","Nucleobase catabolism","Response to elevated platelet cytosolic Ca2+","Meta
bolism of steroids","Purine catabolism","Platelet degranulation","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydrox
ycholesterol"}

> <broad_targets>
{XDH}

> <broad_moa>
{"xanthine oxidase inhibitor"}

> <synonyms>
{"thyl-thiazole-5-carboxylic acid","thylthiazole5carboxylic acid",Febuxostat,144060-53-7,144060537,Adenuric,Uloric,"2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid","2(3cyano4isobutox
yphenyl)4methylthiazole5carboxylic acid","Tei 6720",Tei-6720,Tei6720,Feburic,"TMX 67",TMX-67,TMX67,Zurig,C16H16N2O3S,UNII-101V0R1N2E,UNII101V0R1N2E,"Febuxostat (Uloric)",2-(3-CYA,2(3CYA,T0773,S1547}

> <pdid>
PD009360

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{134018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 25  0  0  0  0            999 V2000
   18.8933   -2.2462    0.0000 H   0  3
   16.3933   -2.2462    0.0000 H   0  3
   13.8933   -2.2462    0.0000 O   0  0
   11.3933   -2.2462    0.0000 O   0  0
    8.8933   -2.2462    0.0000 Cl  0  5
    6.3933   -2.2462    0.0000 Cl  0  5
    3.8912   -5.2570    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 N   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0141   -5.9954    0.0000 C   0  0
    0.0202   -7.4954    0.0000 F   0  0
    1.3103   -5.2405    0.0000 F   0  0
    1.3161   -6.7403    0.0000 F   0  0
    0.0000   -1.5000    0.0000 N   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 18 30  2  0
 30 11  1  0
M  CHG  4   1   1   2   1   5  -1   6  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20037

> <plate>
PLATE 011

> <well>
O21

> <supplier_cmpd_name>
Syk Inhibitor II (hydrochloride)

> <ctcr_id>
481

> <supplier_cmpd_id>
T4391

> <smiles>
[H+].[H+].O.O.[Cl-].[Cl-].NCCNc1ncc(C(N)=O)c(Nc2cccc(c2)C(F)(F)F)n1

> <pd_targets>
{SYK,PRKCE,ITK,KARS1,ZAP70,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","AGC protein kinase group","Tyrosine protein kinase Syk family","AGC protein kinase PKC family","Tyrosine protein kinase Tec family","AGC prot
ein kinase PKC eta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","Protein kinase C (PKC) family","Non-receptor tyrosine
 kinases (nRTKs)","Eta subfamily","Syk family","Tec family"}

> <pathway_reactome>
{Disease,"Immune System","Metabolism of proteins","Infectious disease","Innate Immune System","Adaptive Immune System",Translation,"Leishmania infection","Fcgamma receptor (FCGR) dependent phagocytosi
s","TCR signaling","tRNA Aminoacylation","Leishmania parasite growth and survival","Role of phospholipids in phagocytosis","Generation of second messenger molecules","Cytosolic tRNA aminoacylation","P
arasite infection","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania phagocytosis","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2744973,227449-73-2,227449732,"Syk Inhibitor II hydrochloride",DTXSID70587914,"Syk Inhibitor II (hydrochloride)",CCG-206793,CCG206793,J-014840,J014840,T4391,"EMD 574712",574712}

> <pdid>
PD017409

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    5.1906   -3.0101    0.0000 C   0  0
    6.4880   -3.7646    0.0000 C   0  0  2  0  0  0
    6.4797   -5.2654    0.0000 C   0  0
    5.1762   -6.0094    0.0000 O   0  0
    5.1679   -7.5102    0.0000 C   0  0  2  0  0  0
    6.4613   -8.2701    0.0000 C   0  0  1  0  0  0
    6.4499   -9.7700    0.0000 C   0  0  2  0  0  0
    5.1452  -10.5102    0.0000 C   0  0  1  0  0  0
    3.8519   -9.7503    0.0000 C   0  0  2  0  0  0
    3.8632   -8.2504    0.0000 O   0  0
    2.5480  -10.4935    0.0000 C   0  0
    2.5387  -11.9935    0.0000 O   0  0
    5.1338  -12.0101    0.0000 O   0  0
    7.7432  -10.5299    0.0000 O   0  0
    7.7659   -7.5300    0.0000 O   0  0
    7.7914   -3.0206    0.0000 C   0  0  1  0  0  0
    9.0888   -3.7751    0.0000 C   0  0
   10.3914   -3.0296    0.0000 C   0  0
   11.6891   -3.7818    0.0000 C   0  0
   12.9895   -3.0341    0.0000 C   0  0
   12.9921   -1.5341    0.0000 C   0  0
   11.6944   -0.7818    0.0000 C   0  0
   10.3941   -1.5295    0.0000 C   0  0
   14.2925   -0.7864    0.0000 O   0  0
   14.2864   -3.7895    0.0000 O   0  0
   14.2816   -5.2895    0.0000 C   0  0
    7.7997   -1.5198    0.0000 C   0  0
    9.1031   -0.7757    0.0000 O   0  0
    9.1114    0.7251    0.0000 C   0  0  2  0  0  0
   10.4131    1.4706    0.0000 C   0  0  1  0  0  0
   10.4183    2.9706    0.0000 C   0  0  2  0  0  0
    9.1219    3.7252    0.0000 C   0  0  1  0  0  0
    7.8202    2.9797    0.0000 C   0  0  2  0  0  0
    7.8150    1.4797    0.0000 O   0  0
    6.5247    3.7373    0.0000 C   0  0
    6.5321    5.2373    0.0000 O   0  0
    9.1271    5.2251    0.0000 O   0  0
   11.7200    3.7161    0.0000 O   0  0
   11.7095    0.7161    0.0000 O   0  0
    3.8880   -3.7555    0.0000 C   0  0
    3.8792   -5.2556    0.0000 C   0  0
    2.5758   -5.9980    0.0000 C   0  0
    1.2811   -5.2404    0.0000 C   0  0
    1.2899   -3.7404    0.0000 C   0  0
    2.5933   -2.9980    0.0000 C   0  0
   -0.0039   -2.9798    0.0000 O   0  0
    0.0069   -1.4798    0.0000 C   0  0
   -0.0223   -5.9828    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  1
  6 15  1  6
  2 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
  1 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20038

> <plate>
PLATE 011

> <well>
O22

> <supplier_cmpd_name>
Secoisolariciresinol diglucoside

> <ctcr_id>
12819

> <supplier_cmpd_id>
T3415

> <smiles>
C([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](Cc1cc(c(cc1)O)OC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{4824482,148244-82-0,148244820,ZINC584567126,N2557,T3415,"Secoisolariciresinol diglucoside"}

> <pdid>
PD056624

> <targets>
{ROS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{122173262}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
  5 29  1  0
  4 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20039

> <plate>
PLATE 011

> <well>
P3

> <supplier_cmpd_name>
Engeletin

> <ctcr_id>
12820

> <supplier_cmpd_id>
T6S0840

> <smiles>
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

> <pd_targets>
{P4HB}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Engeletin,"(2S,3R)-Astilbin; NSC 245342","(2S,3R)Astilbin; NSC 245342",572-31-6,572316,SCHEMBL13360568,AKOS032948357,T6S0840}

> <pdid>
PD056219

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{12309470}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20040

> <plate>
PLATE 011

> <well>
P4

> <supplier_cmpd_name>
Halobetasol Propionate

> <ctcr_id>
7892

> <supplier_cmpd_id>
T6529

> <smiles>
CCC(=O)O[C@]1([C@@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)CCl

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"HALOBETASOL PROPIONATE",CHEMBL4303362,SW219967-1,SW2199671,BRD-K65877271-001-01-8,BRDK65877271001018,S4089,"Halobetasol Propionate"}

> <pdid>
PD012087

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009989}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 93 96  0  0  1  0            999 V2000
   -7.2473  -13.3378    0.0000 C   0  0
   -8.7153  -13.0296    0.0000 C   0  0
   -9.0264  -12.0792    0.0000 C   0  0
   -9.7174  -14.1468    0.0000 C   0  0
  -11.1862  -13.8384    0.0000 C   0  0  1  0  0  0
  -12.1896  -14.9545    0.0000 C   0  0
  -13.6570  -14.6433    0.0000 O   0  0
  -11.7257  -16.3818    0.0000 N   0  0
  -12.7291  -17.4979    0.0000 C   0  0  1  0  0  0
  -14.1966  -17.1835    0.0000 C   0  0
  -14.6590  -15.7557    0.0000 C   0  0
  -16.1265  -15.4413    0.0000 C   0  0
  -16.5889  -14.0135    0.0000 N   0  0
  -18.0564  -13.6991    0.0000 C   0  0
  -18.5186  -12.2721    0.0000 N   0  0
  -19.0616  -14.8125    0.0000 N   0  0
  -12.2651  -18.9253    0.0000 C   0  0
  -10.7977  -19.2365    0.0000 O   0  0
  -13.2685  -20.0414    0.0000 N   0  0
  -14.7454  -19.8664    0.0000 C   0  0
  -15.3573  -21.2360    0.0000 C   0  0
  -14.2439  -22.2411    0.0000 C   0  0
  -12.9439  -21.4927    0.0000 C   0  0  1  0  0  0
  -11.5701  -22.0905    0.0000 C   0  0
  -10.3643  -21.1982    0.0000 O   0  0
  -11.3997  -23.5816    0.0000 N   0  0
  -10.0235  -24.1805    0.0000 C   0  0
   -9.8531  -25.6716    0.0000 C   0  0
   -8.4777  -26.2702    0.0000 O   0  0
  -11.0589  -26.5639    0.0000 N   0  0
  -11.6502  -12.4111    0.0000 N   0  0
  -10.6468  -11.2950    0.0000 C   0  0
   -9.6686  -11.5025    0.0000 O   0  0
  -11.1108   -9.8677    0.0000 C   0  0
  -10.1074   -8.7516    0.0000 N   0  0
  -10.5714   -7.3243    0.0000 C   0  0
  -12.0387   -7.0131    0.0000 O   0  0
   -9.5680   -6.2082    0.0000 C   0  0  2  0  0  0
   -8.0992   -6.5166    0.0000 C   0  0
   -7.0970   -5.3994    0.0000 C   0  0
   -7.5602   -3.9726    0.0000 C   0  0
   -6.5564   -2.8581    0.0000 C   0  0
   -5.0892   -3.1702    0.0000 C   0  0
   -4.6259   -4.5968    0.0000 C   0  0
   -5.6298   -5.7114    0.0000 C   0  0
   -4.0853   -2.0556    0.0000 O   0  0
  -10.0320   -4.7809    0.0000 N   0  0
   -9.0286   -3.6648    0.0000 C   0  0
   -8.0503   -3.8723    0.0000 O   0  0
   -9.4925   -2.2375    0.0000 C   0  0  2  0  0  0
  -10.9601   -1.9231    0.0000 C   0  0
  -11.4222   -0.4961    0.0000 O   0  0
   -8.4892   -1.1214    0.0000 N   0  0
   -8.9531    0.3059    0.0000 C   0  0
  -10.4205    0.6171    0.0000 O   0  0
   -7.9497    1.4220    0.0000 C   0  0  2  0  0  0
   -6.4809    1.1137    0.0000 C   0  0
   -5.4805    2.2289    0.0000 C   0  0
   -5.7978    3.6950    0.0000 C   0  0
   -4.5016    4.4499    0.0000 N   0  0
   -3.3839    3.4507    0.0000 C   0  0
   -1.8927    3.6131    0.0000 C   0  0
   -1.0065    2.4029    0.0000 C   0  0
   -1.6115    1.0303    0.0000 C   0  0
   -3.1027    0.8679    0.0000 C   0  0
   -3.9889    2.0781    0.0000 C   0  0
   -8.4137    2.8493    0.0000 N   0  0
   -7.4103    3.9654    0.0000 C   0  0
   -6.4321    3.7579    0.0000 O   0  0
   -7.8743    5.3927    0.0000 C   0  0  2  0  0  0
   -9.3418    5.7071    0.0000 C   0  0
   -9.8042    7.1349    0.0000 C   0  0
  -11.2227    7.5820    0.0000 C   0  0
  -11.2182    9.0820    0.0000 N   0  0
   -9.7902    9.5412    0.0000 C   0  0
   -8.9122    8.3250    0.0000 N   0  0
   -6.8709    6.5088    0.0000 N   0  0
   -7.3349    7.9361    0.0000 C   0  0
   -8.3131    8.1436    0.0000 O   0  0
   -6.3315    9.0522    0.0000 C   0  0  2  0  0  0
   -6.6561   10.5036    0.0000 C   0  0
   -5.3561   11.2520    0.0000 C   0  0
   -4.2427   10.2468    0.0000 C   0  0
   -2.7750   10.5568    0.0000 O   0  0
   -4.8545    8.8773    0.0000 N   0  0
   13.0680   -7.2820    0.0000 C   0  0
   13.0680   -8.7820    0.0000 C   0  0
   11.7687   -9.5316    0.0000 O   0  0
   14.3672   -9.5316    0.0000 O   0  0
   18.1679   -7.2820    0.0000 C   0  0
   18.1679   -8.7820    0.0000 C   0  0
   16.8687   -9.5316    0.0000 O   0  0
   19.4672   -9.5316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  1  6
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 40  1  0
 43 46  1  0
 38 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 51 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 61 62  2  3
 62 63  1  0
 63 64  2  3
 64 65  1  0
 65 66  2  3
 66 61  1  0
 66 58  1  0
 56 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  6
 71 72  1  0
 72 73  2  3
 73 74  1  0
 74 75  2  3
 75 76  1  0
 76 72  1  0
 70 77  1  0
 77 78  1  0
 78 79  2  0
 80 78  1  6
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 80  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20041

> <plate>
PLATE 011

> <well>
P5

> <supplier_cmpd_name>
Gonadorelin Acetate

> <ctcr_id>
12821

> <supplier_cmpd_id>
T5015

> <smiles>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.CC(=O)
O.CC(=O)O

> <pd_targets>
{GNRHR,GNRHR2,LHCGR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Glycohormone receptor","GnRH receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Gonadotrophin-releasing hormone receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","H
ormone ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-7AT6GVO7OA,UNII7AT6GVO7OA,7AT6GVO7OA,71447-49-9,71447499,"LHRH diacetate",C55H75N17O13.2C2H4O2,"Gonadorelin diacetate (JP17)","Luteinizing hormone-releasing hormone, diacetate (salt)","Luteinizi
ng hormonereleasing hormone, diacetate (salt)",AKOS030485979,K209,D03267,447G499,T5015,"Gonadorelin Acetate"}

> <pdid>
PD009874

> <targets>
{"5-¦Á reductase"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{56841073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6967    3.7417    0.0000 C   0  0
  -11.6946    5.2425    0.0000 C   0  0
  -12.9929    5.9956    0.0000 C   0  0
  -14.2932    5.2478    0.0000 O   0  0
  -12.9908    7.4964    0.0000 N   0  0
  -14.2890    8.2494    0.0000 C   0  0
  -14.2891    9.7495    0.0000 C   0  0
  -15.5881   10.4995    0.0000 C   0  0
  -16.8872    9.7495    0.0000 C   0  0
  -16.8872    8.2495    0.0000 C   0  0
  -15.5881    7.4995    0.0000 C   0  0
  -18.1868   10.4998    0.0000 C   0  0
  -18.3271   11.9805    0.0000 N   0  0
  -19.7948   12.2900    0.0000 C   0  0
  -20.5427   10.9898    0.0000 C   0  0
  -19.5373    9.8767    0.0000 N   0  0
    9.9531    4.4972    0.0000 Cl  0  0
    7.4531    4.4972    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20042

> <plate>
PLATE 011

> <well>
P6

> <supplier_cmpd_name>
GW 4869

> <ctcr_id>
12822

> <supplier_cmpd_id>
T3640

> <smiles>
C1NC(=NC1)c1ccc(cc1)NC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)C1=NCCN1.Cl.Cl

> <pd_targets>
{BLM,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GW4869,6823-69-4,6823694,"GW 4869","GW-4869 HCl","GW4869 HCl","6823-69-4 (HCl)","6823694 (HCl)","GW4869 dihydrochloride",GW69A,GW554869A,"Sphingomyelinase, Neutral, Inhibitor GW4869",AOB5095,EX-A1154
,EXA1154,MFCD06411564,CS-6865,CS6865,BS-17430,BS17430,HY-19363,HY19363,SR-01000946355,SR01000946355,SR-01000946355-1,SR010009463551,T3640}

> <pdid>
PD007736

> <targets>
{"neutral sphingomyelinase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{16078967}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
   -9.0963   -0.7622    0.0000 C   0  0
   -7.7955   -1.5107    0.0000 O   0  0
   -7.7924   -3.0115    0.0000 C   0  0  2  0  0  0
   -9.0915   -3.7617    0.0000 O   0  0
   -9.0915   -5.2617    0.0000 C   0  0  1  0  0  0
  -10.3905   -6.0117    0.0000 C   0  0
   -7.7924   -6.0116    0.0000 C   0  0  2  0  0  0
   -7.7924   -7.5116    0.0000 O   0  0
   -6.4934   -5.2616    0.0000 C   0  0  1  0  0  0
   -5.1943   -6.0116    0.0000 O   0  0
   -6.4934   -3.7616    0.0000 C   0  0  1  0  0  0
   -5.1944   -3.0116    0.0000 O   0  0
  -10.3984    1.4886    0.0000 O   0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -15.5933    1.4794    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0  2  0  0  0
   -9.0995    5.2387    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  1  0  0  0
   -6.5022    3.7419    0.0000 O   0  0
   -6.5045    5.2427    0.0000 C   0  0  2  0  0  0
   -7.8062    5.9882    0.0000 O   0  0
   -7.8114    7.4882    0.0000 C   0  0  1  0  0  0
   -9.1131    8.2337    0.0000 C   0  0
   -6.5151    8.2428    0.0000 C   0  0  2  0  0  0
   -6.5203    9.7428    0.0000 O   0  0
   -5.2134    7.4974    0.0000 C   0  0  1  0  0  0
   -3.9170    8.2519    0.0000 O   0  0
   -5.2081    5.9974    0.0000 C   0  0  1  0  0  0
   -3.9064    5.2520    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 18  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 29 41  1  0
 41 42  1  6
 41 43  1  0
 43 14  1  0
 43 44  1  1
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 45  1  0
 53 54  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20043

> <plate>
PLATE 011

> <well>
P7

> <supplier_cmpd_name>
Poliumoside

> <ctcr_id>
12823

> <supplier_cmpd_id>
T6S2384

> <smiles>
Oc1ccc(cc1O)/C=C/C(=O)O[C@@H]5[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O

> <pd_targets>
{PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{POLIUMOSIDE,CHEMBL499145,94079-81-9,94079819,MEGxp0_000660,MEGxp0000660,MEGxp0-000660,"MEGxp0 000660",ACon1_000683,ACon1000683,ACon1-000683,"ACon1 000683",BDBM50241873,s1074,ZINC95540730,AKOS03052702
4,MCULE-8439700388,MCULE8439700388,NCGC00169461-01,NCGC0016946101,Q-100959,Q100959,T6S2384,Poliumoside}

> <pdid>
PD012064

> <targets>
{Aldose reductase,Aldose Reductase}

> <classes>
{Endocrinology/Hormones,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10373017}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    5.8532    1.3040    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 N   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   14.1042    2.6113    0.0000 N   0  0
   14.9624    1.3966    0.0000 C   0  0
   14.4885   -0.0266    0.0000 O   0  0
   16.3897    1.8581    0.0000 N   0  0
   16.3915    3.3573    0.0000 C   0  0
   14.9655    3.8228    0.0000 C   0  0
   14.6557    5.2905    0.0000 C   0  0
   15.7718    6.2926    0.0000 C   0  0
   17.1977    5.8271    0.0000 C   0  0
   17.5076    4.3595    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  6 12  1  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20044

> <plate>
PLATE 011

> <well>
P8

> <supplier_cmpd_name>
FIPI

> <ctcr_id>
11513

> <supplier_cmpd_id>
T3580

> <smiles>
O=C(c1cc2c(ccc(F)c2)[nH]1)NCCN1CCC(n2c(=O)[nH]c3c2cccc3)CC1

> <pd_targets>
{PLD1,PLD2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phosphatidylcholine-specific phospholipase D"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PA"}

> <broad_targets>
{PLD1,PLD2}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{FIPI,939055-18-2,939055182,"FIPI free base","5-Fluoro-2-indolyl deschlorohalopemide","5Fluoro2indolyl deschlorohalopemide","compound 14 (PMID: 19136975)",CHEMBL398567,"939055-18-2 (free base)","93905
5182 (free base)","5-Fluoro-2-Indolyl des-Chlorohalopemide","5Fluoro2Indolyl desChlorohalopemide",C23H25ClFN5O2,GTPL8781,SCHEMBL10311363,DTXSID60587488,EX-A780,EXA780,S,T3580}

> <pdid>
PD012809

> <targets>
{PLD1,PLD2,Autophagy,Phospholipase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16739265}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  5  1  0
 17 18  2  0
 16 19  2  0
 19  8  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20045

> <plate>
PLATE 011

> <well>
P9

> <supplier_cmpd_name>
Alrestatin

> <ctcr_id>
2006

> <supplier_cmpd_id>
T5195

> <smiles>
OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23

> <pd_targets>
{HSD17B10,AKR1B1,KMT2A,MEN1,KDM4E,ALDH1A1,HPGD,CYP1A2,ALOX15,MAPT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Reader,Eraser,"Cytochrome P450",Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","Jumonji domain-containing","Cytochr
ome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Branched-chain amino acid catabolism",
"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Metab
olism of steroid hormones","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and po
stsynaptic events","Pregnenolone biosynthesis","Biosynthesis of D-series resolvins",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Aromatic amines can be N-hydroxyla
ted or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{51411-04-2,51411042,"(1,3-Dioxo-1H,3H-benzo(de)isoquinolin-2-yl)-acetic acid","(1,3Dioxo1H,3Hbenzo(de)isoquinolin2yl)acetic acid","2-(1,3-dioxobenzo(de)isoquinolin-2-yl)acetic acid","2(1,3dioxobenzo(
de)isoquinolin2yl)acetic acid",UNII-515DHK15LG,UNII515DHK15LG,"Alrestatin free acid","1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetic acid","1,3Dioxo1Hbenz(de)isoquinoline2(3H)acetic acid",Spectrum_001
449,Spectrum001449,Spectrum-001449,"Spectrum 001449",Toc,T5195,1502053,Alrestatin,ALRESTATIN}

> <pdid>
PD001404

> <targets>
{}

> <classes>
{"aldose reductase inhibitor"}

> <pubchem_cids>
{2120}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
   13.3702   -3.8115    0.0000 Br  0  0
   12.3997   -2.6677    0.0000 C   0  0
   10.9240   -2.9363    0.0000 C   0  0
    9.9535   -1.7926    0.0000 C   0  0
   10.4579   -0.3852    0.0000 C   0  0
   11.9345   -0.1116    0.0000 C   0  0
   12.9050   -1.2554    0.0000 C   0  0
    9.5758    0.8289    0.0000 C   0  0  1  0  0  0
   10.0393    2.2555    0.0000 C   0  0
    8.8258    3.1372    0.0000 N   0  0
    8.3635    4.5620    0.0000 C   0  0
    6.8635    4.5620    0.0000 C   0  0
    6.4000    3.1354    0.0000 S   0  0
    7.6123    2.2555    0.0000 C   0  0
    8.0758    0.8289    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 14 11  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  2  3
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20046

> <plate>
PLATE 011

> <well>
P10

> <supplier_cmpd_name>
(-)-p-Bromotetramisole Oxalate

> <ctcr_id>
12824

> <supplier_cmpd_id>
T6353

> <smiles>
OC(=O)C(O)=O.BrC1=CC=C(C=C1)[C@H]1CN2CCSC2=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{")PBROMOTETRAMISOLE OXALAT",62284-79-1,62284791,"(-)-p-Bromotetramisole oxalate","()pBromotetramisole oxalate","L-p-BROMOTETRAMISOLE OXALATE","LpBROMOTETRAMISOLE OXALATE","S(-)-p-Bromotetramisole oxa
late","S()pBromotetramisole oxalate","(S)-6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole oxalate","(S)6(4bromophenyl)2,3,5,6tetrahydroimidazo(2,1b)thiazole oxalate","L-(-)-p-Bromotetramiso
le oxalate","L()pBromotetramisole oxalate",(-)-,(),T6353,"(-)-p-Bromotetramisole Oxalate"}

> <pdid>

> <targets>
{"alkaline phosphatase"}

> <classes>
{Others}

> <pubchem_cids>
{2724023}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   18.1995   -1.4701    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4015   -2.9850    0.0000 C   0  0
    9.1028   -3.7372    0.0000 C   0  0
    9.1040   -5.2381    0.0000 C   0  0
    7.8053   -5.9903    0.0000 C   0  0
    7.8065   -7.4911    0.0000 C   0  0
    6.5078   -8.2434    0.0000 S   0  0
    6.5090   -9.7442    0.0000 C   0  0
    7.8102  -10.4905    0.0000 C   0  0
    7.8144  -11.9905    0.0000 C   0  0
    6.5175  -12.7442    0.0000 C   0  0
    5.2164  -11.9979    0.0000 C   0  0
    5.2121  -10.4979    0.0000 C   0  0
    3.9087   -9.7539    0.0000 C   0  0
    2.6128  -10.5095    0.0000 O   0  0
    3.9018   -8.2539    0.0000 O   0  0
   10.4038   -5.9866    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   16.8963    0.7772    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20047

> <plate>
PLATE 011

> <well>
P11

> <supplier_cmpd_name>
Salirasib

> <ctcr_id>
7609

> <supplier_cmpd_id>
T6163

> <smiles>
CC(=CCC\C(=C/CC\C(=C\CSc1ccccc1C(=O)O)\C)\C)C

> <pd_targets>
{NFKB1,ICMT,TSHR,NFO,CHRM1,PYK,MAPT,HIF1A,CYP3A4,POLB,TRPA1,GMNN,BLM,LMNA,RECQL,FTL,CYP2C9,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Transcription factor","Ion channel","Unclassified protein","Other nuclear protein",Transferase,"Family A G protein-coupled receptor",Hydrolase,"C
ytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel
","Cytochrome P450 family 2","Cytochrome P450 family 1","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Acetylcholine 
receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP3 family","Tr
ansient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Neuronal System","Cellular responses to external stimuli",Metabolism,"DNA Repair","Transport of small molecules","Cell Cycle","Vesicle-mediated transpor
t","Cytokine Signaling in Immune system","MAPK family signaling cascades","Infectious disease","Signaling by GPCR","Transmission across Chemical Synapses","Cellular responses to stress","Metabolism of
 lipids","Base Excision Repair","Ion channel transport",Mitotic,"DNA Double-Strand Break Repair","Membrane Trafficking","Biological oxidations","Metabolism of amino acids and derivatives","Signaling b
y Interleukins","MAPK1/MAPK3 signaling","Leishmania infection","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Stimuli-sensing channels","Mitotic G1 phase and G1/S transition","Homology Directed Repair","M Phase","trans-Golgi Ne
twork Vesicle Budding","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Interleukin-1 family signaling","RAF/MAP kinase cascade","Leishmania parasite growth and survi
val","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-deriv
ed SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","TRP channels","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","
Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Interleukin-1 signaling","RAS processing","Anti-inflammatory response favouring Le
ishmania parasite infection","Amine ligand-binding receptors","Post NMDA receptor activation events","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-
replicative complex","HDR through Homologous Recombination (HRR)","Mitotic Anaphase",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production",
"Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{T6163,nan,Salirasib,"Farnesyl Thiosalicylic Acid"}

> <pdid>
PD012732

> <targets>
{Autophagy,Ras}

> <classes>
{Autophagy,GPCR/G Protein}

> <pubchem_cids>
{92355512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    7.3465   -1.1444    0.0000 C   0  0
    6.0500   -0.3900    0.0000 C   0  0
    6.0500   -1.9300    0.0000 C   0  0
    4.6800   -2.7100    0.0000 C   0  0
    3.3100   -1.9300    0.0000 C   0  0
    1.9300   -2.7100    0.0000 C   0  0
    1.9277   -4.2100    0.0000 O   0  0
    0.5600   -1.9300    0.0000 O   0  0
    0.5600   -0.3900    0.0000 C   0  0
    1.9300    0.3800    0.0000 C   0  0
    3.3100   -0.3900    0.0000 C   0  0
    4.6800    0.3800    0.0000 C   0  0
    4.6600    2.0000    0.0000 C   0  0
    6.0200    2.8000    0.0000 C   0  0
    7.4100    2.0000    0.0000 C   0  0
    7.4400    0.4000    0.0000 C   0  0
    6.3000    0.2100    0.0000 C   0  0
    6.1281   -1.2801    0.0000 O   0  0
    5.2200    0.6600    0.0000 O   0  0
    8.2008   -0.2490    0.0000 O   0  0
    3.3077    1.1100    0.0000 C   0  0
   -0.7353    0.3679    0.0000 C   0  0
   -2.0936   -0.2372    0.0000 C   0  0
   -3.0842    0.8892    0.0000 O   0  0
   -2.3191    2.1793    0.0000 C   0  0
   -0.8556    1.8503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 13  1  0
 16 20  1  0
 11 21  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20048

> <plate>
PLATE 011

> <well>
P12

> <supplier_cmpd_name>
Columbin

> <ctcr_id>
12825

> <supplier_cmpd_id>
T4S0590

> <smiles>
CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Columbin,ISOCOLUMBIN,471-54-5,471545,546-97-4,546974,BCP33582,NSC16037,NSC-16037,"C.A.S. 471,545",FT-0775727,FT0775727,FT-0777643,FT0777643,T4S0590}

> <pdid>
PD063751

> <targets>
{PLA2,COX,Parasite}

> <classes>
{Metabolism,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{226036}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.6447  -10.0919    0.0000 C   0  0
    1.1765   -9.7848    0.0000 C   0  0
    0.7083   -8.3597    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7600   -9.1707    0.0000 C   0  0
   -1.2918  -10.5957    0.0000 C   0  0
    0.1764  -10.9028    0.0000 C   0  0
   -3.2283   -8.8637    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 O   0  0
    4.3452   -0.0183    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 12  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20049

> <plate>
PLATE 011

> <well>
P13

> <supplier_cmpd_name>
ML-098

> <ctcr_id>
12826

> <supplier_cmpd_id>
T4619

> <smiles>
CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C(=O)O

> <pd_targets>
{RAC1,RAB2A,CDC42}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle",Disease,"Nervous system development",Mitotic,"Infectious disease","Axon guidance","M Phase","Leishmania infection","Semaphorin interactions","Mitotic Prophase","P
arasite infection","Sema4D in semaphorin signaling","Golgi Cisternae Pericentriolar Stack Reorganization","Leishmania phagocytosis","Sema4D mediated inhibition of cell attachment and migration","FCGR3
A-mediated phagocytosis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L09,ML-098,ML098,878978-76-8,878978768,"1-(2-(2,5-dimethylphenoxy)ethyl)-1H-indole-3-carboxylic acid","1(2(2,5dimethylphenoxy)ethyl)1Hindole3carboxylic acid","1-(2-(2,5-dimethylphenoxy)ethyl)-3-indol
ecarboxylic acid","1(2(2,5dimethylphenoxy)ethyl)3indolecarboxylic acid",UNM-0000305818,UNM0000305818,"1-(2-(2,5-dimethylphenoxy)ethyl)indole-3-carboxylic Acid","1(2(2,5dimethylphenoxy)ethyl)indole3car
boxylic Acid",CID-7345532,CID7345532,MLS000689786,CH,T4619}

> <pdid>
PD016031

> <targets>
{Rab7}

> <classes>
{MAPK}

> <pubchem_cids>
{7345532}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.5993    0.0004    0.0000 F   0  0
    1.3000   -0.7500    0.0000 O   0  5
    7.6000    0.7500    0.0000 Na  0  3
    5.1000    0.7500    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  4   3  -1   5  -1   6   1   7   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20050

> <plate>
PLATE 011

> <well>
P14

> <supplier_cmpd_name>
Disodium monofluorophosphate

> <ctcr_id>
11702

> <supplier_cmpd_id>
T0745

> <smiles>
O=P([O-])(F)[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015960447,CCG-213673,CCG213673,DB09484,"SODIUM MONOFLUOROPHOSPHATE",10163-15-2,10163152,"Sodium fluorophosphate","Disodium monofluorophosphate","Disodium fluorophosphate","Phosphorofluoridic acid
, disodium salt","Sodium phosphorofluoridate",T0745}

> <pdid>
PD000145

> <targets>
{"phosphorylase phosphatase","alkaline phosphatase","pyruvate kinase"}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    0.2951   -8.3214    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7973  -10.9218    0.0000 O   0  0
    2.5495  -12.2205    0.0000 C   0  0
    1.8017  -13.5217    0.0000 C   0  0
    2.5535  -14.8197    0.0000 F   0  0
    0.3017  -13.5243    0.0000 F   0  0
    1.0537  -14.8219    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20051

> <plate>
PLATE 011

> <well>
P15

> <supplier_cmpd_name>
Lansoprazole

> <ctcr_id>
459

> <supplier_cmpd_id>
T0674

> <smiles>
Cc1c(C[S](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

> <pd_targets>
{AMPC,LMNA,GLA,ALDH1A1,FFP,CYP2D6,CYP3A4,CYP2C9,FASN,REP,RAB9A,TSHR,MAPT,CYP2C19,RORC,ALOX15,KDM4E,HIF1A,ALD,NPC1,PHOSPHO1,CYP1A2,CYP2C8,DDAH1,HSD17B10,PMP22,HPGD,GAA,ATP4A,ATP4B,ATP1A1,ATP1A2,ATP1A3,
ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,CHRM1,IDO2,IDO1,ENGASE,ABCB1,SARM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein",Hydrolase,Oxidoreductase,Transferase,"Cyt
ochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,Phosphatase,"Primary active transporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 1","P-type ATPase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 
2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 1A","Hydrogen pot
assium ATPase","Sodium potassium ATPase","Monoamine receptor","ABCB subfamily","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfam
ily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C8","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","2.3.1.-  Acyltransferases","Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid tur
nover","Chromatin modifying enzymes","SLC superfamily of solute carriers","L-Arginine turnover","3.2.1.- Glycosidases","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","P-type ATPase
s","CYP2 family: drug metabolising subset","CYP3 family","Viral protein targets","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","SL
C65 NPC-type cholesterol transporters","CYP1 family","Dimethylarginine dimethylaminohydrolases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","ABCB subfamily","P2C P-type ATPases","
Coronavirus (CoV) proteins",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Signal Transduction","Neuronal System","Gene expression (Transcription)","Cellular responses to external stimuli","Transport of small molecules","Developmental Biolog
y","Metabolism of proteins",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by Rho GTPases","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of nitric oxide: NOS3 activation and regulation","Metabolism of amino acids and derivatives","N
ervous system development","Diseases of metabolism","Signaling by GPCR","Post-translational protein modification","Abacavir transport and metabolism","Ion channel transport","M Phase","Sphingolipid me
tabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SARS-CoV Infections","Rho GTPase cycle","Leishmania infection
","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Cellular response to hypoxia","Plasma lipoprotein clearance","Phospholipid metabolism","eNOS activa
tion","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","GPCR ligand binding","Tryptophan catabolism","Aspar
agine N-linked glycosylation","Abacavir transmembrane transport","Ion transport by P-type ATPases","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Ethanol oxidation","Cytochrome P450 
- arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SARS-CoV-2 Infection","RHOBTB GTPase Cycle","Leishmania parasite growth and 
survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","LDL clearance","Glycerophospholipid biosynthesis","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Mitoti
c Anaphase",Xenobiotics,"Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","SARS-CoV-2 Genome Replication and Transcription","RHOBTB3 ATPase cycle","Anti-inflammatory response
 favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of PC","Biosynthesis of D
-series resolvins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Replication of t
he SARS-CoV-2 genome","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Toll-like Receptor Cascade
s","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ATP4A,ATP4B}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{lansoprazole,103577-45-3,103577453,Prevacid,Bamalite,Monolitum,Ogastro,Lansoprazol,Agopton,Limpidex,Lanzor,Opiren,"Prevacid SoluTab",Lanzopral,Takepron,Zoton,Lanproton,Lansopep,Lasoprol,Mesactol,Apra
zol,Blason,Ketian,Lancid,Lanston,Lanz,AG-1749,AG1749,Lansoprazolum,SAM001246544,1503926,Prestw-1072,S4099,CPD000058469,LANSOPRAZOLE,Lansoprazole,Dexlansoprazole}

> <pdid>
PD000804

> <targets>
{Others}

> <classes>
{Others,antiulcer}

> <pubchem_cids>
{3883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    4.3400    0.9300    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  1  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    0.9900    3.5700    0.0000 N   0  0
   -0.3600    3.1800    0.0000 C   0  0  2  0  0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -2.2500    1.7900    0.0000 O   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.0600   -0.7300    0.0000 C   0  0  1  0  0  0
   -2.5600   -2.1500    0.0000 C   0  0  1  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -0.4500   -6.6300    0.0000 C   0  0  1  0  0  0
    1.2900   -6.0600    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  1  0  0  0
    4.3000   -2.4200    0.0000 C   0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    6.8275   -2.1560    0.0000 O   0  0
    6.8805   -3.6551    0.0000 C   0  0
    5.6200    0.1000    0.0000 C   0  0  2  0  0  0
    6.9800    0.7100    0.0000 C   0  0  1  0  0  0
    8.2040   -0.1575    0.0000 O   0  0
    8.0654   -1.6511    0.0000 C   0  0
    7.0800    2.2400    0.0000 C   0  0
    5.8600    3.0600    0.0000 C   0  0  1  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    5.9693   -4.4504    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
   -0.7909   -8.0847    0.0000 C   0  0
   -2.2260   -8.5211    0.0000 C   0  0
   -0.5813   -0.4783    0.0000 C   0  0
   -4.5249    0.3786    0.0000 C   0  0
   -5.1867   -0.9684    0.0000 C   0  0
   -6.6841   -1.0698    0.0000 C   0  0  1  0  0  0
   -7.3474   -2.4152    0.0000 C   0  0
   -8.8442   -2.5135    0.0000 C   0  0  1  0  0  0
   -9.5051   -3.8610    0.0000 O   0  0
   -8.6698   -5.1069    0.0000 C   0  0
   -9.6777   -1.2664    0.0000 C   0  0  2  0  0  0
  -11.1745   -1.3646    0.0000 O   0  0
   -9.0144    0.0790    0.0000 C   0  0
   -7.5177    0.1773    0.0000 C   0  0
   -5.3606    1.6243    0.0000 C   0  0
   -1.4000    4.1800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
    1.3600    4.9600    0.0000 C   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29  1  1  1
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  6
 24 36  1  1
 22 37  1  0
 20 38  1  1
 38 39  1  0
 14 40  1  6
 13 41  1  1
 41 42  2  0
 43 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  0
 51 43  1  0
 41 52  1  0
  9 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20052

> <plate>
PLATE 011

> <well>
P16

> <supplier_cmpd_name>
Ascomycin

> <ctcr_id>
12827

> <supplier_cmpd_id>
T2481

> <smiles>
O1[C@@]2(O)C(=O)C(=O)N3[C@H](C(=O)O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](/C=C(/C[C@@H](C[C@H](OC)[C@@H]1[C@@H](OC)C[C@H]2C)C)\C)CC)C)/C(=C/[C@H]1C[C@@H](OC)[C@H](O)CC1)/C)CCCC3

> <pd_targets>
{FKBP1A,RORC,FKBP4,THRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Isomerase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nuclea
r hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidyl-prolyl cis/trans isomerases","Nuclear hormone receptors","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Metabolism of proteins","Diseases of signal transduction by growth factor receptors and second messengers","RNA Pol
ymerase II Transcription","Cellular responses to stress","Post-translational protein modification","Signaling by TGF-beta Receptor Complex in Cancer","Generic Transcription Pathway","Cellular response
 to heat stress",SUMOylation,"Loss of Function of TGFBR1 in Cancer","Transcriptional regulation by RUNX3","HSF1-dependent transactivation","SUMO E3 ligases SUMOylate target proteins","TGFBR1 LBD Mutan
ts in Cancer","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","SUMOylation of intracellular receptors"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{BRD-K99369265-001-01-4,BRDK99369265001014,ascomycin,Immunomycin,104987-12-4,104987124,FK520,"FR 900520","FK 520",UNII-AUF4U5NSJK,UNIIAUF4U5NSJK,C43H69NO12,AUF4U5NSJK,"L 683590",L-683590,L683590,CHEMB
L8597,CHEBI:29582,MFCD06198665,"Ascomycin (FK520)",FR-900520,FR900520,"Ascomycin from Streptomyces hygrosco",T2481,Ascomycin}

> <pdid>
PD012698

> <targets>
{"calcineurin phosphatase"}

> <classes>
{Others}

> <pubchem_cids>
{5282071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20053

> <plate>
PLATE 011

> <well>
P17

> <supplier_cmpd_name>
Tenatoprazole

> <ctcr_id>
4771

> <supplier_cmpd_id>
T6700

> <smiles>
COc1ccc2[nH]c(nc2n1)[S](=O)Cc3ncc(C)c(OC)c3C

> <pd_targets>
{REP,FFP,DDAH1,SARM1,ENGASE,IDO2}

> <pathway_gtopdb>
{Enzyme,Transferase,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","L-Arginine turnover","1.13.11.- Dioxygenases","Viral protein targets","Dimethylarginine dimethylaminohydrolases","Coronavirus (CoV) proteins"
}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Metabolism of proteins","Infectious disease","Metabolism of nitric oxide: NOS3 activation and regulation","Innate Immune System","Post-translational protein modifi
cation","Metabolism of amino acids and derivatives","SARS-CoV Infections","eNOS activation","Toll-like Receptor Cascades","Asparagine N-linked glycosylation","Tryptophan catabolism","SARS-CoV-2 Infect
ion","Toll Like Receptor 4 (TLR4) Cascade","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","SARS-CoV-2 Genome Replication and Transcription","MyD88-independent TLR4 cascade","Replication
 of the SARS-CoV-2 genome","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IDO1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{113712-98-4,113712984,Ulsacare,Protop,TU-199,TU199,"TU 199",C16H18N4O3S,NCGC00167521-01,NCGC0016752101,DSSTox_CID_26687,DSSToxCID26687,DSSTox-CID-26687,"DSSTox CID 26687",DSSTox_RID_81821,DSSToxRID81
821,DSSTox-RID-81821,"DSSTox RID 81821",DSSTox_GSID_46687,DSSToxGSID46687,DSSTox-GSID-46687,"DSSTox GSID 46687",CAS-113712-98-4,CAS113712984,"Tenatoprazole (INN)",Benatoprazole,"Tenatoprazole (JAN/INN
)",SCHEMBL323288,sTU-1,sTU1,T6700,S4212,Prestw-1351,Tenatoprazole}

> <pdid>
PD001673

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{636411}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.1113    7.7145    0.0000 O   0  0
    3.5780    8.0287    0.0000 C   0  0
    4.0388    9.4562    0.0000 O   0  0
    4.5847    6.9156    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -3.8942    9.7525    0.0000 F   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 18 31  1  0
 31 32  2  0
 32 15  1  0
  8 33  2  0
 33  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20054

> <plate>
PLATE 011

> <well>
P18

> <supplier_cmpd_name>
SPI 112

> <ctcr_id>
12828

> <supplier_cmpd_id>
T4340

> <smiles>
O=C(O)c1cccc(N/N=C/2\C(=O)Nc3c2cc(S(=O)(=O)NCc2ccc(F)cc2)cc3)c1

> <pd_targets>
{PTPN11,PTPN6,PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Innate Immune System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Toll-like Receptor Cascades","Interferon Signaling","
Generic Transcription Pathway","Toll Like Receptor 4 (TLR4) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by MECP2","MyD88-independent TLR4 cascade","Regulation of IFNA signal
ing","MECP2 regulates neuronal receptors and channels","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPI-112,SPI112,1051387-90-6,1051387906,"SPI 112",CHEMBL502013,"Oxindole scaffold, 10m",SCHEMBL565841,BDBM24548,BCP32787,"SPI-112; SPI 112","SPI112; SPI 112",BDBM50202437,HY-101964,HY101964,CS-0022245
,CS0022245,T4340}

> <pdid>
PD086864

> <targets>
{SHP-2}

> <classes>
{Others}

> <pubchem_cids>
{135924028}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    7.2951   -7.9602    0.0000 Na  0  3
    2.5579  -17.4197    0.0000 C   0  0
    1.8061  -16.1217    0.0000 O   0  0
    2.5539  -14.8204    0.0000 C   0  0
    1.8016  -13.5217    0.0000 C   0  0
    2.5494  -12.2205    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2951   -8.3214    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  2  0
 12 25  2  0
 25  8  1  0
 25 26  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20055

> <plate>
PLATE 011

> <well>
P19

> <supplier_cmpd_name>
Rebeprazole sodium

> <ctcr_id>
2661

> <supplier_cmpd_id>
T1651

> <smiles>
[Na+].COCCCOc1ccnc(C[S](=O)c2[n-]c3ccccc3n2)c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RABEPRAZOLE SODIUM",117976-90-6,117976906,"Rebeprazole sodium",Pariet,Aciphex,"Rabeprazole sodium salt","Rabeprazole (sodium)","Aciphex Sprinkle",LY-307640,LY307640,CHEBI:8769,"LY307640 sodium",C18H
20N3NaO3S,"Sodium rabeprazole",DSSTox_CID_24205,DSSToxCID24205,DSSTox-CID-24205,"DSSTox CID 24205",DSSTox,T1651,1505943}

> <pdid>

> <targets>
{}

> <classes>
{"gastric acid secretion inhibitor"}

> <pubchem_cids>
{14720269}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.6317   -2.2458    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3111    2.9223    0.0000 C   0  0
    4.1491    4.4135    0.0000 C   0  0
    2.6808    4.7202    0.0000 C   0  0
    1.9353    3.4185    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.1114   -3.1971    0.0000 C   0  0
   -5.4796   -2.5822    0.0000 C   0  0
   -5.3176   -1.0910    0.0000 C   0  0
   -3.8493   -0.7842    0.0000 S   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20056

> <plate>
PLATE 011

> <well>
P20

> <supplier_cmpd_name>
CCT007093

> <ctcr_id>
12829

> <supplier_cmpd_id>
T1927

> <smiles>
C1(=O)/C(=C/c2cccs2)/CC/C/1=C\c1cccs1

> <pd_targets>
{SKA,SKN-1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CCT007093,176957-55-4,176957554,"(2E,5E)-2,5-bis(thiophen-2-ylmethylene)cyclopentanone","(2E,5E)2,5bis(thiophen2ylmethylene)cyclopentanone",MFCD00121546,"(2E,5E)-2,5-bis(thiophen-2-ylmethylidene)cycl
opentan-1-one","(2E,5E)2,5bis(thiophen2ylmethylidene)cyclopentan1one","(2E,5E)-2,5-Bis(2-thienylmethylene)-cyclopentanone","(2E,5E)2,5Bis(2thienylmethylene)cyclopentanone",(2E,5E)-2,5E)2,5-Bis(2-thien
ylmethylene)-cyc,5Bis(2thienylmethylene)cyc,T1927}

> <pdid>
PD000190

> <targets>
{PPM1D,Apoptosis,Autophagy,Phosphatase}

> <classes>
{Others,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2314623}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8532    1.3040    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1041    2.6062    0.0000 C   0  0
    9.6041    2.6062    0.0000 C   0  0
   10.3541    1.3072    0.0000 C   0  0
    9.6042    0.0082    0.0000 C   0  0
    8.1042    0.0081    0.0000 N   0  0
   10.3571    3.9045    0.0000 O   0  0
   11.8579    3.9024    0.0000 C   0  0
   12.6110    5.2006    0.0000 C   0  0
   14.1118    5.1986    0.0000 C   0  0
   14.8648    6.4968    0.0000 O   0  0
   16.3648    6.4948    0.0000 C   0  0
    7.3541    3.9052    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20057

> <plate>
PLATE 011

> <well>
P21

> <supplier_cmpd_name>
Rabeprazole Related Compound E

> <ctcr_id>
11105

> <supplier_cmpd_id>
T1734

> <smiles>
c1(nc2c([nH]1)cccc2)SCc1c(c(ccn1)OCCCOC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{117977-21-6,117977216,"Rabeprazole thioether","Rabeprazole Sulfide","Rabeprazole Related CoMpound E",UNII-304S7E320P,UNII304S7E320P,2-(((4-(3-Methoxypropoxy)-3-methyl-2-pyridyl)methyl)thio)benzimidaz
ole,2(((4(3Methoxypropoxy)3methyl2pyridyl)methyl)thio)benzimidazole,2-((4-(3-Methoxypropoxy)-3-methylpyridine-2-y,2((4(3Methoxypropoxy)3methylpyridine2y,T1734,"Rabeprazole Related Compound E"}

> <pdid>
PD055906

> <targets>
{Proton pump,Bacterial,Proton Pump}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{9949996}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
    1.3104    6.7221    0.0000 C   0  0
   -1.3222    6.7181    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.5933   -6.0050    0.0000 Cl  0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 Cl  0  0
    5.0987    0.3536    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12  5  1  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20058

> <plate>
PLATE 011

> <well>
P22

> <supplier_cmpd_name>
SHP099 hydrochloride

> <ctcr_id>
11484

> <supplier_cmpd_id>
T3544

> <smiles>
Nc1nc(N2CCC(C)(N)CC2)cnc1c1cccc(Cl)c1Cl.Cl

> <pd_targets>
{PTPN11}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/
IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{PTPN11}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{"SHP099 hydrochloride",1801747-11-4,1801747114,"SHP099 (hydrochloride)","SHP099 HCl","1801747-11-4 (HCl)","1801747114 (HCl)","SHP-099 hydrochloride",BCP18365,EX-A2413,EXA2413,AKOS030632792,CCG-268507
,CCG268507,CS-5685,CS5685,HY-100388A,HY100388A,AK547569,AS-74543,AS74543,DB-107840,DB107840,F10183,2200214-93-1,2200214931,T3544}

> <pdid>
PD053838

> <targets>
{SHP-2}

> <classes>
{Others}

> <pubchem_cids>
{121241170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20059

> <plate>
PLATE 012

> <well>
A3

> <supplier_cmpd_name>
PTP Inhibitor I

> <ctcr_id>
6336

> <supplier_cmpd_id>
T7084

> <smiles>
Oc1ccc(cc1)C(=O)CBr

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TP,2-BROMO-4'-HYDROXYACETOPHENONE,2BROMO4'HYDROXYACETOPHENONE,2491-38-5,2491385,2-bromo-1-(4-hydroxyphenyl)ethanone,2bromo1(4hydroxyphenyl)ethanone,"4-Hydroxyphenacyl bromide","4Hydroxyphenacyl bromi
de","Ethanone, 2-bromo-1-(4-hydroxyphenyl)-","Ethanone, 2bromo1(4hydroxyphenyl)",2-Bromo-1-(4-hydroxyphenyl)ethan-1-one,2Bromo1(4hydroxyphenyl)ethan1one,"Busan 90",UNII-6H0QU4I6BA,UNII6H0QU4I6BA,alpha
-Bromo-4-hydroxyacetophenone,alphaBromo4hydroxyacetophenone,6H0,T7084,SY-PTP-1,"PTP Inhibitor I",PTP-1}

> <pdid>
PD044329

> <targets>
{PTP,SHP-2,PTP1B}

> <classes>
{}

> <pubchem_cids>
{4964}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.1919    1.5058    0.0000 C   0  0
    6.4933    0.7599    0.0000 C   0  0
    6.4883    2.2599    0.0000 C   0  0
    7.7897    1.5144    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0007   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   12.9903    1.5227    0.0000 C   0  0
   11.6938    0.7682    0.0000 C   0  0
   12.9820    3.0235    0.0000 O   0  0
   11.6793    3.7671    0.0000 C   0  0
   15.5906    1.5294    0.0000 O   0  0
   16.8912    0.7821    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 N   0  0
    2.5912    1.5016    0.0000 C   0  0
    1.2898    2.2475    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20060

> <plate>
PLATE 012

> <well>
A4

> <supplier_cmpd_name>
A 740003

> <ctcr_id>
12830

> <supplier_cmpd_id>
T3690

> <smiles>
CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N/C#N)/Nc1cccc2c1cccn2

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{P2RX7}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{A-740003,A740003,861393-28-4,861393284,"A 740003",GTPL4119,BCP06995,Q27074079,T3690}

> <pdid>
PD012233

> <targets>
{"P2X7 (Human)","rat P2X7 receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72812793}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 85 85  0  0  0  0            999 V2000
   -1.6658    1.2332    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    4.0786   -4.2424    0.0000 C   0  0
    5.0400   -5.3937    0.0000 O   0  0
    4.5956   -2.8335    0.0000 C   0  0
    3.9547   -2.0659    0.0000 C   0  0
    6.0742   -2.5759    0.0000 C   0  0
    7.0373   -3.7269    0.0000 C   0  0
    8.5158   -3.4693    0.0000 C   0  0
    9.1575   -4.2363    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0
    6.1671   -4.8523    0.0000 C   0  0
    7.1516   -5.0273    0.0000 C   0  0
    5.8267   -3.9120    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -8.2500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -5.0000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1031   -8.2508    0.0000 C   0  0
   10.4039   -8.9994    0.0000 C   0  0
   10.4070  -10.4994    0.0000 C   0  0
   11.2691   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -5.0000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0
   14.3013   -6.7478    0.0000 C   0  0
   15.6000   -5.9955    0.0000 C   0  0
   16.9005   -6.7428    0.0000 C   0  0
   15.5982   -4.9955    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.1659   -4.2501    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0
   14.2982    5.2531    0.0000 C   0  0
   14.2961    6.7539    0.0000 C   0  0
   15.5935    7.5066    0.0000 C   0  0
   12.9957    7.5016    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    6.4946    2.2453    0.0000 C   0  0
    6.4916    0.7453    0.0000 C   0  0
    7.3619    2.7432    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.0969    6.7508    0.0000 C   0  0
    7.7968    7.4990    0.0000 C   0  0
   10.3946    7.5031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  0
 83 84  1  0
 83 85  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20061

> <plate>
PLATE 012

> <well>
A5

> <supplier_cmpd_name>
Cyclosporin A

> <ctcr_id>
3810

> <supplier_cmpd_id>
T0945

> <smiles>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <pd_targets>
{ABCB1,ABCC2,NPSR1,ABCB11,NFO,APEX1,BLM,FTL,LMNA,NS1,POLB,GMNN,MAPT,PMP22,KMT2A,MEN1,PPIA,SLCO1B3,MTOR,SLCO1B1,FKBP1B,FPR1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,CYP2C19,PPID,FKBP4,PPP3CA,PPIB,ATP2A1,UGT
1A1,PPP3CC,REP,IL2,ABCB1B,ABCC1,CYP2C9,SLC10A1,ABCG2,UGT1A4,CACNA1C,TACR2,SLCO2B1,ABCC3,POL,ABCB1A,SLC10A2,PIK3CG,CAMLG,PPP3R2,PPIF}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Secreted protein","Ion channel","Primary active transporter","F
amily A G protein-coupled receptor",Hydrolase,Protease,Reader,Isomerase,"Electrochemical transporter",Kinase,"Cytochrome P450",Phosphatase,Transferase,"Voltage-gated ion channel","ATP-binding cassette
","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","
P-type ATPase","Voltage-gated calcium channel","ABCB subfamily","ABCC subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting p
olypeptides","Atypical protein kinase group","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Serine/threonine protein phosphatase","Calcium ATPase","SLC1
0 family of sodium-bile acid co-transporters","ABCG subfamily","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Neurokinin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","Ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","SLC superfamily o
f solute carriers","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","Voltage-gated ion channels","ABCB subfamily","ABCC subfamily
","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides",Atypical,"Formylpeptide receptors","CYP3 family","CYP2 family: drug metabolising subset","P2A P-type ATPases: Ca<su
p>2+</sup>-ATPases","Viral protein targets","SLC10 family of sodium-bile acid co-transporters","ABCG subfamily","Voltage-gated calcium channels","Tachykinin receptors","Lipid modifying kinases","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Vesicle-mediated transport","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Muscle contraction","Signal Transduction","Cellu
lar responses to external stimuli","Extracellular matrix organization",Hemostasis,"Transport of small molecules","Protein localization","Abacavir transport and metabolism","Disorders of transmembrane 
transporters","Infectious disease","Metabolism of lipids","Base Excision Repair","DNA Double-Strand Break Repair","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Nervous system
 development","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Sig
naling by Nuclear Receptors","Cellular responses to stress","Collagen formation","Platelet homeostasis","Diseases of metabolism","SLC-mediated transmembrane transport","Insertion of tail-anchored prot
eins into the endoplasmic reticulum membrane","Abacavir transmembrane transport","ABC transporter disorders","Leishmania infection","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Ho
mology Directed Repair","trans-Golgi Network Vesicle Budding","M Phase","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","HIV Infection","Generic Transcription Pathway","Ion homeostasis","GPCR ligand binding","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ESR-mediated signaling","Cellular response to heat stress","GPCR downstream signalling","Collagen biosynthesis and 
modifying enzymes","Platelet calcium homeostasis","Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Fatty acid metabolism","Axon guidance","Transport of vitamins",nucleoside
s,"and related molecules","Phospholipid metabolism","Defective ABCC2 causes DJS","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","G1/S Transi
tion","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Loss of Function of TGFBR1 in Cancer","Biosyn
thesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","HSF1-dependent transactivation","G alpha (i) signalling events","Reduction of cytosolic Ca++ levels","Defective UGT1A1 cause
s hyperbilirubinemia","SARS-CoV-2 Infection","Transcriptional regulation by RUNX1","Arachidonic acid metabolism","Defective UGT1A4 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","T
ransport of organic anions","PI Metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repai
r","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","Recycling of bile
 acids and salts","Regulation of TP53 Activity","Peptide ligand-binding receptors","TGFBR1 LBD Mutants in Cancer","Biosynthesis of maresins",Xenobiotics,"Attenuation phase","Opioid Signalling","SARS-C
oV-2 Genome Replication and Transcription","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Synthesis of Leukotrienes (LT) and Eoxins (EX)","NCAM1 interactions","Synthesi
s of PIPs at the plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Homologous DNA Pairing and Strand Ex
change","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Reverse Transcription of HIV RNA","Regulation of TP53 Expression and Degradation","Formyl peptide receptors bind f
ormyl peptides and many other ligands","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","DARPP-32 events","Replication of the SARS-CoV-2 genome","Tachykinin receptors bind tachykinins","Presynap
tic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Regulation of TP53 Degradation"}

> <broad_targets>
{ABCB11,CAMLG,FPR1,PPIA,PPIF,PPP3CA,PPP3R2,SLC10A1,SLCO1B1,SLCO1B3}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{"cyclosporin A",cyclosporine,"Cyclosporine A",Cyclosporin,59865-13-3,59865133,"Antibiotic S 7481F1","Ciclosporin A",SR-01000075490,SR01000075490,NSC290193,NSC-290193,"Sandimmune (TN)","Restasis (TN)"
,83602-39-5,83602395,"Gengraf (TN)","Cyclosporin A, Tolypocladium inflatum",1101,1502202,"Cyclosporin A",CYCLOSPORINE}

> <pdid>
PD001363

> <targets>
{}

> <classes>
{immunosuppressant}

> <pubchem_cids>
{5280754}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 N   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.7884    1.5180    0.0000 N   0  0
   -6.4971   -0.7365    0.0000 N   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 N   0  0
    0.0000    3.0000    0.0000 I   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
  3 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20062

> <plate>
PLATE 012

> <well>
A6

> <supplier_cmpd_name>
AF 353

> <ctcr_id>
12831

> <supplier_cmpd_id>
T2087

> <smiles>
c1c(c(cc(c1C(C)C)Oc1c[nH]c(=N)[nH]c1=N)I)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{865305-30-2,865305302,AF-353,AF353,"AF 353","2,4-Pyrimidinediamine, 5-(5-iodo-4-methoxy-2-(1-methylethyl)phenoxy)-","2,4Pyrimidinediamine, 5(5iodo4methoxy2(1methylethyl)phenoxy)","5-(5-iodo-4-methoxy
-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine","5(5iodo4methoxy2propan2ylphenoxy)pyrimidine2,4diamine","5-(5-IODO-2-ISOPROPYL-4-METHOXYPHENOXY)PYRIMIDINE-2,4-DIAMINE","5(5IODO2ISOPROPYL4METHOXYPHENOXY)
PYRIMIDINE2,4DIAMINE",CHEMBL5263,T2087}

> <pdid>

> <targets>
{P2X3,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{15953802}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 85 85  0  0  1  0            999 V2000
   -2.2436    0.5438    0.0000 C   0  0
   -1.4900   -0.7531    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    4.0784   -4.2414    0.0000 C   0  0  2  0  0  0
    4.7199   -5.0085    0.0000 O   0  0
    4.5945   -2.8321    0.0000 C   0  0  2  0  0  0
    3.6322   -1.6814    0.0000 C   0  0
    6.0728   -2.5734    0.0000 C   0  0
    7.0367   -3.7238    0.0000 C   0  0
    8.5151   -3.4652    0.0000 C   0  0
    9.4785   -4.6149    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0
    5.7162   -4.5907    0.0000 C   0  0
    7.1938   -4.3324    0.0000 C   0  0
    5.0748   -3.8236    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -8.2500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -4.5000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1031   -8.2508    0.0000 C   0  0
   10.4039   -8.9994    0.0000 C   0  0
   10.4070  -10.4994    0.0000 C   0  0
   11.2691   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -4.5000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0
   14.3013   -6.7478    0.0000 C   0  0
   15.6000   -5.9955    0.0000 C   0  0
   16.9005   -6.7428    0.0000 C   0  0
   15.5982   -4.9955    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.1659   -4.2501    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0
   14.2982    5.2531    0.0000 C   0  0
   14.2961    6.7539    0.0000 C   0  0
   15.5935    7.5066    0.0000 C   0  0
   12.9957    7.5016    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    6.4946    2.2453    0.0000 C   0  0
    6.4916    0.7453    0.0000 C   0  0
    7.3619    2.7432    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.0969    6.7508    0.0000 C   0  0
    7.7968    7.4990    0.0000 C   0  0
   10.3946    7.5031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  0
 83 84  1  0
 83 85  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20063

> <plate>
PLATE 012

> <well>
A7

> <supplier_cmpd_name>
Cyclosporine

> <ctcr_id>
7470

> <supplier_cmpd_id>
T6459

> <smiles>
CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <pd_targets>
{ABCB1,ABCC2,NPSR1,ABCB11,NFO,APEX1,BLM,FTL,LMNA,NS1,POLB,GMNN,MAPT,PMP22,KMT2A,MEN1,PPIA,SLCO1B3,MTOR,SLCO1B1,FKBP1B,FPR1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,CYP2C19,PPID,FKBP4,PPP3CA,PPIB,ATP2A1,UGT
1A1,PPP3CC,REP,IL2,ABCB1B,ABCC1,CYP2C9,SLC10A1,ABCG2,UGT1A4,CACNA1C,TACR2,SLCO2B1,ABCC3,POL,ABCB1A,SLC10A2,PIK3CG,CAMLG,PPP3R2,PPIF}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Secreted protein","Ion channel","Primary active transporter","F
amily A G protein-coupled receptor",Hydrolase,Protease,Reader,Isomerase,"Electrochemical transporter",Kinase,"Cytochrome P450",Phosphatase,Transferase,"Voltage-gated ion channel","ATP-binding cassette
","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","
P-type ATPase","Voltage-gated calcium channel","ABCB subfamily","ABCC subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting p
olypeptides","Atypical protein kinase group","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Serine/threonine protein phosphatase","Calcium ATPase","SLC1
0 family of sodium-bile acid co-transporters","ABCG subfamily","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Neurokinin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","Ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","SLC superfamily o
f solute carriers","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","Voltage-gated ion channels","ABCB subfamily","ABCC subfamily
","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides",Atypical,"Formylpeptide receptors","CYP3 family","CYP2 family: drug metabolising subset","P2A P-type ATPases: Ca<su
p>2+</sup>-ATPases","Viral protein targets","SLC10 family of sodium-bile acid co-transporters","ABCG subfamily","Voltage-gated calcium channels","Tachykinin receptors","Lipid modifying kinases","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Vesicle-mediated transport","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Muscle contraction","Signal Transduction","Cellu
lar responses to external stimuli","Extracellular matrix organization",Hemostasis,"Transport of small molecules","Protein localization","Abacavir transport and metabolism","Disorders of transmembrane 
transporters","Infectious disease","Metabolism of lipids","Base Excision Repair","DNA Double-Strand Break Repair","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Nervous system
 development","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Sig
naling by Nuclear Receptors","Cellular responses to stress","Collagen formation","Platelet homeostasis","Diseases of metabolism","SLC-mediated transmembrane transport","Insertion of tail-anchored prot
eins into the endoplasmic reticulum membrane","Abacavir transmembrane transport","ABC transporter disorders","Leishmania infection","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Ho
mology Directed Repair","trans-Golgi Network Vesicle Budding","M Phase","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","HIV Infection","Generic Transcription Pathway","Ion homeostasis","GPCR ligand binding","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ESR-mediated signaling","Cellular response to heat stress","GPCR downstream signalling","Collagen biosynthesis and 
modifying enzymes","Platelet calcium homeostasis","Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Fatty acid metabolism","Axon guidance","Transport of vitamins",nucleoside
s,"and related molecules","Phospholipid metabolism","Defective ABCC2 causes DJS","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","G1/S Transi
tion","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Loss of Function of TGFBR1 in Cancer","Biosyn
thesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","HSF1-dependent transactivation","G alpha (i) signalling events","Reduction of cytosolic Ca++ levels","Defective UGT1A1 cause
s hyperbilirubinemia","SARS-CoV-2 Infection","Transcriptional regulation by RUNX1","Arachidonic acid metabolism","Defective UGT1A4 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","T
ransport of organic anions","PI Metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repai
r","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","Recycling of bile
 acids and salts","Regulation of TP53 Activity","Peptide ligand-binding receptors","TGFBR1 LBD Mutants in Cancer","Biosynthesis of maresins",Xenobiotics,"Attenuation phase","Opioid Signalling","SARS-C
oV-2 Genome Replication and Transcription","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Synthesis of Leukotrienes (LT) and Eoxins (EX)","NCAM1 interactions","Synthesi
s of PIPs at the plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Homologous DNA Pairing and Strand Ex
change","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Reverse Transcription of HIV RNA","Regulation of TP53 Expression and Degradation","Formyl peptide receptors bind f
ormyl peptides and many other ligands","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","DARPP-32 events","Replication of the SARS-CoV-2 genome","Tachykinin receptors bind tachykinins","Presynap
tic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Regulation of TP53 Degradation"}

> <broad_targets>
{ABCB11,CAMLG,FPR1,PPIA,PPIF,PPP3CA,PPP3R2,SLC10A1,SLCO1B1,SLCO1B3}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{cyclosporine,Restasis,79217-60-0,79217600,Cyclosporin,"Cyclosporine (Neoral)",SangCyA,Atopica,SCHEMBL4331439,SCHEMBL4454089,AOB5973,s1514,CCG-270653,CCG270653,AS-15704,AS15704,SW219558-1,SW2195581,AB
01566822_01,AB0156682201,AB01566822-01,"AB01566822 01","59865-13-3; C62H111N11O12","59865133; C62H111N11O12",S1514,Cyclosporine}

> <pdid>
PD001363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6435893}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 N   0  0
    2.6351    3.3939    0.0000 C   0  0
    3.7552    4.3929    0.0000 C   0  0
    5.1806    3.9257    0.0000 C   0  0
    6.2979    4.9265    0.0000 N   0  0
    5.9899    6.3945    0.0000 C   0  0
    4.5645    6.8618    0.0000 C   0  0
    3.4472    5.8610    0.0000 C   0  0
    8.7979    2.6807    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20064

> <plate>
PLATE 012

> <well>
A8

> <supplier_cmpd_name>
A-438079 hydrochloride

> <ctcr_id>
12832

> <supplier_cmpd_id>
T2673

> <smiles>
c1cc(c(c(c1)Cl)Cl)c1nnnn1Cc1cnccc1.Cl

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{P2RX7}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"438079 HYDROCHLORID","A 438079 hydrochloride",899431-18-6,899431186,"A 438079 (hydrochloride)",899507-36-9,899507369,"A-438079 HCl","A438079 HCl","3-((5-(2,3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL)METHYL)
PYRIDINE HYDROCHLORIDE","3((5(2,3DICHLOROPHENYL)1HTETRAZOL1YL)METHYL)PYRIDINE HYDROCHLORIDE",3-((5-(2,3((5(2,3-dichlorophenyl)tetrazol-1-yl)methyl)pyridine;hydroc,3dichlorophenyl)tetrazol1yl)methyl)py
ridine;hydroc,T2673,"A-438079 hydrochloride"}

> <pdid>
PD012570

> <targets>
{P2X7}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11688742}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
   12.7937   -2.2555    0.0000 Cl  0  0
   10.2937   -2.2555    0.0000 Cl  0  0
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1863   -6.0093    0.0000 C   0  0
    5.1835   -7.5093    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 C   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20065

> <plate>
PLATE 012

> <well>
A9

> <supplier_cmpd_name>
LMPTP INHIBITOR 1 hydrochloride (1908414-82-3(free base))

> <ctcr_id>
12833

> <supplier_cmpd_id>
T4491

> <smiles>
Cl.Cl.CCN(CC)C(=O)c1ccc(cc1)c3nc2ccccc2c(c3)NCCCN4CCCCC4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{31013546,"LMPTP Inhibitor 1 dihydrochloride","LMPTP INHIBITOR 1 (dihydrochloride)",2310135-46-5,2310135465,LMPTP2HCL,"LMPTP Inhibitor 1 2HCl",BCP30155,HY-111489B,HY111489B,BS-18131,BS18131,AK00780584
,CS-0045260,CS0045260,T4491,"LMPTP INHIBITOR 1 hydrochloride (1908414-82-3(free base))"}

> <pdid>
PD094275

> <targets>
{LMPTP-A}

> <classes>
{Others}

> <pubchem_cids>
{134691744}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 26  0  0  1  0            999 V2000
   13.9458   -4.8544    0.0000 O   0  0
   11.4458   -4.8544    0.0000 Na  0  3
    8.9458   -4.8544    0.0000 Na  0  3
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2445   -9.8362    0.0000 P   0  0
    5.7358   -9.9980    0.0000 O   0  0
    4.8503  -11.2085    0.0000 O   0  5
    3.3592  -11.0471    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  8 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
M  CHG  4   2   1   3   1  14  -1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20066

> <plate>
PLATE 012

> <well>
A10

> <supplier_cmpd_name>
UDP disodium salt

> <ctcr_id>
12834

> <supplier_cmpd_id>
T4706

> <smiles>
O.[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Uridine 5'-diphosphate disodium salt hydrate","Uridine 5'diphosphate disodium salt hydrate","Uridine-5'-diphosphate disodium salt hydrate","Uridine5'diphosphate disodium salt hydrate",27821-45-0,278
21450,AS-14062,AS14062,J90013,"Uridine 5'-diphosphate disodium salt hydrate, >=96.0 (HPLC)","Uridine 5'diphosphate disodium salt hydrate, >=96.0 (HPLC)",T4706,"UDP disodium salt"}

> <pdid>

> <targets>
{P2Y6,P2Y14}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16218790}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 50  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0972    3.7453    0.0000 N   0  0
   -9.0948    5.2461    0.0000 C   0  0
   -7.7943    5.9952    0.0000 C   0  0
   -7.7896    7.4952    0.0000 C   0  0
   -6.4883    8.2413    0.0000 C   0  0
   -5.1915    7.4873    0.0000 C   0  0
   -5.1961    5.9873    0.0000 C   0  0
   -6.4974    5.2413    0.0000 C   0  0
   -3.8880    8.2311    0.0000 N   0  0
   -2.5916    7.4749    0.0000 C   0  0
   -1.2880    8.2187    0.0000 C   0  0
   -1.2808    9.7187    0.0000 O   0  0
    0.0084    7.4625    0.0000 O   0  0
    1.3112    8.2059    0.0000 C   0  0
   -3.8777    9.7319    0.0000 S   0  0
   -2.5740   10.4738    0.0000 O   0  0
   -3.8682   11.2319    0.0000 O   0  0
   -5.1718   10.4904    0.0000 C   0  0
  -10.3977    2.9962    0.0000 S   0  0
  -11.6979    2.2481    0.0000 O   0  0
  -11.6958    3.7479    0.0000 O   0  0
  -10.4002    1.4954    0.0000 C   0  0
  -11.7007    0.7463    0.0000 C   0  0
  -11.7053   -0.7538    0.0000 C   0  0
  -13.0067   -1.4998    0.0000 C   0  0
  -14.3034   -0.7459    0.0000 C   0  0
  -14.2988    0.7541    0.0000 C   0  0
  -12.9975    1.5002    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -5.2048   -1.5099    0.0000 O   0  0
   -7.8033   -1.5062    0.0000 O   0  0
   -7.8064   -3.0062    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 16 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 11 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20067

> <plate>
PLATE 012

> <well>
A11

> <supplier_cmpd_name>
PTP1B-IN-2

> <ctcr_id>
11858

> <supplier_cmpd_id>
T4256

> <smiles>
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC

> <pd_targets>
{PTPN11,PTPN2,PTPN1,PTPRF,PTPN6}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase","Receptor tyrosine-protein phosphatase"}

> <pathway_chembl>
{Enzymes,Receptors,Phosphatases,"Catalytic receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor tyrosine phosphatase (RTP) family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Neuronal System","Innate Immune System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Protein-protein interactions at syn
apses","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Receptor-type tyrosine-protein phosphatases","Toll Like Receptor 4 (TLR4) Cascade","Interferon gamma signal
ing","Transcriptional Regulation by MECP2","Interferon alpha/beta signaling","MyD88-independent TLR4 cascade","Regulation of IFNG signaling","MECP2 regulates neuronal receptors and channels","Regulati
on of IFNA signaling","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TP1BIN,PTP1B-IN-2,PTP1BIN2,1919853-46-5,1919853465,CHEMBL3822604,BCP30133,EX-A3236,EXA3236,BDBM50184997,ZB0035,ZINC653874539,CS-6881,CS6881,BS-15757,BS15757,HY-100462,HY100462,AK00799791,"PTP1B-IN-2;
 MDK-3465; MDK 3465","PTP1BIN2; MDK3465; MDK 3465",T4256}

> <pdid>
PD086830

> <targets>
{PTP1B}

> <classes>
{Metabolism}

> <pubchem_cids>
{127050086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 N   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 N   0  0
   -5.2088   -5.9860    0.0000 N   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 14 18  1  0
  7 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  6 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20068

> <plate>
PLATE 012

> <well>
A12

> <supplier_cmpd_name>
Gefapixant

> <ctcr_id>
12835

> <supplier_cmpd_id>
T5099

> <smiles>
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC

> <pd_targets>
{P2RX3,P2RX2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Platelet calcium homeostasis","Elevation of cytosolic Ca2+ levels"}

> <broad_targets>
{}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"Gefapixant(AF-219,MK-7264)","Gefapixant(AF219,MK7264)",BDBM50533006,MK7264,s6664,Gefapixant,1015787-98-0,1015787980,AF-219,AF219,UNII-6K6L7E3F1L,UNII6K6L7E3F1L,RO4926219,6K6L7E3F1L,RG1646,MK-7264;AF
-219,MK7264;AF219,RG-1646,Ro-4926219,Ro4926219,R1646,R-1646,C14H19N5O4S,5-(2,5(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-,4diaminopyrimidin5yl)oxy2methoxy4propan2,T5099}

> <pdid>
PD057987

> <targets>
{P2X3,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{24764487}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.2948    3.7517    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 C   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    9.0888    8.2588    0.0000 N   0  3
    9.0913    9.7588    0.0000 O   0  5
   10.3867    7.5070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
M  CHG  2  24   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20069

> <plate>
PLATE 012

> <well>
A13

> <supplier_cmpd_name>
CDC25 Phosphatase Inhibitor I

> <ctcr_id>
12836

> <supplier_cmpd_id>
T4671

> <smiles>
Oc1c(cc(cc1OC)N(C)C)CN(C)CCc2ccc(cc2)[N+]([O-])=O

> <pd_targets>
{THRB,KMT2A,MEN1,RECQL,RORC,APEX1,FFP,TDP1,BLM,ALD}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,Transferase,Hydrolase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group A",
"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","DNA Repair","Post-translational protein modification","RNA Polymerase II Transcription","Base Excision Repair","DNA Double-Strand Break Rep
air",SUMOylation,"Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","SUMO E3 ligases SUMOylate target proteins","Tran
scriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMOylati
on of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Homologous DNA Pairin
g and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{396073-89-5,396073895,BN82002,BN-82002,UNII-237SRB7UQX,UNII237SRB7UQX,"BN82002 HYDROCHLORIDE SALT",237SRB7UQX,"CDC25 Phosphatase Inhibitor I, BN82002","CDC25 Phosphatase Inhibitor I","BN 82002",SCHEM
BL1917644,CHEMBL1553873,BCP29552,EX-A2918,EXA2918,HSCI1_00,HSCI100,HSCI1-00,"HSCI1 00",T4671}

> <pdid>
PD098750

> <targets>
{CDC25A,CDC25B2,CDC25B3,CDC25C,CDC25C-cat}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{9798923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 69 71  0  0  1  0            999 V2000
   -3.4243    3.4271    0.0000 C   0  0
   -2.4625    2.2761    0.0000 C   0  0
   -0.9838    2.5327    0.0000 C   0  0  2  0  0  0
   -0.4674    3.9410    0.0000 C   0  0
   -0.0215    1.3810    0.0000 C   0  0  1  0  0  0
   -0.5345   -0.0285    0.0000 C   0  0
   -2.0117   -0.2892    0.0000 O   0  0
    0.4306   -1.1779    0.0000 N   0  0
   -0.0825   -2.5875    0.0000 C   0  0  2  0  0  0
    0.8826   -3.7369    0.0000 C   0  0
    0.5406   -4.6766    0.0000 O   0  0
    2.3607   -3.4767    0.0000 N   0  0
    3.3258   -4.6261    0.0000 C   0  0  2  0  0  0
    4.8039   -4.3660    0.0000 C   0  0
    5.7679   -5.5152    0.0000 O   0  0
    5.3170   -2.9564    0.0000 N   0  0
    6.7951   -2.6963    0.0000 C   0  0  1  0  0  0
    7.3081   -1.2867    0.0000 C   0  0
    6.3430   -0.1374    0.0000 S   0  0
    6.8561    1.2722    0.0000 S   0  0
    5.8910    2.4216    0.0000 C   0  0
    6.4040    3.8311    0.0000 C   0  0  1  0  0  0
    5.4389    4.9805    0.0000 C   0  0
    5.9520    6.3901    0.0000 O   0  0
    3.9608    4.7204    0.0000 N   0  0
    3.4478    3.3108    0.0000 C   0  0  2  0  0  0
    1.9697    3.0507    0.0000 C   0  0
    1.0057    4.1999    0.0000 O   0  0
    1.4566    1.6412    0.0000 N   0  0
    4.4148    2.1631    0.0000 C   0  0
    3.9053    0.7514    0.0000 C   0  0
    5.2048    0.0022    0.0000 C   0  0
    5.2058   -1.4978    0.0000 C   0  0
    3.9072   -2.2487    0.0000 C   0  0
    2.6077   -1.4995    0.0000 C   0  0
    2.6067    0.0005    0.0000 C   0  0
    3.9082   -3.7487    0.0000 O   0  0
    7.3888    4.0049    0.0000 N   0  0
    7.7622   -3.8440    0.0000 C   0  0
    7.2516   -5.2544    0.0000 O   0  0
    9.2398   -3.5813    0.0000 N   0  0
    9.8712   -2.2347    0.0000 C   0  0
   11.3573   -2.4383    0.0000 C   0  0
   11.6229   -3.9146    0.0000 C   0  0
   10.3009   -4.6234    0.0000 C   0  0  1  0  0  0
   10.0831   -6.1057    0.0000 C   0  0
   10.8674   -6.7260    0.0000 O   0  0
    8.6884   -6.6599    0.0000 N   0  0
    8.4701   -8.1448    0.0000 C   0  0  1  0  0  0
    9.6491   -9.0735    0.0000 C   0  0
   11.0432   -8.5177    0.0000 C   0  0
   12.2216   -9.4458    0.0000 C   0  0
   11.1866   -7.5280    0.0000 C   0  0
    7.0754   -8.6991    0.0000 C   0  0
    5.8989   -7.7685    0.0000 O   0  0
    6.8571  -10.1840    0.0000 N   0  0
    5.4624  -10.7383    0.0000 C   0  0
    5.2441  -12.2231    0.0000 C   0  0
    3.8501  -12.7771    0.0000 O   0  0
    6.4205  -13.1537    0.0000 N   0  0
    2.8096   -6.0354    0.0000 C   0  0
    1.3312   -6.2939    0.0000 C   0  0
    0.8153   -7.7024    0.0000 O   0  0
    0.6898   -5.5267    0.0000 N   0  0
   -1.5610   -2.8451    0.0000 C   0  0
   -2.5241   -1.6940    0.0000 C   0  0
   -4.0027   -1.9516    0.0000 C   0  0
   -4.9652   -0.8011    0.0000 O   0  0
   -4.5181   -3.3602    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  5 29  1  6
 26 30  1  1
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 34 37  1  0
 22 38  1  1
 17 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 45 46  1  1
 46 47  2  0
 46 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 49 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 13 61  1  6
 61 62  1  0
 62 63  2  0
 62 64  1  0
  9 65  1  6
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20070

> <plate>
PLATE 012

> <well>
A14

> <supplier_cmpd_name>
Oxytocin (Syntocinon)

> <ctcr_id>
12837

> <supplier_cmpd_id>
T5026

> <smiles>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

> <pd_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","P
eptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <broad_moa>
{"oxytocin receptor agonist"}

> <synonyms>
{OXYTOCIN,50-56-6,50566,Pitocin,Ocytocin,Syntocinon,Endopituitrina,Orasthin,Oxitocina,Oxytocine,Oxytocinum,"Oxytocin acetate",alpha-Hypophamine,alphaHypophamine,(1-Hemicystine)oxytocin,(1Hemicystine)o
xytocin,"Piton S","3-Isoleucine-8-leucine vasopressin","3Isoleucine8leucine vasopressin",UNII-1JQS135EYN,UNII1JQS135EYN,Oxytoc,T5026,"Oxytocin (Syntocinon)"}

> <pdid>
PD014454

> <targets>
{Oxytocin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{439302}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4693   -9.0970    0.0000 C   0  0
    3.8522  -10.4651    0.0000 C   0  0
    4.7276  -11.6841    0.0000 C   0  0
    4.1104  -13.0522    0.0000 C   0  0
    2.6178  -13.2012    0.0000 O   0  0
    4.9858  -14.2713    0.0000 N   0  0
    4.3686  -15.6393    0.0000 C   0  0
    5.2418  -16.8590    0.0000 C   0  0
    4.6222  -18.2251    0.0000 C   0  0
    3.1294  -18.3715    0.0000 C   0  0
    2.5122  -19.7396    0.0000 C   0  0
    3.3872  -20.9579    0.0000 O   0  0
    1.0197  -19.8886    0.0000 O   0  0
    2.2561  -17.1519    0.0000 C   0  0
    0.7633  -17.2983    0.0000 O   0  0
    2.8758  -15.7858    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
 33 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20071

> <plate>
PLATE 012

> <well>
A15

> <supplier_cmpd_name>
F1063-0967

> <ctcr_id>
12838

> <supplier_cmpd_id>
T4308

> <smiles>
S=C3S\C(=C/c1ccc(C)cc1)C(=O)N3CCCCCC(=O)Nc2ccc(C(=O)O)c(O)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1063096,F1063-0967,F10630967,613225-56-2,613225562,BCP29426,ZINC8763486,AKOS002175924,BS-17296,BS17296,HY-101510,HY101510,CS-0021613,CS0021613,ST50062810,A17090,T4308}

> <pdid>
PD086821

> <targets>
{DUSP26}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{5895168}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 69 71  0  0  1  0            999 V2000
   -0.5689    2.2394    0.0000 O   0  0
    0.3951    1.0901    0.0000 C   0  0
   -0.1179   -0.3194    0.0000 N   0  0
    0.8472   -1.4688    0.0000 C   0  0  2  0  0  0
    2.3257   -1.7264    0.0000 C   0  0
    3.2888   -0.5753    0.0000 C   0  0
    4.7651   -0.3096    0.0000 C   0  0
    5.2732    1.1017    0.0000 C   0  0
    4.3051    2.2474    0.0000 C   0  0
    4.8106    3.6606    0.0000 O   0  0
    3.8403    4.8055    0.0000 C   0  0
    4.3455    6.2179    0.0000 C   0  0
    2.8288    1.9818    0.0000 C   0  0
    2.3206    0.5705    0.0000 C   0  0
    0.3341   -2.8783    0.0000 C   0  0
    1.2992   -4.0277    0.0000 N   0  0
    2.7773   -3.7676    0.0000 C   0  0  2  0  0  0
    3.7424   -4.9170    0.0000 C   0  0
    5.2205   -4.6568    0.0000 N   0  0
    5.7336   -3.2473    0.0000 C   0  0  2  0  0  0
    7.2117   -2.9872    0.0000 C   0  0
    7.7247   -1.5776    0.0000 N   0  0
    6.7596   -0.4282    0.0000 C   0  0  1  0  0  0
    5.2811   -0.1707    0.0000 C   0  0
    4.3180   -1.3217    0.0000 C   0  0
    4.6616   -2.2608    0.0000 N   0  0
    3.3328   -1.1501    0.0000 O   0  0
    8.1757   -4.1364    0.0000 O   0  0
    4.2631   -3.5436    0.0000 H   0  0
    6.2742   -1.8691    0.0000 C   0  0  2  0  0  0
    5.6704   -1.0720    0.0000 O   0  0
    7.2664   -1.7444    0.0000 C   0  0
    3.2294   -6.3265    0.0000 O   0  0
    2.7793   -2.2668    0.0000 C   0  0  1  0  0  0
    3.6462   -1.7682    0.0000 C   0  0
    1.8169   -1.1151    0.0000 C   0  0
    2.1602   -0.1759    0.0000 C   0  0
   -1.1430   -3.1390    0.0000 O   0  0
    1.8732    1.3503    0.0000 C   0  0
    2.3862    2.7598    0.0000 C   0  0
    3.8644    3.0200    0.0000 S   0  0
    4.3774    4.4295    0.0000 S   0  0
    5.8555    4.6896    0.0000 C   0  0
    6.8206    3.5402    0.0000 C   0  0  1  0  0  0
    8.2991    3.7978    0.0000 C   0  0
    9.2622    2.6468    0.0000 N   0  0
    8.8803    1.2094    0.0000 C   0  0
   10.1496    0.4101    0.0000 C   0  0
   11.3020    1.3703    0.0000 C   0  0
   10.7449    2.7630    0.0000 C   0  0  1  0  0  0
   11.5308    4.0385    0.0000 C   0  0
   10.8187    5.3596    0.0000 N   0  0
   11.6060    6.6374    0.0000 C   0  0  2  0  0  0
   10.8938    7.9585    0.0000 C   0  0
   11.6811    9.2363    0.0000 N   0  0
   10.9689   10.5574    0.0000 C   0  0
   11.7562   11.8352    0.0000 C   0  0
   13.2556   11.7918    0.0000 N   0  0
   11.0445   13.1556    0.0000 O   0  0
    9.3945    8.0018    0.0000 O   0  0
   13.1063    6.5971    0.0000 C   0  0
   13.8921    7.8758    0.0000 C   0  0
   15.3924    7.8355    0.0000 C   0  0
   16.1778    9.1134    0.0000 N   0  0
   13.0302    3.9952    0.0000 O   0  0
    8.8146    5.2065    0.0000 O   0  0
    6.3076    2.1307    0.0000 N   0  0
    7.2726    0.9813    0.0000 C   0  0
    8.2574    1.1551    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  3
 14  6  1  0
  4 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  2  0
 21 28  2  0
 20 29  1  6
 20 30  1  0
 30 31  1  6
 30 32  1  0
 18 33  2  0
 17 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 15 38  2  0
  2 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 46  1  0
 50 51  1  6
 51 52  1  0
 53 52  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 54 60  2  0
 53 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 51 65  2  0
 45 66  2  0
 44 67  1  0
 67 68  1  0
 68 23  1  0
 68 69  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20072

> <plate>
PLATE 012

> <well>
A16

> <supplier_cmpd_name>
Atosiban

> <ctcr_id>
12839

> <supplier_cmpd_id>
T4996

> <smiles>
O=C(N[C@H](CC1=CC=C(OCC)C=C1)C(N[C@H](C(N[C@@](C(N[C@H]2CC(N)=O)=O)([H])[C@H](O)C)=O)[C@@H](C)CC)=O)CCSSC[C@@H](C(N3CCC[C@H]3C(N[C@H](C(NCC(N)=O)=O)CCCN)=O)=O)NC2=O

> <pd_targets>
{AVPR2,OXTR,AVPR1B,AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Vasopressin-like receptors"}

> <broad_targets>
{AVPR1A,AVPR1B,AVPR2,OXTR}

> <broad_moa>
{"oxytocin receptor antagonist"}

> <synonyms>
{"d(D-Tyr(Et)2,Thr4,Orn8)vasotocin","d(DTyr(Et)2,Thr4,Orn8)vasotocin",MFCD00672436,AKOS015994643,ZINC169362009,CCG-270604,CCG270604,DB09059,Atosiban,Tractocile,90779-69-4,90779694,Antocin,"Rwj 22164",
"ORF 22164",UNII-081D12SI0Z,UNII081D12SI0Z,Orf-22164,Orf22164,RWJ-22164,RWJ22164,CHEMBL382301,CAP-476,CAP476,081D12SI0Z,dTVT,NCGC00165718-01,NCGC0016571801,T4996}

> <pdid>
PD012287

> <targets>
{"Oxytocin Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{5311010}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 C   0  0
    1.2995   -5.2553    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 N   0  0
    1.2953   -8.2570    0.0000 C   0  0
    1.2954   -9.7570    0.0000 C   0  0
    2.5944  -10.5070    0.0000 C   0  0
    3.8934   -9.7571    0.0000 C   0  0
    5.1947  -10.5048    0.0000 C   0  0
    6.4934   -9.7526    0.0000 C   0  0
    7.7947  -10.5003    0.0000 N   0  0
    9.0938   -9.7504    0.0000 C   0  0
   10.3928  -10.5004    0.0000 C   0  0
   10.3929  -12.0004    0.0000 C   0  0
   11.6919  -12.7504    0.0000 C   0  0
   11.6919  -14.2504    0.0000 C   0  0
   12.9932  -14.9981    0.0000 O   0  0
   14.2912  -14.2463    0.0000 C   0  0
   10.3929  -15.0004    0.0000 C   0  0
   10.3898  -16.5012    0.0000 O   0  0
    9.0897  -17.2494    0.0000 C   0  0
    9.0938  -14.2504    0.0000 C   0  0
    9.0938  -12.7504    0.0000 C   0  0
    7.7948  -12.0004    0.0000 C   0  0
    3.8935   -8.2571    0.0000 C   0  0
    2.5944   -7.5070    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 27  1  0
 36 37  1  0
 37 24  1  0
 21 38  1  0
 38 39  2  0
 39 18  1  0
 14 40  2  0
 40 10  1  0
 40 41  1  0
 41 42  1  0
 42  3  1  0
 42  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20073

> <plate>
PLATE 012

> <well>
A17

> <supplier_cmpd_name>
Elacridar

> <ctcr_id>
7634

> <supplier_cmpd_id>
T2657

> <smiles>
COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12

> <pd_targets>
{ABCB1,ABCG2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCB subfamily","ABCG subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Elacridar,143664-11-3,143664113,GF120918,"Elacridar (GF120918)",GF-120918,UNII-N488540F94,UNIIN488540F94,"GF 120918",CHEMBL396298,MFCD00912604,N488540F94,"Elacridar (INN)",GF-120918A,GF120918A,GG918,
"GG 918",BARIUMMETHACRYLATE,"Elacridar; GF120918",MLS006010053,SCHEMBL536983,Ela,T2657,nan}

> <pdid>
PD008694

> <targets>
{BCRP Inhibitor,BCRP,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{119373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 N   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0804   -3.7710    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 C   0  0
   -6.4747   -5.2579    0.0000 N   0  0
   -6.4823   -3.7579    0.0000 C   0  0
  -10.3680   -6.0276    0.0000 Cl  0  0
   -7.8059    2.9871    0.0000 C   0  0
   -6.5107    3.7438    0.0000 C   0  0
   -6.5183    5.2438    0.0000 C   0  0
   -7.8211    5.9872    0.0000 C   0  0
   -9.1164    5.2306    0.0000 C   0  0
   -9.1088    3.7306    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20074

> <plate>
PLATE 012

> <well>
A18

> <supplier_cmpd_name>
MK-1064

> <ctcr_id>
12840

> <supplier_cmpd_id>
T3722

> <smiles>
COc1c(nc(cc1)CNC(=O)c1c(ncc(c1)c1cc(cnc1)Cl)c1ccccn1)OC

> <pd_targets>
{CYP3A4,HCRTR1,HCRTR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Short peptide receptor (f
amily A GPCR)","Cytochrome P450 3A4","Orexin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Orexin receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Orexin and neuropeptides FF and QRFP bind to their respective recept
ors"}

> <broad_targets>
{}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{K106,mk-1064,mk1064,1207253-08-4,1207253084,MK1064,CHEMBL3338866,UNII-O812716S9E,UNIIO812716S9E,O812716S9E,"MK 1064",GTPL9306,SCHEMBL3486358,"MK-1064(Urokinase inhibitor 1)","MK1064(Urokinase inhibit
or 1)",BCP19608,EX-A1222,EXA1222,BDBM50028059,s6726,ZINC68201066,AKOS030632030,CS-5968,CS5968,DB15028,SB16800,AK684360,AS-74199,AS74199,HY-19,HY19,T3722,MK-1064}

> <pdid>
PD046162

> <targets>
{OX2,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{44633765}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 53  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
  -10.3958    5.9962    0.0000 N   0  0
  -10.3937    7.4970    0.0000 C   0  0
   -9.0934    8.2448    0.0000 O   0  0
  -11.6919    8.2501    0.0000 C   0  0
  -12.9911    7.5001    0.0000 C   0  0
  -14.2901    8.2501    0.0000 C   0  0
  -15.5883    7.4970    0.0000 O   0  0
  -15.5862    5.9970    0.0000 C   0  0
  -14.2901    9.7501    0.0000 C   0  0
  -15.5883   10.5032    0.0000 O   0  0
  -15.5862   12.0032    0.0000 C   0  0
  -12.9911   10.5001    0.0000 C   0  0
  -11.6920    9.7501    0.0000 C   0  0
  -10.3939   10.5032    0.0000 N   0  0
  -10.3961   12.0041    0.0000 C   0  0
  -11.6964   12.7518    0.0000 O   0  0
   -9.0979   12.7572    0.0000 C   0  0
   -9.0979   14.2572    0.0000 C   0  0
   -7.7989   15.0073    0.0000 N   0  0
   -6.4998   14.2574    0.0000 C   0  0
   -5.2008   15.0075    0.0000 C   0  0
   -3.9017   14.2576    0.0000 C   0  0
   -3.9016   12.7576    0.0000 C   0  0
   -5.2006   12.0075    0.0000 C   0  0
   -6.4997   12.7574    0.0000 C   0  0
   -7.7987   12.0073    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 34  1  0
 39 40  2  0
 40 31  1  0
 14 41  1  0
 41 42  2  0
 42 11  1  0
  8 43  1  0
 43 44  1  0
 44  5  2  0
 44 45  1  0
 45 46  2  0
 46  3  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20075

> <plate>
PLATE 012

> <well>
A19

> <supplier_cmpd_name>
Tariquidar

> <ctcr_id>
4022

> <supplier_cmpd_id>
T6287

> <smiles>
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC

> <pd_targets>
{ABCB1,CYP2C8,CYP2C9,CYP2D6,ABCG2,CYP1A2,ABCB1B}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450","ATP-binding cassette","Cytochrome P450 family 2","Cytochrome P450 family 1","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome
 P450 family 2D","ABCG subfamily","Cytochrome P450 family 1A","Cytochrome P450 2C8","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","ABCB subfamily","CYP2 family: drug metabolising subset","ABCG subfamily","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Biological oxidations","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xen
obiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Tariquidar,206873-63-4,206873634,XR9576,"XR 9576",UNII-J58862DTVD,UNIIJ58862DTVD,XR-9576,CHEMBL348475,J58862DTVD,"206873-63-4 (free base)","206873634 (free base)","Tariquidar (USAN/INN)","Tariquidar 
(USAN:INN:BAN)",C38H38N4O6,R1H,"Tariquidar (XR9576)",MLS006011218,SCHEMBL104163,SCHEMBL2154517,T6287,S8028}

> <pdid>
PD010260

> <targets>
{P-gp,P-glycoprotein}

> <classes>
{Transmembrane Transporters,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{148201}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    0.7923   -6.4420    0.0000 C   0  0
    1.9143   -5.4464    0.0000 O   0  0
    1.6137   -3.9759    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    4.2567    0.5878    0.0000 N   0  0
    3.5337    1.8553    0.0000 C   0  0
    4.8549    2.5655    0.0000 C   0  0
    5.5651    1.2442    0.0000 C   0  0
    5.2885    3.9960    0.0000 O   0  0
    6.7498    4.3380    0.0000 C   0  0
    7.1871    5.7729    0.0000 C   0  0
    8.6483    6.1118    0.0000 C   0  0
    9.6724    5.0158    0.0000 C   0  0
    9.2353    3.5809    0.0000 C   0  0
    7.7740    3.2420    0.0000 C   0  0
   11.1336    5.3547    0.0000 F   0  0
    6.1630    6.8689    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20076

> <plate>
PLATE 012

> <well>
A20

> <supplier_cmpd_name>
PF-3274167

> <ctcr_id>
12841

> <supplier_cmpd_id>
T3347

> <smiles>
COCc1nnc(n1c1cnc(cc1)OC)N1CC(C1)Oc1c(cc(cc1)F)Cl

> <pd_targets>
{OPRK1,GHSR,OXTR,TACR1,AVPR2,AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor","GRP-related receptor","Vasopressin and oxytoci
n receptor","Neurokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors","Ghrelin receptor","Vasopressin and oxytocin receptors","Tachykinin receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Generic Transcription Pathway","GPCR ligand binding","Leish
mania infection","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","MECP2 regulates neuronal receptors and channels","Peptide ligan
d-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","ADORA2B mediated anti-inflammatory cytok
ines production"}

> <broad_targets>
{AVPR1A,OXTR}

> <broad_moa>
{"oxytocin receptor antagonist"}

> <synonyms>
{F327416,HY-15023,HY15023,B5924,"PF 3274167",PF-3274167,PF3274167,Cligosiban,900510-03-4,900510034,UNII-D361S17AIF,UNIID361S17AIF,CHEMBL594828,D361S17AIF,"Cligosiban (INN)",SCHEMBL4126605,EX-A297,EXA2
97,BCP08878,BDBM50305506,ZINC38239529,CS-5337,CS5337,J-690387,J690387,"PF-03274167; PF 03274167; PF03274167;PF3274167;","PF03274167; PF 03274167; PF03274167;PF3274167;",T3347}

> <pdid>
PD052560

> <targets>
{OXTR}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11683187}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20077

> <plate>
PLATE 012

> <well>
A21

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
T3002

> <smiles>
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3

> <pd_targets>
{MAOA,ALDH1A1,TRPV1,KDM4E,MAPK1,MAOB,HSD17B10,NPC1,RAB9A,RORC,TGR,AMPC,HPGD,SMN1,CYP3A4,CTSD,ALOX5,GABRA1,GABRB2,GABRG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,"Voltage-gated ion channel",Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Cytochrome P450",Protease,
"Ligand-gated ion channel","Primary active transporter","Transient receptor potential channel","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine bind
ing protein","Cytochrome P450 family 3","Aspartic protease","GABA-A receptor","ATP-binding cassette","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group
 F","Tudor domain","Cytochrome P450 family 3A","Aspartic protease AA clan","ABCB subfamily","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3
A4","Aspartic protease A1A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Catecholamine turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Nuclear 
hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","ATP-binding cassette transporter family","Transient Receptor Potential channels","1.14.11.- Histone demethylase
s","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","AA: Aspartic (A) Peptidases",L
ipoxygenases,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","A1: Pepsin","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of RNA","Biological oxidations","Ion channel transport","Innate Immune Sy
stem","Metabolism of amino acids and derivatives","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of lipids","Metaboli
sm of non-coding RNA","Signaling by Nuclear Receptors","Abacavir transport and metabolism","Phase I - Functionalization of compounds","Stimuli-sensing channels","Toll-like Receptor Cascades","Branched
-chain amino acid catabolism","Plasma lipoprotein clearance","Rho GTPase cycle","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","ESR-mediat
ed signaling","Abacavir transmembrane transport","Amine Oxidase reactions","Ethanol oxidation","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","LDL clearance","RHOBTB GTPase Cycle","Transcription
al regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression","Biosynthesis of DPA-derived SPMs","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and 
MAOB","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosynth
esis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK t
argets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB,TRPV1}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{piperine,94-62-2,94622,1-Piperoylpiperidine,1Piperoylpiperidine,Piperin,Bioperine,"(E,E)-1-piperoylpiperidine","(E,E)1piperoylpiperidine","FEMA No. 2909","N-((E,E)-Piperoyl)piperidine","N((E,E)Pipero
yl)piperidine",7780-20-3,7780203,"Piperidine, 1-piperoyl-, (E,E)-","Piperidine, 1piperoyl, (E,E)",UNII-U71XL721QK,UNIIU71XL721QK,(2E,4E)-5-(1,4E)5(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent,3benzodiox
ol5yl)1piperidin1ylpent,T3002,1500873,Piperine,PIPERINE}

> <pdid>
PD001540

> <targets>
{Autophagy,Endogenous Metabolite,P-glycoprotein}

> <classes>
{analeptic,antibacterial,Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{638024}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9871    0.0000 C   0  0
   -6.5968    3.8531    0.0000 N   0  0
   -7.0675    5.2773    0.0000 C   0  0
   -8.5675    5.2697    0.0000 C   0  0
   -9.0238    3.8408    0.0000 S   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -6.4847   -3.7621    0.0000 C   0  0
   -6.4819   -5.2620    0.0000 C   0  0
   -5.1814   -6.0096    0.0000 C   0  0
   -7.7795   -6.0145    0.0000 C   0  0
   -9.0799   -5.2669    0.0000 N   0  0
   -9.0828   -3.7669    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
  8 31  1  0
 31 32  2  0
 32  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20078

> <plate>
PLATE 012

> <well>
A22

> <supplier_cmpd_name>
MK3697

> <ctcr_id>
12842

> <supplier_cmpd_id>
T1913

> <smiles>
COc1c(OC)nc(CNC(=O)c2cc(ncc2c2nccs2)c2cc(C)cnc2)cc1

> <pd_targets>
{CYP3A4,HCRTR2,HCRTR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Short peptide receptor (f
amily A GPCR)","Cytochrome P450 3A4","Orexin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Orexin receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Orexin and neuropeptides FF and QRFP bind to their respective recept
ors"}

> <broad_targets>
{HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{MK-3697,MK3697,1224846-01-8,1224846018,UNII-M8238285OA,UNIIM8238285OA,M8238285OA,GTPL9307,SCHEMBL2250597,CHEMBL3338865,EX-A946,EXA946,BDBM106971,AOB87171,BCP08557,3859AH,MFCD22572350,ZINC96177816,AKO
S026750261,CS-3376,CS3376,"MK 3697;MK3697","compound 24 (PMID: 25248679)",NCGC00387851-04,NCGC0038785104,T1913}

> <pdid>
PD012990

> <targets>
{OX2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{46190695}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  2  0  0  0
    3.9819   -0.6493    0.0000 O   0  0
    4.4455    0.7773    0.0000 C   0  0
    5.9455    0.7773    0.0000 C   0  0  2  0  0  0
    7.4346    0.5968    0.0000 O   0  0
    5.3188    2.1263    0.0000 C   0  0
    3.8271    2.2838    0.0000 O   0  0
    6.4090   -0.6493    0.0000 C   0  0  1  0  0  0
    7.8328   -1.1213    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
 18  7  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  6
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 28  1  0
 35 36  1  1
 26 37  1  0
 37 38  1  1
 37 39  1  0
 39  3  1  0
 39 40  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20079

> <plate>
PLATE 012

> <well>
B3

> <supplier_cmpd_name>
Apiin

> <ctcr_id>
3196

> <supplier_cmpd_id>
T5S1989

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O

> <pd_targets>
{KMT2A,MEN1,AURKB,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Hydrolase,Bromodomain,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{apiin,26544-34-3,26544343,Apigenin-7-apioglucoside,Apigenin7apioglucoside,Apioside,UNII-6QU3EZE37U,UNII6QU3EZE37U,6QU3EZE37U,CHEBI:15932,"Apigenin 7-O-(beta-D-apiosyl-(1->2)-beta-D-glucoside)","Apige
nin 7O(betaDapiosyl(1>2)betaDglucoside)","5,7,4'-trihydroxyflavone 7-O-(beta-D-apiosyl-(1->2)-beta-D-glucoside)","5,7,4'trihydroxyflavone 7O(betaDapiosyl(1>2)betaDglucoside)",7-O-(beta-D-Apiofuranosyl
-1,7O(betaDApiofuranosyl1,2-,2,T5S1989,350025,Apiin,APIIN}

> <pdid>
PD002545

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280746}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 58  0  0  1  0            999 V2000
   10.3983   -2.9801    0.0000 C   0  0
    9.1014   -3.7338    0.0000 C   0  0  2  0  0  0
    7.8002   -2.9875    0.0000 O   0  0
    6.5032   -3.7411    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0
   -6.4779    6.7191    0.0000 C   0  0
   -9.1106    6.7192    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -7.7943    4.5008    0.0000 C   0  0
   -6.9281    5.0005    0.0000 O   0  0
   -8.6600    5.0013    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    6.5076   -5.2411    0.0000 C   0  0  2  0  0  0
    5.2107   -5.9949    0.0000 O   0  0
    7.8087   -5.9874    0.0000 C   0  0  2  0  0  0
    7.8130   -7.4874    0.0000 O   0  0
    9.1056   -5.2338    0.0000 C   0  0  1  0  0  0
   10.4068   -5.9801    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 18  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 29  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 23  1  0
 39 28  1  0
 39 40  1  1
 36 41  1  6
 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 15  1  0
 44 45  1  0
 44 46  1  0
  4 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51  2  1  0
 51 52  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20080

> <plate>
PLATE 012

> <well>
B4

> <supplier_cmpd_name>
Beta-Hederin

> <ctcr_id>
12843

> <supplier_cmpd_id>
T3S0205

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETAHEDERI,beta-Hederin,betaHederin,35790-95-5,35790955,a-Hederin,aHederin,CHEBI:10419,.beta.-Hederin,.beta.Hederin,C08955,CHEMBL502407,SCHEMBL22761642,DTXSID90331673,HY-N7489,HYN7489,ZINC85507930,AKO
S037514570,CS-0129980,CS0129980,Q27108632,T3S0205,Beta-Hederin}

> <pdid>
PD124244

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441929}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 55  0  0  1  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0  2  0  0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.1361   -3.0730    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0  1  0  0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0  2  0  0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0  2  0  0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0  2  0  0  0
    1.9854    1.8163    0.0000 O   0  0
    4.1059    3.2791    0.0000 C   0  0  1  0  0  0
    5.1381    4.3572    0.0000 O   0  0
    4.7255    5.7993    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0  2  0  0  0
    5.9156    1.6711    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0  1  0  0  0
    2.6877    1.5928    0.0000 O   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    0.5191    1.3699    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0  1  0  0  0
    2.5224    2.3752    0.0000 C   0  0  1  0  0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0  2  0  0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0  2  0  0  0
   -0.0841    1.8497    0.0000 C   0  0
   -3.5961   -1.3044    0.0000 O   0  0
   -4.9000   -0.5612    0.0000 C   0  0
   -5.7636   -1.0655    0.0000 O   0  0
   -4.9079    0.9387    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 24  1  6
 29 15  1  0
 29 30  1  0
 30 17  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 24 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 41 44  1  0
 44  5  1  0
 44 14  1  6
 40 45  1  0
 45  3  1  0
 45 14  1  0
  9 46  1  6
 46 47  1  0
 47 48  2  0
 47 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20081

> <plate>
PLATE 012

> <well>
B5

> <supplier_cmpd_name>
Acetylaconitine

> <ctcr_id>
16163

> <supplier_cmpd_id>
T5S1891

> <smiles>
CCN1C[C@]2(COC)[C@@H](C[C@H](OC)C34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)C([C@H](OC)[C@H]23)C14)OC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetylaconitine,3-Acetylaconitine,HY-N0276,Flaconitine,Flaconitine}

> <pdid>
PD071334

> <targets>
{NF-ºB}

> <classes>
{NF-ºB}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    7.7751  -15.0212    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 O   0  0
   -7.7897   -3.0041    0.0000 C   0  0
   -7.7876   -1.5041    0.0000 O   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -5.1923   -7.5071    0.0000 O   0  0
   -2.5943   -6.0071    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2620  -23.2883    0.0000 C   0  0
   15.5610  -24.0383    0.0000 C   0  0
   16.8600  -23.2883    0.0000 C   0  0
   16.8601  -21.7883    0.0000 C   0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1583  -21.0353    0.0000 C   0  0
   18.1562  -19.5344    0.0000 O   0  0
   19.4544  -18.7814    0.0000 C   0  0
   19.4545  -17.2814    0.0000 C   0  0
   20.7535  -16.5314    0.0000 C   0  0
   22.0526  -17.2814    0.0000 C   0  0
   22.0526  -18.7814    0.0000 C   0  0
   20.7535  -19.5314    0.0000 O   0  0
   23.3508  -19.5344    0.0000 C   0  0
   23.3487  -21.0344    0.0000 O   0  0
   23.3516  -16.5314    0.0000 O   0  0
   20.7535  -15.0314    0.0000 O   0  0
   18.1555  -16.5313    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 27 34  1  0
 26 35  1  0
 20 36  1  0
 19 37  1  0
 18 38  1  0
  2 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
 50 66  1  0
 49 67  1  0
 48 68  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20082

> <plate>
PLATE 012

> <well>
B6

> <supplier_cmpd_name>
Crocin I

> <ctcr_id>
12845

> <supplier_cmpd_id>
T3S0175

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ROCIN,Crocin,"Crocin I",42553-65-1,42553651,"Crocin centn",DB-050152,DB050152,FT-0624099,FT0624099,FT-0626631,FT0626631}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3510570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 53  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4389    0.6181    0.0000 C   0  0
    3.4252   -0.4875    0.0000 O   0  0
    5.9039    0.2923    0.0000 C   0  0
    6.3571   -1.1376    0.0000 C   0  0
    7.8220   -1.4602    0.0000 C   0  0
    8.8338   -0.3529    0.0000 C   0  0
    8.3808    1.0770    0.0000 C   0  0
    6.9159    1.3997    0.0000 C   0  0
   10.3002   -0.6727    0.0000 O   0  0
   11.3105    0.4361    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    3.3223   -1.1613    0.0000 O   0  0
    2.6381   -2.4971    0.0000 C   0  0
    3.4516   -3.7573    0.0000 O   0  0
    1.1400   -2.5719    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 31 32  1  0
 17 33  1  0
 16 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 11 40  1  0
 40 41  1  0
  8 42  1  0
 42 43  1  0
  6 44  1  0
  5 45  1  0
 45 46  1  0
 46 47  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20083

> <plate>
PLATE 012

> <well>
B7

> <supplier_cmpd_name>
Yunaconitine

> <ctcr_id>
12846

> <supplier_cmpd_id>
T5S1889

> <smiles>
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Yunaconitine,"Guayewuanine B",Isoaconitine,70578-24-4,70578244,"Vilmorrianine B","3-alpha,13-Dihydroxyforesaconitine","3alpha,13Dihydroxyforesaconitine","Isoaconitine (6CI)","Vilmorrianine B (7CI)","
YunaconitineGuayewuanine B",DTXSID90990805,BCP25728,T5S1889}

> <pdid>
PD071409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.2990    2.2500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
 14 15  1  1
 15 16  1  0
 16  2  1  0
 16  5  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20084

> <plate>
PLATE 012

> <well>
B8

> <supplier_cmpd_name>
Atractylone

> <ctcr_id>
12847

> <supplier_cmpd_id>
T3S0165

> <smiles>
Cc1coc2C[C@@]3(C)CCCC(=C)[C@@H]3Cc12

> <pd_targets>
{ALOX5}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-serie
s resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atractylon,Atractylone,6989-21-5,6989215,CHEMBL486189,CHEBI:80796,Atractylol,Atractyloxide,SCHEMBL19082783,DTXSID50220170,HY-N2095,HYN2095,BDBM50241938,MFCD00210477,s9158,ZINC33833583,AKOS016013441,C
CG-266696,CCG266696,CS-0018600,CS0018600,C16919,Q27149840,T3S0165}

> <pdid>
PD087418

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3080635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
  2 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20085

> <plate>
PLATE 012

> <well>
B9

> <supplier_cmpd_name>
Nodakenetin

> <ctcr_id>
12848

> <supplier_cmpd_id>
T5S1413

> <smiles>
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

> <pd_targets>
{ACHE,NPC1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transporter}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover",Transporters,"SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC","Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance
","Plasma lipoprotein clearance","LDL clearance"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+/-)-Marmesin,(+/)Marmesin,13710-70-8,13710708,(+)-Marmesin;(S)-Marmesin,(+)Marmesin;(S)Marmesin,"2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one","2(2hydroxypropan2yl)2,3dihydrofuro(3,
2g)chromen7one","2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)chromen-7-one","2(1Hydroxy1methylethyl)2,3dihydro7Hfuro(3,2g)chromen7one",Oprea1_172287,Oprea1172287,Oprea1-172287,"Oprea1 172287
",Oprea1_468691,Oprea1468691,Oprea1-468691,"Oprea1 468691",SCHEMBL546574,2-(1-Hydroxy-1-,2(1Hydroxy1,T5S1413,Nodakenetin}

> <pdid>
PD078056

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{604512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 52  0  0  1  0            999 V2000
    7.4571    2.4431    0.0000 K   0  3
    4.9571    2.4431    0.0000 K   0  3
   -0.2842    2.4283    0.0000 C   0  0
   -1.5934    3.1604    0.0000 C   0  0
   -1.6135    4.6602    0.0000 C   0  0
   -2.8832    2.3930    0.0000 C   0  0
   -4.1932    3.1255    0.0000 C   0  0
   -4.2133    4.6253    0.0000 O   0  0
   -5.4830    2.3581    0.0000 O   0  0
   -6.7929    3.0906    0.0000 C   0  0  1  0  0  0
   -8.0832    2.3254    0.0000 C   0  0  1  0  0  0
   -8.0625    0.8247    0.0000 O   0  0
   -9.3526    0.0547    0.0000 C   0  0  2  0  0  0
   -9.3157   -1.2843    0.0000 C   0  0
  -10.4734   -1.9861    0.0000 C   0  0  2  0  0  0
  -11.6680   -1.3490    0.0000 C   0  0
  -12.8257   -2.0509    0.0000 C   0  0
  -14.0383   -1.4143    0.0000 C   0  0
  -14.0752   -0.0753    0.0000 C   0  0  1  0  0  0
  -15.2707    0.5979    0.0000 C   0  0
  -15.3081    1.9550    0.0000 C   0  0
  -14.1504    2.6569    0.0000 C   0  0
  -12.9378    2.0203    0.0000 C   0  0
  -12.9004    0.6632    0.0000 C   0  0
  -11.7049   -0.0101    0.0000 C   0  0  1  0  0  0
  -11.7461    1.4894    0.0000 C   0  0
  -10.5482    0.7280    0.0000 C   0  0
  -17.1404    0.7637    0.0000 C   0  0
  -18.5939    1.1345    0.0000 C   0  0
  -16.0718   -1.2168    0.0000 C   0  0  2  0  0  0
  -16.4840   -2.6591    0.0000 O   0  0
  -10.4352   -3.4881    0.0000 C   0  0
  -11.7142   -4.2717    0.0000 O   0  0
   -9.1172   -4.2043    0.0000 O   0  0
   -9.3908    3.0603    0.0000 O   0  0
   -9.4083    4.5602    0.0000 C   0  0  2  0  0  0
  -10.7182    5.2928    0.0000 C   0  0
  -12.0073    4.5259    0.0000 O   0  0
   -8.1181    5.3253    0.0000 C   0  0  1  0  0  0
   -8.1386    6.8260    0.0000 O   0  0
   -9.4481    7.5594    0.0000 S   0  0
   -9.4686    9.0592    0.0000 O   0  0
  -10.7370    6.7920    0.0000 O   0  0
  -10.7572    8.2917    0.0000 O   0  5
   -6.8104    4.5905    0.0000 C   0  0  2  0  0  0
   -5.5210    5.3586    0.0000 O   0  0
   -5.5406    6.8593    0.0000 S   0  0
   -4.2520    7.6271    0.0000 O   0  0
   -6.8496    7.5919    0.0000 O   0  0
   -5.5610    8.3592    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  1
 25 27  1  0
 27 13  1  0
 21 28  1  0
 28 29  2  0
 28 30  1  0
 30 19  1  0
 30 31  1  1
 15 32  1  1
 32 33  2  0
 32 34  1  0
 11 35  1  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 36 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 39 45  1  0
 45 10  1  0
 45 46  1  6
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
M  CHG  4   1   1   2   1  44  -1  50  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20086

> <plate>
PLATE 012

> <well>
B10

> <supplier_cmpd_name>
Atractyloside potassium salt

> <ctcr_id>
4108

> <supplier_cmpd_id>
T3S0156

> <smiles>
[K+].[K+].CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H](C3CC[C@@]45CC(CCC4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atractyloside potassium salt","Atractyloside Dipotassium Salt",102130-43-8,102130438,ATRACTYLOSIDEPOTASSIUMSALT,HMS2097C16,C30H44K2O16S2,MFCD00078810,X6830,Q-100027,Q100027,T3S0156,Prestw-737}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{12299879}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999   -0.7500    0.0000 C   0  0
   15.5999   -1.5000    0.0000 C   0  0
   16.8999   -2.2500    0.0000 C   0  0
   18.1999   -3.0000    0.0000 C   0  0
   19.4998   -2.2500    0.0000 C   0  0
   20.7991   -2.9996    0.0000 C   0  0
   18.1999   -4.5000    0.0000 O   0  0
   11.6999    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  3  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 10 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20087

> <plate>
PLATE 012

> <well>
B11

> <supplier_cmpd_name>
Falcarindiol

> <ctcr_id>
12849

> <supplier_cmpd_id>
T5S1285

> <smiles>
CCCCCCCC=CC(C#CC#CC(C=C)O)O

> <pd_targets>
{PTGS1,OPRD1,OPRM1,OPRK1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","
Monoamine receptor","Opioid receptor","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Cyclooxygenase,"Opioid receptors","Dopamine receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Gene expression (Transcription)","Metabolism of lipids","Signaling by GPCR","Infectious disease","RNA Polymerase II Transcription","Fatty acid metabolism","G
PCR ligand binding","GPCR downstream signalling","Leishmania infection","Generic Transcription Pathway","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","G alpha (i) signalling eve
nts","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Peptide ligand-binding receptors","Opioid Signalling","An
ti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels","G-protein activation","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Falcarindiol,"Panaxynol; Carotatoxin",55297-87-5,55297875,225110-25-8,225110258,"Heptadeca-1,9-diene-4,6-diyne-3,8-diol","Heptadeca1,9diene4,6diyne3,8diol",SCHEMBL16680213,BCP33584,"CID 3321",DB-0719
75,DB071975,FT-0668458,FT0668458,FT-0698583,FT0698583,T5S1285}

> <pdid>
PD087572

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3321}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2961    5.2531    0.0000 C   0  0
   -1.3022    5.2508    0.0000 O   0  0
   -2.6023    5.9990    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8032   -7.6233    0.0000 C   0  0
    2.4133   -6.2530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23 14  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20088

> <plate>
PLATE 012

> <well>
B12

> <supplier_cmpd_name>
Dihydrochelerythrine

> <ctcr_id>
12850

> <supplier_cmpd_id>
T3S0057

> <smiles>
CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5

> <pd_targets>
{DPP4}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3arw,3as1,CHEMBL400359,SCHEMBL3864468,Dihydrochelerythrine,6880-91-7,6880917,"12,13-Dihydrochelerythrine","12,13Dihydrochelerythrine","1,2-dimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridi
ne","1,2dimethoxy12methyl13H(1,3)benzodioxolo(5,6c)phenanthridine",DTXSID70218913,CHEBI:140672,BCP33364,HY-N0903,HYN0903,ZINC4716567,3037AH,MF,T3S0057}

> <pdid>
PD087409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{485077}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.3022    5.2508    0.0000 C   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -6.3241    8.4895    0.0000 O   0  0
   -5.7187    9.8619    0.0000 C   0  0
   -4.2264    9.7103    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
  3 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20089

> <plate>
PLATE 012

> <well>
B13

> <supplier_cmpd_name>
Methylophiopogonanone A

> <ctcr_id>
12851

> <supplier_cmpd_id>
T5S1262

> <smiles>
CC1=C(C2=C(C(=C1O)C)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methylophiopogonanone A",74805-92-8,74805928,Methylophiopogonanone-A,MethylophiopogonanoneA,SCHEMBL6341028,MFCD11111461,FT-0775826,FT0775826,Y0135,Q-100806,Q100806,T5S1262}

> <pdid>
PD124299

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5319741}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 10 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20090

> <plate>
PLATE 012

> <well>
B14

> <supplier_cmpd_name>
Ethyl caffeate

> <ctcr_id>
12852

> <supplier_cmpd_id>
T3S0013

> <smiles>
CCOC(=O)C=CC1=CC(=C(C=C1)O)O

> <pd_targets>
{DPP4,POL,TTR,ALOX5}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Protease,Hydrolase,Oxidoreductase,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases",Transthyretin,"Eicosanoid turnover","SC: Serine (S) Peptidases",Lipoxygenases,"S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Peptide hormone metabolism","Signaling by GPCR","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","GPCR downstream si
gnalling","Biosynthesis of specialized proresolving mediators (SPMs)",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs"
,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","The canonical retinoid cycle in rods (twilight vision)","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester","2Propenoic acid, 3(3,4dihydroxyphenyl), ethyl ester","ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate","ethyl 3(3,4dihydroxyphenyl)prop2enoate","
3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester","3(3,4Dihydroxyphenyl)acrylic acid ethyl ester",ANW-44844,ANW44844,MCULE-2639296166,MCULE2639296166,AK-88790,AK88790,DB-054945,DB054945,FT-0641085,FT
0641085,FT-0776724,FT0776724,"ethyl 3-(3'","ethyl 3(3'",4',T3S0013,"Ethyl caffeate"}

> <pdid>
PD088000

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{66883}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.3022    5.2508    0.0000 C   0  0
   -2.6030    5.9994    0.0000 C   0  0
   -2.6083    7.4994    0.0000 C   0  0
   -3.9099    8.2449    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0
   -5.2011    5.9904    0.0000 C   0  0
   -3.8995    5.2449    0.0000 C   0  0
   -6.5102    8.2336    0.0000 O   0  0
   -7.8056    7.4773    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 22 23  1  0
  3 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20091

> <plate>
PLATE 012

> <well>
B15

> <supplier_cmpd_name>
Methylophiopogonanone B

> <ctcr_id>
12853

> <supplier_cmpd_id>
T5S1261

> <smiles>
CC1=C(C2=C(C(=C1O)C)OCC(C2=O)CC3=CC=C(C=C3)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL572124,FT-0775825,FT0775825,"5,7-dihydroxy-6,8-dimethyl-3-(4-methoxybenzyl)chroman-4-one","5,7dihydroxy6,8dimethyl3(4methoxybenzyl)chroman4one",T5S1261,"Methylophiopogonanone B"}

> <pdid>
PD125460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5319742}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0  1  0  0  0
   -2.1651    4.7500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5981    7.5000    0.0000 C   0  0
   -1.2991    8.2500    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 C   0  0  1  0  0  0
    1.2990    6.7500    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
    1.2990    9.7500    0.0000 C   0  0
   -0.0001   10.5000    0.0000 C   0  0  2  0  0  0
    0.0030   12.0008    0.0000 O   0  0
   -1.2948   12.7547    0.0000 C   0  0  2  0  0  0
   -2.5944   12.0056    0.0000 O   0  0
   -3.8929   12.7564    0.0000 C   0  0  2  0  0  0
   -5.1925   12.0073    0.0000 C   0  0
   -3.8920   14.2564    0.0000 C   0  0  2  0  0  0
   -5.1905   15.0073    0.0000 O   0  0
   -2.5924   15.0056    0.0000 C   0  0  2  0  0  0
   -2.5945   16.5064    0.0000 O   0  0
   -3.8949   17.2558    0.0000 C   0  0  2  0  0  0
   -5.1919   16.5022    0.0000 O   0  0
   -6.4930   17.2486    0.0000 C   0  0  2  0  0  0
   -7.7891   16.4918    0.0000 C   0  0
   -7.7828   14.9919    0.0000 O   0  0
   -6.4972   18.7486    0.0000 C   0  0  1  0  0  0
   -7.7984   19.4949    0.0000 O   0  0
   -5.2003   19.5022    0.0000 C   0  0  2  0  0  0
   -5.2045   21.0022    0.0000 O   0  0
   -3.8992   18.7559    0.0000 C   0  0  1  0  0  0
   -2.6023   19.5095    0.0000 O   0  0
   -1.2939   14.2548    0.0000 C   0  0  1  0  0  0
    0.0056   15.0040    0.0000 O   0  0
   -1.2991    9.7500    0.0000 C   0  0  2  0  0  0
   -1.2624   11.2495    0.0000 C   0  0
   -2.5626    8.9784    0.0000 C   0  0
   -3.4524    9.4348    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.4641    1.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  9  8  1  1
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15  9  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
 31 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 29  1  0
 38 39  1  1
 27 40  1  0
 40 21  1  0
 40 41  1  1
 19 42  1  0
 42 14  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 10 46  1  0
 46  6  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 49 50  1  1
 49 51  1  0
 51  5  1  0
 51 52  1  1
 52 53  1  0
 51 54  1  0
 54 55  1  0
 55  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20092

> <plate>
PLATE 012

> <well>
B16

> <supplier_cmpd_name>
Saikosaponin B1

> <ctcr_id>
12854

> <supplier_cmpd_id>
T3912

> <smiles>
C[C@]5(C)CC6=C7C=C[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@@]3(C)CO)[C@]7(C)C[C@H](O)[C@@]6(CO)CC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"saikosaponin B1",58558-08-0,58558080,"saikosaponin B",SCHEMBL7518825,CHEMBL3613729,HY-N0247,HYN0247,ZINC85643348,AKOS025311526,P555,CS-0008278,CS0008278,N1888,558S080,Q-100676,Q100676,T3810,T3912,"S
aikosaponin B2","Saikosaponin B1"}

> <pdid>
PD065011

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9875547}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    6.4894    0.7588    0.0000 O   0  0
    6.4939   -0.7412    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0  1  0  0  0
    3.8967   -0.7484    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.6012   -3.0004    0.0000 C   0  0  2  0  0  0
    1.3034   -3.7525    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0  1  0  0  0
    3.9038   -5.2484    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0  2  0  0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20093

> <plate>
PLATE 012

> <well>
B17

> <supplier_cmpd_name>
Aloin B

> <ctcr_id>
7516

> <supplier_cmpd_id>
T5S1177

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <pd_targets>
{EPHX2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Barbaloin,aloin,1415-73-2,1415732,"Aloin A","Barbaloin A",Aloinum,UNII-648RW354S9,UNII648RW354S9,"Aloin (Mixture of A and B)",CHEBI:2991,MFCD00151160,"Aloin (BAN)",648RW354S9,DSSTox_CID_25967,DSSToxC
ID25967,DSSTox-CID-25967,"DSSTox CID 25967","10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone","10(1',5'Anhydroglucosyl)aloeemodin9anthrone",NSC631263,10-Glucopyranosyl-,10Glucopyranosyl,T2742,T5S1177
,T0176,S2375,Aloin,"Aloin B"}

> <pdid>
PD001478

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{12305761}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 68  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243   -1.0595    0.0000 C   0  0
   -7.4982   -2.2786    0.0000 C   0  0  1  0  0  0
   -6.6088   -3.4865    0.0000 C   0  0  2  0  0  0
   -7.4810   -4.7043    0.0000 C   0  0  1  0  0  0
   -8.9106   -4.2499    0.0000 C   0  0  1  0  0  0
   -8.9202   -2.7499    0.0000 O   0  0
  -10.4297   -4.5369    0.0000 O   0  0
  -10.9948   -5.9264    0.0000 C   0  0
  -10.0741   -7.1105    0.0000 C   0  0  1  0  0  0
   -8.5882   -6.9052    0.0000 C   0  0
   -8.0230   -5.5157    0.0000 C   0  0
  -10.6392   -8.5000    0.0000 C   0  0
   -7.0081   -6.1278    0.0000 C   0  0
   -5.3399   -4.4931    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  2  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  2  0  0  0
    6.4971    0.7365    0.0000 C   0  0  1  0  0  0
    5.2007    1.4910    0.0000 C   0  0
    5.2059    2.9909    0.0000 O   0  0
    7.8010    1.4797    0.0000 O   0  0
    9.0971    0.7230    0.0000 C   0  0
   10.4014    1.4639    0.0000 C   0  0  1  0  0  0
   11.6952    0.7050    0.0000 C   0  0  1  0  0  0
   11.6848   -0.7950    0.0000 C   0  0  2  0  0  0
   10.3806   -1.5360    0.0000 C   0  0  1  0  0  0
    9.0868   -0.7770    0.0000 O   0  0
   10.3737   -2.5360    0.0000 C   0  0
   12.9787   -1.5539    0.0000 O   0  0
   12.9994    1.4460    0.0000 O   0  0
   10.4118    2.9639    0.0000 O   0  0
    7.7876   -1.5211    0.0000 O   0  0
    7.7803   -3.0219    0.0000 C   0  0  2  0  0  0
    6.5608   -3.8733    0.0000 O   0  0
    7.0144   -5.3030    0.0000 C   0  0  2  0  0  0
    8.5144   -5.3134    0.0000 C   0  0  1  0  0  0
    8.9878   -3.8901    0.0000 C   0  0  1  0  0  0
    9.9392   -3.5820    0.0000 O   0  0
    9.3877   -6.5330    0.0000 O   0  0
    6.1229   -6.5072    0.0000 C   0  0
    4.6325   -6.3379    0.0000 O   0  0
    5.1821   -3.0098    0.0000 C   0  0
    3.8794   -3.7535    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
  9 11  1  1
  8 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  1
 17 16  1  1
 18 17  1  1
 18 14  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 24 27  1  1
 19 28  1  6
 14 29  1  1
  2 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 35 38  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  6
 42 46  1  1
 41 47  1  6
 40 48  1  6
 34 49  1  6
 50 49  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 50  1  0
 54 55  1  6
 53 56  1  1
 52 57  1  6
 57 58  1  0
 33 59  1  1
 59 60  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20094

> <plate>
PLATE 012

> <well>
B18

> <supplier_cmpd_name>
Chonglou Saponin II

> <ctcr_id>
12855

> <supplier_cmpd_id>
T3894

> <smiles>
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H](C1O)OC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1O[C@H]([C@@H](
[C@H]1O)O)CO)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514790,T3894,"Chonglou Saponin II"}

> <pdid>
PD065156

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 32  0  0  0  0            999 V2000
    4.8693    0.4478    0.0000 C   0  0
    4.3654    1.8606    0.0000 C   0  0
    5.3374    3.0031    0.0000 C   0  0
    2.9000    2.1200    0.0000 C   0  0
    1.5400    2.9300    0.0000 C   0  0
    3.1600    4.0800    0.0000 O   0  0
    0.2000    2.1200    0.0000 C   0  0
    0.2000    0.5600    0.0000 C   0  0
   -1.4400    2.1200    0.0000 O   0  0
   -1.1200   -0.1900    0.0000 C   0  0
   -2.5000    0.5600    0.0000 C   0  0
   -3.8700   -0.1900    0.0000 C   0  0
   -3.8700   -1.8000    0.0000 C   0  0
   -2.5000   -2.5800    0.0000 C   0  0
   -1.1200   -1.8000    0.0000 C   0  0
    0.2000   -2.5800    0.0000 C   0  0
    1.5400   -1.8000    0.0000 C   0  0
    1.5400   -0.1900    0.0000 C   0  0
    2.9000    0.5600    0.0000 C   0  0
    4.1916   -0.2027    0.0000 O   0  0
    3.3900   -1.2200    0.0000 O   0  0
   -2.7300   -3.8100    0.0000 C   0  0
   -4.1700   -3.9100    0.0000 O   0  0
   -4.8300   -2.6400    0.0000 C   0  0
   -6.3040   -2.3621    0.0000 O   0  0
   -1.1342    1.3099    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  8  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
 18 21  1  0
 21 17  1  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 10 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20095

> <plate>
PLATE 012

> <well>
B19

> <supplier_cmpd_name>
Triptonide

> <ctcr_id>
12856

> <supplier_cmpd_id>
T5S1058

> <smiles>
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{73465-88-0,73465880,AC1L8X7E,DTXSID70331010,G.A.B.-32,G.A.B.32,NSC347781,NSC-347781,LS-14779,LS14779,T5S1058,Triptonide}

> <pdid>
PD012244

> <targets>
{Others,Apoptosis,Autophagy,Wnt,²-catenin}

> <classes>
{Others,Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{434304}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
   -1.3103    5.2459    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 25 31  1  1
 24 32  1  6
 23 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20096

> <plate>
PLATE 012

> <well>
B20

> <supplier_cmpd_name>
Oroxylin A 7-O-beta-D-glucuronide

> <ctcr_id>
12857

> <supplier_cmpd_id>
T3891

> <smiles>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxylin A glucoronide",36948-76-2,36948762,Oroxyloside,"Oroxylin A 7-O-beta-D-glucuronide","Oroxylin A 7ObetaDglucuronide","Oroxylin A 7-o-glucuronide","Oroxylin A 7oglucuronide",UNII-O84RM2NAEQ,UN
IIO84RM2NAEQ,"Oroxylin A-7-O-glucuronide","Oroxylin A7Oglucuronide","Oroxylin A 7-glucuronide","Oroxylin A 7glucuronide",O84RM2NAEQ,"oroxylin 7-O-beta-D-glucuronide","oroxylin 7ObetaDglucuronide",T389
1}

> <pdid>
PD064988

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14655552}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 66  0  0  0  0            999 V2000
   -2.6974   -4.3869    0.0000 C   0  0
   -1.8647   -3.1393    0.0000 C   0  0
   -0.6672   -3.8834    0.0000 C   0  0
   -0.6672   -5.1152    0.0000 C   0  0
    0.7784   -6.1331    0.0000 C   0  0
    1.8220   -5.5343    0.0000 C   0  0
    2.8912   -6.1331    0.0000 C   0  0
    2.8912   -7.3392    0.0000 C   0  0
    1.8220   -7.9294    0.0000 C   0  0
    0.7784   -7.3392    0.0000 N   0  0
    1.8220   -4.6362    0.0000 C   0  0
    0.6277   -3.7286    0.0000 O   0  0
    5.6370   -3.5755    0.0000 O   0  0
    5.6370   -1.9588    0.0000 C   0  0
    4.5250   -0.6929    0.0000 C   0  0
    2.6260    0.0000    0.0000 C   0  0
    2.6431    1.0863    0.0000 C   0  0
    1.5482    1.7108    0.0000 C   0  0
    0.5132    1.0863    0.0000 C   0  0
   -0.5389    1.7108    0.0000 C   0  0
   -1.6167    1.1206    0.0000 C   0  0
   -1.6167   -0.1026    0.0000 C   0  0
   -0.5817   -0.7356    0.0000 C   0  0
    0.5132   -0.1369    0.0000 C   0  0
    1.5482   -0.7527    0.0000 C   0  0
    1.5746   -2.2546    0.0000 O   0  0
    2.8865   -2.9835    0.0000 C   0  0
    2.9122   -4.4833    0.0000 O   0  0
    4.1728   -2.2118    0.0000 C   0  0
    0.5303   -1.4456    0.0000 O   0  0
   -0.5806    0.7644    0.0000 C   0  0
   -1.9149   -1.4229    0.0000 O   0  0
   -2.9767   -1.0008    0.0000 O   0  0
   -2.9767   -2.3437    0.0000 C   0  0
   -4.3107   -3.0296    0.0000 O   0  0
   -2.9093    1.8879    0.0000 O   0  0
   -4.2186    1.1542    0.0000 C   0  0
   -4.2373   -0.3457    0.0000 O   0  0
   -5.5091    1.9204    0.0000 C   0  0
   -6.8692    1.3186    0.0000 C   0  0
   -7.8569    2.4475    0.0000 O   0  0
   -7.0886    3.7357    0.0000 C   0  0
   -5.6259    3.4031    0.0000 C   0  0
   -0.5142    3.2142    0.0000 O   0  0
   -1.8009    3.9867    0.0000 C   0  0
   -1.7762    5.4865    0.0000 O   0  0
   -3.1123    3.2586    0.0000 C   0  0
    1.0232    2.4981    0.0000 C   0  0
    2.5004    2.7631    0.0000 O   0  0
    3.0104    4.1746    0.0000 C   0  0
    4.4869    4.4395    0.0000 O   0  0
    2.0432    5.3212    0.0000 C   0  0
    2.0321    3.1341    0.0000 O   0  0
    1.0439    4.2637    0.0000 C   0  0
    1.5270    5.6838    0.0000 O   0  0
   -0.4275    3.9724    0.0000 C   0  0
    4.1338    1.2844    0.0000 O   0  0
    5.1478    2.3909    0.0000 C   0  0
    6.6125    2.0671    0.0000 O   0  0
    4.6964    3.8214    0.0000 C   0  0
    3.6781   -1.9309    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 15  1  0
 23 31  1  0
 23 32  1  0
 22 33  1  0
 33 34  1  0
 34  2  1  0
 34 35  2  0
 21 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 39  1  0
 20 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 19 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 18 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 17 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 15 61  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20097

> <plate>
PLATE 012

> <well>
B21

> <supplier_cmpd_name>
Wilforgine

> <ctcr_id>
12858

> <supplier_cmpd_id>
T5S1054

> <smiles>
CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wilforgine,37239-47-7,37239477,HY-N1072,HYN1072,CS-0016360,CS0016360,T5S1054}

> <pdid>
PD124296

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14108469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -4.9198   -3.2411    0.0000 C   0  0
   -4.9001   -4.4243    0.0000 C   0  0  2  0  0  0
   -5.6232   -5.2574    0.0000 C   0  0  1  0  0  0
   -7.1209   -5.1614    0.0000 C   0  0
   -8.0316   -6.3473    0.0000 C   0  0
   -9.5185   -6.1493    0.0000 C   0  0
  -10.0905   -4.7626    0.0000 C   0  0
  -11.5774   -4.5646    0.0000 O   0  0
   -9.1756   -3.5739    0.0000 C   0  0
   -9.7450   -2.1853    0.0000 O   0  0
   -8.8284   -0.9980    0.0000 C   0  0
   -7.6887   -3.7719    0.0000 C   0  0
   -5.0395   -6.1353    0.0000 C   0  0  1  0  0  0
   -4.6546   -8.1159    0.0000 C   0  0
   -2.2561   -7.5943    0.0000 O   0  0
   -2.6418   -5.7783    0.0000 C   0  0  1  0  0  0
   -3.9906   -6.4346    0.0000 O   0  0
   -3.4689   -4.7890    0.0000 C   0  0
   -2.6696   -3.5197    0.0000 O   0  0
   -4.2064   -5.3878    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  3
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 14  1  0
 13 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 12  1  0
 28 29  2  0
 26 30  1  0
 30 10  1  6
 30 23  1  0
  9 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35  2  1  0
 35  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20098

> <plate>
PLATE 012

> <well>
B22

> <supplier_cmpd_name>
Silydianin

> <ctcr_id>
12859

> <supplier_cmpd_id>
T3880

> <smiles>
Oc5cc(O)cc6O[C@H](C3=C[C@@H]2[C@@H](c1ccc(O)c(OC)c1)[C@H]4CO[C@@](O)(C2=O)[C@@H]34)[C@@H](O)C(=O)c56

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Silydianin,29782-68-1,29782681,ZINC31159723,AKOS037514842,T3880}

> <pdid>
PD014565

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5321311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.5914    0.4163    0.0000 C   0  0
    5.8987    0.4725    0.0000 C   0  0
    7.1279   -0.6247    0.0000 C   0  0
    6.4175   -1.8742    0.0000 C   0  0
    5.2907   -0.7203    0.0000 N   0  0
    5.7410    1.0509    0.0000 C   0  0
    6.5025    1.9437    0.0000 C   0  0
    7.3530    3.1657    0.0000 C   0  0
    6.7141    4.5228    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20099

> <plate>
PLATE 012

> <well>
C3

> <supplier_cmpd_name>
Cinchonine

> <ctcr_id>
2965

> <supplier_cmpd_id>
T0012

> <smiles>
OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

> <pd_targets>
{AMPC,MAPT,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytoc
hrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP2D6}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{CINCHONIDINE,cinchonine,Cinchovatine,485-71-2,485712,alpha-Quinidine,alphaQuinidine,118-10-5,118105,Cinchonan-9-ol,Cinchonan9ol,GNF-PF-5411,GNFPF5411,MLS002637808,NSC5364,.alpha.-Quinidine,.alpha.Qui
nidine,alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol,alpha(5Vinyl2quinuclidinyl)4quinolinemethanol,(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmetha,(5ethenyl1azabicyclo(2.2.2)octan2y
l)quinolin4ylmetha,S2282,Cinchonidine}

> <pdid>
PD001557

> <targets>
{Others,Parasite,Serotonin Transporter}

> <classes>
{Others,Anti-infection,Neuronal Signaling}

> <pubchem_cids>
{2757}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   12.9019    0.0313    0.0000 C   0  0
   11.4019    0.0261    0.0000 C   0  0
   10.5245   -1.1905    0.0000 O   0  0
    9.0971   -0.7319    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
   10.5161    1.2366    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
  6 21  2  0
 21 22  1  0
 22 23  2  0
 23  4  1  0
 23 24  1  0
 24  2  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20100

> <plate>
PLATE 012

> <well>
C4

> <supplier_cmpd_name>
SB-334867

> <ctcr_id>
8202

> <supplier_cmpd_id>
T6140

> <smiles>
Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1

> <pd_targets>
{HCRTR2,HTR2C,MAPT,MAPK1,CYP3A4,CYP1A2,HTR2B,ADORA2A,HCRTR1,KMT2A,MEN1,CYP2C19,CYP2D6,ALDH1A1,TP53}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Kinase,"Cytochrome P450",Reader,Oxidoreductase,"Peptide recept
or (family A GPCR)","Small molecule receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Short peptide receptor (fam
ily A GPCR)","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome
 P450 family 2D","Orexin receptor","Serotonin receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Adenosine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6",
"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Orexin receptors","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 famil
y","CYP1 family","Adenosine receptors","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,Disease,"Cell Cycle","Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Biol
ogical oxidations","Infectious disease","Cell Cycle Checkpoints","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Leishmania infection","G1/S DNA Damage Checkpoints","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA re
ceptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Etha
nol oxidation","p53-Dependent G1/S DNA damage checkpoint","Peptide ligand-binding receptors","Amine ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma 
membrane","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Orexin and neuropeptides FF and QRFP bind 
to their respective receptors","Serotonin receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-d
ealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Stabilization of p53","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the
 E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HCRTR1,HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{B33486,792173-99-0,792173990,SB-334867,SB334867,"1-(2-methylbenzo(d)oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea","1(2methylbenzo(d)oxazol6yl)3(1,5naphthyridin4yl)urea",249889-64-3,249889643,"SB-334867
 free base","SB334867 free base","SB 334867","SB-334867 (free base)","SB334867 (free base)","SB334867A free base",N-(2-methyl-6-benzoxazolyl)-N'-1,N(2methyl6benzoxazolyl)N'1,5-naphthyridin-4-yl-Urea,5
naphthyridin4ylUrea,T6140,S7585}

> <pdid>
PD012915

> <targets>
{"OX Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{6604926}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -2.2720   -3.9206    0.0000 C   0  0
   -1.1263   -2.9524    0.0000 C   0  0
   -1.2362   -1.4565    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    0.3304   -3.3102    0.0000 C   0  0
    0.7659   -4.7456    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.2065    1.5006    0.0000 C   0  0
    5.9714    2.7909    0.0000 C   0  0
    5.9726    0.2111    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.2369    0.4005    0.0000 O   0  0
    0.0011    3.0002    0.0000 C   0  0
    6.4989   -2.2502    0.0000 O   0  0
    2.6000   -0.5000    0.0000 O   0  0
   -0.9524    0.4088    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20  4  1  0
 20 21  2  0
 19 22  1  0
 11 23  1  0
  8 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20101

> <plate>
PLATE 012

> <well>
C5

> <supplier_cmpd_name>
7-beta-Hydroxylathyrol

> <ctcr_id>
12860

> <supplier_cmpd_id>
T2S2018

> <smiles>
CC1CC2(C(C1O)C(C(=C)C(CC3C(C3(C)C)C=C(C2=O)C)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETAHYDROXYLATHYRO,7-beta-Hydroxylathyrol,7betaHydroxylathyrol,34208-98-5,34208985,7(c)micro-Hydroxylathyrol,7(c)microHydroxylathyrol,BCP11005,"7beta-Hydroxylathyrol;7-Hydroxylathyrol; 7-beta-Hydroxy
lathyrol","7betaHydroxylathyrol;7Hydroxylathyrol; 7betaHydroxylathyrol",T2S2018}

> <pdid>
PD071315

> <targets>
{P-gp?(P-glycoprotein)}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73820869}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    8.9999   -4.1240    0.0000 Cl  0  0
    6.4992   -0.7414    0.0000 C   0  0
    5.2010   -1.4929    0.0000 N   0  0
    3.8999   -0.7448    0.0000 C   0  0
    3.8977    0.7552    0.0000 O   0  0
    2.6010   -1.4966    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -2.6056  -10.5019    0.0000 F   0  0
   -0.0078  -10.5008    0.0000 F   0  0
   -1.3064  -11.2511    0.0000 F   0  0
    2.6062   -2.9975    0.0000 C   0  0
    1.3096   -3.7521    0.0000 C   0  0
    1.3147   -5.2521    0.0000 C   0  0
    2.6163   -5.9977    0.0000 C   0  0
    3.9128   -5.2433    0.0000 C   0  0
    3.9077   -3.7433    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20  7  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20102

> <plate>
PLATE 012

> <well>
C6

> <supplier_cmpd_name>
Almorexant

> <ctcr_id>
8209

> <supplier_cmpd_id>
T2613

> <smiles>
Cl.CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3ccc(cc3)C(F)(F)F)c4ccccc4

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
{HCRTR1,HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{"Almorexant HCl","Almorexant hydrochloride",913358-93-7,913358937,"Almorexant (hydrochloride)",UNII-O4Z94D9A99,UNIIO4Z94D9A99,O4Z94D9A99,"act-078573 hydrochloride","act078573 hydrochloride","913358-9
3-7(Almorexant HCl),  871224-64-5 (Almorexant).","913358937(Almorexant HCl),  871224645 (Almorexant).",C29H32ClF3N2O3,SCHEMBL1935015,AOB87736,BC,T2613,S2160,Almorexant}

> <pdid>
PD046478

> <targets>
{OX Receptor,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25227440}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 N   0  3
   10.4029   -2.9841    0.0000 C   0  0
   11.7005   -2.2321    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   15.5011    0.0000    0.0000 C   0  0
   14.2019   -0.7496    0.0000 N   0  0
   16.8004    0.7496    0.0000 S   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 21 22  1  0
 23 24  3  0
 23 25  1  0
M  CHG  2   2   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20103

> <plate>
PLATE 012

> <well>
C7

> <supplier_cmpd_name>
Sinapine thiocyanate

> <ctcr_id>
12861

> <supplier_cmpd_id>
T3392

> <smiles>
C[N+](C)(C)CCOC(=O)/C=C/c1cc(c(cc1OC)O)OC.C(#N)[S-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3392,"Sinapine thiocyanate"}

> <pdid>

> <targets>
{P-gp?(P-glycoprotein)}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{73554029}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 O   0  0
    1.7928   -8.3210    0.0000 N   0  0
    0.3114   -8.4537    0.0000 C   0  0
   -0.0055   -9.9198    0.0000 C   0  0
    1.2909  -10.6743    0.0000 C   0  0
    2.4091   -9.6745    0.0000 C   0  0  1  0  0  0
    3.8765   -9.9769    0.0000 C   0  0
    4.3485  -11.4007    0.0000 O   0  0
    4.8744   -8.8559    0.0000 N   0  0
    6.3443   -9.1587    0.0000 C   0  0
    6.8140  -10.5833    0.0000 C   0  0
    8.2826  -10.8889    0.0000 C   0  0
    9.2815   -9.7699    0.0000 C   0  0
    8.8119   -8.3453    0.0000 C   0  0
    7.3433   -8.0397    0.0000 C   0  0
    6.8735   -6.6144    0.0000 C   0  0
    5.4055   -6.3063    0.0000 C   0  0
    4.9381   -4.8810    0.0000 C   0  0
    5.9388   -3.7636    0.0000 C   0  0
    7.4069   -4.0715    0.0000 C   0  0
    7.8742   -5.4969    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20104

> <plate>
PLATE 012

> <well>
C8

> <supplier_cmpd_name>
TCS 1102

> <ctcr_id>
12862

> <supplier_cmpd_id>
T2710

> <smiles>
Cn1c2ccccc2nc1SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1c1ccccc1

> <pd_targets>
{HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TCS 1102",916141-36-1,916141361,TCS1102,CHEMBL429848,TCS-1102,GTPL9304,SCHEMBL2707045,EX-A281,EXA281,AMY16242,4089AH,BDBM50374441,MFCD18086894,ZINC29128227,AKOS024457815,CS-1923,CS1923,NCGC00370975-
03,NCGC0037097503,HY-10900,HY10900,"TCS-1102, >=98 (HPLC)","TCS1102, >=98 (HPLC)",T2710}

> <pdid>
PD012913

> <targets>
{OX1,OX2,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{11960895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -0.4131   -0.5338    0.0000 C   0  0
    1.0856   -0.5676    0.0000 C   0  0  1  0  0  0
    0.3078   -1.8492    0.0000 O   0  0
    1.8659   -1.9175    0.0000 C   0  0  2  0  0  0
    3.3040   -1.5823    0.0000 C   0  0  2  0  0  0
    4.7367   -2.0817    0.0000 C   0  0  1  0  0  0
    4.8924   -0.6625    0.0000 C   0  0
    6.1783    0.1098    0.0000 O   0  0
    3.5181   -0.1137    0.0000 C   0  0
    3.0840    1.2516    0.0000 C   0  0
    3.9023    2.4294    0.0000 C   0  0  2  0  0  0
    2.7032    3.2694    0.0000 C   0  0  2  0  0  0
    1.5277    2.2506    0.0000 C   0  0
    1.9486    0.7391    0.0000 C   0  0
    4.0425    3.9085    0.0000 C   0  0
    3.4241    5.2751    0.0000 C   0  0
    5.5384    3.7975    0.0000 C   0  0
    2.4200   -1.1355    0.0000 C   0  0
    4.7608   -3.5645    0.0000 C   0  0
    3.3325   -4.0226    0.0000 C   0  0  1  0  0  0
    2.4554   -2.8057    0.0000 C   0  0  2  0  0  0
    1.3167   -3.7799    0.0000 O   0  0
    1.0691   -5.2602    0.0000 C   0  0
    2.2270   -6.2138    0.0000 O   0  0
   -0.3362   -5.7869    0.0000 C   0  0
   -0.5837   -7.2671    0.0000 C   0  0
   -1.9876   -7.7956    0.0000 C   0  0
   -2.2320   -9.2756    0.0000 C   0  0
   -1.0724  -10.2272    0.0000 C   0  0
    0.3314   -9.6988    0.0000 C   0  0
    0.5758   -8.2188    0.0000 C   0  0
    2.8635   -5.4474    0.0000 C   0  0
    3.7777   -3.2419    0.0000 O   0  0
    4.2892   -4.6529    0.0000 C   0  0
    3.3242   -5.8013    0.0000 O   0  0
    5.7661   -4.9148    0.0000 C   0  0
    0.8460   -3.0144    0.0000 O   0  0
   -0.6172   -2.6802    0.0000 C   0  0
   -1.6383   -3.7790    0.0000 O   0  0
   -1.0586   -1.2467    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  1  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 11  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  6
  6 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
  4 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20105

> <plate>
PLATE 012

> <well>
C9

> <supplier_cmpd_name>
Euphorbia factor L1

> <ctcr_id>
13274

> <supplier_cmpd_id>
T2S0410

> <smiles>
C1[C@@]2(O1)[C@H]([C@@H]1[C@@](C(=O)/C(=C\[C@@H]3[C@H](CC2)C3(C)C)/C)(C[C@@H]([C@@H]1OC(=O)Cc1ccccc1)C)OC(=O)C)OC(=O)C

> <pd_targets>
{MAPT,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine
 protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UPHORBIASTEROI,Euphorbiasteroid,"Euphorbia factor L1",28649-59-4,28649594,76376-43-7,76376437,s9410,AKOS037515097,ZINC169295078}

> <pdid>
PD065411

> <targets>
{Others,AMPK}

> <classes>
{Others,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{101306826}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    3.8888   -6.7533    0.0000 O   0  0
    5.1900   -6.0066    0.0000 N   0  0
    5.1876   -7.5074    0.0000 C   0  0
    6.4839   -8.2622    0.0000 C   0  0
    6.4785   -9.7622    0.0000 C   0  0
    5.1768  -10.5075    0.0000 C   0  0
    3.8804   -9.7528    0.0000 C   0  0
    3.8859   -8.2528    0.0000 C   0  0
    2.5764  -10.4958    0.0000 N   0  0
    1.2805   -9.7389    0.0000 C   0  0
   -0.0235  -10.4819    0.0000 C   0  0
   -1.3195   -9.7249    0.0000 N   0  0
   -2.6234  -10.4680    0.0000 C   0  0
   -2.6315  -11.9679    0.0000 O   0  0
   -3.9194   -9.7110    0.0000 C   0  0
   -5.2238  -10.4517    0.0000 C   0  0
   -6.5175   -9.6925    0.0000 C   0  0
   -6.5069   -8.1926    0.0000 C   0  0
   -5.2026   -7.4518    0.0000 C   0  0
   -3.9089   -8.2110    0.0000 C   0  0
   -7.8218  -10.4333    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 36 40  1  0
 15 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20106

> <plate>
PLATE 012

> <well>
C10

> <supplier_cmpd_name>
Orexin 2 Receptor Agonist

> <ctcr_id>
12864

> <supplier_cmpd_id>
T3177

> <smiles>
c1(cccc(c1)C(=O)N(C)C)c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1cc(ccc1)C)OC

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orexin 2 Receptor Agonist",1796565-52-0,1796565520,"1796565 52 0",CHEMBL3623075,VC-5220,VC5220,"VC 5220",Nag26,"Nag 26",GTPL9305,SCHEMBL18138813,BCP17168,EX-A1216,EXA1216,"EX A1216",MDK-5220,MDK5220
,"MDK 5220",BDBM50121214,AKOS030526668,ZINC473136423,ABM-565520,ABM565520,"ABM 565520",CS-5456,CS5456,"CS 5456",SB19183,"MDK-5220(Orexin-2 receptor a","MDK5220(Orexin2 receptor a","MDK 5220(Orexin 2 r
eceptor a",T3177}

> <pdid>
PD051488

> <targets>
{O2XR,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR/G Protein,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{91810287}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 N   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    1.3071   -9.7511    0.0000 C   0  0
    2.6050  -10.5032    0.0000 C   0  0
    2.6026  -12.0032    0.0000 C   0  0
    1.3024  -12.7512    0.0000 C   0  0
    0.0046  -11.9991    0.0000 C   0  0
    0.0069  -10.4991    0.0000 C   0  0
    3.9005  -12.7552    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20107

> <plate>
PLATE 012

> <well>
C11

> <supplier_cmpd_name>
HPGDS-inhibitor-1

> <ctcr_id>
12865

> <supplier_cmpd_id>
T1804

> <smiles>
C1CN(CCC1NC(=O)c1cnc(cc1)c1cc(ccc1)F)CC(F)(F)F

> <pd_targets>
{HPGDS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PGDSINHIBITOR,1033836-12-2,1033836122,"HPGDS inhibitor 1",HPGDS-inhibitor-1,HPGDSinhibitor1,"6-(3-fluorophenyl)-N-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)nicotinamide","6(3fluorophenyl)N(1(2,2,2trifl
uoroethyl)piperidin4yl)nicotinamide",MDK36122,CHEMBL1233897,"HPGDS Inhibitor I",SCHEMBL2070457,C19H19F4N3O,AOB6613,EX-A349,EXA349,HMS3740M17,BCP27743,3355,T1804}

> <pdid>
PD012946

> <targets>
{hPGDS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{24991044}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0  1  0  0  0
   -7.7984    1.4932    0.0000 N   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6975    0.7386    0.0000 C   0  0
  -12.9965    1.4886    0.0000 C   0  0
  -12.9966    2.9886    0.0000 N   0  0
  -11.6976    3.7386    0.0000 C   0  0
  -10.3985    2.9887    0.0000 C   0  0
   -6.4976   -0.7554    0.0000 C   0  0
   -7.7964   -1.5058    0.0000 C   0  0
   -6.4973   -2.2554    0.0000 C   0  0
   -5.1985   -1.5054    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  3
 14  3  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20108

> <plate>
PLATE 012

> <well>
C12

> <supplier_cmpd_name>
TCS-OX2-29

> <ctcr_id>
12866

> <supplier_cmpd_id>
T4965

> <smiles>
COC1=C(OC)C=C2CN(CCC2=C1)C(=O)[C@@H](NCC1=CC=NC=C1)C(C)(C)C

> <pd_targets>
{HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
{HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{CSOX22,TCS-OX2-29,TCSOX229,"TCS OX2 29",372523-75-6,372523756,CHEMBL142009,"compound 29 (PMID: 14643355)",KB-11822,KB11822,1610882-30-8,1610882308,SCHEMBL264626,GTPL4038,EX-A1454,EXA1454,BDBM50136694
,s6717,ZINC52607342,CS-5761,CS5761,NCGC00370876-01,NCGC0037087601,BS-17144,BS17144,HY-100452,HY100452,Q12747053,T4965}

> <pdid>
PD050164

> <targets>
{OX2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{10408514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    7.3227   -3.0588    0.0000 C   0  0
    6.4433   -1.8436    0.0000 C   0  0
    7.9354   -1.6898    0.0000 C   0  0
    7.0565   -0.4746    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5135    8.2356    0.0000 C   0  0
   -6.5212    9.7357    0.0000 C   0  0
   -7.8240   10.4791    0.0000 C   0  0
   -9.1192    9.7226    0.0000 C   0  0
   -9.1116    8.2226    0.0000 C   0  0
   -7.8088    7.4792    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 12 29  2  0
 29 30  1  0
 30 31  2  0
 31 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20109

> <plate>
PLATE 012

> <well>
C13

> <supplier_cmpd_name>
hPGDS-IN-1

> <ctcr_id>
12867

> <supplier_cmpd_id>
T2681

> <smiles>
CC(C)(O)c1nc(no1)c1cc(CNC(=O)c2cnc(nc2)c2ccccn2)ccc1

> <pd_targets>
{HPGDS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{PGDSIN,1234708-04-3,1234708043,hPGDS-IN-1,hPGDSIN1,SAR191801,SCHEMBL2493135,CHEMBL3963991,EX-A565,EXA565,BDBM250506,BCP12499,MFCD28963902,ZINC72315458,AKOS026750600,CS-5139,CS5139,DA-46977,DA46977,HY
-12791,HY12791,QC-11746,QC11746,FT-0700140,FT0700140,A14444,"US9469627, 1","SAR-191801; SAR 191801;hPGDS-IN-1","SAR191801; SAR 191801;hPGDSIN1",T2681}

> <pdid>
PD056156

> <targets>
{hPGDS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{46700750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  7 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20110

> <plate>
PLATE 012

> <well>
C14

> <supplier_cmpd_name>
Deferidone

> <ctcr_id>
2846

> <supplier_cmpd_id>
T1565

> <smiles>
CN1C=CC(=O)C(=C1C)O

> <pd_targets>
{KDM4E,DOHH,FFP,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification","Gamma carboxylation","hypusine formation and arylsulfatase activation","Hypusine synthesis from eIF5A-lysine"}

> <broad_targets>
{UGT1A6}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{deferiprone,30652-11-0,30652110,"3-Hydroxy-1,2-dimethyl-4(1H)-pyridone","3Hydroxy1,2dimethyl4(1H)pyridone",Ferriprox,"3-hydroxy-1,2-dimethylpyridin-4(1H)-one","3hydroxy1,2dimethylpyridin4(1H)one",CP2
0,"1,2-dimethyl-3-hydroxy-4-pyridone","1,2dimethyl3hydroxy4pyridone","1,2-Dimethyl-3-hydroxypyrid-4-one","1,2Dimethyl3hydroxypyrid4one","1,2-Dimethyl-3-hydroxypyridine-4-one","1,2Dimethyl3hydroxypyrid
ine4one",4(1H)-Pyri,4(1H)Pyri,T1565,SAM001247015,Deferidone,CPD000059136}

> <pdid>
PD001143

> <targets>
{Ferroptosis,HCV}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{2972}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 B   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -0.0032   10.4997    0.0000 C   0  0
    1.3460    9.8740    0.0000 S   0  0
    2.3535   10.9853    0.0000 C   0  0
    3.8448   10.8234    0.0000 O   0  0
    1.6080   12.2869    0.0000 N   0  0
    0.1397   11.9801    0.0000 C   0  0
   -0.9775   12.9810    0.0000 O   0  0
    2.2193   13.6548    0.0000 C   0  0
    1.3396   14.8707    0.0000 C   0  0
    1.9495   16.2411    0.0000 C   0  0
    1.0678   17.4546    0.0000 C   0  0
   -0.4240   17.2978    0.0000 C   0  0
   -1.0340   15.9275    0.0000 C   0  0
   -0.1523   14.7140    0.0000 C   0  0
   -1.3057   18.5113    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20111

> <plate>
PLATE 012

> <well>
C15

> <supplier_cmpd_name>
HA130

> <ctcr_id>
11716

> <supplier_cmpd_id>
T2646

> <smiles>
B(O)(O)c1cc(ccc1)COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)F

> <pd_targets>
{ENPP2}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase}

> <pathway_chembl>
{Enzymes,"LPA synthesis"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Vitamin B5 (pantothenate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{HA130,"HA 130",1229652-21-4,1229652214,HA-130,CHEMBL1173670,SCHEMBL12710189,EX-A1545,EXA1545,BDBM50322724,"HA 150",MFCD20926343,AKOS024458027,ZINC170132987,CS-5177,CS5177,AS-55864,AS55864,HY-19329,HY
19329,EC-000.2536,EC000.2536,J-004878,J004878,T2646}

> <pdid>
PD012265

> <targets>
{ATX (autotaxin),Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46911532}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
   10.2999    2.2500    0.0000 C   0  0
   10.2999    0.7500    0.0000 C   0  0
    9.0007    0.0004    0.0000 O   0  0
   11.5999    0.0000    0.0000 N   0  0
   12.8999    0.7500    0.0000 C   0  0
   14.1999    0.0000    0.0000 C   0  0
   14.1999   -1.5000    0.0000 O   0  0
   15.4992    0.7496    0.0000 O   0  0
   33.5886    0.3829    0.0000 N   0  0
   32.2883   -0.3648    0.0000 C   0  0
   32.2861   -1.8648    0.0000 N   0  0
   30.9901    0.3883    0.0000 C   0  0
   30.9900    1.8883    0.0000 C   0  0
   29.6910    2.6383    0.0000 C   0  0
   28.3920    1.8883    0.0000 C   0  0
   27.0907    2.6360    0.0000 N   0  0
   25.7920    1.8837    0.0000 N   0  0
   24.4907    2.6315    0.0000 N   0  0
   23.1920    1.8792    0.0000 C   0  0
   21.8903    2.6246    0.0000 C   0  0
   20.5939    1.8701    0.0000 C   0  0
   20.5991    0.3701    0.0000 C   0  0
   21.9007   -0.3754    0.0000 C   0  0
   23.1971    0.3791    0.0000 C   0  0
   19.3035   -0.3875    0.0000 C   0  0
   18.0006    0.3558    0.0000 N   0  0
   19.3108   -1.8874    0.0000 N   0  0
   28.3920    0.3883    0.0000 C   0  0
   29.6910   -0.3617    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 23 36  1  0
 36 37  2  0
 37 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20112

> <plate>
PLATE 012

> <well>
C16

> <supplier_cmpd_name>
Diminazene Aceturate

> <ctcr_id>
4337

> <supplier_cmpd_id>
T1145

> <smiles>
CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diminazene aceturate","Diminazene diaceturate",908-54-3,908543,berenil,"Diminazene (aceturate)",Beronal,Bevenil,"Diminazene (diaceturate)",UNII-JI8SAD85NO,UNIIJI8SAD85NO,CHEBI:82615,JI8SAD85NO,"Di-(
4-amidinophenyl)-triazine-(N-1,3)-diaceturate","Di(4amidinophenyl)triazine(N1,3)diaceturate",C22H29N9O6,CHEMBL380216,D,T1145,S4104,"Diminazene Aceturate"}

> <pdid>

> <targets>
{Others,Angiotensin-converting Enzyme (ACE),Parasite}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284544}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0  2  0  0  0
   -5.1929   -1.4954    0.0000 O   0  0
   -6.4894   -0.7410    0.0000 C   0  0  2  0  0  0
   -6.4811    0.7598    0.0000 C   0  0
   -5.1785    1.5035    0.0000 O   0  0
   -7.7910   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7320    0.0000 O   0  0
   -7.7962   -2.9865    0.0000 C   0  0  2  0  0  0
   -9.0978   -3.7320    0.0000 O   0  0
   -6.4997   -3.7410    0.0000 C   0  0  1  0  0  0
   -6.5050   -5.2410    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 25  2  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20113

> <plate>
PLATE 012

> <well>
C17

> <supplier_cmpd_name>
Oroxin A

> <ctcr_id>
12868

> <supplier_cmpd_id>
T5S0788

> <smiles>
O=C3C=C(Oc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c(O)c23)c4ccccc4

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,MAPT,ALD,HPGD,IMPA1,HSD17B10,KDM4E,FFP,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Reader,Hydrolase,Eraser,Transferase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Inositol phosphate turnover","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Inositol phosphate metabolism","Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators 
(SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Ethanol oxidation","Activation of NMDA receptors and postsynaptic even
ts","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin A",57396-78-8,57396788,baicalein-7-o-glucoside,baicalein7oglucoside,"baicalein 7-O-glucoside","baicalein 7Oglucoside","Biacalein 7-O-glucoside","Biacalein 7Oglucoside","Baicalein 7-O-glucopyr
anoside","Baicalein 7Oglucopyranoside",CHEMBL516858,SCHEMBL6238244,"baicalein 7-O-beta-D-glucoside","baicalein 7ObetaDglucoside",DTXSID70904521,HY-N2025,HYN2025,ZINC5223934,8196AH,MFCD22125001,T5S0788
}

> <pdid>
PD087921

> <targets>
{Others,Glucosidase,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   -4.5994    1.4036    0.0000 C   0  0
   -4.3061   -0.0674    0.0000 C   0  0
   -2.8850   -0.5501    0.0000 N   0  0
   -2.5915   -2.0220    0.0000 C   0  0
   -3.7192   -3.0111    0.0000 O   0  0
   -1.1704   -2.5046    0.0000 C   0  0
   -0.8770   -3.9765    0.0000 C   0  0
    0.5441   -4.4592    0.0000 C   0  0
    0.8376   -5.9310    0.0000 C   0  0
    2.2587   -6.4137    0.0000 C   0  0
    2.5521   -7.8856    0.0000 C   0  0
    3.9707   -8.3673    0.0000 C   0  0
    4.4293   -9.7955    0.0000 C   0  0
    3.5434  -11.0060    0.0000 O   0  0
    5.9293   -9.8007    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0
    7.8232   -7.9087    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20114

> <plate>
PLATE 012

> <well>
C18

> <supplier_cmpd_name>
Bimatoprost

> <ctcr_id>
2674

> <supplier_cmpd_id>
T2538

> <smiles>
CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc2ccccc2

> <pd_targets>
{PTGFR,AKR1C3,ABCB11,PTGER1,PTGER3}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Lipid-like ligand receptor 
(family A GPCR)","ABCB subfamily","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","ATP-binding cassette transporter family","Prostanoid receptors","Prostaglandin synthases","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Eicosanoid ligand-binding receptors","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AKR1C3,PTGER1,PTGER3,PTGFR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{155206-00-1,155206001,"15(R)-17-phenyl trinor Prostaglandin F2alpha ethyl amide","15(R)17phenyl trinor Prostaglandin F2alpha ethyl amide",1163135-92-9,1163135929,"15-epi Bimatoprost","15epi Bimatopro
st","5-Trans Bimatoprost","5Trans Bimatoprost",HMS3654B06,AK173142,FT-0650396,FT0650396,FT-0663117,FT0663117,FT-0663118,FT0663118,A809623,S1407,Bimatoprost}

> <pdid>
PD009654

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53393954}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  5  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    6.4000    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  CHG  2   4  -1   7   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20115

> <plate>
PLATE 012

> <well>
C19

> <supplier_cmpd_name>
Sodium Dichloroacetate

> <ctcr_id>
11768

> <supplier_cmpd_id>
T3604

> <smiles>
C(C(=O)[O-])(Cl)Cl.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium dichloroacetate",2156-56-1,2156561,"sodium 2,2-dichloroacetate","sodium 2,2dichloroacetate","Dichloroacetic acid sodium salt","ACETIC ACID, DICHLORO-, SODIUM SALT","ACETIC ACID, DICHLORO, SOD
IUM SALT",Ceresine,DCA,MFCD00070489,CPC-211,CPC211,"Sodium dichloroacetate (USAN)",UNII-42932X67B5,UNII42932X67B5,NCGC00167845-0,NCGC001678450,T3604,Sodium Dichloroacetate,"Sodium Dichloroacetate"}

> <pdid>

> <targets>
{PDK,Apoptosis,NKCC,PDHK,Reactive Oxygen Species}

> <classes>
{PI3K/Akt/mTOR signaling,Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{517326}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 N   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.5939   -6.0054    0.0000 C   0  0
   -2.5893   -7.5054    0.0000 C   0  0
   -3.8859   -8.2595    0.0000 N   0  0
   -5.1873   -7.5137    0.0000 C   0  0
   -5.1921   -6.0137    0.0000 C   0  0
   -3.8955   -5.2596    0.0000 C   0  0
   -3.9003   -3.7587    0.0000 C   0  0
   -5.2013   -3.0121    0.0000 F   0  0
   -2.6034   -3.0050    0.0000 F   0  0
   -3.9044   -2.2587    0.0000 F   0  0
   -6.4840   -8.2678    0.0000 N   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
    2.6035   -5.9971    0.0000 N   0  0
    2.6084   -7.4972    0.0000 C   0  0
    3.9098   -8.2430    0.0000 C   0  0
    5.2064   -7.4889    0.0000 O   0  0
    5.2017   -5.9889    0.0000 C   0  0
    3.9002   -5.2430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20116

> <plate>
PLATE 012

> <well>
C20

> <supplier_cmpd_name>
PI3K-IN-2

> <ctcr_id>
12869

> <supplier_cmpd_id>
T2265

> <smiles>
C1COCCN1c1nc(c2cnc(cc2C(F)(F)F)N)nc(n1)N1CCOCC1

> <pd_targets>
{PI4KB,PIK3C2B,MTOR,PIK3C3,PIK3CD,PIK3CG,PIK3CA,PIK3CB,PRKDC,PIK3R1,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"1-phosphatidylinositol 4-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related 
kinases (PIKK) family","Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Metabolism of lipids","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cytokine 
Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Phospholipid metabolism","Generic Transcription Pathway","Signali
ng by Insulin receptor","Signaling by Interleukins","Signaling by FGFR in disease","Cytosolic sensors of pathogen-associated DNA","PI Metabolism","Transcriptional Regulation by TP53","Insulin receptor
 signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","STING mediated induction of host immune responses","Synthesis of PIPs at the Golgi membrane","S
ynthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","IRS-mediated signalling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","IRF3-mediated induction of typ
e I IFN","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{I3KIN,Bimiralisib,PQR309,1225037-39-7,1225037397,PI3K-IN-2,PI3KIN2,PQR-309,"Bimiralisib free base","5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine","5(4,6dimorpholino1,3,5
triazin2yl)4(trifluoromethyl)pyridin2amine",NCB5,UNII-6Z3QHB00LB,UNII6Z3QHB00LB,6Z3QHB00LB,CHEMBL4084907,"1225037-39-7 (free base)","1225037397 (free base)","Bimiralisib (PQR309)",T2265}

> <pdid>
PD049358

> <targets>
{pPKB,pS6}

> <classes>
{Others,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{58507717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    8.8671    7.0482    0.0000 N   0  0
    7.4093    6.6952    0.0000 C   0  0
    6.9849    5.2556    0.0000 C   0  0
    8.0193    4.1692    0.0000 O   0  0
    5.5263    4.9023    0.0000 N   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 F   0  0
    3.9242   -5.8772    0.0000 F   0  0
    5.4155   -6.0369    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
 21 30  2  0
 30 17  1  0
 14 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20117

> <plate>
PLATE 012

> <well>
C21

> <supplier_cmpd_name>
Osu-03012

> <ctcr_id>
5641

> <supplier_cmpd_id>
T2466

> <smiles>
NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F

> <pd_targets>
{PDPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PDPK1}

> <broad_moa>
{"phosphoinositide dependent kinase inhibitor"}

> <synonyms>
{"SU03012 (AR12",OSU-03012,OSU03012,742112-33-0,742112330,AR-12,AR12,"OSU 03012","OSU-03012 (AR-12)","OSU03012 (AR12)","PDK1 inhibitor AR-12","PDK1 inhibitor AR12",UNII-EX3O2Q61UV,UNIIEX3O2Q61UV,"AR 1
2",EX3O2Q61UV,CHEMBL1650595,"742112-33-0 (free base)","742112330 (free base)","AR-12 (OSU-03012)","AR12 (OSU03012)",PubChem22592,MLS006010170,SCHEMBL570472,GTPL8005,T2466,S1106,Osu-03012}

> <pdid>
PD011134

> <targets>
{PDK-1}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10027278}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  0  0            999 V2000
   -3.3714  -16.8012    0.0000 C   0  0
   -2.3698  -15.6846    0.0000 C   0  0
   -0.9021  -15.9942    0.0000 C   0  0
   -1.9038  -17.1104    0.0000 C   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -4.3031  -13.9482    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 O   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 P   0  0
   -0.2945   -9.4794    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.2306   -8.8601    0.0000 O   0  0
   -4.2338   -9.9763    0.0000 C   0  0
   -5.7023   -9.6666    0.0000 O   0  0
   -6.7056  -10.7828    0.0000 C   0  0
   -6.2403  -12.2088    0.0000 O   0  0
   -8.1741  -10.4731    0.0000 C   0  0
   -9.1767  -11.5887    0.0000 C   0  0
   -8.6394   -9.0471    0.0000 C   0  0
   -9.6416  -10.1628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20118

> <plate>
PLATE 012

> <well>
C22

> <supplier_cmpd_name>
Adefovir dipivoxil

> <ctcr_id>
6150

> <supplier_cmpd_id>
T1675

> <smiles>
CC(C)(C)C(=O)OCO[P](=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C

> <pd_targets>
{FFP,ABCB11,SLC22A6,P}

> <pathway_gtopdb>
{Enzyme,Transporter,Transferase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation 
and anion transporters"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)
"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine comp
ounds","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Organic anion transport","Synthesis of bile acids and bile salts via 7
alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{142340-99-6,142340996,Hepsera,Preveon,"Adefovir pivoxil","bis-POM PMEA","bisPOM PMEA","GS 0840",GS-0840,GS0840,"GS 840",GS-840,GS840,"Adefovir dipivoxyl",UNII-U6Q8Z01514,UNIIU6Q8Z01514,"Adefovir dipi
voxil (USAN)",9-(2-((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)e,9(2((Bis((pivaloyloxy)methoxy)phosphinyl)methoxy)e,T1675,S1718,"Adefovir dipivoxil","Adefovir Dipivoxil"}

> <pdid>
PD000101

> <targets>
{Others,Reverse Transcriptase,HBV}

> <classes>
{Microbiology,Anti-infection}

> <pubchem_cids>
{60871}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5883    3.2495    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0
    1.2718    0.5973    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
    0.0578    1.2718    0.0000 C   0  0
    0.9343    2.4890    0.0000 O   0  0
    0.8286    0.3661    0.0000 N   0  0
    2.7362   -0.4625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20119

> <plate>
PLATE 012

> <well>
D3

> <supplier_cmpd_name>
N-Methylcytisine

> <ctcr_id>
12870

> <supplier_cmpd_id>
T5S0994

> <smiles>
CN1CC2CC(C1)C3=CC=CC(=O)N3C2

> <pd_targets>
{CHRNA4,CHRNB2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLCYTISIN,N-Methylcytisine,NMethylcytisine,Caulophylline,Caulophyllin,"CYTISINE, 3-METHYL-","CYTISINE, 3METHYL",63699-79-6,63699796,12-Methylcytisine,12Methylcytisine,486-86-2,486862,NSC34656,CHE
MBL66191,CHEBI:3474,"CYTISINE, 12-METHYL-","CYTISINE, 12METHYL","Cytisine, 3-methyl","Cytisine, 3methyl",SCHEMBL10105087,BDBM50474187,NSC-34656,AKOS030541865,NCI60,T5S0994}

> <pdid>
PD087713

> <targets>
{Others,nAChR}

> <classes>
{Others,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{234566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
   15.6047   -4.4747    0.0000 C   0  0
   14.3042   -3.7273    0.0000 C   0  0
   13.0055   -4.4796    0.0000 C   0  0
   11.7042   -3.7319    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.1016   -2.2364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8995    0.7554    0.0000 C   0  0
    5.1990    1.5062    0.0000 C   0  0
    5.1995    3.0070    0.0000 C   0  0
    6.4990    3.7578    0.0000 C   0  0
    6.4995    5.2578    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 13  1  0
 22 23  1  6
 11 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20120

> <plate>
PLATE 012

> <well>
D4

> <supplier_cmpd_name>
Lobetyolin

> <ctcr_id>
12871

> <supplier_cmpd_id>
T3825

> <smiles>
C\C=C\C#CC#CC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514727,ZINC252506571,T3825,Lobetyolin}

> <pdid>

> <targets>
{Others,Apoptosis,Xanthine Oxidase}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{102004441}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 46  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 C   0  0
   -0.0156   -5.9928    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0  2  0  0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -8.9911    2.2531    0.0000 O   0  0
   -9.7396    3.5539    0.0000 C   0  0
   -8.9874    4.8516    0.0000 C   0  0
  -11.2396    3.5570    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  3  1  0
  9 10  1  1
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 20  1  0
 29 24  1  0
 29 30  1  6
 27 31  1  6
 31 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  1  6
 35 36  2  3
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 35  1  0
 17 41  1  0
 41 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20121

> <plate>
PLATE 012

> <well>
D5

> <supplier_cmpd_name>
Oleandrin

> <ctcr_id>
150

> <supplier_cmpd_id>
T5S0890

> <smiles>
CO[C@@H]1C[C@@H](OC(C)[C@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(C)=O)C6=CC(=O)OC6)C2

> <pd_targets>
{NOTCH1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Notch receptors"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of glycosylation","Diseases associated with O-glycosylation of proteins","Defective LFNG causes SCDO3"}

> <broad_targets>
{}

> <broad_moa>
{"Na/K-ATPase inhibitor"}

> <synonyms>
{Spectrum_001327,Spectrum001327,Spectrum-001327,"Spectrum 001327",Spectrum2_001173,Spectrum2001173,Spectrum2-001173,"Spectrum2 001173",KBioSS_001807,KBioSS001807,KBioSS-001807,"KBioSS 001807",SPBio_00
1185,SPBio001185,SPBio-001185,"SPBio 001185",KBio2_001807,KBio2001807,KBio2-001807,"KBio2 001807",KBio2_004375,KBio2004375,KBio2-004375,"KBio2 004375",KBio2_006943,KBio2006943,KBio2-006943,"KBio2 0069
43",CCG-38372,CCG38372,T5S0890,1501209,Oleandrin,OLEANDRIN}

> <pdid>
PD040549

> <targets>
{}

> <classes>
{"NF-kappaB blocker"}

> <pubchem_cids>
{6710681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -5.1962   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20122

> <plate>
PLATE 012

> <well>
D6

> <supplier_cmpd_name>
Bellidifolin

> <ctcr_id>
12872

> <supplier_cmpd_id>
T3822

> <smiles>
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O

> <pd_targets>
{CDK5,MAOA}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase CDK family","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Catecholamine turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cyclin-dependent kinase (CDK) family","CDK5 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","Generic Transcription Pathway","Phase I - Functionalization of compounds","Transcriptional Regu
lation by TP53","Amine Oxidase reactions","Regulation of TP53 Activity","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Regulation of TP53 Activity through Phosphorylation"
}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bellidifolin,2798-25-6,2798256,"1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one","1,5,8Trihydroxy3methoxy9Hxanthen9one",Bellidifoline,Bellidifolium,"Xanthen-9-one, 3-methoxy-1,5,8-trihydroxy-","Xanthen9o
ne, 3methoxy1,5,8trihydroxy","3-Methoxy-1,5,8-trihydroxyxanthone","3Methoxy1,5,8trihydroxyxanthone",CHEBI:3008,CHEMBL185776,1,5,8-Trihydroxy-3-methoxy-xanthen-9-o,8Trihydroxy3methoxyxanthen9o,T3822}

> <pdid>
PD064978

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281623}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -7.7934    6.0030    0.0000 O   0  0
   -7.7913    7.5030    0.0000 C   0  0
   -7.7943    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12  3  1  0
  8 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 16 21  1  0
 21 22  1  0
 15 23  1  0
  4 24  1  0
 24 25  1  0
M  CHG  1   7   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20123

> <plate>
PLATE 012

> <well>
D7

> <supplier_cmpd_name>
Columbamine

> <ctcr_id>
12873

> <supplier_cmpd_id>
T5S0803

> <smiles>
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Columbamine,3621-36-1,3621361,UNII-7T4808FEJW,UNII7T4808FEJW,7T4808FEJW,CHEMBL400345,Columbamin;Dehydroisocorypalmine,CHEBI:15920,"3,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2-
ol","3,9,10trimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7ium2ol","Columbamine iodide",2-hydroxy-3,2hydroxy3,9,10-trimethoxy-5,10trimethoxy5,6-dihydrois,6dihydrois,T5S0803}

> <pdid>
PD087707

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0  2  0  0  0
   -1.9915    4.2792    0.0000 C   0  0
   -2.9969    5.3923    0.0000 O   0  0
   -4.3663    4.7800    0.0000 C   0  0  2  0  0  0
   -5.6673    5.5280    0.0000 C   0  0
   -7.0132    4.8770    0.0000 C   0  0
   -8.2535    5.7206    0.0000 C   0  0
   -8.1431    7.2165    0.0000 C   0  0
   -9.1806    8.2988    0.0000 O   0  0
   -8.4712    9.6205    0.0000 C   0  0
   -6.9951    9.3543    0.0000 O   0  0
   -6.7924    7.8689    0.0000 C   0  0
   -5.5521    7.0253    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
 10  6  1  6
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 10  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20124

> <plate>
PLATE 012

> <well>
D8

> <supplier_cmpd_name>
L-asarinin

> <ctcr_id>
3613

> <supplier_cmpd_id>
T3765

> <smiles>
C1Oc2ccc(cc2O1)[C@@H]3OC[C@H]4[C@@H]3CO[C@@H]4c5ccc6OCOc6c5

> <pd_targets>
{CYP4F2,CYP2C19,CYP2C9,CYP2D6,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 4","Cytochrome P450 family 4F","Cytochrome P450 4F2","Other cytosolic protein","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 
family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP4 family","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Eicosanoids,"Neuronal System","Metabolism of lipids","Transmission across 
Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA 
receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream o
f NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{"SARININ (",Episesamin,Asarinin,"ASARININ (-)","ASARININ ()",l-asarinin,lasarinin,UNII-C3RVX72NMG,UNIIC3RVX72NMG,133-05-1,133051,C3RVX72NMG,133-03-9,133039,1-Asarinine,1Asarinine,l-asarinin/(-)-asari
nin,lasarinin/()asarinin,(+)-Episesamin,(+)Episesamin,(-)-Episesamin,()Episesamin,"NSC 31773","Asarinin, (+)-","Asarinin, (+)",Spectrum_001556,Spectrum001556,Spectrum-001556,"Spectrum 001556",SpecPlus
_000958,SpecPlus000958,SpecPlus-000958,"SpecPlus 000958",AI3-00810,AI300810,AI3-21202,AI321202,Sp,T3765,T5S1959,T2919,1504180,L-asarinin,Sesamin}

> <pdid>
PD020839

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{101612}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 19  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20125

> <plate>
PLATE 012

> <well>
D9

> <supplier_cmpd_name>
Bergamotine

> <ctcr_id>
12874

> <supplier_cmpd_id>
T5S0669

> <smiles>
CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

> <pd_targets>
{BACE1,LEF,CYP2B4,CYP3A5,CYP2D6,CYP2B1,CYP3A4,CYP2C9,CYP2E1,CYP2B6,TSHR,TDP1,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Aspartic protease","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 3","Pep
tide receptor (family A GPCR)","Aspartic protease AA clan","Metallo protease MAE clan","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","
Cytochrome P450 family 2E","Glycohormone receptor","Aspartic protease A1A subfamily","Metallo protease M34 family","Cytochrome P450 2B4","Cytochrome P450 3A5","Cytochrome P450 2D6","Cytochrome P450 2B
1","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2E1","Cytochrome P450 2B6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","G protein-coupled receptors","AA: Aspartic (A) Peptidases","CYP3 family","CYP2 family: drug metabolising subset","Glycoprotein hormon
e receptors","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,Metabolism,"DNA Repair","Amyloid fiber formation","Infectious disease","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Uptake and act
ions of bacterial toxins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Uptake and f
unction of anthrax toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-infl
ammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5-((2Z)-3,7-dimethylocta-2,6-dienyloxy)furano(3,2-g)chromen-2-one","5((2Z)3,7dimethylocta2,6dienyloxy)furano(3,2g)chromen2one",BCP31566,AKOS030242912,MCULE-6745019112,MCULE6745019112,"5-Geranoxypsor
alen;Bergamottin; Bergaptin","5Geranoxypsoralen;Bergamottin; Bergaptin",NCI60_038939,NCI60038939,NCI60-038939,"NCI60 038939",DB-055804,DB055804,FT-0630368,FT0630368,T5S0669,Bergamotine}

> <pdid>
PD060933

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
   -7.0052   -3.6366    0.0000 O   0  0
   -5.7100   -2.8800    0.0000 C   0  0  2  0  0  0
   -4.3800   -3.6300    0.0000 C   0  0
   -3.0609   -4.3441    0.0000 C   0  0
   -5.6944   -4.3528    0.0000 C   0  0
   -3.0700   -2.8800    0.0000 C   0  0  2  0  0  0
   -1.7500   -3.6300    0.0000 C   0  0
   -0.4300   -2.8800    0.0000 C   0  0
   -0.4300   -1.3800    0.0000 C   0  0  1  0  0  0
    0.4359   -1.8801    0.0000 C   0  0
    0.8700   -0.6300    0.0000 C   0  0  2  0  0  0
    0.8733   -1.6300    0.0000 C   0  0
    2.1900   -1.3800    0.0000 C   0  0
    3.4900   -0.6300    0.0000 C   0  0
    3.4900    0.8900    0.0000 C   0  0  1  0  0  0
    4.7920    0.1451    0.0000 C   0  0
    4.8000    1.6600    0.0000 C   0  0  1  0  0  0
    6.4700    2.6800    0.0000 O   0  0
    5.1500    5.0500    0.0000 C   0  0
    5.4986    6.5089    0.0000 O   0  0
    3.4900    3.9300    0.0000 C   0  0  2  0  0  0
    2.6994    5.2048    0.0000 C   0  0
    4.8000    3.1600    0.0000 C   0  0
    2.1700    3.1800    0.0000 C   0  0
    2.1900    1.6400    0.0000 C   0  0  1  0  0  0
    0.8700    0.8700    0.0000 C   0  0
   -0.4300    1.6200    0.0000 C   0  0
   -1.7500    0.8700    0.0000 C   0  0
   -1.7500   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.0700   -1.3800    0.0000 C   0  0  1  0  0  0
   -4.3800   -0.6300    0.0000 C   0  0
   -5.7100   -1.3800    0.0000 C   0  0
   -3.0675    0.1200    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 17  1  0
 21 24  1  0
 25 24  1  6
 25 15  1  0
 25 26  1  0
 26 11  1  0
 26 27  2  3
 27 28  1  0
 29 28  1  1
 29  9  1  0
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32  2  1  0
 30 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20126

> <plate>
PLATE 012

> <well>
D10

> <supplier_cmpd_name>
Wilforlide A

> <ctcr_id>
12875

> <supplier_cmpd_id>
T3382

> <smiles>
O[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)[C@H]6OC(=O)[C@](C)(C6)C[C@H]5C4=CC[C@@H]3[C@]2(CC1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Wilforlide A",84104-71-2,84104712,UNII-JW7QMP68BC,UNIIJW7QMP68BC,JW7QMP68BC,"3-epiabruslactone A","3epiabruslactone A",Wilforlide-A,WilforlideA,CHEMBL484424,SCHEMBL2400908,EBD4321,DTXSID601004388,HY
-N0476,HYN0476,MFCD00272168,s6428,ZINC31459237,AKOS025311465,CS-3763,CS3763,N2832,V0711,3-Hydroxy-22,3Hydroxy22,29-epoxyolean-,29epoxyolean,T3382}

> <pdid>
PD000122

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{158477}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 29  0  0  0  0            999 V2000
    3.4049   -4.2703    0.0000 C   0  0
    2.6400   -2.9800    0.0000 N   0  0
    2.6400   -1.6300    0.0000 C   0  0
    1.4700   -0.9500    0.0000 C   0  0
    0.3000   -1.6300    0.0000 C   0  0
   -1.2300   -1.4900    0.0000 C   0  0
   -1.6500    0.0200    0.0000 C   0  0
   -0.3700    0.8500    0.0000 C   0  0
    0.8800    0.2100    0.0000 C   0  0
    1.4700   -2.3400    0.0000 C   0  0
    0.3000   -2.9800    0.0000 C   0  0
   -1.1800   -3.3700    0.0000 C   0  0
   -2.0200   -2.0900    0.0000 O   0  0
   -1.6700    1.6900    0.0000 C   0  0
   -3.1700    1.2900    0.0000 C   0  0
   -4.2600    2.3800    0.0000 C   0  0
   -3.8700    3.8800    0.0000 C   0  0
   -2.3700    4.2800    0.0000 C   0  0
   -1.2700    3.1900    0.0000 C   0  0
    0.2600    3.2700    0.0000 N   0  0
    0.8200    1.8300    0.0000 C   0  0
    2.2713    1.4509    0.0000 O   0  0
    2.1850   -2.2708    0.0000 C   0  0
    1.6586   -3.1210    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  8 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 22  2  0
  4 23  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20127

> <plate>
PLATE 012

> <well>
D11

> <supplier_cmpd_name>
Gelsemine

> <ctcr_id>
12876

> <supplier_cmpd_id>
T5S0662

> <smiles>
CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C

> <pd_targets>
{AMPC,GLRB,GLRA1,GLRA2,GLRA3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Ligand-gated ion channel","Glycine receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Glycine receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GELSEMINE,Gelsemin,509-15-9,509159,SCHEMBL4279911,CHEMBL1979576,NSC-21729,NSC21729,FT-0698496,FT0698496,Q5530505,T5S0662,Gelsemine}

> <pdid>
PD053383

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{279057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  1  0
 22 27  1  1
 21 28  1  6
 20 29  1  1
 12 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20128

> <plate>
PLATE 012

> <well>
D12

> <supplier_cmpd_name>
Cynaroside

> <ctcr_id>
12877

> <supplier_cmpd_id>
T3376

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

> <pd_targets>
{NA,L3MBTL1,DYRK1A,XDH,TNF,IL2,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Hydrolase,Reader,Kinase,Oxidoreductase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","CMGC protein kinase group","CMGC protei
n kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamil
y"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,"Immune System","DNA Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of nucleotides","Cytokine Signaling in Immune system","DNA
 Double-Strand Break Repair","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Signaling by Interleukins","Nonhomologous End-Joining (NHEJ)","Transcriptio
nal Regulation by TP53","G0 and Early G1","Purine catabolism","Interleukin-10 signaling","Transcriptional regulation by RUNX1","Regulation of TP53 Activity","RUNX1 and FOXP3 control the development of
 regulatory T lymphocytes (Tregs)","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cynaroside,Luteoloside,5373-11-5,5373115,"Luteolin 7-glucoside","Luteolin 7glucoside",Luteolin-7-glucoside,Luteolin7glucoside,Cinaroside,Luteolin-7-O-glucoside,Luteolin7Oglucoside,"Luteolin 7-O-gluco
side","Luteolin 7Oglucoside",Glucoluteolin,7-Glucoluteolin,7Glucoluteolin,7-Glucosylluteolin,7Glucosylluteolin,"Luteolin 7-monoglucoside","Luteolin 7monoglucoside","Luteolin 7-O-beta-D-glucoside","Lut
eolin 7ObetaDglucoside",T3376}

> <pdid>
PD056577

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280637}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 N   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -4.7909    2.5025    0.0000 C   0  0
   -4.4790    3.9697    0.0000 C   0  0
   -3.0524    4.4332    0.0000 C   0  0
   -1.9377    3.4295    0.0000 C   0  0
   -2.2503    1.9635    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.7352    2.7794    0.0000 C   0  0
    2.2352    2.7833    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  8  1  0
 16  4  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  1  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
  4 22  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20129

> <plate>
PLATE 012

> <well>
D13

> <supplier_cmpd_name>
Koumine

> <ctcr_id>
12878

> <supplier_cmpd_id>
T5S0661

> <smiles>
CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Koumine,1358-76-5,1358765,SCHEMBL16375039,T5S0661}

> <pdid>
PD071335

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5318846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  4  9  1  0
  3 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20130

> <plate>
PLATE 012

> <well>
D14

> <supplier_cmpd_name>
Protocatechualdehyde

> <ctcr_id>
12879

> <supplier_cmpd_id>
T3018

> <smiles>
c1cc(c(cc1C=O)O)O

> <pd_targets>
{PPO2,ALD,KDM4E,FFP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Dihydroxybenzaldehyde","3,4Dihydroxybenzaldehyde",Protocatechualdehyde,139-85-5,139855,"PROTOCATECHUIC ALDEHYDE","Rancinamycin IV","Benzaldehyde, 3,4-dihydroxy-","Benzaldehyde, 3,4dihydroxy","3,
4-Dihydroxybenzenecarbonal","3,4Dihydroxybenzenecarbonal","4-Formyl-1,2-dihydroxybenzene","4Formyl1,2dihydroxybenzene","3,4-dihydroxy-benzaldehyde","3,4dihydroxybenzaldehyde",4-Formyl,4Formyl,T3018}

> <pdid>
PD071988

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    8.5038    6.4359    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.5741    4.6944    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    2.1730    3.7552    0.0000 C   0  0
    2.6372    5.1816    0.0000 O   0  0
    0.7056    3.4444    0.0000 O   0  0
    6.0321    7.2358    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 19 27  1  0
 11 28  1  0
 10 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
  2 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20131

> <plate>
PLATE 012

> <well>
D15

> <supplier_cmpd_name>
Dehydrotrametenolic acid

> <ctcr_id>
12880

> <supplier_cmpd_id>
T5S0620

> <smiles>
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{29220-16-4,29220164,FT-0775589,FT0775589,T5S0620,"Dehydrotrametenolic acid"}

> <pdid>
PD071336

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73193775}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 O   0  0
   -0.0029   -7.5031    0.0000 C   0  0
   -2.6011   -7.5008    0.0000 O   0  0
   -3.9012   -8.2490    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  1  0
 25  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20132

> <plate>
PLATE 012

> <well>
D16

> <supplier_cmpd_name>
Crebanine

> <ctcr_id>
12881

> <supplier_cmpd_id>
T2S2215

> <smiles>
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Crebanine,Crebanin,25127-29-1,25127291,L-crebanine,Lcrebanine,"8,9-Dimethoxy-1,2-(methylenedioxy)aporphine","8,9Dimethoxy1,2(methylenedioxy)aporphine",CHEMBL604339,DTXSID80947989,AKOS032948508,"1,2-m
ethylenedioxy-8,9-dimethoxyaporphine","1,2methylenedioxy8,9dimethoxyaporphine",FT-0776744,FT0776744,"Aporphine, 8,9-dimethoxy-1,2-(methylenedioxy)- (8CI)","Aporphine, 8,9dimethoxy1,2(methylenedioxy) (
8CI)",T2S2215}

> <pdid>
PD087195

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{159999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -7.7934    1.5030    0.0000 O   0  0
   -7.7913    3.0039    0.0000 C   0  0
   -9.0877    3.7584    0.0000 C   0  0
   -9.0825    5.2584    0.0000 C   0  0
   -7.7809    6.0039    0.0000 C   0  0
   -6.4845    5.2495    0.0000 C   0  0
   -6.4897    3.7495    0.0000 O   0  0
   -5.1806    5.9927    0.0000 C   0  0
   -3.8852    5.2364    0.0000 O   0  0
   -7.7757    7.5039    0.0000 O   0  0
  -10.3790    6.0129    0.0000 O   0  0
  -10.3894    3.0130    0.0000 O   0  0
   -7.7762    0.0304    0.0000 C   0  0
   -6.4600   -2.2496    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12  2  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
 14 29  1  0
 14 30  1  0
  7 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20133

> <plate>
PLATE 012

> <well>
D17

> <supplier_cmpd_name>
Sec-O-Glucosylhamaudol

> <ctcr_id>
12882

> <supplier_cmpd_id>
T5S0581

> <smiles>
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ECOGLUCOSYLHAMAUDO,80681-44-3,80681443,AK169954,T5S0581,Sec-O-Glucosylhamaudol}

> <pdid>
PD087693

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{77912638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    3.8992   -3.7443    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  3 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20134

> <plate>
PLATE 012

> <well>
D18

> <supplier_cmpd_name>
Naringenin chalcone

> <ctcr_id>
12883

> <supplier_cmpd_id>
T2S2173

> <smiles>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O

> <pd_targets>
{MAPT,FTL,CHRNA7,CYP3A4,KMT2A,MEN1,ALOX5,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel","Cytochrome P450",Reader,Oxidoreductase,"Nicotinic acetylcholine receptor","Cyt
ochrome P450 family 3",Bromodomain,"Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Cytochrome P450","Eicosanoid turnover","Nicotinic acetylcholine receptors","CYP3 family",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport",Metabolism,"Transmission across Chemical Synapses","Membrane Trafficking","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal tra
nsmission","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis
","Acetylcholine binding and downstream events","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Post NMDA receptor activation events","Postsynaptic nicotinic acetylcholine recep
tors","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Biosynthesis of mare
sin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-","2Propen1one, 3(4hydroxyphenyl)1(2,4,6trihydroxyphenyl)",SCHEMBL132270,AKOS028108638,DB-083021,DB083021,FT-0770913,FT0770913,FT-07718
71,FT0771871,Q27467486,T2S2173,"Naringenin chalcone"}

> <pdid>
PD087193

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155802}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    0.4570   -3.4377    0.0000 C   0  0
   -0.9718   -3.8942    0.0000 C   0  0
   -1.2904   -5.3600    0.0000 O   0  0
   -2.0819   -2.8842    0.0000 O   0  0
   -1.7600   -1.4100    0.0000 C   0  0
   -0.7600   -1.4100    0.0000 C   0  0
    0.2300   -0.7200    0.0000 C   0  0
    1.0900   -2.6500    0.0000 C   0  0
    3.5400   -1.0700    0.0000 C   0  0
    2.7900   -0.3700    0.0000 C   0  0
    1.5700   -1.2100    0.0000 C   0  0
    1.7588   -2.6981    0.0000 O   0  0
    2.4500    1.6300    0.0000 C   0  0
    1.1200    2.2500    0.0000 C   0  0
    0.0000    1.2800    0.0000 C   0  0
   -1.4300    1.9100    0.0000 C   0  0
   -2.7600    1.2800    0.0000 C   0  0
   -2.7600   -0.7200    0.0000 C   0  0
   -4.5400   -1.2100    0.0000 C   0  0
   -5.4300    0.5900    0.0000 C   0  0
   -4.3200    1.6300    0.0000 C   0  0
   -5.5400    1.7700    0.0000 O   0  0
   -3.6491   -2.4168    0.0000 C   0  0
   -6.0337   -1.3479    0.0000 C   0  0
   -3.0103   -2.1990    0.0000 O   0  0
   -2.7619    2.5999    0.0000 C   0  0
   -0.1175    2.6363    0.0000 O   0  0
    4.4080    0.1533    0.0000 C   0  0
    4.1778   -2.4277    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 20  1  0
 19 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 16 27  1  0
  9 28  1  0
  9 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20135

> <plate>
PLATE 012

> <well>
D19

> <supplier_cmpd_name>
Rhodojaponin II

> <ctcr_id>
12884

> <supplier_cmpd_id>
T5S0526

> <smiles>
CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rhodojaponin II",Rhodojaponin-II,RhodojaponinII,26116-89-2,26116892,DTXSID00949006,BCP10847,HY-N2151,HYN2151,CS-0019451,CS0019451,FT-0775571,FT0775571,"5,10,14,16-tetrahydroxy-2,3-epoxygrayanotoxan-
6-yl acetate","5,10,14,16tetrahydroxy2,3epoxygrayanotoxan6yl acetate",T5S0526}

> <pdid>
PD071339

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{198051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   10.4010    1.5002    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20136

> <plate>
PLATE 012

> <well>
D20

> <supplier_cmpd_name>
nerolidol

> <ctcr_id>
4060

> <supplier_cmpd_id>
T2S2172

> <smiles>
CC(C)=CCC\C(C)=C\CCC(C)(O)C=C

> <pd_targets>
{ALOX15,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of lipids","Membrane Trafficking","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Biosynthesis o
f DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{trans-Nerolidol,transNerolidol,7212-44-4,7212444,40716-66-3,40716663,"(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol","(6E)3,7,11trimethyldodeca1,6,10trien3ol","3,7,11-Trimethyldodeca-1,6,10-trien-3-o
l","3,7,11Trimethyldodeca1,6,10trien3ol","(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","(E)3,7,11Trimethyldodeca1,6,10trien3ol","FCI 119b",Peruviol,3,7,11-Trimethyl-1,11Trimethyl1,6,10-dodecatrien-3-
o,10dodecatrien3o,T2S2172,1502251,nerolidol,NEROLIDOL}

> <pdid>
PD001334

> <targets>
{Bacterial,Endogenous Metabolite,Fungal,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5284507}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 60  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0  2  0  0  0
   -6.4939   -0.7591    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0  2  0  0  0
   -7.7820   -3.0144    0.0000 C   0  0
   -6.4786   -3.7585    0.0000 O   0  0
   -6.4704   -5.2593    0.0000 C   0  0  2  0  0  0
   -7.7668   -6.0139    0.0000 O   0  0
   -7.7616   -7.5139    0.0000 C   0  0  2  0  0  0
   -9.0603   -8.2662    0.0000 C   0  0
  -10.3608   -7.5189    0.0000 O   0  0
   -6.4599   -8.2594    0.0000 C   0  0  1  0  0  0
   -6.4547   -9.7594    0.0000 O   0  0
   -5.1635   -7.5048    0.0000 C   0  0  2  0  0  0
   -3.8619   -8.2503    0.0000 O   0  0
   -5.1687   -6.0049    0.0000 C   0  0  1  0  0  0
   -3.8723   -5.2504    0.0000 O   0  0
   -9.0919   -0.7681    0.0000 C   0  0  1  0  0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.0773   -3.7697    0.0000 O   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2849    0.0000 C   0  0
  -12.9641   -6.0425    0.0000 C   0  0
  -12.9589   -7.5425    0.0000 C   0  0
  -14.2554   -8.2970    0.0000 C   0  0
  -15.5570   -7.5515    0.0000 C   0  0
  -16.8534   -8.3060    0.0000 O   0  0
  -15.5622   -6.0515    0.0000 C   0  0
  -16.8639   -5.3061    0.0000 O   0  0
  -14.2658   -5.2970    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0  2  0  0  0
  -10.4010    1.4751    0.0000 O   0  0
  -11.6971    0.7184    0.0000 C   0  0  2  0  0  0
  -11.6868   -0.7817    0.0000 O   0  0
  -12.9806   -1.5406    0.0000 C   0  0  1  0  0  0
  -12.9702   -3.0406    0.0000 C   0  0
  -14.2848   -0.7996    0.0000 C   0  0  2  0  0  0
  -15.5786   -1.5586    0.0000 O   0  0
  -14.2952    0.7003    0.0000 C   0  0  1  0  0  0
  -15.5994    1.4413    0.0000 O   0  0
  -13.0013    1.4593    0.0000 C   0  0  1  0  0  0
  -13.0118    2.9592    0.0000 O   0  0
   -7.8007    1.4864    0.0000 C   0  0  1  0  0  0
   -7.8059    2.9863    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 15  1  0
 24 25  1  6
 12 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 32  1  0
 26 40  1  0
 40 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 42  1  0
 50 51  1  1
 40 52  1  0
 52 10  1  0
 52 53  1  1
  6 54  1  0
 54 55  2  0
 55  3  1  0
 55 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20137

> <plate>
PLATE 012

> <well>
D21

> <supplier_cmpd_name>
Cistanoside A

> <ctcr_id>
12885

> <supplier_cmpd_id>
T5S0285

> <smiles>
COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514590,ZINC255236195,T5S0285,"Cistanoside A"}

> <pdid>
PD124291

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004878}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.7124    4.0030    0.0000 C   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1974    1.5041    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  3
 15  5  1  0
  9 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20138

> <plate>
PLATE 012

> <well>
D22

> <supplier_cmpd_name>
Skimmianin

> <ctcr_id>
12886

> <supplier_cmpd_id>
T2S2109

> <smiles>
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC

> <pd_targets>
{LMNA,HSD17B10,ALDH1A1,KDM4E,TSHR,HPGD,FFP,CYP1A2,CYP2C19,TP53,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Transferase,"Cytochrome P450","Lysine deme
thylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 family
 1A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","Prostaglandin 
synthases","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Mitotic,"Metabolism of amino acids and derivatives","Biological oxidations","Infectious disease","Metabolism of lipids","Cell Cycle Checkpoints","M Phase","Branched-ch
ain amino acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Mitotic Metaphas
e and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoin
t","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Biosynthesis of mare
sins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Stabilization 
of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Skimmianine,NSC217986,STL372641,AKOS004111157,CCG-208371,CCG208371,MCULE-8440641154,MCULE8440641154,NSC-217986,CAS-83-95-4,CAS83954,NCGC00016333-01,NCGC0001633301,NCGC00016333-02,NCGC0001633302,NCGC0
0016333-03,NCGC0001633303,NCGC00016333-05,NCGC0001633305,NCGC00142348-01,NCGC0014234801,NS-03981,NS03981,SMR000386971,ST005173,BIM-0015492.P001,BIM0015492.P001,4,7,8-Trimethoxyfu,8Trimethoxyfu,T2S2109
,Skimmianin}

> <pdid>
PD045673

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6760}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2234    5.5086    0.0000 C   0  0
    1.1079    6.7043    0.0000 C   0  0
    0.2222    7.9149    0.0000 C   0  0
   -1.2028    7.4466    0.0000 C   0  0
   -1.1979    5.9466    0.0000 N   0  0
    2.1567    3.7722    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 12 18  1  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
  2 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20139

> <plate>
PLATE 012

> <well>
E3

> <supplier_cmpd_name>
BX-517

> <ctcr_id>
12887

> <supplier_cmpd_id>
T4046

> <smiles>
O=C(Nc1cc2c(NC(=O)/C/2=C(\c2ccc[nH]2)/C)cc1)N

> <pd_targets>
{PDPK1,AKT2,AKT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","PDK1 family","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X51,BX-517,BX517,850717-64-5,850717645,UNII-SYV8VN8W5K,UNIISYV8VN8W5K,SYV8VN8W5K,"BX517(PDK1 inhibitor2)","Urea, (2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-","Urea, (2,3dihydr
o2oxo3(1(1Hpyrrol2yl)ethylidene)1Hindol5yl)","pdk-1 inhibitors","pdk1 inhibitors","PDK1 inhibitor2","Indolinone based inhibitor, 4i",5-Ureido-3-(1-(pyrrol-2-y,5Ureido3(1(pyrrol2y,T4046}

> <pdid>
PD063827

> <targets>
{PDK1,PDK-1}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{11161844}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3335    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20140

> <plate>
PLATE 012

> <well>
E4

> <supplier_cmpd_name>
Telbivudine

> <ctcr_id>
4651

> <supplier_cmpd_id>
T1513

> <smiles>
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O

> <pd_targets>
{HBCAG,P,TK1,TMK,UL23}

> <pathway_gtopdb>
{"Structural protein",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{L-Thymidine,LThymidine,"1-(2-deoxypentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione","1(2deoxypentofuranosyl)5methylpyrimidine2,4(1H,3H)dione",3424-98-4,3424984,"1-(4-hydroxy-5-(hydroxymethyl)oxola
n-2-yl)-5-methylpyrimidine-2,4-dione","1(4hydroxy5(hydroxymethyl)oxolan2yl)5methylpyrimidine2,4dione",NSC21548,".beta.-D-Ribofuranoside, thymine-1 2-deoxy-",".beta.DRibofuranoside, thymine1 2deoxy",16
053-52-4,16053524,Thymidine,Methyl-d,Methyld,T1513,TWP2911,S1651,"NSC 21548",Telbivudine,DT}

> <pdid>
PD006189

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1134}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2933   -8.2481    0.0000 O   0  0
    2.5913   -7.4963    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
    1.2934   -9.7453    0.0000 C   0  0
    2.5950  -10.4908    0.0000 C   0  0
    2.6001  -11.9908    0.0000 C   0  0
    1.3037  -12.7453    0.0000 C   0  0
    0.0021  -11.9997    0.0000 C   0  0  1  0  0  0
   -1.2966  -12.7520    0.0000 C   0  0
   -2.5972  -12.0047    0.0000 O   0  0
   -1.2940  -14.2520    0.0000 O   0  0
   -3.9074   -8.2480    0.0000 O   0  0
   -5.2053   -7.4961    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  1
 25 26  2  0
 25 27  1  0
 12 28  1  0
 28 29  1  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20141

> <plate>
PLATE 012

> <well>
E5

> <supplier_cmpd_name>
PD-1/PD-L1 inhibitor 1

> <ctcr_id>
11930

> <supplier_cmpd_id>
T3655

> <smiles>
Cc1c(cccc1COc1cc(c(c(c1)OC)CN1CCCC[C@H]1C(=O)O)OC)c1ccccc1

> <pd_targets>
{CD274,PDCD1}

> <pathway_gtopdb>
{"Unclassified protein","Surface antigen"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Adaptive Immune System","Costimulation by the CD28 family","PD-1 signaling"}

> <broad_targets>
{CD274}

> <broad_moa>
{"programmed death ligand inhibitor"}

> <synonyms>
{"D1/PDL1 INHIBITOR",1675201-83-8,1675201838,"Pd-1/pd-l1 inhibitor 1","Pd1/pdl1 inhibitor 1","PD1-PDL1 inhibitor 1","PD1PDL1 inhibitor 1",CHEMBL3582252,BMS-1,BMS1,"PD1-PDL1 inhibitor 1 (PD1-PDL1-IN1)"
,"PD1PDL1 inhibitor 1 (PD1PDL1IN1)",PD1-PDL-inhibitor-1,PD1PDLinhibitor1,"PD-1/PL-L1 Inhibitor 1","PD1/PLL1 Inhibitor 1",SCHEMBL16555159,EX-A947,EXA947,"PD-1/PD-L1 inhibitor 1(C1)","PD1/PDL1 inhibitor
 1(C1)",AMY42176,BDBM5,T3655,"PD-1/PD-L1 inhibitor 1"}

> <pdid>
PD056688

> <targets>
{PD-1/PD-L1}

> <classes>
{Apoptosis,"Cell Cycle/Checkpoint",Immunology/Inflammation}

> <pubchem_cids>
{91663303}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0444   -4.5346    0.0000 C   0  0
   -4.6946   -5.8864    0.0000 C   0  0
   -3.8489   -7.1253    0.0000 C   0  0
   -2.3532   -7.0124    0.0000 C   0  0
   -1.7031   -5.6606    0.0000 C   0  0
   -4.4994   -8.4778    0.0000 C   0  0
   -5.9950   -8.5931    0.0000 C   0  0
   -6.6430   -9.9460    0.0000 C   0  0
   -5.7954  -11.1835    0.0000 C   0  0
   -4.2998  -11.0683    0.0000 N   0  0
   -3.6518   -9.7155    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  8  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20142

> <plate>
PLATE 012

> <well>
E6

> <supplier_cmpd_name>
Niraparib

> <ctcr_id>
6303

> <supplier_cmpd_id>
T3231

> <smiles>
NC(=O)c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4

> <pd_targets>
{TNKS,PARP1,PARP10,PARP4,PARP2,PARP3,TNKS2,PARP12,PARP14,PARP15}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Intracellular signaling by second messengers","Infectious disease","Base Excision Repair","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV In
fections","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Regulation of PTEN stability and activity","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"K4827 (NIRAPARIB",1038915-75-1,1038915751,"MK-4827 Racemate","MK4827 Racemate",2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide,2(4(piperidin3yl)phenyl)2Hindazole7carboxamide,2-(4-piperidin-3-
ylphenyl)indazole-7-carboxamide,2(4piperidin3ylphenyl)indazole7carboxamide,CHEMBL1098298,"Niraparib Racemate;MK4827 Racemate;MK 4827 Racemate","MK-4827 (R-enantiomer)","MK4827 (Renantiomer)",MK-,MK,T3
231,S2741,Niraparib,"MK-4827 (Niraparib)"}

> <pdid>
PD012925

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{24958198}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 N   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.3007  -12.7491    0.0000 C   0  0
    1.3038  -14.2500    0.0000 N   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6076  -16.4985    0.0000 O   0  0
    3.9023  -14.2463    0.0000 C   0  0
   -3.9074   -8.2480    0.0000 O   0  0
   -5.2053   -7.4961    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 12 24  1  0
 24 25  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20143

> <plate>
PLATE 012

> <well>
E7

> <supplier_cmpd_name>
PD1-PDL1 inhibitor 2

> <ctcr_id>
11924

> <supplier_cmpd_id>
T3146

> <smiles>
Cc1c(cccc1COc1nc(c(cc1)CNCCNC(=O)C)OC)c1ccccc1

> <pd_targets>
{CD274,PDCD1,CNR2,CNR1}

> <pathway_gtopdb>
{"Surface antigen","Unclassified protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid 
receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cannabinoid receptors"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Adaptive Immune System","Signaling by GPCR","Costimulation by the CD28 family","GPCR downstream signalling","PD-1 signaling","G alpha (i) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D1PDL1 INHIBITOR",1675203-84-5,1675203845,BMS-202,BMS202,"PD1-PDL1 inhibitor 2","PD1PDL1 inhibitor 2","PD-1/PD-L1 inhibitor 2","PD1/PDL1 inhibitor 2","PD-L1 inhibitor 1","PDL1 inhibitor 1","BMS202 (
PD-1/PD-L1 inhibitor 2)","BMS202 (PD1/PDL1 inhibitor 2)",GTPL9607,CHEMBL4089730,SCHEMBL16566296,AMY42226,BCP16068,EX-A1330,EXA1330,MFCD29905455,s7912,ZINC306122895,CCG-,CCG,T3146}

> <pdid>
PD017014

> <targets>
{PD-1/PD-L1,Apoptosis}

> <classes>
{Apoptosis,Cell Cycle/Checkpoint,Immunology/Inflammation}

> <pubchem_cids>
{117951478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    8.8933    0.7380    0.0000 Na  0  3
    6.3933    0.7380    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  5
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 S   0  0
   -6.4773   -3.7652    0.0000 O   0  5
   -9.0751   -3.7791    0.0000 O   0  0
   -7.7722   -4.5220    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  4   1   1   2   1   3  -1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20144

> <plate>
PLATE 012

> <well>
E8

> <supplier_cmpd_name>
Sodium Picosulfate

> <ctcr_id>
3078

> <supplier_cmpd_id>
T6675

> <smiles>
[Na+].[Na+].[O-][S](=O)(=O)Oc1ccc(cc1)C(c2ccc(O[S]([O-])(=O)=O)cc2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium picosulfate",10040-45-6,10040456,"Picosulfate sodium",Laxoberon,"Sodium picosulphate",DA-1773,DA1773,UNII-VW106606Y8,UNIIVW106606Y8,Laxoberal,"4,4'-(2-Picolylidene)bis(phenylsulfuric acid) di
sodium salt","4,4'(2Picolylidene)bis(phenylsulfuric acid) disodium salt",Evacuol,"LA 391",Picolax,"Anhydrous Sodium Picosulfat",T6675,S4020,"Sodium Picosulfate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68654,92131819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   14.3447    2.5945    0.0000 N   0  0
   14.3421    4.0945    0.0000 C   0  0
   15.6400    4.8463    0.0000 O   0  0
   13.0407    4.8422    0.0000 C   0  0
   13.0407    6.3422    0.0000 C   0  0
   11.7417    7.0922    0.0000 C   0  0
   10.4427    6.3422    0.0000 C   0  0
   10.4427    4.8422    0.0000 C   0  0
    9.3284    3.8392    0.0000 C   0  0
    9.9385    2.4689    0.0000 N   0  0
   11.4303    2.6257    0.0000 N   0  0
   11.7417    4.0922    0.0000 C   0  0
    9.1881    1.1692    0.0000 C   0  0
    7.6973    1.0576    0.0000 C   0  0
    7.0471   -0.2942    0.0000 C   0  0
    7.8928   -1.5331    0.0000 C   0  0
    9.3885   -1.4202    0.0000 C   0  0
   10.0386   -0.0684    0.0000 C   0  0
    7.2423   -2.8856    0.0000 C   0  0  2  0  0  0
    5.7467   -3.0009    0.0000 C   0  0
    5.0987   -4.3538    0.0000 C   0  0
    5.9463   -5.5913    0.0000 C   0  0
    7.4419   -5.4761    0.0000 N   0  0
    8.0899   -4.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 19  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 27  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20145

> <plate>
PLATE 012

> <well>
E9

> <supplier_cmpd_name>
Niraparib tosylate

> <ctcr_id>
11626

> <supplier_cmpd_id>
T6892

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.NC(=O)c1cccc2cn(nc12)c1ccc(cc1)[C@@H]1CCCNC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{1038915-73-9,1038915739,"MK-4827 tosylate","MK4827 tosylate","Niraparib tosylate","MK-4827 (tosylate)","MK4827 (tosylate)",UNII-75KE12AY9U,UNII75KE12AY9U,"Niraparib (tosylate)",75KE12AY9U,"MK-4827(Ni
raparib) tosylate","MK4827(Niraparib) tosylate","1038915-73-9 (tosylate)","1038915739 (tosylate)","MK 4827 tosylate","Niraparib (MK-4827) tosylate","Niraparib (MK4827) tosylate",Nir,T6892}

> <pdid>
PD012925

> <targets>
{PARP1,PARP2,Apoptosis,PARP}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{78357761}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 N   0  0
    1.2990   -3.7500    0.0000 N   0  0
    9.0998   -3.7409    0.0000 C   0  0
   10.3985   -2.9886    0.0000 C   0  0
   11.7002   -3.7340    0.0000 C   0  0
   12.9966   -2.9795    0.0000 C   0  0
   12.9914   -1.4795    0.0000 C   0  0
   11.6897   -0.7340    0.0000 C   0  0
   10.3933   -1.4885    0.0000 C   0  0
    9.0917   -0.7431    0.0000 Cl  0  0
   11.7055   -5.2340    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 15 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20146

> <plate>
PLATE 012

> <well>
E10

> <supplier_cmpd_name>
Rg3039

> <ctcr_id>
12888

> <supplier_cmpd_id>
T3336

> <smiles>
C1CN(CCC1COc1cccc2c1c(nc(n2)N)N)Cc1c(cccc1Cl)Cl

> <pd_targets>
{DCPS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of RNA","Deadenylation-dependent mRNA decay","mRNA decay by 3' to 5' exoribonuclease"}

> <broad_targets>
{}

> <broad_moa>
{"decapping scavenger enzyme inhibitor"}

> <synonyms>
{1005504-62-0,1005504620,Rg3039,UNII-KSV93L7URW,UNIIKSV93L7URW,D-157495,D157495,RG-3039,RG3039,KSV93L7URW,"PF-6687859 Free","PF6687859 Free",CHEMBL4072132,RG3039(PF-06687859),RG3039(PF06687859),PF-668
7859,PF6687859,1466525-84-7,1466525847,"D 157495",SCHEMBL2166498,DTXSID00143380,BCP08729,EX-A2971,EXA2971,BDBM50237200,AKOS025396466,ZINC118210078,T3336}

> <pdid>
PD056547

> <targets>
{DcpS}

> <classes>
{Others}

> <pubchem_cids>
{53258905}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20147

> <plate>
PLATE 012

> <well>
E11

> <supplier_cmpd_name>
UPF 1069

> <ctcr_id>
1122

> <supplier_cmpd_id>
T6181

> <smiles>
O=C(COc1cccc2C(=O)NC=Cc12)c3ccccc3

> <pd_targets>
{PARP1,PARP14,PARP3,PARP2,PARP10,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Signal Transduction","Infectious disease","Base Excision Repair","Intracellular signaling by second messengers","Influenza Infection","SARS-CoV Infections","Resolution of Abasic
 Sites (AP sites)","PIP3 activates AKT signaling","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","PTEN Regulation","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","Maturation of nucleoprotein"}

> <broad_targets>
{PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"UPF 1069",1048371-03-4,1048371034,UPF-1069,UPF1069,5-Phenacyloxy-2H-isoquinolin-1-one,5Phenacyloxy2Hisoquinolin1one,5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one,5(2Oxo2phenylethoxy)isoquinolin1(2H)
one,CHEMBL4089840,SCHEMBL18548812,AOB5210,DTXSID40648425,EX-A287,EXA287,HMS3414B17,HMS3653L04,HMS3678B17,BCP27998,2785AH,BDBM50232347,T6181,S8038}

> <pdid>
PD010471

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{25015515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 C   0  0
    8.9894   -3.3824    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20148

> <plate>
PLATE 012

> <well>
E12

> <supplier_cmpd_name>
Sematilide HCl

> <ctcr_id>
12889

> <supplier_cmpd_id>
T3574

> <smiles>
CCN(CC)CCNC(=O)c1ccc(cc1)NS(=O)(=O)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SEMATILIDE HYDROCHLORIDE",101526-62-9,101526629,"Sematilide monohydrochloride",CK-1752A,CK1752A,UNII-1B8MC21ZI2,UNII1B8MC21ZI2,"Sematilide hydrochloride (USAN)","Sematilide (hydrochloride)",1B8MC21Z
I2,"101526-62-9 (HCl)","101526629 (HCl)","Sematilide monohydrochloride monohydrate",Semat,T3574,"Sematilide HCl"}

> <pdid>
PD013714

> <targets>
{"K+ current (IKr) channel"}

> <classes>
{Others}

> <pubchem_cids>
{58504}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.4978   -8.2349    0.0000 C   0  0
    7.7979   -7.4868    0.0000 O   0  0
    7.8010   -5.9859    0.0000 C   0  0
    9.1001   -5.2359    0.0000 C   0  0
    9.1000   -3.7359    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5020   -3.7359    0.0000 C   0  0
    6.5020   -5.2359    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 25 20  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20149

> <plate>
PLATE 012

> <well>
E13

> <supplier_cmpd_name>
AZD2461

> <ctcr_id>
2440

> <supplier_cmpd_id>
T2484

> <smiles>
COC1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F

> <pd_targets>
{PARP1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Influenza Viral RNA Transcription and Replication","vRNA Synthesis"}

> <broad_targets>
{}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AZD2461,1174043-16-3,1174043163,"1174043 16 3",AZD-2461,"AZD 2461",4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one,4(4fluoro3(4methoxypiperidine1carbonyl)benzyl)phthalazin1(
2H)one,"4 (4 fluoro 3 (4 methoxypiperidine 1 car",T2484,S7029}

> <pdid>
PD010646

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{44199317}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    1.3127   -3.7370    0.0000 C   0  0
    0.0106   -2.9924    0.0000 C   0  0
   -1.2854   -3.7477    0.0000 C   0  0
   -2.5875   -3.0031    0.0000 C   0  0
   -2.5937   -1.5031    0.0000 C   0  0
   -3.8950   -0.7554    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3890   -1.5230    0.0000 C   0  0
  -10.3815   -3.0230    0.0000 C   0  0
  -11.6768   -3.7796    0.0000 C   0  0
  -12.9796   -3.0362    0.0000 C   0  0
  -12.9872   -1.5362    0.0000 C   0  0
  -11.6919   -0.7796    0.0000 C   0  0
  -11.6996    0.7212    0.0000 S   0  0
  -10.4041    1.4774    0.0000 O   0  0
  -11.7065    2.2212    0.0000 O   0  0
  -13.0027    1.4658    0.0000 N   0  0
  -13.0103    2.9666    0.0000 C   0  0
  -13.0179    4.4666    0.0000 N   0  0
   -2.6026    1.5016    0.0000 C   0  0
   -1.3005    0.7570    0.0000 O   0  0
   -2.6083    3.0025    0.0000 C   0  0
   -3.9117    3.7450    0.0000 C   0  0
   -3.9205    5.2449    0.0000 C   0  0
   -2.6258    6.0025    0.0000 C   0  0
   -1.3225    5.2601    0.0000 C   0  0
   -1.3137    3.7601    0.0000 C   0  0
   -0.0103    3.0177    0.0000 Cl  0  0
   -1.2977   -0.7477    0.0000 C   0  0
    0.0044   -1.4924    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  3  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20150

> <plate>
PLATE 012

> <well>
E14

> <supplier_cmpd_name>
S0859

> <ctcr_id>
12890

> <supplier_cmpd_id>
T2010

> <smiles>
Cc1ccc(CN(Cc2ccc(cc2)c2ccccc2S(=O)(=O)NC#N)C(=O)c2ccccc2Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S0859,1019331-10-2,1019331102,C29H24ClN3O3S,QCR-54,QCR54,CHEMBL3775958,SCHEMBL22189163,AOB1489,DTXSID90742624,SYN5105,BCP06882,EX-A1457,EXA1457,4019AH,MFCD23136018,AKOS025149449,ZINC101773655,CS-1092
,CS1092,AS-16469,AS16469,HY-15529,HY15529,AB0094927,J3.550.564D,"S 0859",S-0589,S0589,W-6002,W6002,T2010}

> <pdid>
PD012563

> <targets>
{NBC,Na+/HCO3- Cotransporter}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{70675849}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9492   -0.8772    0.0000 N   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.4995    3.7443    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  3  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 12 21  1  0
  8 22  1  6
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20151

> <plate>
PLATE 012

> <well>
E15

> <supplier_cmpd_name>
Talazoparib

> <ctcr_id>
11632

> <supplier_cmpd_id>
T6253

> <smiles>
Cn1c(ncn1)[C@@H]1[C@H](N=c2cc(cc3c2c1[nH][nH]c3=O)F)c1ccc(cc1)F

> <pd_targets>
{PARP1,PARP2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Infectious disease","Base Excision Repair","Influenza Infection","Resolution of Abasic Sites (AP sites)","Influenza Viral RNA Transcription and Replication","Resolution of AP si
tes via the multiple-nucleotide patch replacement pathway","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Talazoparib,1207456-01-6,1207456016,BMN-673,BMN673,"BMN 673",Talzenna,"Talazoparib (BMN 673)",UNII-9QHX048FRV,UNII9QHX048FRV,LT-673,LT673,9QHX048FRV,CHEMBL3137320,"1207456-01-6 (free base)","12074560
16 (free base)","BMN-673 8R,9S","BMN673 8R,9S",1207456-00-5,1207456005,"Talazoparib (USAN:INN)",4pjt,2YQ,Talazoparib(BMN-673),Talazoparib(BMN673),T6253}

> <pdid>
PD036148

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135565082}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
   -0.0030    2.9951    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20152

> <plate>
PLATE 012

> <well>
E16

> <supplier_cmpd_name>
Nitisinone

> <ctcr_id>
11120

> <supplier_cmpd_id>
T1684

> <smiles>
[O-][N+](=O)c1c(ccc(c1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <pd_targets>
{HPD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Phenylalanine and tyrosine metabolism","Tyrosine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nitisinone,104206-65-7,104206657,Orfadin,"2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione","2(2nitro4(trifluoromethyl)benzoyl)cyclohexane1,3dione",NTBC,"2-(2-nitro-4-trifluoromethylbenzoy
l)-1,3-cyclohexanedione","2(2nitro4trifluoromethylbenzoyl)1,3cyclohexanedione","SC 0735","2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione","2(2Nitro4trifluoromethylbenzoyl)cyclohexane1,3dion
e",Nitisone,Nitisin,T1684}

> <pdid>
PD010088

> <targets>
{"4-hydroxyphenylpyruvate dioxygenase"}

> <classes>
{Others}

> <pubchem_cids>
{115355}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  8  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20153

> <plate>
PLATE 012

> <well>
E17

> <supplier_cmpd_name>
ME0328

> <ctcr_id>
4049

> <supplier_cmpd_id>
T6578

> <smiles>
CC(NC(=O)CCc1nc(O)c2ccccc2n1)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ME0328,S7438}

> <pdid>

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{51147633}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.1977   -2.9829    0.0000 C   0  0
    5.1903   -1.4829    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2933    8.2481    0.0000 O   0  0
   -2.5920    7.4959    0.0000 C   0  0
   -3.8937    8.2413    0.0000 C   0  0
   -5.1902    7.4869    0.0000 C   0  0
   -5.1850    5.9869    0.0000 C   0  0
   -3.8834    5.2413    0.0000 C   0  0
   -2.5869    5.9958    0.0000 O   0  0
   -3.8751    3.7405    0.0000 C   0  0
   -2.5725    2.9969    0.0000 O   0  0
   -6.4815    5.2324    0.0000 O   0  0
   -6.4918    8.2324    0.0000 O   0  0
   -3.8989    9.7413    0.0000 O   0  0
    3.9051    8.2503    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 10 17  1  0
  9 18  1  0
  4 19  1  0
  3 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 30 39  1  0
 24 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20154

> <plate>
PLATE 012

> <well>
E18

> <supplier_cmpd_name>
Mulberroside A

> <ctcr_id>
12891

> <supplier_cmpd_id>
T6S1597

> <smiles>
C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cis-Mulberroside A","cisMulberroside A",166734-06-1,166734061,T6S1597,"Mulberroside A"}

> <pdid>
PD011951

> <targets>
{Others,Interleukin Related,TNF Receptor,Tyrosinase}

> <classes>
{Immunology/Inflammation,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75183056}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 I   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20155

> <plate>
PLATE 012

> <well>
E19

> <supplier_cmpd_name>
Iniparib

> <ctcr_id>
2716

> <supplier_cmpd_id>
T6224

> <smiles>
NC(=O)c1ccc(I)c(c1)[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{SI20,4-Iodo-3-nitrobenzamide,4Iodo3nitrobenzamide,Iniparib,160003-66-7,160003667,BSI-201,BSI201,"Iniparib (BSI-201)","Iniparib (BSI201)","BSI 201","Benzamide, 4-iodo-3-nitro-","Benzamide, 4iodo3nitro
",SAR240550,IND-71677,IND71677,UNII-2ZWI7KHK8F,UNII2ZWI7KHK8F,NSC-746045,NSC746045,2ZWI7KHK8F,4-iodo-3-nitro-benzamide,4iodo3nitrobenzamide,NIBA,INO2BA,"Iniparib (USAN:INN)",4tki,SAR-2,SAR2,T6224,S108
7}

> <pdid>
PD011149

> <targets>
{PARP,Influenza Virus}

> <classes>
{Anti-infection,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{9796068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    8.5825    6.3394    0.0000 C   0  0
    7.1119    6.0442    0.0000 C   0  0
    6.6311    4.6225    0.0000 C   0  0
    5.1596    4.3271    0.0000 C   0  0
    4.6788    2.9054    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    2.2166    3.7363    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 O   0  0
    3.8986   -5.2329    0.0000 C   0  0
    3.8913   -3.7329    0.0000 O   0  0
    3.9099   -8.2359    0.0000 O   0  0
    1.3170   -9.7449    0.0000 O   0  0
   -1.2862   -8.2539    0.0000 O   0  0
    0.8660   -2.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.3949   -1.7454    0.0000 C   0  0
    6.1212    7.1705    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 20 28  1  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 32 39  1  0
 31 40  1  0
 16 41  1  0
 13 42  1  0
 11 43  1  0
  2 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20156

> <plate>
PLATE 012

> <well>
E20

> <supplier_cmpd_name>
Ginsenoside Rk3

> <ctcr_id>
12892

> <supplier_cmpd_id>
T6S1495

> <smiles>
CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{364779-15-7,364779157,FT-0775632,FT0775632,T6S1495,"Ginsenoside Rk3"}

> <pdid>
PD100326

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{73175696}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.6236   -1.9801    0.0000 C   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 11  1  0
 23 24  1  0
 24 13  1  0
 24 17  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20157

> <plate>
PLATE 012

> <well>
E21

> <supplier_cmpd_name>
AG-14361

> <ctcr_id>
751

> <supplier_cmpd_id>
T6339

> <smiles>
CN(C)Cc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34

> <pd_targets>
{PARP1,GSK3B}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","SARS-CoV Infections","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","vRNA Synthesis","SARS-CoV-1 Genome Replication and
 Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AG14361,328543-09-5,328543095,AG-14361,UNII-48N0U0K50I,UNII48N0U0K50I,"AG 14361",CHEMBL65892,48N0U0K50I,AG-014361,AG014361,SMR000486393,cc-486,cc486,MLS001065917,MLS006011157,GTPL8094,SCHEMBL6196282,
CHEBI:92015,cid_9840076,cid9840076,cid-9840076,"cid 9840076",DTXSID80186513,TBI-361,TBI361,HMS2210M16,HMS3349J15,HMS3655J06,BCP02449,E,T6339,S2178}

> <pdid>
PD010840

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{9840076}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 C   0  0
   -4.6589    2.9478    0.0000 O   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5929    4.6843    0.0000 O   0  0
   -4.1234    5.4906    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  0
  3 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20158

> <plate>
PLATE 012

> <well>
E22

> <supplier_cmpd_name>
Tussilagone

> <ctcr_id>
12893

> <supplier_cmpd_id>
T6S1027

> <smiles>
CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tussilagone,104012-37-5,104012375,FT-0776722,FT0776722,T6S1027}

> <pdid>
PD086917

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{75162135}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.4657   -0.9965    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -6.5016    5.2322    0.0000 C   0  0
   -6.4943    3.7314    0.0000 O   0  0
   -7.7899    2.9738    0.0000 C   0  0
   -9.0928    3.7171    0.0000 O   0  0
   -7.7825    1.4730    0.0000 C   0  0
   -9.0763    0.7139    0.0000 C   0  0
   -9.0659   -0.7860    0.0000 C   0  0
  -10.3620   -1.5428    0.0000 O   0  0
  -11.6652   -0.7999    0.0000 C   0  0
   -7.7617   -1.5270    0.0000 C   0  0
   -7.7482   -3.0278    0.0000 O   0  0
   -6.4430   -3.7669    0.0000 C   0  0
   -6.4679   -0.7680    0.0000 C   0  0
   -5.1615   -1.5067    0.0000 O   0  0
   -4.2996   -0.9995    0.0000 C   0  0
   -6.4783    0.7319    0.0000 C   0  0
   -3.9044    5.2443    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 26  1  0
 21 38  2  0
 38 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20159

> <plate>
PLATE 012

> <well>
F3

> <supplier_cmpd_name>
Pirozadil

> <ctcr_id>
12894

> <supplier_cmpd_id>
T5123

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)OCc1cccc(COC(=O)c2cc(OC)c(OC)c(OC)c2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{hypolipidemic}

> <synonyms>
{Pirozadil,Pemix,54110-25-7,54110257,UNII-54978VNA4T,UNII54978VNA4T,54978VNA4T,"Pirozadil (INN)",Pirozadilum,"Pirozadilum (INN-Latin)","Pirozadilum (INNLatin)","EINECS 258-978-1","EINECS 2589781","BRN
 1521700",Pemix;Pirozadilum,"2,6-Pyridinedimethanol bis(3,4,5-trimethoxybenzoate)","2,6Pyridinedimethanol bis(3,4,5trimethoxybenzoate)",2,6-Pyridinediylbis(methylen,6Pyridinediylbis(methylen,T5123}

> <pdid>
PD072198

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68711}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20160

> <plate>
PLATE 012

> <well>
F4

> <supplier_cmpd_name>
Coixol

> <ctcr_id>
12895

> <supplier_cmpd_id>
T2S2108

> <smiles>
COC1=CC2=C(C=C1)NC(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coixol,532-91-2,532912,6-Methoxy-2-benzoxazolinone,6Methoxy2benzoxazolinone,MBOA,6-METHOXYBENZO(D)OXAZOL-2(3H)-ONE,6METHOXYBENZO(D)OXAZOL2(3H)ONE,6-Methoxybenzoxazolinone,6Methoxybenzoxazolinone,6-MB
OA,6MBOA,"6-methoxy-3H-1,3-benzoxazol-2-one","6methoxy3H1,3benzoxazol2one",6-Methoxy-2(3H)-benzoxazolone,6Methoxy2(3H)benzoxazolone,"2(3H)-Benzoxazolone, 6-methoxy-","2(3H)Benzoxazolone, 6methoxy","2-
BENZOXAZOLINONE, 6-METHOXY-","2BENZOXAZOLINONE, 6METHOXY",T2S2108}

> <pdid>
PD063927

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10772}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 F   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 F   0  0
    1.2948   -3.7516    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.0994   -0.7613    0.0000 F   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.5014    3.7388    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28  8  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20161

> <plate>
PLATE 012

> <well>
F5

> <supplier_cmpd_name>
Hexaflumuron

> <ctcr_id>
12896

> <supplier_cmpd_id>
T5117

> <smiles>
FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{C16H8Cl2F6N2O3,Hexaflumuron,86479-06-3,86479063,UNII-4GW50R449T,UNII4GW50R449T,Hexafluoron,CHEBI:39383,4GW50R449T,Hexafluron,Recruit,Sentricon,Sonet,"Hexaflumuron (ISO)","XRD 473","HSDB 7049","OMS 30
31","EPA PEsticide Chemical Code 118202",AI3-29832,AI329832,NAF-46,NAF46,"EC 401-4","EC 4014",T5117}

> <pdid>
PD057016

> <targets>
{"chitin biosynthesis"}

> <classes>
{Others}

> <pubchem_cids>
{91741}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20162

> <plate>
PLATE 012

> <well>
F6

> <supplier_cmpd_name>
Perillartine

> <ctcr_id>
12897

> <supplier_cmpd_id>
T2S1992

> <smiles>
CC(=C)C1CCC(=CC1)C=NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Perillartine,DL-Perillartine,DLPerillartine,30950-27-7,30950277,138-91-0,138910,N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,N((4prop1en2ylcyclohexen1yl)methylidene)hydroxylamine,"1-
Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime","1Cyclohexene1carboxaldehyde, 4(1methylethenyl), oxime",(NE)-N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,(NE)N((4prop1en2yl
cyclohexen1yl)methylidene)hydroxylamine,1,T2S1992}

> <pdid>
PD063923

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{95313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2623    2.2495    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5625   -0.0216    0.0000 C   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    9.0995    5.2388    0.0000 O   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20163

> <plate>
PLATE 012

> <well>
F7

> <supplier_cmpd_name>
Isochlorogenic acid A

> <ctcr_id>
12032

> <supplier_cmpd_id>
T5098

> <smiles>
OC1[C@@H](CC(O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{),"Isochlorogenic acid A","3,5-Dicaffeoylquinic acid","3,5Dicaffeoylquinic acid",2450-53-5,2450535,89919-62-0,89919620,"3,5-DCQA","3,5DCQA","3,5-Di-O-caffeoylquinic acid","3,5DiOcaffeoylquinic acid",
"3,5-di-O-caffeoyl quinic acid","3,5diOcaffeoyl quinic acid","Quinic acid 3,5-di-O-caffeate","Quinic acid 3,5diOcaffeate",CHEMBL249447,"3,5-Dicaffeoyl-epi-quinic acid","3,5Dicaffeoylepiquinic acid",CH
EMBL4289566,CHEBI:6575,T5098,TL0005,"(-)-3,5-Dicaffeoyl quinic acid"}

> <pdid>
PD012056

> <targets>
{"tRNA synthetase of Giardia lamblia"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{6474310}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -0.5610    4.0900    0.0000 C   0  0
   -0.5500    2.5900    0.0000 C   0  0
   -1.7000    1.9300    0.0000 C   0  0
   -1.7000    0.5600    0.0000 C   0  0
   -0.5200    1.2800    0.0000 C   0  0
    0.6400    0.6200    0.0000 C   0  0
    0.6400   -0.7200    0.0000 C   0  0
    1.7900   -1.3800    0.0000 C   0  0
    2.9400   -0.7200    0.0000 C   0  0
    2.9400    0.6200    0.0000 C   0  0
    4.2301    1.3853    0.0000 O   0  0
    1.7900    1.2800    0.0000 N   0  0
   -0.5200   -1.4200    0.0000 C   0  0
    0.6200    1.9300    0.0000 C   0  0
   -1.6700   -0.7600    0.0000 C   0  0
   -3.0300   -1.4800    0.0000 C   0  0
   -3.0200   -2.9700    0.0000 C   0  0
   -1.7300   -3.7100    0.0000 C   0  0
   -0.4600   -2.9600    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  7 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  0
 15  4  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20164

> <plate>
PLATE 012

> <well>
F8

> <supplier_cmpd_name>
Huperzine B

> <ctcr_id>
12899

> <supplier_cmpd_id>
T2S1720

> <smiles>
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27094289,T2S1720,"Huperzine B"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.0987    1.4817    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8973   -0.2545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.1948   -0.0368    0.0000 O   0  0
   -3.8928   -0.7832    0.0000 C   0  0
   -3.8873   -2.2841    0.0000 C   0  0
   -2.5860   -3.0301    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4969   -0.7591    0.0000 C   0  0
   -7.7948   -1.5109    0.0000 C   0  0
   -9.0949   -0.7628    0.0000 C   0  0
   -9.0971    0.7372    0.0000 C   0  0
   -7.7991    1.4891    0.0000 C   0  0
   -5.2029    2.9939    0.0000 C   0  0
   -6.5033    3.7417    0.0000 C   0  0
   -6.5059    5.2417    0.0000 C   0  0
   -5.2082    5.9939    0.0000 C   0  0
   -3.9078    5.2462    0.0000 C   0  0
   -3.9052    3.7462    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 27  1  0
 27 28  1  0
 28  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20165

> <plate>
PLATE 012

> <well>
F9

> <supplier_cmpd_name>
Propiverine hydrochloride

> <ctcr_id>
12900

> <supplier_cmpd_id>
T5023

> <smiles>
Cl.CN1CCC(OC(=O)C(OCCC)(c2ccccc2)c2ccccc2)CC1

> <pd_targets>
{CACNA1C,CHRM1,CHRM2,CHRM3,CHRM4,ADRA1A}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Monoamine receptor","Ace
tylcholine receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Voltage-gated calcium channels","Acetylcholine receptors (muscarinic)",Adrenoceptors}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Signaling by GPCR","Axon guidance","GPCR ligand binding","NCAM signaling for neurite out-growth","Class A/1 (Rhodopsin-like
 receptors)","NCAM1 interactions","Amine ligand-binding receptors","Muscarinic acetylcholine receptors",Adrenoceptors}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"propiverine hydrochloride",54556-98-8,54556988,"Propiverine HCl","Propiverine (hydrochloride)",UNII-DC4GZD10H3,UNIIDC4GZD10H3,"(1-methylpiperidin-4-yl) 2,2-diphenyl-2-propoxyacetate;hydrochloride","
(1methylpiperidin4yl) 2,2diphenyl2propoxyacetate;hydrochloride",DSSTox_CID_26847,DSSToxCID26847,DSSTox-CID-26847,"DSSTox CID 26847",DSSTox_RID_81957,DSSToxRID81957,DSSTox-RID-81957,"DSSTox RID 81957",
DSSTox_GSID_46847,DSSToxGSID46847,DSSTox-GSID-46847,"DSSTox GSID 46847",D,T5023,"Propiverine hydrochloride"}

> <pdid>
PD014174

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441412}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20166

> <plate>
PLATE 012

> <well>
F10

> <supplier_cmpd_name>
Ethyl 4-methoxycinnamate

> <ctcr_id>
12901

> <supplier_cmpd_id>
T2S1625

> <smiles>
CCOC(=O)C=CC1=CC=C(C=C1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"THYL 4METHOXYCINNAMAT","ethyl 3-(4-methoxyphenyl)prop-2-enoate","ethyl 3(4methoxyphenyl)prop2enoate",1929-30-2,1929302,"(E)-Ethyl p-methoxycinnamate","(E)Ethyl pmethoxycinnamate",ACMC-1CF1V,ACMC1CF1
V,"p-methoxycinnamate ethyl ester","pmethoxycinnamate ethyl ester",DTXSID60862787,ANW-25429,ANW25429,AKOS024332552,MCULE-7539638665,MCULE7539638665,AK-86469,AK86469,DB-046431,DB046431,FT-0618863,FT061
8863,FT-0680542,FT0680542,ST505,T2S1625,"Ethyl 4-methoxycinnamate"}

> <pdid>
PD060884

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74728}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0973   -0.0027    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20167

> <plate>
PLATE 012

> <well>
F11

> <supplier_cmpd_name>
Eperisone hydrochloride

> <ctcr_id>
12902

> <supplier_cmpd_id>
T5005

> <smiles>
Cl.CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1

> <pd_targets>
{SIGMAR1,CHRM2,ADRA2B,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Monoamine receptor","Cytochrome P450 family 2D
","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Sigma receptors","G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)",Adrenoceptors,"CYP2 family: drug metabolising subset
"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","SARS-CoV Infections","GPCR ligand binding","Phase I - Functionalization of compounds","Poten
tial therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Amine ligand-binding receptors",Xenobiotics,"Muscarinic acetylcholine receptors",Adre
noceptors,"CYP2E1 reactions"}

> <broad_targets>
{CYP2J2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Eperisone hydrochloride",56839-43-1,56839431,"Eperisone HCl",Myonal,EMPP,"Eperisone, HCl",Mional,"1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone hydrochloride","1(4ethylphenyl)2methyl3(1pi
peridinyl)1propanone hydrochloride",C17H26ClNO,1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-o,1(4ethylphenyl)2methyl3(piperidin1yl)propan1o,T5005}

> <pdid>
PD009419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{123698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    4.1697    0.3850    0.0000 C   0  0
    3.1510   -0.7161    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -3.0384   -1.0351    0.0000 C   0  0
   -4.3899   -0.3843    0.0000 C   0  0
   -4.7237    1.0781    0.0000 C   0  0
   -3.7884    2.2509    0.0000 C   0  0
   -4.5384    3.5512    0.0000 C   0  0
   -3.7884    4.8502    0.0000 C   0  0
   -4.5415    6.1484    0.0000 O   0  0
   -6.0423    6.1463    0.0000 C   0  0
   -6.7879    4.8446    0.0000 O   0  0
   -8.2879    4.8394    0.0000 C   0  0
   -9.0312    3.5356    0.0000 C   0  0
   -8.2748    2.2402    0.0000 O   0  0
   -9.0424    6.1359    0.0000 C   0  0
  -10.5424    6.1307    0.0000 O   0  0
   -8.2969    7.4375    0.0000 C   0  0
   -9.0514    8.7339    0.0000 O   0  0
   -6.7969    7.4427    0.0000 C   0  0
   -6.0515    8.7443    0.0000 O   0  0
   -2.2884    4.8502    0.0000 C   0  0
   -1.5353    6.1484    0.0000 O   0  0
   -0.0353    6.1463    0.0000 C   0  0
   -1.5384    3.5512    0.0000 C   0  0
   -0.0376    3.5549    0.0000 O   0  0
    0.7100    4.8553    0.0000 C   0  0
   -2.2884    2.2509    0.0000 C   0  0
   -3.0425   -2.5379    0.0000 N   0  0
   -4.3438   -3.2856    0.0000 C   0  0
   -5.6410   -2.5325    0.0000 C   0  0
   -4.3478   -4.7856    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35  6  1  0
 35 14  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20168

> <plate>
PLATE 012

> <well>
F12

> <supplier_cmpd_name>
Thiocolchicoside

> <ctcr_id>
440

> <supplier_cmpd_id>
T2S1464

> <smiles>
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(OC)c23)NC(C)=O

> <pd_targets>
{G6PD,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,TNFSF11}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Secreted protein",Oxidoreductase,"Ligand-gated ion channel","GABA-A receptor","Glycine receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Glycine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Immune System","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Generic Transcript
ion Pathway","Neurotransmitter receptors and postsynaptic signal transmission","TNFR2 non-canonical NF-kB pathway","Transcriptional Regulation by TP53","TNF receptor superfamily (TNFSF) members mediat
ing non-canonical NF-kB pathway","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GABRA1,GABRB2,GABRG2,GLRA1,GLRB}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{NSC32992,477-29-2,477292,NSC624672,"Colchicine EP impurity D",CHEMBL1994730,NSC-32992,NCI60_002885,NCI60002885,NCI60-002885,"NCI60 002885","Benzo(a)heptalen-9(5H)-one,7-dihydro-2,3,10-trimethoxy-","B
enzo(a)heptalen9(5H)one,7dihydro2,3,10trimethoxy",T2S1464,"NSC 32992",Thiocolchicoside,COLCHICOSIDE}

> <pdid>
PD011568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{233866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0023   -3.0073    0.0000 O   0  0
    1.2990   -3.7613    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 17 21  1  0
 16 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 32  1  0
 37 38  1  0
 38 28  1  0
 35 39  1  0
 33 40  1  0
 23 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20169

> <plate>
PLATE 012

> <well>
F13

> <supplier_cmpd_name>
ISOGINKGETIN

> <ctcr_id>
12903

> <supplier_cmpd_id>
T4S21320

> <smiles>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC

> <pd_targets>
{HBB,CYP3A4,HSD17B10,BACE1,LMNA,APP,MAPT}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Cytochrome P450",Oxidoreductase,Protease,"Cytochrome P450 family 3","Aspartic protease","Cytochrome P4
50 family 3A","Aspartic protease AA clan","Cytochrome P450 3A4","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Peptidases and proteinases","CYP3 family","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Immune System",Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Amyloid fiber formation",
Mitotic,"Transmission across Chemical Synapses","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","M Phase","Toll-like Recep
tor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Activation of
 NMDA receptors and postsynaptic events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of maresin-like
 SPMs","Nuclear Envelope (NE) Reassembly","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reforma
tion"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoginkgetin,548-19-6,548196,iso-ginkgetin,isoginkgetin,"4',4'''-Dimethylamentoflavone","4',4'''Dimethylamentoflavone",CHEBI:79087,Spectrum_000406,Spectrum000406,Spectrum-000406,"Spectrum 000406",Spe
cPlus_000433,SpecPlus000433,SpecPlus-000433,"SpecPlus 000433",Spectrum2_000302,Spectrum2000302,Spectrum2-000302,"Spectrum2 000302",Spectrum3_001112,Spectrum3001112,Spectrum3-001112,"Spectrum3 001112",
Spectrum4_001945,Spectrum4001945,Spectrum4-001945,"Spectrum4 001945",Spectrum5_000819,Spectrum5000819,Spectrum5-000819,"Spectrum5 000819",BSPBio_002844,BSPBio002844,BSPBio-002844,"BSPBio 002844",KBioG
R_002352,KBioGR002352,KBioGR-002352,"KBioGR 002352",KBioSS_000886,KBioSS000886,KBioSS-000886,"KBioSS 000886",DivK1c_006529,DivK1c006529,DivK1c-006529,"DivK1c 006529",SPBio_,SPBio,SPBio-,T4S21320,ISOGI
NKGETIN}

> <pdid>
PD080487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5318569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20170

> <plate>
PLATE 012

> <well>
F14

> <supplier_cmpd_name>
Bergaptol

> <ctcr_id>
5708

> <supplier_cmpd_id>
T2S1434

> <smiles>
Oc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{HPGD,ALDH1A1,CYP3A4,MAPT,RORC,CYP2A6}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2
","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2A","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
2A6"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Prostaglandin synthases","CYP3 family","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis 
of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-
series resolvins","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresin-like SPMs","Activation of 
AMPK downstream of NMDARs","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bergaptol,486-60-2,486602,5-Hydroxypsoralen,5Hydroxypsoralen,"4-Hydroxy-7H-furo(3,2-g)chromen-7-one","4Hydroxy7Hfuro(3,2g)chromen7one",5-Hydroxyfuranocoumarin,5Hydroxyfuranocoumarin,"Psoralin, 5-hydr
oxy-","Psoralin, 5hydroxy",UNII-KTC8ANI30F,UNIIKTC8ANI30F,"7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-","7HFuro(3,2g)(1)benzopyran7one, 4hydroxy","4-hydroxyfuro(3,2-g)chromen-7-one","4hydroxyfuro(3,
2g)chromen7one",NSC341958,KTC8ANI30F,T2S1434,1505137,BERGAPTOL}

> <pdid>
PD052419

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280371}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20171

> <plate>
PLATE 012

> <well>
F15

> <supplier_cmpd_name>
Carvacrol

> <ctcr_id>
12904

> <supplier_cmpd_id>
T4S1990

> <smiles>
CC1=C(C=C(C=C1)C(C)C)O

> <pd_targets>
{PTGS1,TRPA1,CACNA1C,TRPM7,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,Isomerase,"Voltage-gated ion channel","Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Voltage-gated ion channels","Kinases (EC 2.7.x.x)",Cyclooxygenase,"Transient Receptor Potential channels","Voltage-gated calcium channels",Atypical,"Alph
a kinase family","ChaK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Fatty acid metabolism","Stimuli-sensing channels","Axon 
guidance","Arachidonic acid metabolism","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CARVACROL,5-Isopropyl-2-methylphenol,5Isopropyl2methylphenol,499-75-2,499752,Isopropyl-o-cresol,Isopropylocresol,o-Thymol,oThymol,Karvakrol,Antioxine,5-Isopropyl-o-cresol,5Isopropylocresol,2-p-Cymeno
l,2pCymenol,"Phenol, 2-methyl-5-(1-methylethyl)-","Phenol, 2methyl5(1methylethyl)",Isothymol,p-Cymen-2-ol,pCymen2ol,2-Hydroxy-p-cymene,2Hydroxypcymene,2-Methyl-5-isopropylphenol,2Methyl5isopropylpheno
l,2-Methyl-5-,2Methyl5,T4S1990,Carvacrol}

> <pdid>
PD050213

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10364}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20172

> <plate>
PLATE 012

> <well>
F16

> <supplier_cmpd_name>
4,5-Dicaffeoylquinic acid

> <ctcr_id>
12401

> <supplier_cmpd_id>
T2S1158

> <smiles>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SOCHLOROGENIC ACID","Isochlorogenic acid C",57378-72-0,57378720,"4,5-Di-O-caffeoylquinic acid","4,5DiOcaffeoylquinic acid","4,5-Dicaffeoylquinic acid","4,5Dicaffeoylquinic acid",UNII-E57A0DKE0B,UNII
E57A0DKE0B,E57A0DKE0B,"3,4-DICQA","3,4DICQA","4,5-DCQA","4,5DCQA",CHEMBL177126,MFCD10566623,NSC-649410,NSC649410,"Isochlorogenic acid b",89886-30-6,89886306,4,5-dicaffeoyl,5dicaffeoyl}

> <pdid>
PD012055

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6474309}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2032   -5.2072    0.0000 C   0  0
    5.6950   -5.3640    0.0000 C   0  0
    6.3051   -3.9936    0.0000 C   0  0
    7.7727   -3.6799    0.0000 C   0  0
    8.4631   -2.3680    0.0000 C   0  0
    9.9382   -2.6406    0.0000 C   0  0
   11.0256   -1.6074    0.0000 O   0  0
   10.1348   -4.1276    0.0000 O   0  0
    8.7813   -4.7741    0.0000 C   0  0
    2.6825   -4.6302    0.0000 O   0  0
    6.5657   -2.3882    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 14 26  1  0
  7 27  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20173

> <plate>
PLATE 012

> <well>
F17

> <supplier_cmpd_name>
Periplogenin

> <ctcr_id>
12905

> <supplier_cmpd_id>
T4S1983

> <smiles>
CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS024434794,MCULE-5598679764,MCULE5598679764,FT-0775702,FT0775702,T4S1983,Periplogenin}

> <pdid>
PD088112

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{608378}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20174

> <plate>
PLATE 012

> <well>
F18

> <supplier_cmpd_name>
2-Methoxycinnamic acid

> <ctcr_id>
12906

> <supplier_cmpd_id>
T2S0973

> <smiles>
COC1=CC=CC=C1C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYCINNAMIC ACI","2-Propenoic acid, 3-(methoxyphenyl)-","2Propenoic acid, 3(methoxyphenyl)","3-(2-methoxyphenyl)prop-2-enoic acid","3(2methoxyphenyl)prop2enoic acid","2-Methoxycinnamic acid; AI3
-11206","2Methoxycinnamic acid; AI311206","3-(2-Methoxyphenyl)-2-propenoic acid","3(2Methoxyphenyl)2propenoic acid","3-(2-Methoxy-phenyl)-acrylic acid","3(2Methoxyphenyl)acrylic acid",Spectrum_000358,
Spectrum000358,Spectrum-000358,"Spectrum 000358",ACMC-209cyf,ACMC209cyf,SpecPlus_0007,SpecPlus0007,SpecPlus-0007,"SpecPlus 0007",T2S0973,"2-Methoxycinnamic acid"}

> <pdid>
PD098323

> <targets>
{Others,Tyrosinase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{26862}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    4.0093    2.5730    0.0000 O   0  0
    4.1059    3.2791    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    5.9156    1.6711    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    3.7062   -0.8000    0.0000 O   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 14  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 18 26  1  0
 14 27  1  0
 11 28  1  0
 28 29  1  0
  8 30  1  0
 30 31  1  0
  6 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20175

> <plate>
PLATE 012

> <well>
F19

> <supplier_cmpd_name>
Aconine

> <ctcr_id>
12907

> <supplier_cmpd_id>
T4S1881

> <smiles>
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aconine,509-20-6,509206,NSC624741,Oprea1_403193,Oprea1403193,Oprea1-403193,"Oprea1 403193",SCHEMBL1643265,NSC-95098,NSC95098,ethyl-trimethoxy-(methoxymethyl)(?)pentol,ethyltrimethoxy(methoxymethyl)(?
)pentol,FT-0688343,FT0688343,"20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol","20Ethyl1,6,16trimethoxy4(methoxymethyl)aconitane3,8,13,14,15pentol",T4S1881}

> <pdid>
PD071340

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{417761}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20176

> <plate>
PLATE 012

> <well>
F20

> <supplier_cmpd_name>
Malic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T2S0850

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    5.9156    1.6711    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    2.6877    1.5928    0.0000 O   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    0.5191    1.3699    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 18 29  1  0
 29 30  1  0
 30 14  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 18 34  1  0
 14 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 11 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20177

> <plate>
PLATE 012

> <well>
F21

> <supplier_cmpd_name>
3-Deoxyaconitine

> <ctcr_id>
12909

> <supplier_cmpd_id>
T4S1876

> <smiles>
CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEOXYACONITIN,3-Deoxyaconitine,3Deoxyaconitine,3175-95-9,3175959,FT-0775601,FT0775601,T4S1876}

> <pdid>
PD071347

> <targets>
{Others,Sodium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{14108159}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20178

> <plate>
PLATE 012

> <well>
F22

> <supplier_cmpd_name>
Raspberry ketone

> <ctcr_id>
12910

> <supplier_cmpd_id>
T2S0633

> <smiles>
CC(=O)CCC1=CC=C(C=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-(4-Hydroxyphenyl)-2-butanone,4(4Hydroxyphenyl)2butanone,"Raspberry ketone",5471-51-2,5471512,4-(4-Hydroxyphenyl)butan-2-one,4(4Hydroxyphenyl)butan2one,Frambinone,Oxyphenalon,Rheosmin,4-Hydroxybenzy
lacetone,4Hydroxybenzylacetone,4-(p-Hydroxyphenyl)-2-butanone,4(pHydroxyphenyl)2butanone,"2-Butanone, 4-(4-hydroxyphenyl)-","2Butanone, 4(4hydroxyphenyl)",Betuligenol,p-Hydroxybe,pHydroxybe,T2S0633}

> <pdid>
PD087280

> <targets>
{Others,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{21648}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
 20 15  1  0
 11 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20179

> <plate>
PLATE 012

> <well>
G3

> <supplier_cmpd_name>
PJ34

> <ctcr_id>
11670

> <supplier_cmpd_id>
T6197

> <smiles>
CN(C)CC(=O)Nc1cc2c([nH]c(=O)c3ccccc23)cc1

> <pd_targets>
{PARP1,PARP3,TNKS,PARP2,PARP10,PARP15,PARP12,PARP4,PARP14,TNKS2,TRPM2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Poly ADP-ribose polymerases","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Transport of small molecules","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","Ion channel transport","Influenza
 Infection","PIP3 activates AKT signaling","Resolution of Abasic Sites (AP sites)","SARS-CoV Infections","Stimuli-sensing channels","Influenza Viral RNA Transcription and Replication","PTEN Regulation
","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SARS-CoV-1 Infection","TRP channels","vRNA Synthesis","Regulation of PTEN stability and activity","POLB-Dependent Long
 Patch Base Excision Repair","Translation of structural proteins","Maturation of nucleoprotein"}

> <broad_targets>
{EEF2,PARP1,PARP15,PARP3}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{PJ34,344458-19-1,344458191,pj-34,pj34,"N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE","N~2~,N~2~DIMETHYLN~1~(6OXO5,6DIHYDROPHENANTHRIDIN2YL)GLYCINAMIDE",2-(dimethylamino)-N
-(6-oxo-5H-phenanthridin-2-yl)acetamide,2(dimethylamino)N(6oxo5Hphenanthridin2yl)acetamide,"2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide","2(dimethylamino)N(6oxo5,6dihydrophenant
hridin2yl)acetamide",CHEMBL372303,P34,"PJ 34",T6197}

> <pdid>
PD004483

> <targets>
{PARP1,PARP2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{4858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20180

> <plate>
PLATE 012

> <well>
G4

> <supplier_cmpd_name>
Pectolinarigenin

> <ctcr_id>
12911

> <supplier_cmpd_id>
T6S0413

> <smiles>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O

> <pd_targets>
{NFKB1,NFKB2,RELA,PYK,RORC,POLB,KMT2A,MEN1,NPC1,RAB9A,MAPT,MAPK14,OPRD1,KIT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Membrane receptor",Transferase,"Nuclear receptor",Reader,Hydrolase,Kinase,"Family A G protein-coupled recep
tor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Short peptide re
ceptor (family A GPCR)","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Opioid receptor","Tyrosine protein kinase PDGFR family","CM
GC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Catalytic receptors","1F. Retinoic acid-related o
rphans","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Opioid receptors","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine 
kinase","p38 subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","DNA Repair","Transport of small molecules","Signal Transduction","Neuronal System",Disease,"Innate Immune System","RNA Polymerase II Transcription",
"Base Excision Repair","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","Transmission across Chemical Synapses","Signaling by GPCR","Diseases of signal transduction 
by growth factor receptors and second messengers","Toll-like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Plasma lipoprotein clearance","Rho GTPase cycle
","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Signaling by KIT in disease","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","LDL clearance","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like recep
tors)","Drug resistance of KIT mutants","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","RHOBTB3 ATPa
se cycle","Post NMDA receptor activation events","Peptide ligand-binding receptors","Dasatinib-resistant KIT mutants","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activatio
n of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pectolinarigenin,520-12-7,520127,Pectolinaringenin,"5,7-Dihydroxy-4',6-dimethoxyflavone","5,7Dihydroxy4',6dimethoxyflavone",4'-Methylcapillarisin,4'Methylcapillarisin,"5,7-Dihydroxy-6-methoxy-2-(4-me
thoxyphenyl)-4-benzopyrone","5,7Dihydroxy6methoxy2(4methoxyphenyl)4benzopyrone",UNII-4U3UZ1K35N,UNII4U3UZ1K35N,"5,7-Dihydroxy-6,4'-dimethoxyflavone","5,7Dihydroxy6,4'dimethoxyflavone",5,7-dihydroxy-6-
met,7dihydroxy6met,T6S0413}

> <pdid>
PD086900

> <targets>
{Others,COX,Lipoxygenase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20181

> <plate>
PLATE 012

> <well>
G5

> <supplier_cmpd_name>
INO-1001

> <ctcr_id>
1923

> <supplier_cmpd_id>
T6329

> <smiles>
NC(=O)c1cccc(N)c1

> <pd_targets>
{PARP1,CYP2D6,ALDH1A1,CYP2C9,PARP2,LMNA,KDM4E,HSD17B10,HPGD,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transferase,"Cytochrome P450",Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Cysteine protease","Cytochrome P450
 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C9","Cyst
eine protease C1A family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin syn
thases","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Infectious disease","Biological oxidations","Base Excision Repair",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of lipids","Influenza 
Infection","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","M Phase","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs
)","Influenza Viral RNA Transcription and Replication","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","vRNA Synthesis",Xenobiotics,"POLB-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Biosynthesis of D-series resolvin
s","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{3-aminobenzamide,3aminobenzamide,3544-24-9,3544249,m-Aminobenzamide,mAminobenzamide,"Benzamide, 3-amino-","Benzamide, 3amino",3-Amino-benzamide,3Aminobenzamide,"Benzamide, m-amino-","Benzamide, mamin
o",meta-aminobenzamide,metaaminobenzamide,3-ABA,3ABA,"3-amino benzamide","3amino benzamide",aniline-3-carboxamide,aniline3carboxamide,MFCD00007989,3-AB,3AB,"3-aminobenzoic acid amide","3aminobenzoic a
cid amide",UNII-8J365YF1YH,UNII8J365YF1YH,3-,3,T6329,1503694,INO-1001,3-AMINOBENZAMIDE}

> <pdid>
PD000889

> <targets>
{PARP}

> <classes>
{killer cell blocker,antiproliferative,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{1645}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -4.2032   -5.2072    0.0000 C   0  0
   -5.6950   -5.3640    0.0000 C   0  0
   -6.3051   -3.9937    0.0000 C   0  0
   -7.7697   -3.6782    0.0000 C   0  0
   -8.2289   -2.2502    0.0000 C   0  0
   -8.7778   -4.7901    0.0000 C   0  0
   -8.3186   -6.2181    0.0000 O   0  0
  -10.2449   -4.4740    0.0000 C   0  0
  -11.2529   -5.5860    0.0000 C   0  0
  -12.7201   -5.2699    0.0000 C   0  0
  -13.1793   -3.8419    0.0000 C   0  0
  -14.1863   -4.9533    0.0000 C   0  0
  -13.7276   -6.3812    0.0000 O   0  0
   -9.2360   -3.3616    0.0000 O   0  0
   -6.4449   -6.6630    0.0000 O   0  0
   -2.6825   -4.6302    0.0000 C   0  0
   -6.5657   -2.3883    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5801    0.0303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 20 30  1  0
 18 31  1  0
 16 32  1  0
 15 33  1  0
 11 34  1  0
  4 35  1  0
  3 36  1  0
  2 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20182

> <plate>
PLATE 012

> <well>
G6

> <supplier_cmpd_name>
Cucurbitacin IIb

> <ctcr_id>
12912

> <supplier_cmpd_id>
T4S1469

> <smiles>
CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cucurbitacin IIb","Dihydrocucurbitacin F",50298-90-3,50298903,T4S1469}

> <pdid>
PD071349

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{4482418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.6534   -2.3620    0.0000 O   0  0
    8.9527   -1.6124    0.0000 P   0  0
    8.9527   -0.1124    0.0000 O   0  0
    8.9527   -3.1124    0.0000 O   0  0
   10.2520   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20183

> <plate>
PLATE 012

> <well>
G7

> <supplier_cmpd_name>
Rucaparib Phosphate

> <ctcr_id>
1217

> <supplier_cmpd_id>
T6127

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.O[P](O)(O)=O

> <pd_targets>
{DYRK1A,PARP12,PARP1,PARP4,PARP3,PARP14,PRKD2,PARP2,PARP15,PARP10,TNKS2,PIM1,CDK1,TNKS,H6PD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","CMGC protein kinase DYRK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family",
"CMGC protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificity tyrosine-(Y)-phosph
orylation regulated kinase (DYRK) family","Protein kinase D (PKD) family","PIM family","Cyclin-dependent kinase (CDK) family","Dyrk1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"DNA Repair","Signal Transduction",Mitotic,"Infectious disease","Metabolism of lipids","Base Excision Repair","Intracellular signaling by second messengers","Diseases 
of signal transduction by growth factor receptors and second messengers","Mitotic G1 phase and G1/S transition","Influenza Infection","SARS-CoV Infections","Sphingolipid metabolism","Resolution of Aba
sic Sites (AP sites)","PIP3 activates AKT signaling","FLT3 signaling in disease","Regulation of mitotic cell cycle","G0 and Early G1","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 In
fection","Sphingolipid de novo biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Signaling by FLT3 ITD and TKD mutants","APC/C-mediated de
gradation of cell cycle proteins","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","STAT5 activation d
ownstream of FLT3 ITD mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Maturation of nucleoprotein","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"Rucaparib phosphate",459868-92-9,459868929,AG-014699,AG014699,PF-01367338,PF01367338,"Rucaparib (phosphate)","AG 014699","Rucaparib (AG-014699,PF-01367338)","Rucaparib (AG014699,PF01367338)",AG-1469
9,AG14699,AG-014447,AG014447,UNII-H3M9955244,UNIIH3M9955244,"459868-92-9 (phosphate)","459868929 (phosphate)","Rucaparib phosphate (USAN)",H3M99552,T4463,T6127,756644,S1098,Rucaparib,"Rucaparib Phosph
ate","Rucaparib (AG-014699 , PF-01367338)"}

> <pdid>
PD018527

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{9931953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    5.5909    0.3358    0.0000 C   0  0
    4.1081    0.5621    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.0836   -3.8671    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
   -2.5650   -3.5384    0.0000 C   0  0
   -3.0579   -4.9368    0.0000 C   0  0
   -4.5569   -4.8812    0.0000 C   0  0
   -4.9672   -3.4385    0.0000 C   0  0
   -6.3756   -2.9224    0.0000 O   0  0
   -3.7219   -2.6024    0.0000 O   0  0
   -5.4829   -6.0613    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.1212   -2.5318    0.0000 O   0  0
    5.0539   -4.0303    0.0000 C   0  0
    6.2266   -4.9656    0.0000 O   0  0
    3.6079   -4.4294    0.0000 C   0  0
    3.0807   -5.8337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 16 20  1  0
 11 21  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20184

> <plate>
PLATE 012

> <well>
G8

> <supplier_cmpd_name>
Tuberstemonine

> <ctcr_id>
12913

> <supplier_cmpd_id>
T6S0084

> <smiles>
CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tuberostemonin,Tuberstemonine,DTXSID60988496,NSC366235,AKOS015897161,NSC-366235,LS-14968,LS14968,FT-0777481,FT0777481,N1919,20460-41-7,20460417,T4953,T6S0084,Neotuberostemonine}

> <pdid>
PD071373

> <targets>
{Others}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{435242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 N   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 N   0  0
   -3.8964   -0.7545    0.0000 O   0  0
    6.2990    1.1171    0.0000 Cl  0  0
    3.7990    1.1171    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20185

> <plate>
PLATE 012

> <well>
G9

> <supplier_cmpd_name>
BGP-15

> <ctcr_id>
11612

> <supplier_cmpd_id>
T3649

> <smiles>
C1CCN(CC1)CC(CON=C(c1cnccc1)N)O.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GP1,BGP-15,BGP15,"BGP-15 HCl","BGP15 HCl","66611-37-8 (HCl)","66611378 (HCl)","BGP 15",ANW-73474,ANW73474,AK-59717,AK59717,T3649}

> <pdid>
PD045018

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{70701185}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 86 94  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.4921   -4.3515    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1789   -7.2876    0.0000 C   0  0
    4.6381   -7.4873    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    6.7155   -9.0514    0.0000 C   0  0
    8.2046   -9.2324    0.0000 C   0  0
    9.1058   -8.0333    0.0000 C   0  0
    8.5180   -6.6533    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
   10.5949   -8.2142    0.0000 O   0  0
    8.7924  -10.6124    0.0000 O   0  0
    5.8163  -10.2531    0.0000 O   0  0
    6.4065  -11.6330    0.0000 C   0  0
    5.5095  -12.8353    0.0000 C   0  0
    6.1022  -14.2132    0.0000 C   0  0
    7.5918  -14.3890    0.0000 C   0  0
    8.4889  -13.1868    0.0000 C   0  0
    7.8962  -11.8088    0.0000 O   0  0
    9.9797  -13.3595    0.0000 C   0  0
   10.8750  -12.1560    0.0000 O   0  0
    8.1845  -15.7669    0.0000 O   0  0
    5.2051  -15.4155    0.0000 O   0  0
    4.0187  -12.6626    0.0000 O   0  0
    3.1229  -13.8668    0.0000 C   0  0
    1.6326  -13.6963    0.0000 C   0  0
    0.7398  -14.9017    0.0000 C   0  0
    1.3372  -16.2776    0.0000 C   0  0
    2.8275  -16.4481    0.0000 C   0  0
    3.7203  -15.2427    0.0000 O   0  0
    0.4444  -17.4829    0.0000 O   0  0
   -0.7505  -14.7311    0.0000 O   0  0
    1.0351  -12.3205    0.0000 O   0  0
    3.7912   -2.1457    0.0000 C   0  0
   -0.6740   -1.5874    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    1.6950   -0.7193    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    1.6991    6.2861    0.0000 C   0  0
    2.1795    7.7071    0.0000 C   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.6407    6.8751    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.5651    5.2033    0.0000 C   0  0
   11.0359    5.4977    0.0000 C   0  0
   11.5163    6.9187    0.0000 C   0  0
   10.5259    8.0453    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   11.0036    9.4680    0.0000 C   0  0
   10.0116   10.5932    0.0000 O   0  0
   12.9871    7.2132    0.0000 O   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.0847    3.7823    0.0000 O   0  0
    4.1307    9.4226    0.0000 O   0  0
    1.1891    8.8336    0.0000 O   0  0
    0.2283    5.9917    0.0000 O   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 53 56  1  0
 52 57  1  0
 51 58  1  0
 20 59  1  0
 16 60  1  0
 13 61  1  0
 11 62  1  0
  6 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  0
 78 79  1  0
 75 80  1  0
 74 81  1  0
 73 82  1  0
 67 83  1  0
 66 84  1  0
 65 85  1  0
  2 86  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20186

> <plate>
PLATE 012

> <well>
G10

> <supplier_cmpd_name>
Notoginsenoside Fa

> <ctcr_id>
12914

> <supplier_cmpd_id>
T3S1589

> <smiles>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fa",88100-04-3,88100043,HY-N2530,HYN2530,AKOS030530157,CS-0022801,CS0022801,FT-0775885,FT0775885,T3S1589,T3919,T3918,"Ginsenoside Rb2","Ginsenoside Rb3"}

> <pdid>
PD162530

> <targets>
{Others,Endogenous Metabolite,GPR120,Influenza Virus}

> <classes>
{Neuroscience,Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75054973}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 N   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 C   0  0
   -2.7509    5.2443    0.0000 C   0  0
   -1.9874    3.9532    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20187

> <plate>
PLATE 012

> <well>
G11

> <supplier_cmpd_name>
Olaparib

> <ctcr_id>
6030

> <supplier_cmpd_id>
T3015

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5

> <pd_targets>
{PARP10,TNKS2,PARP16,PARP1,PARP3,PARP2,TNKS,PARP12,PARP15,PARP4,PARP6}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{Olaparib,763113-22-0,763113220,AZD2281,Lynparza,KU-0059436,KU0059436,"AZD 2281",AZD-2281,"Olaparib (AZD2281, Ku-0059436)","Olaparib (AZD2281, Ku0059436)",UNII-WOH1JD9AR8,UNIIWOH1JD9AR8,KU-59436,KU594
36,AZD2281(olaparib),MFCD13185161,WOH1JD9AR8,"Olaparib (AZD-2281)","Olaparib (AZD2281)",C24H23FN4O3,CHEBI:83766,AZ2281,937799-91-2,937799912,O,T3015,753686,S1060,olaparib}

> <pdid>
PD003576

> <targets>
{PARP,Autophagy,Mitophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{23725625}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.0000    2.7760    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  5
    3.1202   -2.0921    0.0000 O   0  0
    1.8949   -4.8318    0.0000 O   0  0
    5.6209   -1.0279    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  5  9  1  0
  4 10  1  0
  2 11  1  0
  1 12  1  0
M  CHG  2  10  -1  13   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20188

> <plate>
PLATE 012

> <well>
G12

> <supplier_cmpd_name>
Sodium ascorbate

> <ctcr_id>
4793

> <supplier_cmpd_id>
T6674

> <smiles>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate","(+)Sodium Lascorbate;Vitamin C sodium salt;Sodium Lascorbate","L-Ascorbic acid, sodium salt","LAscorbic acid, sodium salt","L-Ascorb
ic acid, sodium salt (1:1)","LAscorbic acid, sodium salt (1:1)","l-Ascorbate, sodium","lAscorbate, sodium",SCHEMBL19378674,AKOS016373592,MCULE-8774510897,MCULE8774510897,7317-67-1,7317671,FT-0627703,F
T0627703,2,3-Didehydro-3-O-natrio,3Didehydro3Onatrio,T0590,S4245,"Sodium erythorbate","Sodium ascorbate"}

> <pdid>
PD052148

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23424000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    1.7999   -5.7187    0.0000 C   0  0
    2.5525   -4.4212    0.0000 C   0  0  2  0  0  0
    3.3694   -5.6356    0.0000 C   0  0
    4.7965   -5.1735    0.0000 C   0  0
    4.7981   -3.6735    0.0000 C   0  0
    3.3720   -3.2085    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 N   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  2  0
 17  9  1  0
 17 18  1  0
 18  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20189

> <plate>
PLATE 012

> <well>
G13

> <supplier_cmpd_name>
Veliparib

> <ctcr_id>
3738

> <supplier_cmpd_id>
T2591

> <smiles>
C[C@@]1(CCCN1)c2[nH]c3cccc(C(N)=O)c3n2

> <pd_targets>
{PARP12,PARP3,PARP10,TNKS2,PARP1,PARP2,TNKS,PARP14,PARP4}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT88,Veliparib,912444-00-9,912444009,ABT-888,ABT888,"ABT 888","ABT-888 (Veliparib)","ABT888 (Veliparib)",(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide,(R)2(2methylpyrrolidin2yl)1
Hbenzo(d)imidazole4carboxamide,"Veliparib free base",UNII-01O4K0631N,UNII01O4K0631N,2-((2R)-2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide,2((2R)2Methylpyrrolidin2yl)1Hbenzimidazole4carboxami
de,2-((2R)-2,2((2R)2,T2591,S1004,veliparib}

> <pdid>
PD003637

> <targets>
{PARP,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11960529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  5
    1.3000    0.7500    0.0000 O   0  3
    3.8007    0.0004    0.0000 C   0  5
    5.1000    0.7500    0.0000 O   0  3
    7.6007    0.0004    0.0000 C   0  5
    8.9000    0.7500    0.0000 O   0  3
   14.0000   -0.7504    0.0000 C   0  0
   12.7000   -0.0004    0.0000 C   0  0
   11.4007   -0.7500    0.0000 O   0  0
   12.7000    1.4996    0.0000 O   0  0
   15.2992   -0.0008    0.0000 N   0  0
   17.8007    0.0004    0.0000 Cl  0  0
   19.0999    0.7500    0.0000 Ru  0  0
  1  2  3  0
  3  4  3  0
  5  6  3  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 12 13  1  0
M  CHG  6   1  -1   2   1   3  -1   4   1   5  -1   6   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20190

> <plate>
PLATE 012

> <well>
G14

> <supplier_cmpd_name>
CORM-3

> <ctcr_id>
12915

> <supplier_cmpd_id>
T6454

> <smiles>
[C-]#[O+].[C-]#[O+].[C-]#[O+].C(C(=O)O)N.Cl[Ru]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CORM3,T6454,CORM-3}

> <pdid>
PD087643

> <targets>
{Others,NF-ºB,NOD-like Receptor (NLR)}

> <classes>
{Others,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{137797059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1047    0.0001    0.0000 C   0  0
   -4.4642   -1.3160    0.0000 N   0  0
   -5.5800   -2.3185    0.0000 C   0  0
   -6.8783   -1.5671    0.0000 C   0  0
   -6.5649   -0.1002    0.0000 C   0  0
   -5.8521    1.3006    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 N   0  0
    6.3039    0.7175    0.0000 Cl  0  0
    3.8039    0.7175    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20191

> <plate>
PLATE 012

> <well>
G15

> <supplier_cmpd_name>
Veliparib dihydrochloride

> <ctcr_id>
11414

> <supplier_cmpd_id>
T2105

> <smiles>
c1cc(c2c(c1)nc([nH]2)C1(NCCC1)C)C(=O)N.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{912445-04-6,912445046,SCHEMBL2368889,AKOS026750354,FT-0689280,FT0689280,T2105,"Veliparib dihydrochloride"}

> <pdid>

> <targets>
{PARP1,PARP2}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{25193407}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8990    0.7562    0.0000 C   0  0
    5.1972    1.5093    0.0000 C   0  0
    5.1911    3.0093    0.0000 C   0  0
    6.4871    3.7647    0.0000 C   0  0  1  0  0  0
    6.4810    5.2646    0.0000 O   0  0
    7.7892    3.0200    0.0000 C   0  0
    7.7953    1.5200    0.0000 C   0  0  2  0  0  0
    9.0974    0.7753    0.0000 O   0  0
    6.4994    0.7647    0.0000 C   0  0
    6.5056   -0.7353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 12  1  0
 17 18  1  6
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 21  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20192

> <plate>
PLATE 012

> <well>
G16

> <supplier_cmpd_name>
Alfacalcidol

> <ctcr_id>
3916

> <supplier_cmpd_id>
T6374

> <smiles>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C/C=C3\C[C@@H](O)C[C@H](O)C3=C

> <pd_targets>
{SLC6A2,VDR}

> <pathway_gtopdb>
{Transporter,"Transcription factor","Electrochemical transporter","Nuclear receptor","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","SLC06 neurotransmitter transporter fam
ily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","Nuclear hormone receptors","SLC6 neurotransmitter transporter family","1I. Vitamin D receptor-like receptors","Monoamine transporter subfa
mily"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Disorders of transmembrane transporters","Post-translational protein modification","SLC transporter disorders",SUMOylation,"Defective SLC6A2 causes orthostatic intol
erance (OI)","SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{CYP27B1,VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{RESTW121,alfacalcidol,Etalpha,41294-56-8,41294568,"Alpha D3","(5E,7Z)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol","(5E,7Z)(1S,3R)9,10seco5,7,10(19)cholestatriene1,3diol",SR-05000001482,SR05
000001482,"(1S,3R,5E,7Z)-9,10-secocholesta-5,7,10-triene-1,3-diol","(1S,3R,5E,7Z)9,10secocholesta5,7,10triene1,3diol",NCGC00181014-01,NCGC0018101401,PubChem18819,DSSTox_CID_2569,DSSToxCID2569,DSSTox-C
ID-2569,"DSSTox CID 2569",DSSTox_RID_76634,DSSToxRID76634,DSSTox-RID-76634,"DSSTox RID 76634",DSS,T6374,Prestw-1211,Alfacalcidol}

> <pdid>
PD009493

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5284515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20193

> <plate>
PLATE 012

> <well>
G17

> <supplier_cmpd_name>
1,5-Isoquinolinediol

> <ctcr_id>
12916

> <supplier_cmpd_id>
T7042

> <smiles>
Oc1cccc2c1cc[nH]c2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,5isoquinolinediol",5154-02-9,5154029,"isoquinoline-1,5-diol","isoquinoline1,5diol","1,5-Dihydroxyisoquinoline","1,5Dihydroxyisoquinoline",5-HYDROXYISOQUINOLINE-1(2H)-ONE,5HYDROXYISOQUINOLINE1(2H)O
NE,5-Hydroxyisocarbostyril,5Hydroxyisocarbostyril,5-Hydroxy-1(2H)-isoquinolinone,5Hydroxy1(2H)isoquinolinone,5-HYDROXYISOQUINOLIN-1(2H)-ONE,5HYDROXYISOQUINOLIN1(2H)ONE,5-hydroxy-2H-isoquinolin-1-one,5
hydroxy2Hisoquinolin1one,CHEMBL338314,CHEBI:,T7042,"1,5-Isoquinolinediol"}

> <pdid>
PD015263

> <targets>
{PARP1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{1340}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    6.4309   -1.8262    0.0000 N   0  0
    4.9401   -1.9919    0.0000 C   0  0  2  0  0  0
    3.9552   -0.8843    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7410   -2.9885    0.0000 C   0  0
    4.2164   -3.2994    0.0000 C   0  0
    4.0754   -4.8020    0.0000 C   0  0
    5.4336   -4.1694    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0  2  0  0  0
   -4.6559   -4.9407    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 19  1  0
 21 22  1  6
 18 23  1  0
 23 13  1  0
 23 24  2  0
 24  9  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20194

> <plate>
PLATE 012

> <well>
G18

> <supplier_cmpd_name>
Sitafloxacin Hydrate

> <ctcr_id>
7190

> <supplier_cmpd_id>
T6349

> <smiles>
N[C@@H]1CN(CC12CC2)c3c(F)cc4C(=O)C(=CN([C@@H]5C[C@@H]5F)c4c3Cl)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{S18440,Sitafloxacin,127254-12-0,127254120,Gracevit,"Sitafloxacin Sesquihydrate","DU 6859",163253-35-8,163253358,UNII-3GJC60U4Q8,UNII3GJC60U4Q8,DU-6859a,DU6859a,"Sitafloxacin isomer II","DU 6859A",C19
H18ClF2N3O3,3GJC60U4Q8,CHEBI:4304,"Sitafloxacin (INN)",STFX,DU-6859,DU6859,127254-10-8,127254108,"Sitafloxacin is",S2152,"Sitafloxacin Hydrate"}

> <pdid>
PD014553

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{461399,40466933}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.6534   -2.3620    0.0000 O   0  0
    8.9527   -1.6124    0.0000 P   0  0
    8.9527   -0.1124    0.0000 O   0  0
    8.9527   -3.1124    0.0000 O   0  0
   10.2520   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20195

> <plate>
PLATE 012

> <well>
G19

> <supplier_cmpd_name>
Rucaparib

> <ctcr_id>
1217

> <supplier_cmpd_id>
T4463

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.O[P](O)(O)=O

> <pd_targets>
{DYRK1A,PARP12,PARP1,PARP4,PARP3,PARP14,PRKD2,PARP2,PARP15,PARP10,TNKS2,PIM1,CDK1,TNKS,H6PD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","CMGC protein kinase DYRK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family",
"CMGC protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificity tyrosine-(Y)-phosph
orylation regulated kinase (DYRK) family","Protein kinase D (PKD) family","PIM family","Cyclin-dependent kinase (CDK) family","Dyrk1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"DNA Repair","Signal Transduction",Mitotic,"Infectious disease","Metabolism of lipids","Base Excision Repair","Intracellular signaling by second messengers","Diseases 
of signal transduction by growth factor receptors and second messengers","Mitotic G1 phase and G1/S transition","Influenza Infection","SARS-CoV Infections","Sphingolipid metabolism","Resolution of Aba
sic Sites (AP sites)","PIP3 activates AKT signaling","FLT3 signaling in disease","Regulation of mitotic cell cycle","G0 and Early G1","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 In
fection","Sphingolipid de novo biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Signaling by FLT3 ITD and TKD mutants","APC/C-mediated de
gradation of cell cycle proteins","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","STAT5 activation d
ownstream of FLT3 ITD mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Maturation of nucleoprotein","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"Rucaparib phosphate",459868-92-9,459868929,AG-014699,AG014699,PF-01367338,PF01367338,"Rucaparib (phosphate)","AG 014699","Rucaparib (AG-014699,PF-01367338)","Rucaparib (AG014699,PF01367338)",AG-1469
9,AG14699,AG-014447,AG014447,UNII-H3M9955244,UNIIH3M9955244,"459868-92-9 (phosphate)","459868929 (phosphate)","Rucaparib phosphate (USAN)",H3M99552,T4463,T6127,756644,S1098,Rucaparib,"Rucaparib Phosph
ate","Rucaparib (AG-014699 , PF-01367338)"}

> <pdid>
PD018527

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{9931953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  2  0  0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0  1  0  0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0  2  0  0  0
    5.1923    7.5071    0.0000 O   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 17  1  0
 24 25  2  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 10  1  0
 29 13  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20196

> <plate>
PLATE 012

> <well>
G20

> <supplier_cmpd_name>
Doxercalciferol

> <ctcr_id>
7561

> <supplier_cmpd_id>
T6112

> <smiles>
CC(C)[C@H](C)\C=C\[C@@H](C)C1CCC2\C(=C\C=C\3/C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C

> <pd_targets>
{VDR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{Hectorol,54573-75-0,54573750,"Doxercalciferol (Hectorol)",CHEMBL4303476,BCPP000251,(24S)-1alpha-Hydroxyergocalciferol,(24S)1alphaHydroxyergocalciferol,ZINC52509431,BCP9000627,CCG-264895,CCG264895,NCG
C00386145-01,NCGC0038614501,S1467,AB01566821_01,AB0156682101,AB01566821-01,"AB01566821 01",Doxercalciferol}

> <pdid>
PD012246

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46931009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  3
    1.2946    3.7531    0.0000 O   0  5
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  4  10   1  11  -1  13   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20197

> <plate>
PLATE 012

> <well>
G21

> <supplier_cmpd_name>
Nitromide

> <ctcr_id>
4565

> <supplier_cmpd_id>
T0356

> <smiles>
NC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"3,5Dinitrobenzamide",nitromide,121-81-3,121813,Tristat,Unistat,"Benzamide, 3,5-dinitro-","Benzamide, 3,5dinitro","component of Unistat-3","component of Unistat3","Nitromide (USAN)","component of Tri
stat",Nitroamide,UNII-9DUJ3CMK8S,UNII9DUJ3CMK8S,9DUJ3CMK8S,NSC60719,MFCD00007985,NCGC00094736-01,NCGC0009473601,DSSTox_CID_25836,DSSToxCID25836,DSSTox-CID-25836,"DSSTox CID 25836",D,T0356,1500435,Nitr
omide,NITROMIDE}

> <pdid>
PD001836

> <targets>
{Parasite}

> <classes>
{coccidiostat,antibacterial,Anti-infection}

> <pubchem_cids>
{4511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.6060   -2.9986    0.0000 O   0  0
    3.9082   -3.7449    0.0000 C   0  0
    3.9139   -5.2448    0.0000 O   0  0
    5.2046   -2.9903    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20198

> <plate>
PLATE 012

> <well>
G22

> <supplier_cmpd_name>
Acetyl shikonin

> <ctcr_id>
12917

> <supplier_cmpd_id>
T5S2343

> <smiles>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

> <pd_targets>
{TERT,TOP1}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Chromosome Maintenance","Post-translational protein modification","Telomere Maintenance",SUMOylation,"Extension of Telomeres","SUMO E3 ligases SUMOylate target 
proteins","Telomere Extension By Telomerase","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetylshikonin,54984-93-9,54984939,24502-78-1,24502781,"Shikonin, acetyl",CHEBI:81069,NSC-291844,NSC291844,"acetyl shikonin","(1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) acetate"
,"(1(5,8dihydroxy1,4dioxonaphthalen2yl)4methylpent3enyl) acetate","Alkannin, monoacetate","NSC 291844","ARNEBIN 3",ARNEBIN-3,ARNEBIN3,ALKAN,T5S2343,"Acetyl shikonin"}

> <pdid>
PD087606

> <targets>
{Others,AChE,Cytochrome P450}

> <classes>
{Others,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{32464}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
    1.7500    4.2900    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 17 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20199

> <plate>
PLATE 012

> <well>
H3

> <supplier_cmpd_name>
12-Epinapelline

> <ctcr_id>
12918

> <supplier_cmpd_id>
T4S1869

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2EPINAPELLIN,12-Epinapelline,12Epinapelline,Napelline,110064-71-6,110064716,Oprea1_157914,Oprea1157914,Oprea1-157914,"Oprea1 157914",Oprea1_176735,Oprea1176735,Oprea1-176735,"Oprea1 176735",5008-52-6
,5008526,BBL034031,STL372883,AKOS025247989,MCULE-7825701336,MCULE7825701336,FT-0775325,FT0775325,T4S1869}

> <pdid>
PD053409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3133561}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -7.7942    1.5000    0.0000 O   0  0
   -7.7942   -1.5000    0.0000 O   0  0
   -5.1992   -3.0009    0.0000 C   0  0
   -6.5001   -3.7494    0.0000 C   0  0
   -6.5032   -5.2502    0.0000 C   0  0
   -7.8033   -5.9984    0.0000 C   0  0
   -5.2054   -6.0025    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20  8  1  0
 17 21  1  0
 16 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20201

> <plate>
PLATE 012

> <well>
H5

> <supplier_cmpd_name>
gamma-Mangostin

> <ctcr_id>
12920

> <supplier_cmpd_id>
T4S1637

> <smiles>
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)O)CC=C(C)C)O)C

> <pd_targets>
{PTGS1,PTGS2,NANH,PTPN1,IDH1,MGAM2,CYP19A1,GAA,MGAM,SI,FASN,NUDT1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Transferase,"Protein Phosphatase","Cytochrome P450 family 19","Tyrosine protein phosphatase","Cytochrome P450 family 19A","Cytochrome P45
0 19A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Phosphatases,"1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","2.3.1.-  Acyltransferases",Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)",C
YP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of nucleotides","Fatty
 acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Metabolism of cofactors","Phase I - Functionalization of compounds","Metabolism of steroi
ds","Nucleobase catabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","NADPH regeneration","Cytochrome P450 - arranged by substrate type","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","Purine catabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors 
and channels","Endogenous sterols","Activation of gene expression by SREBF (SREBP)","Phosphate bond hydrolysis by NUDT proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMMAMANGOSTI,gamma-Mangostin,gammaMangostin,31271-07-5,31271075,Normangostin,"1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2en1yl)9Hxanth
en9one","1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2enyl)xanthen9one",CHEMBL260553,CHEBI:67548,9H-Xanthen-9-one,9HXanthen9one,1,3,6,7-tetrahyd
roxy,7tetrahydroxy,T4S1637}

> <pdid>
PD087658

> <targets>
{Others,5-HT Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{5464078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 57  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0  1  0  0  0
   -7.7988    1.4909    0.0000 C   0  0  1  0  0  0
   -9.0952    0.7364    0.0000 C   0  0  1  0  0  0
   -9.0900   -0.7636    0.0000 C   0  0  2  0  0  0
   -7.7884   -1.5091    0.0000 C   0  0  1  0  0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7832   -3.0091    0.0000 C   0  0
  -10.3865   -1.5181    0.0000 O   0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.8041    2.9909    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    0.4292   -3.2465    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 17  1  0
 26 27  2  0
 24 28  1  0
 22 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 33 37  1  6
 32 38  1  1
 31 39  1  1
 18 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 40  1  0
 43 46  1  0
 13 47  1  1
 12 48  1  6
 11 49  1  6
  5 50  1  1
  4 51  1  1
  3 52  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20202

> <plate>
PLATE 012

> <well>
H6

> <supplier_cmpd_name>
Robinin

> <ctcr_id>
12921

> <supplier_cmpd_id>
T2S0265

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Robinin,301-19-9,301199,"NSC 9222",Kaempferol-3-O-gal-rham-7-O-rham,Kaempferol3Ogalrham7Orham,"EINECS 206-113-3","EINECS 2061133",Kaempferol-3-O-robinoside-7-O-rhamnoside,Kaempferol3Orobinoside7Orham
noside,UNII-75RT1VGM60,UNII75RT1VGM60,75RT1VGM60,SpecPlus_000819,SpecPlus000819,SpecPlus-000819,"SpecPlus 000819",DivK1c_006915,DivK1c006915,DivK1c-006915,"DivK1c 006915",SCHEMBL241939,CHEBI:8878,MEGx
p0_001943,MEGxp0001943,MEGxp0-001943,"MEGxp0 001943",KBio1_001859,KBio1001859,KBio1-001859,"KBio1 001859",>=90.0,T2S0265}

> <pdid>
PD124214

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281693}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.7996    1.4883    0.0000 C   0  0
    6.4964   -0.7590    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20203

> <plate>
PLATE 012

> <well>
H7

> <supplier_cmpd_name>
Praeruptorin E

> <ctcr_id>
12427

> <supplier_cmpd_id>
T4S1422

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{72463-77-5,72463775,Praeruptorin?C,Praeruptorin?E,FT-0699036,FT0699036,T4S1422,T6S1418,"Praeruptorin E","Praeruptorin C"}

> <pdid>
PD086930

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{75596126}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20204

> <plate>
PLATE 012

> <well>
H8

> <supplier_cmpd_name>
4'-Demethylpodophyllotoxin

> <ctcr_id>
2409

> <supplier_cmpd_id>
T2S0029

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEMETHYLEPIPODOPHYLLOTOXI,NCGC00161927-01,NCGC0016192701,Spectrum2_000445,Spectrum2000445,Spectrum2-000445,"Spectrum2 000445",Spectrum3_001965,Spectrum3001965,Spectrum3-001965,"Spectrum3 001965",BSP
Bio_003565,BSPBio003565,BSPBio-003565,"BSPBio 003565",SPECTRUM1505328,SPBio_000490,SPBio000490,SPBio-000490,"SPBio 000490",CHEMBL1723729,SCHEMBL14478772,KBio3_002912,KBio3002912,KBio3-002912,"KBio3 00
2912",CCG-39962,CCG39962,NCGC00161927-02,NCGC0016192702,NCGC00161927-03,NCGC0016192703,BRD-A34380114-001-02-2,BRDA34380114001022,BRD-A34380114-001-03-0,BRDA34380114001030,T2S0029,T2937,1505328,4'-Deme
thylpodophyllotoxin,4'-Demethylepipodophyllotoxin,4'-DEMETHYLEPIPODOPHYLLOTOXIN}

> <pdid>
PD000934

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6710769}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 62  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.0704    4.8897    0.0000 C   0  0
   -7.4223    6.3103    0.0000 C   0  0
   -8.8021    6.8986    0.0000 O   0  0
   -6.1220    7.0581    0.0000 C   0  0
   -5.0090    6.0526    0.0000 C   0  0
   -5.6214    4.6833    0.0000 O   0  0
   -3.5423    6.3585    0.0000 C   0  0
   -2.5421    5.2407    0.0000 C   0  0
   -3.0739    7.7835    0.0000 C   0  0
   -8.5374    5.2026    0.0000 C   0  0
   -8.9928    2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 C   0  0
   -5.2995    3.9946    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 31 43  1  0
 29 44  1  0
 28 45  1  0
 24 46  1  0
 20 47  1  0
 47 16  1  0
 47 48  1  0
 47 49  1  0
 12 50  1  0
 50 51  1  0
 11 52  1  0
 10 53  1  0
  5 54  1  0
  4 55  1  0
  3 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20205

> <plate>
PLATE 012

> <well>
H9

> <supplier_cmpd_name>
Picfeltarraenin IB

> <ctcr_id>
12922

> <supplier_cmpd_id>
T4S1024

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picfeltarraenin IB",NSC382611,CHEMBL1967022,NSC-382611,NCI60_003660,NCI60003660,NCI60-003660,"NCI60 003660",FT-0775933,FT0775933,T4S1024}

> <pdid>
PD124278

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{343256}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20206

> <plate>
PLATE 012

> <well>
H10

> <supplier_cmpd_name>
threonine

> <ctcr_id>
12923

> <supplier_cmpd_id>
T2O2777

> <smiles>
CC(C(C(=O)O)N)O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TARS,TARS2,THNSL1}

> <broad_moa>
{}

> <synonyms>
{DL-Threonine,DLThreonine,"2-amino-3-hydroxybutanoic acid","2amino3hydroxybutanoic acid",80-68-2,80682,H-DL-Thr-OH,HDLThrOH,7004-04-8,7004048,"DL-2-Amino-3-hydroxybutanoic acid","DL2Amino3hydroxybutan
oic acid",H-DL-allo-Thr-OH,HDLalloThrOH,144-98-9,144989,"Threonine, DL-","Threonine, DL",UNII-760PJT2SS0,UNII760PJT2SS0,760PJT2SS0,DL-allothreonine,DLallothreonine,CHEBI:38263,DL-allo-Threonine,DLallo
Threonine,Allothreonine,T2O2777,threonine}

> <pdid>
PD001101

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{205}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.7395    0.7581    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    1.9200    1.4500    0.0000 C   0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0
    1.9200    0.0000    0.0000 C   0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    2.9294    1.1067    0.0000 O   0  0
    2.4724    2.5363    0.0000 C   0  0
    3.4807    3.6468    0.0000 O   0  0
    1.0066    2.8547    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -4.5468    6.8759    0.0000 O   0  0
   -5.8863    4.6501    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  2  0
 16 20  1  0
 16 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20207

> <plate>
PLATE 012

> <well>
H11

> <supplier_cmpd_name>
Pseudolaric acid A

> <ctcr_id>
12924

> <supplier_cmpd_id>
T4S0931

> <smiles>
CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pseudolaric acid A",82508-32-5,82508325,T4S0931}

> <pdid>
PD087561

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5195969}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
   10.2999    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20208

> <plate>
PLATE 012

> <well>
H12

> <supplier_cmpd_name>
L(+)-Ornithine hydrochloride

> <ctcr_id>
12925

> <supplier_cmpd_id>
T2O2701

> <smiles>
C(CC(C(=O)O)N)CN.Cl

> <pd_targets>
{FFP,HSD17B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GPRC6A}

> <broad_moa>
{"NFkB pathway modulator"}

> <synonyms>
{"(+)ORNITHINE HYDROCHLORID",1069-31-4,1069314,"DL-Ornithine hydrochloride","DLOrnithine hydrochloride","2,5-Diaminopentanoic acid hydrochloride","2,5Diaminopentanoic acid hydrochloride","DL-Ornithine
 monohydrochloride","DLOrnithine monohydrochloride",H-DL-Orn-OH.HCl,HDLOrnOH.HCl,"Ornithine, monohydrochloride","DL-ORNITHINE HCL","DLORNITHINE HCL",MFCD00065398,"DL-Ornithine, hydrochloride","DLOrnit
hine, hydrochloride",T2O2701,T0551,"L(+)-Ornithine hydrochloride","D-Ornithine monohydrochloride"}

> <pdid>
PD007380

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71598}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 70  0  0  0  0            999 V2000
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 O   0  0
    5.1442   -2.3838    0.0000 C   0  0
    5.6591   -3.7927    0.0000 C   0  0
    7.1366   -4.0512    0.0000 C   0  0
    8.0993   -2.9009    0.0000 C   0  0
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    8.5471   -0.3417    0.0000 O   0  0
    7.6515   -5.4601    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -4.1049    0.5636    0.0000 O   0  0
   -5.2007   -2.2289    0.0000 O   0  0
   -0.3635   -4.1280    0.0000 C   0  0
   -0.9097   -5.5251    0.0000 C   0  0
    0.0269   -6.6967    0.0000 C   0  0
    1.5099   -6.4713    0.0000 C   0  0
    2.4466   -7.6429    0.0000 C   0  0
    3.9296   -7.4175    0.0000 C   0  0
    4.4759   -6.0205    0.0000 C   0  0
    3.5392   -4.8489    0.0000 C   0  0
    2.0562   -5.0743    0.0000 C   0  0
    1.1195   -3.9027    0.0000 O   0  0
    5.9588   -5.7951    0.0000 O   0  0
    1.9003   -9.0399    0.0000 O   0  0
   -2.3931   -5.7538    0.0000 O   0  0
   -2.9376   -7.1523    0.0000 C   0  0
   -1.9988   -8.3222    0.0000 O   0  0
   -4.4209   -7.3810    0.0000 C   0  0
   -4.9672   -8.7780    0.0000 C   0  0
   -6.4501   -9.0035    0.0000 C   0  0
   -7.3869   -7.8320    0.0000 C   0  0
   -6.8407   -6.4349    0.0000 C   0  0
   -5.3578   -6.2094    0.0000 C   0  0
   -7.7775   -5.2634    0.0000 O   0  0
   -8.8698   -8.0575    0.0000 O   0  0
   -6.9963  -10.4005    0.0000 O   0  0
   -2.5242    2.0130    0.0000 O   0  0
    3.6038    1.8452    0.0000 O   0  0
    4.5699    2.9937    0.0000 C   0  0
    6.0468    2.7309    0.0000 O   0  0
    4.0593    4.4050    0.0000 C   0  0
    5.0232    5.5543    0.0000 C   0  0
    4.5100    6.9637    0.0000 C   0  0
    3.0327    7.2240    0.0000 C   0  0
    2.0687    6.0748    0.0000 C   0  0
    2.5820    4.6653    0.0000 C   0  0
    0.5915    6.3350    0.0000 O   0  0
    2.5195    8.6334    0.0000 O   0  0
    5.4740    8.1130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10  1  1  0
  9 11  1  0
  7 12  1  0
  3 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 13  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 18  1  0
 24 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 27  1  0
 33 37  1  0
 31 38  1  0
 28 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 42  1  0
 46 48  1  0
 45 49  1  0
 44 50  1  0
 17 51  1  0
  2 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 55  1  0
 59 61  1  0
 58 62  1  0
 57 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20209

> <plate>
PLATE 012

> <well>
H13

> <supplier_cmpd_name>
Theaflavine-3,3'-digallate

> <ctcr_id>
12926

> <supplier_cmpd_id>
T4S0554

> <smiles>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Theaflavine3,3'-digallate,3'digallate,T4S0554,"Theaflavine-3,3'-digallate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3589471}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
    5.0987   -0.7520    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20210

> <plate>
PLATE 012

> <well>
H14

> <supplier_cmpd_name>
Trigonelline hydrochloride

> <ctcr_id>
12927

> <supplier_cmpd_id>
T2927

> <smiles>
C[n+]1cccc(c1)C(=O)O.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Trigonelline hydrochloride",6138-41-6,6138416,"trigonelline chloride","3-Carboxy-1-methylpyridinium chloride","3Carboxy1methylpyridinium chloride",UNII-89A86B74I9,UNII89A86B74I9,"Pyridinium, 3-carbo
xy-1-methyl-, chloride","Pyridinium, 3carboxy1methyl, chloride","N-Methyl-3-carboxypyridinium chloride","NMethyl3carboxypyridinium chloride",1-methylpyridin-1-ium-,1methylpyridin1ium,T2927}

> <pdid>
PD056308

> <targets>
{Others,Bacterial,Fungal,HSV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{134606}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
   -4.9448   -1.3978    0.0000 C   0  0
   -3.7973   -0.4318    0.0000 C   0  0
   -2.3900   -0.9400    0.0000 N   0  0
   -2.3800   -3.8900    0.0000 C   0  0
   -1.8400   -2.3800    0.0000 C   0  0
   -3.1200   -1.6400    0.0000 C   0  0
   -3.1200   -0.1700    0.0000 C   0  0
   -1.8400    0.5600    0.0000 C   0  0
   -0.5600   -0.1700    0.0000 C   0  0
   -0.5600   -1.6400    0.0000 C   0  0
    0.7100   -2.3800    0.0000 C   0  0
    1.9800   -1.6400    0.0000 C   0  0
   -0.5600    1.3000    0.0000 C   0  0
    1.9800   -0.1700    0.0000 C   0  0
    0.7100    0.5600    0.0000 C   0  0
    0.7100    2.0400    0.0000 C   0  0
    1.9800    2.7700    0.0000 C   0  0
    2.5000    1.8400    0.0000 C   0  0
    2.4900    0.7700    0.0000 C   0  0
    3.2600    2.0400    0.0000 C   0  0
    4.5570    2.7934    0.0000 C   0  0
    3.2600    0.5600    0.0000 C   0  0
    4.5570   -0.1934    0.0000 O   0  0
   -0.5883    2.7912    0.0000 O   0  0
   -3.2482   -2.8966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 16 24  1  0
  5 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20211

> <plate>
PLATE 012

> <well>
H15

> <supplier_cmpd_name>
Bullatine A

> <ctcr_id>
12928

> <supplier_cmpd_id>
T4S0536

> <smiles>
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Denudatine,"Bullatine A",26166-37-0,26166370,FT-0697595,FT0697595,Q-100135,Q100135,T3S0626,T4S0536}

> <pdid>
PD071358

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4481785}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0  1  0  0  0
   -7.7988    1.4909    0.0000 C   0  0  1  0  0  0
   -9.0952    0.7364    0.0000 C   0  0  2  0  0  0
   -9.0900   -0.7636    0.0000 C   0  0  1  0  0  0
   -7.7884   -1.5091    0.0000 C   0  0  2  0  0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7863   -3.0099    0.0000 C   0  0
   -9.0838   -3.7626    0.0000 O   0  0
  -10.3865   -1.5181    0.0000 O   0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.8041    2.9909    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
  3 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20212

> <plate>
PLATE 012

> <well>
H16

> <supplier_cmpd_name>
Genistin

> <ctcr_id>
11421

> <supplier_cmpd_id>
T2882

> <smiles>
c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{AMPC,HPGD,LMNA,SMN1,NPC1,RAB9A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","SLC superfamily of solute carriers","Prostaglandin synthases","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of RNA","Transport of small molecules","Signal Transduction","Metabolism of lipids",Mitotic,"Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling
,"and clearance","Signaling by Rho GTPases","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","snRNP Assembly","Plasma lipoprotein clearance","Rho GTPase cycle","Biosynthesis of DH
A-derived SPMs","Mitotic Metaphase and Anaphase","LDL clearance","RHOBTB GTPase Cycle","Biosynthesis of D-series resolvins","Mitotic Anaphase","RHOBTB3 ATPase cycle","Nuclear Envelope (NE) Reassembly"
,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Genistin,529-59-9,529599,Genistine,"Genistein 7-glucoside","Genistein 7glucoside",Genistoside,"Genisteol 7-monoglucoside","Genisteol 7monoglucoside","Genistein 7-O-beta-D-glucoside","Genistein 7Obeta
Dglucoside",UNII-1POG3SCN5T,UNII1POG3SCN5T,"NSC 5112",Glucosyl-7-genistein,Glucosyl7genistein,CHEBI:27514,1POG3SCN5T,MFCD00016883,"Genistein, 7-O-beta-D-glucoside","Genistein, 7ObetaDglucoside",4',T28
82}

> <pdid>
PD019230

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281377}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    3.8755    9.7579    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20213

> <plate>
PLATE 012

> <well>
H17

> <supplier_cmpd_name>
Licochalcone B

> <ctcr_id>
12929

> <supplier_cmpd_id>
T4S0350

> <smiles>
COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one","3(3,4dihydroxy2methoxyphenyl)1(4hydroxyphenyl)prop2en1one",FT-0688310,FT0688310,T4S0350,"Licochalcone B"}

> <pdid>
PD087534

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{480788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.9873  -13.1122    0.0000 O   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -3.8983  -11.3525    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 15  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 11  1  0
 27 14  1  0
 27 28  1  6
 26 29  1  1
 23 30  1  6
 20 31  1  1
 16 32  1  1
  1 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20214

> <plate>
PLATE 012

> <well>
H18

> <supplier_cmpd_name>
Glycocholic acid

> <ctcr_id>
12930

> <supplier_cmpd_id>
T2831

> <smiles>
C(=O)(CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O)O)O

> <pd_targets>
{AMPC,GPBAR1,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Lipid-like ligand
 receptor (family A GPCR)","ABCB subfamily","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Bile acid receptor","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Anti-inf
lammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glycocholic acid",glycocholate,475-31-0,475310,N-Choloylglycine,NCholoylglycine,Cholylglycine,"Glycine, N-choloyl-","Glycine, Ncholoyl",UNII-G59NX3I3RT,UNIIG59NX3I3RT,N-CHOLYLGLYCINE,NCHOLYLGLYCINE,
G59NX3I3RT,CHEMBL411070,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine","3alpha,7alpha,12alphatrihydroxy5betacholan24oylglycine",CHEBI:17687,Glycocholic,T2831}

> <pdid>
PD000682

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10140}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   14.2999    2.2500    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 O   0  0
   20.7998   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20215

> <plate>
PLATE 012

> <well>
H19

> <supplier_cmpd_name>
Crocetin

> <ctcr_id>
12931

> <supplier_cmpd_id>
T4S0171

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{trans-Crocetin,transCrocetin,"2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","2,6,11,15tetramethylhexadeca2,4,6,8,10,12,14heptaenedioic acid",8022-19-3,8022193,BCP10848,AKOS030242
218,AK145425,NCI60_003871,NCI60003871,NCI60-003871,"NCI60 003871",DB-047289,DB047289,DB-056421,DB056421,FT-0624098,FT0624098,FT-0636605,FT0636605,"Trans-crocetin; Transcrocetin; TSC; NSC 407300","Tran
scrocetin; Transcrocetin; TSC; NSC 407300",T4S0171,Crocetin}

> <pdid>
PD077077

> <targets>
{Others,Endogenous Metabolite,iGluR}

> <classes>
{Others,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{73245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 O   0  0
    0.0080    7.5003    0.0000 C   0  0
   -1.2933    8.2481    0.0000 O   0  0
   -2.5920    7.4959    0.0000 C   0  0  1  0  0  0
   -2.5895    5.9951    0.0000 C   0  0
   -2.5869    4.4951    0.0000 N   0  0
   -3.8933    8.2437    0.0000 C   0  0
   -5.1924    7.4937    0.0000 C   0  0
   -6.4915    8.2437    0.0000 C   0  0
   -6.4915    9.7437    0.0000 C   0  0
   -5.1924   10.4937    0.0000 C   0  0
   -3.8934    9.7437    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    1.3070    9.7503    0.0000 O   0  0
    2.6060    7.5003    0.0000 C   0  0
    3.9051    8.2503    0.0000 O   0  0
    2.6060    6.0003    0.0000 C   0  0
    3.9050    5.2503    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25  8  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31  3  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20216

> <plate>
PLATE 012

> <well>
H20

> <supplier_cmpd_name>
Amygdalin

> <ctcr_id>
1365

> <supplier_cmpd_id>
T2795

> <smiles>
OCC1OC(OCC2OC(O[C@@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CASP3}

> <broad_moa>
{"caspase activator"}

> <synonyms>
{amygdalin,Amygdaloside,NSC15780,D-Amygdalin,DAmygdalin,NSC-15780,Mandelonitrile-.beta.-gentiobioside,Mandelonitrile.beta.gentiobioside,29883-15-6,29883156,D(-)-Mandelonitrile-.beta.-D-gentiobioside,D
()Mandelonitrile.beta.Dgentiobioside,"Benzeneacetonitrile, (R)-","Benzeneacetonitrile, (R)",CHEMBL2007233,NCI60_001147,NCI60001147,NCI60-001147,"NCI60 001147",T2795,"NSC 15780",Amygdalin,AMYGDALIN}

> <pdid>
PD001340

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{656495}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2032   -5.2072    0.0000 C   0  0
    5.6950   -5.3640    0.0000 C   0  0
    6.3051   -3.9936    0.0000 C   0  0
    7.7727   -3.6799    0.0000 C   0  0
    8.3390   -2.2963    0.0000 C   0  0
    9.8254   -2.0952    0.0000 O   0  0
   10.7428   -3.2819    0.0000 C   0  0
   12.2293   -3.0808    0.0000 O   0  0
   10.1738   -4.6698    0.0000 C   0  0
    8.6873   -4.8709    0.0000 C   0  0
    2.6825   -4.6302    0.0000 O   0  0
    6.5657   -2.3882    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
 15 26  1  0
 14 27  1  0
  7 28  1  0
  5 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20217

> <plate>
PLATE 012

> <well>
H21

> <supplier_cmpd_name>
Telocinobufagin

> <ctcr_id>
12932

> <supplier_cmpd_id>
T4A2462

> <smiles>
CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL866976,VA11830,"3,5,14-Trihydroxybufa-20,22-dienolide #","3,5,14Trihydroxybufa20,22dienolide #",FT-0775672,FT0775672,"Bufa-20,22-dienolide,3,5,14-trihydroxy-, (3b,5b)-","Bufa20,22dienolide,3,5
,14trihydroxy, (3b,5b)","3-.beta.,5,14-Trihydroxy-5-.beta.-bufa-20,22-dienolide","3.beta.,5,14Trihydroxy5.beta.bufa20,22dienolide",5.beta.-Bufa-20,5.beta.Bufa20,22-dienolide,22dienolide,3.beta.,5,14-t
rihydroxy-,14trihydroxy,T4A2462,Telocinobufagin}

> <pdid>
PD100343

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{633458}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 14  0  0  1  0            999 V2000
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -3.2310    0.3930    0.0000 O   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2754   -0.1347    0.0000 O   0  0
   -4.2272    1.4632    0.0000 O   0  5
   -5.7445   -3.2223    0.0000 C   0  0
   -7.1311   -2.6502    0.0000 O   0  0
   -5.5470   -4.7092    0.0000 O   0  5
    3.7774   -1.6230    0.0000 Na  0  3
    1.2774   -1.6230    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  1  1  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  4  10  -1  13  -1  14   1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20218

> <plate>
PLATE 012

> <well>
H22

> <supplier_cmpd_name>
Sodium Demethylcantharidate

> <ctcr_id>
12933

> <supplier_cmpd_id>
T2736

> <smiles>
C1(C([C@@H]2CC[C@H]1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Endothal-sodium,Endothalsodium,T2736,"Sodium Demethylcantharidate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{118856668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   15.5995   -1.4747    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -1.3022    5.2508    0.0000 C   0  0
   -0.0044    6.0031    0.0000 O   0  0
   -2.6030    5.9994    0.0000 O   0  0
   -2.6061    7.5002    0.0000 C   0  0
   -3.9062    8.2483    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20219

> <plate>
PLATE 012

> <well>
I3

> <supplier_cmpd_name>
Decoquinate

> <ctcr_id>
1409

> <supplier_cmpd_id>
T0471

> <smiles>
CCCCCCCCCCOc1cc2c(O)c(cnc2cc1OCC)C(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{18507-89-6,18507896,"18507 89 6",Deccox,Decoxy,"Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate","Ethyl 6(decyloxy)7ethoxy4hydroxyquinoline3carboxylate","Ethyl 6 (decyloxy) 7 ethoxy 4 hy
droxyquinoline 3 carboxylate","HC 1528","M&B 15497","NSC 339057",UNII-534I52PVWH,UNII534I52PVWH,"UNII 534I52PVWH",C24H35NO5,"3-Quinolinecarboxylic acid, 6-(decyloxy)-7-ethoxy-4-hydroxy-, ethyl ester",
"3Quinolinecarboxylic acid, 6(decyloxy)7ethoxy4hydroxy, ethyl ester","3 Quinolinecarboxylic acid, 6 (decyloxy) 7 ethoxy 4 hydroxy , ethyl ester",ethyl,1505356,DECOQUINATE}

> <pdid>
PD000915

> <targets>
{}

> <classes>
{coccidiostat}

> <pubchem_cids>
{29112}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.5930   -4.6843    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
    3.6065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20220

> <plate>
PLATE 012

> <well>
I4

> <supplier_cmpd_name>
Senkyunolide I

> <ctcr_id>
12934

> <supplier_cmpd_id>
T5S2076

> <smiles>
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"senkyunolide I","Senkyunolide H",94596-28-8,94596288,"3-BUTYLIDENE-6,7-DIHYDROXY-4,5,6,7-TETRAHYDRO-2-BENZOFURAN-1-ONE","3BUTYLIDENE6,7DIHYDROXY4,5,6,7TETRAHYDRO2BENZOFURAN1ONE",94596-27-7,94596277,
FT-0689393,FT0689393,FT-0689394,FT0689394,"3-butylidene-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one","3butylidene6,7dihydroxy1,3,4,5,6,7hexahydro2benzofuran1one",T5S2076,"Senkyunolide I"}

> <pdid>
PD071412

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3025856}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -3.7528   -0.1468    0.0000 O   0  0
   -4.0653    1.3201    0.0000 O   0  0
   -2.9514    2.3251    0.0000 C   0  0
   -4.3788    2.7889    0.0000 C   0  0
   -4.6918    4.2567    0.0000 C   0  0
   -6.1191    4.7205    0.0000 C   0  0
   -6.4319    6.1875    0.0000 F   0  0
   -7.2335    3.7164    0.0000 F   0  0
   -3.5774    5.2608    0.0000 F   0  0
    2.6401    0.8578    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
  2 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20221

> <plate>
PLATE 012

> <well>
I5

> <supplier_cmpd_name>
Fluensulfone

> <ctcr_id>
12935

> <supplier_cmpd_id>
T3202

> <smiles>
c1c(sc(n1)S(=O)(=O)CCC(=C(F)F)F)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluensulfone,318290-98-1,318290981,MCW-2,MCW2,UNII-I7V6200877,UNIII7V6200877,"5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3enylsulfonyl)1,3thiazole","5-chl
oro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3ene1sulfonyl)1,3thiazole","5-Chloro-2-((3,4,4-trifluoro-3-buten-1-yl)sulfonyl)thiazole","5Chloro2((3,4,4trifluoro3
buten1yl)sulfonyl)thiazole",Thiazo,T3202}

> <pdid>
PD056483

> <targets>
{Parasite}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11534927}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -2.2793    3.0692    0.0000 C   0  0
   -1.0100    2.2700    0.0000 C   0  0
    0.8100    3.2300    0.0000 C   0  0
    1.9800    2.5000    0.0000 C   0  0
    2.5900    1.1000    0.0000 C   0  0
    3.3700    2.4300    0.0000 C   0  0
    3.4289    3.9288    0.0000 C   0  0
    4.6556    1.6573    0.0000 C   0  0
    2.0400   -0.2800    0.0000 C   0  0
    2.0600   -1.9400    0.0000 C   0  0
    0.9600   -2.6000    0.0000 C   0  0
   -0.4600   -2.5700    0.0000 C   0  0
   -1.6200   -1.2200    0.0000 C   0  0
   -1.0800    0.4500    0.0000 C   0  0
    0.5900    0.7600    0.0000 C   0  0
    0.9164    2.2241    0.0000 O   0  0
   -2.3400    1.3000    0.0000 C   0  0
   -3.6600    0.4600    0.0000 C   0  0
   -3.2100   -1.0200    0.0000 C   0  0
   -4.1768   -2.1669    0.0000 O   0  0
   -5.0668    0.9806    0.0000 C   0  0
   -2.3300   -2.5413    0.0000 O   0  0
   -1.1003   -3.9265    0.0000 O   0  0
    1.4174   -4.0371    0.0000 C   0  0
    2.8827   -4.3578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 13 22  1  0
 12 23  1  0
 11 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20222

> <plate>
PLATE 012

> <well>
I6

> <supplier_cmpd_name>
Ingenol

> <ctcr_id>
12936

> <supplier_cmpd_id>
T5S2017

> <smiles>
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRKCD,PRKCE}

> <broad_moa>
{"PKC activator"}

> <synonyms>
{ingenol,30220-46-3,30220463,(-)-Ingenol,()Ingenol,SCHEMBL20693649,BCP10094,T5S2017,Ingenol}

> <pdid>
PD011933

> <targets>
{PKC}

> <classes>
{Cytoskeletal Signaling,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{3719}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 S   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
    8.9987   -1.1433    0.0000 O   0  0
    8.9987   -2.6433    0.0000 C   0  0  2  0  0  0
    7.6987   -3.3933    0.0000 C   0  0  1  0  0  0
    7.6987   -4.8933    0.0000 O   0  0
    6.3987   -2.6433    0.0000 C   0  0
    6.3987   -1.1433    0.0000 O   0  0
    5.0994   -3.3929    0.0000 O   0  0
   10.2987   -3.3933    0.0000 C   0  0
   10.2987   -4.8933    0.0000 O   0  0
   11.5980   -2.6437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 16 15  1  1
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20223

> <plate>
PLATE 012

> <well>
I7

> <supplier_cmpd_name>
Pyrantel tartrate

> <ctcr_id>
1886

> <supplier_cmpd_id>
T0395

> <smiles>
CN1CCCN=C1\C=C\c2sccc2.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW21,"PYRANTEL TARTRATE",33401-94-4,33401944,"Pyrantel tartrate salt","Pyrantel (+)-tartrate salt","Pyrantel (+)tartrate salt","Pyrantel (tartrate)",UNII-SC82VF0480,UNIISC82VF0480,SC82VF0480,"Pyre
quan tartrate",DSSTox_CID_28784,DSSToxCID28784,DSSTox-CID-28784,"DSSTox CID 28784",DSSTox_RID_83053,DSSToxRID83053,DSSTox-RID-83053,"DSSTox RID 83053",DSSTox_GSID_48858,DSSToxGSID48858,DSSTox-GSID-488
58,"DSSTox GSID 48858","Pyrantel hydrogen tartrate",Pyrantel,T0395,Prestw-212,"Pyrantel tartrate"}

> <pdid>

> <targets>
{Antibiotic,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6434144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8963    3.7531    0.0000 C   0  0
    3.8941    5.2531    0.0000 C   0  0
    5.1966    3.0054    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  8 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20224

> <plate>
PLATE 012

> <well>
I8

> <supplier_cmpd_name>
alpha-Cyperone

> <ctcr_id>
12937

> <supplier_cmpd_id>
T5S1981

> <smiles>
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LPHACYPERON,alfa-Cyperone,alfaCyperone,"(+)-4,11-Eudesmadien-3-one","(+)4,11Eudesmadien3one","7-ISOPROPENYL-1,4A-DIMETHYL-3,4,5,6,7,8-HEXAHYDRO-2-NAPHTHALENONE","7ISOPROPENYL1,4ADIMETHYL3,4,5,6,7,8HE
XAHYDRO2NAPHTHALENONE",(+)-alpha-Cyperone,(+)alphaCyperone,132983-05-2,132983052,NSC118866,"4,11-Eudesmadien-3-one","4,11Eudesmadien3one","(-) Epi-.alpha.-Cyperone","() Epi.alpha.Cyperone","epi-.alpha
.-Cyperone, (-)-","epi.alpha.Cyperone, ()",SCHEMBL,T5S1981,alpha-Cyperone}

> <pdid>
PD063899

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{273568}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
   14.1799   -6.0042    0.0000 O   0  0
   12.8808   -5.2542    0.0000 C   0  0
   12.8808   -3.7542    0.0000 C   0  0
   11.5818   -3.0042    0.0000 C   0  0
   11.5818   -1.5042    0.0000 C   0  0
   10.2827   -0.7542    0.0000 C   0  0
    8.9837   -1.5042    0.0000 C   0  0
    8.9837   -3.0042    0.0000 C   0  0
   10.2827   -3.7542    0.0000 C   0  0
   10.2827   -5.2542    0.0000 C   0  0
   11.5818   -6.0042    0.0000 C   0  0
   11.5787   -7.5050    0.0000 C   0  0
   12.8764   -8.2573    0.0000 O   0  5
   10.2786   -8.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  2   2   1  32  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20225

> <plate>
PLATE 012

> <well>
I9

> <supplier_cmpd_name>
Bephenium Hydroxynaphthoate

> <ctcr_id>
5561

> <supplier_cmpd_id>
T0286

> <smiles>
C[N+](C)(CCOc1ccccc1)Cc2ccccc2.Oc3cc4ccccc4cc3C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BEPHENIUM HYDROXYNAPHTHOATE",3818-50-6,3818506,"Bephenium (hydroxynaphthoate)",UNII-47RU9546DX,UNII47RU9546DX,47RU9546DX,Naphthammonum,Naphthammon,Alcopar,Befenium,BEPHENIUMHYDROXYNAPHTHOATE,"Bephen
ii hydroxynaphthoas","Hidroxinaftoato de befenio",T0286,Prestw-936,"Bephenium Hydroxynaphthoate","Bephenium hydroxynaphthoate"}

> <pdid>
PD000279

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54678490}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -0.9501   -0.0100    0.0000 C   0  0
   -0.9600    1.4900    0.0000 C   0  0
   -2.3100    2.2700    0.0000 C   0  0
   -3.6200    1.4900    0.0000 C   0  0
   -3.6200    0.0000    0.0000 C   0  0
   -2.1900   -0.8400    0.0000 C   0  0
   -0.9600    0.0000    0.0000 C   0  0
    0.2600   -0.8400    0.0000 C   0  0
    1.6500    0.0000    0.0000 C   0  0
    1.6500    1.4900    0.0000 C   0  0
    0.3500    2.2700    0.0000 C   0  0
    3.1500    1.9600    0.0000 O   0  0
    4.0400    0.7400    0.0000 C   0  0
    3.1500   -0.5200    0.0000 C   0  0
    3.6091   -1.9480    0.0000 C   0  0
   -0.2000   -2.2900    0.0000 O   0  0
   -1.7300   -2.2900    0.0000 C   0  0
   -2.6159   -3.5004    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20226

> <plate>
PLATE 012

> <well>
I10

> <supplier_cmpd_name>
Linderalactone

> <ctcr_id>
12938

> <supplier_cmpd_id>
T5S1897

> <smiles>
CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{728-61-0,728610,T5S1897,Linderalactone}

> <pdid>
PD087590

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{618457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5930   -4.5039    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1970   -0.0064    0.0000 S   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20227

> <plate>
PLATE 012

> <well>
I11

> <supplier_cmpd_name>
Biscomate

> <ctcr_id>
12939

> <supplier_cmpd_id>
T1383

> <smiles>
S=C=NC1=CC=C(C=C1)N=C=S

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{BITOSCANATE,4044-65-9,4044659,"1,4-Phenylene diisothiocyanate","1,4Phenylene diisothiocyanate","1,4-Diisothiocyanatobenzene","1,4Diisothiocyanatobenzene",Jonit,"p-Phenylene diisothiocyanate","pPhenyl
ene diisothiocyanate","Benzene, 1,4-diisothiocyanato-","Benzene, 1,4diisothiocyanato","1,4-phenylenediisothiocyanate","1,4phenylenediisothiocyanate","p-Phenylene bis(isothiocyanate)","pPhenylene bis(i
sothiocyanate)",UNII-6D1R3P86GX,UNII6D1R3P86GX,"WM 842",T1383,Biscomate}

> <pdid>
PD001151

> <targets>
{Parasite}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{19958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    1.7500    4.2900    0.0000 O   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 14  1  0
 23 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20228

> <plate>
PLATE 012

> <well>
I12

> <supplier_cmpd_name>
Napellonine

> <ctcr_id>
12940

> <supplier_cmpd_id>
T5S1882

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Napellonine,Songorine,"Bullatine G",509-24-0,509240,"Napellonine;Bullatine G",Oprea1_838993,Oprea1838993,Oprea1-838993,"Oprea1 838993",BCP25312,BBL034030,STL372872,AKOS025247984,FT-0775697,FT0775697,
T5S1882}

> <pdid>
PD071407

> <targets>
{Others,GABA Receptor}

> <classes>
{Others,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{120706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.7996   -1.4883    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20229

> <plate>
PLATE 012

> <well>
I13

> <supplier_cmpd_name>
Crotamiton

> <ctcr_id>
3840

> <supplier_cmpd_id>
T0376

> <smiles>
CCN(C(=O)\C=C\C)c1ccccc1C

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{antipruritic}

> <synonyms>
{crotamiton,483-63-6,483636,N-Ethyl-o-crotonotoluidide,NEthylocrotonotoluidide,Crotamitone,Eurax,Crotalgin,Veteusan,Eurasil,Euraxil,trans-Crotamiton,transCrotamiton,Crotamitonum,Crotamitex,"2-Butenami
de, N-ethyl-N-(2-methylphenyl)-","2Butenamide, NethylN(2methylphenyl)",Crotonyl-N-ethyl-o-toluidine,CrotonylNethylotoluidine,124236-29-9,124236299,(E)-N-ethyl-N-(2-m,(E)NethylN(2m,T0376,SAM001246702,1
505271,Prestw-951,Crotamiton,CPD000059145,CROTAMITON}

> <pdid>
PD000529

> <targets>
{}

> <classes>
{antipruritic,scabicide}

> <pubchem_cids>
{688020}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.5444   -4.0430    0.0000 C   0  0
  -11.2245   -3.3098    0.0000 O   0  0
  -10.9873   -5.4761    0.0000 O   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6868   -8.2567    0.0000 O   0  0
   -9.0890   -8.2517    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 14 32  1  0
  9 33  1  0
 33  5  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  0
  8 36  1  0
  5 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20230

> <plate>
PLATE 012

> <well>
I14

> <supplier_cmpd_name>
AKBA

> <ctcr_id>
12941

> <supplier_cmpd_id>
T5S1569

> <smiles>
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

> <pd_targets>
{ALOX5,PREP,PIN1,PTGES}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Protease,Isomerase,"Serine protease","Serine protease SC clan","Serine protease S9A subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Peptidases and proteinases","Peptidyl-prolyl cis/trans isomerases",Lipoxygenases,"SC: Serine (S) Peptidases","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Fatt
y acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Arachidonic acid metabolism","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata","Acetyl11ketobetaBoswellic Acid, Boswellia serrata","Acetyl-11-keto-beta-boswellic acid","Acetyl11ketobetaboswellic acid","Acetyl-11-keto--bosw
ellic acid","Acetyl11ketoboswellic acid","3-Acetyl-11-keto-|A-Boswellic Acid","3Acetyl11keto|ABoswellic Acid",SCHEMBL18306260,AKOS030242645,"3-O-Acetyl-11-keto-|A-boswellic acid","3OAcetyl11keto|Abosw
ellic acid",AS-68374,AS68374,3|A-Acet,3|AAcet,T5S1569,AKBA}

> <pdid>
PD018096

> <targets>
{Others,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{17973666}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 O   0  0
   -5.1969   -1.5046    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -3.8919   -5.2525    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    2.5795    7.5048    0.0000 S   0  0
    1.2776    8.2499    0.0000 O   0  0
    1.2832    6.7501    0.0000 O   0  0
    3.8762    8.2606    0.0000 C   0  0
    3.8710    9.7605    0.0000 F   0  0
    5.1780    7.5155    0.0000 F   0  0
    5.1725    9.0153    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 14 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20231

> <plate>
PLATE 012

> <well>
I15

> <supplier_cmpd_name>
Ponazuril

> <ctcr_id>
12942

> <supplier_cmpd_id>
T5052

> <smiles>
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ponazuril,"Toltrazuril sulfone",69004-04-2,69004042,"Toltrazuril (sulfone)",UNII-JPW84AS66U,UNIIJPW84AS66U,JPW84AS66U,NCGC00182044-01,NCGC0018204401,Marquis,"Ponazuril (INN)","BAY-Vi 9143","BAYVi 914
3",C18H14F3N3O6S,PubChem2490,DSSTox_CID_28884,DSSToxCID28884,DSSTox-CID-28884,"DSSTox CID 28884",DSSTox_RID_83152,DSSToxRID83152,DSSTox-RID-83152,"DSSTox RID 83152",DSSTox_GSID_48958,DSSToxGSID48958,D
SSTox-GSID-48958,"DSSTox GSID 48958",SCHEMBL203030,CHE,T5052}

> <pdid>
PD012383

> <targets>
{Parasite}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{3050408}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20232

> <plate>
PLATE 012

> <well>
I16

> <supplier_cmpd_name>
Cinnamyl alcohol

> <ctcr_id>
12943

> <supplier_cmpd_id>
T5S1550

> <smiles>
C1=CC=C(C=C1)C=CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-phenylprop-2-en-1-ol,3phenylprop2en1ol,"2-Propen-1-ol, 3-phenyl-","2Propen1ol, 3phenyl","trans-cinnamic alcohol","transcinnamic alcohol","trans-cinnamyl alcohol","transcinnamyl alcohol",3-phenyl-2-
propene-1-ol,3phenyl2propene1ol,"Styryl alcohol",3-Phenyl-2-propenol,3Phenyl2propenol,DSSTox_CID_21491,DSSToxCID21491,DSSTox-CID-21491,"DSSTox CID 21491",DSSTox_RID_79750,DSSToxRID79750,DSSTox-RID-797
50,"DSSTox RID 79750",DSSTox_GSID_41491,DSSToxGSID41491,DSSTox-GSID-41491,"DSSTox GSID 41491","Phenylallyl alcohol",C,T5S1550,"Cinnamyl alcohol"}

> <pdid>
PD014530

> <targets>
{Others,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1985   -2.9860    0.0000 Cl  0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20233

> <plate>
PLATE 012

> <well>
I17

> <supplier_cmpd_name>
Dichlorophen

> <ctcr_id>
1944

> <supplier_cmpd_id>
T0066

> <smiles>
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O

> <pd_targets>
{HIF1A,RORC,CYP3A4,CASP1,HSPD1,HSPE1,MAPT,FFP,FTL,ALOX12,IDO1,USP2,HSP90AA1,GROES,GROL,LEF,HPGD,BLM,LMNA,HTT,KMT2A,MEN1,ALOX15,SLC22A1,HSPA5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Other nuclear protein","Epigenetic regulator",Transporter,"Nuclear receptor","Cytochrome P450",Protease,Transferase,Oxi
doreductase,Reader,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Metallo protease",Bromodomain,"SLC superfamily of solute carrier
s","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CD clan","Cysteine protease CA clan","Metallo protease MAE clan","SLC22 family of organic cation and an
ion transporters","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","Cysteine protease C19 family","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Cytochrome P450","Peptidases and proteinases","Eicosanoid turnover","1.13.11.- Dioxygenases","Heat shock proteins",
"SLC superfamily of solute carriers","1F. Retinoic acid-related orphans","CYP3 family","CD: Cysteine (C) Peptidases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Prostaglandin synthases","SLC22 family
 of organic cation and anion transporters","C14: Caspase","C19: Ubiquitin-specific protease","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Neuronal System","Vesicle-mediated transport","Cell Cycle",Disease,"DNA Repair","Transport of small molecules","
Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Membrane Trafficking","Metabolism of amino acids and derivatives",Mitoti
c,"Infectious disease","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Cellular response to hypoxia","Generic Transcription Pathway","Biosynthesis of specialized proresolving 
mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Tryptophan catabolism","Mitotic G2-G2/M phases","Uptake and actions of bacter
ial toxins","Homology Directed Repair","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Cellular response to heat stress","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events"
,"Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","G2/M Transition","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Organic cation/anion/zwitterion transport","Regulation of HSF1-mediated heat shock response","RUNX3 Regulates Immune R
esponse and Cell Migration","Biosynthesis of maresins","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activ
ity","Centrosome maturation","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Regulation of MECP2 expression and activity","Organic cation transpor
t","Biosynthesis of maresin-like SPMs","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Regulation
 of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassem
bly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and strand exchange"
,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"anticestodal agent"}

> <synonyms>
{dichlorophene,97-23-4,97234,"2,2'-Methylenebis(4-chlorophenol)","2,2'Methylenebis(4chlorophenol)",Dichlorofen,Dichlorphen,Didroxan,Didroxane,Trivex,Anthiphen,Antiphen,Cordocel,Dicestal,Difentan,Embep
hen,Panacide,Prevental,Taeniatol,Teniathane,Teniatol,Teniotol,Vermith,T0066,1500626,DICHLOROPHENE,Dichlorophen}

> <pdid>
PD001712

> <targets>
{}

> <classes>
{anthelmintic}

> <pubchem_cids>
{3037}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.3990    1.1250    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4922    5.2508    0.0000 O   0  0
   -5.1921    5.9990    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  9  1  0
 22 23  2  0
 23 24  1  0
 24  7  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20234

> <plate>
PLATE 012

> <well>
I18

> <supplier_cmpd_name>
Palmatine

> <ctcr_id>
5258

> <supplier_cmpd_id>
T5S0802

> <smiles>
[Cl-].COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC

> <pd_targets>
{CYP3A4,ACHE,HIF1A,ALD,CYP2D6,NA,LMNA,MAPT,MAPK1,KDM4E,RAD52,AMPC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Kinase,Eraser,"Cytochrome P450 family 3","Cytochrome P450 family 2",
"Protein Kinase","Lysine demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 3A4","Cytochrome P450 2D6","CMGC 
protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP3 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK fam
ilies","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Neuronal System","Immune System","DNA Repair","Metabolism of lipids","Cellular responses to stress","Biological oxidations",Mitotic,"
Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Cellular response 
to hypoxia","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Biosynthesi
s of DHA-derived SPMs","Glycerophospholipid biosynthesis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of
 maresins","Synthesis of PC",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Single Strand Annealing (SSA)","Biosynthesi
s of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK 
targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"dopamine synthesis inhibitor"}

> <synonyms>
{"Palmatine chloride",10605-02-4,10605024,"Palmatine hydrochloride","Palmatine (chloride)",UNII-ZJ6W8881Z8,UNIIZJ6W8881Z8,ZJ6W8881Z8,NSC209407,"Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramet
hoxy-, chloride","Dibenzo(a,g)quinolizinium, 5,6dihydro2,3,9,10tetramethoxy, chloride",CHEMBL274189,Fibrauretin,SR-01000841226,SR01000841226,Pr,T5S0802,T2718,1500872,Palmatine,"PALMATINE CHLORIDE"}

> <pdid>
PD062349

> <targets>
{}

> <classes>
{antimalarial,"uterine contractant",antibacterial}

> <pubchem_cids>
{73442}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
    1.3164    2.2191    0.0000 O   0  0
   -1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 O   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
   -2.9351   -8.7506    0.0000 N   0  3
   -4.4272   -8.5964    0.0000 O   0  5
   -2.3230  -10.1200    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20235

> <plate>
PLATE 012

> <well>
I19

> <supplier_cmpd_name>
Nifurtimox

> <ctcr_id>
2039

> <supplier_cmpd_id>
T5325

> <smiles>
CC1C[S](=O)(=O)CCN1\N=C\c2oc(cc2)[N+]([O-])=O

> <pd_targets>
{TGR,AMPC}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{NIFURTIMOX,Lampit,"Bayer 2502",23256-30-6,23256306,"BAY 2502",CHEBI:7566,UNII-X4KCV4ZI9M,UNIIX4KCV4ZI9M,X4KCV4ZI9M,UNII-1G5DD3P35C,UNII1G5DD3P35C,1G5DD3P35C,BAYER-2502,BAYER2502,BAY-A2502,BAYA2502,BA
Y-2502,BAY2502,DNDI1613515,Nifurtimoxum,"Nifurtimox (INN:BAN)","Nifurtimoxum (INN-Latin)","Nifurtimoxum (INNLatin)","CCRIS 2201",EINECS,T5325,Prestw-1024,Nifurtimox}

> <pdid>
PD013167

> <targets>
{Lactate Dehydrogenase,Parasite}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6842999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4584   -6.7496    0.0000 C   0  0
   -7.7587   -4.4785    0.0000 C   0  0
   -7.7593   -2.9776    0.0000 C   0  0
   -9.0589   -2.2270    0.0000 C   0  0
   -9.0595   -0.7261    0.0000 C   0  0
  -10.3584    0.0241    0.0000 C   0  0
   -7.7606    0.0240    0.0000 C   0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 16 28  1  0
 15 29  1  0
 12 30  1  0
  8 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20236

> <plate>
PLATE 012

> <well>
I20

> <supplier_cmpd_name>
Shionone

> <ctcr_id>
12944

> <supplier_cmpd_id>
T5S0691

> <smiles>
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Shionon,BCP15275,DB-050185,DB050185,T5S0691,Shionone}

> <pdid>
PD087700

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12315506}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
   15.0519   -3.6082    0.0000 Cl  0  0
   12.5511   -3.4085    0.0000 C   0  0
   11.1261   -3.8768    0.0000 N   0  0
   10.3809   -3.2100    0.0000 C   0  0
   10.8181   -5.3457    0.0000 C   0  0
    9.3923   -5.8143    0.0000 C   0  0  1  0  0  0
    8.2759   -4.8112    0.0000 N   0  0
    8.5856   -3.3427    0.0000 C   0  0
    9.5362   -3.0324    0.0000 O   0  0
    7.4711   -2.3413    0.0000 N   0  0
    6.0049   -2.6577    0.0000 C   0  0
    5.2509   -1.3610    0.0000 C   0  0
    6.2511   -0.2432    0.0000 C   0  0
    5.4987    1.0521    0.0000 N   0  0
    4.0324    0.7357    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6233   -0.8490    0.0000 C   0  0
    7.5962    0.6507    0.0000 C   0  0
    8.9134   -1.6142    0.0000 C   0  0
    9.0827   -7.2829    0.0000 C   0  0
   10.1970   -8.2871    0.0000 C   0  0
    9.8845   -9.7542    0.0000 C   0  0
    8.4578  -10.2172    0.0000 C   0  0
    7.3434   -9.2131    0.0000 C   0  0
    7.6559   -7.7459    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 18  1  0
 27 23  2  0
 13 28  1  0
 28 10  1  0
 28 29  1  0
 28 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20237

> <plate>
PLATE 012

> <well>
I21

> <supplier_cmpd_name>
PF-3758309 hydrochloride

> <ctcr_id>
12945

> <supplier_cmpd_id>
T4230

> <smiles>
Cl.CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2nc(C)nc3ccsc23)C1(C)C)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PAK4}

> <broad_moa>
{"p21 activated kinase inhibitor"}

> <synonyms>
{"F3758309 HYDROCHLORID","PF-03758309 hydrochloride","PF03758309 hydrochloride",UNII-BS52H27235,UNIIBS52H27235,1279034-84-2,1279034842,"PF-3758309 (hydrochloride)","PF3758309 (hydrochloride)",BS52H272
35,"PF-03758309 hydrochloride salt","PF03758309 hydrochloride salt","PF-03758309 (hydrochloride)","PF03758309 (hydrochloride)","PF-3758309 HCl","PF3758309 HCl",BCP24749,HY-13007A,HY13007A,CS-0007750,C
S0007750,Q27274852,T4230,"PF-3758309 hydrochloride"}

> <pdid>

> <targets>
{PAK4,PAK1,PAK6,PAK5,PAK3}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{76972060}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20238

> <plate>
PLATE 012

> <well>
I22

> <supplier_cmpd_name>
Isosakuranetin

> <ctcr_id>
12946

> <supplier_cmpd_id>
T5S0229

> <smiles>
COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O

> <pd_targets>
{CYP1A1,CYP1B1,CYP1A2,TRPM3,FTL,RORC}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1A","Cytochrome P45
0 family 1B","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 1A1","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Nuclear hormone receptors","CYP1 family","Transient Receptor Potential channels","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Vesicle-mediated transport","Gene expression (Transcription)","Biological oxidations","Ion channel transport","Membrane Trafficking","RNA Polymerase II Tran
scription","Phase I - Functionalization of compounds","Stimuli-sensing channels","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","T
RP channels","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3",Xenobiotics,"Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","Aromatic amines can be N
-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5,7-Dihydroxy-4'-methoxyflavanone","5,7Dihydroxy4'methoxyflavanone","5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one","5,7dihydroxy2(4methoxyphenyl)chroman4one",Citrifoliol,MFCD00017313,Isosakurameti
n,"(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone","(S)2,3Dihydro5,7dihydroxy2(4methoxyphenyl)4benzopyrone","PTP inhibitor, 4n",CHEMBL485252,SCHEMBL5067423,T5S0229,Isosakuranetin}

> <pdid>
PD078842

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5118250}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 33  0  0  0  0            999 V2000
   -3.4424    0.0500    0.0000 C   0  0
   -3.4400   -1.4500    0.0000 C   0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -0.7700   -1.4300    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0
   -2.0400    0.8500    0.0000 C   0  0
   -0.7700    1.5700    0.0000 C   0  0
    0.4900    0.8100    0.0000 C   0  0
    0.5200   -0.6300    0.0000 C   0  0
    1.9300   -1.1700    0.0000 C   0  0
    0.8300   -2.1400    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0
    1.9700    1.2900    0.0000 C   0  0
    2.4204    2.7216    0.0000 C   0  0
    1.4860    3.8893    0.0000 C   0  0
    2.0325    5.2862    0.0000 O   0  0
    3.5155    5.5114    0.0000 C   0  0
    4.0620    6.9083    0.0000 O   0  0
    4.4520    4.3396    0.0000 C   0  0
    3.9056    2.9427    0.0000 C   0  0
    0.6615    2.3002    0.0000 C   0  0
   -7.3990   -3.7871    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
 14 27  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20239

> <plate>
PLATE 012

> <well>
J3

> <supplier_cmpd_name>
Resibufogenin

> <ctcr_id>
12947

> <supplier_cmpd_id>
T4A2458

> <smiles>
CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"Na/K-ATPase inhibitor"}

> <synonyms>
{Resibufogenin,Resi,"NSC 90783",RBG,"14,22-dienolide","14,22dienolide",SCHEMBL309406,"3.beta.-Hydroxy-14,22-dienolide","3.beta.Hydroxy14,22dienolide",NSC-90783,NSC90783,NSC237769,NSC248525,AKOS0329620
39,NSC-237769,NSC-248525,LS-15064,LS15064,"5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-","5.beta.Bufa20, 14,15.beta.epoxy3.beta.hydroxy",14,15.beta,T4A2458}

> <pdid>
PD014618

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{259992}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20240

> <plate>
PLATE 012

> <well>
J4

> <supplier_cmpd_name>
Cinene

> <ctcr_id>
12948

> <supplier_cmpd_id>
T1295

> <smiles>
CC(=C)C1CCC(C)=CC1

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{NSC757069,LIMONENE,Dipentene,Cinene,138-86-3,138863,Cajeputene,DL-Limonene,DLLimonene,Kautschin,"p-Mentha-1,8-diene","pMentha1,8diene",Dipenten,Eulimen,Nesol,"1,8-p-Menthadiene","1,8pMenthadiene","Cy
clohexene, 1-methyl-4-(1-methylethenyl)-","Cyclohexene, 1methyl4(1methylethenyl)",Polylimonene,Cajeputen,Limonen,Cinen,"Inactive limonene",Aci,T3241,T1295,(R)-(+)-Limonene}

> <pdid>
PD001977

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22311}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
   -2.0490   -1.1830    0.0000 C   0  0
   -0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.7500   -0.4330    0.0000 O   0  0
    0.0000    0.8660    0.0000 C   0  0  1  0  0  0
    0.0000    2.3561    0.0000 P   0  0
   -1.2993    3.1057    0.0000 O   0  0
   -0.0007    3.8561    0.0000 O   0  0
    1.2985    3.1069    0.0000 O   0  0
    6.3992    0.5956    0.0000 N   0  0
    6.3992    2.0956    0.0000 C   0  0
    5.0992    2.8456    0.0000 C   0  0
    3.8000    2.0960    0.0000 O   0  0
    7.6992    2.8456    0.0000 C   0  0
    8.9985    2.0960    0.0000 O   0  0
    5.0753    1.3287    0.0000 C   0  0
    5.0766   -0.1713    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  2  1  0
  4  5  1  6
  5  6  1  0
  5  7  1  0
  5  8  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20241

> <plate>
PLATE 012

> <well>
J5

> <supplier_cmpd_name>
Fosfomycin Tromethamine

> <ctcr_id>
7308

> <supplier_cmpd_id>
T4989

> <smiles>
C[C@H]1O[C@H]1[P](O)(O)=O.NC(CO)(CO)CO

> <pd_targets>
{AMPC,MURA,PMP22,BLM,LMNA,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Hydrolase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Cell Cycle","Neuronal System","Nervous system development","DNA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","EGR2 and SOX10-media
ted initiation of Schwann cell myelination","Homology Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Post NMDA receptor act
ivation events","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchan
ge","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CCG-267044,CCG267044,S4385,"Fosfomycin Tromethamine"}

> <pdid>
PD009701

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{441395}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.4292   -3.2465    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1851   -6.0107    0.0000 C   0  0
    6.4856   -5.2633    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12  5  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16  9  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24  2  1  0
 24 25  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20242

> <plate>
PLATE 012

> <well>
J6

> <supplier_cmpd_name>
mulberroside B

> <ctcr_id>
12949

> <supplier_cmpd_id>
TWS1613

> <smiles>
O[C@H]1[C@H](OC2=C(O)C(O3)=C(C=C2O)C=CC3=O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{75872-12-7,75872127,"7-(|A-D-Glucopyranosyloxy)-6,8-dihydroxy-2H-1-benzopyran-2-one","7(|ADGlucopyranosyloxy)6,8dihydroxy2H1benzopyran2one",TWS1613,"mulberroside B"}

> <pdid>
PD071325

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    6.5026    3.7124    0.0000 O   0  0
    5.1975    2.9729    0.0000 C   0  0
    3.9034    3.7330    0.0000 C   0  0  1  0  0  0
    2.6003    2.9900    0.0000 O   0  0
    1.3053    3.7469    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
   -0.0029    1.5000    0.0000 C   0  0
    1.2917    0.7422    0.0000 C   0  0
    2.5952    1.4843    0.0000 O   0  0
    1.2827   -0.7578    0.0000 C   0  0
   -0.0208   -1.5000    0.0000 C   0  0
   -0.0298   -3.0000    0.0000 O   0  0
   -1.3154   -0.7423    0.0000 C   0  0
   -1.3064    0.7577    0.0000 C   0  0
   -2.6032    1.5132    0.0000 C   0  0
   -3.9063    0.7687    0.0000 C   0  0
   -5.2032    1.5241    0.0000 C   0  0
   -6.5067    0.7819    0.0000 C   0  0
   -7.8013    1.5396    0.0000 C   0  0
   -7.7924    3.0395    0.0000 C   0  0
   -9.0870    3.7972    0.0000 O   0  0
   -6.4889    3.7818    0.0000 C   0  0
   -5.1944    3.0242    0.0000 C   0  0
    1.3134    5.2469    0.0000 C   0  0  2  0  0  0
    0.0184    6.0039    0.0000 O   0  0
    2.6164    5.9899    0.0000 C   0  0  1  0  0  0
    2.6245    7.4899    0.0000 O   0  0
    3.9114    5.2330    0.0000 C   0  0  2  0  0  0
    5.2145    5.9760    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28  3  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20243

> <plate>
PLATE 012

> <well>
J7

> <supplier_cmpd_name>
tetrahydroxyl diphenylethylene-2-o-gluco

> <ctcr_id>
12950

> <supplier_cmpd_id>
T4956

> <smiles>
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{237394,82373-94-2,82373942,EH-201,EH201,55327-45-2,55327452,"2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside","2,3,5,4'Tetrahydroxystilbene 2Oglucoside",UNII-54QRI6OKJ5,UNII54QRI6OKJ5,54QRI6OKJ5,"2,3,5,4
'-Tetrahydroxystilbene-2-O-beta-D-glucoside","2,3,5,4'Tetrahydroxystilbene2ObetaDglucoside","2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside","2,3,5,4tetrahydroxyl diphenylethylene2oglucoside",CH
EMBL460860,2,3,5,4'-Tetrahydrox,4'Tetrahydrox,T2964,T4956,"Astragalus polyphenols","tetrahydroxyl diphenylethylene-2-o-gluco"}

> <pdid>
PD056366

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5321884}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2990   -2.2500    0.0000 C   0  0
   -0.0027   -4.4953    0.0000 C   0  0
    1.4972   -4.5128    0.0000 C   0  0
   -0.7371   -5.8032    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12  6  1  0
 12 13  1  0
 11 14  1  0
 14 10  1  0
 14 15  1  0
 14 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20244

> <plate>
PLATE 012

> <well>
J8

> <supplier_cmpd_name>
Aristolone

> <ctcr_id>
12951

> <supplier_cmpd_id>
TWS1229

> <smiles>
CC1CCCC2=CC(=O)C3C(C12C)C3(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aristol-9-en-8-one #","Aristol9en8one #",6831-17-0,6831170,"1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one","1,1,7,7atetramethyl1a,4,5,6,7,7bhexahydrocyclopropa(a)naphthal
en2one",AKOS037514928,FT-0776925,FT0776925,TWS1229,Aristolone}

> <pdid>
PD087028

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{522300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 23  0  0  0  0            999 V2000
   19.9825    0.1318    0.0000 O   0  0
   17.4825    0.1318    0.0000 O   0  0
   14.9825    0.1318    0.0000 Cl  0  5
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7433   -0.3919    0.0000 C   0  0
    8.6194    0.8266    0.0000 C   0  0
   10.1129    0.6780    0.0000 O   0  0
   10.9891    1.8965    0.0000 P   0  0
   10.3718    3.2636    0.0000 O   0  0
   11.8642    3.1148    0.0000 O   0  0
   12.4817    1.7480    0.0000 O   0  0
    5.4979    1.0528    0.0000 S   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
M  CHG  2   3  -1  16   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20245

> <plate>
PLATE 012

> <well>
J9

> <supplier_cmpd_name>
Thiamine monophosphate chloride dihydrat

> <ctcr_id>
12952

> <supplier_cmpd_id>
T4925

> <smiles>
O.O.[Cl-].Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N

> <pd_targets>
{ACHE,THIB}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sineurina,273724-21-3,273724213,"Thiamine phosphate","Thiamine monophosphate chloride dihydrate","Thiamine monophosphate (chloride) (dihydrate)",532-40-1,532401,C12H18N4O4PS.Cl.2H2O,7783AH,MFCD000634
73,FT-0701037,FT0701037,"THIAMINE MONOPHOSPHATE CHLORIDE*DIHYDRAT E",J-01,J01,T4925,"Thiamine monophosphate chloride dihydrat"}

> <pdid>
PD013995

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{91886578}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 70  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.6244    3.4405    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6088    1.0135    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -7.1016    4.8609    0.0000 C   0  0
   -5.6501    4.6728    0.0000 C   0  0
   -5.0551    6.0498    0.0000 C   0  0
   -6.1808    7.0412    0.0000 O   0  0
   -7.4715    6.2770    0.0000 C   0  0
   -8.8586    6.8478    0.0000 O   0  0
   -3.5938    6.3804    0.0000 C   0  0
   -3.1477    7.8134    0.0000 C   0  0
   -1.6847    8.1443    0.0000 C   0  0
   -4.1655    8.9152    0.0000 C   0  0
   -8.5724    5.1552    0.0000 O   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 O   0  0
    9.0971   -0.7229    0.0000 C   0  0
   10.4014   -1.4638    0.0000 C   0  0
   11.6952   -0.7049    0.0000 C   0  0
   11.6848    0.7951    0.0000 C   0  0
   10.3806    1.5361    0.0000 C   0  0
    9.0868    0.7771    0.0000 O   0  0
   12.9786    1.5541    0.0000 O   0  0
   12.9994   -1.4458    0.0000 O   0  0
   10.4118   -2.9638    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  1  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
 31 32  1  0
 32 16  1  0
 32 33  1  0
 32 34  1  0
 28 35  1  0
 27 36  1  0
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 37  1  0
 41 42  1  0
 39 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 37 47  1  0
 19 48  1  0
 48 49  2  0
 11 50  1  0
 10 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 55 58  1  0
 54 59  1  0
 53 60  1  0
  5 61  1  0
  4 62  1  0
  3 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20246

> <plate>
PLATE 012

> <well>
J10

> <supplier_cmpd_name>
gypenoside A

> <ctcr_id>
12953

> <supplier_cmpd_id>
TWS0902

> <smiles>
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7O)C=C(C)C)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gypenoside A",157752-01-7,157752017,HY-N2440,HYN2440,AKOS037515280,CS-0022658,CS0022658,FT-0776711,FT0776711,TWS0902,"gypenoside A"}

> <pdid>
PD124230

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{131849056}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 51  0  0  0  0            999 V2000
   20.7998   -1.5000    0.0000 H   0  0
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5990    0.0004    0.0000 C   0  0
   19.4759   -0.7669    0.0000 O   0  0
   19.4772   -2.2677    0.0000 C   0  0
   20.7770   -3.0162    0.0000 O   0  0
   18.1785   -3.0200    0.0000 C   0  0
   18.1797   -4.5208    0.0000 C   0  0
   16.8811   -5.2731    0.0000 C   0  0
   16.8823   -6.7739    0.0000 C   0  0
   15.5836   -7.5262    0.0000 C   0  0
   15.5848   -9.0270    0.0000 C   0  0
   14.2862   -9.7793    0.0000 C   0  0
   14.2874  -11.2802    0.0000 C   0  0
   12.9887  -12.0325    0.0000 C   0  0
   12.9900  -13.5333    0.0000 C   0  0
   11.6913  -14.2856    0.0000 C   0  0
   11.6925  -15.7864    0.0000 C   0  0
   10.3946  -16.5383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20248

> <plate>
PLATE 012

> <well>
J12

> <supplier_cmpd_name>
Tripalmitin

> <ctcr_id>
12158

> <supplier_cmpd_id>
TWO2727

> <smiles>
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <pd_targets>
{ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{555-45-3,555453,"propane-1,2,3-triyl tritetradecanoate","propane1,2,3triyl tritetradecanoate","Glycerol trimyristate","Glyceryl trimyristate",Myristin,"Dynasan 114","Myristic acid triglyceride",Trite
tradecanoin,trimyristoylglycerol,"Tetradecanoic acid",1,2,3-propa,3propa,TWO2727,T4852,Tripalmitin}

> <pdid>
PD117279

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{11148}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
    9.0000    0.3750    0.0000 K   0  3
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  5
    6.4992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20249

> <plate>
PLATE 012

> <well>
J13

> <supplier_cmpd_name>
Phospho(enol)pyruvic acid monopotassium

> <ctcr_id>
12956

> <supplier_cmpd_id>
T4898

> <smiles>
[K+].OC(=O)C(=C)OP(O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{26507,4265-07-0,4265070,"Potassium 1-carboxyvinyl hydrogenphosphate","Potassium 1carboxyvinyl hydrogenphosphate","PHOSPHOENOLPYRUVIC ACID MONOPOTASSIUM SALT","Phospho(enol)pyruvic acid monopotassium 
salt",MFCD00044476,"phosphoenolpyruvate potassium salt","2-Propenoic acid","2Propenoic acid",2-(phosphonooxy)-,2(phosphonooxy),monopotass,T4898,"Phospho(enol)pyruvic acid monopotassium"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23678879}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0
   -5.8565   -0.0702    0.0000 C   0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -7.6962   -2.0093    0.0000 O   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 16 23  1  0
  2 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20250

> <plate>
PLATE 012

> <well>
J14

> <supplier_cmpd_name>
Trans-Zeatin Riboside

> <ctcr_id>
12957

> <supplier_cmpd_id>
TMS2182

> <smiles>
CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RANSZEATIN RIBOSID",trans-ribosylzeatin,transribosylzeatin,N6-(trans-4-Hydroxy-3-methyl-2-buten-1-yl)adenosine,N6(trans4Hydroxy3methyl2buten1yl)adenosine,n6-(cis-hydroxyisopentenyl)adenosine,n6(cish
ydroxyisopentenyl)adenosine,AK-98723,AK98723,AK317354,FT-0657822,FT0657822,TMS2182,"Trans-Zeatin Riboside"}

> <pdid>
PD087003

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5529}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 33  0  0  1  0            999 V2000
   10.0987   -4.9764    0.0000 Na  0  3
    7.5987   -4.9764    0.0000 Na  0  3
    5.0987   -4.9764    0.0000 Na  0  3
   -2.1080   -7.6698    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -4.3525   -5.3058    0.0000 C   0  0
   -4.9246   -6.6933    0.0000 O   0  0
   -6.4122   -6.8924    0.0000 P   0  0
   -7.3276   -5.7041    0.0000 O   0  5
   -5.8410   -5.5054    0.0000 O   0  0
   -6.9844   -8.2799    0.0000 O   0  0
   -8.4719   -8.4791    0.0000 P   0  0
   -9.3873   -7.2908    0.0000 O   0  5
   -7.9007   -7.0921    0.0000 O   0  0
   -9.0441   -9.8665    0.0000 O   0  0
  -10.5316  -10.0657    0.0000 P   0  0
  -11.4470   -8.8774    0.0000 O   0  0
  -12.0185  -10.2641    0.0000 O   0  5
  -11.1035  -11.4524    0.0000 O   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23  5  1  0
 23 24  1  6
 22 25  1  1
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 25  1  0
 34 28  1  0
M  CHG  6   1   1   2   1   3   1  10  -1  14  -1  19  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20251

> <plate>
PLATE 012

> <well>
J15

> <supplier_cmpd_name>
Inosine 5'-triphosphate trisodium salt

> <ctcr_id>
12958

> <supplier_cmpd_id>
T4897

> <smiles>
[Na+].[Na+].[Na+].O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{590831,"Inosine-5'-triphosphate trisodium salt","Inosine5'triphosphate trisodium salt",35908-31-7,35908317,"INOSINE-5'-TRIPHOSPHATE, TRISODIUM SALT","INOSINE5'TRIPHOSPHATE, TRISODIUM SALT",MFCD000846
78,"Inosine-5-triphosphate trisodium salt","Inosine5triphosphate trisodium salt",ITP,HG1388,AKOS016009828,AC-8223,AC8223,"Inosine 5'-triphosphate trisodium salt hydrate","Inosine 5'triphosphate trisod
ium salt hydrate",T4897,"Inosine 5'-triphosphate trisodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135742691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20252

> <plate>
PLATE 012

> <well>
J16

> <supplier_cmpd_name>
Sequoyitol

> <ctcr_id>
7986

> <supplier_cmpd_id>
TMS0719

> <smiles>
COC1C(O)C(O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"6-methoxycyclohexane-1,2,3,4,5-pentol","6methoxycyclohexane1,2,3,4,5pentol",Quebrachit,MLS002639102,NSC26254,NSC43336,"Inositol, L-chiro-","Inositol, Lchiro","6-methoxycyclohexane-1,2,3,4,5-pentaol"
,"6methoxycyclohexane1,2,3,4,5pentaol",Matezit,Sennit,484-68-4,484684,"Quebrachitol, (-)-","Quebrachitol, ()","Pinitol, (+)-","Pinitol, (+)","L-chiro-Inositol, 2-O-methyl-","LchiroInositol, 2Omethyl",
NSC-26254,T3823,TMS0719,D-Pinitol,Sequoyitol}

> <pdid>
PD001325

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{230881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20254

> <plate>
PLATE 012

> <well>
J18

> <supplier_cmpd_name>
Anthraquinone

> <ctcr_id>
2488

> <supplier_cmpd_id>
TMO2787

> <smiles>
O=C1c2ccccc2C(=O)c3ccccc13

> <pd_targets>
{KMT2A,MEN1,CDC25B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Phosphatase,Bromodomain,"Protein Phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Cyclin A/B1/B2 associated events during G2/M transition"}

> <broad_targets>
{CDC25B}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{84-65-1,84651,"84 65 1","anthracene-9,10-dione","anthracene9,10dione","anthracene 9,10 dione","9,10-Anthraquinone","9,10Anthraquinone","9,10 Anthraquinone","9,10-Anthracenedione","9,10Anthracenedione
","9,10 Anthracenedione",Ant,TMO2787,1502103,Anthraquinone,ANTHRAQUINONE}

> <pdid>
PD001384

> <targets>
{Virus Protease}

> <classes>
{irritant,Anti-infection}

> <pubchem_cids>
{6780}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20255

> <plate>
PLATE 012

> <well>
J19

> <supplier_cmpd_name>
D-(+)-ALLOSE

> <ctcr_id>
4298

> <supplier_cmpd_id>
T4869

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

> <classes>
{antiarthritic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
   -3.0265    0.9806    0.0000 C   0  0
   -2.4400   -0.4000    0.0000 C   0  0
   -3.3200    0.5600    0.0000 C   0  0
   -2.9200    1.8100    0.0000 C   0  0
   -1.6300    2.0900    0.0000 C   0  0
   -0.7400    1.1100    0.0000 C   0  0
   -1.1200   -0.1300    0.0000 C   0  0
   -0.1100   -0.9000    0.0000 C   0  0
    0.9600   -0.1400    0.0000 C   0  0
    0.5600    1.1100    0.0000 C   0  0
    1.4500    2.1000    0.0000 C   0  0
    2.7500    1.8300    0.0000 C   0  0
    3.1500    0.5400    0.0000 C   0  0
    2.2500   -0.4200    0.0000 C   0  0
    3.6100   -0.9600    0.0000 C   0  0
    4.9414   -1.6508    0.0000 C   0  0
    1.5300   -1.6400    0.0000 C   0  0
   -0.1485   -2.4000    0.0000 C   0  0
   -1.4659   -3.1171    0.0000 O   0  0
    1.1311   -3.1829    0.0000 O   0  0
   -0.7400    2.3500    0.0000 O   0  0
   -2.5200    0.9000    0.0000 C   0  0
   -3.8940    1.5019    0.0000 O   0  0
   -4.7851    0.2383    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
  3 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20256

> <plate>
PLATE 012

> <well>
J20

> <supplier_cmpd_name>
Gibberllin A7

> <ctcr_id>
12960

> <supplier_cmpd_id>
TMM2618

> <smiles>
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gibberellin A7",510-75-8,510758,SCHEMBL13017695,TMM2618,"Gibberllin A7"}

> <pdid>
PD124180

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5148036}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    4.9133   -3.2763    0.0000 Cl  0  0
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 N   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20257

> <plate>
PLATE 012

> <well>
J21

> <supplier_cmpd_name>
L-Tryptophanamide hydrochloride

> <ctcr_id>
12961

> <supplier_cmpd_id>
T4866

> <smiles>
Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{02265,5022-65-1,5022651,H-Trp-NH2.HCl,HTrpNH2.HCl,"L-Tryptophanamide hydrochloride","LTryptophanamide hydrochloride","(S)-2-Amino-3-(1H-indol-3-yl)propanamide hydrochloride","(S)2Amino3(1Hindol3yl)pr
opanamide hydrochloride","H-TRP-NH2 HCL","HTRPNH2 HCL","(L)-tryptophanamide hydrochloride","(L)tryptophanamide hydrochloride",MFCD00054315,"(2S)-2-amino-3-(1H-indol-3-yl)propanamide hydrochloride","(2
S)2amino3(1Hindol3yl)propanamide hydrochloride",1H-Ind,1HInd,T4866}

> <pdid>
PD006023

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6452180}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  1
 16 23  1  6
 15 24  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20258

> <plate>
PLATE 012

> <well>
J22

> <supplier_cmpd_name>
coniferin

> <ctcr_id>
12962

> <supplier_cmpd_id>
TL0009

> <smiles>
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coniferin,"Coniferyl alcohol beta-D-glucoside","Coniferyl alcohol betaDglucoside",531-29-3,531293,UNII-M6616XLU2J,UNIIM6616XLU2J,"4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside","
4(3hydroxyprop1en1yl)2methoxyphenyl betaDglucopyranoside",CHEMBL459056,M6616XLU2J,"coniferyl alcohol-4-O-beta-D-glucopyranoside","coniferyl alcohol4ObetaDglucopyranoside",CHEBI:16220,124151-33-3,12415
1333,Coniferos,TL0009,coniferin}

> <pdid>
PD124224

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280372}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 44  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.8464   -3.1403    0.0000 C   0  0
   -8.8465   -4.2582    0.0000 N   0  0
   -8.0924   -5.5548    0.0000 C   0  0
   -6.6262   -5.2383    0.0000 S   0  0
   -3.9015    0.7475    0.0000 Cl  0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1905    6.0085    0.0000 C   0  0
    5.1853    7.5085    0.0000 C   0  0
    3.8837    8.2540    0.0000 C   0  0
    2.5873    7.4995    0.0000 C   0  0
    2.5925    5.9995    0.0000 C   0  0
    3.8785    9.7548    0.0000 N   0  0
    5.1737   10.5114    0.0000 C   0  0
    5.1661   12.0114    0.0000 C   0  0
    3.8633   12.7548    0.0000 N   0  0
    2.5681   11.9983    0.0000 C   0  0
    2.5757   10.4983    0.0000 C   0  0
    3.8557   14.2548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 15 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20259

> <plate>
PLATE 012

> <well>
K3

> <supplier_cmpd_name>
FRAX597

> <ctcr_id>
12963

> <supplier_cmpd_id>
T6014

> <smiles>
CCn1c2nc(ncc2cc(c1=O)c1c(cc(cc1)c1cncs1)Cl)Nc1ccc(cc1)N1CCN(CC1)C

> <pd_targets>
{PAK1,PAK3,PAK4,PAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","PAKA subfamily","PAKB subfamily"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Nervous system development","Infectious disease","Axon guidance","HIV Infection","EPH-Ephrin signaling","Signaling by ROBO receptors","Host Interactions of HIV factor
s","EPHB-mediated forward signaling","Ephrin signaling","Activation of RAC1","The role of Nef in HIV-1 replication and disease pathogenesis","Nef and signal transduction"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FRAX597,1286739-19-2,1286739192,"FRAX 597",FRAX-597,CHEMBL3609327,GTPL8939,SCHEMBL13554062,HMS3673K09,BCP12649,EX-A2219,EXA2219,BDBM50112347,HY-15542A,HY15542A,MFCD25976723,s7271,ZINC98209617,AKOS025
404924,CCG-270039,CCG270039,CS-1977,CS1977,SB19060,NCGC00389582-01,NCGC0038958201,NCGC00389582-02,NCGC0038958202,AC-29026,AC29026,A,T6014}

> <pdid>
PD021548

> <targets>
{PAK,PAK1,PAK2,PAK3}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{70934541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    3.7990    1.1250    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  3
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21  1  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  CHG  2   3   1  25  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20260

> <plate>
PLATE 012

> <well>
K4

> <supplier_cmpd_name>
Coptisine chloride

> <ctcr_id>
12964

> <supplier_cmpd_id>
T5S0056

> <smiles>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"COPTISINE CHLORIDE",6020-18-4,6020184,"Coptisine, chloride","Coptisine (chloride)","Coptisine hydrochloride","6020-18-4 (chloride)","6020184 (chloride)","Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizi
nium, 6,7-dihydro-, chloride","Bis(1,3)benzodioxolo(5,6a:4',5'g)quinolizinium, 6,7dihydro, chloride",C19H14ClNO4,Coptisine-chloride,Coptisinechloride,Co,T5S0056,"Coptisine chloride"}

> <pdid>
PD087526

> <targets>
{Others,Bacterial,"Indoleamine 2,3-Dioxygenase (IDO)",Influenza Virus}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72321}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.7945   -3.0112    0.0000 C   0  0
   -9.0912   -3.7653    0.0000 N   0  0
   -9.0864   -5.2653    0.0000 C   0  0
   -7.7850   -6.0112    0.0000 C   0  0
   -6.4883   -5.2571    0.0000 N   0  0
   -7.7802   -7.5112    0.0000 C   0  0
   -3.9015    0.7475    0.0000 Cl  0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1923    6.0070    0.0000 C   0  0
    5.1902    7.5079    0.0000 C   0  0
    6.4866    8.2625    0.0000 C   0  0
    6.4814    9.7625    0.0000 C   0  0
    5.1797   10.5079    0.0000 N   0  0
    3.8833    9.7534    0.0000 C   0  0
    3.8885    8.2535    0.0000 C   0  0
    5.1745   12.0079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 15 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20261

> <plate>
PLATE 012

> <well>
K5

> <supplier_cmpd_name>
FRAX1036

> <ctcr_id>
12965

> <supplier_cmpd_id>
T6839

> <smiles>
CCn1c2nc(ncc2cc(c1=O)c1c(cc(cc1)c1cncc(n1)C)Cl)NCCC1CCN(CC1)C

> <pd_targets>
{PAK1,PAK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","PAKA subfamily"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Nervous system development","Infectious disease","Axon guidance","HIV Infection","EPH-Ephrin signaling","Host Interactions of HIV factors","EPHB-mediated forward sign
aling","The role of Nef in HIV-1 replication and disease pathogenesis","Nef and signal transduction"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FRAX1036,1432908-05-8,1432908058,FRAX-1036,CHEMBL3770186,SCHEMBL14928919,"FRAX 1036",BCP20209,EX-A2370,EXA2370,BDBM50148931,s7989,ZINC205502630,CS-5585,CS5585,AK547383,BS-15386,BS15386,HY-19538,HY195
38,J3.561.012J,Q27455582,T6839}

> <pdid>
PD043714

> <targets>
{PAK1,PAK2,PAK4,PAK}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{71557891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.2166    3.7363    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    4.6780    2.9052    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    5.9999    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -6.4598    2.2504    0.0000 C   0  0
   -7.7763    4.5302    0.0000 C   0  0
   -2.5981    4.5000    0.0000 C   0  0
    1.3959   -2.2452    0.0000 C   0  0
    2.7397   -2.9117    0.0000 O   0  0
    0.1470   -3.0761    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 25  7  1  0
 23 26  1  0
 22 27  1  0
 18 28  1  0
 18 29  1  0
 13 30  1  0
  7 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20262

> <plate>
PLATE 012

> <well>
K6

> <supplier_cmpd_name>
Betulonic acid

> <ctcr_id>
12966

> <supplier_cmpd_id>
T5S0018

> <smiles>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O

> <pd_targets>
{LMNA,SKA,GPBAR1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Kinase,Protease,"Family A G protein-coupled receptor","Cysteine protease","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Lip
id-like ligand receptor (family A GPCR)","Cysteine protease C1A family","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Oxolup-20(29)-en-28-oic acid","3Oxolup20(29)en28oic acid",DTXSID80963280,BCP18477,NSC152534,ACN-035804,ACN035804,NSC-152534,LS-15289,LS15289,"3-Oxolup-20(29)-en-28-oic acid pound>>Liquidambaric ac
id","3Oxolup20(29)en28oic acid pound>>Liquidambaric acid",T5S0018,"Betulonic acid"}

> <pdid>
PD063625

> <targets>
{Others,HSV,Parasite}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{289985}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 Cl  0  0
   -3.9015    0.7475    0.0000 Cl  0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1905    6.0085    0.0000 C   0  0
    5.1853    7.5085    0.0000 C   0  0
    3.8837    8.2540    0.0000 C   0  0
    2.5873    7.4995    0.0000 C   0  0
    2.5925    5.9995    0.0000 C   0  0
    3.8785    9.7548    0.0000 N   0  0
    5.1737   10.5114    0.0000 C   0  0
    5.1661   12.0114    0.0000 C   0  0
    3.8633   12.7548    0.0000 N   0  0
    2.5681   11.9983    0.0000 C   0  0
    2.5757   10.4983    0.0000 C   0  0
    6.4818    8.2630    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  3  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
 15 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 25 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20263

> <plate>
PLATE 012

> <well>
K7

> <supplier_cmpd_name>
FRAX486

> <ctcr_id>
12967

> <supplier_cmpd_id>
T6840

> <smiles>
CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)Cl)Cl)NC4=CC(=C(C=C4)N5CCNCC5)F

> <pd_targets>
{PAK2,PAK3,PAK4,PAK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","PAKA subfamily","PAKB subfamily"}

> <pathway_reactome>
{Disease,"Developmental Biology","Infectious disease","Nervous system development","HIV Infection","Axon guidance","Host Interactions of HIV factors","EPH-Ephrin signaling","Signaling by ROBO receptor
s","The role of Nef in HIV-1 replication and disease pathogenesis","Ephrin signaling","Activation of RAC1","EPHB-mediated forward signaling","Nef and signal transduction"}

> <broad_targets>
{PAK1,PAK2,PAK3,PAK4}

> <broad_moa>
{"serine/threonine kinase inhibitor"}

> <synonyms>
{FRAX486,1232030-35-1,1232030351,FRAX-486,"FRAX 486",CHEMBL3609326,C25H23Cl2FN6O,GTPL8938,SCHEMBL10192789,AOB6119,BCP13764,EX-A2201,EXA2201,3683AH,BDBM50112355,HY-15542B,HY15542B,s7807,ZINC95930185,AK
OS024458531,CCG-269796,CCG269796,CS-3548,CS3548,SB17179,NCGC00379255-06,NCGC0037925506,AC-33021,AC33021,AK547126,DS-,DS,T6840}

> <pdid>
PD012562

> <targets>
{PAK,"PAK1£» PAK2 £» PAK3 £»PAK4"}

> <classes>
{"Cell cycle/Check point"}

> <pubchem_cids>
{68060125}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20264

> <plate>
PLATE 012

> <well>
K8

> <supplier_cmpd_name>
Tulipalin A

> <ctcr_id>
12968

> <supplier_cmpd_id>
T5320

> <smiles>
C=C1CCOC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{547-65-9,547659,alpha-Methylene-gamma-butyrolactone,alphaMethylenegammabutyrolactone,"Tulipalin A",2-methylenebutyrolactone,2methylenebutyrolactone,3-Methylenedihydro-2(3H)-furanone,3Methylenedihydro
2(3H)furanone,"alpha-Methylene butyrolactone","alphaMethylene butyrolactone",Tulipane,"2(3H)-Furanone, dihydro-3-methylene-","2(3H)Furanone, dihydro3methylene",3-methylideneoxolan-2-one,3methylideneox
olan2one,Dihydro-3-methylene-,Dihydro3methylene,T5320}

> <pdid>
PD088274

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.6608    1.8315    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1250    4.3735    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1010    3.7329    0.0000 F   0  0
   -7.7943    1.4876    0.0000 F   0  0
   -9.0957    2.2331    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 32 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20265

> <plate>
PLATE 012

> <well>
K9

> <supplier_cmpd_name>
Tiplaxtinin

> <ctcr_id>
11429

> <supplier_cmpd_id>
T2030

> <smiles>
OC(=O)C(=O)c1cn(Cc2ccccc2)c2c1cc(cc2)c1ccc(OC(F)(F)F)cc1

> <pd_targets>
{SERPINE1}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
{SERPINE1}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{Tiplaxtinin,393105-53-8,393105538,Tiplasinin,PAI-039,PAI039,"PAI 039",Tiplaxtinin(PAI-039),Tiplaxtinin(PAI039),UNII-L396QIB983,UNIIL396QIB983,PAI-039;Tiplasinin,PAI039;Tiplasinin,CHEMBL325441,L396QIB
983,"2-(1-benzyl-5-(4-(trifluoromethoxy)phenyl)indol-3-yl)-2-oxoacetic acid","2(1benzyl5(4(trifluoromethoxy)phenyl)indol3yl)2oxoacetic acid",2-(1-benzyl-5-(4-(trifluoromethoxy)p,2(1benzyl5(4(trifluoro
methoxy)p,T2030}

> <pdid>
PD012610

> <targets>
{PAI-1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6450819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1894   -7.5110    0.0000 C   0  0
   -6.4884   -8.2610    0.0000 C   0  0
   -7.7875   -7.5110    0.0000 N   0  0
   -7.7875   -6.0110    0.0000 C   0  0
   -6.4885   -5.2610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  8 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20266

> <plate>
PLATE 012

> <well>
K10

> <supplier_cmpd_name>
pyridoxal isonicotinoyl hydrazone

> <ctcr_id>
12969

> <supplier_cmpd_id>
T5314

> <smiles>
Cc1ncc(CO)c(\C=N\NC(=O)c2ccncc2)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{NSC77674,UNII-G977X9RTC5,UNIIG977X9RTC5,G977X9RTC5,737-86-0,737860,pyridoxal-isonicotinoyl-hydrazone,pyridoxalisonicotinoylhydrazone,"Pyridoxal isonicotinoyl hydrazine",ZINC256094,NSC-77674,"PIH(Pyri
doxal isonicotinoyl hydrazine)","Pyridoxal isonicotinoyl hydrazone, (Z)-","Pyridoxal isonicotinoyl hydrazone, (Z)","UNII-XT2MSO57QW component","UNIIXT2MSO57QW component",T5314,"pyridoxal isonicotinoyl
 hydrazone"}

> <pdid>
PD017035

> <targets>
{iron,Others}

> <classes>
{Others}

> <pubchem_cids>
{135448195}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    6.3990   -7.1274    0.0000 Na  0  3
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2138  -10.4991    0.0000 C   0  0
   -5.2139  -11.9991    0.0000 C   0  0
   -3.9148  -12.7491    0.0000 N   0  0
   -2.6158  -11.9991    0.0000 C   0  0
   -2.6157  -10.4991    0.0000 C   0  0
   -3.9128  -14.2498    0.0000 C   0  0
   -2.6118  -14.9981    0.0000 C   0  0
   -1.3124  -14.2487    0.0000 C   0  0
   -0.0137  -14.9992    0.0000 C   0  0
   -0.0143  -16.4992    0.0000 C   0  0
   -1.3136  -17.2487    0.0000 C   0  0
   -2.6124  -16.4982    0.0000 C   0  0
   -5.2118  -15.0016    0.0000 C   0  0
   -6.5132  -14.2556    0.0000 C   0  0
   -7.8100  -15.0096    0.0000 C   0  0
   -7.8054  -16.5095    0.0000 C   0  0
   -6.5041  -17.2556    0.0000 C   0  0
   -5.2073  -16.5016    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20267

> <plate>
PLATE 012

> <well>
K11

> <supplier_cmpd_name>
TM5275 sodium

> <ctcr_id>
11850

> <supplier_cmpd_id>
T4255

> <smiles>
[Na+].[O-]C(=O)c4cc(Cl)ccc4NC(=O)COCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TM 5275 sodium salt",1103926-82-4,1103926824,"TM5275 (sodium)","TM5275 sodium","1103926-82-4 (sodium)","1103926824 (sodium)","TM 5275","TM5275 sodium salt","TM-5275 sodium salt",SCHEMBL1799855,EX-A2
546,EXA2546,AKOS032949732,CS-6891,CS6891,"TM5275 sodium salt, >=98 (HPLC)",HY-100447,HY100447,AK0,T4255}

> <pdid>

> <targets>
{PAI-1}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53240409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20268

> <plate>
PLATE 012

> <well>
K12

> <supplier_cmpd_name>
DAAO inhibitor-1

> <ctcr_id>
12970

> <supplier_cmpd_id>
T5206

> <smiles>
Oc1n[nH]c2cc(F)ccc12

> <pd_targets>
{DAO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Glyoxylate metabolism and glycine degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AAO INHIBITOR",6-Fluoro-1H-indazol-3(2H)-one,6Fluoro1Hindazol3(2H)one,862274-39-3,862274393,"DAAO inhibitor-1","DAAO inhibitor1",6-Fluoro-1H-indazol-3-ol,6Fluoro1Hindazol3ol,2065250-25-9,2065250259,
"6-FLUORO-1,2-DIHYDROINDAZOL-3-ONE","6FLUORO1,2DIHYDROINDAZOL3ONE","3H-Indazol-3-one, 6-fluoro-1,2-dihydro-","3HIndazol3one, 6fluoro1,2dihydro",CHEMBL4225929,"6-Fluoro-3-hydroxy (1H)indazole","6Fluoro
3hydroxy (1H)indazole",KUN50259,6,T5206}

> <pdid>
PD102347

> <targets>
{DAAO}

> <classes>
{Others}

> <pubchem_cids>
{24728218}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2156  -10.4976    0.0000 C   0  0
   -5.2209  -11.9976    0.0000 C   0  0
   -6.5225  -12.7431    0.0000 C   0  0
   -7.8189  -11.9886    0.0000 C   0  0
   -7.8138  -10.4886    0.0000 C   0  0
   -6.5121   -9.7431    0.0000 C   0  0
   -9.1108   -9.7337    0.0000 C   0  0
  -10.4654  -10.3479    0.0000 C   0  0
  -11.4634   -9.2282    0.0000 C   0  0
  -10.7069   -7.9329    0.0000 C   0  0
   -9.2413   -8.2522    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20269

> <plate>
PLATE 012

> <well>
K13

> <supplier_cmpd_name>
TM5441

> <ctcr_id>
11851

> <supplier_cmpd_id>
T4254

> <smiles>
O=C(O)c3cc(Cl)ccc3NC(=O)COCC(=O)Nc1cccc(c1)c2ccco2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL1014818,CHEMBL4216449,T4254,TM5441}

> <pdid>
PD063639

> <targets>
{PAI-1}

> <classes>
{Metabolism}

> <pubchem_cids>
{44250551}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    3.1250  -11.5129    0.0000 C   0  0
    2.6539  -10.0888    0.0000 O   0  0
    1.1844   -9.7837    0.0000 C   0  0
    0.1863  -10.9034    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.1574   -3.7721    0.0000 C   0  0
   -3.2480   -4.7832    0.0000 C   0  0
   -4.5491   -4.0368    0.0000 N   0  0
   -4.2412   -2.5696    0.0000 C   0  0
   -5.1262   -1.3585    0.0000 C   0  0
   -4.5199    0.0135    0.0000 C   0  0
   -3.0286    0.1744    0.0000 C   0  0
   -2.1435   -1.0367    0.0000 C   0  0
   -2.7499   -2.4087    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 15  1  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20270

> <plate>
PLATE 012

> <well>
K14

> <supplier_cmpd_name>
DIM-C-pPhCO2Me

> <ctcr_id>
12971

> <supplier_cmpd_id>
T5196

> <smiles>
COC(=O)c1ccc(cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"nuclear receptor antagonist"}

> <synonyms>
{IMCPPHCO2M,DIM-C-pPhCO2Me,DIMCpPhCO2Me,151358-48-4,151358484,"Methyl 4-(bis(1H-indol-3-yl)methyl)benzoate","Methyl 4(bis(1Hindol3yl)methyl)benzoate",SCHEMBL21383576,BCP32581,MFCD31697720,s6785,"DIM-C
-pPhCO2Me, >=98 (HPLC)","DIMCpPhCO2Me, >=98 (HPLC)",BS-15476,BS15476,HY-112056,HY112056,CS-0042519,CS0042519,J3.596.813J,"p-(Di(1H-indole-3-yl)methyl)benzoic acid methyl es","p(Di(1Hindole3yl)methyl)b
enzoic acid methyl es",T5196}

> <pdid>
PD102272

> <targets>
{NR4A1}

> <classes>
{Others}

> <pubchem_cids>
{15637614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  1  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0  2  0  0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    0.2400    3.0100    0.0000 O   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.6600    0.8400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
   -1.9400   -0.6300    0.0000 C   0  0  1  0  0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -0.6700   -1.8700    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  1  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
   -3.3537   -0.1287    0.0000 O   0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  2  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
 14 15  1  6
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  6
 19 20  1  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  6
 27 16  1  0
 27 28  1  0
 28  8  1  0
 23 29  1  1
  7 30  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20271

> <plate>
PLATE 012

> <well>
K15

> <supplier_cmpd_name>
Ginkgolide B

> <ctcr_id>
7824

> <supplier_cmpd_id>
T2751

> <smiles>
C[C@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O

> <pd_targets>
{PTAFR,GLRA1,GLRA2,GLRB,HTR3A,HTR3B,GLRA3,HSD17B10}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Glycine receptor","Lipid-like ligand receptor (family A G
PCR)","PAF receptor",Enzyme,Oxidoreductase,"5HT3 receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Platelet-activating factor receptor","Glycine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Immune System","Neuronal System","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Interferon Signaling","Neurotransmitter receptors and postsynaptic signal transmission
","Interferon gamma signaling",Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GLRA1,GLRA2,GLRA3,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"platelet activating factor receptor antagonist"}

> <synonyms>
{"Ginkgolide B",SW219939-1,SW2199391,BRD-A82395837-001-01-9,BRDA82395837001019,S1343}

> <pdid>
PD008872

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 Cl  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19  6  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20272

> <plate>
PLATE 012

> <well>
K16

> <supplier_cmpd_name>
PF-9366

> <ctcr_id>
12972

> <supplier_cmpd_id>
T5191

> <smiles>
CN(C)CCc3nnc2cc(c1cc(Cl)ccc1n23)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{F936,PF-9366,PF9366,72882-78-1,72882781,CHEMBL337420,"PF 9366 - Bio-X","PF 9366  BioX",BCP28942,EX-A1823,EXA1823,"PF 9366; PF9366","CID 12612431",HY-107778,HY107778,CS-0030145,CS0030145,S0435,PF-0292
9366,PF02929366,T5191}

> <pdid>
PD078511

> <targets>
{Mat2A}

> <classes>
{Others}

> <pubchem_cids>
{12612431}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.7984   -1.5068    0.0000 C   0  0
   -9.0975   -0.7568    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4995    0.7433    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0875   -6.1121    0.0000 C   0  0
    1.3802   -5.8023    0.0000 C   0  0
    2.3823   -6.9185    0.0000 C   0  0
    1.9167   -8.3444    0.0000 C   0  0
    0.4491   -8.6542    0.0000 C   0  0
   -0.5530   -7.5380    0.0000 C   0  0
   -2.0522   -7.5361    0.0000 N   0  0
   -2.5137   -6.1089    0.0000 C   0  0
   -3.9369   -5.6349    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20273

> <plate>
PLATE 012

> <well>
K17

> <supplier_cmpd_name>
ML240

> <ctcr_id>
11636

> <supplier_cmpd_id>
T3535

> <smiles>
COc1cccc2c1nc(nc2NCc1ccccc1)n1c2ccccc2nc1N

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML240,1346527-98-7,1346527987,"ML 240",ML-240,KUC107871N,MLS003568129,CHEMBL3746912,CID-49830258,CID49830258,SMR002239184,2-(2-amino-1H-benzo(d)imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2
amino1Hbenzo(d)imidazol1yl)Nbenzyl8methoxyquinazolin4amine,2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,2(2aminobenzimidazol1yl)Nbenzyl8methoxyquinazolin4amine,"2nd batch",T3535}

> <pdid>
PD015914

> <targets>
{P97,p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49830258}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -1.2996   -2.2502    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.2499   -1.3728    0.0000 C   0  0
   -6.2543   -0.2587    0.0000 C   0  0
   -5.5052    1.0408    0.0000 C   0  0
   -4.0377    0.7299    0.0000 C   0  0
   -2.9194    1.7268    0.0000 C   0  0
   -3.2231    3.1966    0.0000 C   0  0
   -4.6480    3.6680    0.0000 C   0  0
   -6.0721    4.1391    0.0000 N   0  0
   -2.1027    4.1952    0.0000 S   0  0
   -1.7985    2.7264    0.0000 O   0  0
   -0.6787    3.7240    0.0000 O   0  0
   -2.4064    5.6650    0.0000 C   0  0
   -3.8304    6.1366    0.0000 C   0  0
   -4.1339    7.6055    0.0000 C   0  0
   -3.0135    8.6029    0.0000 C   0  0
   -3.3171   10.0719    0.0000 F   0  0
   -1.5896    8.1313    0.0000 C   0  0
   -1.2861    6.6623    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20274

> <plate>
PLATE 012

> <well>
K18

> <supplier_cmpd_name>
AMZ30

> <ctcr_id>
12973

> <supplier_cmpd_id>
T5182

> <smiles>
[O-][N+](=O)c1cccc(c1)S(=O)(=O)n1cccc1\C=C(/C#N)S(=O)(=O)c1ccc(F)cc1

> <pd_targets>
{PPME1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Cyclin A/B1/B2 associated events during G2/M transition"}

> <broad_targets>
{}

> <broad_moa>
{"protein phosphatase inhibitor"}

> <synonyms>
{AMZ30,1313613-09-0,1313613090,CHEMBL1550905,ML136,AMZ-30,MLS002699139,SCHEMBL16194668,SCHEMBL16194670,CHEBI:92006,AOB1545,BDBM50400986,ZINC61944514,AKOS030260392,CS-4217,CS4217,BS-15178,BS15178,HY-12
833,HY12833,SMR001563244,SR-02000000252,SR02000000252,SR-02000000252-1,SR020000002521,T5182}

> <pdid>
PD015998

> <targets>
{PME-1}

> <classes>
{Others}

> <pubchem_cids>
{44607965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    2.5981    3.0008    0.0000 C   0  0
    1.3002    3.7529    0.0000 N   0  0
    1.3026    5.2529    0.0000 C   0  0
    2.6028    6.0009    0.0000 C   0  0
    3.9007    5.2488    0.0000 C   0  0
    3.8983    3.7488    0.0000 N   0  0
    5.2032    5.9945    0.0000 N   0  0
    6.5006    5.2402    0.0000 C   0  0
    7.8031    5.9859    0.0000 C   0  0
    9.1010    5.2338    0.0000 C   0  0
   10.4013    5.9817    0.0000 C   0  0
   10.4037    7.4817    0.0000 C   0  0
    9.1058    8.2338    0.0000 C   0  0
    7.8056    7.4859    0.0000 C   0  0
    2.6052    7.5009    0.0000 C   0  0
    1.3073    8.2529    0.0000 C   0  0
    0.0071    7.5050    0.0000 C   0  0
    0.0047    6.0050    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20275

> <plate>
PLATE 012

> <well>
K19

> <supplier_cmpd_name>
ML241

> <ctcr_id>
12974

> <supplier_cmpd_id>
T3164

> <smiles>
c12c(cccc1)N(CCO2)c1nc2c(c(n1)NCc1ccccc1)CCCC2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML241,1346528-06-0,1346528060,"ML241 free base",ML-241,KUC107887N,"1346528-06-0 (free base)","1346528060 (free base)",MLS003568135,CHEMBL3185457,SCHEMBL12134541,BCP17293,MFCD30186085,AKOS027439965,KU
C107887N-02,KUC107887N02,KUC107887N-03,KUC107887N03,ZINC145860697,KSC-16-290,KSC16290,KSC-328-32,KSC32832,KSC-206-045,KSC206045,NCGC00347065,T3164}

> <pdid>
PD015913

> <targets>
{p97}

> <classes>
{Ubiquitination}

> <pubchem_cids>
{49830260}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.2827   -8.2489    0.0000 F   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 N   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 26 27  1  0
 27 11  1  0
 27 28  2  0
  6 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20276

> <plate>
PLATE 012

> <well>
K20

> <supplier_cmpd_name>
SBI-0640756

> <ctcr_id>
12975

> <supplier_cmpd_id>
T5173

> <smiles>
Fc1cncc(\C=C\C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BI064075,SBI-0640756,SBI0640756,1821280-29-8,1821280298,6-Chloro-3-(3-(5-fluoro-pyridin-3-yl)-acryloyl)-4-phenyl-1H-quinolin-2-one,6Chloro3(3(5fluoropyridin3yl)acryloyl)4phenyl1Hquinolin2one,SCHEMBL1
9857722,SCHEMBL19857734,BCP23633,EX-A2800,EXA2800,s8181,ZINC521836536,CCG-268701,CCG268701,CS-5696,CS5696,BS-15707,BS15707,HY-19560,HY19560,"SBI-0640756, >=98 (HPLC)","SBI0640756, >=98 (HPLC)","SBI 06
40",T5173}

> <pdid>
PD071525

> <targets>
{eIF4G1,AKT,"NF-kB signaling"}

> <classes>
{Others}

> <pubchem_cids>
{121241171}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 N   0  0
   -0.5570    7.5366    0.0000 N   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -2.9352    8.7505    0.0000 S   0  0
   -2.3228   10.1207    0.0000 C   0  0
   -3.0772   11.4024    0.0000 C   0  0
   -2.0696   12.5137    0.0000 C   0  0
   -0.7014   11.8988    0.0000 C   0  0
   -0.8634   10.4076    0.0000 C   0  0
   -2.5205    6.1100    0.0000 N   0  0
   -3.9451    5.6378    0.0000 C   0  0
   -4.3615    4.2022    0.0000 C   0  0
   -5.8183    3.8447    0.0000 C   0  0
   -6.8563    4.9276    0.0000 C   0  0
   -6.4374    6.3680    0.0000 N   0  0
   -4.9807    6.7254    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0072   -7.5017    0.0000 S   0  0
   -1.2902   -8.2546    0.0000 O   0  0
    1.3076   -8.2492    0.0000 O   0  0
    0.0103   -9.0017    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20277

> <plate>
PLATE 012

> <well>
K21

> <supplier_cmpd_name>
NMS 873

> <ctcr_id>
7938

> <supplier_cmpd_id>
T1853

> <smiles>
Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)S(=O)(=O)C

> <pd_targets>
{VCP}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","Endoplasmic reticular retrotranslocon family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{VCP}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{MS87,NMS-873,NMS873,1418013-75-8,1418013758,"NMS 873",CHEMBL2311578,"NM S873",C27H28N4O3S2,C27H28N4O4S2,SCHEMBL21981200,AOB4921,EX-A353,EXA353,SYN5208,HMS3653I08,HMS3744C07,BCP08666,2591AH,BDBM504249
17,MFCD28009371,NSC794522,s7285,ZINC95598073,AKOS026750235,CCG-269859,CCG269859,C,T1853,S7285}

> <pdid>
PD010365

> <targets>
{p97}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{71521142}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.8010   -2.9850    0.0000 C   0  0
    7.7980   -1.4850    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Br  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8794    3.7535    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    9.0912    0.7685    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  7  1  0
 17 11  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20278

> <plate>
PLATE 012

> <well>
K22

> <supplier_cmpd_name>
SGC-GAK-1

> <ctcr_id>
12976

> <supplier_cmpd_id>
T5169

> <smiles>
COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC

> <pd_targets>
{GAK,COQ8A,RIPK2,STK16,AAK1,NLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Atypical protein kinase group","TKL protein kinase group","CMGC protein kinase group","Other protein kinase NAK family","TKL protein kinas
e RIPK family","CMGC protein kinase MAPK family","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Other protein kinases","ABC1 family","TKL: Tyrosine kinase-
like","Mitogen-activated protein kinases (MAP kinases)","Numb-associated kinase (NAK) family","ABC1-B subfamily","Receptor interacting protein kinase (RIPK) family","NAK family","nmo subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Immune System","Signal Transduction","Membrane Trafficking","Innate Immune System","Signaling by WNT","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades"
,"Clathrin-mediated endocytosis","Beta-catenin independent WNT signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Cargo recognition for clathrin-mediated endocytos
is","Ca2+ pathway","MyD88 cascade initiated on plasma membrane","MAP kinase activation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GCGAK,SGC-GAK-1,SGCGAK1,2226517-76-4,2226517764,"SGC GAK 1","6-Bromo-N-(3,4,5-trimethoxyphenyl)-4-quinolinamine","6BromoN(3,4,5trimethoxyphenyl)4quinolinamine",CHEMBL4443342,"6-Bromo-N-(3,4,5-trimeth
oxyphenyl)quinolin-4-amine","6BromoN(3,4,5trimethoxyphenyl)quinolin4amine",BCP30478,EX-A2977,EXA2977,BDBM50524284,NSC800718,NSC-800718,BS-16645,BS16645,HY-122186,HY122186,CS-0082494,CS0082494,S6710,S,
T5169}

> <pdid>
PD076483

> <targets>
{GAK}

> <classes>
{Others}

> <pubchem_cids>
{134812846}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   23.3998   -1.5000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20279

> <plate>
PLATE 012

> <well>
L3

> <supplier_cmpd_name>
rac-Glycerol 1-myristate

> <ctcr_id>
5275

> <supplier_cmpd_id>
T4859

> <smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)CO

> <pd_targets>
{AMPC,FTL,LMNA,KMT2A,MEN1,KDM4E,DUSP3,PPO2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,"Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,Eraser,Phosphatase,"Lysine demethylase","Protein Phosphatase","Jumonji domain-containing","Se
rine/threonine/tyrosine protein phosphatase",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitoti
c Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Tr
anscriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Li
ke Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{MONOPALMITI,1-Monopalmitin,1Monopalmitin,542-44-9,542449,Monopalmitin,1-Palmitoyl-rac-glycerol,1Palmitoylracglycerol,"GLYCERYL PALMITATE",1-Palmitoylglycerol,1Palmitoylglycerol,"2,3-dihydroxypropyl h
exadecanoate","2,3dihydroxypropyl hexadecanoate","2,3-Dihydroxypropyl palmitate","2,3Dihydroxypropyl palmitate",1-Monopalmitoylglycerol,1Monopalmitoylglycerol,"Glycerol 1-monopalmitate","Glycerol 1mon
opalmitate","Glycerol 1-palmit","Glycerol 1palmit",T4859,300020,"rac-Glycerol 1-myristate",1-MONOPALMITIN}

> <pdid>
PD002051

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{14900}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6857   -8.2586    0.0000 C   0  0
  -11.6805   -9.7586    0.0000 C   0  0
  -10.3789  -10.5040    0.0000 C   0  0
   -9.0825   -9.7496    0.0000 C   0  0
   -9.0877   -8.2496    0.0000 O   0  0
   -7.7786  -10.4928    0.0000 C   0  0
   -6.4832   -9.7364    0.0000 O   0  0
   -7.7708  -11.9928    0.0000 O   0  0
  -10.3737  -12.0040    0.0000 O   0  0
  -12.9770  -10.5131    0.0000 O   0  0
  -12.9874   -7.5131    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 28 34  1  0
 27 35  1  0
 26 36  1  0
 17 37  1  0
 13 38  1  0
  9 39  1  0
 39  5  1  0
 39 40  1  0
 40  2  1  0
  8 41  1  0
  5 42  1  0
 42 43  2  0
 42 44  1  0
  2 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20280

> <plate>
PLATE 012

> <well>
L4

> <supplier_cmpd_name>
Calenduloside E

> <ctcr_id>
12977

> <supplier_cmpd_id>
TJS0928

> <smiles>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Momordin Ib","oleanolic acid 3-O-beta-D-glucosiduronic acid","oleanolic acid 3ObetaDglucosiduronic acid","Monoglucuronide F","Oleanolic acid 3-O-glucuronide","Oleanolic acid 3Oglucuronide","Calendul
aglycoside F",FT-0775570,FT0775570,TJS0928,"Calenduloside E"}

> <pdid>
PD124222

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5104673}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -0.7520    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20281

> <plate>
PLATE 012

> <well>
L5

> <supplier_cmpd_name>
1-Methylnicotinamide chloride

> <ctcr_id>
12978

> <supplier_cmpd_id>
T4853

> <smiles>
[Cl-].C[N+]1=CC=CC(=C1)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYLNICOTINAMIDE CHLORID",1005-24-9,1005249,"3-Carbamyl-1-methylpyridinium chloride","3Carbamyl1methylpyridinium chloride","1-Methylnicotinamide chloride","1Methylnicotinamide chloride","Trigonell
amide chloride","3-carbamoyl-1-methylpyridin-1-ium chloride","3carbamoyl1methylpyridin1ium chloride","3-Carbamoyl-1-methylpyridinium chloride","3Carbamoyl1methylpyridinium chloride",Pyridinium,3-(amin
ocarbon,3(aminocarbon,T4853}

> <pdid>
PD050335

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{70495}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  3
 13  3  1  0
  7 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  4 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20282

> <plate>
PLATE 012

> <well>
L6

> <supplier_cmpd_name>
Dalbergin

> <ctcr_id>
12979

> <supplier_cmpd_id>
TJS0856

> <smiles>
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dalbergin,482-83-7,482837,6-Hydroxy-7-methoxy-4-phenylcoumarin,6Hydroxy7methoxy4phenylcoumarin,6-hydroxy-7-methoxy-4-phenylchromen-2-one,6hydroxy7methoxy4phenylchromen2one,"2H-1-Benzopyran-2-one, 6-h
ydroxy-7-methoxy-4-phenyl-","2H1Benzopyran2one, 6hydroxy7methoxy4phenyl",6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one,6hydroxy7methoxy4phenyl2Hchromen2one,CHEBI:4308,C10414,SCHEMBL620349,CHEMBL182965
8,TJS0856}

> <pdid>
PD086994

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{442768}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 O   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7797  -10.5203    0.0000 C   0  0
   -7.7745  -12.0202    0.0000 C   0  0
   -6.4729  -12.7657    0.0000 C   0  0
   -5.1764  -12.0112    0.0000 C   0  0
   -5.1816  -10.5113    0.0000 C   0  0
   -6.4677  -14.2657    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20283

> <plate>
PLATE 012

> <well>
L7

> <supplier_cmpd_name>
demethoxycurcumin

> <ctcr_id>
12396

> <supplier_cmpd_id>
T4803

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{desmethoxycurcumin,p-Hydroxycinnamoyl-feruloylmethane,pHydroxycinnamoylferuloylmethane,(E/Z)-Demethoxycurcumin,(E/Z)Demethoxycurcumin,"Curcumin II;Desmethoxycurcumin;Monodemethoxycurcumin",BCP28284,F
T-0665689,FT0665689,FT-0689367,FT0689367,"Curcumin II; Desmethoxycurcumin; Monodemethoxycurcumin",T4803,T6S1683,demethoxycurcumin,Demethoxycurcumin}

> <pdid>
PD019368

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction,Immunology/Inflammation}

> <pubchem_cids>
{146723}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.2889   -3.7395    0.0000 O   0  0
   -1.2939   -5.2395    0.0000 C   0  0
    0.0030   -5.9950    0.0000 C   0  0  1  0  0  0
    1.3034   -5.2474    0.0000 O   0  0
    2.6011   -5.9998    0.0000 C   0  0  1  0  0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.5982   -7.4999    0.0000 C   0  0  2  0  0  0
    3.8959   -8.2523    0.0000 O   0  0
    1.2978   -8.2474    0.0000 C   0  0  1  0  0  0
    1.2950   -9.7474    0.0000 O   0  0
    0.0002   -7.4950    0.0000 C   0  0  2  0  0  0
   -1.3003   -8.2426    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
 13 14  1  0
 15  9  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 19  1  0
 26 27  1  0
 27 15  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20284

> <plate>
PLATE 012

> <well>
L8

> <supplier_cmpd_name>
Plantagoside

> <ctcr_id>
12981

> <supplier_cmpd_id>
TJS0851

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Plantagoside,78708-33-5,78708335,UNII-FR4TR9587N,UNIIFR4TR9587N,FR4TR9587N,"2'-O-beta-Glucopyranosyl-5,7,4',5'-tetrahydroxyflavanone","2'ObetaGlucopyranosyl5,7,4',5'tetrahydroxyflavanone",CHEBI:81163
,DTXSID20229256,HY-N1470,HYN1470,ZINC3934761,s3254,CS-0016963,CS0016963,C17531,"5,7,4',5'-tetrahydroxyflavanone-3'-O-glucoside","5,7,4',5'tetrahydroxyflavanone3'Oglucoside",Q-100956,Q100956,Q2,TJS0851
}

> <pdid>
PD124220

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{174157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20285

> <plate>
PLATE 012

> <well>
L9

> <supplier_cmpd_name>
DL-2,3-Diaminopropionic acid monohydroch

> <ctcr_id>
12982

> <supplier_cmpd_id>
T4755

> <smiles>
Cl.NCC(N)C(O)=O

> <pd_targets>
{CHRM1,CYP1A2,BCHE,LEF,FFP,KDM4E,GGT1,ACHE,SLC7A10,SLC1A5,GPRC6A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,Protease,Transferase,Eraser,"Family C G protein-
coupled receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Metallo protease MAE cl
an","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Acetylcholine turnover","Chromatin modifying enzymes","SLC superfamily of solute carriers","Acetylcholine receptors (mu
scarinic)","CYP1 family","1.14.11.- Histone demethylases","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Orphan and other 7TM receptors","SLC7 family","Class C Orphans"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Transport of small molecules","Signaling by GPCR","Biological oxidations","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport",
"GPCR ligand binding","Phase I - Functionalization of compounds","Phospholipid metabolism","Uptake and actions of bacterial toxins","Leishmania infection","Transport of inorganic cations/anions and am
ino acids/oligopeptides","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Uptake and function of a
nthrax toxins","Leishmania parasite growth and survival","Amino acid transport across the plasma membrane","G alpha (q) signalling events","Amine ligand-binding receptors",Xenobiotics,"Synthesis of PC
","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","LTC4-CYSLTR mediated IL4
 production"}

> <broad_targets>
{GLRA1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,SERPINB3}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{L,54897-59-5,54897595,"2,3-diaminopropanoic acid hydrochloride","2,3diaminopropanoic acid hydrochloride","DL-2,3-Diaminopropionic acid hydrochloride","DL2,3Diaminopropionic acid hydrochloride","3-Ami
no-DL-alanine hydrochloride","3AminoDLalanine hydrochloride","DL-2,3-Diaminopropionic acid monohydrochloride","DL2,3Diaminopropionic acid monohydrochloride","2,3-Diaminopropionic acid hydrochloride","
2,3Diaminopropionic acid hydrochloride",MFCD00012884,(+-)-2,(+)2,3-Dia,3Dia,T4755,"DL-2,3-Diaminopropionic acid monohydroch"}

> <pdid>
PD002617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -7.7934    1.5031    0.0000 C   0  0
   -7.7913    3.0031    0.0000 O   0  0
   -7.7942   -1.5000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15  4  1  0
 15 16  2  0
 13 17  1  0
 12 18  1  0
 18 19  1  0
 11 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20286

> <plate>
PLATE 012

> <well>
L10

> <supplier_cmpd_name>
Lucidin

> <ctcr_id>
12983

> <supplier_cmpd_id>
TJS0405

> <smiles>
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lucidin,478-08-0,478080,Henine,"Lucidin (quinone)","1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione","1,3dihydroxy2(hydroxymethyl)anthracene9,10dione","1,3-Dihydroxy-2-(hydroxymethyl)anthraquino
ne","1,3Dihydroxy2(hydroxymethyl)anthraquinone","NSC 30546","CCRIS 1642",UNII-60Q5564O9D,UNII60Q5564O9D,60Q5564O9D,"HSDB 7146","BRN 1888954",1,3-Dihydroxy-2-hydrox,3Dihydroxy2hydrox,TJS0405}

> <pdid>
PD086992

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10163}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20287

> <plate>
PLATE 012

> <well>
L11

> <supplier_cmpd_name>
Bis(3-aminopropyl)amine

> <ctcr_id>
12984

> <supplier_cmpd_id>
T4750

> <smiles>
NCCCNCCCN

> <pd_targets>
{DHPS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification","Gamma carboxylation","hypusine formation and arylsulfatase activation","Hypusine synthesis from eIF5A-lysine"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IS(3AMINOPROPYL)AMIN,Norspermidine,Bis(3-aminopropyl)amine,Bis(3aminopropyl)amine,Dipropylenetriamine,56-18-8,56188,"3,3'-Iminobispropylamine","3,3'Iminobispropylamine","3,3'-Diaminodipropylamine","3
,3'Diaminodipropylamine",Caldine,"3,3'-Iminobis(propylamine)","3,3'Iminobis(propylamine)","1,7-Diamino-4-azaheptane","1,7Diamino4azaheptane","4-Azaheptane-1,7-diamine","4Azaheptane1,7diamine",3,3-Diam
inodipropy,3Diaminodipropy,T4750}

> <pdid>
PD124260

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
   -2.9950    7.7948    0.0000 C   0  0
   -2.2478    6.4941    0.0000 C   0  0
   -0.7478    6.4914    0.0000 C   0  0
   -3.0001    5.1955    0.0000 C   0  0
   -2.2525    3.8942    0.0000 C   0  0
   -0.7525    3.8914    0.0000 O   0  0
   -3.0048    2.5955    0.0000 O   0  0
   -2.2572    1.2941    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -3.2504   -2.4077    0.0000 C   0  0
   -4.6348   -1.8058    0.0000 C   0  0
   -4.4692   -0.3010    0.0000 C   0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 O   0  0
   -5.9286   -2.5607    0.0000 O   0  0
   -5.9226   -4.0615    0.0000 C   0  0
   -4.6203   -4.8059    0.0000 O   0  0
   -7.2189   -4.8179    0.0000 C   0  0
   -7.2129   -6.3187    0.0000 C   0  0
   -5.9170   -5.5634    0.0000 C   0  0
   -5.9106   -7.0631    0.0000 C   0  0
   -8.5092   -7.0751    0.0000 O   0  0
   -8.5032   -8.5759    0.0000 C   0  0
   -9.7987   -9.3319    0.0000 O   0  0
   -7.2009   -9.3204    0.0000 C   0  0
   -0.7524   -1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7524    1.2941    0.0000 O   0  0
    0.0006   -2.5924    0.0000 C   0  0
    1.5014   -2.5904    0.0000 O   0  0
    2.2544   -3.8887    0.0000 C   0  0
    3.7544   -3.8866    0.0000 O   0  0
    1.5066   -5.1889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  2  3
 28 29  1  0
 29  8  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20288

> <plate>
PLATE 012

> <well>
L12

> <supplier_cmpd_name>
Acevaltrate

> <ctcr_id>
12985

> <supplier_cmpd_id>
TJP2872

> <smiles>
CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acevaltratum,Acetoxyvaltrate,Acetovaltrate,Acevaltrat,Acevaltrato,"Acevaltrate (INN)",(Acetyloxy)valepotriate,Acetoxyvalepotriate,"Acevaltrate, INN",SCHEMBL2110696,LMFA07010774,FT-0698097,FT0698097,T
JP2872,Acevaltrate}

> <pdid>
PD074518

> <targets>
{Others,Na+/K+ ATPase}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{22245467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    3.1110    3.8778    0.0000 C   0  0
    3.5840    2.4543    0.0000 C   0  0  1  0  0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0  2  0  0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1000   -5.2418    0.0000 O   0  0
   -7.8018   -5.9949    0.0000 C   0  0  1  0  0  0
   -7.8017   -7.4949    0.0000 C   0  0  1  0  0  0
   -6.5027   -8.2450    0.0000 C   0  0  2  0  0  0
   -5.2037   -7.4950    0.0000 C   0  0  1  0  0  0
   -5.2036   -5.9950    0.0000 C   0  0  2  0  0  0
   -6.5026   -5.2450    0.0000 O   0  0
   -3.9023   -5.2473    0.0000 C   0  0
   -2.6043   -5.9992    0.0000 O   0  0
   -3.9046   -8.2450    0.0000 O   0  0
   -6.5028   -9.7450    0.0000 O   0  0
   -9.1008   -8.2449    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    5.0231    0.4999    0.0000 O   0  0
    5.0135    1.9999    0.0000 C   0  0
    6.3665    1.3818    0.0000 C   0  0
    6.5335   -0.1097    0.0000 C   0  0
    7.9083   -0.7116    0.0000 C   0  0  2  0  0  0
    9.1161    0.1779    0.0000 C   0  0
    8.0754   -2.2031    0.0000 C   0  0
    9.4502   -2.8051    0.0000 O   0  0
    9.6172   -4.2966    0.0000 C   0  0  1  0  0  0
   10.9904   -4.9003    0.0000 C   0  0  1  0  0  0
   11.1543   -6.3913    0.0000 C   0  0  2  0  0  0
    9.9450   -7.2787    0.0000 C   0  0  1  0  0  0
    8.5718   -6.6752    0.0000 C   0  0  2  0  0  0
    8.4079   -5.1842    0.0000 O   0  0
    7.3636   -7.5656    0.0000 C   0  0
    7.5297   -9.0564    0.0000 O   0  0
   10.1089   -8.7698    0.0000 O   0  0
   12.5275   -6.9948    0.0000 O   0  0
   12.1997   -4.0128    0.0000 O   0  0
    4.8235    3.4878    0.0000 O   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 23 30  1  1
 22 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 36 38  1  6
 38 39  1  0
 35 40  1  1
 34 41  1  6
 33 42  1  1
 15 43  1  1
  7 44  1  1
  4 45  1  0
 45 46  1  0
 46  2  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 59  1  1
 59 60  1  0
 56 61  1  6
 55 62  1  1
 54 63  1  6
 46 64  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20289

> <plate>
PLATE 012

> <well>
L13

> <supplier_cmpd_name>
Officinalisinin I

> <ctcr_id>
12986

> <supplier_cmpd_id>
T4396

> <smiles>
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H
]([C@@H]([C@H](O8)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FFICINALISININ,"Officinalisinin I",57944-18-0,57944180,AKOS037515153}

> <pdid>
PD056596

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004852}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20290

> <plate>
PLATE 012

> <well>
L14

> <supplier_cmpd_name>
DihydroarteMisinic acid

> <ctcr_id>
12987

> <supplier_cmpd_id>
THS1455

> <smiles>
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dihydroqinghao acid",BCP10280,THS1455,"DihydroarteMisinic acid"}

> <pdid>
PD088136

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13919176}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.4338    0.2503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5041    0.0000 C   0  0
    7.8057   -6.0049    0.0000 C   0  0
    6.5071   -6.7574    0.0000 C   0  0
    5.2057   -6.0099    0.0000 C   0  0
    3.9071   -6.7624    0.0000 C   0  0
    2.6057   -6.0148    0.0000 C   0  0
    2.6014   -4.5140    0.0000 C   0  0
    1.3000   -3.7665    0.0000 C   0  0
    1.2957   -2.2657    0.0000 C   0  0
   -0.0057   -1.5182    0.0000 C   0  0
   -0.0085   -0.5182    0.0000 O   0  0
   -1.3028   -2.2714    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20291

> <plate>
PLATE 012

> <well>
L15

> <supplier_cmpd_name>
Arachidonic acid

> <ctcr_id>
12988

> <supplier_cmpd_id>
T4129

> <smiles>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

> <pd_targets>
{MAPT,PPARA,GROES,GROL,TDP1,RORC,ALOX15,PPARD,KCNJ4,FABP4,CYP19A1,KDM4E,FABP5,LMNA,TGR,HPGD,BLM,KCND2,KMT2A,MEN1,HSD17B10,ALDH1A1,RECQL,CASP1,PPARG,PTGS2,CYP3A4,TRPV4,KCNK2,FFP,L3MBTL1,USP2,HSPD1,HSPE
1,SLCO1B3,SLCO1B1,CACNA1C,TRPM2,KCNK4,KCNK10,TRPC6,KCNK18,CLCN2,KCNJ5,PRKCZ,KCNK3,CYP1A2,F3,OXER1,F7,PTGS1,FFAR1,LOX1.1,FABP3,KCNB1,FFAR4,ADORA1,TSHR,HNF4A,TRPM8,CASP6,SRD5A2,AMPC}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Ion channel","Auxiliary transport protein","Epigenetic regulator","Other nuclear protein",Transporter,Protease,"Nuclear
 receptor",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Fatty acid binding protein family","Cytochrome P450",Eraser,Reader,Transferase,"Electrochemical transporter","Other ion channel",Kinase
,"Cysteine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","Transient receptor potential c
hannel","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Chloride channel","Protein Kinase","Cytochrome P450 family 1","Cysteine protease 
CA clan","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Inwardly rectifying potassium channel","Cytochrome P450 family 19A","Jumonji domain-containing",
"Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 3A","Two-pore domain potassium channel","MBT domain","SLC21/SLCO family of organic anion transporting polypeptides
","ClC chloride channel","AGC protein kinase group","Cytochrome P450 family 1A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 2","Cytochrome P450 19A1","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome
 P450 3A4","Cysteine protease C19 family","AGC protein kinase PKC family","Cytochrome P450 1A1","AGC protein kinase PKC iota subfamily","Membrane receptor","Family A G protein-coupled receptor","Small
 molecule receptor (family A GPCR)","Serine protease","Lipid-like ligand receptor (family A GPCR)","Serine protease PA clan","Leukotriene receptor","Serine protease S1A subfamily","Peptide receptor (f
amily A GPCR)","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Free fatty acid receptor","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","Voltage-gated ion channels","Fatty acid-binding proteins","Cytochrome P450","C
hromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","Other ion channels","Kinases (EC 2.7.x.x)","1C. Peroxisome proliferator-activated receptors","1F. Retinoi
c acid-related orphans",Lipoxygenases,"Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","Prostaglandin synthases","CD: Cysteine (C) Peptidases",Cycloox
ygenase,"CYP3 family","Transient Receptor Potential channels","CA: Cysteine (C) Peptidases","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","Chloride channels
","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Inwardly rectifying potassium channels","Voltage-gated potassium channels","C14: Caspase","Two P domain potassium channels","C19: Ubiquitin-sp
ecific protease","ClC family","Protein kinase C (PKC) family","Iota subfamily","G protein-coupled receptors","Leukotriene receptors","Free fatty acid receptors","Adenosine receptors","Glycoprotein hor
mone receptors","2A. Hepatocyte nuclear factor-4 receptors","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Cell Cycle","Muscle contraction","Transport of small molecules","Developmental Biology","Signal Transduction","Transmissio
n across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Biological oxida
tions",Mitotic,"Cardiac conduction","Metabolism of amino acids and derivatives","Ion channel transport","Potassium Channels","Nervous system development","Signaling by Nuclear Receptors","Neurotransmi
tter receptors and postsynaptic signal transmission","Metabolism of steroids","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SP
Ms)","Pyruvate metabolism and Citric Acid (TCA) cycle","Triglyceride metabolism","Phase I - Functionalization of compounds","M Phase","Homology Directed Repair","Phase 1 - inactivation of fast Na+ cha
nnels","Branched-chain amino acid catabolism","Stimuli-sensing channels","Tandem pore domain potassium channels","Axon guidance","ESR-mediated signaling","Activation of NMDA receptors and postsynaptic
 events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","GABA receptor activation","Triglyceri
de catabolism","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Ethanol oxidation","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","TRP channels","TWIK related potassium channel (TREK)","Bile acid and bile salt metabolism","NCAM
 signaling for neurite out-growth","Netrin-1 signaling","TWIK-related spinal cord K+ channel (TRESK)","Extra-nuclear estrogen signaling","TWIK-releated acid-sensitive K+ channel (TASK)","Post NMDA rec
eptor activation events","Activation of gene expression by SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of pyruvate dehydrogenase (PDH)
 complex","GABA B receptor activation","Endogenous sterols","Mitotic Anaphase","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","TP53 Regulates Transcription of Cell D
eath Genes","MECP2 regulates transcription factors","Biosynthesis of maresins","Regulation of TP53 Activity","Recycling of bile acids and salts","NCAM1 interactions","Role of second messengers in netr
in-1 signaling","Estrogen-stimulated signaling through PRKCZ",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB recep
tors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Regulation 
of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by Receptor Tyros
ine Kinases","Signaling by GPCR","Signaling by NTRKs","GPCR ligand binding","Fatty acid metabolism","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Nu
clear Events (kinase and transcription factor activation)","Eicosanoid ligand-binding receptors","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NGF-stimulated transcription",Disease,"Integr
ation of energy metabolism","Infectious disease","Regulation of insulin secretion","Leishmania infection","Free fatty acids regulate insulin secretion","Glucagon-like Peptide-1 (GLP1) regulates insuli
n secretion","Leishmania parasite growth and survival","Nuclear Receptor transcription pathway","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Free fatty acid receptors","Nucleotide-
like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Metabolism of ster
oid hormones","Androgen biosynthesis"}

> <broad_targets>
{FABP4,FFAR1,FFAR4,HNF4A,KCNB1,PPARG,TRPM8}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{506-32-1,506321,arachidonate,"(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid","(5Z,8Z,11Z,14Z)icosa5,8,11,14tetraenoic acid",Immunocytophyte,"(all-Z)-5,8,11,14-Eicosatetraenoic acid","(allZ)5,8,11,1
4Eicosatetraenoic acid","cis-5,8,11,14-Eicosatetraenoic acid","cis5,8,11,14Eicosatetraenoic acid","5Z,8Z,11Z,14Z-eicosatetraenoic acid","5Z,8Z,11Z,14Zeicosatetraenoic acid",5,8,11,14-,14,T4129,"Arachi
donic acid"}

> <pdid>
PD160583

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{444899}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.7124    4.0030    0.0000 C   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1974    1.5041    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  3
 19  9  1  0
 13 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20292

> <plate>
PLATE 012

> <well>
L16

> <supplier_cmpd_name>
Evodine

> <ctcr_id>
12989

> <supplier_cmpd_id>
TCS2336

> <smiles>
CC(=C)C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Evodine,6989-38-4,6989384,"1-(4,8-dimethoxyfuro(2,3-b)quinolin-7-yl)oxy-3-methylbut-3-en-2-ol","1(4,8dimethoxyfuro(2,3b)quinolin7yl)oxy3methylbut3en2ol",HY-N0689,HYN0689,NSC708925,s9563,"1-(4,8-dimet
hoxyfuro(2,3-b)quinolin-7-yl)oxy-3-methyl-but-3-en-2-ol",AKOS015902209,NSC-708925,CS-0009713,CS0009713,FT-0686611,FT0686611,Y0080,(-)-1-((4,()1((4,8,TCS2336}

> <pdid>
PD086984

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{398789}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 O   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2149  -10.4971    0.0000 O   0  0
    2.6171  -10.5012    0.0000 O   0  0
    5.2095   -7.4959    0.0000 O   0  0
    1.3109   -8.2496    0.0000 C   0  0
    0.0116   -7.5000    0.0000 O   0  0
    1.3109   -9.7496    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20293

> <plate>
PLATE 012

> <well>
L17

> <supplier_cmpd_name>
Caftaric acid

> <ctcr_id>
12990

> <supplier_cmpd_id>
T3S2390

> <smiles>
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

> <pd_targets>
{SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Signalling to RAS","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"trans-caftaric acid","transcaftaric acid",A835919,"2-(3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy)-3-hydroxybutanedioic acid","2(3(3,4dihydroxyphenyl)1oxoprop2enoxy)3hydroxybutanedioic acid","2-(3-(3,
4-bis(oxidanyl)phenyl)prop-2-enoyloxy)-3-oxidanyl-butanedioic acid","2(3(3,4bis(oxidanyl)phenyl)prop2enoyloxy)3oxidanylbutanedioic acid",T3S2390,"Caftaric acid"}

> <pdid>
PD078827

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53398694}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 60  0  0  0  0            999 V2000
   -2.5935    3.0066    0.0000 C   0  0
   -1.2961    2.2539    0.0000 C   0  0
   -1.2982    0.7531    0.0000 C   0  0
   -2.5985    0.0054    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2989   -2.2502    0.0000 O   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0
    2.6000   -6.0000    0.0000 O   0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    6.5000   -3.7500    0.0000 C   0  0
    6.5000   -2.2500    0.0000 O   0  0
    7.8000   -4.5000    0.0000 N   0  0
    9.1000   -3.7500    0.0000 C   0  0
    9.1000   -2.2500    0.0000 C   0  0
    7.8011   -1.4998    0.0000 O   0  0
   10.4000   -1.5000    0.0000 N   0  0
   10.4000    0.0000    0.0000 C   0  0
    9.1000    0.7500    0.0000 C   0  0
    7.8011   -0.0002    0.0000 O   0  0
    9.1000    2.2500    0.0000 N   0  0
    8.7815    0.7723    0.0000 C   0  0
    7.2897    0.6156    0.0000 C   0  0
    6.6797    1.9860    0.0000 C   0  0
    7.8000    3.0000    0.0000 C   0  0
    7.8000    4.5000    0.0000 C   0  0
    9.0989    5.2502    0.0000 O   0  0
    6.5000    5.2500    0.0000 N   0  0
    7.6198    4.2347    0.0000 C   0  0
    7.0087    2.8648    0.0000 C   0  0
    5.5171    3.0226    0.0000 C   0  0
    5.2000    4.5000    0.0000 C   0  0
    3.9000    5.2500    0.0000 C   0  0
    3.9000    6.7500    0.0000 O   0  0
    2.6000    4.5000    0.0000 N   0  0
    4.0391    4.9630    0.0000 C   0  0
    4.9203    3.7491    0.0000 C   0  0
    4.0381    2.5359    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0011    3.0002    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  0
   11.7013    0.7478    0.0000 C   0  0
   13.0000   -0.0045    0.0000 C   0  0
   14.3005    0.7428    0.0000 C   0  0
   12.9974   -1.5045    0.0000 C   0  0
   -0.0013   -4.4978    0.0000 C   0  0
   -0.0053   -5.9986    0.0000 C   0  0
   -1.3048   -6.7478    0.0000 C   0  0
   -1.3058   -8.2478    0.0000 C   0  0
   -0.0072   -8.9987    0.0000 C   0  0
    1.2923   -8.2495    0.0000 C   0  0
    1.2933   -6.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 38  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45  5  1  0
 21 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
  9 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20294

> <plate>
PLATE 012

> <well>
L18

> <supplier_cmpd_name>
Heterophyllin B

> <ctcr_id>
12991

> <supplier_cmpd_id>
T4S1796

> <smiles>
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CC(C)C)CC5=CC=CC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{145459-19-4,145459194,T4S1796,"Heterophyllin B"}

> <pdid>
PD124281

> <targets>
{Others}

> <classes>
{"PI3K/AKT/¦Â-catenin pathway"}

> <pubchem_cids>
{85669629}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20295

> <plate>
PLATE 012

> <well>
L19

> <supplier_cmpd_name>
7-Epitaxol

> <ctcr_id>
4999

> <supplier_cmpd_id>
T3S2372

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 47  0  0  1  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  1  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 C   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  2  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 O   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    5.1747   -7.5160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  1
 20 16  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 13  1  0
 24 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 25 28  1  1
 21 29  1  1
 19 30  1  6
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 33 36  1  6
  4 37  1  1
  3 38  1  6
  2 39  1  1
  1 40  1  6
 40 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20296

> <plate>
PLATE 012

> <well>
L20

> <supplier_cmpd_name>
Diosgenin glucoside

> <ctcr_id>
12992

> <supplier_cmpd_id>
T3874

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(CC1)C)C)C)CC[C@H](CO6)C)O)O)O)CO

> <pd_targets>
{IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymp
hocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Disogluside,Trillin,14144-06-0,14144060,"Diosgenin glucoside",Disoglusido,Disoglusidum,UNII-8KI671F2NS,UNII8KI671F2NS,CHEBI:74020,"diosgenin 3-beta-D-glucoside","diosgenin 3betaDglucoside","Collettis
ide I","Polyphyllin A",8KI671F2NS,"diosgenin 3-O-beta-D-glucoside","diosgenin 3ObetaDglucoside",(25R)-3beta-(beta-D,(25R)3beta(betaD,T3874}

> <pdid>
PD065337

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11827970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    2.5975    1.4911    0.0000 C   0  0
    3.8965    0.7410    0.0000 C   0  0
    5.1956    1.4910    0.0000 C   0  0
    6.4946    0.7409    0.0000 C   0  0
    6.4945   -0.7591    0.0000 C   0  0
    5.1955   -1.5091    0.0000 C   0  0
    3.8964   -0.7590    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0896   -3.7598    0.0000 O   0  0
   -9.0851   -5.2597    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    7.7935   -1.5091    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    5.1956    2.9910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  3
 26 16  1  0
 23 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 30 33  1  0
 33 34  1  0
 18 35  1  0
 12 36  1  0
 36 37  1  0
 11 38  1  0
 10 39  1  0
  5 40  1  0
  4 41  1  0
  3 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20297

> <plate>
PLATE 012

> <well>
L21

> <supplier_cmpd_name>
Poncirin

> <ctcr_id>
12993

> <supplier_cmpd_id>
T3S2312

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Poncirin,14941-08-3,14941083,Isosakuranetin-7-neohesperidoside,Isosakuranetin7neohesperidoside,Isosakuranetin-7-O-beta-D-neohesperidoside,Isosakuranetin7ObetaDneohesperidoside,LS-15242,LS15242,DB-042
991,DB042991,T3S2312}

> <pdid>
PD088115

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4463283}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5793    0.0316    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1607    0.0004    0.0000 C   0  0
   -6.4772    2.2803    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -1.2990    2.2500    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0  2  0  0  0
   -0.0368   -2.9810    0.0000 C   0  0
   -0.0372   -4.4810    0.0000 O   0  0
    2.5617   -2.9798    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  6
 11 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20298

> <plate>
PLATE 012

> <well>
L22

> <supplier_cmpd_name>
Darutigenol

> <ctcr_id>
12994

> <supplier_cmpd_id>
T3817

> <smiles>
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]1[C@]2(CC[C@H](C1(C)C)O)C)[C@H](CO)O

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Darutigenol,5940-00-1,5940001,CHEMBL1076911,SCHEMBL10246714,HY-N3003,HYN3003,BDBM50465851,MFCD16621011,s9494,ZINC33754089,AKOS032948406,CS-0022902,CS0022902,W1502,T3817}

> <pdid>
PD065088

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3037565}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5987   -1.5004    0.0000 N   0  0
    2.7345   -2.9814    0.0000 C   0  0
    4.2013   -3.2954    0.0000 C   0  0
    4.9525   -1.9980    0.0000 C   0  0
    6.4202   -1.6882    0.0000 C   0  0
    6.8858   -0.2623    0.0000 C   0  0
    5.8837    0.8539    0.0000 C   0  0
    4.4160    0.5441    0.0000 C   0  0
    3.9504   -0.8818    0.0000 C   0  0
    7.4252   -2.8029    0.0000 C   0  0
    8.8924   -2.4910    0.0000 O   0  0
    6.9621   -4.2296    0.0000 N   0  0
    1.6125   -3.9769    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20299

> <plate>
PLATE 012

> <well>
M3

> <supplier_cmpd_name>
CB-5083

> <ctcr_id>
11639

> <supplier_cmpd_id>
T6796

> <smiles>
n1(c(cc2c(cccc12)C(=O)N)C)c1nc2c(c(n1)NCc1ccccc1)COCC2

> <pd_targets>
{VCP,PRKDC}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter",Kinase,"Endoplasmic reticular retrotranslocon family","Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","SARS-CoV Infections","Cytosolic sensors of pathogen-associated DNA","SARS-CoV-1 Infection","STING mediated induction of host immun
e responses","Attachment and Entry","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{VCP}

> <broad_moa>
{"valosin-containing protein inhibitor"}

> <synonyms>
{B508,CB-5083,CB5083,1542705-92-9,1542705929,"CB 5083",UNII-591IV6UL6J,UNII591IV6UL6J,591IV6UL6J,JDP,CHEMBL3747513,SCHEMBL15421452,EX-A773,EXA773,HMS3873E13,BCP23807,BDBM50500325,MFCD28963914,NSC78610
0,AKOS025396184,ZINC208076131,CCG-268805,CCG268805,CS-5405,CS5405,NSC-786100,NCGC00481317-01,NCGC0048131701,NCGC004813,T6796}

> <pdid>
PD017049

> <targets>
{p97}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{73051434}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -9.0952   -0.7365    0.0000 C   0  0
   -9.0900    0.7635    0.0000 C   0  0
   -7.7884    1.5090    0.0000 C   0  0
   -6.4920    0.7546    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 18 26  1  0
 26 27  1  0
 27 15  1  0
 16 28  1  0
 28  9  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20300

> <plate>
PLATE 012

> <well>
M4

> <supplier_cmpd_name>
TIC10

> <ctcr_id>
12995

> <supplier_cmpd_id>
T7001

> <smiles>
CC1=CC=CC=C1CN1C2=NCCN2C2=C(CN(CC3=CC=CC=C3)CC2)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNFSF10}

> <broad_moa>
{"AKT inhibitor","MAP kinase inhibitor"}

> <synonyms>
{1616632-77-9,1616632779,"ONC 201",ONC-201,ONC201,UNII-9U35A31JAI,UNII9U35A31JAI,9U35A31JAI,"ONC-201 (TIC-10)","ONC201 (TIC10)",MFCD28118993,"1616632-77-9 (free base)","1616632779 (free base)","Active
 isomer 2","TIC10 compound",GTPL9978,CHEMBL4297310,SCHEMBL16227974,AOB2892,EX-A669,EXA669,HMS3874G13,BCP14991,3388AH,HY-15615,HY15615,T7001,TIC10}

> <pdid>
PD012547

> <targets>
{Akt,Others}

> <classes>
{Others}

> <pubchem_cids>
{73777259}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20  3  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20301

> <plate>
PLATE 012

> <well>
M5

> <supplier_cmpd_name>
DBEQ

> <ctcr_id>
5040

> <supplier_cmpd_id>
T1969

> <smiles>
C(Nc1nc(NCc2ccccc2)c3ccccc3n1)c4ccccc4

> <pd_targets>
{MAP4K2,BCL2A1,UBE2N,RAD52}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Kinase,Aminoacyltransferase,"Protein Kinase","STE protein kinase group","STE protein kinase STE20 family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE20 family","KHS subfamily"}

> <pathway_reactome>
{"Immune System","DNA Repair","Innate Immune System","DNA Double-Strand Break Repair","Toll-like Receptor Cascades","Homology Directed Repair","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment 
mediated by RIP1"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{DBeQ,177355-84-9,177355849,"N2,N4-dibenzylquinazoline-2,4-diamine","N2,N4dibenzylquinazoline2,4diamine","N,N'-dibenzylquinazoline-2,4-diamine","N,N'dibenzylquinazoline2,4diamine","2-N,4-N-dibenzylqui
nazoline-2,4-diamine","2N,4Ndibenzylquinazoline2,4diamine",KUC105555N,"2,4-Quinazolinediamine, N,N'-bis(phenylmethyl)-","2,4Quinazolinediamine, N,N'bis(phenylmethyl)",C22H20N4,MLS000769571,SMR00223918
8,SMR000434303,N,T1969,4417,S7199,DBEQ}

> <pdid>
PD003408

> <targets>
{p97,Others,Apoptosis,Autophagy}

> <classes>
{Ubiquitin,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{676352}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.7880   -6.0101    0.0000 O   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0777  -14.2726    0.0000 C   0  0
   10.3767  -15.0227    0.0000 C   0  0
   11.6758  -14.2727    0.0000 C   0  0
   12.9748  -15.0227    0.0000 O   0  0
   11.6758  -12.7727    0.0000 C   0  0
   12.9748  -12.0227    0.0000 O   0  0
   10.3768  -12.0227    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 O   0  0
    3.8873   -9.7626    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  4 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 18 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20302

> <plate>
PLATE 012

> <well>
M6

> <supplier_cmpd_name>
Chicoric acid

> <ctcr_id>
12550

> <supplier_cmpd_id>
T6S2391

> <smiles>
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL,TP53,TDP1,ALOX15,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,Oxidoreductase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","G1/S DN
A Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","p5
3-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Stabilization o
f p53","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicoric acid","Cichoric Acid","L-Chicoric acid","LChicoric acid",70831-56-0,70831560,6537-80-0,6537800,"dicaffeoyltartaric acid","L-Cichoric acid","LCichoric acid","(-)-Chicoric acid","()Chicoric a
cid",UNII-S4YY3V8YHD,UNIIS4YY3V8YHD,"NSC 699173",NSC699173,S4YY3V8YHD,CHEBI:3594,CHEMBL282731,2,3-Bis((3-(3,3Bis((3(3,4-dihydroxyphen,4dihydroxyphen,T6S2391,TL0006,"Chicoric Acid"}

> <pdid>
PD052435

> <targets>
{"HIV-I integrase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5281764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    4.1840   -0.5252    0.0000 C   0  0
    3.8640   -1.4726    0.0000 C   0  0
    4.8555   -2.5993    0.0000 C   0  0
    6.3272   -2.3048    0.0000 C   0  0
    7.3187   -3.4315    0.0000 C   0  0
    8.6787   -3.8454    0.0000 C   0  0
    7.5505   -4.8340    0.0000 O   0  0
    9.1563   -2.4235    0.0000 C   0  0
    9.6994   -4.9445    0.0000 C   0  0
    6.8046   -0.8820    0.0000 O   0  0
    5.8118    0.2436    0.0000 C   0  0
    6.2890    1.6657    0.0000 O   0  0
    4.8317    0.0454    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -5.1607    0.0004    0.0000 C   0  0
   -6.4772    2.2803    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
 28 29  1  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
 29 32  1  0
 28 33  1  0
 24 34  1  0
 24 35  1  0
 19 36  1  0
 17 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20304

> <plate>
PLATE 012

> <well>
M8

> <supplier_cmpd_name>
Alisol B 23-acetate

> <ctcr_id>
12997

> <supplier_cmpd_id>
T6S2246

> <smiles>
CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LISOL B 23ACETAT","Alisol B 23-acetate","Alisol B 23acetate","Alisol B acetate",26575-95-1,26575951,SCHEMBL22853923,19865-76-0,19865760,BCP14620,FT-0689402,FT0689402,FT-0697936,FT0697936,T6S2246}

> <pdid>
PD086972

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14036809}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 O   0  0
    3.8888    5.2533    0.0000 C   0  0
    2.5875    5.9994    0.0000 O   0  0
    6.4923    3.7567    0.0000 O   0  0
    6.4971    0.7567    0.0000 O   0  0
    3.9046   -0.7483    0.0000 O   0  0
    5.2066   -1.4947    0.0000 C   0  0
    5.2144   -2.9948    0.0000 C   0  0
    6.5172   -3.7381    0.0000 C   0  0
    7.8124   -2.9815    0.0000 C   0  0
    7.8048   -1.4815    0.0000 C   0  0
    6.5019   -0.7382    0.0000 O   0  0
    9.0991   -0.7218    0.0000 C   0  0
    9.0894    0.7781    0.0000 O   0  0
    9.1153   -3.7249    0.0000 O   0  0
    6.5249   -5.2381    0.0000 O   0  0
    3.9192   -3.7514    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  5 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 24 31  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 35 42  1  0
 34 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20306

> <plate>
PLATE 012

> <well>
M10

> <supplier_cmpd_name>
Spinosin

> <ctcr_id>
12998

> <supplier_cmpd_id>
T6S2227

> <smiles>
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL2980654,BCP31651,LMPK12110988,FT-0689377,FT0689377,T6S2227,Spinosin}

> <pdid>
PD088131

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14730433}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 62  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2052    5.9983    0.0000 C   0  0
   -2.6074    6.0025    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7455    0.0000 C   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7801   -3.0099    0.0000 C   0  0
   -6.4774   -3.7536    0.0000 O   0  0
  -10.3865   -1.5181    0.0000 O   0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.8040    2.9909    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2597    0.0000 C   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4915   -3.7614    0.0000 C   0  0
    7.7928   -3.0151    0.0000 C   0  0
    9.0897   -3.7688    0.0000 C   0  0
    9.0854   -5.2688    0.0000 C   0  0
    7.7843   -6.0151    0.0000 C   0  0
    6.4873   -5.2614    0.0000 O   0  0
   10.3823   -6.0225    0.0000 O   0  0
   10.3908   -3.0225    0.0000 O   0  0
    7.7971   -1.5151    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 12  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 16 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 50 53  1  0
 49 54  1  0
 48 55  1  0
  4 56  1  0
  3 57  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20308

> <plate>
PLATE 012

> <well>
M12

> <supplier_cmpd_name>
Epimedin B

> <ctcr_id>
12999

> <supplier_cmpd_id>
T6S2146

> <smiles>
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DB-050236,DB050236,FT-0686604,FT0686604,T6S2146,"Epimedin B"}

> <pdid>
PD078402

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13916058}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 S   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.5329   -7.4339    0.0000 C   0  0
    6.9818   -7.0457    0.0000 C   0  0
    6.5935   -5.5968    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20309

> <plate>
PLATE 012

> <well>
M13

> <supplier_cmpd_name>
NSC319726

> <ctcr_id>
6891

> <supplier_cmpd_id>
T2464

> <smiles>
C\C(=N/NC(=S)N1CCC1)c2ccccn2

> <pd_targets>
{HSP90AA1}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"p53 activator"}

> <synonyms>
{71555-25-4,71555254,71555_25_4,"71555 25 4","NSC 319726",NSC-319726,NSC_319726,"CID 5351307",(E)-N'-(1-(pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide,(E)N'(1(pyridin2yl)ethylidene)azetidine1
carbothiohydrazide,(E)_N'_(1_(pyridin_2_yl)ethylidene)azetidine_1_carbothiohydrazide,"(E) N' (1 (pyridin 2 yl)ethylidene)azetidine 1 carbothiohydrazide",N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carb
othiohydrazide,N'(1(Pyridin2yl)ethylidene)azetidine1carbothiohydrazide,N'_(1_(Pyridin_2_yl)ethylidene)azetidine_1_carbothiohydrazide,"N' (1 (Pyridin 2 yl)ethylidene)azetidine 1 carbothiohydrazide",N-(
(E)-1-pyridin-2-ylethylideneamino)azetidine-1-carbothio,N((E)1pyridin2ylethylideneamino)azetidine1carbothio,N_((E)_1_pyridin_2_ylethylideneamino)azetidine_1_carbothio,"N ((E) 1 pyridin 2 ylethylidenea
mino)azetidine 1 carbothio",T2464,"AZETIDINE CARBOTHIOIC ACID, (1-(2-PYRIDINYL)ETHYLIDENE)HYDRAZIDE",NSC319726}

> <pdid>
PD010594

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351307}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8972    5.2507    0.0000 C   0  0
   -5.1950    6.0029    0.0000 C   0  0
   -5.1926    7.5029    0.0000 C   0  0
   -3.8924    8.2508    0.0000 C   0  0
   -2.5946    7.4988    0.0000 C   0  0
   -2.5969    5.9988    0.0000 C   0  0
   -3.8870    9.7517    0.0000 O   0  0
   -2.5857   10.4978    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  6  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 15 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20310

> <plate>
PLATE 012

> <well>
M14

> <supplier_cmpd_name>
Anhydroicaritin

> <ctcr_id>
13000

> <supplier_cmpd_id>
T6S2140

> <smiles>
CC1(CCC2=C3C(=C(C=C2O1)O)C(=O)C(=C(O3)C4=CC=C(C=C4)OC)O)C

> <pd_targets>
{PDE5A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 5","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{beta-Anhydroicaritin,betaAnhydroicaritin,38226-86-7,38226867,CHEMBL497654,Icaritin;,SCHEMBL4220888,HY-N1940,HYN1940,BDBM50272557,ZINC40973067,AKOS030573400,CS-0018251,CS0018251,FT-0698350,FT0698350,2
26A867,"3,7-dimethanesulfonyl-8-prenyl-4''-methoxy Chrysin","3,7dimethanesulfonyl8prenyl4''methoxy Chrysin",T6S2140,Anhydroicaritin}

> <pdid>
PD086968

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14583584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 O   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 C   0  0
  -10.3432    0.3874    0.0000 N   0  3
  -10.9605    1.7545    0.0000 O   0  5
  -11.2189   -0.8305    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20311

> <plate>
PLATE 012

> <well>
M15

> <supplier_cmpd_name>
NSC59984

> <ctcr_id>
3831

> <supplier_cmpd_id>
T6910

> <smiles>
CN1CCN(CC1)C(=O)\C=C\c2oc(cc2)[N+]([O-])=O

> <pd_targets>
{RORC,MAPT,KDM4E,TGR}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Epigenetic regulator",Enzyme,"Nuclear receptor",Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone receptor subfamil
y 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Generic Transcription Pathway","Neurotransmitter receptors and postsynap
tic signal transmission","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activatio
n events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC59984,803647-40-7,803647407,"NSC 59984",(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one,(E)1(4methylpiperazin1yl)3(5nitrofuran2yl)prop2en1one,NSC-59984,MLS000737358,SMR00052827
6,1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one,1(4methylpiperazin1yl)3(5nitrofuran2yl)prop2en1one,CHEMBL1979662,SCHEMBL17071991,SCHEMBL17654,T6910}

> <pdid>
PD071462

> <targets>
{MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5356520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   20.7995   -1.4656    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6949    0.7689    0.0000 C   0  0
   10.3936    1.5167    0.0000 C   0  0
   10.3896    3.0175    0.0000 C   0  0
    9.0883    3.7652    0.0000 C   0  0
    9.0842    5.2660    0.0000 C   0  0
    7.7829    6.0138    0.0000 C   0  0
    7.7789    7.5146    0.0000 C   0  0
    6.4776    8.2623    0.0000 C   0  0
    5.1816    7.5070    0.0000 C   0  0
    3.8795    8.2516    0.0000 C   0  0
    3.8734    9.7516    0.0000 C   0  0
    5.1693   10.5070    0.0000 C   0  0
    5.1631   12.0070    0.0000 O   0  0
    6.4714    9.7623    0.0000 C   0  0
    7.7696   10.5154    0.0000 C   0  0
    7.7661   12.0154    0.0000 O   0  0
    9.0707    9.7689    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20312

> <plate>
PLATE 012

> <well>
M16

> <supplier_cmpd_name>
Ginkgolic acid C17:1

> <ctcr_id>
4308

> <supplier_cmpd_id>
T6S2116

> <smiles>
CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O

> <pd_targets>
{PLCG1,KDM4E,MAPT,ALD,SGMS2,SAE1,F3,F7,HSD17B10,ALOX15,SGMS1,MMP2,LOX1.1,FASN,ACHE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor",Eraser,Transferase,Protease,Oxidoreductase,"Lysine demethylase","Serine protease","Metallo protease"
,"Cysteine protease","Jumonji domain-containing","Serine protease PA clan","Metallo protease MAM clan","Cysteine protease CA clan","Serine protease S1A subfamily","Metallo protease M10A subfamily","Cy
steine protease C1A family",Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Chromatin modifying enzymes","Ceramide turnover","Eicosanoid turnover","Peptidases and proteinases","2.3.1.-  Acyltransferases","Phosphoinositide-specific phos
pholipase C","1.14.11.- Histone demethylases","Sphingomyelin synthase",Lipoxygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","Acetylcholine turnover"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Metabolism of proteins","Developmental Biology","Signal Transduction","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","Post-t
ranslational protein modification","Metabolism of amino acids and derivatives","Nervous system development","Signaling by Receptor Tyrosine Kinases","Leishmania infection","Neurotransmitter receptors 
and postsynaptic signal transmission","Sphingolipid metabolism",SUMOylation,"Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Metaboli
sm of steroids","Signaling by NTRKs","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Processing and activation of 
SUMO","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Signaling by NTRK1 (TRKA)","Anti-inflammatory response favouring Leishmania p
arasite infection","Post NMDA receptor activation events","SUMO is conjugated to E1 (UBA2:SAE1)","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","Activation of gene expression b
y SREBF (SREBP)","Nuclear Events (kinase and transcription factor activation)","FCGR3A-mediated IL10 synthesis","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and
 resolvins","NGF-stimulated transcription","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginkgolic acid",22910-60-7,22910607,"Ginkgoic acid","Ginkgolic acid I","Ginkgolic acid C15:1","Romanicardic acid","Gingkolic Acid","2-hydroxy-6-((Z)-pentadec-8-enyl)benzoic acid","2hydroxy6((Z)penta
dec8enyl)benzoic acid",CHEBI:5354,CHEMBL445177,MFCD03093717,"Ginkgolic acid (C15:1)",Benz,T6S2123,T6S2116,1505247,"Ginkgolic acid C17:1","GINKGOLIC ACID"}

> <pdid>
PD012306

> <targets>
{}

> <classes>
{antitubercular,antibacterial}

> <pubchem_cids>
{5281858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 S   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 N   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7587    0.0000 C   0  0
   -5.1708  -10.5153    0.0000 C   0  0
   -5.1632  -12.0153    0.0000 C   0  0
   -3.8604  -12.7587    0.0000 C   0  0
   -2.5652  -12.0022    0.0000 C   0  0
   -2.5728  -10.5022    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  5 22  1  0
 22  1  1  0
  4 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20313

> <plate>
PLATE 012

> <well>
M17

> <supplier_cmpd_name>
COTI-2

> <ctcr_id>
11985

> <supplier_cmpd_id>
T4325

> <smiles>
C1CC2=C(C(=NNC(=S)N3CCN(CC3)C4=CC=CC=N4)C1)N=CC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{OTI,COTI-2,COTI2,1039455-84-9,1039455849,"COTI2; COTI 2",SCHEMBL19859846,BCP28961,AK00799419,T4325}

> <pdid>
PD044386

> <targets>
{p53 mutants,Apoptosis,MDM-2/p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{74334923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    7.9621    2.6108    0.0000 C   0  0
    6.4621    2.6077    0.0000 C   0  0
    5.7135    1.3069    0.0000 C   0  0
    6.4658    0.0092    0.0000 C   0  0
    4.2127    1.3039    0.0000 C   0  0
    3.4605    2.6016    0.0000 O   0  0
    3.4641    0.0031    0.0000 O   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.5767    2.3012    0.0000 C   0  0
    2.3809    3.7883    0.0000 C   0  0
    0.9951    4.3623    0.0000 C   0  0
   -0.1949    3.4492    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.3012    2.5767    0.0000 C   0  0
   -3.7883    2.3809    0.0000 C   0  0
   -4.3623    0.9951    0.0000 C   0  0
   -3.4492   -0.1949    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    0.9468   -2.8201    0.0000 C   0  0
    2.8202   -0.9469    0.0000 O   0  0
    0.0000   -3.4598    0.0000 C   0  0
   -5.8569    1.1125    0.0000 O   0  0
   -6.2071    2.5710    0.0000 C   0  0
   -4.9282    3.3548    0.0000 O   0  0
   -2.2399    4.0763    0.0000 O   0  0
   -3.5068    4.8795    0.0000 C   0  0
   -1.5799    4.0274    0.0000 O   0  0
   -1.7724    5.5150    0.0000 C   0  0
    0.7961    5.8499    0.0000 O   0  0
   -0.5905    6.4220    0.0000 C   0  0
    3.5735    4.6995    0.0000 O   0  0
    4.9585    4.1236    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 17  1  0
 16 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 12 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20314

> <plate>
PLATE 012

> <well>
M18

> <supplier_cmpd_name>
Schisantherin B

> <ctcr_id>
13001

> <supplier_cmpd_id>
T6S1918

> <smiles>
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Schisantherin B","Schisantherin C","Schisanwilsonin I",58546-55-7,58546557,64938-51-8,64938518,1181216-84-1,1181216841,FT-0775351,FT0775351,T6S1918}

> <pdid>
PD086957

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{558009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 55  0  0  0  0            999 V2000
   -6.7848   -6.8913    0.0000 C   0  0
   -6.7786   -5.3913    0.0000 C   0  0
   -8.0745   -4.6359    0.0000 C   0  0
   -8.0682   -3.1359    0.0000 C   0  0
   -6.7661   -2.3913    0.0000 C   0  0
   -5.4702   -3.1467    0.0000 C   0  0
   -5.4764   -4.6467    0.0000 C   0  0
   -7.0714   -0.9235    0.0000 N   0  0
   -8.5626   -0.7605    0.0000 C   0  0
   -9.3090    0.5385    0.0000 C   0  0
   -8.5567    1.8372    0.0000 N   0  0
   -9.3044    3.1385    0.0000 C   0  0
   -8.5521    4.4372    0.0000 C   0  0
   -9.2998    5.7385    0.0000 N   0  0
   -8.5476    7.0372    0.0000 C   0  0
   -9.2953    8.3385    0.0000 C   0  0
  -10.7755    8.4825    0.0000 N   0  0
  -11.0809    9.9502    0.0000 C   0  0
   -9.7788   10.6949    0.0000 C   0  0
   -8.6687    9.6873    0.0000 N   0  0
   -9.7726   12.1948    0.0000 C   0  0
  -11.0685   12.9502    0.0000 C   0  0
  -11.0644   13.9502    0.0000 C   0  0
  -12.3707   12.2056    0.0000 C   0  0
  -12.3769   10.7056    0.0000 C   0  0
  -10.8007    5.7442    0.0000 C   0  0
  -11.5569    4.4478    0.0000 C   0  0
  -13.0380    4.3135    0.0000 N   0  0
  -13.3530    2.8478    0.0000 C   0  0
  -12.0557    2.0946    0.0000 C   0  0
  -10.9390    3.0949    0.0000 N   0  0
  -12.0593    0.5946    0.0000 C   0  0
  -13.3602   -0.1522    0.0000 C   0  0
  -13.3626   -1.1522    0.0000 C   0  0
  -14.6574    0.6009    0.0000 C   0  0
  -14.6538    2.1009    0.0000 C   0  0
   -7.0559    1.8377    0.0000 C   0  0
   -6.3050    3.1372    0.0000 C   0  0
   -4.8244    3.2776    0.0000 N   0  0
   -4.5155    4.7446    0.0000 C   0  0
   -5.8158    5.4924    0.0000 C   0  0
   -6.9284    4.4875    0.0000 N   0  0
   -5.8184    6.9924    0.0000 C   0  0
   -4.5206    7.7446    0.0000 C   0  0
   -4.5232    9.2446    0.0000 C   0  0
   -3.2203    6.9968    0.0000 C   0  0
   -3.2177    5.4968    0.0000 C   0  0
   -9.1784   -2.1283    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 14 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 29  1  0
 11 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 38  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 40  1  0
  9 48  1  0
 48  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20315

> <plate>
PLATE 012

> <well>
M19

> <supplier_cmpd_name>
NSC348884

> <ctcr_id>
11973

> <supplier_cmpd_id>
T6909

> <smiles>
Cc1cc2c(cc1)nc(CN(CCN(Cc1nc3c([nH]1)cc(C)cc3)Cc1nc3c([nH]1)cc(C)cc3)Cc1nc3c([nH]1)cc(C)cc3)[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC348884,81624-55-7,81624557,"NSC 348884",NSC-348884,"N,N,N',N'-tetrakis((6-methyl-1H-benzimidazol-2-yl)methyl)ethane-1,2-diamine","N,N,N',N'tetrakis((6methyl1Hbenzimidazol2yl)methyl)ethane1,2diamin
e","NSC348884 hydrate",CHEMBL4584341,SCHEMBL12126212,DTXSID90319638,BCP09001,EX-A2342,EXA2342,s8149,ZINC77029766,ACN-052933,ACN052933,BCP900099,T6909}

> <pdid>
PD016716

> <targets>
{nucleophosmin}

> <classes>
{Apoptosis}

> <pubchem_cids>
{335974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -7.7934    1.5031    0.0000 O   0  0
   -7.7913    3.0031    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  5  1  0
 16 17  2  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 12 21  1  0
  4 22  1  0
 22 23  1  0
  3 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20316

> <plate>
PLATE 012

> <well>
M20

> <supplier_cmpd_name>
Aurantio-obtusin

> <ctcr_id>
13002

> <supplier_cmpd_id>
T6S1559

> <smiles>
CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{URANTIOOBTUSI,Aurantio-obtusin,Aurantioobtusin,67979-25-3,67979253,AURANTIOOBTUSIN,"1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione","1,3,7trihydroxy2,8dimethoxy6methylanthracene9,10dion
e",CHEBI:37386,"1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione","1,3,7Trihydroxy2,8dimethoxy6methyl9,10anthracenedione",9,10-Anthracenedione,10Anthracenedione,1,3,7-trihydroxy-2,7trihydr
oxy2,8-dimethoxy-6-,8dimethoxy6,T6S1559}

> <pdid>
PD088123

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155011}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5128   -8.2353    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 12 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20317

> <plate>
PLATE 012

> <well>
M21

> <supplier_cmpd_name>
Isoliquiritin

> <ctcr_id>
13003

> <supplier_cmpd_id>
T5S0331

> <smiles>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
{DPP4,AKR1B1}

> <pathway_gtopdb>
{Enzyme,Protease,Oxidoreductase,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","1.-.-.- Oxidoreductases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids",Synthesis,"and inactivation of Gluca
gon-like Peptide-1 (GLP-1)","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neoisoliquiritigenin,7014-39-3,7014393,FT-0775806,FT0775806,T5S0331,Isoliquiritin}

> <pdid>
PD087683

> <targets>
{p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{72728334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    8.5825    6.3394    0.0000 C   0  0
    7.1119    6.0442    0.0000 C   0  0
    6.6311    4.6225    0.0000 C   0  0
    5.1596    4.3271    0.0000 C   0  0
    4.6788    2.9054    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    2.2166    3.7363    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 O   0  0
    3.8986   -5.2329    0.0000 C   0  0
    3.8913   -3.7329    0.0000 O   0  0
    3.9099   -8.2359    0.0000 O   0  0
    1.3170   -9.7449    0.0000 O   0  0
   -1.2862   -8.2539    0.0000 O   0  0
    0.8660   -2.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.3949   -1.7454    0.0000 C   0  0
    6.1212    7.1705    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 20 28  1  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 32 39  1  0
 31 40  1  0
 16 41  1  0
 13 42  1  0
 11 43  1  0
  2 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20318

> <plate>
PLATE 012

> <well>
M22

> <supplier_cmpd_name>
Ginsenoside Rh4

> <ctcr_id>
13004

> <supplier_cmpd_id>
T6S1485

> <smiles>
CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T6S1485,"Ginsenoside Rh4"}

> <pdid>
PD100328

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73812670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.3909   -2.8741    0.0000 C   0  0
   -2.9281   -4.3009    0.0000 O   0  0
   -2.8541   -0.3192    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0156    5.9927    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20319

> <plate>
PLATE 012

> <well>
N3

> <supplier_cmpd_name>
Gardenoside

> <ctcr_id>
13005

> <supplier_cmpd_id>
T3S2296

> <smiles>
COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gardenoside,cid_100058,cid100058,cid-100058,"cid 100058",MEGxp0_001384,MEGxp0001384,MEGxp0-001384,"MEGxp0 001384",CHEMBL1482711,ACon1_001280,ACon1001280,ACon1-001280,"ACon1 001280",BDBM82854,HMS2271C
15,MCULE-6918228813,MCULE6918228813,NCGC00169504-01,NCGC0016950401,NCGC00169504-02,NCGC0016950402,DB-046471,DB046471,BRD-A68893958-001-01-4,BRDA68893958001014,MLS000877010,24512-62-7,24512627,SMR00044
0681,T3S2296}

> <pdid>
PD125716

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100058}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1887   -6.0105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22  8  1  0
  4 23  1  1
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20320

> <plate>
PLATE 012

> <well>
N4

> <supplier_cmpd_name>
Byakangelicin

> <ctcr_id>
13006

> <supplier_cmpd_id>
T3801

> <smiles>
CC(C)([C@@H](COc1c2c(c(c3c1oc(=O)cc3)OC)cco2)O)O

> <pd_targets>
{BACE1,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Eraser,Hydrolase,"Aspartic protease","Lysine demethylase","Aspartic protease AA clan","Jumonji domain-containing","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","AA: Aspartic (A) Peptidases","1.14.11.- Histone demethylases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Byakangelicin,482-25-7,482257,Biacangelicin,Bjacangelicin,Bjakangelicin,Byankagelicine,Byacangelicin,Byak-angelicin,19573-01-4,19573014,UNII-LE80Z850I1,UNIILE80Z850I1,CHEBI:3250,LE80Z850I1,C17H18O7,(
+)-Byakangelicin,(+)Byakangelicin,9-((2R)-2,9((2R)2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-furo(3,3dihydroxy3methylbutoxy)4methoxyfuro(3,T3801}

> <pdid>
PD065090

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10211}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.2166    3.7363    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    4.6780    2.9052    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -6.4585    2.2504    0.0000 C   0  0
   -7.7587    4.5215    0.0000 C   0  0
   -9.0934    3.8369    0.0000 O   0  0
   -7.7943    5.9999    0.0000 O   0  0
   -2.5981    4.5000    0.0000 C   0  0
    1.3959   -2.2452    0.0000 C   0  0
    2.7397   -2.9117    0.0000 O   0  0
    0.1470   -3.0761    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  0
 22  9  1  0
 22 23  1  0
 23 24  1  0
 24  7  1  0
 22 25  1  0
 21 26  1  0
 17 27  1  0
 17 28  1  0
 28 29  1  0
 16 30  1  0
 13 31  1  0
  7 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20321

> <plate>
PLATE 012

> <well>
N5

> <supplier_cmpd_name>
Anemosapogenin

> <ctcr_id>
13007

> <supplier_cmpd_id>
T3S2152

> <smiles>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O

> <pd_targets>
{PYGM}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glycogen metabolism","Glycogen breakdown (glycogenolysis)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Anemosapogenin,85999-40-2,85999402,SCHEMBL14134457,BCP07011,FT-0696717,FT0696717,"Anemosapogenin;3beta,23-Dihydroxylup-20(29)-en-28-oic acid","Anemosapogenin;3beta,23Dihydroxylup20(29)en28oic acid",T
3S2152}

> <pdid>
PD087458

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5318667}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0155   -7.4981    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -4.9928   -1.7666    0.0000 C   0  0  2  0  0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  5  9  1  6
  4 10  1  1
  3 11  1  6
  2 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 23 36  1  0
 36 37  1  0
 20 37  1  6
 36 38  1  6
 22 39  1  1
 21 40  1  0
 40 13  1  0
 21 41  1  6
 19 42  1  6
 16 43  1  6
 15 44  1  0
 15 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20322

> <plate>
PLATE 012

> <well>
N6

> <supplier_cmpd_name>
(20R)-Ginsenoside Rh1

> <ctcr_id>
11896

> <supplier_cmpd_id>
T3793

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@]([C@]3([C@@H]([C@H](CC3)[C@@](O)(CCC=C(C)C)C)[C@@H](C2)O)C)(C1)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Rh1",63223-86-9,63223869,"20(S)-Ginsenoside Rh1","20(S)Ginsenoside Rh1",UNII-XBR6F7G8FU,UNIIXBR6F7G8FU,XBR6F7G8FU,"Sanchinoside B2",MFCD09951797,ginsenoside-Rh1,ginsenosideRh1,"ginsenosi
de Rh(1)","ginsenoside G-Rh(1)","ginsenoside GRh(1)",C36H62O9,"GINSENOSIDE RH 1","(20S)-ginsenoside Rh1","(20S)ginsenoside Rh1",BIDD:ER0183,CHEM,T3793,T2932,"(20R)-Ginsenoside Rh1"}

> <pdid>
PD056340

> <targets>
{IL Receptor,PPAR,TNF Receptor,Endogenous Metabolite,Interleukin Related}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{12855920}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -2.2720   -3.9206    0.0000 C   0  0
   -1.1263   -2.9524    0.0000 C   0  0
   -1.2362   -1.4565    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    0.3304   -3.3102    0.0000 C   0  0
    0.7659   -4.7456    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.2065    1.5006    0.0000 C   0  0
    5.9714    2.7909    0.0000 C   0  0
    5.9726    0.2111    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.2369    0.4005    0.0000 O   0  0
    0.0011    3.0002    0.0000 C   0  0
    2.6000   -0.5000    0.0000 O   0  0
   -0.9524    0.4088    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20  4  1  0
 20 21  2  0
 19 22  1  0
  8 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20323

> <plate>
PLATE 012

> <well>
N7

> <supplier_cmpd_name>
Lathyrol

> <ctcr_id>
13009

> <supplier_cmpd_id>
T3S2019

> <smiles>
CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lathyrol,34420-19-4,34420194,BCP13231,FT-0686653,FT0686653,T3S2019}

> <pdid>
PD078560

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5088571}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

136136  0  0  1  0            999 V2000
   30.3755    1.2986    0.0000 Na  0  3
   27.8755    1.2986    0.0000 Na  0  3
   25.3755    1.2986    0.0000 Na  0  3
   22.8755    1.2986    0.0000 Na  0  3
   20.3755    1.2986    0.0000 Na  0  3
   17.8755    1.2986    0.0000 Na  0  3
   15.3755    1.2986    0.0000 Na  0  3
   12.8755    1.2986    0.0000 Na  0  3
   -3.5143   -2.9056    0.0000 O   0  0
   -3.7900   -4.3800    0.0000 C   0  0  2  0  0  0
   -2.6300   -5.3800    0.0000 C   0  0  1  0  0  0
   -1.2066   -4.9067    0.0000 O   0  0
   -2.9700   -6.9200    0.0000 C   0  0  2  0  0  0
   -1.8100   -8.1900    0.0000 O   0  0
   -0.2800   -7.8000    0.0000 C   0  0  1  0  0  0
    0.3200   -6.3500    0.0000 O   0  0
    1.8400   -6.2200    0.0000 C   0  0  2  0  0  0
    2.4581   -4.8530    0.0000 C   0  0
    3.9516   -4.7041    0.0000 S   0  0
    4.5702   -3.3367    0.0000 C   0  0
    3.6962   -2.1167    0.0000 C   0  0
    2.2025   -2.2627    0.0000 C   0  0
    1.7894   -3.1734    0.0000 O   0  5
    1.3289   -1.0433    0.0000 O   0  0
    2.7500   -7.5200    0.0000 C   0  0  1  0  0  0
    4.3000   -7.3600    0.0000 O   0  0
    5.4100   -5.7800    0.0000 C   0  0  1  0  0  0
    4.6800   -4.4200    0.0000 O   0  0
    5.5000   -3.0800    0.0000 C   0  0  2  0  0  0
    4.8123   -1.7480    0.0000 C   0  0
    3.3131   -1.6768    0.0000 S   0  0
    2.6244   -0.3433    0.0000 C   0  0
    1.1252   -0.2721    0.0000 C   0  0
    0.3132   -1.5343    0.0000 C   0  0
    1.0003   -2.8677    0.0000 O   0  5
   -1.1851   -1.4631    0.0000 O   0  0
    7.1100   -3.2200    0.0000 C   0  0  1  0  0  0
    8.2100   -1.9400    0.0000 O   0  0
    7.8400   -0.4000    0.0000 C   0  0  1  0  0  0
    6.3200    0.0000    0.0000 O   0  0
    5.9400    1.5000    0.0000 C   0  0  2  0  0  0
    4.4997    1.9182    0.0000 C   0  0
    3.4162    0.8797    0.0000 S   0  0
    1.9748    1.2979    0.0000 C   0  0
    0.8912    0.2595    0.0000 C   0  0
   -0.5501    0.6777    0.0000 C   0  0
   -0.9080    2.1344    0.0000 O   0  5
   -1.6331   -0.3602    0.0000 O   0  0
    7.1100    2.5700    0.0000 C   0  0  1  0  0  0
    7.1100    4.2200    0.0000 O   0  0
    5.5300    4.9800    0.0000 C   0  0  1  0  0  0
    5.6900    6.5200    0.0000 O   0  0
    4.4600    7.4400    0.0000 C   0  0  2  0  0  0
    4.5963    8.9337    0.0000 C   0  0
    5.9584    9.5639    0.0000 S   0  0
    6.0946   11.0585    0.0000 C   0  0
    7.4567   11.6887    0.0000 C   0  0
    7.5930   13.1833    0.0000 C   0  0
    6.3671   14.0478    0.0000 O   0  5
    8.9543   13.8132    0.0000 O   0  0
    3.1000    6.7700    0.0000 C   0  0  1  0  0  0
    1.8400    8.1900    0.0000 O   0  0
    0.1200    7.6300    0.0000 C   0  0  1  0  0  0
   -0.7700    8.7300    0.0000 O   0  0
   -2.3100    8.5200    0.0000 C   0  0  2  0  0  0
   -3.2227    9.7111    0.0000 C   0  0
   -2.6485   11.0977    0.0000 S   0  0
   -3.5614   12.2889    0.0000 C   0  0
   -2.9872   13.6755    0.0000 C   0  0
   -3.9002   14.8667    0.0000 C   0  0
   -5.3874   14.6713    0.0000 O   0  5
   -3.3262   16.2526    0.0000 O   0  0
   -2.9100    7.1100    0.0000 C   0  0  1  0  0  0
   -4.6500    7.1100    0.0000 O   0  0
   -5.3700    5.7000    0.0000 C   0  0  1  0  0  0
   -6.9000    5.9400    0.0000 O   0  0
   -7.9000    4.7600    0.0000 C   0  0  2  0  0  0
   -9.3763    5.0286    0.0000 C   0  0
   -9.8829    6.4414    0.0000 S   0  0
  -11.3595    6.7100    0.0000 C   0  0
  -11.8661    8.1227    0.0000 C   0  0
  -13.3426    8.3913    0.0000 C   0  0
  -14.3127    7.2471    0.0000 O   0  5
  -13.8490    9.8033    0.0000 O   0  0
   -7.3900    3.3200    0.0000 C   0  0  1  0  0  0
   -8.8500    2.3100    0.0000 O   0  0
   -7.9000    0.6700    0.0000 C   0  0  1  0  0  0
   -8.8500   -0.5000    0.0000 O   0  0
   -8.3800   -1.9100    0.0000 C   0  0  2  0  0  0
   -9.3988   -3.0115    0.0000 C   0  0
  -10.8626   -2.6803    0.0000 S   0  0
  -11.8821   -3.7817    0.0000 C   0  0
  -13.3459   -3.4504    0.0000 C   0  0
  -14.3654   -4.5518    0.0000 C   0  0
  -13.9211   -5.9845    0.0000 O   0  5
  -15.8284   -4.2207    0.0000 O   0  0
   -6.8200   -2.2300    0.0000 C   0  0  1  0  0  0
   -6.7600   -4.1900    0.0000 O   0  0
   -5.2800   -4.9100    0.0000 C   0  0  1  0  0  0
   -5.5300   -6.3800    0.0000 O   0  0
   -4.4700   -7.4200    0.0000 C   0  0  2  0  0  0
   -4.8339   -8.8750    0.0000 C   0  0
   -6.2767   -9.2881    0.0000 S   0  0
   -6.6414  -10.7439    0.0000 C   0  0
   -8.0843  -11.1570    0.0000 C   0  0
   -8.4489  -12.6128    0.0000 C   0  0
   -7.3707  -13.6556    0.0000 O   0  5
   -9.8910  -13.0256    0.0000 O   0  0
   -5.7900   -1.0000    0.0000 C   0  0  2  0  0  0
   -4.3091   -1.2384    0.0000 O   0  0
   -6.3300    0.3600    0.0000 C   0  0  1  0  0  0
   -5.6905    1.1288    0.0000 O   0  0
   -5.7900    3.0200    0.0000 C   0  0  2  0  0  0
   -5.4215    2.0904    0.0000 O   0  0
   -4.8700    4.2800    0.0000 C   0  0  1  0  0  0
   -3.3860    4.0617    0.0000 O   0  0
   -1.9000    5.8800    0.0000 C   0  0  2  0  0  0
   -2.4172    4.4720    0.0000 O   0  0
   -0.4100    6.1500    0.0000 C   0  0  1  0  0  0
    0.5599    5.0057    0.0000 O   0  0
    2.8400    5.2500    0.0000 C   0  0  2  0  0  0
    1.4598    4.6625    0.0000 O   0  0
    4.1800    4.3400    0.0000 C   0  0  1  0  0  0
    4.0647    2.8444    0.0000 O   0  0
    8.6000    2.1500    0.0000 C   0  0  2  0  0  0
    9.6885    3.1820    0.0000 O   0  0
    8.9400    0.6400    0.0000 C   0  0  1  0  0  0
   10.3748    0.2025    0.0000 O   0  0
    7.7700   -4.5700    0.0000 C   0  0  2  0  0  0
    9.2673   -4.6606    0.0000 O   0  0
    6.9200   -5.8800    0.0000 C   0  0  1  0  0  0
    7.5920   -7.2210    0.0000 O   0  0
    2.1600   -8.8800    0.0000 C   0  0  2  0  0  0
    3.0568  -10.0824    0.0000 O   0  0
    0.6700   -9.0600    0.0000 C   0  0  1  0  0  0
    0.0827  -10.4403    0.0000 O   0  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  1  1
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 29 37  1  0
 37 38  1  1
 39 38  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 41 49  1  0
 49 50  1  1
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 53 61  1  0
 61 62  1  6
 63 62  1  6
 63 64  1  0
 64 65  1  0
 65 66  1  1
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  2  0
 65 73  1  0
 73 74  1  6
 75 74  1  6
 75 76  1  0
 76 77  1  0
 77 78  1  1
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 77 85  1  0
 85 86  1  6
 87 86  1  6
 87 88  1  0
 88 89  1  0
 89 90  1  1
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  2  0
 89 97  1  0
 97 98  1  6
 99 98  1  6
 99 10  1  0
 99100  1  0
100101  1  0
101 13  1  0
101102  1  1
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  2  0
 97109  1  0
109110  1  1
109111  1  0
111 87  1  0
111112  1  6
 85113  1  0
113114  1  1
113115  1  0
115 75  1  0
115116  1  6
 73117  1  0
117118  1  1
117119  1  0
119 63  1  0
119120  1  6
 61121  1  0
121122  1  1
121123  1  0
123 51  1  0
123124  1  6
 49125  1  0
125126  1  6
125127  1  0
127 39  1  0
127128  1  1
 37129  1  0
129130  1  6
129131  1  0
131 27  1  0
131132  1  1
 25133  1  0
133134  1  6
133135  1  0
135 15  1  0
135136  1  1
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1   7   1   8   1
M  CHG  8  23  -1  35  -1  47  -1  59  -1  71  -1  83  -1  95  -1 107  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20324

> <plate>
PLATE 012

> <well>
N8

> <supplier_cmpd_name>
Sugammadex (sodium)

> <ctcr_id>
13010

> <supplier_cmpd_id>
T5326

> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]4O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]5O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]6O[C@H](CSCCC([O-
])=O)[C@@H](O[C@H]7O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]8O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]9O[C@H](CSCCC([O-])=O)[C@@H](O[C@H]1O[C@@H]2CSCCC([O-])=O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](
O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sugammadex Sodium",Bridion,UNII-ERJ6X2MXV7,UNIIERJ6X2MXV7,343306-79-6,343306796,ERJ6X2MXV7,"Org 25969",ORG-25969,ORG25969,"Sugammadex sodium (USAN:JAN)","Bridion (TN)",MK-8616,MK8616,"Sugammadex sod
ium (JAN/USAN)",CHEBI:90952,AMY12422,EX-A2600,EXA2600,SCH-900616,SCH900616,AC-30384,AC30384,D05940,T5326,"Sugammadex (sodium)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6918584}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
    1.5317    5.7059    0.0000 C   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    1.2602    8.2897    0.0000 O   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
  7 21  1  0
 21  4  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20325

> <plate>
PLATE 012

> <well>
N9

> <supplier_cmpd_name>
7-Ethylcamptothecin

> <ctcr_id>
13011

> <supplier_cmpd_id>
T3S1955

> <smiles>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51

> <pd_targets>
{TOP1}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETHYLCAMPTOTHECI,"7-Ethyl camptothecin","7Ethyl camptothecin",7-Ethylcamptotrecin,7Ethylcamptotrecin,SCHEMBL19236135,STL452995,AKOS032948412,LS-14929,LS14929,FT-0659091,FT0659091,T3S1955,7-Ethylcampt
othecin}

> <pdid>
PD087453

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9810521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0  2  0  0  0
    0.0000    0.6568    0.0000 N   0  0
   -1.0947    1.4779    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.4421   -1.6596    0.0000 O   0  0
   -1.8063   -1.3319    0.0000 N   0  0
   -2.9361   -2.2985    0.0000 O   0  0
   -2.6608   -3.7738    0.0000 S   0  0
   -3.7995   -4.7502    0.0000 O   0  0
   -1.2460   -4.2723    0.0000 O   0  0
   -2.3848   -5.2482    0.0000 O   0  0
    2.6055    1.8369    0.0000 C   0  0
    4.0820    1.5723    0.0000 O   0  0
    2.0965    3.2488    0.0000 N   0  0
    3.0640    4.3961    0.0000 C   0  0
    2.5574    5.8080    0.0000 C   0  0
    3.5267    6.9527    0.0000 C   0  0
    5.0027    6.6857    0.0000 N   0  0
    5.5094    5.2739    0.0000 C   0  0
    4.5401    4.1291    0.0000 C   0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  4 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20326

> <plate>
PLATE 012

> <well>
N10

> <supplier_cmpd_name>
Relebactam

> <ctcr_id>
13012

> <supplier_cmpd_id>
T4017

> <smiles>
[C@@H]12CC[C@H](N(C1)C(=O)N2OS(=O)(=O)O)C(=O)NC1CCNCC1

> <pd_targets>
{AMPC,KPC-2,BLA,BLACTX-M-14,BLACTX-M-27,BLAUOE-1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"beta lactamase inhibitor"}

> <synonyms>
{Relebactam,1174018-99-5,1174018995,MK-7655,MK7655,"Relebactam anhydrous",UNII-1OQF7TT3PF,UNII1OQF7TT3PF,1OQF7TT3PF,CHEMBL3112741,MK-7655A,MK7655A,"1174018-99-5 (free acid)","1174018995 (free acid)","
Relebactam (INN)","(-)-Relebactam anhydrous","()Relebactam anhydrous",BDBM1858,SCHEMBL3721178,GTPL10852,EX-A864,EXA864,BDBM50447651,MFCD,T4017}

> <pdid>
PD058102

> <targets>
{diazabicyclooctane}

> <classes>
{Others}

> <pubchem_cids>
{44129647}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -0.0128   -6.0039    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
    1.3170    6.7180    0.0000 C   0  0
   -1.3000    6.7084    0.0000 C   0  0
   -2.6000    5.9585    0.0000 C   0  0
   -3.8993    6.7083    0.0000 O   0  0
   -1.2998    8.2084    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 19 26  1  0
 18 27  1  0
 12 28  1  0
  8 29  1  0
  8 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20327

> <plate>
PLATE 012

> <well>
N11

> <supplier_cmpd_name>
Darutoside

> <ctcr_id>
13013

> <supplier_cmpd_id>
T3S1944

> <smiles>
CC1(C2CCC3=CC(CCC3C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)(C)C(CO)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Darutoside,59219-65-7,59219657,LS-15163,LS15163,FT-0777147,FT0777147,T3S1944}

> <pdid>
PD087451

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12309042}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    4.0429    5.9882    0.0000 C   0  0
    5.5429    5.9906    0.0000 C   0  0
    6.2907    7.2909    0.0000 C   0  0
    7.7907    7.2934    0.0000 C   0  0
    8.5429    5.9956    0.0000 C   0  0
    7.7951    4.6952    0.0000 C   0  0
    6.2950    4.6928    0.0000 C   0  0
    8.5450    3.3952    0.0000 C   0  0
    7.7949    2.0953    0.0000 C   0  0
    8.5448    0.7952    0.0000 O   0  0
    7.7947   -0.5047    0.0000 C   0  0
    6.2947   -0.5020    0.0000 C   0  0
    5.5423   -1.7997    0.0000 C   0  0
    6.2900   -3.1001    0.0000 C   0  0
    7.7900   -3.1028    0.0000 C   0  0
    8.5424   -1.8051    0.0000 C   0  0
   10.0432   -1.8109    0.0000 O   0  0
   10.7890   -3.1124    0.0000 C   0  0
    4.0415   -1.8000    0.0000 C   0  0
    3.2916   -0.5009    0.0000 O   0  0
    3.2905   -3.0995    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.0390   -4.3998    0.0000 C   0  0
   -0.4610   -4.4007    0.0000 O   0  0
    1.7893   -5.6987    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20328

> <plate>
PLATE 012

> <well>
N12

> <supplier_cmpd_name>
Edg-2 receptor inhibitor 1

> <ctcr_id>
13014

> <supplier_cmpd_id>
T4521

> <smiles>
Cc1cccc(c1)CCOc2cc(ccc2OC)C(=O)NC3(Cc4ccccc4C3)C(=O)O

> <pd_targets>
{LPAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (LPA) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DG2 RECEPTOR INHIBITOR",SAR-100842,SAR100842,1195941-38-8,1195941388,"Edg-2 receptor inhibitor 1","Edg2 receptor inhibitor 1",UNII-Y76WZ464EY,UNIIY76WZ464EY,Y76WZ464EY,"2-(4-Methoxy-3-(2-m-tolyl-eth
oxy)-benzoylamino)-indane-2-carboxylic acid","2(4Methoxy3(2mtolylethoxy)benzoylamino)indane2carboxylic acid",SCHEMBL1560214,CHEMBL3621969,GTPL11315,AMY9033,DB-121933,DB121933,HY-10,HY10,T4521}

> <pdid>
PD099065

> <targets>
{"LPL receptor"}

> <classes>
{Others}

> <pubchem_cids>
{44481866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 C   0  0
   -3.2060    2.6121    0.0000 C   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -4.1971   -1.3987    0.0000 C   0  0
   -2.7117   -1.2364    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.4428   -2.2431    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 14 16  1  0
  7 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20329

> <plate>
PLATE 012

> <well>
N13

> <supplier_cmpd_name>
Linderene

> <ctcr_id>
13015

> <supplier_cmpd_id>
T3S1896

> <smiles>
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3S1896,Linderene}

> <pdid>
PD087447

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12311264}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20330

> <plate>
PLATE 012

> <well>
N14

> <supplier_cmpd_name>
Benzyladenine

> <ctcr_id>
5636

> <supplier_cmpd_id>
T1004

> <smiles>
C(Nc1ncnc2[nH]cnc12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-BENZY,6BENZY,"6 BENZY",6-Benzylaminopurine,6Benzylaminopurine,"6 Benzylaminopurine",1214-39-7,1214397,"1214 39 7",Benzyladenine,N6-Benzyladenine,N6Benzyladenine,"N6 Benzyladenine",N-Benzyladenine,N
Benzyladenine,"N Benzyladenine",N-Benzyl-9H,NBenzyl9H,Prestw-189,"Aminopurine, 6-benzyl"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62389}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 52  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4389    0.6181    0.0000 C   0  0
    3.4252   -0.4875    0.0000 O   0  0
    5.9039    0.2923    0.0000 C   0  0
    6.3571   -1.1376    0.0000 C   0  0
    7.8220   -1.4602    0.0000 C   0  0
    8.8338   -0.3529    0.0000 C   0  0
    8.3808    1.0770    0.0000 C   0  0
    6.9159    1.3997    0.0000 C   0  0
   10.3002   -0.6727    0.0000 O   0  0
   11.3105    0.4361    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    3.3223   -1.1613    0.0000 O   0  0
    2.6381   -2.4971    0.0000 C   0  0
    3.4516   -3.7573    0.0000 O   0  0
    1.1400   -2.5719    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 31 32  1  0
 17 33  1  0
 16 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 11 40  1  0
 40 41  1  0
  8 42  1  0
 42 43  1  0
  5 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20331

> <plate>
PLATE 012

> <well>
N15

> <supplier_cmpd_name>
Crassicauline A

> <ctcr_id>
13017

> <supplier_cmpd_id>
T3S1892

> <smiles>
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Crassicauline A",79592-91-9,79592919,C35H49NO10,"Crassicauline I",Crassicauline-A,CrassicaulineA,"3-Deoxyyunaconitine;Crassicaulin A","3Deoxyyunaconitine;Crassicaulin A",DTXSID701000610,"Bulleyaconi
tine A; Crassicauline A",BCP25729,9165AF,s9398,CCG-270323,CCG270323,FT-0698988,FT0698988,Q-100832,Q100832,T3S1892}

> <pdid>
PD087638

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{157539}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    6.7450  -12.4480    0.0000 C   0  0
    8.0378  -11.6872    0.0000 C   0  0
    6.7824  -11.0286    0.0000 C   0  0
    5.9087   -9.8084    0.0000 C   0  0
    6.3821   -8.3851    0.0000 C   0  0
    5.1746   -7.5169    0.0000 C   0  0
    3.9552   -8.3683    0.0000 N   0  0
    4.4088   -9.7980    0.0000 N   0  0
    5.1820   -6.0161    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20332

> <plate>
PLATE 012

> <well>
N16

> <supplier_cmpd_name>
APY29

> <ctcr_id>
11608

> <supplier_cmpd_id>
T3654

> <smiles>
C1CC1c1cc(n[nH]1)Nc1nc(ncc1)Nc1cc2c(cc1)nc[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APY29,1216665-49-4,1216665494,"APY 29",APY-29,"APY 29;APY-29","APY 29;APY29",CHEMBL1231018,SCHEMBL12045464,SCHEMBL20438003,SCHEMBL21067744,EX-A305,EXA305,BCP09071,MFCD28023582,s6623,ZINC40163635,AKOS
024458384,DB07382,NCGC00379217-02,NCGC0037921702,NCGC00379217-03,NCGC0037921703,AK547105,BS-14553,BS14553,DA-47145,DA47145,HY-175,HY175,T3654}

> <pdid>
PD005839

> <targets>
{IRE1¦Á,IRE1}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{42627755}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    4.0093    2.5730    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 14 25  1  0
  8 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20333

> <plate>
PLATE 012

> <well>
N17

> <supplier_cmpd_name>
Talatisamine

> <ctcr_id>
13018

> <supplier_cmpd_id>
T3S1873

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Talatisamine,Talatizamine,20501-56-8,20501568,"20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol","20Ethyl1,16dimethoxy4(methoxymethyl)aconitane8,14diol",NSC624752,Oprea1_414489,Oprea14144
89,Oprea1-414489,"Oprea1 414489",Oprea1_641604,Oprea1641604,Oprea1-641604,"Oprea1 641604",ethyl-dimethoxy-(methoxymethyl)(?)diol,ethyldimethoxy(methoxymethyl)(?)diol,FT-0775522,FT0775522,T3S1873}

> <pdid>
PD087636

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{159891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.3977   -1.1252    0.0000 Br  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19  4  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1  -1   4   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20334

> <plate>
PLATE 012

> <well>
N18

> <supplier_cmpd_name>
Ethidium bromide

> <ctcr_id>
5352

> <supplier_cmpd_id>
T1220

> <smiles>
[Br-].CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4

> <pd_targets>
{ALDH1A1,GLA,LMNA,CASP7,MAPT,RORC,THRB,KDM4E,TERT,BRCA1,KMT2A,FFP,CYP3A4,NSD2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,MEN1,TSHR,HTT,HPGD,CASP1,BLM,ALOX15,MAPK1,HIF1A,LEF,TP53,MDTK,TST,HSD17B10
,RECQL,ALD,"REVERSE TRANSCRIPTASE",GROES,GROL,MITF}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Ion channel","Membrane receptor","Unclassified protein",Transporter,Oxidoreductase,Hydrolase,Pr
otease,"Nuclear receptor",Eraser,Transferase,Reader,"Cytochrome P450",Writer,"Ligand-gated ion channel","Family A G protein-coupled receptor",Kinase,"Primary active transporter","Cysteine protease","N
uclear hormone receptor subfamily 1","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","Protein methyltransferase","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Protein
 Kinase","Metallo protease","ATP-binding cassette","Cysteine protease CD clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing"
,"Cytochrome P450 family 3A","SET domain","NMDA receptor","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","ABCB subfamily","Cysteine protease C14 family","Nuclear hormo
ne receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Metallo protease M34 family","CMGC protein ki
nase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Glycoprote
in hormone receptors","Prostaglandin synthases",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Programmed Cell Death","Neuronal System","Gene expression (Transcription)","Metabolism of proteins","DNA Repair",Disease,"Immune System","Cellular responses to external stimu
li","Biological oxidations","Metabolism of lipids",Mitotic,Apoptosis,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Post-translational protein modification","Chromosome Mai
ntenance","DNA Double-Strand Break Repair","Infectious disease","Innate Immune System","Cellular responses to stress","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Phase I - Fu
nctionalization of compounds","Sphingolipid metabolism","M Phase","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway",SU
MOylation,"Telomere Maintenance","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Toll-like Receptor Cascades","Cellular response to hypox
ia","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Sulfur amino acid metabolism","Branched-chain amino acid catabolism","Ethanol oxidation","Glycosphingolipid metabolism","Mit
otic Metaphase and Anaphase","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target protein
s","Extension of Telomeres","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Biosynthesis of DHA-derived SPMs","Leishmania parasite 
growth and survival","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Oxygen-dependent proline hydro
xylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Degradation of cysteine and homocysteine","Mitotic Anaphase","Cytochrome
 c-mediated apoptotic response","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors","Telomere Extension By Telomerase",
"HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","Processing of DNA double-strand break e
nds","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death
 Genes","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Sulfide oxidation to sulfate","SUMOylation of transcription factors","Nuclear
 Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin
-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP k
inase activation","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by M
AP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{125546-EP2272972A1,125546EP2272972A1,125546-EP2272973A1,125546EP2272973A1,125546-EP2277872A1,125546EP2277872A1,125546-EP2279750A1,125546EP2279750A1,125546-EP2289890A1,125546EP2289890A1,125546-EP22954
24A1,125546EP2295424A1,"2,7-Diamino-10-ethyl-9-phenylphenanthridinium bromide >95","2,7Diamino10ethyl9phenylphenanthridinium bromide >95","ETHIDIUM BROMIDE","Homidium bromide",1239-45-8,1239458,Dromil
ac,EtBr,3,8-Diam,8Diam,T1220,NSC268986,1503806,"NSC 268986","Ethidium bromide","HOMIDIUM BROMIDE"}

> <pdid>
PD051281

> <targets>
{}

> <classes>
{"intercalcate with DNA",antiprotozoal}

> <pubchem_cids>
{53630235,14710}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 25  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20335

> <plate>
PLATE 012

> <well>
N19

> <supplier_cmpd_name>
Dihydrolycorine

> <ctcr_id>
13019

> <supplier_cmpd_id>
T3S1729

> <smiles>
C1CN2CC3=CC4=C(C=C3C5C2C1CC(C5O)O)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lycorine, dihydro-","Lycorine, dihydro","LYCORINE, DIHYDRO",MCULE-3609746722,MCULE3609746722,FT-0776442,FT0776442,T3S1729,Dihydrolycorine}

> <pdid>
PD121653

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{493965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7431    0.0000 O   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4963   -0.7576    0.0000 C   0  0
   -5.1962   -1.5058    0.0000 O   0  0
   -7.7941   -1.5099    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  0
 24 25  2  0
 25  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20336

> <plate>
PLATE 012

> <well>
N20

> <supplier_cmpd_name>
MG149

> <ctcr_id>
7449

> <supplier_cmpd_id>
T6584

> <smiles>
CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1

> <pd_targets>
{REP,KAT8,KAT5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Reader,"Methyl-lysine/arginine binding protein",Chromodomain}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Chromatin modifying enzymes","Viral protein targets","2.3.1.48 Histone acetyltransferases (HATs)","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Chromatin organization","DNA Repair","Infectious disease","Chromatin modifying enzymes","DNA Double-Strand Break Repair","SARS-CoV Infections","HATs acetylate histones","Homology Directed Re
pair","SARS-CoV-2 Infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Genome Replication and Transcription","HDR through Homologous Recombination (HRR)
","Replication of the SARS-CoV-2 genome","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MG149,1243583-85-8,1243583858,"MG 149",MG-149,"Tip60 HAT inhibitor","2-(2-(4-heptylphenyl)ethyl)-6-hydroxybenzoic acid","2(2(4heptylphenyl)ethyl)6hydroxybenzoic acid","2-(4-heptylphenethyl)-6-hydroxy
benzoic acid","2(4heptylphenethyl)6hydroxybenzoic acid",CHEMBL1215739,MLS006010317,GTPL7488,SCHEMBL20771694,BCP14627,BDBM50360449,s7476,ZINC58568747,C,T6584,S7476}

> <pdid>
PD016583

> <targets>
{"Histone Acetyltransferase"}

> <classes>
{}

> <pubchem_cids>
{49864204}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 84 92  0  0  1  0            999 V2000
    8.6662   -5.5728    0.0000 O   0  0
    7.1945   -5.8628    0.0000 C   0  0  2  0  0  0
    6.7099   -7.2824    0.0000 C   0  0  1  0  0  0
    7.6969   -8.4119    0.0000 O   0  0
    5.2382   -7.5724    0.0000 C   0  0  2  0  0  0
    4.7535   -8.9919    0.0000 O   0  0
    4.2512   -6.4429    0.0000 C   0  0
    4.7358   -5.0233    0.0000 O   0  0
    6.2076   -4.7332    0.0000 C   0  0  1  0  0  0
    6.6896   -3.3119    0.0000 O   0  0
    5.7005   -2.1832    0.0000 C   0  0
    6.1825   -0.7619    0.0000 C   0  0  1  0  0  0
    5.1909    0.3636    0.0000 O   0  0
    5.6697    1.7852    0.0000 C   0  0  1  0  0  0
    4.6753    2.9093    0.0000 O   0  0
    3.2043    2.6110    0.0000 C   0  0  1  0  0  0
    4.1973    1.4867    0.0000 C   0  0
    2.2132    3.7380    0.0000 C   0  0
    2.6927    5.1601    0.0000 C   0  0
    1.7015    6.2871    0.0000 C   0  0
    2.1810    7.7093    0.0000 C   0  0
    3.6514    8.0059    0.0000 C   0  0
    1.1893    8.8347    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  1  0  0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.4428   -2.2431    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4954    0.0000 O   0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -9.0792    0.7598    0.0000 C   0  0
   -7.7765    1.5035    0.0000 O   0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
   -9.1061   -5.2418    0.0000 O   0  0
  -10.4096   -5.9858    0.0000 C   0  0  2  0  0  0
  -11.7035   -5.2268    0.0000 O   0  0
  -13.0077   -5.9678    0.0000 C   0  0  2  0  0  0
  -14.3006   -5.2057    0.0000 C   0  0
  -14.2881   -3.7057    0.0000 O   0  0
  -13.0181   -7.4677    0.0000 C   0  0  1  0  0  0
  -14.3223   -8.2087    0.0000 O   0  0
  -11.7243   -8.2267    0.0000 C   0  0  2  0  0  0
  -11.7347   -9.7267    0.0000 O   0  0
  -10.4201   -7.4858    0.0000 C   0  0  1  0  0  0
   -9.1271   -8.2479    0.0000 O   0  0
   -9.1397   -9.7487    0.0000 C   0  0  2  0  0  0
  -10.4466  -10.4852    0.0000 O   0  0
  -10.4622  -11.9851    0.0000 C   0  0
   -9.1711  -12.7486    0.0000 C   0  0  1  0  0  0
   -9.1867  -14.2485    0.0000 O   0  0
   -7.8643  -12.0122    0.0000 C   0  0  2  0  0  0
   -6.5731  -12.7757    0.0000 O   0  0
   -7.8486  -10.5123    0.0000 C   0  0  1  0  0  0
   -6.5418   -9.7759    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -5.2135   -4.4691    0.0000 C   0  0
   -2.5808   -4.4693    0.0000 C   0  0
    7.1403    2.0811    0.0000 C   0  0  2  0  0  0
    7.6192    3.5026    0.0000 O   0  0
    8.1319    0.9557    0.0000 C   0  0  1  0  0  0
    9.6024    1.2517    0.0000 O   0  0
    7.6530   -0.4658    0.0000 C   0  0  2  0  0  0
    8.6447   -1.5913    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  6
 29 27  1  6
 29 24  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 27  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 33  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 47 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  1
 52 54  1  0
 54 45  1  0
 54 55  1  6
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  1
 59 60  1  0
 58 61  1  0
 61 62  1  6
 61 63  1  0
 63 64  1  1
 63 65  1  0
 65 56  1  0
 65 66  1  6
 67 66  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  1
 72 74  1  0
 74 67  1  0
 74 75  1  6
 43 76  1  0
 76 38  1  0
 76 77  1  1
 76 78  1  0
 14 79  1  0
 79 80  1  6
 79 81  1  0
 81 82  1  1
 81 83  1  0
 83 12  1  0
 83 84  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20337

> <plate>
PLATE 012

> <well>
N21

> <supplier_cmpd_name>
Notoginsenoside Fc

> <ctcr_id>
13020

> <supplier_cmpd_id>
T3S1591

> <smiles>
O[C@@H]9[C@@H](O)[C@H](O)CO[C@H]9OC[C@H]8O[C@@H](O[C@@](C)(CC\C=C(/C)C)[C@H]7CC[C@]6(C)[C@@H]7[C@H](O)C[C@H]5[C@@]6(C)CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2O[C@H](C
O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)C)[C@H](O)[C@@H](O)[C@@H]8O

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fc",88122-52-5,88122525,HY-N2531,HYN2531,C58H98O26,CS-0022802,CS0022802,Y0144,T3S1591}

> <pdid>
PD162530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75412556}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0000    3.0008    0.0000 P   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  5
   -0.0007    4.5008    0.0000 O   0  5
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.1968   -1.5004    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.7950   -1.5045    0.0000 C   0  0
    7.7926   -3.0045    0.0000 C   0  0
    6.4924   -3.7525    0.0000 C   0  0
    5.1945   -3.0004    0.0000 C   0  0
    9.0952   -0.7566    0.0000 F   0  0
   14.0959    0.3746    0.0000 Na  0  3
   11.5959    0.3746    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
M  CHG  4  11  -1  12  -1  25   1  26   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20338

> <plate>
PLATE 012

> <well>
N22

> <supplier_cmpd_name>
TRX818

> <ctcr_id>
13021

> <supplier_cmpd_id>
T3389

> <smiles>
c12c(c(c(cc1)OC)P(=O)([O-])[O-])c(=O)cc([nH]2)c1cc(ccc1)F.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Foslinanib sodium",1256037-58-7,1256037587,"1256037-58-7 (sodium)","1256037587 (sodium)","TRX-818 sodium","TRX818 sodium","TRX818; TRX-818 sodium","TRX818; TRX818 sodium",EX-A580,EXA580,MFCD28167981
,CVM-1118(CVM1118),CVM1118(CVM1118),B5932,A14150,J-690105,J690105,"Sodium (2-(3-fluorophenyl)-4-hydroxy-6-methoxyquinolin-5-yl)phosphonate","Sodium (2(3fluorophenyl)4hydroxy6methoxyquinolin5yl)phospho
nate",T3389,TRX818}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{124080980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 38  0  0  1  0            999 V2000
   14.0528    6.8378    0.0000 O   0  0
   11.5528    6.8378    0.0000 Na  0  3
    9.0528    6.8378    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 P   0  0
    2.6016    2.9971    0.0000 O   0  5
    1.3015    2.2494    0.0000 O   0  0
    1.3070    5.2502    0.0000 O   0  0
    2.6078    5.9988    0.0000 P   0  0
    3.9055    5.2465    0.0000 O   0  5
    2.6054    4.4988    0.0000 O   0  0
    2.6109    7.4996    0.0000 O   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9148    9.7490    0.0000 C   0  0  1  0  0  0
    2.7012   10.6088    0.0000 O   0  0
    3.1647   12.0354    0.0000 C   0  0  2  0  0  0
    4.6647   12.0354    0.0000 C   0  0  2  0  0  0
    5.5464   13.2489    0.0000 O   0  0
    5.1283   10.6088    0.0000 C   0  0  2  0  0  0
    6.5521   10.1368    0.0000 O   0  0
    2.2826   13.2495    0.0000 N   0  0
    0.8060   12.9760    0.0000 C   0  0
   -0.1644   14.1197    0.0000 C   0  0
    0.3408   15.5321    0.0000 C   0  0
   -0.6296   16.6758    0.0000 O   0  0
    1.8166   15.8007    0.0000 N   0  0
    2.7871   14.6569    0.0000 C   0  0
    4.2629   14.9251    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 19  1  0
 24 25  1  6
 21 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  2  0
  8 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38  6  1  0
 38 39  1  1
M  CHG  4   2   1   3   1  11  -1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20339

> <plate>
PLATE 012

> <well>
O3

> <supplier_cmpd_name>
UDP-Glucose sodium salt

> <ctcr_id>
13022

> <supplier_cmpd_id>
T4743

> <smiles>
O.[Na+].[Na+].OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DPGLUCOSE SODIUM SAL",T4743,"UDP-Glucose sodium salt"}

> <pdid>

> <targets>
{P2Y14}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71308616}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    1.2991   -3.7500    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    2.6044    2.9986    0.0000 C   0  0
    1.3071    3.7517    0.0000 O   0  0
    3.9056    3.7463    0.0000 C   0  0
    3.9097    5.2471    0.0000 C   0  0
    5.2102    5.9945    0.0000 C   0  0
    5.2029    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 10 23  1  0
 10 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20340

> <plate>
PLATE 012

> <well>
O4

> <supplier_cmpd_name>
Praeruptorin B

> <ctcr_id>
13023

> <supplier_cmpd_id>
T6S1423

> <smiles>
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Praeruptorin B","Praeruptorin D","(-)-Praeruptorin B","()Praeruptorin B",73069-28-0,73069280,4970-26-7,4970267,81740-07-0,81740070,FT-0699023,FT0699023,FT-0776160,FT0776160,T6S1423}

> <pdid>
PD086932

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{163334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  1  0  0  0
    0.4810    5.5489    0.0000 C   0  0  1  0  0  0
    1.8348    6.1949    0.0000 C   0  0  1  0  0  0
    2.8675    5.1070    0.0000 C   0  0  2  0  0  0
    2.1519    3.7886    0.0000 O   0  0
    4.3525    5.3058    0.0000 C   0  0
    4.9246    6.6933    0.0000 O   0  0
    6.4122    6.8924    0.0000 P   0  0
    7.3276    5.7041    0.0000 O   0  0
    5.8410    5.5055    0.0000 O   0  0
    6.9843    8.2799    0.0000 O   0  0
    8.4719    8.4791    0.0000 P   0  0
    9.3873    7.2908    0.0000 O   0  0
    7.9007    7.0921    0.0000 O   0  5
    9.0440    9.8666    0.0000 O   0  0
   10.5316   10.0658    0.0000 P   0  0
   11.1034   11.4525    0.0000 O   0  0
   11.4470    8.8775    0.0000 O   0  0
   12.0184   10.2641    0.0000 O   0  5
    2.1080    7.6698    0.0000 O   0  0
   -0.8417    6.2564    0.0000 O   0  0
   17.0192    4.9764    0.0000 Na  0  3
   14.5192    4.9764    0.0000 Na  0  3
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10  3  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 13 30  1  6
 12 31  1  6
M  CHG  4  24  -1  29  -1  32   1  33   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20341

> <plate>
PLATE 012

> <well>
O5

> <supplier_cmpd_name>
Adenosine 5'-triphosphate disodium salt

> <ctcr_id>
13024

> <supplier_cmpd_id>
T1352

> <smiles>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8765,987-65-5,987655,"Adenosine triphosphate disodium","ATP disodium","ATP disodium salt","Adenosine 5'-triphosphate disodium salt","Adenosine 5'triphosphate disodium salt","Disodium ATP",Adetide,"Di
sodium adenosine triphosphate",Triphosadenine,Adetphos,"Adenosine 5'-Triphosphate, disodium salt","Adenosine 5'Triphosphate, disodium salt",T,T2812,T1352,"Adenosine disodium triphosphate"}

> <pdid>

> <targets>
{"P2X Receptor"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{13803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    6.5930   -4.6843    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    1.4249    1.0222    0.0000 C   0  0
    1.8820   -0.4064    0.0000 O   0  0
    2.3063    2.2360    0.0000 O   0  0
    1.4242    3.4493    0.0000 C   0  0
    1.8948    4.8719    0.0000 C   0  0
    3.3643    5.1771    0.0000 C   0  0
    3.8356    6.6020    0.0000 C   0  0
    5.3042    6.9070    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
    3.6065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26 27  2  0
 26 28  1  0
 28  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20342

> <plate>
PLATE 012

> <well>
O6

> <supplier_cmpd_name>
Levistilide A

> <ctcr_id>
13025

> <supplier_cmpd_id>
T6S1292

> <smiles>
CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Diligustilide,"Levistilide A",88182-33-6,88182336,T6S1292}

> <pdid>
PD086925

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73099887}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    7.6938   -2.2520    0.0000 Cl  0  5
    5.1932   -3.0130    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 10  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20343

> <plate>
PLATE 012

> <well>
O7

> <supplier_cmpd_name>
Ticlopidine hydrochloride

> <ctcr_id>
5244

> <supplier_cmpd_id>
T0362

> <smiles>
[Cl-].Clc1ccccc1C[NH+]2CCc3sccc3C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TICLOPIDINE HYDROCHLORIDE",53885-35-1,53885351,"Ticlopidine HCL",Ticlodix,Ticlodone,Ticlid,Panaldine,Tiklid,"5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine hydrochloride","5(2chlorobenzy
l)4,5,6,7tetrahydrothieno(3,2c)pyridine hydrochloride","Ticlopidine (hydrochloride)",53-32C,5332C,UNII-A1L4914FMF,UNIIA1L4914FMF,SAM001246558,1505677,Prestw-47,CPD000048468,"Ticlopidine hydrochloride"
}

> <pdid>

> <targets>
{}

> <classes>
{"PAF inhibitor"}

> <pubchem_cids>
{65335,657310,11301025}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 O   0  0
   -5.2032   -5.9945    0.0000 C   0  0
   -6.4999   -5.2406    0.0000 O   0  0
   -2.6052   -7.5009    0.0000 O   0  0
   -0.0047   -6.0050    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20344

> <plate>
PLATE 012

> <well>
O8

> <supplier_cmpd_name>
Orientin

> <ctcr_id>
13026

> <supplier_cmpd_id>
T6S0721

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{MAPK14,MAPK10,APEX1,ALDH1A1,GAA,ALD,L3MBTL1,THRB,PSIP1,MAPT,KDM4E,POLB,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","Epigenetic regulator","Transcript
ion factor","Unclassified protein","Other cytosolic protein",Oxidoreductase,Hydrolase,Reader,"Nuclear receptor",Eraser,"Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","
Lysine demethylase",Bromodomain,"MBT domain","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily",Receptors,"3.2.1.- Glycosidases","Nucl
ear hormone receptors","Chromatin modifying enzymes","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","DNA Repair",Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Neuronal System","B
ase Excision Repair","Biological oxidations","Diseases of metabolism","RNA Polymerase II Transcription","Post-translational protein modification","Infectious disease","Transmission across Chemical Syn
apses","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Generic Transcription Pathway",SUMOylation,"HIV Infection","Neurotransm
itter receptors and postsynaptic signal transmission","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Glycogen storage diseases","Transcriptional Re
gulation by TP53","SUMO E3 ligases SUMOylate target proteins","HIV Life Cycle","Activation of NMDA receptors and postsynaptic events","PCNA-Dependent Long Patch Base Excision Repair","Glycogen storage
 disease type II (GAA)","Regulation of TP53 Activity","SUMOylation of intracellular receptors","Early Phase of HIV Life Cycle","Post NMDA receptor activation events","Regulation of TP53 Activity throu
gh Methylation","Integration of provirus","Activation of AMPK downstream of NMDARs","2-LTR circle formation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteolin-8-C-glucoside,Luteolin8Cglucoside,8-glucosylluteolin,8glucosylluteolin,"Luteolin 8-C-beta-D-glucopyranoside","Luteolin 8CbetaDglucopyranoside",NSC-133101,NSC133101,"Luteolin 8-glucoside","Lu
teolin 8glucoside",HOMO-ORIENTIN,HOMOORIENTIN,8-b-D-Glucopyranosylluteolin,8bDGlucopyranosylluteolin,ACon1_002355,ACon1002355,ACon1-002355,"ACon1 002355",HMS3357L15,BCP31186,"Lutexin pound>>Luteolin-8
-glucoside","Lutexin pound>>Luteolin8glucoside",NCGC0016,T6S0721,Orientin}

> <pdid>
PD080413

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5382105}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -0.0136   -6.0070    0.0000 N   0  0
   -0.0210   -7.5078    0.0000 C   0  0
   -1.3239   -8.2510    0.0000 O   0  0
    1.2746   -8.2655    0.0000 N   0  0
    1.2672   -9.7663    0.0000 C   0  0
    2.5610  -10.5254    0.0000 C   0  0
    2.5506  -12.0253    0.0000 C   0  0
    1.2463  -12.7663    0.0000 C   0  0
   -0.0475  -12.0073    0.0000 C   0  0
   -0.0370  -10.5073    0.0000 C   0  0
    1.2328  -14.2671    0.0000 O   0  0
   -0.0732  -15.0066    0.0000 C   0  0
   -0.0867  -16.5065    0.0000 F   0  0
   -1.3656  -14.2453    0.0000 F   0  0
   -1.3788  -15.7450    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20345

> <plate>
PLATE 012

> <well>
O9

> <supplier_cmpd_name>
BPTU

> <ctcr_id>
13027

> <supplier_cmpd_id>
T4132

> <smiles>
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

> <pd_targets>
{P2RY1,P2RY14}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPTU,870544-59-5,870544595,1-(2-(2-tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea,1(2(2tertbutylphenoxy)pyridin3yl)3(4(trifluoromethoxy)phenyl)urea,"BMS compound 16 (PMID:23368907
)",CHEMBL2333770,BMS-646786,BMS646786,GTPL5808,SCHEMBL3154648,"BPTU; BMS-646786","BPTU; BMS646786",BCP29138,EX-A2593,EXA2593,BDBM50429537,ZINC95588286,AKOS03296287,T4132}

> <pdid>
PD048341

> <targets>
{P2Y1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11510579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.7329    2.3666    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    3.5100    0.3100    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    2.3700   -2.2300    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    0.0087    4.2583    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
   -1.7117    6.2067    0.0000 C   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20346

> <plate>
PLATE 012

> <well>
O10

> <supplier_cmpd_name>
Isorhyncophylline

> <ctcr_id>
12307

> <supplier_cmpd_id>
T6S0657

> <smiles>
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhynchophylline,Isorhyncophylline,76-66-4,76664,6877-32-3,6877323,MCULE-6364622479,MCULE6364622479,DB-050096,DB050096,FT-0600219,FT0600219,FT-0775469,FT0775469,FT-0775797,FT0775797,T6S0657,T5S0658,T6
S0659,Corynoxine}

> <pdid>
PD011927

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{409518}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 S   0  0
   -7.8053    4.4878    0.0000 O   0  0
   -9.1067    5.2333    0.0000 O   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -12.9996    2.9726    0.0000 C   0  0
  -14.2999    3.7205    0.0000 C   0  0
  -14.3023    5.2205    0.0000 C   0  0
  -13.0045    5.9726    0.0000 C   0  0
  -11.7042    5.2247    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  7 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20347

> <plate>
PLATE 012

> <well>
O11

> <supplier_cmpd_name>
AZD1283

> <ctcr_id>
13028

> <supplier_cmpd_id>
T3536

> <smiles>
CCOC(=O)c1c(nc(c(c1)C#N)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1)C

> <pd_targets>
{P2RY12,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Nucleotide-like rec
eptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Purine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","P2Y receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized prore
solving mediators (SPMs)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Nucleotide-like (purinergic) receptors",Xenobiotics,
"Biosynthesis of maresins","P2Y receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{AZD1283,919351-41-0,919351410,AZD-1283,CHEMBL2419490,"AZD 1283",4ntj,GTPL7360,SCHEMBL3216200,BCP10803,EX-A1805,EXA1805,BDBM50439277,MFCD26395344,ZINC96283078,AKOS030211015,CS-3256,CS3256,NCGC00390624
-01,NCGC0039062401,HY-15799,HY15799,QC-11694,QC11694,"AZD1283, >=98 (HPLC)",Q27074703,AZJ,T3536}

> <pdid>
PD049776

> <targets>
{P2Y12,P2Y Receptor}

> <classes>
{Neuroscience,GPCR/G Protein}

> <pubchem_cids>
{23649325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20348

> <plate>
PLATE 012

> <well>
O12

> <supplier_cmpd_name>
Glycitein

> <ctcr_id>
13029

> <supplier_cmpd_id>
T6S0325

> <smiles>
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor release inhibitor"}

> <synonyms>
{Glycitein,40957-83-3,40957833,"7,4'-Dihydroxy-6-methoxyisoflavone","7,4'Dihydroxy6methoxyisoflavone","4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-","4H1Benzopyran4one, 7hydroxy3(4h
ydroxyphenyl)6methoxy",7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one,7hydroxy3(4hydroxyphenyl)6methoxychromen4one,UNII-92M5F28TVF,UNII92M5F28TVF,7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-ben
zopy,7Hydroxy3(4hydroxyphenyl)6methoxy4H1benzopy,T6S0325}

> <pdid>
PD015502

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5317750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8055   -2.9887    0.0000 C   0  0
    9.1071   -3.7343    0.0000 C   0  0
   10.4036   -2.9798    0.0000 C   0  0
   10.3985   -1.4799    0.0000 C   0  0
    9.0969   -0.7343    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 N   0  0
    2.5912    1.5016    0.0000 C   0  0
    1.2898    2.2475    0.0000 N   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20349

> <plate>
PLATE 012

> <well>
O13

> <supplier_cmpd_name>
A-804598

> <ctcr_id>
13030

> <supplier_cmpd_id>
T3639

> <smiles>
C[C@@H](c1ccccc1)N=C(NC#N)Nc1cccc2c1cccn2

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80459,1125758-85-1,1125758851,A-804598,A804598,"A 804598",CHEMBL1628690,N-cyano-N''-((1s)-1-phenylethyl)-N'-5-quinolinyl-guanidine,NcyanoN''((1s)1phenylethyl)N'5quinolinylguanidine,1-cyano-2-((1S)-1-
phenylethyl)-3-quinolin-5-ylguanidine,1cyano2((1S)1phenylethyl)3quinolin5ylguanidine,CHEMBL574539,GTPL4121,AOB1737,HMS3886P12,BCP19303,EX-A1153,EXA1153,BDBM50237707,BDBM,T3639}

> <pdid>
PD003331

> <targets>
{P2X7,P2X Receptor}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{53325874}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    5.2111   -5.9837    0.0000 O   0  0
    6.5072   -5.2269    0.0000 C   0  0
    7.8115   -5.9678    0.0000 C   0  0
    9.1053   -5.2089    0.0000 C   0  0
    9.0949   -3.7089    0.0000 C   0  0
    7.7907   -2.9679    0.0000 C   0  0
    6.4969   -3.7269    0.0000 C   0  0
    7.7773   -1.4671    0.0000 C   0  0
    6.4713   -0.7276    0.0000 C   0  0
    6.4556    0.7724    0.0000 C   0  0
    7.7468    1.5358    0.0000 C   0  0
    7.7312    3.0357    0.0000 C   0  0
    6.4245    3.7722    0.0000 C   0  0
    5.1333    3.0088    0.0000 C   0  0
    5.1489    1.5088    0.0000 C   0  0
    3.8577    0.7454    0.0000 C   0  0
    3.8733   -0.7545    0.0000 C   0  0
    5.1800   -1.4910    0.0000 N   0  0
    5.1955   -2.9909    0.0000 C   0  0
    6.4058    5.2729    0.0000 O   0  0
    5.0980    6.0075    0.0000 C   0  0
    9.0247    3.7969    0.0000 O   0  0
   10.3304    3.0586    0.0000 C   0  0
    7.8219   -7.4678    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 21 42  1  0
  8 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20350

> <plate>
PLATE 012

> <well>
O14

> <supplier_cmpd_name>
Dauricine

> <ctcr_id>
13031

> <supplier_cmpd_id>
T6S0119

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dauricine,524-17-4,524174,NSC36413,"Menispermum dauricum DC Extract",CHEMBL1995008,DTXSID90966808,BCP30798,NSC-36413,AKOS015897174,LS-15406,LS15406,NCI60_003351,NCI60003351,NCI60-003351,"NCI60 003351
",DB-050102,DB050102,T6S0119}

> <pdid>
PD087860

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{235244}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
   10.3023   -0.3793    0.0000 O   0  0
   10.3023   -1.8793    0.0000 S   0  0
    9.0030   -2.6289    0.0000 O   0  0
   11.6016   -2.6289    0.0000 O   0  0
   10.3023   -3.3793    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20351

> <plate>
PLATE 012

> <well>
O15

> <supplier_cmpd_name>
(S)-(+)-Clopidogrel hydrogen sulfate

> <ctcr_id>
16077

> <supplier_cmpd_id>
T0182L

> <smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-(+)-Clopidogrel bisulfate","(S)-(+)-Clopidogrel hydrogen sulfate",HY-17459,"Clopidogrel (hydrogen sulfate)","Clopidogrel (hydrogen sulfate)"}

> <pdid>

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20352

> <plate>
PLATE 012

> <well>
O16

> <supplier_cmpd_name>
Sipeimine

> <ctcr_id>
13032

> <supplier_cmpd_id>
T6S0109

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,20-Dihydroxycevan-6-one","3,20Dihydroxycevan6one",Kashmirine,18059-10-4,18059104,"Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-","Cevan6one, 3,20dihydroxy, (3beta,5alpha)","3,20-Dihydroxycevan-6-o
ne #","3,20Dihydroxycevan6one #",BBL033917,NSC282170,STL372912,AKOS025247998,NSC-282170,LS-15209,LS15209,DB-044399,DB044399,DB-053997,DB053997,T6S0105,T6S0109,Peiminine,Sipeimine}

> <pdid>
PD012037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
   10.3023   -0.3793    0.0000 O   0  0
   10.3023   -1.8793    0.0000 S   0  0
   10.3023   -3.3793    0.0000 O   0  0
    9.0030   -2.6289    0.0000 O   0  0
   11.6016   -2.6289    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20353

> <plate>
PLATE 012

> <well>
O17

> <supplier_cmpd_name>
(±) Clopidogrel hydrogen sulfate

> <ctcr_id>
1368

> <supplier_cmpd_id>
T0182L2

> <smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Clopidogrel bisulfate",120202-66-6,120202666,"Clopidogrel hydrogen sulfate","CLOPIDOGREL SULFATE",Iscover,Plavix,135046-48-9,135046489,"Clopidogrel bisulphate","Clopidogrel hemisulfate","Clopidogrel
 sulphate","clopidogrel hydrogen sulphate","Clopidogrel (hydrogen sulf",T0182L,T0182L2,S1415,1503710,"(S)-(+)-Clopidogrel hydrogen sulfate","(±) Clopidogrel hydrogen sulfate",Clopidogrel}

> <pdid>

> <targets>
{"P2 Receptor"}

> <classes>
{"platelet aggregation inhibitor","Neuronal Signaling"}

> <pubchem_cids>
{115366,24883467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3947    1.7666    0.0000 C   0  0
    3.8651    1.4704    0.0000 O   0  0
    1.7758    3.1330    0.0000 O   0  0
    0.2851    2.9666    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212    2.3710    0.0000 C   0  0
   -0.7324    4.0698    0.0000 C   0  0
   -2.2130    4.0007    0.0000 C   0  0
   -2.7252    5.4105    0.0000 O   0  0
   -1.5426    6.3333    0.0000 C   0  0
   -0.2996    5.4938    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
  7 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20354

> <plate>
PLATE 012

> <well>
O18

> <supplier_cmpd_name>
Fraxinellone

> <ctcr_id>
13033

> <supplier_cmpd_id>
T6S0071

> <smiles>
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

> <pd_targets>
{GAA,TSHR,FTL,RORC}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Peptide receptor (family A GPCR)","Nuclear hormone recepto
r subfamily 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Nuclear hormone receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Vesicle-mediated transport","Gene expression (Transcription)","Diseases of metabolism","Infectious disease","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of carbohydrate
 metabolism","Leishmania infection","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Glycogen storage diseases","Leishmania parasite growth and survival","Golgi Associated Vesicl
e Biogenesis","Transcriptional regulation by RUNX3","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and C
ell Migration","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one","3Furan3yl3a,7dimethyl3a,4,5,6tetrahydro3Hisobenzofuran1one",Oprea1_476258,Oprea1476258,Oprea1-476258,"Oprea1 476258",MLS000071
950,CHEMBL1595442,HMS2303P10,AKOS000635151,SMR000009046,DB-050216,DB050216,FT-0686613,FT0686613,SR-01000315748,SR01000315748,SR-01000315748-1,SR010003157481,3-(3-furyl)-3a,3(3furyl)3a,4,5,6-tetrahydro
-3a,6tetrahydro3a,7-,7,T6S0071,Fraxinellone}

> <pdid>
PD086885

> <targets>
{Others,HIF/HIF Prolyl-Hydroxylase,PD-1/PD-L1,STAT}

> <classes>
{Others,Immunology/Inflammation,JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
{500095}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    0.0000 O   0  0
    2.5497   -4.4224    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1983    1.4943    0.0000 O   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -4.6429   -1.9648    0.0000 C   0  0
   -3.1429   -1.9600    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   -3.9073    5.2455    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -0.0032    3.0075    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20355

> <plate>
PLATE 012

> <well>
O19

> <supplier_cmpd_name>
Prasugrel

> <ctcr_id>
4087

> <supplier_cmpd_id>
T0230

> <smiles>
CC(=O)Oc1sc2CCN(Cc2c1)C(C(=O)C3CC3)c4ccccc4F

> <pd_targets>
{P2RY12}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{Prasugrel,150322-43-3,150322433,Effient,Efient,CS-747,CS747,"Prasugrel (Effient)",LY640315,LY-640315,"CS 747","Pcr 4099",CHEBI:87723,"Prasugrel, 98",Prasita,SMR002533665,1189919-49-0,1189919490,"Pras
ugrel (INN:BAN)",NCGC00188690-01,NCGC0018869001,NCGC00188690-02,NCGC0018869002,"HSDB 7995",Prasugrel/Ef,T0230,S1258}

> <pdid>
PD001686

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6918456}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20356

> <plate>
PLATE 012

> <well>
O20

> <supplier_cmpd_name>
Deoxyshikonin

> <ctcr_id>
13034

> <supplier_cmpd_id>
T5S2347

> <smiles>
CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deoxyshikonin,43043-74-9,43043749,"Arnebin 7","5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione","5,8dihydroxy2(4methylpent3enyl)naphthalene1,4dione","1,4-Naphthalenedione, 5,8-dihydroxy-2-
(4-methyl-3-pentenyl)-","1,4Naphthalenedione, 5,8dihydroxy2(4methyl3pentenyl)","NSC 179184",ARNEBIN-7,ARNEBIN7,SCHEMBL2873443,DTXSID80195660,BCP34278,HY-N2187,HYN2187,ZINC17300,T5S2347}

> <pdid>
PD087608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{98914}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5930   -4.5039    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 N   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -9.0818   -9.7710    0.0000 S   0  0
   -7.7793  -12.0196    0.0000 N   0  0
   -9.0775  -12.7727    0.0000 C   0  0
   -9.0776  -14.2727    0.0000 C   0  0
  -10.3766  -15.0227    0.0000 C   0  0
  -11.6757  -14.2728    0.0000 C   0  0
  -11.6757  -12.7728    0.0000 C   0  0
  -10.3767  -12.0227    0.0000 C   0  0
  -12.9740  -12.0197    0.0000 N   0  0
  -12.9719  -10.5189    0.0000 C   0  0
  -12.9698   -9.0189    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  2  0
 28 29  2  0
  8 30  2  0
 30  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20357

> <plate>
PLATE 012

> <well>
O21

> <supplier_cmpd_name>
MRS 2578

> <ctcr_id>
5483

> <supplier_cmpd_id>
T6172

> <smiles>
S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(c2)N=C=S)c1

> <pd_targets>
{MAPT,KMT2A,MEN1,CYP3A4,ALDH1A1,P2RY6,ALOX15}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Bromodomain,"Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Purine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","CYP3 family","P2Y receptors",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynap
tic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Activation of NMDA receptors and postsynaptic eve
nts","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of maresins",
"Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","P2Y receptors","Biosynthesis of DPAn-3-derived pro
tectins and resolvins"}

> <broad_targets>
{P2RY6}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"MRS 2578",711019-86-2,711019862,MRS-2578,MRS2578,"1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)","1,1'(butane1,4diyl)bis(3(3isothiocyanatophenyl)thiourea)","1,4-Di(3-(3-isothiocyanat
ophenyl)thioureido)butane","1,4Di(3(3isothiocyanatophenyl)thioureido)butane",CHEMBL1321988,C20H20N6S4,GTPL1753,SCHEMBL17644288,DTXSID90582027,BCPP000156,HMS3651B19,HMS37,T6172,S2855}

> <pdid>
PD010547

> <targets>
{P2 Receptor,Apoptosis,P2Y Receptor}

> <classes>
{Neuronal Signaling,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{16078986}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1993    3.0008    0.0000 O   0  0
   -6.5001    3.7494    0.0000 C   0  0
   -6.5054    5.2494    0.0000 C   0  0
   -7.8070    5.9949    0.0000 C   0  0
   -9.1034    5.2404    0.0000 C   0  0
   -9.0982    3.7404    0.0000 C   0  0
   -7.7966    2.9949    0.0000 O   0  0
  -10.3938    2.9828    0.0000 C   0  0
  -10.3865    1.4828    0.0000 O   0  0
  -10.4050    5.9859    0.0000 O   0  0
   -7.8122    7.4949    0.0000 O   0  0
   -5.2089    6.0039    0.0000 O   0  0
   -5.1962   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 11 30  1  0
  5 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20358

> <plate>
PLATE 012

> <well>
O22

> <supplier_cmpd_name>
Swertianolin

> <ctcr_id>
13035

> <supplier_cmpd_id>
T5S2254

> <smiles>
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Swertianolin,HMS3351E01,FT-0775555,FT0775555,T5S2254}

> <pdid>
PD071329

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5858086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  4 31  1  0
  4 32  1  0
  3 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20359

> <plate>
PLATE 012

> <well>
P3

> <supplier_cmpd_name>
(20R)-Protopanaxdiol

> <ctcr_id>
11423

> <supplier_cmpd_id>
T3S1513

> <smiles>
C1C[C@@H](C([C@@H]2CC[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)(C)C)O

> <pd_targets>
{PTPN1,SOAT1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Generic Transcription Pathway","Plasma lip
oprotein clearance","Transcriptional Regulation by MECP2","LDL clearance","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{20S)PROTOPANAXADIO,(20S)-Protopanaxadiol,(20S)Protopanaxadiol,20-Epiprotopanaxadiol,20Epiprotopanaxadiol,30636-90-9,30636909,20(S)-protopanaxadiol,20(S)protopanaxadiol,Protopanaxadiol,20(S)-APPD,20(S
)APPD,UNII-MR8AEF5T1N,UNIIMR8AEF5T1N,MR8AEF5T1N,CHEMBL375563,CHEBI:75950,"dammar-24-ene-3beta,12beta,20-triol","dammar24ene3beta,12beta,20triol",(20S)-Protopanaxdiol,(20S)Protopanaxdiol,Dammar-24-ene-
3,Dammar24ene3,1,T2799,T3S1513,(20R)-Protopanaxdiol}

> <pdid>
PD011940

> <targets>
{Apoptosis inducer,Apoptosis,P-glycoprotein,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11213350}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 N   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -9.1181    8.2166    0.0000 C   0  0
   -0.0136    6.0070    0.0000 O   0  0
   -0.0210    7.5078    0.0000 C   0  0
    1.2745    8.2655    0.0000 C   0  0
    1.2693    9.7655    0.0000 C   0  0
    2.5657   10.5201    0.0000 C   0  0
    3.8674    9.7746    0.0000 C   0  0
    3.8727    8.2747    0.0000 C   0  0
    2.5763    7.5201    0.0000 C   0  0
    5.1937   -3.0093    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  1 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20360

> <plate>
PLATE 012

> <well>
P4

> <supplier_cmpd_name>
HSP70-IN-1

> <ctcr_id>
13037

> <supplier_cmpd_id>
T3487

> <smiles>
C(=O)(CNc1cc(ccc1)Sc1c(nc(nc1)N1CCN(CC1)C)OCc1ccccc1)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HSP70IN1,T3487,HSP70-IN-1}

> <pdid>
PD099133

> <targets>
{Kasumi-1}

> <classes>
{Others}

> <pubchem_cids>
{132399074}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 C   0  0
   -3.2060    2.6121    0.0000 C   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -5.1011   -0.0382    0.0000 O   0  0
   -2.7117   -1.2364    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0003   -3.0060    0.0000 C   0  0
   -1.2992   -3.7562    0.0000 C   0  0
   -2.5984   -3.0064    0.0000 C   0  0
   -2.5986   -1.5064    0.0000 C   0  0
   -3.8943   -2.3584    0.0000 O   0  0
   -3.3090   -4.3274    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 15  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20361

> <plate>
PLATE 012

> <well>
P5

> <supplier_cmpd_name>
Arteannuin B

> <ctcr_id>
13038

> <supplier_cmpd_id>
T3S1447

> <smiles>
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C

> <pd_targets>
{MITF}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{50906-56-4,50906564,BCP27596,BBL034032,STL372890,MCULE-3568270570,MCULE3568270570,LS-14420,LS14420,"4,5-Epoxy-11(13)-cadinen-12,6-olide","4,5Epoxy11(13)cadinen12,6olide",SR-01000314294,SR01000314294,
SR-01000314294-1,SR010003142941,T3S1447,"Arteannuin B"}

> <pdid>
PD087623

> <targets>
{Others,Ferroptosis,SARS-CoV}

> <classes>
{Others,Anti-infection,Apoptosis}

> <pubchem_cids>
{536300}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
  8 22  1  0
  7 23  1  0
 23 24  1  0
  2 25  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20363

> <plate>
PLATE 012

> <well>
P7

> <supplier_cmpd_name>
Magnoflorine

> <ctcr_id>
13040

> <supplier_cmpd_id>
T3S1319

> <smiles>
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Magnoflorine (iodide)","(+)Magnoflorine (iodide)","Magnoflorine (iodide);alpha-Magnoflorine (iodide);Thalictrine (iodide)","Magnoflorine (iodide);alphaMagnoflorine (iodide);Thalictrine (iodide)"
,SCHEMBL563393,BCP30817,STL581374,MCULE-4808865683,MCULE4808865683,FT-0689321,FT0689321,"(+)-Magnoflorine; (c) paragraph sign-Magnoflorine;Escholine;Thalictrin","(+)Magnoflorine; (c) paragraph signMag
noflorine;Escholine;Thalictrin",T3S1319,Magnoflorine}

> <pdid>
PD087619

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20364

> <plate>
PLATE 012

> <well>
P8

> <supplier_cmpd_name>
Fudosteine

> <ctcr_id>
11192

> <supplier_cmpd_id>
T1481

> <smiles>
C(=O)([C@@H](N)CSCCCO)O

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{Fudosteine,13189-98-5,13189985,S-(3-Hydroxypropyl)-L-cysteine,S(3Hydroxypropyl)Lcysteine,Cleanal,"L-Cysteine, S-(3-hydroxypropyl)-","LCysteine, S(3hydroxypropyl)",S-(3-Hydroxypropyl)cysteine,S(3Hydro
xypropyl)cysteine,UNII-UR9VPI71PT,UNIIUR9VPI71PT,UR9VPI71PT,NCGC00164556-01,NCGC0016455601,DSSTox_CID_26440,DSSToxCID26440,DSSTox-CID-26440,"DSSTox CID 26440",DSSTox_RID_81616,DSSToxRID81616,DSSTox-RI
D-81616,"DSSTox RID 81616",DSSTox_GSID_46440,DSSToxGSID46440,DSSTox-GSID-46440,"DSSTox GSID 46440",(R)-2-Amino-3-((3-hydrox,(R)2Amino3((3hydrox,T1481}

> <pdid>
PD012184

> <targets>
{"MUC5AC mucin"}

> <classes>
{Others}

> <pubchem_cids>
{134669}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 58  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5861    3.7323    0.0000 C   0  0
  -17.5696    3.4187    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0264   -1.7490    0.0000 O   0  0
   -9.2864   -3.5367    0.0000 O   0  0
   -9.8941   -4.9090    0.0000 C   0  0
   -9.0124   -6.1226    0.0000 C   0  0
   -9.6225   -7.4929    0.0000 C   0  0
  -11.1143   -7.6498    0.0000 C   0  0
  -11.9960   -6.4363    0.0000 C   0  0
  -11.3859   -5.0659    0.0000 O   0  0
  -13.4877   -6.5931    0.0000 C   0  0
  -11.7243   -9.0201    0.0000 O   0  0
   -8.7408   -8.7064    0.0000 O   0  0
   -7.5206   -5.9658    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 29 33  1  0
 28 34  1  0
 27 35  1  0
 21 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
 38 46  1  0
 20 47  1  0
 12 48  1  0
  6 49  1  0
  5 50  1  0
 50 51  1  0
 51  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20365

> <plate>
PLATE 012

> <well>
P9

> <supplier_cmpd_name>
Liriopesides B

> <ctcr_id>
13041

> <supplier_cmpd_id>
T3S1265

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Liriopesides B",87425-34-1,87425341,FT-0775875,FT0775875,T3S1265}

> <pdid>
PD087617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14682457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -7.7904   -3.0100    0.0000 O   0  0
   -7.7935   -1.5092    0.0000 C   0  0
   -6.4945   -0.7590    0.0000 O   0  0
   -6.4946    0.7410    0.0000 C   0  0
   -5.1956    1.4910    0.0000 C   0  0
   -7.7936    1.4909    0.0000 C   0  0
   -7.7937    2.9909    0.0000 O   0  0
   -9.0926    0.7409    0.0000 C   0  0
  -10.3917    1.4908    0.0000 O   0  0
   -9.0926   -0.7591    0.0000 C   0  0
  -10.3916   -1.5091    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 31  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20366

> <plate>
PLATE 012

> <well>
P10

> <supplier_cmpd_name>
Neohesperidin

> <ctcr_id>
234

> <supplier_cmpd_id>
T2737

> <smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Neohesperidin,13241-33-3,13241333,"13241 33 3","Hesperetin 7-neohesperidoside","Hesperetin 7neohesperidoside","Hesperetin 7 neohesperidoside","Hesperetin 7-O-neohesperidoside","Hesperetin 7Oneohesper
idoside","Hesperetin 7 O neohesperidoside",N,T2737,NSC31048,"NSC 31048",NEOHESPERIDIN}

> <pdid>
PD045478

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{232990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.2752   -7.3968    0.0000 C   0  0
    3.9886   -6.0773    0.0000 O   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -3.3334    7.3402    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
    5.4144   -3.4308    0.0000 O   0  0
    6.1240   -2.1092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20367

> <plate>
PLATE 012

> <well>
P11

> <supplier_cmpd_name>
Phillygenin

> <ctcr_id>
13042

> <supplier_cmpd_id>
T3S1089

> <smiles>
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHILLYGENIN,"Phillygenol; Epipinoresinol methyl ether; (+)-Phillygenin","Phillygenol; Epipinoresinol methyl ether; (+)Phillygenin",SCHEMBL10823679,BCP29777,FT-0775688,FT0775688,T3S1089,Phillygenin}

> <pdid>
PD052362

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4166098}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 62  0  0  1  0            999 V2000
   -1.3048   -9.7580    0.0000 C   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
    1.2951   -5.2556    0.0000 C   0  0  2  0  0  0
    2.1612   -5.7556    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
   25.7722   -3.0086    0.0000 Ca  0  2
   14.1809   -9.7580    0.0000 C   0  0
   14.1814   -8.2580    0.0000 C   0  0
   15.4809   -7.5072    0.0000 O   0  0
   15.4814   -6.0064    0.0000 C   0  0
   14.1823   -5.2564    0.0000 O   0  0
   16.7809   -5.2556    0.0000 C   0  0  2  0  0  0
   17.6469   -5.7556    0.0000 C   0  0
   16.7814   -3.7547    0.0000 C   0  0
   18.0809   -3.0039    0.0000 C   0  0  1  0  0  0
   18.0830   -1.5031    0.0000 C   0  0
   16.7848   -0.7500    0.0000 C   0  0
   16.7848    0.7500    0.0000 C   0  0
   15.4857    1.5000    0.0000 C   0  0
   14.1867    0.7500    0.0000 C   0  0
   14.1867   -0.7500    0.0000 C   0  0
   15.4858   -1.5000    0.0000 C   0  0
   12.8870    1.5004    0.0000 C   0  0
   12.8845    3.0004    0.0000 C   0  0
   11.5843    3.7484    0.0000 C   0  0
   10.2865    2.9963    0.0000 C   0  0
   10.2888    1.4963    0.0000 C   0  0
   11.5891    0.7484    0.0000 C   0  0
   19.3791   -3.7570    0.0000 N   0  0
   19.3769   -5.2578    0.0000 C   0  0
   18.5101   -5.7563    0.0000 O   0  0
   20.6752   -6.0109    0.0000 C   0  0
   20.6730   -7.5117    0.0000 C   0  0
   21.9712   -8.2648    0.0000 C   0  0
   21.9691   -9.7648    0.0000 O   0  0
   23.2716   -7.5171    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 37 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 40 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
M  CHG  3  30  -1  31   2  61  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20368

> <plate>
PLATE 012

> <well>
P12

> <supplier_cmpd_name>
AHU377 calcium salt

> <ctcr_id>
11827

> <supplier_cmpd_id>
T4200

> <smiles>
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-].[Ca+2].CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1369773-39-6,1369773396,"AHU-377 hemicalcium salt","AHU377 hemicalcium salt","Sacubitril hemicalcium salt","Sacubitril calcium","Sacubitril calcium salt",UNII-8F45HCQ47Q,UNII8F45HCQ47Q,8F45HCQ47Q,"13
69773-39-6 (hemi-calcium)","1369773396 (hemicalcium)","AHU-377 (heMicalciuM salt)","AHU377 (heMicalciuM salt)","AHU-377 calcium salt","AHU377 calcium salt",AKOS027,T4200}

> <pdid>

> <targets>
{Neprilysin}

> <classes>
{Others}

> <pubchem_cids>
{92045585}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    1.0144    0.1414    0.0000 O   0  0
    0.1610   -2.6951    0.0000 O   0  0
   -1.3169   -2.9514    0.0000 C   0  0
   -1.2037    2.8733    0.0000 O   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 14 26  1  0
 12 27  1  0
 11 28  1  0
 28 29  1  0
  8 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20369

> <plate>
PLATE 012

> <well>
P13

> <supplier_cmpd_name>
Delsoline

> <ctcr_id>
13043

> <supplier_cmpd_id>
T3S0629

> <smiles>
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Delsoline,Acomonine,509-18-2,509182,AKOS000635417,T3S0629}

> <pdid>
PD053357

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92118}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    9.0814   -9.7747    0.0000 C   0  0
   10.3778  -10.5292    0.0000 C   0  0
   10.3726  -12.0292    0.0000 C   0  0
    9.0710  -12.7747    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 N   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
   11.6691  -12.7837    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 10 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 24 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20370

> <plate>
PLATE 012

> <well>
P14

> <supplier_cmpd_name>
LYS01

> <ctcr_id>
13044

> <supplier_cmpd_id>
T3436

> <smiles>
CN(CCNc1c2ccc(cc2ncc1)Cl)CCNc1c2ccc(cc2ncc1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YS0,1391426-22-4,1391426224,Lys01,"LYS01 free base","1391426-22-4 (free base)","1391426224 (free base)",CHEMBL4282488,SCHEMBL15483264,GTPL10320,"LYS-01; LYS 01","LYS01; LYS 01",BCP18908,EX-A1202,EXA1
202,MFCD28127224,AKOS027447180,"compound 3a (PMID: 30344903)",A16358,N,N'-(Methyliminobisethylene)bis(7-chloroqui,N'(Methyliminobisethylene)bis(7chloroqui}

> <pdid>
PD065346

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70673567}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
   -4.9448   -1.3978    0.0000 C   0  0
   -3.7973   -0.4318    0.0000 C   0  0
   -2.3900   -0.9400    0.0000 N   0  0
   -2.3800   -3.8900    0.0000 C   0  0
   -1.8400   -2.3800    0.0000 C   0  0
   -3.1200   -1.6400    0.0000 C   0  0
   -3.1200   -0.1700    0.0000 C   0  0
   -1.8400    0.5600    0.0000 C   0  0
   -0.5600   -0.1700    0.0000 C   0  0
   -0.5600   -1.6400    0.0000 C   0  0
    0.7100   -2.3800    0.0000 C   0  0
    1.9800   -1.6400    0.0000 C   0  0
   -0.5600    1.3000    0.0000 C   0  0
    1.9800   -0.1700    0.0000 C   0  0
    0.7100    0.5600    0.0000 C   0  0
    0.7100    2.0400    0.0000 C   0  0
    1.9800    2.7700    0.0000 C   0  0
    2.5000    1.8400    0.0000 C   0  0
    2.4900    0.7700    0.0000 C   0  0
    3.2600    2.0400    0.0000 C   0  0
    4.5570    2.7934    0.0000 C   0  0
    3.2600    0.5600    0.0000 C   0  0
    4.5570   -0.1934    0.0000 O   0  0
   -0.5883    2.7912    0.0000 O   0  0
   -3.2482   -2.8966    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 16 24  1  0
  5 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20371

> <plate>
PLATE 012

> <well>
P15

> <supplier_cmpd_name>
Denudatine

> <ctcr_id>
12928

> <supplier_cmpd_id>
T3S0626

> <smiles>
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Denudatine,"Bullatine A",26166-37-0,26166370,FT-0697595,FT0697595,Q-100135,Q100135,T3S0626,T4S0536}

> <pdid>
PD071358

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4481785}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 57  0  0  0  0            999 V2000
    6.1241   -2.1092    0.0000 C   0  0
    5.4145   -3.4308    0.0000 O   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9938   -6.0740    0.0000 O   0  0
    5.4939   -6.0278    0.0000 C   0  0
    6.2863   -7.3014    0.0000 C   0  0
    7.7855   -7.2522    0.0000 C   0  0
    8.4924   -5.9292    0.0000 C   0  0
    7.7001   -4.6555    0.0000 C   0  0
    6.2009   -4.7048    0.0000 O   0  0
    8.4047   -3.3303    0.0000 C   0  0
    7.6106   -2.0578    0.0000 O   0  0
    9.9916   -5.8799    0.0000 O   0  0
    8.5778   -8.5258    0.0000 O   0  0
    5.5794   -8.6244    0.0000 O   0  0
    0.9889   -6.1624    0.0000 O   0  0
   -0.5105   -6.2044    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -4.3434    4.5120    0.0000 O   0  0
   -4.8462    3.0988    0.0000 C   0  0
   -3.3363    7.3388    0.0000 O   0  0
   -4.8124    7.0675    0.0000 C   0  0
   -5.7873    8.2076    0.0000 C   0  0
   -7.2620    7.9335    0.0000 C   0  0
   -7.7620    6.5192    0.0000 C   0  0
   -6.7872    5.3791    0.0000 C   0  0
   -5.3125    5.6533    0.0000 O   0  0
   -7.2845    3.9631    0.0000 C   0  0
   -6.3082    2.8244    0.0000 O   0  0
   -9.2367    6.2451    0.0000 O   0  0
   -8.2368    9.0736    0.0000 O   0  0
   -5.2874    9.6218    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
 11 20  1  0
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 23  1  0
 27 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
 42 49  1  0
 41 50  1  0
 33 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20373

> <plate>
PLATE 012

> <well>
P17

> <supplier_cmpd_name>
Syringaresinol-di-O-glucoside

> <ctcr_id>
13045

> <supplier_cmpd_id>
T3S0488

> <smiles>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YRINGARESINOL-DI-O-GLUCOSID,YRINGARESINOLDIOGLUCOSID,"Eleutheroside E",Liriodendrin,"Eleutheroside D",39432-56-9,39432569,Syringaresinol-di-O-glucoside,SyringaresinoldiOglucoside,"Syringaresinol digl
ucoside",79484-75-6,79484756,"Acanthoside D; Syringaresinol 4,4'-O-bis-beta-D-glucoside","Acanthoside D; Syringaresinol 4,4'ObisbetaDglucoside","Acanthoside D;Liriodendrin",HMS334}

> <pdid>
PD011964

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{226371}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 24 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 19 36  1  0
 13 37  1  1
 12 38  1  6
 11 39  1  1
  5 40  1  1
  4 41  1  1
  3 42  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20374

> <plate>
PLATE 012

> <well>
P18

> <supplier_cmpd_name>
Didymin

> <ctcr_id>
13046

> <supplier_cmpd_id>
T3787

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2C(=O)C[C@H](Oc2c1)c1ccc(cc1)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Didymin,14259-47-3,14259473,Isosakuranetin-7-O-rutinoside,Isosakuranetin7Orutinoside,UNII-02Q5OS3TU3,UNII02Q5OS3TU3,02Q5OS3TU3,Q63399321,Isosakuranetin-7-beta-rutinoside,Isosakuranetin7betarutinoside
,"EINECS 238-139-6","EINECS 2381396","Didymin, analytical standard",Iso-sakuranetin-7-putinoside,Isosakuranetin7putinoside,SCHEMBL497764,HY-N2068,HYN2068,6975AA,MFCD00151177,s9235,T3787}

> <pdid>
PD065073

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 O   0  0
    3.9051   -8.2502    0.0000 O   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -5.1821   -3.0099    0.0000 C   0  0
   -3.8794   -3.7535    0.0000 O   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -7.7988    1.4819    0.0000 O   0  0
   -5.2060    2.9909    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
  3 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20375

> <plate>
PLATE 012

> <well>
P19

> <supplier_cmpd_name>
Piceatannol 3'-O-glucoside

> <ctcr_id>
13047

> <supplier_cmpd_id>
T3S0401

> <smiles>
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ICEATANNOL 3'OGLUCOSID",94356-26-0,94356260,Quzhaqigan,BCP33548,FT-0775921,FT0775921,"Piceatannol 3'-O-glucoside;Piceatannol 3'-O-beta-D-glucopyranoside","Piceatannol 3'Oglucoside;Piceatannol 3'Obet
aDglucopyranoside",T3S0401,"Piceatannol 3'-O-glucoside"}

> <pdid>
PD087423

> <targets>
{Others,Arginase,NO Synthase}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{73157324}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    5.1993    2.9963    0.0000 N   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 S   0  0
    2.6012    3.0004    0.0000 N   0  0
    1.3011    3.7503    0.0000 C   0  0
    1.2995    5.2511    0.0000 C   0  0
    0.0001    6.0006    0.0000 O   0  0
    2.5980    6.0021    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20376

> <plate>
PLATE 012

> <well>
P20

> <supplier_cmpd_name>
PF-06282999

> <ctcr_id>
13048

> <supplier_cmpd_id>
T4090

> <smiles>
COc1c(cc(cc1)Cl)c1cc(=O)[nH]c(=S)n1CC(=O)N

> <pd_targets>
{MPO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Immune System","Innate Immune System","ROS and RNS production in phagocytes","Events associated with phagocytolytic activity of PMN cells"}

> <broad_targets>
{}

> <broad_moa>
{"myeloperoxidase inhibitor"}

> <synonyms>
{F0628299,PF-06282999,PF06282999,1435467-37-0,1435467370,UNII-YO3O4Q2NC8,UNIIYO3O4Q2NC8,YO3O4Q2NC8,CHEMBL3633460,SCHEMBL14936135,GTPL10053,BCP20203,EX-A2535,EXA2535,BDBM50133595,s6648,ZINC205775084,"c
ompound 8 (PMID: 26509551)",CS-6095,CS6095,DB11683,BS-15745,BS15745,HY-19321,HY19321,J3.552.697H,Q27294622,T4090}

> <pdid>
PD059025

> <targets>
{Myeloperoxidase,Glutathione Peroxidase}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71571306}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 69  0  0  1  0            999 V2000
   -0.1900   -3.5700    0.0000 C   0  0
    0.9600   -4.5700    0.0000 C   0  0  2  0  0  0
    0.6900   -6.0800    0.0000 C   0  0  2  0  0  0
    1.8600   -7.0800    0.0000 C   0  0  1  0  0  0
    3.3100   -6.5500    0.0000 C   0  0  2  0  0  0
    3.5900   -5.0400    0.0000 C   0  0  1  0  0  0
    2.4100   -4.0500    0.0000 O   0  0
    5.0035   -4.5370    0.0000 O   0  0
    6.1468   -5.5093    0.0000 C   0  0
    7.5608   -5.0086    0.0000 C   0  0
    8.7015   -5.9826    0.0000 C   0  0
    8.4283   -7.4575    0.0000 C   0  0
    7.0144   -7.9584    0.0000 C   0  0
    5.8737   -6.9843    0.0000 C   0  0
    6.7412   -9.4333    0.0000 O   0  0
    9.5676   -8.4345    0.0000 C   0  0
   10.9824   -7.9361    0.0000 O   0  0
    9.2922   -9.9098    0.0000 C   0  0
   10.4315  -10.8868    0.0000 C   0  0
   10.1560  -12.3621    0.0000 C   0  0
   11.2933  -13.3402    0.0000 C   0  0
   11.0150  -14.8141    0.0000 C   0  0
    9.5994  -15.3101    0.0000 C   0  0
    8.4621  -14.3321    0.0000 C   0  0
    8.7404  -12.8581    0.0000 C   0  0
   10.1154   -5.4818    0.0000 O   0  0
    4.4555   -7.5185    0.0000 O   0  0
    1.5895   -8.5557    0.0000 O   0  0
    0.1761   -9.0604    0.0000 C   0  0
   -0.9667   -8.0888    0.0000 O   0  0
   -0.0945  -10.5366    0.0000 C   0  0
   -1.5064  -11.0431    0.0000 C   0  0
   -1.7739  -12.5191    0.0000 C   0  0
   -0.6293  -13.4886    0.0000 C   0  0
    0.7826  -12.9823    0.0000 C   0  0
    1.0500  -11.5063    0.0000 C   0  0
    1.9271  -13.9519    0.0000 O   0  0
   -0.8968  -14.9646    0.0000 O   0  0
   -3.1858  -13.0254    0.0000 O   0  0
   -0.8800   -6.1400    0.0000 O   0  0
   -1.9600   -7.2200    0.0000 C   0  0
   -1.5536   -8.6639    0.0000 O   0  0
   -3.3700   -6.8800    0.0000 C   0  0
   -2.9600   -8.3600    0.0000 C   0  0
   -4.0100   -9.4700    0.0000 C   0  0
   -5.5000   -9.1000    0.0000 C   0  0
   -5.9300   -7.6200    0.0000 C   0  0
   -4.8700   -6.5200    0.0000 C   0  0
   -5.2900   -5.0500    0.0000 C   0  0
   -6.7900   -4.6900    0.0000 C   0  0
   -7.2200   -3.2000    0.0000 C   0  0
   -6.1500   -2.0900    0.0000 C   0  0
   -4.6700   -2.4600    0.0000 C   0  0
   -4.2300   -3.9400    0.0000 C   0  0
   -2.7500   -4.3000    0.0000 C   0  0
   -2.3350   -5.7415    0.0000 O   0  0
   -1.6800   -3.2000    0.0000 O   0  0
   -6.5636   -0.6482    0.0000 O   0  0
   -8.6759   -2.8390    0.0000 O   0  0
   -7.8263   -5.7745    0.0000 O   0  0
   -7.3863   -7.2604    0.0000 O   0  0
   -6.5396  -10.1813    0.0000 O   0  0
   -3.5884  -10.9095    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 11 26  1  0
  5 27  1  6
  4 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 35 37  1  0
 34 38  1  0
 33 39  1  0
  3 40  1  6
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 43  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 49  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  1  1  0
 52 58  1  0
 51 59  1  0
 50 60  1  0
 47 61  1  0
 46 62  1  0
 45 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20377

> <plate>
PLATE 012

> <well>
P21

> <supplier_cmpd_name>
Thonningianin A

> <ctcr_id>
13049

> <supplier_cmpd_id>
T3S0218

> <smiles>
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"thonningianin A",CHEBI:66227,271579-11-4,271579114,CHEMBL510229,HY-N4084,HYN4084,BDBM50459497,ZINC96085540,AKOS032946059,CS-0032081,CS0032081,Q27134767,T3S0218,"Thonningianin A"}

> <pdid>
PD087421

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10328286}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -7.8012   -2.9861    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
  -10.3999   -5.9865    0.0000 N   0  0
  -11.7002   -5.2386    0.0000 C   0  0
  -12.9980   -5.9907    0.0000 C   0  0
  -12.9956   -7.4907    0.0000 N   0  0
  -11.6954   -8.2386    0.0000 C   0  0
  -10.3976   -7.4865    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 14 28  2  0
 28 29  1  0
 29 30  2  0
 30 12  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20378

> <plate>
PLATE 012

> <well>
P22

> <supplier_cmpd_name>
CTx0294885

> <ctcr_id>
13050

> <supplier_cmpd_id>
T2042

> <smiles>
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1439934-41-4,1439934414,ctx-0294885,ctx0294885,CTX0294885,SCHEMBL14976454,AOB6978,EX-A649,EXA649,BCP28558,MFCD28137930,AKOS026750324,ZINC149270694,CS-3608,CS3608,NCGC00390644-02,NCGC0039064402,AK2006
04,AS-74312,AS74312,DA-34959,DA34959,HY-15985,HY15985,B5843,FT-0700201,FT0700201,A14121,J-690176,J690176,5,6-Bis((E)-benzylideneamino)-2-,6Bis((E)benzylideneamino)2,T2042,CTx0294885}

> <pdid>
PD012478

> <targets>
{"Kinase capture reagent"}

> <classes>
{Others}

> <pubchem_cids>
{71558939}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.0960   -3.6352    0.0000 O   0  0
    4.0146   -4.6747    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0
    5.5261   -6.8792    0.0000 C   0  0
    5.5635   -8.3796    0.0000 C   0  0
    6.8794   -9.0997    0.0000 C   0  0
    6.9138  -10.5993    0.0000 C   0  0
    5.6323  -11.3789    0.0000 C   0  0
    4.3164  -10.6588    0.0000 C   0  0
    4.2820   -9.1592    0.0000 C   0  0
    2.8570   -6.8080    0.0000 C   0  0
    2.5840   -8.2829    0.0000 C   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.5536   -4.4230    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 24 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20379

> <plate>
PLATE 013

> <well>
A3

> <supplier_cmpd_name>
HUHS015

> <ctcr_id>
13051

> <supplier_cmpd_id>
T3160

> <smiles>
Oc1c(Cc2ccccc2)c(C)nn1c1nc2cc(C)ccc2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HUHS015,1453097-13-6,1453097136,HUHS-015,4-benzyl-3-methyl-1-(5-methyl-1H-benzo(d)imidazol-2-yl)-1H-pyrazol-5-ol.,4benzyl3methyl1(5methyl1Hbenzo(d)imidazol2yl)1Hpyrazol5ol.,4-benzyl-3-methyl-1-(6-met
hyl-1H-benzo(d)imidazol-2-yl)-1H-pyrazol-5-ol,4benzyl3methyl1(6methyl1Hbenzo(d)imidazol2yl)1Hpyrazol5ol,CHEMBL3115002,CHEMBL3145419,SCHEMBL15246700,"HUHS-015;HUHS 015","HUHS015;HUHS 015",AMY39875,T316
0}

> <pdid>
PD056454

> <targets>
{"PCA-1/ALKBH3 inhibitor"}

> <classes>
{Others}

> <pubchem_cids>
{71696702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20380

> <plate>
PLATE 013

> <well>
A4

> <supplier_cmpd_name>
MN-64

> <ctcr_id>
11599

> <supplier_cmpd_id>
T3168

> <smiles>
CC(C)c1ccc(cc1)c1cc(=O)c2ccccc2o1

> <pd_targets>
{PARP2,PARP1,TNKS2,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair",Disease,"Signal Transduction","Base Excision Repair","Infectious disease","Intracellular signaling by second messengers","Resolution of Abasic Sites (AP sites)","Influenza Infection","PI
P3 activates AKT signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","PTEN Regulation","POLB-Dependent Long Pa
tch Base Excision Repair","vRNA Synthesis","Regulation of PTEN stability and activity"}

> <broad_targets>
{TNKS}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{N6,mn-64,mn64,92831-11-3,92831113,"MN 64",4'-Isopropylflavone,4'Isopropylflavone,2-(4-Isopropylpheny)-4H-chroMen-4-one,2(4Isopropylpheny)4HchroMen4one,2-(4-propan-2-ylphenyl)chromen-4-one,2(4propan2y
lphenyl)chromen4one,CHEMBL2431867,2-(4-(1-Methylethyl)phenyl)-4H-1-benzopyran-4-one,2(4(1Methylethyl)phenyl)4H1benzopyran4one,2-(4-(propan-2-yl)phenyl)-4H-chromen-4-one,2(4(propan2yl)phenyl)4Hchromen4
one,Bio2B2,4bs4,2-(4-isopr,2(4isopr,T3168,MN-64}

> <pdid>
PD012261

> <targets>
{Tankyrase}

> <classes>
{Others}

> <pubchem_cids>
{2802462}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 68  0  0  1  0            999 V2000
   24.4700   -3.5054    0.0000 Ca  0  2
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    4.0196    1.4570    0.0000 C   0  0
    3.2676    2.7548    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
   20.6733   -5.2632    0.0000 O   0  0
   19.3730   -6.0109    0.0000 C   0  0  2  0  0  0
   18.0748   -5.2578    0.0000 C   0  0
   18.0769   -3.7570    0.0000 C   0  0  2  0  0  0
   19.3773   -3.0093    0.0000 O   0  0
   16.7787   -3.0039    0.0000 C   0  0
   16.7808   -1.5031    0.0000 C   0  0
   15.4826   -0.7500    0.0000 C   0  0
   15.4826    0.7500    0.0000 C   0  0
   14.1836    1.5000    0.0000 N   0  0
   12.8845    0.7500    0.0000 C   0  0
   11.5855    1.5000    0.0000 C   0  0
   10.2865    0.7500    0.0000 C   0  0
   10.2865   -0.7500    0.0000 C   0  0
   11.5855   -1.5000    0.0000 C   0  0
   12.8845   -0.7500    0.0000 C   0  0
   14.1836   -1.5000    0.0000 C   0  0
   14.1836   -3.0008    0.0000 C   0  0
   12.8857   -3.7529    0.0000 C   0  0
   12.8881   -5.2529    0.0000 C   0  0
   14.1884   -6.0009    0.0000 C   0  0
   14.1907   -7.5009    0.0000 F   0  0
   15.4862   -5.2488    0.0000 C   0  0
   15.4838   -3.7488    0.0000 C   0  0
   16.7823    1.5004    0.0000 C   0  0
   18.2032    1.4570    0.0000 C   0  0
   17.4512    2.7548    0.0000 C   0  0
   19.3709   -7.5117    0.0000 C   0  0
   20.6691   -8.2648    0.0000 C   0  0
   20.6669   -9.7648    0.0000 O   0  0
   21.9694   -7.5171    0.0000 O   0  5
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  1  0
 48 49  2  0
 49 40  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 50  1  0
 41 57  1  0
 57 58  1  0
 58 59  1  0
 59 57  1  0
 34 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  3   1   2  32  -1  63  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20381

> <plate>
PLATE 013

> <well>
A5

> <supplier_cmpd_name>
Pitavastatin calcium

> <ctcr_id>
7423

> <supplier_cmpd_id>
T2534

> <smiles>
[Ca+2].O[C@H](C[C@H](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-].O[C@H](C[C@H](O)C=Cc5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pitavastatin calcium (Livalo)",HMS3884M08,s1759,CCG-270551,CCG270551,SW222228-1,SW2222281,Q27166402,S1759,"Pitavastatin Calcium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{132803}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20382

> <plate>
PLATE 013

> <well>
A6

> <supplier_cmpd_name>
Piceol

> <ctcr_id>
13052

> <supplier_cmpd_id>
T3750

> <smiles>
CC(=O)C1=CC=C(C=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4'-Hydroxyacetophenone,4'Hydroxyacetophenone,99-93-4,99934,4-Hydroxyacetophenone,4Hydroxyacetophenone,1-(4-Hydroxyphenyl)ethanone,1(4Hydroxyphenyl)ethanone,P-HYDROXYACETOPHENONE,PHYDROXYACETOPHENONE,
4-Acetylphenol,4Acetylphenol,Piceol,"Ethanone, 1-(4-hydroxyphenyl)-","Ethanone, 1(4hydroxyphenyl)",p-Acetylphenol,pAcetylphenol,para-Hydroxyacetophenone,paraHydroxyacetophenone,p-Oxyacetophenone,pOxya
cetophenone,"Methyl p-hydroxyphenyl ketone","Methyl phydroxyphenyl ketone",T3750}

> <pdid>
PD065279

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20383

> <plate>
PLATE 013

> <well>
A7

> <supplier_cmpd_name>
Hydroxyquinoline

> <ctcr_id>
1344

> <supplier_cmpd_id>
T0404

> <smiles>
Oc1cccc2cccnc12

> <pd_targets>
{HSP90AA1,METAP2,RORC,ALD,BOTA,METAP1,COMT,LEF,LSS,TSHR,FFP,LMNA,ALOX12,ALDH1A1,KDM4E}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator",Protease,"Nuclear receptor",Transferase,Isomerase,"Family A G protein-couple
d receptor",Oxidoreductase,Eraser,"Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Lysine demethylase","Metallo protease MG clan","Nuclear hormone receptor
 subfamily 1 group F","Metallo protease MAE clan","Glycohormone receptor","Jumonji domain-containing","Metallo protease M24A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Metallo
 protease M27 family","Metallo protease M34 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Heat shock proteins","Peptidases and proteinases","Nuclear hormone receptors","Catecholamine turnover","Lanosterol biosynthesis pathway","G protein-coupled 
receptors","Eicosanoid turnover","Chromatin modifying enzymes","MG: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"1.14.11.- Histone demeth
ylases","M24: Methionyl aminopeptidase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System",Metabolism,Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Transmiss
ion across Chemical Synapses","Metabolism of lipids","Biological oxidations","Mitotic G2-G2/M phases","GPCR downstream signalling","Generic Transcription Pathway","Uptake and actions of bacterial toxi
ns","Neurotransmitter clearance","Metabolism of steroids","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","G2/M 
Transition","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Neurotoxicity of clostridium toxins","Dopamine clearance from the synaptic cleft","Uptake and function of anthrax tox
ins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Centro
some maturation","Visual phototransduction","RUNX3 Regulates Immune Response and Cell Migration","Toxicity of botulinum toxin type A (botA)","Enzymatic degradation of dopamine by COMT","Activation of 
gene expression by SREBF (SREBP)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Loss of proteins required for interphase microt
ubule organization from the centrosome","The phototransduction cascade","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived mar
esins","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototransduction cascade","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{METAP2}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{8-HYDROXYQUINOLINE,8HYDROXYQUINOLINE,quinolin-8-ol,quinolin8ol,8-quinolinol,8quinolinol,148-24-3,148243,Oxyquinoline,Oxine,Quinophenol,Oxychinolin,8-Quinol,8Quinol,8-Oxyquinoline,8Oxyquinoline,Phenop
yridine,8-Hydroxychinolin,8Hydroxychinolin,Bioquin,Oxybenzopyridine,Hydroxybenzopyridine,Oxin,1-Azanaphthalene-8-ol,1Azanaphthalene8ol,Tumex,8-Chinoli,8Chinoli,T0404,NSC285166,"NSC 285166",Hydroxyquin
oline}

> <pdid>
PD011920

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{1923}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8926    3.7566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  2  0
 13  4  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20384

> <plate>
PLATE 013

> <well>
A8

> <supplier_cmpd_name>
Ethopabate

> <ctcr_id>
11085

> <supplier_cmpd_id>
T0959

> <smiles>
CCOc1c(ccc(NC(=O)C)c1)C(=O)OC

> <pd_targets>
{NA,TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{ETHOPABATE,"Methyl 4-acetamido-2-ethoxybenzoate","Methyl 4acetamido2ethoxybenzoate",59-06-3,59063,"Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester","Benzoic acid, 4(acetylamino)2ethoxy, methyl 
ester",UNII-F4X3L6068O,UNIIF4X3L6068O,"Methyl 4-(acetylamino)-2-ethoxybenzoate","Methyl 4(acetylamino)2ethoxybenzoate",MFCD00075809,Ethopabat,F4X3L6068O,NCGC00160624-01,NCGC0016062401,DSSTox_CID_26264
,DSSToxCID26264,DSSTox-CID-26264,"DSSTox CID 26264",DSSTox,T0959,Ethopabate}

> <pdid>
PD000421

> <targets>
{"Folate metabolism"}

> <classes>
{Others}

> <pubchem_cids>
{6034}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 67 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0  2  0  0  0
    5.1876    6.0124    0.0000 C   0  0  2  0  0  0
    5.1824    7.5124    0.0000 C   0  0  1  0  0  0
    3.8807    8.2579    0.0000 C   0  0  2  0  0  0
    2.5843    7.5034    0.0000 C   0  0  1  0  0  0
    2.5895    6.0034    0.0000 O   0  0
    1.2835    8.2520    0.0000 O   0  0
    1.2804    9.7528    0.0000 C   0  0
    2.5782   10.5051    0.0000 O   0  0
   -0.0204   10.5014    0.0000 C   0  0
   -0.0256   12.0014    0.0000 C   0  0
   -1.3272   12.7470    0.0000 C   0  0
   -2.6237   11.9925    0.0000 C   0  0
   -2.6185   10.4925    0.0000 C   0  0
   -1.3169    9.7470    0.0000 C   0  0
   -3.9150    9.7380    0.0000 O   0  0
   -3.9253   12.7380    0.0000 O   0  0
   -1.3324   14.2470    0.0000 O   0  0
    3.8786    9.7588    0.0000 O   0  0
    5.1768   10.5118    0.0000 C   0  0
    6.4772    9.7641    0.0000 O   0  0
    5.1747   12.0126    0.0000 C   0  0
    6.4712   12.7672    0.0000 C   0  0
    6.4660   14.2672    0.0000 C   0  0
    5.1644   15.0127    0.0000 C   0  0
    3.8679   14.2583    0.0000 C   0  0
    3.8731   12.7583    0.0000 C   0  0
    2.5663   15.0038    0.0000 O   0  0
    5.1592   16.5127    0.0000 O   0  0
    7.7624   15.0217    0.0000 O   0  0
    6.4811    8.2647    0.0000 O   0  0
    7.7823    7.5169    0.0000 C   0  0
    7.7849    6.0169    0.0000 O   0  0
    9.0810    8.2692    0.0000 C   0  0
   10.3827    7.5237    0.0000 C   0  0
   11.6792    8.2782    0.0000 C   0  0
   11.6740    9.7782    0.0000 C   0  0
   10.3724   10.5237    0.0000 C   0  0
    9.0759    9.7692    0.0000 C   0  0
   10.3672   12.0237    0.0000 O   0  0
   12.9705   10.5326    0.0000 O   0  0
   12.9808    7.5327    0.0000 O   0  0
    6.4884    5.2639    0.0000 O   0  0
    6.4915    3.7631    0.0000 C   0  0
    5.1938    3.0108    0.0000 O   0  0
    7.7924    3.0145    0.0000 C   0  0
    7.7977    1.5145    0.0000 C   0  0
    9.0993    0.7690    0.0000 C   0  0
   10.3957    1.5236    0.0000 C   0  0
   10.3905    3.0236    0.0000 C   0  0
    9.0889    3.7690    0.0000 C   0  0
   11.6869    3.7781    0.0000 O   0  0
   11.6974    0.7781    0.0000 O   0  0
    9.1045   -0.7309    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 25 31  1  0
 17 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 16 44  1  1
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 15 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 63 65  1  0
 62 66  1  0
 61 67  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20385

> <plate>
PLATE 013

> <well>
A9

> <supplier_cmpd_name>
1,2,3,4,6-O-Pentagalloylglucose

> <ctcr_id>
11814

> <supplier_cmpd_id>
T3794

> <smiles>
c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{F10,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,ANTXR2,XDH,BACE1,AMY1A,F2,SQLE,NS3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,Kinase,Oxidoreductase,Hydrolase,"Serine protease","Protein Kinase","Aspartic protease","Serine protease PA clan","AGC protein kinase group","Aspartic protease A
A clan","Serine protease S1A subfamily","AGC protein kinase PKC family","Aspartic protease A1A subfamily","Serine protease S29 family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","PA: Serine (S) Peptidases","AA: Aspartic (A) Peptidases","S1: Chymotrypsin","A1: Pepsin"}

> <pathway_reactome>
{Disease,Metabolism,"Metabolism of proteins","Diseases of hemostasis","Infectious disease","Metabolism of nucleotides","Amyloid fiber formation","Metabolism of lipids","Defects of contact activation s
ystem (CAS) and kallikrein/kinin system (KKS)","Uptake and actions of bacterial toxins","Nucleobase catabolism","Metabolism of steroids","Defective factor IX causes hemophilia B","Uptake and function 
of anthrax toxins","Purine catabolism","Defective factor VIII causes hemophilia A","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective F9 variant does not activate FX","Defective F8 c
leavage by thrombin","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{14937-32-7,14937327,"1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose","1,2,3,4,6pentaOgalloylbetaDglucopyranose","1,2,3,4,6-Pentagalloylglucose","1,2,3,4,6Pentagalloylglucose","Pentagalloyl glucose","
1,2,3,4,6-Pgg","1,2,3,4,6Pgg","1,2,3,4,6-Penta-O-galloyl-beta-D-glucose","1,2,3,4,6PentaOgalloylbetaDglucose","1,2,3,4,6-o-Pentagalloylglucose","1,2,3,4,6oPentagalloylglucose",UNII-3UI3K8W93I,UNII3UI3
K8W93I,1,2,3,4,T3794,"1,2,3,4,6-O-Pentagalloylglucose"}

> <pdid>
PD011954

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65238}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 N   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    3.8933   -3.7570    0.0000 P   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    1.2704   -2.2385    0.0000 P   0  0
   -0.0294   -2.9873    0.0000 O   0  0
   -0.0281   -1.4875    0.0000 O   0  0
    1.2713   -0.7385    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20386

> <plate>
PLATE 013

> <well>
A10

> <supplier_cmpd_name>
Risedronic Acid

> <ctcr_id>
10918

> <supplier_cmpd_id>
T0379

> <smiles>
OC(Cc1cnccc1)(P(=O)(O)O)P(=O)(O)O

> <pd_targets>
{FDPS,FPPS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{FDPS}

> <broad_moa>
{"osteoclast inhibitor"}

> <synonyms>
{"Risedronic acid",Risedronate,105462-24-6,105462246,Atelvia,"Risedronic acid monohydrate",Benet,NE-58095,NE58095,UNII-KM2Z91756Z,UNIIKM2Z91756Z,"(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic 
acid","(1hydroxy1phosphono2pyridin3ylethyl)phosphonic acid","Phosphonic acid, (1-hydroxy-2-(3-pyridinyl)ethylidene)bis-","Phosphonic acid, (1hydroxy2(3pyridinyl)ethylidene)bis",(1-,(1,T0379,"Risedroni
c Acid"}

> <pdid>
PD009664

> <targets>
{Hydroxylapatite,"Farnesyl pyrophosphate synthase"}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20387

> <plate>
PLATE 013

> <well>
A11

> <supplier_cmpd_name>
Leucobasal

> <ctcr_id>
2646

> <supplier_cmpd_id>
T0501

> <smiles>
COc1ccc(O)cc1

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{}

> <synonyms>
{4-Methoxyphenol,4Methoxyphenol,Mequinol,150-76-5,150765,4-Hydroxyanisole,4Hydroxyanisole,p-Hydroxyanisole,pHydroxyanisole,p-Methoxyphenol,pMethoxyphenol,"Phenol, 4-methoxy-","Phenol, 4methoxy","HYDRO
QUINONE MONOMETHYL ETHER",Leucobasal,MEHQ,"Leucodine B",Mechinolum,P-Guaiacol,PGuaiacol,"Hydroquinone methyl ether",Novo-Dermoquinona,NovoDermoquinona,para-meth,parameth,T0501,NSC4960,"NSC 4960",MME}

> <pdid>
PD002118

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   -3.6915   -7.4420    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.1844   -9.7837    0.0000 C   0  0
    0.1863  -10.9034    0.0000 O   0  0
    2.6539  -10.0888    0.0000 N   0  0
    3.1253  -11.5137    0.0000 S   0  0
    1.6565  -11.2094    0.0000 O   0  0
    2.1272  -12.6334    0.0000 O   0  0
    4.5948  -11.8188    0.0000 C   0  0
    5.0650  -13.2432    0.0000 C   0  0
    6.5337  -13.5481    0.0000 C   0  0
    7.5321  -12.4287    0.0000 C   0  0
    7.0619  -11.0043    0.0000 C   0  0
    5.5932  -10.6994    0.0000 C   0  0
    5.1230   -9.2750    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 10  1  0
 28 14  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 40 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20388

> <plate>
PLATE 013

> <well>
A12

> <supplier_cmpd_name>
Zafirlukast

> <ctcr_id>
1572

> <supplier_cmpd_id>
T6736

> <smiles>
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C

> <pd_targets>
{CYSLTR1,MAPK14,PPARG,KMT2A,MEN1,POLB,ABCB11,CYSLTR2,NPSR1,RECQL,MAPT,RORC,MAPK3,MAPK1,SKA,CYP2C9,NR1I2,EPHX2,PLA2G4A,LTB4R2,LTB4R,SLC47A1,ABCC4,SLC10A1,TBXAS1,SLC47A2,PTGES,ABCC2,ADORA3,EGFR,SLC22A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Family A G protein-coupled receptor",Kinase,"Nuclear receptor",Reader,"Primary active t
ransporter","Cytochrome P450",Protease,"Electrochemical transporter",Isomerase,"Small molecule receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"ATP-bindin
g cassette","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Serine protease","SLC superfamily of solute carriers","Cytochrome P450 family 5","Lipid-like ligand receptor (family A GPCR)"
,"CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group C","ABCB subfamily","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 fa
mily 2C","Nuclear hormone receptor subfamily 1 group I","Serine protease SC clan","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","SLC10 family of sodium-bile acid co-tra
nsporters","Cytochrome P450 family 5A","Nucleotide-like receptor (family A GPCR)","TK protein kinase group","SLC22 family of organic cation and anion transporters","Leukotriene receptor","CMGC protein
 kinase MAPK family","Nuclear hormone receptor subfamily 1 group C member 3","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Nuclear hormone rece
ptor subfamily 1 group I member 2","Serine protease S33 family","Cytochrome P450 5A1","Adenosine receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase p38 subfamily","CMGC protein kinas
e ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","ATP-binding cassette transporter family","Cytochrome P450",Hydrolases,"Glycerophosphol
ipid turnover","SLC superfamily of solute carriers","Eicosanoid turnover","Catalytic receptors","Leukotriene receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1C. Peroxisome proliferator-act
ivated receptors","ABCB subfamily","Neuropeptide S receptor","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","1I. Vitamin D receptor-like receptors","Phospholipase A<sub>2<
/sub>","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Prostaglandin synthases","Adenosi
ne receptors","Receptor kinases","SLC22 family of organic cation and anion transporters","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Organic cation transporters (OCT)","p3
8 subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","DNA Repair",Metabolism,"Neuronal System","Metabolism of proteins","Signal Transduction","Transport of small molecules",Hemostasis,"Infectiou
s disease","Innate Immune System","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of lipids","Transmission across Chemical Synapses","Biological oxidations","Post-translational pr
otein modification","Signaling by GPCR","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Leishmania infection","Toll-
like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Fu
nctionalization of compounds",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds","Response to elevated platelet cytosolic Ca2+","Fatty acid metabolism","ABC transporter disorders","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) 
Cascade","Transcriptional Regulation by MECP2","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Bile acid and bile salt metabolism","Activation of NMDA receptors and pos
tsynaptic events","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","G alpha (i) signa
lling events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Arachidonic acid metabolism","Defective ABCC2 causes DJS","G alpha (q) signalling events","Organic cation/anion/zwitterio
n transport","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","MECP2 regulates transcription factors","PCNA-Dependent Long Patch Base E
xcision Repair","Synthesis of bile acids and bile salts","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"SUMOylation of intracellular receptors
","Biosynthesis of maresins","Opioid Signalling","Eicosanoid ligand-binding receptors","Recycling of bile acids and salts",Eicosanoids,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nucleot
ide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Organic cation transport","LTC4-CYSLTR mediated IL4 production","MAP kinase activation","Synthesis of bile acids an
d bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","G-protein mediated events","Leukotri
ene receptors","Adenosine P1 receptors","EGFR Transactivation by Gastrin","MAPK targets/ Nuclear events mediated by MAP kinases","PLC beta mediated events","Activation of the AP-1 family of transcript
ion factors","ERK/MAPK targets","Ca-dependent events","ERKs are inactivated","phospho-PLA2 pathway"}

> <broad_targets>
{CYSLTR1,CYSLTR2}

> <broad_moa>
{"leukotriene receptor antagonist"}

> <synonyms>
{RESTW136,zafirlukast,107753-78-6,107753786,Accolate,Olmoran,ICI-204219,ICI204219,Accoleit,"ICI 204219","ICI 204,219",C31H33N3O6S,UNII-XZ629S5L50,UNIIXZ629S5L50,"Zafirlukast (Accolate)",CHEMBL603,Aero
nix,CHEBI:10100,XZ629S5L50,MFCD00864775,NCGC00164547-01,NCGC0016454701,NCGC00164547-06,NCGC0016454706,Vanticon,DSSTox_,DSSTox,DSSTox-,T6736,SAM001246577,Prestw-1364,Zafirlukast,CPD000466316}

> <pdid>
PD002945

> <targets>
{Leukotriene Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{5717}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 O   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 N   0  0
    4.8092    4.6676    0.0000 C   0  0
    6.2798    4.9368    0.0000 C   0  0
    6.7828    6.3500    0.0000 C   0  0
    5.8105    7.4922    0.0000 C   0  0
    4.3352    7.2212    0.0000 C   0  0
    3.8322    5.8081    0.0000 C   0  0
    2.3573    5.5348    0.0000 F   0  0
    7.2518    3.7943    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 20 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20389

> <plate>
PLATE 013

> <well>
A13

> <supplier_cmpd_name>
Etoxazole

> <ctcr_id>
13053

> <supplier_cmpd_id>
T4055

> <smiles>
CCOc1c(ccc(c1)C(C)(C)C)C1COC(=N1)c1c(cccc1F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Etoxazole,153233-91-1,153233911,"4-(4-(tert-Butyl)-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole","4(4(tertButyl)2ethoxyphenyl)2(2,6difluorophenyl)4,5dihydrooxazole",CHEBI:39329,"4-(4-ter
t-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole","4(4tertbutyl2ethoxyphenyl)2(2,6difluorophenyl)4,5dihydrooxazole",Baroque,Borneo,TetraSan,"Etoxazole (ISO)",2-(2,2(2,6-DIFLUOR,6DIFLU
OR,T4055}

> <pdid>
PD064945

> <targets>
{"chitin biosynthesi"}

> <classes>
{Others}

> <pubchem_cids>
{153974}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 N   0  0
    5.1957   -3.0119    0.0000 C   0  0
    6.4926   -3.7656    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -7.7943    1.4876    0.0000 O   0  0
   -9.1017    3.7333    0.0000 C   0  0
   -9.1042    5.2334    0.0000 C   0  0
  -10.4045    5.9813    0.0000 C   0  0
  -11.7023    5.2292    0.0000 C   0  0
  -11.6999    3.7292    0.0000 C   0  0
  -10.3996    2.9813    0.0000 C   0  0
  -10.3973    1.4805    0.0000 C   0  0
   -9.0982    0.7304    0.0000 C   0  0
   -9.0982   -0.7696    0.0000 N   0  0
  -10.3972   -1.5196    0.0000 C   0  0
  -11.6962   -0.7696    0.0000 C   0  0
  -11.6963    0.7304    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 19 35  1  0
 35 36  2  0
 36 15  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20390

> <plate>
PLATE 013

> <well>
A14

> <supplier_cmpd_name>
JNJ-31020028

> <ctcr_id>
13054

> <supplier_cmpd_id>
T1997

> <smiles>
CCN(CC)C(=O)C(N1CCN(CC1)c1c(F)cc(NC(=O)c2ccccc2c2cnccc2)cc1)c1ccccc1

> <pd_targets>
{NPY2R,MTTP}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide Y receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Chylomi
cron assembly","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ3102002,JNJ-31020028,JNJ31020028,1094873-14-9,1094873149,"JNJ 31020028",CHEMBL1823342,SCHEMBL1173864,EX-A712,EXA712,BCP14600,EX-A3333,EXA3333,"1094873-14-9 (recemate)","1094873149 (recemate)",BDBM5
0352371,MFCD18782744,s6416,AKOS026750301,CS-3499,CS3499,NCGC00390574-01,NCGC0039057401,AK499432,AS-56367,AS56367,HY-14450,HY14450,J-690028,J690028,Q2,T1997}

> <pdid>
PD017095

> <targets>
{Y2 receptor,Neuropeptide Y Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25134625}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  5  8  1  1
  3  9  1  0
  1 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20391

> <plate>
PLATE 013

> <well>
A15

> <supplier_cmpd_name>
2-Deoxy-D-glucose

> <ctcr_id>
11822

> <supplier_cmpd_id>
T6742

> <smiles>
C1(OC(C[C@@H]([C@@H]1O)O)O)CO

> <pd_targets>
{AMPC,SLC2A1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
{SLC2A1,SLC2A2,SLC2A3,SLC2A4}

> <broad_moa>
{"glycolysis inhibitor"}

> <synonyms>
{2DeoxyDglucose,T6742,2-Deoxy-D-glucose}

> <pdid>
PD008918

> <targets>
{glycolysis}

> <classes>
{Others}

> <pubchem_cids>
{89201359}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.5497    4.4223    0.0000 S   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7928    8.3210    0.0000 N   0  0
   -2.5383    9.6227    0.0000 C   0  0
   -1.7838   10.9191    0.0000 C   0  0
   -0.2838   10.9139    0.0000 O   0  0
    0.4617    9.6123    0.0000 C   0  0
   -0.2928    8.3159    0.0000 C   0  0
    6.3933    3.5811    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20392

> <plate>
PLATE 013

> <well>
A16

> <supplier_cmpd_name>
Afobazole hydrochloride

> <ctcr_id>
11269

> <supplier_cmpd_id>
T4093

> <smiles>
CCOc1cc2c(cc1)nc([nH]2)SCCN1CCOCC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anxiolytic}

> <synonyms>
{"Afobazole hydrochloride",173352-39-1,173352391,"Fabomotizole hydrochloride",UNII-HDO6HX6NZU,UNIIHDO6HX6NZU,"Afobazol HCl","Fabomotizole (hydrochloride)",HDO6HX6NZU,Aphobazole,Afobazol,Fabomotizole?h
ydrochloride,"CM 346 HCl","CM-346 HCl","CM346 HCl",DTXSID50938369,B,T4093}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9862936}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 N   0  0
   -5.2029    2.9932    0.0000 N   0  0
    2.5988    1.5004    0.0000 S   0  0
    3.8983    0.7513    0.0000 O   0  0
    2.5983    3.0004    0.0000 O   0  0
    3.8975    2.2511    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20393

> <plate>
PLATE 013

> <well>
A17

> <supplier_cmpd_name>
Cariporide

> <ctcr_id>
13055

> <supplier_cmpd_id>
T2238

> <smiles>
CC(C)c1c(cc(cc1)C(=O)NC(=N)N)S(=O)(=O)C

> <pd_targets>
{SLC9A1,SLC9A2,SLC9A3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC09 family of sodium/hydrogen exchangers"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC9 family of sodium/hydrogen exchangers"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of carbohydrates","SLC-mediated transmembrane transport","Glycosaminoglycan metabolism","Transport of inorganic cations/anions and amino acids/ol
igopeptides","Hyaluronan metabolism","Sodium/Proton exchangers","Hyaluronan uptake and degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2238,Cariporide}

> <pdid>
PD018167

> <targets>
{NHE2,Sodium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{135741547}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 O   0  0
    7.3221   -3.0635    0.0000 C   0  0
    6.7075   -4.4318    0.0000 O   0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20394

> <plate>
PLATE 013

> <well>
A18

> <supplier_cmpd_name>
ISO-1

> <ctcr_id>
13056

> <supplier_cmpd_id>
T3680

> <smiles>
COC(=O)CC1CC(=NO1)c1ccc(O)cc1

> <pd_targets>
{MIF,SIGMAR1}

> <pathway_gtopdb>
{Enzyme,Isomerase,"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Sigma receptors"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after
 Interleukin-12 stimulation",Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{MIF}

> <broad_moa>
{"macrophage migration inhibiting factor inhibitor"}

> <synonyms>
{SO,ISO-1,ISO1,478336-92-4,478336924,"MIF Antagonist, ISO-1","MIF Antagonist, ISO1","MIF Antagonist","methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate","methyl 2(3(4hydroxyphenyl)4,5dihy
droisoxazol5yl)acetate","5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester","5Isoxazoleacetic acid, 4,5dihydro3(4hydroxyphenyl), methyl ester",CHEMBL210858,MFCD22376813,"methyl 2-
(3-(4-oxocyclohe","methyl 2(3(4oxocyclohe",T3680}

> <pdid>
PD004919

> <targets>
{MIF}

> <classes>
{Others}

> <pubchem_cids>
{4633677}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    8.0979   -2.9056    0.0000 C   0  0
    9.5757   -3.1673    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
   11.5667   -4.8395    0.0000 C   0  0
   12.2044   -6.1830    0.0000 N   0  0
   13.6896   -5.9723    0.0000 N   0  0
   13.9481   -4.4948    0.0000 N   0  0
   12.6228   -3.7923    0.0000 N   0  0
    7.5847   -1.4952    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 14  1  0
 28 23  1  0
 13 29  1  0
 29 30  1  0
 30 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20395

> <plate>
PLATE 013

> <well>
A19

> <supplier_cmpd_name>
AT-56

> <ctcr_id>
13057

> <supplier_cmpd_id>
T1866

> <smiles>
C(CCc1n[nH]nn1)CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T5,AT-56,AT56,162640-98-4,162640984,"AT 56",C25H27N5,SCHEMBL6256621,SCHEMBL9053582,GTPL10261,AOB1707,DTXSID00471559,EX-A272,EXA272,SYN5067,BCP08667,ZINC1540772,MFCD18086874,AKOS024457667,NCGC00370706
-02,NCGC0037070602,AS-16433,AS16433,DA-35321,DA35321,HY-13988,HY13988,B5445,CS-0009130,CS0009130,FT-0700233,FT0700233,J-009959,J009959,T1866}

> <pdid>

> <targets>
{L-PGDS,PGE synthase}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{11741525}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -0.3298    6.2307    0.0000 O   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.5301    6.9047    0.0000 O   0  0
   -3.6607    4.2349    0.0000 N   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9513    1.6528    0.0000 C   0  0
   -1.9126    0.5779    0.0000 C   0  0
   -2.3264   -0.8638    0.0000 C   0  0
   -3.7820   -1.2264    0.0000 N   0  0
   -4.8237   -0.1471    0.0000 C   0  0
   -4.4098    1.2947    0.0000 C   0  0
   -5.1499    4.0700    0.0000 C   0  0
   -5.7536    2.6959    0.0000 C   0  0
   -7.2453    2.5307    0.0000 C   0  0
   -7.8490    1.1567    0.0000 N   0  0
   -9.3396    0.9894    0.0000 C   0  0
   -9.9402   -0.3851    0.0000 C   0  0
   -9.0501   -1.5925    0.0000 O   0  0
   -7.5594   -1.4253    0.0000 C   0  0
   -6.9589   -0.0508    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20396

> <plate>
PLATE 013

> <well>
A20

> <supplier_cmpd_name>
SBC-115076

> <ctcr_id>
11447

> <supplier_cmpd_id>
T2626

> <smiles>
Cc1cc(C(=O)C2=C(O)C(=O)N(C2c2ccncc2)CCCN2CCOCC2)ccc1OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BC11507,489415-96-5,489415965,BCP15776,AKOS026750569,ACN-036708-2,ACN0367082,"SBC 115076;SBC115076",C(C1=CC=CC=C1)OC1=C(C=C(C(=O)C2=C(C(N(C2C2=CC=NC=C2)CCCN2CCOCC2)=O)O)C=C1)C,T2626,SBC-115076}

> <pdid>
PD012977

> <targets>
{PCSK9,Ser/Thr Protease}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2917745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -7.7942    1.5000    0.0000 O   0  0
   -7.7949   -1.5004    0.0000 C   0  0  1  0  0  0
   -7.7974   -3.0005    0.0000 C   0  0  1  0  0  0
   -9.0976   -3.7484    0.0000 C   0  0  2  0  0  0
  -10.3954   -2.9963    0.0000 C   0  0  1  0  0  0
  -10.3931   -1.4963    0.0000 C   0  0  2  0  0  0
   -9.0928   -0.7484    0.0000 O   0  0
  -11.6932   -0.7465    0.0000 C   0  0
  -12.9930   -1.4967    0.0000 O   0  0
  -14.2931   -0.7469    0.0000 C   0  0  1  0  0  0
  -15.6455   -1.3658    0.0000 C   0  0  1  0  0  0
  -16.6474   -0.2495    0.0000 C   0  0  2  0  0  0
  -15.8954    1.0483    0.0000 C   0  0
  -14.4287    0.7342    0.0000 O   0  0
  -17.2328   -1.6170    0.0000 C   0  0
  -16.6466   -2.4272    0.0000 O   0  0
  -17.5078    0.9792    0.0000 O   0  0
  -15.8492   -2.3449    0.0000 O   0  0
  -11.6957   -3.7443    0.0000 O   0  0
   -9.1000   -5.2484    0.0000 O   0  0
   -6.4995   -3.7526    0.0000 O   0  0
   -5.1962   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 14 18  1  0
 19 13  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  6
 28 35  1  6
 22 36  1  6
 21 37  1  1
 20 38  1  6
 12 39  1  0
  4 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20397

> <plate>
PLATE 013

> <well>
A21

> <supplier_cmpd_name>
polygalaxanthone III

> <ctcr_id>
13058

> <supplier_cmpd_id>
T3696

> <smiles>
COc1c(cc2c(c1)c(=O)c1c(c(c(cc1o2)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalaxanthone III",162857-78-5,162857785,UNII-SY43GUR3DE,UNIISY43GUR3DE,SY43GUR3DE,HY-N1407,HYN1407,C25H28O15,s9241,ZINC85531601,AKOS032946068,CCG-270082,CCG270082,CS-0016828,CS0016828,FT-0772736
,FT0772736,N2241,Y0164,T3696,"polygalaxanthone III"}

> <pdid>
PD065365

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11169063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 P   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -5.1912    4.5090    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20398

> <plate>
PLATE 013

> <well>
A22

> <supplier_cmpd_name>
Pyridoxal phosphate

> <ctcr_id>
13402

> <supplier_cmpd_id>
T3578

> <smiles>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

> <pd_targets>
{P2RX1,P2RX2,AGXT2,GAD1,CBS,KYNU,SHMT1,NFS1,GOT1,OAT,ODC1,AADAT,ABAT,PNPO,SGPL1,TAT,KYAT1,SPTLC2,CSAD,HDC,AZIN2,SDS,GCAT,GLDC,GPT,PSAT1,ALAS1,AGXT,PDXP,SPTLC1,CTH,BCAT1,BCAT2,PLPBP,GOT2,PYGB,PYGM,DDC,
GIG18,GAD2,KYAT3,GADL1,SCLY,IGSF10,PHYKPL,SHMT2,ALAS2,GPT2,MOCOS,SDSL,SRR,SEPSECS,SPTLC3,GAD65,TLH6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Lyase,Hydrolase,Transferase,Oxidoreductase,Phosphatase,"P2X receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Carboxylases and decarboxylases","Hydrogen sulphide synthesis","GABA turnover","Sphingosine 1-phosphate turnover","Catecholamine turnover","Ceramid
e turnover","2.6.1.42 Branched-chain-amino-acid transaminase","P2X receptors",Decarboxylases,"Sphingosine 1-phosphate lyase","Serine palmitoyltransferase"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Gene expression (Transcription)","Neuronal System","Extracellular matrix organization","Platelet homeostasis","Metabolism of nucleotides","RNA Polymerase II Transcription","Met
abolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of carbohydrates","Degradation of the extracel
lular matrix","Metabolism of porphyrins","Platelet calcium homeostasis","Nucleobase catabolism","Generic Transcription Pathway","Selenoamino acid metabolism","Tryptophan catabolism","Metabolism of wat
er-soluble vitamins and cofactors","Sulfur amino acid metabolism","Glutamate and glutamine metabolism","Metabolism of polyamines","Lysine catabolism","Neurotransmitter release cycle","Sphingolipid met
abolism","Phenylalanine and tyrosine metabolism","Histidine catabolism","Threonine catabolism","Glyoxylate metabolism and glycine degradation","Alanine metabolism","Serine biosynthesis","Regulation of
 lipid metabolism by PPARalpha","Branched-chain amino acid catabolism","Glycogen metabolism","Metabolism of amine-derived hormones","Collagen degradation","Heme biosynthesis","Elevation of cytosolic C
a2+ levels","Pyrimidine catabolism","Transcriptional Regulation by MECP2","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Metabolism of folate and pterines","Molybdenum cofactor biosynthesis","M
ethionine salvage pathway","Regulation of ornithine decarboxylase (ODC)","GABA synthesis",release,"reuptake and degradation","Vitamins B6 activation to pyridoxal phosphate","Sphingolipid de novo biosy
nthesis","Tyrosine catabolism","Phenylalanine metabolism","Degradation of cysteine and homocysteine","Agmatine biosynthesis","Glycine degradation","PPARA activates gene expression","Glycogen breakdown
 (glycogenolysis)","Catecholamine biosynthesis","Selenocysteine synthesis","MECP2 regulates transcription of genes involved in GABA signaling","Degradation of GABA"}

> <broad_targets>
{AADAT,ABAT,AGXT,AGXT2,ALAS1,AZIN2,BCAT1,BCAT2,CBS,CCBL1,CCBL2,CSAD,CTH,DDC,FTCD,GAD1,GAD2,GADL1,GCAT,GLDC,GOT1,GOT2,GPT,GPT2,HDC,IGSF10,KYNU,MOCOS,NFS1,OAT,ODC1,PDXDC1,PDXP,PHYKPL,PNPO,PROSC,PSAT1,PY
GB,PYGL,PYGM,SCLY,SDS,SDSL,SEPSECS,SGPL1,SHMT1,SHMT2,SPTLC1,SPTLC2,SPTLC3,SRR,TAT,THNSL1}

> <broad_moa>
{}

> <synonyms>
{"YRIDOXAL 5'-PHOSPHATE HYDRAT","YRIDOXAL 5'PHOSPHATE HYDRAT","pyridoxal phosphate",54-47-7,54477,Codecarboxylase,"pyridoxal 5-phosphate","pyridoxal 5phosphate","pyridoxal 5'-phosphate","pyridoxal 5'p
hosphate","Pyridoxal P",Biosechs,Hairoxal,Pyromijin,Vitazechs,Pyridoxal-5'-phosphate,Pyridoxal5'phosphate,"Pyridoxyl phosphate",(4-formyl-5-hydroxy-6-methylp,(4formyl5hydroxy6methylp}

> <pdid>
PD008883

> <targets>
{Others,Endogenous Metabolite,Reverse Transcriptase}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20399

> <plate>
PLATE 013

> <well>
B3

> <supplier_cmpd_name>
Indole

> <ctcr_id>
13059

> <supplier_cmpd_id>
T4799

> <smiles>
N1C=CC2=C1C=CC=C2

> <pd_targets>
{CA4,CA3,CA2,CA6,CA1,TRPR}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Immune System","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Erythrocytes take up carbon
 dioxide and release oxygen","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{indole,1H-Indole,1HIndole,120-72-9,120729,Indol,"2,3-Benzopyrrole","2,3Benzopyrrole",1-Benzazole,1Benzazole,Ketole,1-Azaindene,1Azaindene,Benzopyrrole,"2,3-Benzopyrole","2,3Benzopyrole","Caswell No. 
498B","Indol (German)","Indole (natural)",1-Benzo(b)pyrrole,1Benzo(b)pyrrole,1H-Benzo(b)pyrrole,1HBenzo(b)pyrrole,"FEMA No. 2593","CCRIS 4421","HSDB 599",EP,T4799,Indole}

> <pdid>
PD014419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{798}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5997    1.5004    0.0000 C   0  0
    2.5988    0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.7500   -5.2205    0.0000 C   0  0
   -1.5000   -6.5178    0.0000 C   0  0
   -0.7500   -7.8169    0.0000 C   0  0
    0.7500   -7.8169    0.0000 C   0  0
    1.5000   -6.5178    0.0000 C   0  0
    0.7500   -5.2205    0.0000 C   0  0
    1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8784   -2.2184    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.0700   -4.4032    0.0000 C   0  0
    2.0503   -5.5033    0.0000 O   0  0
    4.5333   -4.7369    0.0000 O   0  0
    4.9766   -6.1699    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 10  2  0
 19 18  1  1
 19  3  1  0
 19  7  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22  3  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20400

> <plate>
PLATE 013

> <well>
B4

> <supplier_cmpd_name>
Vincamine

> <ctcr_id>
2834

> <supplier_cmpd_id>
T1286

> <smiles>
CC[C@@]12CCCN3CCc4c5ccccc5n(c4[C@H]13)[C@](O)(C2)C(=O)OC

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,KDM4E,MAPT,KMT2A,MEN1,ALD,CASP6,L3MBTL1,GAA}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Family A G protein-coupled receptor",Eraser,Reader,Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Lysine de
methylase",Bromodomain,"Cysteine protease","Methyl-lysine/arginine binding protein","Monoamine receptor","Jumonji domain-containing","Cysteine protease CD clan","MBT domain","Acetylcholine receptor","
Cysteine protease C14 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Peptidases and proteinases","3.2.1.- Glycosidases","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Gene expression (Transcription)",Disease,"Signaling by GPCR","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of metabolism
","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Class A/1 (Rhodopsin-like receptors)","
Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Glycogen storage diseases","Amine ligand-binding receptors","Post NMDA receptor activation events","TP53 Reg
ulates Transcription of Cell Death Genes","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","TP53 Re
gulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{RESTW27,vincamine,1617-90-9,1617909,Devincan,Pervincamine,Minorine,Vincamidol,Novicet,Angiopac,Equipur,Monorin,(+)-Vincamine,(+)Vincamine,"Methyl vincaminate",Arteriovinca,Anasclerol,Vincasaunier,Dec
incan,Devinkan,Tripervan,Vincadar,Vincafolina,Vincamin,Vincapront,Vincimax,T1286,Prestw-271,Vincamine}

> <pdid>
PD001657

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{15376}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20401

> <plate>
PLATE 013

> <well>
B5

> <supplier_cmpd_name>
Purine

> <ctcr_id>
13060

> <supplier_cmpd_id>
T4746

> <smiles>
N1C=NC2=C1C=NC=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Purine,120-73-0,120730,7H-Purine,7HPurine,9H-Purine,9HPurine,1H-Purine,1HPurine,Isopurine,beta-Purine,betaPurine,"7H-Imidazo(4,5-d)pyrimidine","7HImidazo(4,5d)pyrimidine","Imidazo(4,5-d)pyrimidine","
Imidazo(4,5d)pyrimidine","9H-Purine (VAN)","9HPurine (VAN)","3,5,7-TRIAZAINDOLE","3,5,7TRIAZAINDOLE",3H-purine,3Hpurine,"NSC 753",purin,"6H-Imidazo(4,5-d)pyrimidine","6HImidazo(4,5d)pyrimidine","1H-Pu
rine (9CI)","1HPurine (9CI)",purine-rin,purinerin,T4746}

> <pdid>
PD099057

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1044}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 13  0  0  0  0            999 V2000
   16.6999    0.3750    0.0000 Na  0  3
   14.1999    0.3750    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 S   0  0
   10.3999   -1.5000    0.0000 O   0  5
   11.6992    0.7496    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  CHG  4   1   1   2   1   3  -1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20402

> <plate>
PLATE 013

> <well>
B6

> <supplier_cmpd_name>
Dimesna

> <ctcr_id>
2480

> <supplier_cmpd_id>
T1672

> <smiles>
[Na+].[Na+].[O-][S](=O)(=O)CCSSCC[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mesna disulfide",HY-B1022,HYB1022,CS-4538,CS4538,NCGC00346482-01,NCGC0034648201,Dimesna,16208-51-8,16208518,"Sodium 2,2'-disulfanediyldiethanesulfonate","Sodium 2,2'disulfanediyldiethanesulfonate",T
avocept,Dimesna-d8,Dimesnad8,"Ethanesulfonic acid, 2,2'-dithiobis-, disodium salt","Ethanesulfonic acid, 2,2'dithiobis, disodium salt",UNII-230R951Y4D,UNII230R951Y4D,BNP-7787,BNP7787,"Disodium 2","2'-
dithio-bis-ethane su","2'dithiobisethane su",T1672,S1201}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46931005,65625}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20403

> <plate>
PLATE 013

> <well>
B7

> <supplier_cmpd_name>
Pyrocatechol

> <ctcr_id>
13061

> <supplier_cmpd_id>
T4847

> <smiles>
OC1=CC=CC=C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pyrocatechol,catechol,120-80-9,120809,"1,2-dihydroxybenzene","1,2dihydroxybenzene","1,2-benzenediol","1,2benzenediol","benzene-1,2-diol","benzene1,2diol",pyrocatechin,2-hydroxyphenol,2hydroxyphenol,o
-Benzenediol,oBenzenediol,o-Dihydroxybenzene,oDihydroxybenzene,Pyrocatechine,o-Dioxybenzene,oDioxybenzene,o-Hydroquinone,oHydroquinone,o-Hydroxyphenol,oHydroxyphenol,o-Phenylenediol,oPhenylenediol,"Ox
yphenic ac",T4847,Pyrocatechol}

> <pdid>
PD002773

> <targets>
{"hydroxyl radical (OH) scavenging activity"}

> <classes>
{Others}

> <pubchem_cids>
{289}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    4.8036   -3.1167    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0  1  0  0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7801  -10.2224    0.0000 C   0  0
   -3.2086  -11.6093    0.0000 C   0  0
   -5.2670  -10.0244    0.0000 C   0  0
   -4.9237   -7.4471    0.0000 O   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3091   -8.3134    0.0000 C   0  0
    7.0592   -9.6124    0.0000 F   0  0
    4.8091   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
  9 21  1  0
 21 22  2  3
 22  6  1  0
 22 23  1  0
 23  4  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  2  0
 27 34  1  0
 34 35  1  0
 35 24  1  0
  2 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20404

> <plate>
PLATE 013

> <well>
B8

> <supplier_cmpd_name>
SRI-011381

> <ctcr_id>
12624

> <supplier_cmpd_id>
T4283

> <smiles>
O=C(NC1=NC2=CC=C(CN3CCC(C(C)(O)C)CC3)C=C2N1[C@H]4CC[C@@H](C(NC(C)C)=O)CC4)C5=CC=C(F)C=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{"Belizatinib (WHO-DD)","Belizatinib (WHODD)",Belizatinib(TSR-011),Belizatinib(TSR011),"TSR-011 (Belizatinib)","TSR011 (Belizatinib)",Belizatinib,1357920-84-3,1357920843,"Belizatinib (TSR011)",TSR-011
,TSR011,UNII-Z8A6022P3J,UNIIZ8A6022P3J,CHEMBL2172308,Z8A6022P3J,"Belizatinib (INN)","Belizatinib (TSR-011)",SCHEMBL573248,SCHEMBL573249,T4257,T4283,SRI-011381}

> <pdid>
PD086857

> <targets>
{ALK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57345941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
   -4.1114   -3.1971    0.0000 C   0  0
   -5.4796   -2.5822    0.0000 C   0  0
   -5.3176   -1.0910    0.0000 C   0  0
   -6.4288   -0.0834    0.0000 O   0  0
   -3.8493   -0.7842    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20405

> <plate>
PLATE 013

> <well>
B9

> <supplier_cmpd_name>
Pidotimod

> <ctcr_id>
6594

> <supplier_cmpd_id>
T1532

> <smiles>
OC(=O)[C@@H]1CSCN1C(=O)[C@@H]2CCC(=O)N2

> <pd_targets>
{MAPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"interferon receptor agonist","interleukin receptor agonist"}

> <synonyms>
{Pidotimod,121808-62-6,121808626,"(R)-3-((S)-5-Oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid","(R)3((S)5Oxopyrrolidine2carbonyl)thiazolidine4carboxylic acid",Pidotomod,PGT/1A,"Pidotimod (IN
N)",UNII-785363R681,UNII785363R681,NCGC00160516-01,NCGC0016051601,Polimod,785363R681,Pidotimodum,Pigitil,"Pidotimodum (INN-Latin)","Pidotimodum (INNLatin)",SMR000466390,CC,T1532,SAM001246762,CPD000466
390}

> <pdid>
PD001689

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65944}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 12  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.6000   -1.5000    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    0.0000 O   0  5
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  5
   15.2999    0.7514    0.0000 Na  0  3
   12.7999    0.7514    0.0000 Na  0  3
   10.2999    0.7514    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  6   6  -1  10  -1  13  -1  14   1  15   1  16   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20406

> <plate>
PLATE 013

> <well>
B10

> <supplier_cmpd_name>
Isocitric acid trisodium salt

> <ctcr_id>
13062

> <supplier_cmpd_id>
T5087

> <smiles>
C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1637-73-6,1637736,"Isocitric acid trisodium salt","SODIUM ISOCITRATE","DL-Isocitric acid trisodium salt hydrate","DLIsocitric acid trisodium salt hydrate",Dl-isocitricacidtrisodiumsalt,Dlisocitricaci
dtrisodiumsalt,"DL-Isocitric acid trisodium salt","DLIsocitric acid trisodium salt","sodium 1-hydroxypropane-1,2,3-tricarboxylate","sodium 1hydroxypropane1,2,3tricarboxylate",Triso,T5087}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{168942}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 63 62  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 O   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7996    0.0000    0.0000 C   0  0
   48.0996    0.7500    0.0000 C   0  0
   49.3996    0.0000    0.0000 C   0  0
   50.6996    0.7500    0.0000 C   0  0
   51.9989    0.0004    0.0000 C   0  0
   26.0029   -1.5008    0.0000 O   0  0
   27.3037   -2.2494    0.0000 C   0  0
   28.6014   -1.4971    0.0000 O   0  0
   27.3068   -3.7502    0.0000 C   0  0
   28.6076   -4.4988    0.0000 C   0  0
   28.6107   -5.9996    0.0000 C   0  0
   29.9115   -6.7482    0.0000 C   0  0
   29.9146   -8.2490    0.0000 C   0  0
   31.2154   -8.9975    0.0000 C   0  0
   31.2185  -10.4984    0.0000 C   0  0
   32.5193  -11.2469    0.0000 C   0  0
   32.5224  -12.7477    0.0000 C   0  0
   33.8232  -13.4963    0.0000 C   0  0
   33.8263  -14.9971    0.0000 C   0  0
   35.1272  -15.7457    0.0000 C   0  0
   35.1302  -17.2465    0.0000 C   0  0
   36.4311  -17.9951    0.0000 C   0  0
   36.4342  -19.4959    0.0000 C   0  0
   37.7350  -20.2444    0.0000 C   0  0
   37.7381  -21.7444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20407

> <plate>
PLATE 013

> <well>
B11

> <supplier_cmpd_name>
Glycerol trioleate

> <ctcr_id>
13063

> <supplier_cmpd_id>
T3S0640

> <smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <pd_targets>
{PPO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{122-32-7,122327,"glycerine trioleate","2,3-di(octadec-9-enoyloxy)propyl octadec-9-enoate","2,3di(octadec9enoyloxy)propyl octadec9enoate",ACMC-209ako,ACMC209ako,"9-Octadecenoic acid (9Z)-, 1,1',1''-(1
,2,3-propanetriyl) ester","9Octadecenoic acid (9Z), 1,1',1''(1,2,3propanetriyl) ester",DTXSID70859229,ANW-17974,ANW17974,ANW-42079,ANW42079,AKOS025243697,6915-08-8,6915088,Propane-1,Propane1,2,3-,3,T3
S0640,"Glycerol trioleate"}

> <pdid>
PD124661

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{31207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -7.7402   -4.0939    0.0000 O   0  0
   -5.2447   -3.1360    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 10  1  0
  7 16  2  0
 16  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20408

> <plate>
PLATE 013

> <well>
B12

> <supplier_cmpd_name>
Metaxalone

> <ctcr_id>
1385

> <supplier_cmpd_id>
T1610

> <smiles>
Cc1cc(C)cc(OCC2CNC(=O)O2)c1

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{1665-48-1,1665481,"1665 48 1",Skelaxin,Methaxalonum,Zorane,Metaxalon,Methoxolone,"5-((3,5-Dimethylphenoxy)methyl)oxazolidin-2-one","5((3,5Dimethylphenoxy)methyl)oxazolidin2one","5 ((3,5 Dimethylpheno
xy)methyl)oxazolidin 2 one",Metazalone,Metazolone,Metaxolone,AHR-438,AHR438,"AHR 438","2-Oxazolidinone, 5-((3,5-dimethylphenoxy)methyl)-","2Oxazolidinone, 5((3,5dimethylphenoxy)methyl)","2 Oxazolidino
ne, 5 ((3,5 dimethylphenoxy)methyl)","Metaxalonum (Latin)",Metass,T1610,1504229,Metaxalone,METAXALONE}

> <pdid>
PD001220

> <targets>
{Others}

> <classes>
{muscle relaxant (skeletal),Others}

> <pubchem_cids>
{15459}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
   10.2855   -4.5094    0.0000 Cl  0  0
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7850   -7.5140    0.0000 C   0  0
    7.7855   -6.0140    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20409

> <plate>
PLATE 013

> <well>
B13

> <supplier_cmpd_name>
Mefexamide hydrochloride

> <ctcr_id>
1753

> <supplier_cmpd_id>
T0273

> <smiles>
Cl.CCN(CC)CCNC(=O)COc1ccc(OC)cc1

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A"
,"Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substra
te type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like S
PMs"}

> <broad_targets>
{}

> <broad_moa>
{"psychoactive drug"}

> <synonyms>
{RESTW21,"Mefexamide hydrochloride",UNII-M00ED8AW1S,UNIIM00ED8AW1S,3413-64-7,3413647,M00ED8AW1S,NCGC00094894-01,NCGC0009489401,"N-(2-(diethylamino)ethyl)-2-(4-methoxyphenoxy)acetamide hydrochloride","
N(2(diethylamino)ethyl)2(4methoxyphenoxy)acetamide hydrochloride",DSSTox_CID_25862,DSSToxCID25862,DSSTox-CID-25862,"DSSTox CID 25862",DSSTox_RID_81182,DSSToxRID81182,DSSTox-RID-81182,"DSSTox RID 81182
","N-(2-(DIETHYLAMINO)ETHYL)-2-(4-METHOXYPHENOXY)ACETAMIDE M","N(2(DIETHYLAMINO)ETHYL)2(4METHOXYPHENOXY)ACETAMIDE M",T0273,1501108,Prestw-215,MEFEXAMIDE}

> <pdid>
PD013237

> <targets>
{}

> <classes>
{"stimulant (central)"}

> <pubchem_cids>
{3083802,67108207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
   11.5012   -0.7502    0.0000 Na  0  3
    9.0012   -0.7502    0.0000 Na  0  3
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    6.5005   -2.2411    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    3.8964    0.7545    0.0000 O   0  5
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 O   0  5
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  5
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 13 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  CHG  6   1   1   2   1   7   1   8  -1  17  -1  21  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20410

> <plate>
PLATE 013

> <well>
B14

> <supplier_cmpd_name>
NXY-059

> <ctcr_id>
7547

> <supplier_cmpd_id>
T6201

> <smiles>
[Na+].[Na+].CC(C)(C)[N+](/[O-])=C/c1ccc(cc1[S]([O-])(=O)=O)[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XY05,"Disufenton sodium",Cerovive,168021-79-2,168021792,NXY-059,NXY059,"Nxy 059","Disufenton sodium (Cerovive)","168021-79-2 (sodium)","168021792 (sodium)",UNII-7M1J3HN9VO,UNII7M1J3HN9VO,"sodium (Z)-
4-((tert-butyloxidoazanylidene)methyl)benzene-1,3-disulfonate","sodium (Z)4((tertbutyloxidoazanylidene)methyl)benzene1,3disulfonate",7M1J3HN9VO,OKN-007,OKN007,"Cerovive (nxy-059)","Cerovive (nxy059)",
C11,S6002,NXY-059}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6440181,49867944}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0  1  0  0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
   11.7568   -2.4346    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
   12.3002   -4.9743    0.0000 O   0  0
   13.7670   -4.6601    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -0.8417   -6.7626    0.0000 Br  0  0
   -2.5981    1.5000    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
  2 13  1  1
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 26 21  1  0
 23 27  1  0
 18 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20411

> <plate>
PLATE 013

> <well>
B15

> <supplier_cmpd_name>
(R)-P7C3-Ome

> <ctcr_id>
13064

> <supplier_cmpd_id>
T1990

> <smiles>
C([C@@H](CNc1cc(ccc1)OC)O)n1c2ccc(cc2c2cc(ccc12)Br)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R)P7C3OM,(R)-P7C3-Ome,(R)P7C3Ome,1235481-43-2,1235481432,"(R)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(3-methoxyphenylamino)propan-2-ol","(R)1(3,6dibromo9Hcarbazol9yl)3(3methoxyphenylamino)propan2ol","(R)
-1-(3,6-dibromo-9H-carbazol-9-yl)-3-((3-methoxyphenyl)amino)propan-2-ol","(R)1(3,6dibromo9Hcarbazol9yl)3((3methoxyphenyl)amino)propan2ol",(2R)-1-(3,(2R)1(3,6-dibromocarbazol-9-yl)-3-(3-methoxyanilino)
propan-2-,6dibromocarbazol9yl)3(3methoxyanilino)propan2,T1990}

> <pdid>
PD056014

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1100216}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    2.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    1.2990    6.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    4.5000    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5981    7.5000    0.0000 C   0  0
   -1.2991    8.2500    0.0000 C   0  0  2  0  0  0
   -2.5982    9.0000    0.0000 C   0  0
   -1.2991    9.7500    0.0000 C   0  0  1  0  0  0
   -2.5982   10.5000    0.0000 C   0  0
   -0.0001   10.5000    0.0000 C   0  0  1  0  0  0
   -0.0001   12.0000    0.0000 O   0  0
    1.2990    9.7500    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 24 23  1  6
 24 10  1  0
 24 16  1  0
 12 25  1  0
 25  6  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20412

> <plate>
PLATE 013

> <well>
B16

> <supplier_cmpd_name>
Epifriedelanol

> <ctcr_id>
13065

> <supplier_cmpd_id>
T3768

> <smiles>
CC3(C)C[C@H]4[C@]5(C)CC[C@]1(C)[C@](C)(CC[C@]2(C)[C@@H](C)[C@@H](O)CC[C@H]12)[C@@]5(C)CC[C@@]4(C)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3768,Epifriedelanol}

> <pdid>
PD098916

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    4.0462   -9.4512    0.0000 C   0  0
    5.5130   -9.7654    0.0000 O   0  0
    6.5197   -8.6523    0.0000 C   0  0
    7.9869   -8.9644    0.0000 C   0  0
    8.9907   -7.8498    0.0000 C   0  0
    8.5274   -6.4231    0.0000 C   0  0
    7.0602   -6.1110    0.0000 C   0  0
    6.0564   -7.2256    0.0000 C   0  0
    6.5938   -4.6845    0.0000 N   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    3.3338    2.5831    0.0000 C   0  0
    5.4357    4.1102    0.0000 Br  0  0
    5.6608   -1.8315    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 11 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20413

> <plate>
PLATE 013

> <well>
B17

> <supplier_cmpd_name>
P7C3-A20

> <ctcr_id>
13066

> <supplier_cmpd_id>
T2423

> <smiles>
COc1cccc(c1)NCC(Cn1c2c(cc(cc2)Br)c2c1ccc(c2)Br)F

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7C3A2,P7C3-A20,P7C3A20,1235481-90-9,1235481909,"N-(3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline","N(3(3,6dibromo9Hcarbazol9yl)2fluoropropyl)3methoxyaniline",CHEMBL2442625,"123548
1-90-9 (free base)","1235481909 (free base)","N-(3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline","N(3(3,6dibromocarbazol9yl)2fluoropropyl)3methoxyaniline",9H-Carbazole-9-propanamine,9HC
arbazole9propanamine,3,6-dibr,6dibr,T2423}

> <pdid>
PD052443

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46853447}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3011   -0.7502    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 P   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3992    0.0004    0.0000 C   0  0
    6.4760   -0.7669    0.0000 O   0  0
    6.4773   -2.2669    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20414

> <plate>
PLATE 013

> <well>
B18

> <supplier_cmpd_name>
Demeton-s-methyl sulfone

> <ctcr_id>
13067

> <supplier_cmpd_id>
T1367

> <smiles>
CCS(=O)(=O)CCSP(=O)(OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EMETONSMETHYL SULFON","Demeton-S-methyl sulfone","DemetonSmethyl sulfone",Demeton-S-methylsulphon,DemetonSmethylsulphon,17040-19-6,17040196,Demeton-S-methylsulfone,DemetonSmethylsulfone,"Isometasyst
ox sulfone",Dioxydemeton-S-methyl,DioxydemetonSmethyl,Demeton-S-methylsulfon,DemetonSmethylsulfon,"Isomethylsystox sulfone",Demeton-S-methyl-sulfon,Demeton-S-methyl-sulpho,DemetonSmethylsulpho,T1367,"
Demeton-s-methyl sulfone"}

> <pdid>
PD055617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{28213}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20415

> <plate>
PLATE 013

> <well>
B19

> <supplier_cmpd_name>
2-Aminoheptane

> <ctcr_id>
13068

> <supplier_cmpd_id>
T0359

> <smiles>
CCCCCC(C)N

> <pd_targets>
{OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AMINOHEPTAN,2-AMINOHEPTANE,2AMINOHEPTANE,tuaminoheptane,123-82-0,123820,2-Heptanamine,2Heptanamine,2-Heptylamine,2Heptylamine,heptan-2-amine,heptan2amine,1-Methylhexylamine,1Methylhexylamine,Heptamin
e,Tuamine,Heptin,Heptedrine,Tuaminoheptan,Rineptil,Rineptyl,Methyl-n-hexylamine,Methylnhexylamine,"Armeen L-7","Armeen L7",Tuaminoheptanum,sec-Heptanamine,secHeptanamine,Hexyl,T0359,2-Aminoheptane}

> <pdid>
PD012076

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5603}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    5.0987   -4.8800    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8725   -9.7587    0.0000 O   0  0
   -2.5691  -10.5028    0.0000 C   0  0
   -1.2740   -9.7460    0.0000 C   0  0
   -2.5766   -9.0028    0.0000 C   0  0
   -2.5608  -12.0036    0.0000 C   0  0
   -3.8559  -12.7603    0.0000 O   0  5
   -1.2581  -12.7472    0.0000 O   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
  8 26  2  0
 26  3  1  0
M  CHG  2   1   1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20416

> <plate>
PLATE 013

> <well>
B20

> <supplier_cmpd_name>
Efaproxiral Sodium

> <ctcr_id>
5935

> <supplier_cmpd_id>
T6482

> <smiles>
[Na+].Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C([O-])=O)cc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Efaproxiral sodium",170787-99-2,170787992,"RSR13 SODIUM","Efaproxiral (sodium)",UNII-3L83QP52XI,UNII3L83QP52XI,"Efaproxiral sodium (USAN)",3L83QP52XI,"170787-99-2 (sodium)","170787992 (sodium)",Efap
roxyn,"Efaproxiral sodium, 98","Efaproxiral  Sodium","RSR 13 sodium",sodium;2-(4-(2-(3,sodium;2(4(2(3,5-dimeth,5dimeth,T6482,S4263,"Efaproxiral Sodium"}

> <pdid>

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{2725048}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   15.4942    1.5050    0.0000 C   0  0
   14.1962    0.7531    0.0000 O   0  0
   12.8949    1.5009    0.0000 C   0  0
   12.8949    3.0009    0.0000 C   0  0
   14.1940    3.7509    0.0000 C   0  0
   11.5959    3.7509    0.0000 C   0  0
   11.5959    5.2509    0.0000 O   0  0
   10.2969    3.0009    0.0000 C   0  0
   10.2969    1.5009    0.0000 C   0  0
    8.9978    0.7509    0.0000 O   0  3
    8.9978   -0.7491    0.0000 C   0  0
   10.2969   -1.4991    0.0000 C   0  0
   11.5959   -0.7491    0.0000 C   0  0
   11.5959    0.7509    0.0000 C   0  0
    7.6982   -1.4995    0.0000 C   0  0
    6.3978   -0.7516    0.0000 C   0  0
    5.1000   -1.5037    0.0000 C   0  0
    5.1024   -3.0037    0.0000 C   0  0
    6.4026   -3.7516    0.0000 C   0  0
    7.7004   -2.9996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 19 14  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20417

> <plate>
PLATE 013

> <well>
B21

> <supplier_cmpd_name>
Dracorhodin perochlorate

> <ctcr_id>
13069

> <supplier_cmpd_id>
T2S2043

> <smiles>
OCl(=O)(=O)=O.COc1c(C)c(O)cc2[o+]c(ccc12)-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2S2043,"Dracorhodin perochlorate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797053}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -2.5184    2.7456    0.0000 C   0  0
   -3.6589    3.7199    0.0000 C   0  0
   -3.3852    5.1945    0.0000 C   0  0
   -1.9712    5.6951    0.0000 C   0  0
   -0.8306    4.7209    0.0000 C   0  0
   -1.1041    3.2460    0.0000 C   0  0
   -1.6978    7.1700    0.0000 O   0  0
   -4.5257    6.1688    0.0000 O   0  0
   -5.0729    3.2193    0.0000 O   0  0
   -5.3464    1.7444    0.0000 C   0  0
   -4.2058    0.7701    0.0000 C   0  0
   -4.4790   -0.7050    0.0000 C   0  0
   -5.8930   -1.2056    0.0000 C   0  0
   -7.0335   -0.2313    0.0000 C   0  0
   -6.7600    1.2435    0.0000 C   0  0
   -7.9007    2.2176    0.0000 O   0  0
   -8.4475   -0.7319    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 13 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20418

> <plate>
PLATE 013

> <well>
B22

> <supplier_cmpd_name>
Gallein

> <ctcr_id>
13070

> <supplier_cmpd_id>
T3040

> <smiles>
c1ccc2c(c1)C(=O)OC12c2c(c(c(cc2)O)O)Oc2c1ccc(c2O)O

> <pd_targets>
{GNB1,GNG2}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gallein,2103-64-2,2103642,"Alizarin violet",Pyrogallolphthalein,"3',4',5',6'-Tetrahydroxy-3H-spiro(isobenzofuran-1,9'-xanthen)-3-one","3',4',5',6'Tetrahydroxy3Hspiro(isobenzofuran1,9'xanthen)3one","M
ordant violet 25","C.I. Mordant Violet 25","4,5-Dihydroxyfluorescein","4,5Dihydroxyfluorescein","Pyrogallol phthalein",Callein,"Alizarine violet",T3040}

> <pdid>
PD015789

> <targets>
{G¦Â¦Ã}

> <classes>
{Others}

> <pubchem_cids>
{73685}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1938   -3.0126    0.0000 C   0  0
    5.2015   -1.5126    0.0000 C   0  0
    6.5043   -0.7692    0.0000 C   0  0
    7.7996   -1.5257    0.0000 C   0  0
    7.7920   -3.0257    0.0000 C   0  0
    6.4892   -3.7691    0.0000 C   0  0
    2.5796   -7.5047    0.0000 C   0  0
    1.2791   -8.2524    0.0000 C   0  0
    1.2763   -9.7524    0.0000 C   0  0
    2.5740  -10.5048    0.0000 C   0  0
    2.5712  -12.0048    0.0000 C   0  0
    3.8744   -9.7573    0.0000 C   0  0
    3.8772   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20419

> <plate>
PLATE 013

> <well>
C3

> <supplier_cmpd_name>
SBC-110736

> <ctcr_id>
13071

> <supplier_cmpd_id>
T4524

> <smiles>
O=C(c1ccc(NC(C)=O)cc1)N3CCN(CC3c2ccccc2)c4ccc(C)cc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BC11073,SBC-110736,SBC110736,1629166-02-4,1629166024,SBC-1107326,SBC1107326,N-(4-(2-Phenyl-4-p-tolyl-piperazine-1-carbonyl)-phenyl)-acetamide,N(4(2Phenyl4ptolylpiperazine1carbonyl)phenyl)acetamide,SC
HEMBL19971958,BCP30128,EX-A2194,EXA2194,CS-6867,CS6867,HY-101832,HY101832,"SBC 110736; SBC110736",N-(4-(2-phenyl-4-(p-tolyl)piperazine-1-carbonyl)phenyl)a,N(4(2phenyl4(ptolyl)piperazine1carbonyl)pheny
l)a,T4524}

> <pdid>
PD063705

> <targets>
{PCSK9}

> <classes>
{Others}

> <pubchem_cids>
{78425817}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    3.7540   -0.1415    0.0000 O   0  0
    2.9474    2.3287    0.0000 C   0  0  2  0  0  0
    4.3738    2.7955    0.0000 C   0  0  1  0  0  0
    5.4903    1.7938    0.0000 C   0  0
    4.6835    4.2632    0.0000 O   0  0
    1.8309    3.3305    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.7701   -4.8981    0.0000 C   0  0  2  0  0  0
    3.2604   -5.0516    0.0000 C   0  0
    4.1391   -3.8359    0.0000 O   0  0
    3.8747   -6.4210    0.0000 N   0  0
    5.3676   -6.5747    0.0000 C   0  0  1  0  0  0
    6.2493   -5.3601    0.0000 C   0  0  1  0  0  0
    5.6382   -3.9902    0.0000 C   0  0
    7.7412   -5.5153    0.0000 O   0  0
    5.9819   -7.9440    0.0000 C   0  0
    7.4740   -8.0976    0.0000 O   0  0
    5.1032   -9.1597    0.0000 N   0  0
    0.7625   -6.0093    0.0000 C   0  0
   -0.6056   -5.3944    0.0000 C   0  0
   -0.4436   -3.9032    0.0000 C   0  0
  1  2  2  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  7 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20420

> <plate>
PLATE 013

> <well>
C4

> <supplier_cmpd_name>
Rapastinel

> <ctcr_id>
13072

> <supplier_cmpd_id>
T3407

> <smiles>
C(=O)([C@H]1N(C(=O)[C@H]([C@@H](C)O)N)CCC1)N1[C@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)CCC1

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{Rapastinel,117928-94-6,117928946,GLYX-13,GLYX13,"GLYX 13",UNII-6A1X56B95E,UNII6A1X56B95E,"L-Threoninamide, L-threonyl-L-prolyl-L-prolyl-","LThreoninamide, LthreonylLprolylLprolyl","GLYX-13 trifluoroa
cetate","GLYX13 trifluoroacetate",6A1X56B95E,TPPT-amide,TPPTamide,"GLYX-13 peptide","GLYX13 peptide","Rapastinel (USAN:INN)",GLYX13;Rapastinel,Rapastinel(GLYX-13),Rapastinel(GLYX13),R,T3407}

> <pdid>
PD070040

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14539800}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20421

> <plate>
PLATE 013

> <well>
C5

> <supplier_cmpd_name>
BQU57

> <ctcr_id>
13073

> <supplier_cmpd_id>
T2267

> <smiles>
Cc1nn(c2c1C(C(=C(O2)N)C#N)c1ccc(cc1)C(F)(F)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BQU57,1637739-82-2,1637739822,BQU-57,C16H13F3N4O,"BQU 57",CHEMBL3927655,SCHEMBL17422155,AOB6979,SYN5161,BCP16865,EX-A2352,EXA2352,MFCD28902198,s7607,AKOS026750401,CCG-267849,CCG267849,CS-5110,CS5110,
NCGC00378431-01,NCGC0037843101,NCGC00378431-08,NCGC0037843108,NCGC00378431-09,NCGC0037843109,AS-16521,AS16521,HY-12875,HY12875,T2267}

> <pdid>
PD012801

> <targets>
{Ral}

> <classes>
{Others}

> <pubchem_cids>
{77845606}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    1.2873   -5.2494    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7906   -3.0071    0.0000 F   0  0
    2.5952   -6.0101    0.0000 O   0  0
    2.5973   -7.5110    0.0000 C   0  0
    1.3009   -8.2656    0.0000 C   0  0
    1.3061   -9.7656    0.0000 C   0  0
    2.6078  -10.5110    0.0000 C   0  0
    3.9042   -9.7565    0.0000 C   0  0
    3.8990   -8.2565    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20422

> <plate>
PLATE 013

> <well>
C6

> <supplier_cmpd_name>
DAA1106

> <ctcr_id>
13074

> <supplier_cmpd_id>
T3173

> <smiles>
CC(=O)N(Cc1c(ccc(c1)OC)OC)c1c(ccc(c1)F)Oc1ccccc1

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{TSPO}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{DAA-1106,DAA1106,220551-92-8,220551928,CHEMBL63064,UNII-3A8IVT5Q3P,UNII3A8IVT5Q3P,3A8IVT5Q3P,"N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N(2,5dimethoxybenzyl)N(5fluoro2phenoxyphe
nyl)acetamide","N-((2,5-dimethoxyphenyl)methyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N((2,5dimethoxyphenyl)methyl)N(5fluoro2phenoxyphenyl)acetamide",C23H22FNO4,N-((2,N((2,5-Dimethoxyphenyl)methyl),
5Dimethoxyphenyl)methyl),T3173}

> <pdid>
PD056460

> <targets>
{"Peripheral benzodiazepine receptor ligand"}

> <classes>
{Others}

> <pubchem_cids>
{10430788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 82 88  0  0  1  0            999 V2000
   -9.8500   -0.3900    0.0000 C   0  0
   -8.0200   -0.1500    0.0000 N   0  0
   -8.2600    1.6200    0.0000 C   0  0  1  0  0  0
   -9.6900    1.9700    0.0000 C   0  0  2  0  0  0
  -10.5000    0.9400    0.0000 C   0  0  1  0  0  0
  -11.9916    1.0986    0.0000 C   0  0
  -10.1792    3.3880    0.0000 O   0  0
   -7.0800    2.6900    0.0000 C   0  0
   -7.4213    4.1507    0.0000 O   0  0
   -5.5000    2.2400    0.0000 N   0  0
   -4.6900    3.6100    0.0000 C   0  0  1  0  0  0
   -3.0500    3.7400    0.0000 C   0  0  1  0  0  0
   -1.9800    2.4800    0.0000 C   0  0
   -0.5400    3.2500    0.0000 C   0  0  1  0  0  0
    0.4500    2.2900    0.0000 C   0  0
   -0.0753    0.8850    0.0000 O   0  0
    2.4700    2.4000    0.0000 N   0  0
    3.3800    0.4600    0.0000 C   0  0  1  0  0  0
    4.8070    0.0191    0.0000 C   0  0  2  0  0  0
    5.9104    1.0352    0.0000 O   0  0
    5.1358   -1.4444    0.0000 C   0  0
    2.2700   -0.4300    0.0000 C   0  0
    0.9651    0.3098    0.0000 O   0  0
    2.0200   -2.2500    0.0000 N   0  0
    3.4400   -2.7700    0.0000 C   0  0
    3.3200   -4.4300    0.0000 C   0  0  1  0  0  0
    1.6300   -4.4300    0.0000 C   0  0
    0.6300   -3.1600    0.0000 C   0  0  1  0  0  0
   -0.1300   -4.3000    0.0000 C   0  0
    0.7323   -5.5274    0.0000 O   0  0
   -1.7500   -4.7000    0.0000 N   0  0
   -3.2700   -4.4300    0.0000 C   0  0  1  0  0  0
   -4.1022   -5.6859    0.0000 C   0  0  1  0  0  0
   -3.4358   -7.0307    0.0000 C   0  0  2  0  0  0
   -4.2664   -8.2807    0.0000 C   0  0
   -3.6023   -9.6257    0.0000 C   0  0
   -4.4350  -10.8734    0.0000 C   0  0
   -5.9319  -10.7760    0.0000 C   0  0
   -6.5960   -9.4311    0.0000 C   0  0
   -5.7633   -8.1834    0.0000 C   0  0
   -6.7646  -12.0237    0.0000 O   0  0
   -1.9388   -7.1254    0.0000 O   0  0
   -5.5992   -5.5912    0.0000 O   0  0
   -4.1200   -3.5100    0.0000 C   0  0
   -3.1603   -2.3572    0.0000 O   0  0
   -5.7500   -2.4800    0.0000 N   0  0
   -7.3800   -2.8600    0.0000 C   0  0  2  0  0  0
   -8.4900   -1.6700    0.0000 C   0  0
   -9.9521   -2.0052    0.0000 O   0  0
   -7.8295   -4.2904    0.0000 C   0  0  1  0  0  0
   -9.2938   -4.6157    0.0000 C   0  0
   -6.8160   -5.3961    0.0000 O   0  0
    4.3417   -5.5282    0.0000 O   0  0
   -0.2838    4.7260    0.0000 N   0  0
   -1.4345    5.6895    0.0000 C   0  0
   -2.3737    5.3461    0.0000 O   0  0
   -1.1765    7.1679    0.0000 C   0  0
   -2.3252    8.1326    0.0000 C   0  0
   -2.0643    9.6097    0.0000 C   0  0
   -0.6546   10.1223    0.0000 C   0  0
    0.4942    9.1577    0.0000 C   0  0
    0.2333    7.6806    0.0000 C   0  0
   -0.3935   11.6001    0.0000 C   0  0
   -1.5407   12.5666    0.0000 C   0  0
   -1.2775   14.0433    0.0000 C   0  0
    0.1330   14.5537    0.0000 C   0  0
    1.2803   13.5873    0.0000 C   0  0
    1.0170   12.1106    0.0000 C   0  0
    0.3965   16.0311    0.0000 C   0  0
   -0.7492   16.9994    0.0000 C   0  0
   -0.4836   18.4757    0.0000 C   0  0
    0.9277   18.9839    0.0000 C   0  0
    2.0734   18.0157    0.0000 C   0  0
    1.8078   16.5394    0.0000 C   0  0
    1.1965   20.4604    0.0000 O   0  0
    2.6093   20.9668    0.0000 C   0  0
    2.8781   22.4434    0.0000 C   0  0
    4.2909   22.9497    0.0000 C   0  0
    4.5597   24.4263    0.0000 C   0  0
    5.9718   24.9324    0.0000 C   0  0
   -2.6663    4.6634    0.0000 O   0  0
   -5.4842    4.8825    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  4  7  1  6
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  6
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  6
 28 24  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 34 42  1  1
 33 43  1  1
 32 44  1  0
 44 45  2  0
 44 46  1  0
 47 46  1  1
 47 48  1  0
 48  2  1  0
 48 49  2  0
 47 50  1  0
 50 51  1  6
 50 52  1  0
 26 53  1  6
 14 54  1  6
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 60 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 63  1  0
 66 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 69  1  0
 72 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 12 81  1  6
 11 82  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20423

> <plate>
PLATE 013

> <well>
C7

> <supplier_cmpd_name>
Anidulafungin

> <ctcr_id>
11340

> <supplier_cmpd_id>
T6088

> <smiles>
C1N2[C@@H]([C@H]([C@H]1C)O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H]([C@@H]([C@H](c1ccc(cc1)O)O)O)C(=O)N[C@H](C2=O)[C@@H](C)O)O)NC(=O)c1ccc(cc1)c1ccc(cc1)c1
ccc(cc1)OCCCCC)O)O

> <pd_targets>
{CYP2C8,REP,GSC1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C8"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Anti-infective targets","CYP2 family: drug metabolising subset","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","SARS-CoV Infections","Cytochrome P450 - arranged by substrate type","SARS-CoV-2 Infection",
Xenobiotics,"SARS-CoV-2 Genome Replication and Transcription","CYP2E1 reactions","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"fungal 1","3-beta-D-glucan synthase inhibitor"}

> <synonyms>
{Anidulafungin,Eraxis,166663-25-8,166663258,Ecalta,UNII-9HLM53094I,UNII9HLM53094I,"Anidulafungin (LY303366)",VER-002,VER002,CHEBI:55346,LY-303366,LY303366,9HLM53094I,V-Echinocandin,VEchinocandin,Anidu
lafungina,Anidulafungine,Anidulafunginum,"Anidulafungin (USAN:INN:BAN)",C58H73N7O17,SCHE,T6088}

> <pdid>
PD010079

> <targets>
{"glucan synthase"}

> <classes>
{Others}

> <pubchem_cids>
{166548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 11 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20424

> <plate>
PLATE 013

> <well>
C8

> <supplier_cmpd_name>
Cytosporone B

> <ctcr_id>
13075

> <supplier_cmpd_id>
T3976

> <smiles>
CCCCCCCC(=O)c1c(cc(cc1CC(=O)OCC)O)O

> <pd_targets>
{NR4A1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 4 group A","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","PI3K/AKT Signaling in Cancer","Constitutive Signaling by AKT1 E17K in Cancer"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CYTOSPORONE B",321661-62-5,321661625,"Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate","Ethyl 2(3,5dihydroxy2octanoylphenyl)acetate","Csn-B;Dothiorelone G","CsnB;Dothiorelone G","ethyl 3,5-dihydroxy
-2-(1-oxooctyl)-benzeneacetate","ethyl 3,5dihydroxy2(1oxooctyl)benzeneacetate","(3,5-Dihydroxy-2-octanoyl-phenyl)-acetic acid ethyl ester","(3,5Dihydroxy2octanoylphenyl)acetic acid ethyl ester","dothi
orelone G",Csn-B,CsnB,ethyl,T3976,"Cytosporone B"}

> <pdid>
PD017666

> <targets>
{Nur77}

> <classes>
{Others}

> <pubchem_cids>
{10687292}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 N   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    1.2973   -2.2519    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
    7.7881   -6.0127    0.0000 O   0  0
    9.0876   -5.2636    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20425

> <plate>
PLATE 013

> <well>
C9

> <supplier_cmpd_name>
HMN-154

> <ctcr_id>
13076

> <supplier_cmpd_id>
T4025

> <smiles>
c1(c(cccc1)/C=C/c1ccncc1)NS(=O)(=O)c1ccc(cc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MN15,HMN-154,HMN154,173528-92-2,173528922,(E)-4-(2-(2-(N-(4-Methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine,(E)4(2(2(N(4Methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine,"Benzenesulfonamide, 
4-methoxy-N-(2-((1E)-2-(4-pyridinyl)ethenyl)phenyl)-","Benzenesulfonamide, 4methoxyN(2((1E)2(4pyridinyl)ethenyl)phenyl)","Hmn 154",4-methoxy-N-(2-((E)-2-pyridin-4-ylethenyl)phenyl)benzenesulfonamide,4
methoxyN(2((E)2pyridin4ylethenyl)phenyl)benzenesulfonamide,(E),T4025}

> <pdid>
PD064954

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6366736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    7.7794  -12.0195    0.0000 S   0  0
    9.0769  -12.7722    0.0000 O   0  0
    7.7766  -13.5195    0.0000 O   0  0
    6.4791  -12.7673    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20426

> <plate>
PLATE 013

> <well>
C10

> <supplier_cmpd_name>
Selexipag

> <ctcr_id>
11209

> <supplier_cmpd_id>
T3216

> <smiles>
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)c1cnc(c(n1)c1ccccc1)c1ccccc1

> <pd_targets>
{PTGIR,PTGDR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{PTGIR}

> <broad_moa>
{"IP1 prostacyclin receptor agonist","platelet aggregation inhibitor"}

> <synonyms>
{Selexipag,475086-01-2,475086012,NS-304,NS304,Uptravi,ACT-293987,ACT293987,"NS 304",UNII-5EXC0E384L,UNII5EXC0E384L,"ACT 293987",5EXC0E384L,NS-304;ACT-293987,NS304;ACT293987,"Selexipag (USAN:INN)","Upt
ravi (TN)",NS-304(Selexipag),NS304(Selexipag),Selexipag(NS-304),Selexipag(NS304),"Selexipag (JAN/USAN/INN)",SCHEMBL674122,CHEMB,T3216}

> <pdid>
PD008958

> <targets>
{Prostacyclin receptor,Prostaglandin Receptor}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{9913767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 B   0  0
    3.6065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20427

> <plate>
PLATE 013

> <well>
C11

> <supplier_cmpd_name>
AN2718

> <ctcr_id>
13077

> <supplier_cmpd_id>
T4040

> <smiles>
c12c(ccc(c1)Cl)B(OC2)O

> <pd_targets>
{CDC60,CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Ligase,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleuk
ins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{N271,174672-06-1,174672061,AN2718,AN-2718,"5-chloro-1-hydroxy-3H-2,1-benzoxaborole","5chloro1hydroxy3H2,1benzoxaborole","5-chlorobenzo(c)(1,2)oxaborol-1(3h)-ol","5chlorobenzo(c)(1,2)oxaborol1(3h)ol",
"5-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole","5chloro1,3dihydro1hydroxy2,1benzoxaborole",UNII-810U6C2DGG,UNII810U6C2DGG,"5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol","5chloro1,3dihydro2,1benzoxab
orol1ol",2,1-Benzoxaborole,1Benzoxaborole,5-chlo,5chlo}

> <pdid>
PD009394

> <targets>
{"leucyl-tRN/A synthetase"}

> <classes>
{Others}

> <pubchem_cids>
{11845944}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 N   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20428

> <plate>
PLATE 013

> <well>
C12

> <supplier_cmpd_name>
Moxonidine

> <ctcr_id>
3011

> <supplier_cmpd_id>
T1028

> <smiles>
COc1nc(C)nc(Cl)c1NC2=NCCN2

> <pd_targets>
{PMP22,TDP1,ALOX15,ADRA2C,LMNA,ADRA2B,ADRA2A,NISCH,CHRM1,HTR1A}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A G
PCR)","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,Adrenoceptors,"Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Cell Cycle","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR",Mitotic,"EG
R2 and SOX10-mediated initiation of Schwann cell myelination","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","M Phase","Biosynthes
is of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of DPAn-
3-derived protectins and resolvins",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"imidazoline receptor agonist"}

> <synonyms>
{MOXONIDINE,75438-57-2,75438572,Norcynt,Nucynt,Cynt,Physiotens,"BE 5895",BDF5895,UNII-CC6X0L40GW,UNIICC6X0L40GW,"BDF 5895",Lomox,"LY 326869",4-chloro-N-imidazolidin-2-ylidene-6-methoxy-2-methylpyrimid
in-5-amine,4chloroNimidazolidin2ylidene6methoxy2methylpyrimidin5amine,CC6X0L40GW,CHEMBL19236,CHEBI:7009,BDF5896,4-Chloro-5-(2-im,4Chloro5(2im,Prestw-1016,Moxonidine}

> <pdid>
PD008988

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4810}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
   12.7120    0.6826    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.5076    1.7335    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  6 10  1  1
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20429

> <plate>
PLATE 013

> <well>
C13

> <supplier_cmpd_name>
Clindamycin

> <ctcr_id>
7242

> <supplier_cmpd_id>
T6447

> <smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <pd_targets>
{AMPC,L3MBTL1,ALDH1A1,RPLA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Oxidoreductase,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","Generic Transcription Pathway","Phase I - Functionalization of compounds","Transcriptional Regu
lation by TP53","Ethanol oxidation","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{clindamycin,SCHEMBL22364342,s2830,NCGC00386172-02,NCGC0038617202,AB01274742-01,AB0127474201,AB01274742_02,AB0127474202,AB01274742-02,"AB01274742 02",AB01274742_03,AB0127474203,AB01274742-03,"AB012747
42 03","Clindamycin, Antibiotic for Culture Media Use Only",W-107799,W107799,S2830,"Clindamycin HCl",Clindamycin}

> <pdid>
PD009752

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{53245639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.2120   -5.3685    0.0000 C   0  0
    1.9985   -6.2502    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4771   -3.7707    0.0000 C   0  0
   -1.7562   -3.1504    0.0000 C   0  0
   -1.6001   -4.6423    0.0000 C   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    5.7127   -3.2367    0.0000 O   0  0
    7.0120   -2.4871    0.0000 P   0  0
    8.3113   -3.2367    0.0000 O   0  0
    7.0120   -0.9871    0.0000 O   0  0
    7.0120   -3.9871    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20430

> <plate>
PLATE 013

> <well>
C14

> <supplier_cmpd_name>
Rilmenidine Phosphate

> <ctcr_id>
11249

> <supplier_cmpd_id>
T6641

> <smiles>
C1CC1C(C1CC1)NC1=NCCO1.OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rilmenidine phosphate",85409-38-7,85409387,"Rilmenidine dihydrogen phosphate","Rilmenidine (Phosphate)",UNII-59QD64Q32M,UNII59QD64Q32M,"S 3341-3","S 33413",59QD64Q32M,"N-(dicyclopropylmethyl)-4,5-di
hydro-1,3-oxazol-2-amine;phosphoric acid","N(dicyclopropylmethyl)4,5dihydro1,3oxazol2amine;phosphoric acid",2-Oxazolamine,2Oxazolamine,N-(dicyc,N(dicyc,T6641,"Rilmenidine Phosphate"}

> <pdid>

> <targets>
{"I(1) imidazoline receptor"}

> <classes>
{Others}

> <pubchem_cids>
{198614}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 C   0  0
   -0.0469  -11.9945    0.0000 C   0  0
   -1.3503  -12.7386    0.0000 C   0  0
   -1.3586  -14.2394    0.0000 C   0  0
   -2.6620  -14.9834    0.0000 N   0  0
   -2.6702  -16.4842    0.0000 C   0  0
   -3.9736  -17.2283    0.0000 C   0  0
   -3.9819  -18.7283    0.0000 C   0  0
   -3.9571  -14.2267    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    8.9938   -8.2394    0.0000 C   0  0
    7.6946   -8.9890    0.0000 O   0  0
   10.2938   -8.9894    0.0000 C   0  0
   11.5938   -8.2394    0.0000 C   0  0
   12.8938   -8.9894    0.0000 C   0  0
   14.1931   -8.2398    0.0000 O   0  0
   12.8938  -10.4894    0.0000 O   0  0
    8.9938   -6.7394    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  1  0
 11 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29 36  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20431

> <plate>
PLATE 013

> <well>
C15

> <supplier_cmpd_name>
Ro 48-8071 fumarate

> <ctcr_id>
13078

> <supplier_cmpd_id>
T1771

> <smiles>
c1(C(=O)c2ccc(cc2)Br)c(cc(cc1)OCCCCCCN(CC=C)C)F.C(=O)(/C=C/C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O 488071 FUMARAT","Ro 48-8071 fumarate","Ro 488071 fumarate",189197-69-1,189197691,"Ro 48-8071 (fumarate)","Ro 488071 (fumarate)",189197-69-1(fumarate),189197691(fumarate),CHEMBL324162,MFCD05865242,
Ro48-8071fumarate,Ro488071fumarate,"Ro48-8071 fumarate","Ro488071 fumarate","Ro-48-8071 fumarate",SCHEMBL3189902,SCHEMBL4437311,C23H27BrFNO2.C4H4O4,EX-A532,EXA532,CHEBI:10,T1771}

> <pdid>

> <targets>
{"Oxidosqualene cyclase"}

> <classes>
{Others}

> <pubchem_cids>
{9959583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992   -0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20432

> <plate>
PLATE 013

> <well>
C16

> <supplier_cmpd_name>
4-Pentynoic acid

> <ctcr_id>
13079

> <supplier_cmpd_id>
T0580

> <smiles>
OC(=O)CCC#C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PENTYNOIC ACI","4-PENTYNOIC ACID","4PENTYNOIC ACID","Pent-4-ynoic acid","Pent4ynoic acid",6089-09-4,6089094,"Propargylacetic acid","Pent-4-yn-1-oic acid","Pent4yn1oic acid","4-Pentynoic acid, 95","4
Pentynoic acid, 95",MFCD00004407,4-pentynoicacid,4pentynoicacid,"pent4-ynoic acid","pent4ynoic acid","EINECS 228-028-0","EINECS 2280280","zlchem 796",PubChem3491,"BRN 1742047",ACMC-1AZ7D,ACMC1AZ7D,M,T
0580,"4-Pentynoic acid"}

> <pdid>
PD055403

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22464}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20433

> <plate>
PLATE 013

> <well>
C17

> <supplier_cmpd_name>
1-Deoxynojirimycin

> <ctcr_id>
11876

> <supplier_cmpd_id>
T3675

> <smiles>
C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

> <pd_targets>
{MGAM2,KLRB1A,TREH,SI,LCT,CBG-1,FUCA1,AGL,GANAB,GAA,MGAM,GLB1,TRES,BGLA,GBA,MAL12,GLA,GBA2,GBA3,LOX,GANC,MAN1,THRB,ALOX15,ALDH1A1,CYP2C19,LEF,KMT2A,MEN1,LACZ,AGLC,PYGL,PYGM,MAN2A1,SGA1,MAL62,MAN2C1,MA
NBA,MAN1B1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase,Oxidoreductase,"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone
 receptor subfamily 1 group A member 2","Epigenetic regulator","Cytochrome P450",Protease,Reader,"Cytochrome P450 family 2","Metallo protease",Bromodomain,"Cytochrome P450 family 2C","Metallo protease
 MAE clan","Cytochrome P450 2C19","Metallo protease M34 family",Transferase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","1.4.3.13 Lysyl oxidases",Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors","Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP2 family: drug
 metabolising subset"}

> <pathway_reactome>
{Disease,"Metabolism of proteins",Metabolism,"Digestion and absorption","Extracellular matrix organization","Diseases of metabolism","Post-translational protein modification","Metabolism of carbohydra
tes","Infectious disease",Digestion,"Metabolism of lipids","Collagen formation","Diseases of carbohydrate metabolism","Asparagine N-linked glycosylation","Glycogen metabolism","SARS-CoV Infections","D
igestion of dietary carbohydrate","Sphingolipid metabolism","Assembly of collagen fibrils and other multimeric structures","Intestinal saccharidase deficiencies","Transport to the Golgi and subsequent
 modification","Glycogen breakdown (glycogenolysis)","SARS-CoV-1 Infection","Glycogen storage diseases","Glycosphingolipid metabolism","Crosslinking of collagen fibrils","N-glycan antennae elongation 
in the medial/trans-Golgi","Translation of structural proteins","Glycogen storage disease type II (GAA)","Reactions specific to the complex N-glycan synthesis pathway","Maturation of spike protein",SU
MOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functional
ization of compounds","Uptake and actions of bacterial toxins","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchari
de","LLO) and transfer to a nascent protein","Synthesis of substrates in N-glycan biosythesis","Sialic acid metabolism","SARS-CoV-2 Infection","Immune System","Innate Immune System","Neutrophil degran
ulation"}

> <broad_targets>
{MAN2A1}

> <broad_moa>
{"alpha mannosidase inhibitor"}

> <synonyms>
{DEOXYNOJIRIMYCI,1-DEOXYNOJIRIMYCIN,1DEOXYNOJIRIMYCIN,19130-96-2,19130962,DUVOGLUSTAT,Moranoline,deoxynojirimycin,"(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol","(2R,3R,4R,5S)2(hydroxymethyl)
piperidine3,4,5triol","1,5-Deoxy-1,5-imino-D-mannitol","1,5Deoxy1,5iminoDmannitol",Moranolin,"1,5-Dideoxy-1,5-imino-D-glucitol","1,5Dideoxy1,5iminoDglucitol",UNII-FZ56898FLE,UNIIFZ56898FLE,C6H13NO4,D-
1-deo,D1deo,T3675,1-Deoxynojirimycin}

> <pdid>
PD007012

> <targets>
{¦Â-glycosidase}

> <classes>
{Others}

> <pubchem_cids>
{29435}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    1.2637  -11.2496    0.0000 C   0  0
    2.5802   -8.9697    0.0000 C   0  0
    0.0008   -9.0004    0.0000 C   0  0
    1.3003   -8.2512    0.0000 O   0  0
    0.0003  -10.5004    0.0000 O   0  0
    0.0007   -4.4996    0.0000 C   0  0
    0.0017   -2.9996    0.0000 O   0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -2.7502    0.4571    0.0000 C   0  0
   -3.2638   -0.9522    0.0000 O   0  0
   -3.7143    1.6063    0.0000 O   0  0
   -1.2623    2.2495    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  1  0  0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6159    7.4949    0.0000 O   0  0
    5.2088    5.9860    0.0000 O   0  0
    5.1977    2.9829    0.0000 C   0  0
    5.1903    1.4829    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  3
 19 20  1  0
 21 20  1  1
 21  8  1  0
 21 22  1  0
 22  1  1  0
 22  5  1  0
 22 23  1  1
 15 24  1  0
 15 25  1  0
 12 26  1  1
 26 27  2  0
 26 28  1  0
  9 29  1  6
 29 30  1  0
  8 31  1  1
  4 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  1
  3 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
  2 48  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20435

> <plate>
PLATE 013

> <well>
C19

> <supplier_cmpd_name>
Tenuifolin

> <ctcr_id>
13080

> <supplier_cmpd_id>
T3769

> <smiles>
C1[C@@H]([C@@H]([C@]([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CCC(C[C@H]5C4=CC[C@@H]3[C@@]12C)(C)C)C(=O)O)CO)C)(C(=O)O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tenuifolin,20183-47-5,20183475,SCHEMBL4025429,HMS3886D16,HY-N0702,HYN0702,s9087,AKOS037514857,ZINC252482242,CCG-270367,CCG270367,CS-0009718,CS0009718,T3769}

> <pdid>
PD065263

> <targets>
{Others,AChE,Beta-secretase}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{21588226}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 60 66  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 N   0  0
    5.2004    2.9933    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 N   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 N   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 N   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 N   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 25 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 35 45  1  0
 45  4  1  0
 45 46  1  1
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20436

> <plate>
PLATE 013

> <well>
C20

> <supplier_cmpd_name>
Inositol nicotinate

> <ctcr_id>
11386

> <supplier_cmpd_id>
T4509

> <smiles>
O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1

> <pd_targets>
{HCAR3,HCAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Inositol niacinate","Inositol nicotinate","inositol hexanicotinate",6556-11-2,6556112,Hexanicotol,Dilexpal,"myo-Inositol hexanicotinate","myoInositol hexanicotinate",Mesotal,"Hexanicotinoyl inositol
",Hamovannad,"Win 9154","cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate","cyclohexane1,2,3,4,5,6hexayl hexanicotinate",T4509}

> <pdid>
PD072056

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20437

> <plate>
PLATE 013

> <well>
C21

> <supplier_cmpd_name>
Chlorobenzothiazolinone

> <ctcr_id>
1449

> <supplier_cmpd_id>
T0577

> <smiles>
Clc1ccc2OC(=O)Nc2c1

> <pd_targets>
{LMNA,TSHR,NOS2,THPO,CYP1A2,NOS1,KCNN2,KCNN4,NOS3,NPSR1,CMA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 1","Potassium channels","Glycohormone receptor","Cytochrome P450 family 1A","Calcium-activated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P
450 1A1","Neuropeptide receptor",Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","L-Arginine turnover","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Nitric oxide synthases","CYP1 fam
ily","Potassium channels","Neuropeptide S receptor","Calcium- and sodium-activated potassium channels","Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Hemostasis,Metabolism,"Neuronal System","Signal Transduction",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Biological oxidations","Platelet hom
eostasis","Potassium Channels","Signaling by Receptor Tyrosine Kinases","M Phase","Leishmania infection","Infection with Mycobacterium tuberculosis","Platelet Aggregation (Plug Formation)","Phase I - 
Functionalization of compounds","Nitric oxide stimulates guanylate cyclase","Ca2+ activated K+ channels","Signaling by VEGF","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival",
"Response of Mtb to phagocytosis","Cytochrome P450 - arranged by substrate type","VEGFA-VEGFR2 Pathway","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Suppres
sion of phagosomal maturation",Xenobiotics,"VEGFR2 mediated vascular permeability","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Inhibition of nitric ox
ide production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Extracellular matrix organization","Degradation of the extracellul
ar matrix","Activation of Matrix Metalloproteinases"}

> <broad_targets>
{KCNMA1,KCNN4}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{chlorzoxazone,95-25-0,95250,Paraflex,Chloroxazone,Chlorzoxazon,5-Chloro-2-benzoxazolone,5Chloro2benzoxazolone,5-Chloro-2-benzoxazolinone,5Chloro2benzoxazolinone,"2(3H)-Benzoxazolone, 5-chloro-","2(3H
)Benzoxazolone, 5chloro",Biomioran,Escoflex,Myoflexin,Myoflexine,Pathorysin,5-Chloro-2-hydroxybenzoxazole,5Chloro2hydroxybenzoxazole,Mioran,Miotran,Neo,T0577,T1650,SAM002554888,1500188,Prestw-163,Chlo
robenzothiazolinone,Chlorzoxazone,CPD000058269,CHLORZOXAZONE}

> <pdid>
PD002420

> <targets>
{Cytochrome P450}

> <classes>
{muscle relaxant (skeletal),Metabolic Enzyme/Protease}

> <pubchem_cids>
{2733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0  2  0  0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0  2  0  0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -22.0981    0.7141    0.0000 C   0  0
  -20.8028    2.9660    0.0000 C   0  0
   -5.1977   -0.0068    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13 31  1  1
  3 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20438

> <plate>
PLATE 013

> <well>
C22

> <supplier_cmpd_name>
alpha-Tocopherolquinone

> <ctcr_id>
13081

> <supplier_cmpd_id>
T7050

> <smiles>
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C

> <pd_targets>
{PTPN1,CDC25B,PTPN2}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System","RNA Polymerase II Transcription",Mitotic,"Cytokine Signaling in Immune system","Generic Transcription Pathway","Mitotic G2-G2/M phases"
,"Interferon Signaling","Transcriptional Regulation by MECP2","G2/M Transition","Interferon gamma signaling","MECP2 regulates neuronal receptors and channels","Cyclin A/B1/B2 associated events during 
G2/M transition","Regulation of IFNG signaling"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{LPHATOCOPHEROLQUINON,Metarene,Tocopherylquinone,alpha-tocopherolquinone,alphatocopherolquinone,ALPHA-TOCOPHERYLQUINONE,ALPHATOCOPHERYLQUINONE,"alpha-Tocopherol quinone","alphaTocopherol quinone",D-al
pha-tocopherylquinone,Dalphatocopherylquinone,alpha-Tocoquinone,alphaTocoquinone,7559-04-8,7559048,alpha-Tocopheroquinone,alphaTocopheroquinone,UNII-ZO763K43XR,UNIIZO763K43XR,ZO763K43XR,CHEMBL1223852,
A0001,vita,T7050,alpha-Tocopherolquinone}

> <pdid>
PD063408

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2734086}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.5444   -4.0430    0.0000 C   0  0
  -11.0580   -5.4523    0.0000 O   0  0
  -11.5085   -2.8938    0.0000 O   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 21 29  1  0
 19 30  1  0
 15 31  1  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20439

> <plate>
PLATE 013

> <well>
D3

> <supplier_cmpd_name>
Polygalic acid

> <ctcr_id>
13082

> <supplier_cmpd_id>
T3S2197

> <smiles>
CC1(CCC2(CCC3=C(C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalic acid",1260-04-4,1260044,FT-0777483,FT0777483,T3S2197}

> <pdid>
PD087460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12442764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1026   -2.6079    0.0000 N   0  0
   -9.6026   -2.6133    0.0000 C   0  0
  -10.3481   -3.9149    0.0000 C   0  0
   -9.5936   -5.2113    0.0000 O   0  0
   -8.0936   -5.2061    0.0000 C   0  0
   -7.3481   -3.9045    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  9 19  2  0
 19 20  1  0
 20  7  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20440

> <plate>
PLATE 013

> <well>
D4

> <supplier_cmpd_name>
Fabomotizole

> <ctcr_id>
11335

> <supplier_cmpd_id>
T1864

> <smiles>
CCOc1ccc2[nH]c(SCCN3CCOCC3)nc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{173352-21-1,173352211,Fabomotizole,Afobazole,Obenoxazine,"CM 346",UNII-0F8K1X115C,UNII0F8K1X115C,"Fabomotizole (INN)",4-(2-((5-ethoxy-1H-benzo(d)imidazol-2-yl)thio)ethyl)morpholine,4(2((5ethoxy1Hbenz
o(d)imidazol2yl)thio)ethyl)morpholine,4-(2-((6-ethoxy-1H-benzimidazol-2-yl)sulfanyl)ethyl)morpholine,4(2((6ethoxy1Hbenzimidazol2yl)sulfanyl)ethyl)morpholine,0F8K1X115C,CM346,Obeno,T1864}

> <pdid>
PD072913

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9862937}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 55  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6982   -0.7323    0.0000 O   0  0
    9.0990   -0.7364    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2021   -2.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    4.7724   -3.2418    0.0000 O   0  0
    3.9139   -5.2457    0.0000 O   0  0
    5.2160   -5.9920    0.0000 C   0  0
    5.2217   -7.4928    0.0000 O   0  0
    6.5238   -8.2391    0.0000 C   0  0
    6.5295   -9.7391    0.0000 O   0  0
    7.8202   -7.4845    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -3.9100   -9.7497    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -5.2112   -7.5019    0.0000 N   0  0
   -6.5099   -8.2542    0.0000 C   0  0
   -7.8112   -7.5065    0.0000 C   0  0
   -7.8130   -6.5065    0.0000 O   0  0
   -9.1099   -8.2588    0.0000 O   0  0
  -10.4112   -7.5111    0.0000 C   0  0
  -11.7099   -8.2633    0.0000 O   0  0
  -13.0112   -7.5156    0.0000 C   0  0
  -14.3091   -8.2675    0.0000 O   0  0
  -13.0138   -6.0156    0.0000 C   0  0
   -5.2169   -6.0011    0.0000 C   0  0
   -6.5191   -5.2548    0.0000 C   0  0
   -7.3833   -5.7579    0.0000 O   0  0
   -6.5248   -3.7540    0.0000 O   0  0
   -7.8269   -3.0077    0.0000 C   0  0
   -7.8326   -1.5069    0.0000 O   0  0
   -9.1348   -0.7607    0.0000 C   0  0
   -9.1405    0.7393    0.0000 O   0  0
  -10.4312   -1.5152    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20441

> <plate>
PLATE 013

> <well>
D5

> <supplier_cmpd_name>
BAPTA-AM

> <ctcr_id>
13083

> <supplier_cmpd_id>
T6245

> <smiles>
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

> <pd_targets>
{TDP1,FFP}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{APTAA,BAPTA-AM,BAPTAAM,126150-97-8,126150978,BAPTA/AM,MFCD00036696,"Tetrakis(acetoxymethyl) 1,2-Bis(2-aminophenoxy)ethane-N,N,N,N-tetraacetate","Tetrakis(acetoxymethyl) 1,2Bis(2aminophenoxy)ethaneN,N
,N,Ntetraacetate","BAPTA, AM",Bio1_000382,Bio1000382,Bio1-000382,"Bio1 000382","BAPTA AM",ACMC-20d2ub,ACMC20d2ub,BAPTA/AM(BAPTA-AM),BAPTA/AM(BAPTAAM),BSPBio_001472,BSPBio001472,BSPBio-001472,"BSPBio 0
01472",SCHEMBL560577,CHEMBL1608767,CHEBI:92721,DTXSID,T6245}

> <pdid>
PD010281

> <targets>
{Others,Potassium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2293}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1958   -3.0013    0.0000 C   0  0
    6.4933   -3.7539    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    6.5056    0.7469    0.0000 C   0  0
    7.8080    1.4928    0.0000 C   0  0
    7.8141    2.9936    0.0000 C   0  0
    9.1147    3.7410    0.0000 C   0  0
    9.1179    5.2409    0.0000 C   0  0
    7.8204    5.9937    0.0000 N   0  3
    6.5198    5.2464    0.0000 C   0  0
    6.5167    3.7464    0.0000 C   0  0
    7.8235    7.4937    0.0000 O   0  5
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
M  CHG  2  24   1  27  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20442

> <plate>
PLATE 013

> <well>
D6

> <supplier_cmpd_name>
HMN-176

> <ctcr_id>
13084

> <supplier_cmpd_id>
T3643

> <smiles>
O=S(=O)(c1ccc(OC)cc1)Nc1ccccc1/C=C/c1cc[n+](cc1)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MN17,HMN-176,HMN176,173529-10-7,173529107,"(E)-4-(2-(4-Methoxyphenylsulfonamido)styryl)pyridine 1-oxide","(E)4(2(4Methoxyphenylsulfonamido)styryl)pyridine 1oxide","HMN-176;HMN 176","HMN176;HMN 176",Z
INC600734,BCP19302,AK685693,C1=CC(OC)=CC=C1S(=O)(=O)NC1=CC=CC=C1C=CC1=CC=(N+)((O-))C=C1,C1=CC(OC)=CC=C1S(=O)(=O)NC1=CC=CC=C1C=CC1=CC=(N+)((O))C=C1,T3643}

> <pdid>
PD063695

> <targets>
{Others,Polo-like Kinase (PLK)}

> <classes>
{Others,Cell Cycle/DNA Damage}

> <pubchem_cids>
{54025051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0  1  0  0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20443

> <plate>
PLATE 013

> <well>
D7

> <supplier_cmpd_name>
Solasodine

> <ctcr_id>
6384

> <supplier_cmpd_id>
T4036

> <smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{solasodine,Spectrum_000593,Spectrum000593,Spectrum-000593,"Spectrum 000593",Spectrum2_000347,Spectrum2000347,Spectrum2-000347,"Spectrum2 000347",Spectrum3_000099,Spectrum3000099,Spectrum3-000099,"Spe
ctrum3 000099",Spectrum4_001381,Spectrum4001381,Spectrum4-001381,"Spectrum4 001381",Spectrum5_000082,Spectrum5000082,Spectrum5-000082,"Spectrum5 000082",BSPBio_001658,BSPBio001658,BSPBio-001658,"BSPBi
o 001658",KBioGR_001702,KBioGR001702,KBioGR-001702,"KBioGR 001702",KBioSS_001073,KBioSS001073,KBioSS-001073,"KBioSS 001073",SPECTRUM100537,SPBio_000413,SPBio000413,SPBio-000413,"SPBio 000413",KBio2_00
1073,KBio2001073,KBio2-001073,"KBio2 001073",KBio2_003641,KBio2003641,KBio2-003641,"KBio2 003641",KBio2_006209,KBio2006209,KBio2-006209,"KBio2 006209",KBio3_000758,KBio3000758,KBio3-000758,"KBio3 0007
58",HMS1922N08,CCG-40018,CCG40018,SDCCGM,T4036,100537,Solasodine,SOLASODINE}

> <pdid>
PD002275

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,Fungal,MDM-2/p53}

> <classes>
{antineoplastic,antiinflammatory,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6710642}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.6044   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    1.2990   -2.2500    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    6.4972    0.7365    0.0000 C   0  0  2  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    5.1904   -1.5090    0.0000 C   0  0  2  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    6.4858   -3.7625    0.0000 O   0  0
    7.7884   -1.5180    0.0000 O   0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2059    2.9909    0.0000 O   0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  8 14  1  1
  4 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  1
 22 23  1  0
 19 24  1  6
 18 25  1  1
 17 26  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20444

> <plate>
PLATE 013

> <well>
D8

> <supplier_cmpd_name>
Swertiamarin

> <ctcr_id>
11174

> <supplier_cmpd_id>
T2756

> <smiles>
C=C[C@H]1[C@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2756,Swertiamarin}

> <pdid>
PD056204

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399059}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -6.4969   -3.7269    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 26 27  1  0
 27 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20445

> <plate>
PLATE 013

> <well>
D9

> <supplier_cmpd_name>
NSI-189

> <ctcr_id>
13085

> <supplier_cmpd_id>
T1833

> <smiles>
CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"neurotrophic agent"}

> <synonyms>
{SI18,NSI-189,NSI189,1270138-40-3,1270138403,(4-benzylpiperazin-1-yl)(2-(isopentylamino)pyridin-3-yl)methanone,(4benzylpiperazin1yl)(2(isopentylamino)pyridin3yl)methanone,UNII-YVE9U408ZL,UNIIYVE9U408Z
L,YVE9U408ZL,"NSI 189",(4-benzylpiperazin-1-yl)-(2-(3-methylbutylamino)pyridin-3-yl)methanone,(4benzylpiperazin1yl)(2(3methylbutylamino)pyridin3yl)methanone,(4-benzylpiperazin-1-yl)(2-(isopentylamino)
pyridin-,(4benzylpiperazin1yl)(2(isopentylamino)pyridin,T1833}

> <pdid>
PD012652

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{50922681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 54  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    1.3125   -8.2522    0.0000 C   0  0
    1.3142   -9.7531    0.0000 C   0  0
    0.0165  -10.5053    0.0000 O   0  0
    2.6143  -10.5012    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7490    0.0000 O   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5178  -12.7484    0.0000 C   0  0
    6.5178  -14.2484    0.0000 C   0  0
    5.2188  -14.9984    0.0000 C   0  0
    3.9198  -14.2485    0.0000 C   0  0
    3.9197  -12.7485    0.0000 C   0  0
    5.2158  -16.4993    0.0000 O   0  0
    3.9150  -17.2479    0.0000 C   0  0
    3.9097  -18.7479    0.0000 C   0  0
    2.6081  -19.4934    0.0000 C   0  0
    1.3117  -18.7390    0.0000 C   0  0
    1.3168  -17.2390    0.0000 C   0  0
    2.6184  -16.4934    0.0000 O   0  0
    0.0212  -16.4814    0.0000 C   0  0
    0.0285  -14.9815    0.0000 O   0  0
    0.0101  -19.4845    0.0000 O   0  0
    2.6030  -20.9934    0.0000 O   0  0
    5.2062  -19.5024    0.0000 O   0  0
    1.3105   -6.7521    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 12 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 43 50  1  0
 42 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20446

> <plate>
PLATE 013

> <well>
D10

> <supplier_cmpd_name>
Parishin B

> <ctcr_id>
13086

> <supplier_cmpd_id>
T3S1816

> <smiles>
C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{174972-79-3,174972793,AKOS037514769,T3S1816,"Parishin B"}

> <pdid>
PD088041

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75061243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    1.1256    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  5
   -3.8988    3.7512    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20447

> <plate>
PLATE 013

> <well>
D11

> <supplier_cmpd_name>
Chloramine-T

> <ctcr_id>
13087

> <supplier_cmpd_id>
T0669

> <smiles>
[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HLORAMINE,Chloramine-T,ChloramineT,"CHLORAMINE T",127-65-1,127651,"Tosylchloramide sodium",Chloralone,Chlorasan,Chlorozone,Acti-chlore,Actichlore,Chloraseptine,Chlorazene,Chlorazone,Chlorseptol,Multi
chlor,Tochlorine,Aktivin,Chlorazan,Chlorosol,Heliogen,Mannolite,Tampules,Tolamine,T0669}

> <pdid>

> <targets>
{Others,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3641960}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    2.5919    1.5012    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -2.5923    1.5001    0.0000 C   0  0
   -7.7884    1.5180    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 18 22  1  0
 16 23  1  0
  9 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20448

> <plate>
PLATE 013

> <well>
D12

> <supplier_cmpd_name>
CP 376395

> <ctcr_id>
13088

> <supplier_cmpd_id>
T4329

> <smiles>
CCC(CC)NC1=CC(=NC(=C1C)OC2=C(C=C(C=C2C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CRHR1}

> <broad_moa>
{"corticotropin releasing factor receptor antagonist"}

> <synonyms>
{CP-376395,CP376395,175140-00-8,175140008,"CP 376395",UNII-5113G7FP34,UNII5113G7FP34,"CP-376395 hydrochloride","CP376395 hydrochloride","3,6-Dimethyl-N-(Pentan-3-Yl)-2-(2,4,6-Trimethylphenoxy)pyridin-
4-Amine","3,6DimethylN(Pentan3Yl)2(2,4,6Trimethylphenoxy)pyridin4Amine",5113G7FP34,4-Pyridinamine,4Pyridinamine,N-(1-ethylpropyl)-3,N(1ethylpropyl)3,6-dimethyl-2-(2,6dimethyl2(2,4,6-trimethylphenoxy),
6trimethylphenoxy),T4329}

> <pdid>
PD049099

> <targets>
{CRF1,CRFR}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{9862166}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    8.8990   -2.2500    0.0000 Na  0  3
    6.3990   -2.2500    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 Hg  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  5
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5981   -7.5000    0.0000 O   0  5
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 Br  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -4.1246   -1.2830    0.0000 O   0  0
   -4.4365    0.1842    0.0000 C   0  0
   -5.8068    0.7943    0.0000 O   0  0
   -3.1375    0.9342    0.0000 C   0  0
   -2.8263    2.4002    0.0000 C   0  0
   -1.3997    2.8638    0.0000 C   0  0
   -0.2850    1.8601    0.0000 C   0  0
   -0.5968    0.3929    0.0000 C   0  0
   -2.0228   -0.0694    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 11  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 22  1  0
 31 26  1  0
M  CHG  4   1   1   2   1   7  -1  17  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20449

> <plate>
PLATE 013

> <well>
D13

> <supplier_cmpd_name>
Merbromin

> <ctcr_id>
1282

> <supplier_cmpd_id>
T0265

> <smiles>
[Na+].[Na+].O[Hg]c1c([O-])c(Br)cc2c1Oc3cc([O-])c(Br)cc3C24OC(=O)c5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw_787,"Prestw 787",Merbromin,Prestw-787}

> <pdid>
PD013347

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{102248350}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
   -3.8979    3.7504    0.0000 S   0  0
   -5.1966    3.0000    0.0000 N   0  0
   -3.8988    5.2504    0.0000 O   0  0
   -5.1973    4.4998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20450

> <plate>
PLATE 013

> <well>
D14

> <supplier_cmpd_name>
Metolazone

> <ctcr_id>
2857

> <supplier_cmpd_id>
T1585

> <smiles>
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)[S](N)(=O)=O

> <pd_targets>
{CYP3A4,ALDH1A1,PMP22,NFKB1,HSD17B10,CA7,KDM4E,HPGD,SLC12A3,LMNA,BLM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator",Transporter,"Other nuclear protein","Cytochrome P450",Oxidoreductase,Lyase,Eraser,"Electrochemical transporter","Cytochr
ome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Cytochrome 
P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","1.14.11.- Histone demethylases","P
rostaglandin synthases","SLC12 family of cation-coupled chloride transporters"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System",Disease,"Cell Cycle","DNA Repair","Metabolism of lipids","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system",
"Metabolism of amino acids and derivatives","Reversible hydration of carbon dioxide","Disorders of transmembrane transporters",Mitotic,"DNA Double-Strand Break Repair","Biosynthesis of specialized pro
resolving mediators (SPMs)","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Branched-chain amino acid catabolis
m","SLC transporter disorders","M Phase","Homology Directed Repair","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Interleukin-1 family signaling","Defective SLC12A3 causes Gitelman syndrome 
(GS)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series reso
lvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Homologous D
NA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SLC12A3}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{metolazone,17560-51-9,17560519,Zaroxolyn,Diulo,Mykrox,Microx,Metalozone,Metenix,Oldren,Metolazona,Metolazonum,"Metolazonum (INN-Latin)","Metolazonum (INNLatin)","Metolazona (INN-Spanish)","Metolazona
 (INNSpanish)","SR 720-22","SR 72022",SR-720-22,SR72022,"Metolazone (Zaroxolyn)",2-Methyl-3-o-tolyl-6-sulfamyl-7,2Methyl3otolyl6sulfamyl7,T1585,2300325,Prestw-112,Metolazone,METOLAZONE}

> <pdid>
PD000048

> <targets>
{Thrombin}

> <classes>
{antihypertensive,diuretic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4170}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 79 87  0  0  1  0            999 V2000
   11.1798    4.7128    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  1  0  0  0
    8.6400    4.8000    0.0000 C   0  0
    7.4100    4.0000    0.0000 C   0  0
    7.4100    2.4100    0.0000 C   0  0  1  0  0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0
    4.9386   -8.9977    0.0000 N   0  0
    3.6394   -9.7474    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    6.1800    3.2100    0.0000 O   0  0
    8.6400    1.6100    0.0000 O   0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
   11.1798    1.6972    0.0000 C   0  0
   22.3019    5.9259    0.0000 C   0  0
   23.5995    5.1735    0.0000 C   0  0
   23.5978    3.6737    0.0000 C   0  0  1  0  0  0
   22.3678    2.8737    0.0000 O   0  0
   22.3678    1.2837    0.0000 C   0  0  2  0  0  0
   23.5978    0.4837    0.0000 C   0  0
   24.8178    1.2837    0.0000 C   0  0
   24.8178    2.8737    0.0000 C   0  0  2  0  0  0
   26.1376    3.5865    0.0000 C   0  0
   22.3678   -0.4263    0.0000 C   0  0
   21.1378   -1.1263    0.0000 C   0  0  2  0  0  0
   19.8978   -0.4263    0.0000 C   0  0
   19.8978    1.2837    0.0000 C   0  0  1  0  0  0
   18.6678    2.0837    0.0000 C   0  0
   17.4378    1.2837    0.0000 C   0  0
   16.2078    2.0837    0.0000 C   0  0
   16.2078    3.5837    0.0000 C   0  0
   14.9778    1.2837    0.0000 C   0  0
   14.9778   -0.4263    0.0000 C   0  0  1  0  0  0
   13.6811   -1.1803    0.0000 C   0  0
   16.2078   -1.1263    0.0000 C   0  0
   16.2078   -2.8063    0.0000 C   0  0
   17.4378   -3.6063    0.0000 C   0  0
   17.4378   -5.3163    0.0000 C   0  0
   16.2078   -6.1163    0.0000 C   0  0
   16.2078   -7.7163    0.0000 O   0  0
   18.6678   -7.7163    0.0000 C   0  0  2  0  0  0
   19.8978   -8.6263    0.0000 C   0  0
   19.8965  -10.1240    0.0000 N   0  0
   18.5972  -10.8737    0.0000 O   0  0
   21.1378   -7.7163    0.0000 C   0  0
   22.4760   -8.3941    0.0000 C   0  0
   21.1378   -6.1163    0.0000 C   0  0
   19.8978   -5.3163    0.0000 C   0  0  1  0  0  0
   19.8978   -3.6063    0.0000 C   0  0
   18.5807   -2.8886    0.0000 O   0  0
   21.1378   -2.8063    0.0000 O   0  0
   18.6678   -6.1163    0.0000 C   0  0  2  0  0  0
   18.6678   -4.6163    0.0000 O   0  0
   21.1378    2.0837    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  1
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  3
 30 29  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33  7  1  0
 30 34  1  0
 34 20  1  0
 34 23  1  0
 34 35  1  6
  9 36  1  0
 36  5  1  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
 38 39  1  1
 40 41  1  0
 42 41  1  6
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 47 48  1  1
 44 49  1  0
 50 49  1  1
 50 51  1  0
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  1  0
 66 65  1  1
 66 67  1  0
 67 68  2  0
 68 69  1  0
 67 70  1  0
 70 71  1  0
 70 72  2  3
 73 72  1  6
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 50  1  0
 73 77  1  0
 77 63  1  0
 77 66  1  0
 77 78  1  6
 52 79  1  0
 79 44  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20451

> <plate>
PLATE 013

> <well>
D15

> <supplier_cmpd_name>
Milbemycin oxime

> <ctcr_id>
13089

> <supplier_cmpd_id>
T1381

> <smiles>
C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5\C(=N/O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C.CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\
C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"None (it is a mixture of two molecules)",T1381,"Milbemycin oxime"}

> <pdid>
PD012097

> <targets>
{Antiparasitic}

> <classes>
{Others}

> <pubchem_cids>
{132477935}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
   10.9296    9.5837    0.0000 C   0  0
   10.4634    8.1580    0.0000 C   0  0
   11.4654    7.0417    0.0000 C   0  0
    8.9950    7.8478    0.0000 C   0  0
    8.5286    6.4213    0.0000 C   0  0
    9.5305    5.3050    0.0000 O   0  0
    7.0602    6.1110    0.0000 O   0  0
    6.5937    4.6845    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1205    5.4891    0.0000 C   0  0
    2.6532    5.1775    0.0000 O   0  0
    4.6588    2.9478    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
    7.9931    8.9640    0.0000 N   0  0
   13.9659    3.2919    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 17  1  0
 22 23  2  0
 20 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20452

> <plate>
PLATE 013

> <well>
D16

> <supplier_cmpd_name>
Valganciclovir hydrochloride

> <ctcr_id>
3753

> <supplier_cmpd_id>
T1533

> <smiles>
CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{AKOS026750137,A812121,T1533,S4050,"Valganciclovir hydrochloride","Valganciclovir HCl"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135990057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 53 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7501    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2501    0.0000 C   0  0  2  0  0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -7.7965   -5.9978    0.0000 O   0  0
   -7.8005   -7.4986    0.0000 C   0  0  2  0  0  0
   -6.5019   -8.2496    0.0000 O   0  0
   -6.5029   -9.7496    0.0000 C   0  0
   -7.8024  -10.4987    0.0000 C   0  0  1  0  0  0
   -9.1009   -9.7479    0.0000 C   0  0  1  0  0  0
   -9.1000   -8.2479    0.0000 C   0  0  1  0  0  0
  -10.4008   -7.4993    0.0000 O   0  0
  -11.7000   -8.2508    0.0000 C   0  0  2  0  0  0
  -11.6958   -9.7509    0.0000 O   0  0
  -12.9927  -10.5046    0.0000 C   0  0  2  0  0  0
  -14.2938   -9.7583    0.0000 C   0  0  1  0  0  0
  -14.2981   -8.2583    0.0000 C   0  0  2  0  0  0
  -13.0012   -7.5046    0.0000 C   0  0  1  0  0  0
  -13.0055   -6.0046    0.0000 O   0  0
  -15.5993   -7.5120    0.0000 O   0  0
  -15.5907  -10.5119    0.0000 O   0  0
  -12.9884  -12.0046    0.0000 C   0  0
  -10.4005  -10.4970    0.0000 O   0  0
   -7.8034  -11.9987    0.0000 O   0  0
   -7.7754   -4.5317    0.0000 C   0  0
   -6.4587   -2.2701    0.0000 C   0  0
   -7.2989   -1.7277    0.0000 O   0  0
   -2.5981   -0.5000    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0  1  0  0  0
    3.2014   -2.6119    0.0000 C   0  0
    2.2072   -3.7351    0.0000 C   0  0
    4.6711   -2.9119    0.0000 C   0  0
    1.3958    2.2452    0.0000 C   0  0
    0.1478    3.0773    0.0000 O   0  0
    2.7403    2.9104    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  1
 18  1  1  0
 18  5  1  0
 14 19  1  6
 11 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  1
 32 35  1  1
 31 36  1  6
 30 37  1  1
 25 38  1  6
 24 39  1  6
 10 40  1  6
 10 41  1  0
 41 42  1  0
  6 43  1  6
  5 44  1  1
  2 45  1  0
 45 46  1  0
 46 47  1  0
 47  1  1  0
 47 48  1  1
 48 49  2  0
 48 50  1  0
  2 51  1  6
 51 52  2  0
 51 53  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20453

> <plate>
PLATE 013

> <well>
D17

> <supplier_cmpd_name>
Anemoside A3

> <ctcr_id>
13090

> <supplier_cmpd_id>
T3911

> <smiles>
[C@H]12[C@@](CC[C@]3([C@@]4(CC[C@H]5[C@]([C@H](CC[C@@]5([C@H]4CC[C@H]13)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)(C)CO)C)C)(CC[C@H]2C(=C)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pulchinenoside A","Anemoside A3",129724-84-1,129724841,CHEMBL443387,"Anemoside A3 Pulchinenoside A3",DTXSID60471131,HY-N0204,HYN0204,s9271,ZINC95614842,AKOS030573551,ACN-035213,ACN035213,CCG-270436,
CCG270436,CS-5692,CS5692,N1937,T3911}

> <pdid>
PD065139

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11721847}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 48  0  0  1  0            999 V2000
    1.9393   -5.1194    0.0000 O   0  0
    2.6950   -4.4644    0.0000 C   0  0  1  0  0  0
    4.1618   -4.7781    0.0000 C   0  0  2  0  0  0
    4.7702   -6.1492    0.0000 O   0  0
    4.9134   -3.4800    0.0000 C   0  0  2  0  0  0
    3.9111   -2.3640    0.0000 O   0  0
    2.5951   -3.0043    0.0000 C   0  0  2  0  0  0
    1.2945   -3.7533    0.0000 C   0  0
    1.2928   -4.7533    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -6.4994    0.7567    0.0000 O   0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  2  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 C   0  0
   -7.8034   -5.9926    0.0000 O   0  0
   -7.8065   -7.4935    0.0000 C   0  0  1  0  0  0
   -6.5075   -8.2436    0.0000 O   0  0
   -6.5076   -9.7436    0.0000 C   0  0  2  0  0  0
   -5.2063  -10.4914    0.0000 C   0  0
   -3.9083   -9.7396    0.0000 O   0  0
   -7.8067  -10.4936    0.0000 C   0  0  2  0  0  0
   -7.8067  -11.9936    0.0000 O   0  0
   -9.1057   -9.7435    0.0000 C   0  0  2  0  0  0
  -10.4047  -10.4934    0.0000 O   0  0
   -9.1056   -8.2435    0.0000 C   0  0  1  0  0  0
  -10.4046   -7.4935    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    6.4040   -3.3284    0.0000 C   0  0
    7.2824   -4.5443    0.0000 O   0  0
   17.2829   -4.4968    0.0000 O   0  0
   14.7829   -4.4968    0.0000 O   0  0
   12.2829   -4.4968    0.0000 O   0  0
    9.7829   -4.4968    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 27 29  1  6
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 31  1  0
 40 41  1  1
 26 42  1  6
 16 43  1  1
  5 44  1  6
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20454

> <plate>
PLATE 013

> <well>
D18

> <supplier_cmpd_name>
Raffinose

> <ctcr_id>
11309

> <supplier_cmpd_id>
T3S0309

> <smiles>
O[C@H]1[C@H](O)[C@H](O[C@@]1(CO)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@H](O1)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O)O)CO.O.O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"STACHYOSE TETRAHYDRAT","Stachyose tetrahydrate","stachyose hydrate","Stachyose hydrate(1:x)","Stachyose (tetrahydrate)",10094-58-3,10094583,54261-98-2,54261982,STACHYOSETETRAHYDRATE,s5102,AKOS025311
600,CCG-270424,CCG270424,HY-113529,HY113529,CS-0062651,CS0062651,W-106081,W106081,W-200640,W200640,T3S0309,T2713,Raffinose,"D-Stachyose tetrahydrate"}

> <pdid>
PD039539

> <targets>
{Others,Apoptosis}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{2724335}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20455

> <plate>
PLATE 013

> <well>
D19

> <supplier_cmpd_name>
Sinomenine

> <ctcr_id>
3742

> <supplier_cmpd_id>
T2726

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 13  0  0  0  0            999 V2000
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 N   0  0
   26.8999    0.3750    0.0000 Cl  0  0
   24.3999    0.3750    0.0000 Cl  0  0
   21.8999    0.3750    0.0000 Cl  0  0
   19.3999    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20456

> <plate>
PLATE 013

> <well>
D20

> <supplier_cmpd_name>
Spermine Tetrahydrochloride

> <ctcr_id>
13092

> <supplier_cmpd_id>
T3093

> <smiles>
C(CCNCCCN)CNCCCN.Cl.Cl.Cl.Cl

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{"Spermine tetrahydrochloride",306-67-2,306672,"N,N'-Bis(3-aminopropyl)-1,4-butanediamine tetrahydrochloride","N,N'Bis(3aminopropyl)1,4butanediamine tetrahydrochloride","SPERMINE HCL","N1,N1'-(Butane-
1,4-diyl)bis(propane-1,3-diamine) tetrahydrochloride","N1,N1'(Butane1,4diyl)bis(propane1,3diamine) tetrahydrochloride",UNII-9CI1570O48,UNII9CI1570O48,1,4-BUTANEDIAMINE,4BUTANEDIAMINE,N,N',T3093,Spermi
ne Tetrahydrochloride}

> <pdid>
PD000288

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9384}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20457

> <plate>
PLATE 013

> <well>
D21

> <supplier_cmpd_name>
Amylmetacresol

> <ctcr_id>
11293

> <supplier_cmpd_id>
T4557

> <smiles>
CCCCCc1ccc(C)cc1O

> <pd_targets>
{RORC,SCN2A}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1 group F
","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Voltage-gated ion channels","1F. Retinoic acid-related orphans","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","RNA Polymerase II Transcription","Nervous system development","Generic Transcription Pathway","Axon guidance","Transcriptional regulation by
 RUNX3","L1CAM interactions","RUNX3 Regulates Immune Response and Cell Migration","Interaction between L1 and Ankyrins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amylmetacresol,5-Methyl-2-pentylphenol,5Methyl2pentylphenol,1300-94-3,1300943,6-Pentyl-m-cresol,6Pentylmcresol,5-methyl-2-n-pentylphenol,5methyl2npentylphenol,6-Amyl-m-cresol,6Amylmcresol,6-n-Amyl-m-
cresol,6nAmylmcresol,6-n-Pentyl-m-cresol,6nPentylmcresol,amylmetacresolum,"Phenol, 5-methyl-2-pentyl-","Phenol, 5methyl2pentyl",UNII-05W904P57F,UNII05W904P57F,2-Amyl-5-methylphenol,2Amyl5methylphenol,
CHEBI:482,T4557}

> <pdid>
PD014224

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14759}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20458

> <plate>
PLATE 013

> <well>
D22

> <supplier_cmpd_name>
Dropropizine

> <ctcr_id>
739

> <supplier_cmpd_id>
T0452

> <smiles>
OCC(O)CN1CCN(CC1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antitussive}

> <synonyms>
{dropropizine,17692-31-8,17692318,"3-(4-phenylpiperazin-1-yl)propane-1,2-diol","3(4phenylpiperazin1yl)propane1,2diol",(+-)-Dropropizine,(+)Dropropizine,(+/-)-DROPROPIZINE,(+/)DROPROPIZINE,"1,2-Propane
diol, 3-(4-phenyl-1-piperazinyl)-","1,2Propanediol, 3(4phenyl1piperazinyl)","3-(4-Phenyl-1-piperazinyl)-1,2-propanediol","3(4Phenyl1piperazinyl)1,2propanediol","Dropropizine (R,S)",Dipropizine,"( inve
rted",T0217L,T0452,T0217,1501004,Prestw-245,S4131,Levodropropizine,Dropropizine,DROPROPIZINE}

> <pdid>
PD001510

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling",antitussive}

> <pubchem_cids>
{3169}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   10.3868   -7.5069    0.0000 C   0  0
    9.0888   -8.2588    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8982   -0.7550    0.0000 C   0  0  1  0  0  0
    3.9030    0.7451    0.0000 C   0  0
    5.2044    1.4911    0.0000 N   0  0
    6.5011    0.7370    0.0000 C   0  0
    6.4964   -0.7630    0.0000 C   0  0
    5.1951   -1.5089    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 12 17  1  0
 17 16  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 11  1  0
 21 10  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  9 27  2  0
  6 28  1  0
 28 29  2  3
 29  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20459

> <plate>
PLATE 013

> <well>
E3

> <supplier_cmpd_name>
R-IMPP

> <ctcr_id>
13093

> <supplier_cmpd_id>
T4058

> <smiles>
COC1=CC=C(CCC(N(C2=C(C=CC=C3)C3=CC=N2)[C@H]4CNCCC4)=O)C=C1

> <pd_targets>
{GSC2,KCNH2,PCSK9}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transferase,"Voltage-gated ion channel",Protease,"Potassium channels","Serine protease","Voltage-gated potassium channel","Serine protease SB clan","Serine protease S8A subfamily
"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Peptidases and proteinases","Potassium channels","SB: Serine (S) Peptidases","Voltage-gated potassium channels","S8: Subtilisin"}

> <pathway_reactome>
{"Muscle contraction","Transport of small molecules","Cardiac conduction","Plasma lipoprotein assembly",remodeling,"and clearance","Phase 3 - rapid repolarisation","Plasma lipoprotein clearance","LDL 
clearance"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IMP,R-IMPP,RIMPP,2133832-83-2,2133832832,CHEMBL4128250,(R)-N-(isoquinolin-1-yl)-3-(4-methoxyphenyl)-N-(piperidin-3-yl)propanamide,(R)N(isoquinolin1yl)3(4methoxyphenyl)N(piperidin3yl)propanamide,"2133
832-83-2 (free base)","2133832832 (free base)","RIMPP; R IMPP",(R)-IMPP,(R)IMPP,BCP29244,EX-A4456,EXA4456,BDBM50275436,CS-7579,CS7579,BS-15961,BS15961,HY-101354,HY101354,T4058}

> <pdid>
PD057648

> <targets>
{PCSK9}

> <classes>
{Others}

> <pubchem_cids>
{122198706}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 H   0  3
   10.2999    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  4   1   1   2  -1   4   1  12  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20460

> <plate>
PLATE 013

> <well>
E4

> <supplier_cmpd_name>
L-Carnitine hydrochloride

> <ctcr_id>
655

> <supplier_cmpd_id>
T2203

> <smiles>
[H+].[Cl-].C[N+](C)(C)CC(O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Carnitine hydrochloride",461-05-2,461052,"d,l-Carnitine hydrochloride","d,lCarnitine hydrochloride","L-Carnitine hydrochloride","LCarnitine hydrochloride","DL-CARNITINE HCL","DLCARNITINE HCL","(R)-C
arnitine (hydrochloride)","(R)Carnitine (hydrochloride)","(S)-Carnitine (hydrochloride)","(S)Carnitine (hydrochloride)","3-Hydroxy-4-(trimethylammonio)butanoate hydroch","3Hydroxy4(trimethylammonio)bu
tanoate hydroch",1500624,"CARNITINE (dl) HYDROCHLORIDE"}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{antihyperlipoproteinemic,"gastric/ pancreatic secretion stimulant"}

> <pubchem_cids>
{9794197,5970}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
   -5.0852    7.0137    0.0000 C   0  0
   -3.7717    7.7380    0.0000 O   0  0
   -2.4864    6.9630    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -1.2351    4.6859    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  1  0  0  0
    1.4256    7.6306    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0
   -1.1402    9.1851    0.0000 O   0  0
   -1.2647    3.1854    0.0000 O   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0
    4.9386   -8.9977    0.0000 N   0  0
    3.6394   -9.7474    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    6.1800    0.0000    0.0000 C   0  0  1  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    4.0000    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 O   0  0
   11.1805    1.6968    0.0000 C   0  0
   11.1944    0.1953    0.0000 C   0  0
   12.5002   -0.5430    0.0000 C   0  0
   13.7924    0.2187    0.0000 C   0  0
   13.7789    1.7186    0.0000 C   0  0
   12.4732    2.4569    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  3
 27 26  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 12  1  0
 36 37  1  0
 33 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 39  1  0
 44 46  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 39 52  1  0
 52 31  1  0
 27 53  1  0
 53 18  1  0
 53 21  1  0
 53 54  1  6
 25 55  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20461

> <plate>
PLATE 013

> <well>
E5

> <supplier_cmpd_name>
Selamectin

> <ctcr_id>
3458

> <supplier_cmpd_id>
T4059

> <smiles>
CO[C@H]1CC(O[C@@H](C)C1O)O[C@H]/2[C@@H](C)/C=C/C=C/3CO[C@@H]4\C(=N/O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@]34O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{nematocide}

> <synonyms>
{selamectin,165108-07-6,165108076,BSPBio_003213,BSPBio003213,BSPBio-003213,"BSPBio 003213",SPECTRUM1503720,CHEMBL3039369,HMS1922G18,HMS2093I17,Pharmakon1600-01503720,Pharmakon160001503720,CCG-39361,CC
G39361,NSC758615,NSC-758615,AB01562992_01,AB0156299201,AB01562992-01,"AB01562992 01",SR-05000002071,SR05000002071,SR-05000002071-1,SR050000020711,BRD-A40622617-001-02-1,BRDA40622617001021,BRD-A5856498
3-001-03-8,BRDA58564983001038,T4059,T0124,1503720,Selamectin,SELAMECTIN}

> <pdid>
PD012889

> <targets>
{Chloride Channel,Parasite,P-glycoprotein}

> <classes>
{antiparasitic,antimite,Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16667695}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   15.4960    0.9429    0.0000 C   0  0
   14.6143    2.1564    0.0000 N   0  0
   15.0778    3.5830    0.0000 C   0  0
   13.8643    4.4647    0.0000 N   0  0
   12.6508    3.5830    0.0000 C   0  0
   13.1143    2.1564    0.0000 C   0  0
   12.2311    0.9461    0.0000 C   0  0
   10.7388    1.1051    0.0000 C   0  0  2  0  0  0
    9.8541   -0.1072    0.0000 N   0  0
    8.3617    0.0518    0.0000 C   0  0
    7.7540    1.4232    0.0000 O   0  0
    7.4770   -1.1606    0.0000 C   0  0
    5.9847   -1.0015    0.0000 C   0  0
    5.1005   -2.2132    0.0000 N   0  0
   10.1279    2.4760    0.0000 C   0  0
   11.0096    3.6895    0.0000 O   0  0
    8.6362    2.6333    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20462

> <plate>
PLATE 013

> <well>
E6

> <supplier_cmpd_name>
L-Anserine nitrate salt

> <ctcr_id>
13094

> <supplier_cmpd_id>
T4704

> <smiles>
O[N+]([O-])=O.Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANSERINE NITRATE SAL","L-Anserine nitrate","LAnserine nitrate",10030-52-1,10030521,"L-Anserine nitrate salt","LAnserine nitrate salt","Na-(3-aminopropanoyl)-Np-methyl-L-histidine compound with nitri
c acid (1:1)","Na(3aminopropanoyl)NpmethylLhistidine compound with nitric acid (1:1)","beta-Alanyl-3-methyl-L-histidine Nitrate","betaAlanyl3methylLhistidine Nitrate","EINECS 233-079-7","EINECS 233079
7",MFCD00037001,L-Anserine.nitrate,LAnserine.nitrate,T4704}

> <pdid>
PD101891

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{112071}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20463

> <plate>
PLATE 013

> <well>
E7

> <supplier_cmpd_name>
Trimethoxystilbene

> <ctcr_id>
13095

> <supplier_cmpd_id>
T3330

> <smiles>
COc1ccc(cc1)/C=C/c1cc(cc(c1)OC)OC

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,AHR,ESR1}

> <pathway_gtopdb>
{"Structural protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A memb
er 1"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Aryl hydrocarbon receptor","Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - ar
ranged by substrate type","Transcriptional regulation by RUNX1","Endogenous sterols","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL296411,"trans-3,4',5-trimethoxystilbene","trans3,4',5trimethoxystilbene",22255-22-7,22255227,"3,4',5-trimethoxy-trans-stilbene","3,4',5trimethoxytransstilbene","(E)-1,3-Dimethoxy-5-(4-methoxyst
yryl)benzene","(E)1,3Dimethoxy5(4methoxystyryl)benzene","(E)-3,5,4'-Trimethoxystilbene","(E)3,5,4'Trimethoxystilbene","3,4',5-trimethoxystilbene","3,4',5trimethoxystilbene","E-Resveratrol trimethyl et
her","EResveratrol trimethyl ether",TRIM,T3330,Trimethoxystilbene}

> <pdid>
PD021396

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5388063}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.3501   -2.2517    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3484   -0.0185    0.0000 C   0  0
    5.8165    0.2890    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  2  0
  9 16  1  0
 16 17  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20464

> <plate>
PLATE 013

> <well>
E8

> <supplier_cmpd_name>
Tirasemtiv

> <ctcr_id>
13096

> <supplier_cmpd_id>
T3966

> <smiles>
CCC(CC)n1c2nc(cnc2[nH]c1=O)C#C

> <pd_targets>
{CYP1A2,TNNC2,TNNI2,TNNT3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP
1A2"}

> <broad_targets>
{}

> <broad_moa>
{"troponin activator"}

> <synonyms>
{Tirasemtiv,1005491-05-3,1005491053,CK-2017357,CK2017357,Tirasemtiv(CK-2017357),Tirasemtiv(CK2017357),UNII-G8WSM7R635,UNIIG8WSM7R635,"5-ethynyl-3-pentan-3-yl-1H-imidazo(4,5-b)pyrazin-2-one","5ethynyl3
pentan3yl1Himidazo(4,5b)pyrazin2one","6-ethynyl-1-(pentan-3-yl)-1H-imidazo(4,5-b)pyrazin-2-ol","6ethynyl1(pentan3yl)1Himidazo(4,5b)pyrazin2ol","CK 2017357",G8WSM7R635,1-(1-Ethylpropyl)-6-,1(1Ethylprop
yl)6,T3966}

> <pdid>
PD051583

> <targets>
{Troponin,Others}

> <classes>
{Others}

> <pubchem_cids>
{23729157}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.3370   -2.9810    0.0000 N   0  0
   -6.8040   -3.2902    0.0000 C   0  0
   -7.5561   -4.5880    0.0000 C   0  0
   -9.0561   -4.5856    0.0000 C   0  0
   -9.8040   -3.2854    0.0000 C   0  0
   -9.0519   -1.9876    0.0000 C   0  0
   -7.5519   -1.9899    0.0000 C   0  0
   -6.5472   -0.8772    0.0000 S   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 14  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  4 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20465

> <plate>
PLATE 013

> <well>
E9

> <supplier_cmpd_name>
SZL P1-41

> <ctcr_id>
13097

> <supplier_cmpd_id>
T3317

> <smiles>
CCc1c(c(c2c(c1)c(=O)c(co2)c1nc2ccccc2s1)CN1CCCCC1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ZL P14","SZL P1-41","SZL P141",222716-34-9,222716349,SZL-P1-41,SZLP141,Oprea1_129502,Oprea1129502,Oprea1-129502,"Oprea1 129502",SCHEMBL16402486,CHEBI:75919,BCP20701,CCG-2707,CCG2707,ZINC4247241,NSC7
99922,STK887802,AKOS001616390,CS-5824,CS5824,MCULE-8391440584,MCULE8391440584,NSC-799922,NCGC00371002-01,NCGC0037100201,NCGC00371002-02,NCGC0037100202,HY-100237,HY100237,ST50468838,J3.498.742D,SR,T331
7}

> <pdid>
PD069783

> <targets>
{Skp2,Apoptosis,E1/E2/E3 Enzyme}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1286902}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20466

> <plate>
PLATE 013

> <well>
E10

> <supplier_cmpd_name>
Roniacol

> <ctcr_id>
3471

> <supplier_cmpd_id>
T1299

> <smiles>
OCc1cccnc1

> <pd_targets>
{KDM4E}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{3-PYRIDINEMETHANOL,3PYRIDINEMETHANOL,100-55-0,100550,"Nicotinyl alcohol",pyridin-3-ylmethanol,pyridin3ylmethanol,3-(Hydroxymethyl)pyridine,3(Hydroxymethyl)pyridine,3-Pyridylmethanol,3Pyridylmethanol,
"Nicotinic alcohol",3-Pyridylcarbinol,3Pyridylcarbinol,Roniacol,3-Pyridinylmethanol,3Pyridinylmethanol,Pyridylcarbinol,Pyridine-3-carbinol,Pyridine3carbinol,Pyridine-3-methanol,Pyridine3methanol,beta-
P,betaP,T1581,T1299,SAM001246894,Picolamine,CPD000059086}

> <pdid>
PD000170

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   0  0
   -1.6196    3.9767    0.0000 C   0  0
   -0.1955    3.5054    0.0000 F   0  0
   -1.9229    5.4457    0.0000 F   0  0
   -0.4992    4.9741    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20467

> <plate>
PLATE 013

> <well>
E11

> <supplier_cmpd_name>
YM-58483

> <ctcr_id>
13098

> <supplier_cmpd_id>
T3651

> <smiles>
Cc1c(snn1)C(=O)Nc1ccc(cc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F

> <pd_targets>
{TRPM4,TRPC3,TRPC5,ORAI1,STIM1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Other ion channel","Transient receptor potential channel","Miscellaneous ion channel","Ca2+ release-activated Ca2+ channel family"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Other ion channels","Transient Receptor Potential channels","Store-operated ion channels","Orai channels"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology",Hemostasis,"Ion channel transport","Nervous system development","Platelet homeostasis","Stimuli-sensing channels","Axon guidance","Platelet calc
ium homeostasis","TRP channels","Netrin-1 signaling","Elevation of cytosolic Ca2+ levels","Role of second messengers in netrin-1 signaling"}

> <broad_targets>
{TRPC3,TRPC5,TRPM4}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{M5848,btp2,YM-58483,YM58483,223499-30-7,223499307,"CRAC Channel Inhibitor, BTP2","YM 58483",BTP-2,BTP2,CHEMBL262766,"YM-58483 (BTP2)","YM58483 (BTP2)",Maybridge3_006679,Maybridge3006679,Maybridge3-00
6679,"Maybridge3 006679",SCHEMBL676045,GTPL2438,AOB3643,DTXSID50274370,HMS1449P13,HMS3648I22,HMS3886H10,ZINC591398,BCP19298,EX-A2467,EXA2467,BDBM50204544,CC,T3651}

> <pdid>
PD015682

> <targets>
{SOCE}

> <classes>
{Others}

> <pubchem_cids>
{2455}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20468

> <plate>
PLATE 013

> <well>
E12

> <supplier_cmpd_name>
2-Chloronaphthoquinone

> <ctcr_id>
13099

> <supplier_cmpd_id>
T7075

> <smiles>
ClC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHLORONAPHTHOQUINON,"2-Chloro-1,4-naphthoquinone","2Chloro1,4naphthoquinone",1010-60-2,1010602,"2-chloronaphthalene-1,4-dione","2chloronaphthalene1,4dione",2-Chloronaphthoquinone,2Chloronaphthoquinon
e,"1,4-Naphthalenedione, 2-chloro-","1,4Naphthalenedione, 2chloro","2-Chloro-1,4-naphthalenedione","2Chloro1,4naphthalenedione","NSC 400597",UNII-FOF3PSJ59Z,UNIIFOF3PSJ59Z,FOF3PSJ59Z,CHEBI:28160,MFCD0
0029187,1,4-N,4N,T7075}

> <pdid>
PD099119

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -1.2925    3.7494    0.0000 C   0  0
    0.0041    2.9953    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1886    6.0123    0.0000 C   0  0
   -5.1848    7.5131    0.0000 C   0  0
   -6.4822    8.2677    0.0000 O   0  0
   -6.4784    9.7685    0.0000 P   0  0
   -6.4739   11.2685    0.0000 O   0  0
   -5.1772   10.5148    0.0000 O   0  0
   -7.7750   10.5226    0.0000 O   0  0
   -2.5909    6.0072    0.0000 S   0  0
   -2.5887    7.5080    0.0000 C   0  0
   -3.8869    8.2595    0.0000 O   0  0
   -1.2884    8.2574    0.0000 C   0  0
   -1.2841    9.7574    0.0000 C   0  0
    0.0171   10.5038    0.0000 C   0  0
    1.3140    9.7501    0.0000 C   0  0
    1.3098    8.2501    0.0000 C   0  0
    0.0086    7.5038    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20469

> <plate>
PLATE 013

> <well>
E13

> <supplier_cmpd_name>
Benfotiamine

> <ctcr_id>
4933

> <supplier_cmpd_id>
T1129

> <smiles>
Cc1ncc(CN(C=O)C(/C)=C(/CCO[P](O)(O)=O)SC(=O)c2ccccc2)c(N)n1

> <pd_targets>
{CYP3A4,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosy
nthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AGER}

> <broad_moa>
{antioxidant}

> <synonyms>
{benfotiamine,Benphothiamine,"Benzoylthiamine monophosphate",22457-89-2,22457892,"S-Benzoylthiamine monophosphate","SBenzoylthiamine monophosphate","S-Benzoylthiamine O-monophosphate","SBenzoylthiamin
e Omonophosphate","Benzoylthiamine O-monophosphate","Benzoylthiamine Omonophosphate",Benfotamine,Benfotiamina,Benfotiaminum,"22457-89-2 (free acid)","22457892 (free acid)",S-B,SB,Prestw-654,Benfotiami
ne}

> <pdid>
PD001075

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3032771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    3.0770    4.9328    0.0000 C   0  0
    1.7835    5.6922    0.0000 O   0  0
    3.0657    3.4320    0.0000 O   0  0
    1.7600    2.6900    0.0000 C   0  0  1  0  0  0
    0.5500    3.3700    0.0000 O   0  0
   -0.6400    2.7300    0.0000 C   0  0  2  0  0  0
   -0.6400    1.2900    0.0000 C   0  0  2  0  0  0
   -1.9449    0.5502    0.0000 O   0  0
    0.6300    0.5300    0.0000 C   0  0  1  0  0  0
    0.5600   -1.1200    0.0000 O   0  0
   -0.7300   -1.8900    0.0000 C   0  0
   -2.0345   -1.1495    0.0000 O   0  0
   -0.7300   -3.3600    0.0000 C   0  0
   -1.8900   -3.9800    0.0000 C   0  0
   -5.2800   -1.9900    0.0000 C   0  0
   -6.4100   -2.6500    0.0000 C   0  0
   -7.5000   -2.0000    0.0000 C   0  0
   -8.8043   -2.7408    0.0000 O   0  0
   -7.5000   -0.7500    0.0000 C   0  0
   -6.4100   -0.1200    0.0000 C   0  0
   -5.2800   -0.7300    0.0000 C   0  0
   -3.8600    0.2200    0.0000 C   0  0
   -2.5369   -0.4867    0.0000 O   0  0
   -3.8600    2.6100    0.0000 O   0  0
   -1.8900    3.4700    0.0000 C   0  0
   -8.7992   -0.0003    0.0000 O   0  0
   -6.4168   -4.1500    0.0000 O   0  0
   -1.8900   -5.2100    0.0000 C   0  0
   -3.1632   -6.0030    0.0000 O   0  0
   -0.7300   -5.7800    0.0000 C   0  0
    0.3000   -5.1800    0.0000 C   0  0
    0.3000   -3.9300    0.0000 C   0  0
    1.6005   -5.9275    0.0000 O   0  0
   -0.6770   -7.2791    0.0000 O   0  0
    1.7400    1.3400    0.0000 C   0  0  2  0  0  0
    3.0721    0.6505    0.0000 O   0  0
    4.3820    5.6742    0.0000 C   0  0
    4.3955    7.1742    0.0000 C   0  0
    5.7012    7.9125    0.0000 C   0  0
    6.9935    7.1509    0.0000 C   0  0
    6.9800    5.6509    0.0000 C   0  0
    5.6743    4.9126    0.0000 C   0  0
    8.2723    4.8893    0.0000 O   0  0
    8.2992    7.8892    0.0000 O   0  0
    5.7147    9.4124    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25  6  1  0
 19 26  1  0
 16 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 13  1  0
 31 33  1  0
 30 34  1  0
  9 35  1  0
 35  4  1  0
 35 36  1  1
  1 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20471

> <plate>
PLATE 013

> <well>
E15

> <supplier_cmpd_name>
Corilagin

> <ctcr_id>
13100

> <supplier_cmpd_id>
T3795

> <smiles>
C(=O)(O[C@H]1O[C@@H]2[C@H](O)[C@@H](OC(=O)c3c(c4c(c(O)c(cc4C(=O)OC2)O)O)c(O)c(c(c3)O)O)[C@@H]1O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{SQLE,RAD52,TOP1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,PRKCI,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Isomerase,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","DNA topoisomerases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of proteins","Metabolism of lipids","DNA Double-Strand Break Repair","Post-translational protein modification","Metabolism of steroids","Homology Directed Repair",
SUMOylation,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins","Activat
ion of gene expression by SREBF (SREBP)","HDR through Single Strand Annealing (SSA)","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-62LOS9TW6D,UNII62LOS9TW6D,62LOS9TW6D,23094-69-1,23094691,T3795,Corilagin}

> <pdid>
PD018621

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72710702}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.5767    2.3012    0.0000 C   0  0
    2.3809    3.7883    0.0000 C   0  0
    0.9951    4.3623    0.0000 C   0  0
   -0.1949    3.4492    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492   -0.1949    0.0000 C   0  0
   -4.3623    0.9951    0.0000 C   0  0
   -3.7883    2.3809    0.0000 C   0  0
   -2.3012    2.5767    0.0000 C   0  0
   -5.8495    0.7993    0.0000 O   0  0
   -1.3858   -1.3858    0.0000 O   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.7921   -0.9538    0.0000 C   0  0
    3.1810    0.4950    0.0000 O   0  0
    0.9454   -2.8197    0.0000 O   0  0
    0.7993    5.8495    0.0000 O   0  0
    3.5710    4.7015    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
  5 21  1  0
  4 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20472

> <plate>
PLATE 013

> <well>
E16

> <supplier_cmpd_name>
Protosappanin B

> <ctcr_id>
13101

> <supplier_cmpd_id>
T6S1780

> <smiles>
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Protosappanin B",102036-29-3,102036293,"(-)-Protosappanin B","()Protosappanin B",Protosappanin-B,ProtosappaninB,FT-0689654,FT0689654,SCHEMBL164076,MFCD20527297,T6S1780}

> <pdid>
PD086953

> <targets>
{Others}

> <classes>
{Apoptosis}

> <pubchem_cids>
{13846689}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2973   -2.2519    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    7.7881   -6.0127    0.0000 N   0  0
    9.0883   -5.2632    0.0000 C   0  0
    9.0888   -3.7632    0.0000 S   0  0
   10.3881   -6.0136    0.0000 N   0  0
   11.6883   -5.2640    0.0000 C   0  0
   12.9884   -6.0121    0.0000 C   0  0
   14.2864   -5.2603    0.0000 C   0  0
   14.2843   -3.7603    0.0000 C   0  0
   12.9842   -3.0121    0.0000 C   0  0
   11.6862   -3.7639    0.0000 C   0  0
    6.4914   -3.7623    0.0000 C   0  0
    5.1939   -3.0097    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20473

> <plate>
PLATE 013

> <well>
E17

> <supplier_cmpd_name>
LED209

> <ctcr_id>
13102

> <supplier_cmpd_id>
T2703

> <smiles>
O=S(=O)(Nc1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LED209,245342-14-7,245342147,1-phenyl-3-(4-(phenylsulfamoyl)phenyl)thiourea,1phenyl3(4(phenylsulfamoyl)phenyl)thiourea,N-Phenyl-4-(3-phenylthioureido)benzenesulfonamide,NPhenyl4(3phenylthioureido)ben
zenesulfonamide,LED-209,"LED209 hydrate",CHEMBL516533,SCHEMBL3396831,AOB6862,DTXSID20392338,"LED 209;LED-209","LED 209;LED209","LED-209;LED 209","LED209;LED 209",BCP15313,EX-A2091,EXA2091,ZI,T2703}

> <pdid>
PD021076

> <targets>
{QseC,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3421033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 92102  0  0  1  0            999 V2000
   -7.6500    0.4600    0.0000 O   0  0
   -5.9900    1.4700    0.0000 C   0  0  2  0  0  0
   -4.6200    0.6800    0.0000 C   0  0  2  0  0  0
   -3.2200    1.4700    0.0000 C   0  0  1  0  0  0
   -3.2200    3.1000    0.0000 C   0  0  1  0  0  0
   -1.8100    3.8800    0.0000 C   0  0  2  0  0  0
   -0.4100    3.1000    0.0000 C   0  0  2  0  0  0
    0.9800    3.9400    0.0000 C   0  0  1  0  0  0
    0.9800    5.5400    0.0000 C   0  0
   -0.4400    6.3500    0.0000 C   0  0
   -1.8100    5.5100    0.0000 C   0  0
    2.3500    6.3500    0.0000 C   0  0  1  0  0  0
    3.7800    5.5400    0.0000 C   0  0  2  0  0  0
    3.7800    3.9100    0.0000 C   0  0
    2.3500    3.1200    0.0000 C   0  0
    6.3900    5.5700    0.0000 C   0  0
    6.7562    7.0246    0.0000 O   0  0
    9.2500    3.9900    0.0000 O   0  0
    9.2500    1.4400    0.0000 C   0  0  2  0  0  0
    8.3300    2.6400    0.0000 O   0  0
    6.7900    2.6400    0.0000 C   0  0
    6.1200    1.3600    0.0000 C   0  0  2  0  0  0
    4.6250    1.2371    0.0000 O   0  0
    7.0100    0.1800    0.0000 C   0  0  2  0  0  0
    6.3410   -1.1625    0.0000 O   0  0
    8.5900    0.1800    0.0000 C   0  0  1  0  0  0
    9.2500   -1.7200    0.0000 O   0  0
    8.5200   -3.5200    0.0000 C   0  0  2  0  0  0
    7.5900   -4.6900    0.0000 O   0  0
    5.9400   -4.6900    0.0000 C   0  0  2  0  0  0
    5.0500   -3.5200    0.0000 C   0  0  2  0  0  0
    5.0500   -2.2500    0.0000 O   0  0
    3.5300   -1.1200    0.0000 C   0  0
    3.6616    0.3742    0.0000 O   0  0
    1.7900   -1.9900    0.0000 C   0  0
    0.4100   -1.1200    0.0000 C   0  0  1  0  0  0
   -0.8997   -0.3889    0.0000 O   0  0
   -1.0100   -1.9900    0.0000 C   0  0
   -2.3400   -1.2600    0.0000 C   0  0
   -2.2875    0.2391    0.0000 O   0  0
   -3.7500   -1.9100    0.0000 O   0  0
   -3.7500   -3.3700    0.0000 C   0  0  2  0  0  0
   -4.5100   -2.3900    0.0000 C   0  0  2  0  0  0
   -3.8500   -1.0430    0.0000 O   0  0
   -6.1600   -2.3900    0.0000 C   0  0  1  0  0  0
   -6.8250   -1.0455    0.0000 O   0  0
   -7.0000   -3.4900    0.0000 C   0  0  2  0  0  0
   -8.7700   -3.4900    0.0000 O   0  0
   -8.7700   -1.9100    0.0000 C   0  0  1  0  0  0
   -7.6500   -0.8700    0.0000 C   0  0  1  0  0  0
   -8.6300    0.3500    0.0000 O   0  0
  -10.4600    0.3500    0.0000 C   0  0  1  0  0  0
  -11.3600   -0.7500    0.0000 C   0  0  1  0  0  0
  -12.8599   -0.7306    0.0000 O   0  0
  -10.4600   -1.9100    0.0000 C   0  0  2  0  0  0
  -11.1198   -3.2571    0.0000 O   0  0
  -11.2088    1.6516    0.0000 C   0  0
  -10.4597    2.9512    0.0000 O   0  0
   -6.1000   -4.7600    0.0000 O   0  0
   -4.5100   -4.7600    0.0000 C   0  0
    1.7289   -0.4055    0.0000 C   0  0
    5.9700   -2.2700    0.0000 C   0  0  1  0  0  0
    4.8692   -1.2486    0.0000 O   0  0
    5.2023    0.2148    0.0000 C   0  0  2  0  0  0
    6.6363    0.6550    0.0000 O   0  0
    6.9722    2.1169    0.0000 C   0  0
    5.8740    3.1387    0.0000 C   0  0  1  0  0  0
    6.2099    4.6007    0.0000 O   0  0
    4.4401    2.6986    0.0000 C   0  0  2  0  0  0
    3.3419    3.7205    0.0000 O   0  0
    4.1042    1.2367    0.0000 C   0  0  1  0  0  0
    2.6702    0.7967    0.0000 O   0  0
    7.5400   -2.2700    0.0000 C   0  0  1  0  0  0
    8.1964   -0.9213    0.0000 O   0  0
    5.2737   -6.0339    0.0000 C   0  0
    5.1600    6.3500    0.0000 C   0  0
    5.1300    8.0100    0.0000 C   0  0
    3.7500    8.8000    0.0000 C   0  0
    2.3500    7.9500    0.0000 C   0  0
    2.4250    9.5032    0.0000 C   0  0
    5.0564    9.5372    0.0000 C   0  0
    2.2849    4.6797    0.0000 C   0  0
   -0.4100    1.4700    0.0000 C   0  0
   -1.8100    0.6800    0.0000 C   0  0
   -1.7033    2.3401    0.0000 C   0  0
   -4.6200    3.9100    0.0000 C   0  0
   -5.9900    3.1000    0.0000 C   0  0  2  0  0  0
   -7.2929    3.8433    0.0000 O   0  0
   -3.2056    4.5999    0.0000 C   0  0
   -5.9232   -0.0216    0.0000 C   0  0
   -6.0060   -1.5193    0.0000 O   0  0
   -3.3060   -0.0435    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
  6 11  1  1
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15  8  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 19  1  0
 26 27  1  6
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 49 48  1  6
 49 50  1  0
 50  1  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  6
 53 55  1  0
 55 49  1  0
 55 56  1  1
 52 57  1  1
 57 58  1  0
 47 59  1  0
 59 60  1  0
 60 42  1  0
 36 61  1  0
 31 62  1  0
 62 63  1  1
 64 63  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  6
 67 69  1  0
 69 70  1  1
 69 71  1  0
 71 64  1  0
 71 72  1  6
 62 73  1  0
 73 28  1  0
 73 74  1  1
 30 75  1  1
 13 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 12 79  1  6
 78 80  1  0
 78 81  1  0
  8 82  1  6
  7 83  1  0
 83 84  1  0
  4 84  1  1
  7 85  1  1
  5 86  1  0
 86 87  1  0
 87  2  1  0
 87 88  1  1
  5 89  1  1
  3 90  1  0
 90 91  1  0
  3 92  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20474

> <plate>
PLATE 013

> <well>
E18

> <supplier_cmpd_name>
Tubeimoside I

> <ctcr_id>
13103

> <supplier_cmpd_id>
T2715

> <smiles>
O1[C@@H]2[C@]([C@H]3[C@@]([C@@H]4[C@]([C@]5(C(=CC4)[C@H]4[C@](CC5)(C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H]([C@H](OC(=O)C[C@@](O)(CC(=O)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H]1O[C@@H]([
C@@H](O)[C@@H]7O)CO)OC6)C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]5O)C)CCC(C4)(C)C)C)(CC3)C)(C[C@@H]2O)C)(CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lobatoside H",AKOS015896835,C08987,CHEBI:9771,CHEMBL4436678,MCULE-6758104973,MCULE6758104973,Q27108490,T2715,"Tubeimoside I"}

> <pdid>
PD011929

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5462420}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.4165   -3.9867    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3538   -3.3681    0.0000 N   0  0
    8.8216   -3.0590    0.0000 C   0  0
    6.8880   -4.7939    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
   -0.8417   -6.7626    0.0000 Br  0  0
   -0.5701   -4.1788    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20475

> <plate>
PLATE 013

> <well>
E19

> <supplier_cmpd_name>
Wiskostatin

> <ctcr_id>
13104

> <supplier_cmpd_id>
T2164

> <smiles>
OC(CN(C)C)Cn1c2ccc(Br)cc2c2c1ccc(Br)c2

> <pd_targets>
{WASL,MAPT,FFP}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{WASL}

> <broad_moa>
{"actin related protein inhibitor","neural Wiskott-Aldrich syndrome protein inhibitor"}

> <synonyms>
{Wiskostatin,253449-04-6,253449046,"1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol","1(3,6dibromo9Hcarbazol9yl)3(dimethylamino)propan2ol","1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)
propan-2-ol","1(3,6dibromocarbazol9yl)3(dimethylamino)propan2ol",C17H18Br2N2O,CHEBI:78012,MFCD00218393,Maybridge1_002006,Maybridge1002006,Maybridge1-002006,"Maybridge1 002006",Oprea1_105682,Oprea11056
82,Oprea1-105682,"Oprea1 105682",Oprea1_198540,Oprea1198540,Oprea1-198540,"Oprea1 198540",BSPBio_0012,BSPBio0012,BSPBio-0012,"BSPBio 0012",T2164}

> <pdid>
PD008466

> <targets>
{WASP(Arp)2/3}

> <classes>
{Others}

> <pubchem_cids>
{2775510}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20476

> <plate>
PLATE 013

> <well>
E20

> <supplier_cmpd_name>
1,3-Diphenylurea

> <ctcr_id>
5061

> <supplier_cmpd_id>
T2716

> <smiles>
O=C(Nc1ccccc1)Nc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-Diphenylurea","1,3Diphenylurea","N,N'-Diphenylurea","N,N'Diphenylurea",102-07-8,102078,CARBANILIDE,Diphenylurea,"Urea, N,N'-diphenyl-","Urea, N,N'diphenyl",Diphenylcarbamide,s-Diphenylurea,sDiph
enylurea,sym-Diphenylurea,symDiphenylurea,Acardite,"Acardite I",N-Phenyl-N'-phenylurea,NPhenylN'phenylurea,"1,3-Diphenylcarbamide","1,3Diphenylcarbamide",Karbanilid,N,N'-Difenylmoc,N'Difenylmoc,T2716,
211126,DIPHENYLUREA}

> <pdid>
PD002130

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7595}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
  7 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20477

> <plate>
PLATE 013

> <well>
E21

> <supplier_cmpd_name>
7-Methoxy-4-methylcoumarin

> <ctcr_id>
2778

> <supplier_cmpd_id>
T2785

> <smiles>
COc1ccc2C(=CC(=O)Oc2c1)C

> <pd_targets>
{HSD17B10,HPGD,KDM4E,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-Methoxy-4-methylcoumarin,7Methoxy4methylcoumarin,2555-28-4,2555284,7-Methoxy-4-methyl-2H-chromen-2-one,7Methoxy4methyl2Hchromen2one,4-Methylherniarin,4Methylherniarin,"HYMECROMONE METHYL ETHER","2H
-1-Benzopyran-2-one, 7-methoxy-4-methyl-","2H1Benzopyran2one, 7methoxy4methyl",7-methoxy-4-methylchromen-2-one,7methoxy4methylchromen2one,4-Methyl-7-methoxycoumarin,4Methyl7methoxycoumarin,7-Meth,7Met
h,T2785,300540}

> <pdid>
PD002011

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{390807}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
    0.7300    0.3100    0.0000 C   0  0  1  0  0  0
    0.7300   -0.9100    0.0000 C   0  0  2  0  0  0
   -0.9200   -0.1200    0.0000 C   0  0  2  0  0  0
   -1.4200    2.4500    0.0000 C   0  0
   -0.7700    1.0600    0.0000 C   0  0  1  0  0  0
   -2.1800    0.2800    0.0000 C   0  0
   -2.4000   -1.0600    0.0000 C   0  0
   -3.2268   -2.3115    0.0000 Cl  0  0
   -3.4059    1.1444    0.0000 Cl  0  0
    0.0854    1.5779    0.0000 Cl  0  0
   -0.4436    3.5887    0.0000 Cl  0  0
   -2.8795    2.7961    0.0000 Cl  0  0
   -0.8306   -1.6173    0.0000 Cl  0  0
    1.7200   -1.3100    0.0000 C   0  0  2  0  0  0
    2.6400   -0.4500    0.0000 C   0  0  2  0  0  0
    1.9600    0.5600    0.0000 C   0  0  1  0  0  0
    3.1500    0.7600    0.0000 O   0  0
    1.9942   -2.7847    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  3  1  0
  7  8  1  0
  6  9  1  0
  5 10  1  1
  4 11  1  0
  4 12  1  0
  3 13  1  6
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16  1  1  0
 16 17  1  6
 15 17  1  6
 14 18  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20478

> <plate>
PLATE 013

> <well>
E22

> <supplier_cmpd_name>
Heptachlor-endo-epoxide

> <ctcr_id>
13105

> <supplier_cmpd_id>
T0608

> <smiles>
[C@@H]12[C@H]([C@@]3(C([C@]2(C(=C3Cl)Cl)Cl)(Cl)Cl)Cl)[C@H]([C@@H]2[C@H]1O2)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EPTACHLORENDOEPOXID,Epoxyheptachlor,1024-57-3,1024573,"cis-Heptachlor Epoxide","cisHeptachlor Epoxide","Velsicol 53-CS-17","Velsicol 53CS17",(+/-)-cis-Heptachlorepoxide,(+/)cisHeptachlorepoxide,"ENT 
25,584","CCRIS 9452","HSDB 6182","4,7-Methanoindan, 1,4,5,6,7,8,8-heptachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-","4,7Methanoindan, 1,4,5,6,7,8,8heptachloro2,3epoxy3a,4,7,7atetrahydro","EINECS 213-831-",
"EINECS 213831",T0608,Heptachlor-endo-epoxide}

> <pdid>
PD055422

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15559699}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    1.9369    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -5.5077    7.4665    0.0000 O   0  0
   -6.9995    7.6232    0.0000 C   0  0
   -7.6095    6.2529    0.0000 O   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 23  6  1  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20479

> <plate>
PLATE 013

> <well>
F3

> <supplier_cmpd_name>
Nitidine chloride

> <ctcr_id>
6268

> <supplier_cmpd_id>
T5S0761

> <smiles>
[Cl-].COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nitidine chloride",13063-04-2,13063042,"Nitidine (chloride)",NSC146397,UNII-XO8WQL69T8,UNIIXO8WQL69T8,XO8WQL69T8,"13063-04-2 (CHLORIDE)","13063042 (CHLORIDE)",Nitidinechloride,"NSC 146397",NSC-14639
7,Nitidine-Chloride,NitidineChloride,"Nitidine, chloride",angolinine,C21H18NO4.Cl,2,3-Dimethoxy-12-methyl-(1,3Dimethoxy12methyl(1,T5S0761,"WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G"}

> <pdid>
PD027824

> <targets>
{Apoptosis,ERK,FAK,NF-ºB,p38 MAPK,Parasite,STAT,Topoisomerase}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,MAPK/ERK Pathway,NF-ºB,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{25659}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 S   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20480

> <plate>
PLATE 013

> <well>
F4

> <supplier_cmpd_name>
Vanitiolide

> <ctcr_id>
13106

> <supplier_cmpd_id>
T0243

> <smiles>
COc1cc(ccc1O)C(=S)N1CCOCC1

> <pd_targets>
{REP,ALDH1A1,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Ethanol oxidation","SARS-CoV-2 Genome Replicat
ion and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Vanitiolide,17692-71-6,17692716,Vanitiolid,Bildux,4-(Thiovanilloyl)morpholine,4(Thiovanilloyl)morpholine,UNII-26Y8H6WPAW,UNII26Y8H6WPAW,(4-Hydroxy-3-methoxy-phenyl)-morpholin-4-yl-methanethione,(4Hyd
roxy3methoxyphenyl)morpholin4ylmethanethione,"Morpholine, 4-(thiovanilloyl)-","Morpholine, 4(thiovanilloyl)",26Y8H6WPAW,CHEMBL1380480,4-(4-hydroxy-3-methoxyphenylthiocarbonyl)m,4(4hydroxy3methoxypheny
lthiocarbonyl)m,T0243}

> <pdid>
PD001176

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72146}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -7.7943    6.0000    0.0000 O   0  0
   -7.7934    2.9969    0.0000 O   0  0
   -7.7913    1.4969    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  1  0
 18  5  1  0
 12 19  1  0
 11 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  3
 23  3  1  0
  4 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20481

> <plate>
PLATE 013

> <well>
F5

> <supplier_cmpd_name>
(R)-(+)-Corypalmine

> <ctcr_id>
13107

> <supplier_cmpd_id>
T4S0794

> <smiles>
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC

> <pd_targets>
{DRD2,DRD5,DRD3,DRD4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R)(+)CORYPALMIN,Corypalmine,(+/-)-Corypalmine,(+/)Corypalmine,Discretinine,27313-86-6,27313866,(R)-(+)-Corypalmine,(R)(+)Corypalmine,Tetrahydrojatrorrhizine,13063-54-2,13063542,"( inverted exclamatio
n markA)-Corypalmine","( inverted exclamation markA)Corypalmine",6018-40-2,6018402,dl-Corypalmine,dlCorypalmine,"Corypalmin; Corypalmine; Corypalmine","(-)-; l-Tetrahydro","(); lTetrahydro",T4S0794}

> <pdid>
PD054505

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{185605}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 C   0  0
    1.2894   -5.2638    0.0000 O   0  0
   -0.0210   -7.5070    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20482

> <plate>
PLATE 013

> <well>
F6

> <supplier_cmpd_name>
Clonixin

> <ctcr_id>
11382

> <supplier_cmpd_id>
T4542

> <smiles>
Cc1c(Cl)cccc1Nc1ncccc1C(O)=O

> <pd_targets>
{DHODH,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F mem
ber 3"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of nucleotides","RNA Polymerase II Transcription","Nucleobase biosynthesis","Generic Transcription Pathway","Pyrimidine biosynthesis","Transcr
iptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{CLONIXIN,17737-65-4,17737654,"Clonixic acid",Chlonixin,Clonixine,"Sch 10304",Deltar,Clonixino,Clonixinum,"2-(3-Chloro-o-toluidino)nicotinic acid","2(3Chlorootoluidino)nicotinic acid","2-(3-Chloro-2-m
ethylanilino)nicotinic acid","2(3Chloro2methylanilino)nicotinic acid","2-(2'-Methyl-3'-chloro)anilinonicotinic acid","2(2'Methyl3'chloro)anilinonicotinic acid",UNII-V7DXN0M42R,UNIIV7DXN0M42R,T4542,Clo
nixin}

> <pdid>
PD000098

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{28718}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 30  0  0  0  0            999 V2000
    7.5987    6.0114    0.0000 H   0  3
    5.0987    6.0114    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -2.5917    6.0086    0.0000 C   0  0
   -2.5912    7.5095    0.0000 C   0  0
   -1.2924    8.2599    0.0000 O   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7798   10.5202    0.0000 C   0  0
   -7.7746   12.0202    0.0000 C   0  0
   -6.4730   12.7657    0.0000 C   0  0
   -5.1765   12.0112    0.0000 C   0  0
   -5.1817   10.5112    0.0000 C   0  0
   -6.4647   14.2665    0.0000 N   0  3
   -7.7598   15.0232    0.0000 O   0  5
   -5.1620   15.0102    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30  4  1  0
 30 31  2  0
M  CHG  4   1   1   2  -1  25   1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20483

> <plate>
PLATE 013

> <well>
F7

> <supplier_cmpd_name>
Nifekalant hydrochloride

> <ctcr_id>
516

> <supplier_cmpd_id>
T2712

> <smiles>
[H+].[Cl-].CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)[N+]([O-])=O)N(C)C1=O

> <pd_targets>
{KCNH2,SLC47A2,SLC47A1,SLC22A2}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Electrochemical transporter","Potassium channels","SLC superfamily of solute carriers","Voltage-gated potassium channel","SLC47 family of multid
rug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","SLC superfamily of solute carriers","Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organi
c cation and anion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Muscle contraction","Transport of small molecules","Cardiac conduction","SLC-mediated transmembrane transport","Phase 3 - rapid repolarisation","Transport of bile salts and organic acids","metal ion
s and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{"Nifekalant hydrochloride",130656-51-8,130656518,nifekalant,"NIFEKALANT HCl","MS 551",MS-551,MS551,UNII-TPP5R0MDQS,UNIITPP5R0MDQS,TPP5R0MDQS,130636-43-0,130636430,Shinbit,DSSTox_CID_26495,DSSToxCID26
495,DSSTox-CID-26495,"DSSTox CID 26495",DSSTox_RID_81665,DSSToxRID81665,DSSTox-RID-81665,"DSSTox RID 81665",DSSTox_GSID_46495,DSSToxGSID46495,DSSTox-GSID-46495,"DSSTox GSID 46495",SMR000466369,CAS-130
636-43-0,CAS130636430,NCGC00164637-01,NCGC0016463701,"Shinbit (TN)",T2712,SAM001246717,CPD000466369}

> <pdid>
PD013077

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{122188,57516083}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20484

> <plate>
PLATE 013

> <well>
F8

> <supplier_cmpd_name>
Flavokawain B

> <ctcr_id>
4796

> <supplier_cmpd_id>
T6S0735

> <smiles>
COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1

> <pd_targets>
{MAPT,CYP3A4,RORC,ATM}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor",Kinase,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450
 family 3A","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK f
amily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","CYP3 family","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIK
K) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Gene expression (Transcription)","Cell Cycle","Transmission across Chemical Synapses","Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","
Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Activation o
f NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Post NMDA receptor activation events","Bi
osynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Stabi
lization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Flavokawain b",1775-97-9,1775979,"Flavokavain B","Flavokawin B","4',6'-Dimethoxy-2'-hydroxychalcone","4',6'Dimethoxy2'hydroxychalcone","(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one"
,"(E)1(2hydroxy4,6dimethoxyphenyl)3phenylprop2en1one","2'-Hydroxy-4',6'-dimethoxychalcone","2'Hydroxy4',6'dimethoxychalcone",CHEBI:65899,UNII-R9WC6SM4UQ,UNIIR9WC6SM4UQ,R9WC6SM4UQ,2-Propen-1-,2Propen1,
T6S0735,NSC51351,"NSC 51351","Flavokawain B","CHALCONE,2-HYDROXY-4,6-DIMETHYL"}

> <pdid>
PD044718

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5356121}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20485

> <plate>
PLATE 013

> <well>
F9

> <supplier_cmpd_name>
5-Acetylsalicylic acid

> <ctcr_id>
11037

> <supplier_cmpd_id>
T2735

> <smiles>
CC(=O)c1cc(c(cc1)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACETYLSALICYLIC ACI","5-Acetylsalicylic acid","5Acetylsalicylic acid","5-acetyl-2-hydroxybenzoic acid","5acetyl2hydroxybenzoic acid",13110-96-8,13110968,"5-acetyl-2-hydroxy-benzoic acid","Benzoic ac
id, 5-acetyl-2-hydroxy-","Benzoic acid, 5acetyl2hydroxy",MFCD00013978,"3-acetyl-6-hydroxybenzoic acid","3acetyl6hydroxybenzoic acid","EINECS 236-037-6","EINECS 2360376","5-acetyl salicylic acid","5ace
tyl salicylic acid",T2735}

> <pdid>
PD056188

> <targets>
{Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{83151}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0  2  0  0  0
    0.0070   -5.9945    0.0000 C   0  0
    1.3038   -5.2406    0.0000 O   0  0
   -2.5933   -6.0009    0.0000 C   0  0  1  0  0  0
   -2.5878   -7.5017    0.0000 O   0  0
   -1.2858   -8.2482    0.0000 C   0  0  2  0  0  0
    0.0095   -7.4917    0.0000 O   0  0
    1.3123   -8.2351    0.0000 C   0  0  2  0  0  0
    2.6067   -7.4755    0.0000 C   0  0
    2.5970   -5.9755    0.0000 O   0  0
    1.3199   -9.7351    0.0000 C   0  0  1  0  0  0
    2.6227  -10.4785    0.0000 O   0  0
    0.0246  -10.4916    0.0000 C   0  0  2  0  0  0
    0.0322  -11.9916    0.0000 O   0  0
   -1.2782   -9.7482    0.0000 C   0  0  1  0  0  0
   -2.5734  -10.5048    0.0000 O   0  0
   -3.8935   -5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -3.8959   -3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 28  1  0
 37 38  1  1
 26 39  1  0
 39 40  1  6
 39 41  1  0
 41 21  1  0
 41 42  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20486

> <plate>
PLATE 013

> <well>
F10

> <supplier_cmpd_name>
Vitexin -4''-O-glucoside

> <ctcr_id>
13108

> <supplier_cmpd_id>
T3S1628

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ITEXIN 4''OGLUCOSID","Vitexin -4''-O-glucoside","Vitexin 4''Oglucoside",178468-00-3,178468003,Vitexin-4''-o-glucoside,Vitexin4''oglucoside,4''-O-Glucosylvitexin,4''OGlucosylvitexin,"Vitexin 4''-O-gl
ucoside",DTXSID90718309,"Vitexin 4??-?-D-Glucopyranosyl","Vitexin 4???DGlucopyranosyl",HY-N5073,HYN5073,ZINC67903379,MCULE-9305511771,MCULE9305511771,CS-0032294,CS0032294,"Vitexin 4-O-glucos","Vitexin
 4Oglucos",T3882,T3S1628,glucosylvitexin}

> <pdid>
PD087629

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{56776173}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20487

> <plate>
PLATE 013

> <well>
F11

> <supplier_cmpd_name>
Zeatin

> <ctcr_id>
12496

> <supplier_cmpd_id>
TMS2179

> <smiles>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RANSZEATI,13114-27-7,13114277,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-","2Buten1ol, 2methyl4(1Hpurin6ylamino)",6-(4-Hydroxy-3-methylbut-2-enylamino)purine,6(4Hydroxy3methylbut2enylamino)purine
,(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,(Z)2methyl4(7Hpurin6ylamino)but2en1ol,2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,2methyl4(7Hpurin6ylamino)but2en1ol,131140-27-7,131140277,AKOS030228
159,MCULE-7761672825,MCULE7761672825,M,TMS2181,TMS2179,trans-Zeatin,Zeatin}

> <pdid>
PD087002

> <targets>
{ERK,MEK,Endogenous Metabolite}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt,Metabolic Enzyme/Protease}

> <pubchem_cids>
{15419}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    9.0636    3.8690    0.0000 Cl  0  0
    7.5954    3.5619    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.1880    3.7544    0.0000 C   0  0
    2.5184    5.2045    0.0000 C   0  0
    1.2214    5.9581    0.0000 N   0  0
    0.1047    4.9578    0.0000 C   0  0
    0.7110    3.5858    0.0000 C   0  0
   -0.1740    2.3747    0.0000 C   0  0
   -1.6653    2.5356    0.0000 C   0  0
   -2.2717    3.9076    0.0000 C   0  0
   -1.3866    5.1187    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20488

> <plate>
PLATE 013

> <well>
F12

> <supplier_cmpd_name>
C-DIM12

> <ctcr_id>
13109

> <supplier_cmpd_id>
T3106

> <smiles>
Clc1ccc(C(c2c[nH]c3c2cccc3)c2c[nH]c3c2cccc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DIM1,C-DIM12,CDIM12,178946-89-9,178946899,"C-DIM 12","CDIM 12","1,1-bis(3-indolyl)-1-(p-chlorophenyl)methane","1,1bis(3indolyl)1(pchlorophenyl)methane","3,3'-((4-chlorophenyl)methylene)bis(1H-indole)
","3,3'((4chlorophenyl)methylene)bis(1Hindole)","1H-Indole, 3,3'-((4-chlorophenyl)methylene)bis-","1HIndole, 3,3'((4chlorophenyl)methylene)bis",DIM-C-pPhCl,DIMCpPhCl,"3,3'-((4-chlorophenyl)methylene)b
is(1h-indole)","3,3'((4chlorophenyl)methylene)bis(1hindole)",3,3'-((4,3'((4,T3106}

> <pdid>
PD039466

> <targets>
{"Nurr1 activator"}

> <classes>
{Others}

> <pubchem_cids>
{5302583}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20489

> <plate>
PLATE 013

> <well>
F13

> <supplier_cmpd_name>
Tetrahydropalmatine

> <ctcr_id>
7214

> <supplier_cmpd_id>
T2793

> <smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{tetrahydropalmatine,Rotundine,l-Tetrahydropalmatine,lTetrahydropalmatine,483-14-7,483147,(-)-Tetrahydropalmatine,()Tetrahydropalmatine,(S)-Tetrahydropalmatine,(S)Tetrahydropalmatine,Gindarine,Hyndari
ne,Caseanine,(S)-(-)-tetrahydropalmatine,(S)()tetrahydropalmatine,UNII-3X69CO5I79,UNII3X69CO5I79,CHEBI:16563,3X69CO5I79,2,3,9,10-tetramethoxy-13aalpha-berbine,10tetramethoxy13aalphaberbine,T2917,T2714
,T2793,S2437,"Tetrahydropalmatine hydrochloride",Tetrahydropalmatine}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{72301}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20490

> <plate>
PLATE 013

> <well>
F14

> <supplier_cmpd_name>
Citiolone

> <ctcr_id>
2175

> <supplier_cmpd_id>
T0316

> <smiles>
CC(=O)NC1CCSC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{lipotropic,"mucolytic agent"}

> <synonyms>
{citiolone,1195-16-0,1195160,Citiolase,17896-21-8,17896218,Thioxidrene,Ahctl,"Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-","Acetamide, N(tetrahydro2oxo3thienyl)",Achtl,"DL-N-Acetylhomocysteine thiolact
one","DLNAcetylhomocysteine thiolactone",AHCT,"N-Acetylhomocysteine thiolactone","NAcetylhomocysteine thiolactone",N-(2-Oxotetrahydrothiophen-3-yl)acetamide,N(2Oxotetrahydrothiophen3yl)acetamide,N-Ace
tyl-dl-ho,NAcetyldlho,T0316,1503205,Prestw-644,Citiolone,CITIOLONE,"N-Acetyl-DL-homocysteine Thiolactone"}

> <pdid>
PD001052

> <targets>
{}

> <classes>
{hepatoprotectant}

> <pubchem_cids>
{14520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 49 55  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2560    7.2863    0.0000 C   0  0
   -6.9050    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2176    0.0000 C   0  0
   -5.3512    4.4919    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    5.1851   -6.0107    0.0000 O   0  0
    6.4856   -5.2633    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0
    3.8810   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0
    6.4791   -9.7579    0.0000 C   0  0
    6.4790   -8.2579    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7773   -7.5048    0.0000 C   0  0
    7.7751   -6.0048    0.0000 O   0  0
    7.7781  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 25  9  1  0
 24 26  1  0
 20 27  1  0
 17 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 28  1  0
 16 34  1  0
 12 35  1  0
  4 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20491

> <plate>
PLATE 013

> <well>
F15

> <supplier_cmpd_name>
Periplocin

> <ctcr_id>
13110

> <supplier_cmpd_id>
T5S1982

> <smiles>
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1253421-94-1,1253421941,SCHEMBL869252,"Periplogenin 3-(O-beta-glucopyranosyl-(1->4)-beta-sarmentopyranoside)","Periplogenin 3(Obetaglucopyranosyl(1>4)betasarmentopyranoside)",MCULE-6250153221,MCULE62
50153221,FT-0775374,FT0775374,T5S1982,Periplocin}

> <pdid>
PD066242

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3848144}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -2.5908   -6.0072    0.0000 C   0  0
   -2.4487   -7.4877    0.0000 C   0  0
   -0.9806   -7.7953    0.0000 C   0  0
   -0.2343   -6.4942    0.0000 N   0  0
   -1.2412   -5.3823    0.0000 N   0  0
   -0.3673   -9.1623    0.0000 C   0  0
   -1.2448  -10.3789    0.0000 F   0  0
    1.1249   -9.3144    0.0000 F   0  0
    0.2473  -10.5306    0.0000 F   0  0
   -5.1959   -3.0115    0.0000 N   0  0
   -6.4933   -3.7661    0.0000 C   0  0
   -7.7963   -3.0229    0.0000 C   0  0
   -9.0914   -3.7797    0.0000 C   0  0
  -10.3943   -3.0364    0.0000 F   0  0
   -9.0836   -5.2796    0.0000 C   0  0
   -7.7807   -6.0229    0.0000 C   0  0
   -7.7729   -7.5228    0.0000 Cl  0  0
   -6.4855   -5.2661    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20492

> <plate>
PLATE 013

> <well>
F16

> <supplier_cmpd_name>
Parimifasor

> <ctcr_id>
13111

> <supplier_cmpd_id>
T4640

> <smiles>
Clc1cccc(c1)C(=O)N\C(=N/c2cc(nn2)C(F)(F)F)Nc3cc(F)cc(Cl)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Parimifasor,1796641-10-5,1796641105,UNII-RQG8C1T7M4,UNIIRQG8C1T7M4,RQG8C1T7M4,"Parimifasor (INN)",CHEMBL3978527,SCHEMBL16794322,BCP32881,HY-109098,HY109098,CS-0039401,CS0039401,"LYC30937;LYC-30937;LY
C 30937","LYC30937;LYC30937;LYC 30937",T4640}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135565102}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    2.6044    2.9986    0.0000 C   0  0
    1.3071    3.7517    0.0000 C   0  0
    3.9049    3.7459    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
 28  8  1  0
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20493

> <plate>
PLATE 013

> <well>
F17

> <supplier_cmpd_name>
(+)-Pteryxin

> <ctcr_id>
6797

> <supplier_cmpd_id>
T5S1408

> <smiles>
C\C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)Oc2ccc3C=CC(=O)Oc3c12

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum5_000392,Spectrum5000392,Spectrum5-000392,"Spectrum5 000392",BSPBio_003339,BSPBio003339,BSPBio-003339,"BSPBio 003339",CHEMBL71876,SPECTRUM1504160,MEGxp0_001932,MEGxp0001932,MEGxp0-001932,"MEG
xp0 001932",SCHEMBL12062106,CHEBI:113551,ZINC3984029,CCG-40140,CCG40140,SDCCGMLS-0066830.P001,SDCCGMLS0066830.P001,BRD-K92006759-001-02-0,BRDK92006759001020,T5S1408,1504160,(+)-Pteryxin,PTERYXIN}

> <pdid>
PD065098

> <targets>
{}

> <classes>
{"muscle relaxant"}

> <pubchem_cids>
{5320509}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20494

> <plate>
PLATE 013

> <well>
F18

> <supplier_cmpd_name>
Peiminine

> <ctcr_id>
13032

> <supplier_cmpd_id>
T6S0105

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,20-Dihydroxycevan-6-one","3,20Dihydroxycevan6one",Kashmirine,18059-10-4,18059104,"Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-","Cevan6one, 3,20dihydroxy, (3beta,5alpha)","3,20-Dihydroxycevan-6-o
ne #","3,20Dihydroxycevan6one #",BBL033917,NSC282170,STL372912,AKOS025247998,NSC-282170,LS-15209,LS15209,DB-044399,DB044399,DB-053997,DB053997,T6S0105,T6S0109,Peiminine,Sipeimine}

> <pdid>
PD012037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5221}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20495

> <plate>
PLATE 013

> <well>
F19

> <supplier_cmpd_name>
Goitrin

> <ctcr_id>
13112

> <supplier_cmpd_id>
T2S1778

> <smiles>
C=CC1CNC(=S)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Goitrin,DL-Goitrin,DLGoitrin,13190-34-6,13190346,5-Vinyloxazolidine-2-thione,5Vinyloxazolidine2thione,"2-Oxazolidinethione, 5-ethenyl-","2Oxazolidinethione, 5ethenyl",(+/-)-goitrin,(+/)goitrin,"5-eth
enyl-1,3-oxazolidine-2-thione","5ethenyl1,3oxazolidine2thione",5-Ethenyl-2-oxazolidinethione,5Ethenyl2oxazolidinethione,(+-)-Goitrin,(+)Goitrin,"EINECS 236-145-3","EINECS 2361453","2-Oxazolidinethione
, 5-vinyl-, DL-","2Oxazolidinethione, 5vinyl, DL","( R",T5S0092,T2S1778,Epigoitrin}

> <pdid>
PD087182

> <targets>
{Others,Influenza Virus}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3034683}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1742   -4.0242    0.0000 C   0  0
   -2.6753   -5.4380    0.0000 C   0  0
   -1.4855   -6.3515    0.0000 C   0  0
   -0.2491   -5.5022    0.0000 O   0  0
   -1.5220   -7.8493    0.0000 C   0  0
   -0.2421   -8.6315    0.0000 O   0  0
   -4.1136   -5.8636    0.0000 O   0  0
   -3.0158   -2.7825    0.0000 O   0  0
    2.5981    1.5000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  9 10  1  0
 10  1  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
  4 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20496

> <plate>
PLATE 013

> <well>
F20

> <supplier_cmpd_name>
Crotonoside

> <ctcr_id>
13113

> <supplier_cmpd_id>
T6S0033

> <smiles>
C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoguanosine,NSC12161,9-(b-D-Arabinofuranosyl)isoguanine,9(bDArabinofuranosyl)isoguanine,NSC-12161,"Isoguanine, 9-.beta.-D-ribofuranosyl-","Isoguanine, 9.beta.Dribofuranosyl",Oprea1_714106,Oprea17141
06,Oprea1-714106,"Oprea1 714106","Adenosine,2-dihydro-2-oxo-","Adenosine,2dihydro2oxo",2-Hydroxyadenosine;Isoguanosine,2Hydroxyadenosine;Isoguanosine,CHEMBL296017,SCHEMBL6683263,DTXSID70939474,38819-1
1-3,38819113,BCP3447,T6S0033,Crotonoside}

> <pdid>
PD086883

> <targets>
{Others,FLT3,HDAC}

> <classes>
{Others,Cell Cycle/DNA Damage,Epigenetics,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{223996}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 46 45  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   32.4998    2.2500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.6997    2.2500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   42.8997    2.2500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7989    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20497

> <plate>
PLATE 013

> <well>
F21

> <supplier_cmpd_name>
Solanesol

> <ctcr_id>
3729

> <supplier_cmpd_id>
T3236

> <smiles>
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO

> <pd_targets>
{MAPT,RORC,ACHE,ALOX15,KMT2A,MEN1,CYP3A4,TRPM8,MAOB,NA,FTL,UGT1A1,NR1H4,MVK,TRPA1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F
 member 3",Enzyme,"Epigenetic regulator","Ion channel",Hydrolase,Oxidoreductase,Reader,Protease,"Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Cysteine protease","Cytochrome P450 family 3"
,"Transient receptor potential channel","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4","Unclassified protein",Transferase,"Nuclear hormone
 receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,"Ion channels","Acetylcholine turnover","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels",Lipoxyge
nases,"CYP3 family","Transient Receptor Potential channels","Catecholamine turnover","UDP glucuronosyltransferases (UGT)","Lanosterol biosynthesis pathway","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs",Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Phospholipid metabolism","Biosynthesis of specialized pror
esolving mediators (SPMs)","Stimuli-sensing channels","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","TRP channels","Synthesis of PC","Biosynt
hesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs",Disease,"Vesicle-mediated transport","Biological oxidatio
ns","Infectious disease","Membrane Trafficking","Diseases of metabolism","Phase I - Functionalization of compounds","Influenza Infection","trans-Golgi Network Vesicle Budding","Metabolic disorders of 
biological oxidation enzymes","Metabolism of steroids","Amine Oxidase reactions","Virus Assembly and Release","Golgi Associated Vesicle Biogenesis","Defective UGT1A1 causes hyperbilirubinemia","Bile a
cid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Assembly of Viral Components at the 
Budding Site","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golg
i Apparatus","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{13190-97-1,13190971,Nonaisoprenol,Betulanonaprenol,UNII-FF31XTR2N4,UNIIFF31XTR2N4,MFCD00070279,FF31XTR2N4,CHEBI:26718,SR-05000002169,SR05000002169,"Solanesol (Nonaisoprenol)","Betulaprenol 9",C45H74O
,"Solanesol from tobacco",SCHEMBL182776,SPECTRUM1505325,(z,z,e,e),T3236,1505325,SOLANESOL,Solanesol}

> <pdid>
PD000655

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5477212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    8.2907   -0.5240    0.0000 C   0  0
    6.8220   -0.8290    0.0000 O   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.7982   -3.1201    0.0000 C   0  0
    2.4031   -4.4928    0.0000 C   0  0
    1.5169   -5.7029    0.0000 C   0  0
    0.0257   -5.5405    0.0000 C   0  0
   -0.5793   -4.1679    0.0000 C   0  0
    0.3070   -2.9577    0.0000 C   0  0
    0.0006   -1.4902    0.0000 N   0  0
    1.3024   -0.7451    0.0000 C   0  0
    1.4648    0.7461    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20498

> <plate>
PLATE 013

> <well>
F22

> <supplier_cmpd_name>
SU 5214

> <ctcr_id>
13114

> <supplier_cmpd_id>
T3569

> <smiles>
COc1ccccc1/C=C/1\c2ccccc2NC1=O

> <pd_targets>
{FTL,NPC1,RORC}

> <pathway_gtopdb>
{"Unclassified protein",Transporter,"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 
1 group F member 3"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","Nuclear hormone receptors","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Vesicle-mediated transport","Transport of small molecules","Gene expression (Transcription)","Membrane Trafficking","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Transc
ription","trans-Golgi Network Vesicle Budding","Plasma lipoprotein clearance","Generic Transcription Pathway","Golgi Associated Vesicle Biogenesis","LDL clearance","Transcriptional regulation by RUNX3
","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL444673,SCHEMBL16442345,HMS548H08,ZINC81057,AKOS002238332,"3-((2-methoxyphenyl)methylidene)-2,3-dihydro-1H-indol-2-one","3((2methoxyphenyl)methylidene)2,3dihydro1Hindol2one",T3569,"SU 5214"}

> <pdid>
PD065040

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{672250}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  1  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20499

> <plate>
PLATE 013

> <well>
G3

> <supplier_cmpd_name>
Favipiravir

> <ctcr_id>
11260

> <supplier_cmpd_id>
T6833

> <smiles>
c1(c(ncc(n1)F)O)C(=O)N

> <pd_targets>
{GABRA1,REP,PA,PB1,PB2}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Transferase,"GABA-A receptor"}

> <pathway_chembl>
{"Ion channels","Other protein targets","Ligand-gated ion channels","Anti-infective targets","GABA<sub>A</sub> receptors","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","GABA receptor activatio
n","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Favipiravir,259793-96-9,259793969,6-FLUORO-3-HYDROXYPYRAZINE-2-CARBOXAMIDE,6FLUORO3HYDROXYPYRAZINE2CARBOXAMIDE,T-705,T705,"6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide","6fluoro3oxo3,4dihydropyra
zine2carboxamide","Favipiravir (T-705)","Favipiravir (T705)",6-fluoro-3-hydroxy-2-pyrazinecarboxamide,6fluoro3hydroxy2pyrazinecarboxamide,5-fluoro-2-oxo-1H-pyrazine-3-carboxamide,5fluoro2oxo1Hpyrazine
3carboxamide,"T 705",UNII-EW5G,UNIIEW5G,T6833}

> <pdid>
PD021515

> <targets>
{"RNA-dependent RNA polymerase"}

> <classes>
{Others}

> <pubchem_cids>
{492405}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20500

> <plate>
PLATE 013

> <well>
G4

> <supplier_cmpd_name>
D-Pinitol

> <ctcr_id>
7986

> <supplier_cmpd_id>
T3823

> <smiles>
COC1C(O)C(O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"6-methoxycyclohexane-1,2,3,4,5-pentol","6methoxycyclohexane1,2,3,4,5pentol",Quebrachit,MLS002639102,NSC26254,NSC43336,"Inositol, L-chiro-","Inositol, Lchiro","6-methoxycyclohexane-1,2,3,4,5-pentaol"
,"6methoxycyclohexane1,2,3,4,5pentaol",Matezit,Sennit,484-68-4,484684,"Quebrachitol, (-)-","Quebrachitol, ()","Pinitol, (+)-","Pinitol, (+)","L-chiro-Inositol, 2-O-methyl-","LchiroInositol, 2Omethyl",
NSC-26254,T3823,TMS0719,D-Pinitol,Sequoyitol}

> <pdid>
PD001325

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{230881}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 O   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8805   -1.4410    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  5 12  1  0
  3 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20501

> <plate>
PLATE 013

> <well>
G5

> <supplier_cmpd_name>
Mycophenolic Acid Impurity

> <ctcr_id>
13115

> <supplier_cmpd_id>
T3097

> <smiles>
Cc1c(cc(c2c1COC2=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5,7-dihydroxy-4-methylphthalide","5,7dihydroxy4methylphthalide",27979-57-3,27979573,"5,7-Dihydroxy-4-methyl-1(3H)-isobenzofuranone","5,7Dihydroxy4methyl1(3H)isobenzofuranone","5,7-dihydroxy-4-methyl
-3H-2-benzofuran-1-one","5,7dihydroxy4methyl3H2benzofuran1one","5,7-Dihydroxy-4-methylisobenzofuran-1(3H)-one","5,7Dihydroxy4methylisobenzofuran1(3H)one","Phthalide, 5,7-dihydroxy-4-methyl-","Phthalid
e, 5,7dihydroxy4methyl",U,T3097,"Mycophenolic Acid Impurity"}

> <pdid>
PD056417

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14503052}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

122134  0  0  1  0            999 V2000
   -5.0945   -2.5623    0.0000 Cl  0  0
   -3.8000   -3.3200    0.0000 C   0  0
   -2.5000   -2.5900    0.0000 C   0  0
   -2.5000   -1.0300    0.0000 O   0  0
   -1.2300   -0.2800    0.0000 C   0  0
   -1.2300    1.2100    0.0000 C   0  0
   -2.7084    0.9488    0.0000 O   0  0
   -3.6741    2.0977    0.0000 C   0  0  2  0  0  0
   -3.1595    3.5068    0.0000 O   0  0
   -4.1224    4.6569    0.0000 C   0  0  1  0  0  0
   -5.5999    4.3981    0.0000 C   0  0  1  0  0  0
   -6.5628    5.5483    0.0000 O   0  0
   -6.1145    2.9892    0.0000 C   0  0  2  0  0  0
   -7.5920    2.7303    0.0000 O   0  0
   -5.1516    1.8390    0.0000 C   0  0  1  0  0  0
   -6.1200    0.6924    0.0000 N   0  0
   -5.6121   -0.7199    0.0000 C   0  0
   -4.1359   -0.9856    0.0000 O   0  0
   -6.5805   -1.8665    0.0000 C   0  0
   -6.0727   -3.2787    0.0000 C   0  0
   -7.0411   -4.4253    0.0000 C   0  0
   -6.5332   -5.8376    0.0000 C   0  0
   -7.5016   -6.9842    0.0000 C   0  0
   -6.9937   -8.3965    0.0000 C   0  0
   -7.9621   -9.5431    0.0000 C   0  0
   -7.4542  -10.9554    0.0000 C   0  0
   -8.4226  -12.1019    0.0000 C   0  0
   -7.9150  -13.5135    0.0000 C   0  0
   -9.8989  -11.8363    0.0000 C   0  0
   -4.1238    6.1578    0.0000 C   0  0
   -4.9900    6.6575    0.0000 O   0  0
   -3.2581    6.6583    0.0000 O   0  0
    0.0200    1.9600    0.0000 C   0  0
    0.0200    3.4200    0.0000 O   0  0
    0.0200    4.9100    0.0000 C   0  0
    1.3400    5.6900    0.0000 C   0  0
    1.3000    7.2400    0.0000 C   0  0
    0.0000    7.9400    0.0000 C   0  0
    0.0000    9.4000    0.0000 C   0  0
    1.0900   10.2200    0.0000 C   0  0  1  0  0  0
    1.0900   13.2800    0.0000 N   0  0
    2.5600   14.5600    0.0000 C   0  0
    3.7667   13.6691    0.0000 O   0  0
    3.1900   15.9800    0.0000 C   0  0  2  0  0  0
    4.7900   15.9800    0.0000 C   0  0
    4.8400   14.4000    0.0000 C   0  0
    6.1400   13.6700    0.0000 C   0  0
    6.0900   12.1400    0.0000 O   0  0
    6.0600   10.6400    0.0000 C   0  0
    5.0300    9.8400    0.0000 C   0  0
    5.0000    8.2600    0.0000 C   0  0
    3.7800    7.4300    0.0000 C   0  0  2  0  0  0
    2.4800    8.1000    0.0000 N   0  0
    2.3900    9.5600    0.0000 C   0  0
    3.6436   10.3837    0.0000 O   0  0
    3.8300    4.0400    0.0000 C   0  0
    5.3300    4.0511    0.0000 O   0  0
    3.8300   -0.1000    0.0000 N   0  0
    2.6400   -0.9500    0.0000 C   0  0  2  0  0  0
    1.3400   -0.2600    0.0000 C   0  0
    0.0200   -1.0300    0.0000 C   0  0
    1.3400    1.1800    0.0000 C   0  0
    2.6400   -2.5900    0.0000 C   0  0
    3.9618   -3.2990    0.0000 O   0  0
    1.4200   -3.4000    0.0000 N   0  0
    1.5000   -4.8800    0.0000 C   0  0  2  0  0  0
    2.8000   -5.5400    0.0000 C   0  0
    2.8500   -7.0800    0.0000 C   0  0
    4.1900   -7.7800    0.0000 C   0  0
    4.2300   -9.3000    0.0000 C   0  0
    5.5200   -9.9000    0.0000 C   0  0
    6.7461   -9.0379    0.0000 O   0  0
    8.1087   -9.6671    0.0000 C   0  0  1  0  0  0
    8.2407  -11.1614    0.0000 O   0  0
    9.6008  -11.7941    0.0000 C   0  0  1  0  0  0
   10.8287  -10.9327    0.0000 C   0  0  1  0  0  0
   12.1887  -11.5654    0.0000 O   0  0
   10.6967   -9.4385    0.0000 C   0  0  2  0  0  0
   11.9246   -8.5770    0.0000 O   0  0
    9.3366   -8.8058    0.0000 C   0  0  2  0  0  0
    9.2046   -7.3116    0.0000 O   0  0
    9.7298  -13.2894    0.0000 C   0  0
    8.5006  -14.1491    0.0000 O   0  0
    5.5200  -11.6300    0.0000 C   0  0
    4.3400  -12.2800    0.0000 C   0  0
    4.3875  -13.7792    0.0000 O   0  0
    2.9600  -11.6300    0.0000 C   0  0
    3.0100  -10.0600    0.0000 C   0  0
    1.7900   -9.2500    0.0000 C   0  0  2  0  0  0
    0.4900   -9.8600    0.0000 N   0  0
   -0.7900   -9.1700    0.0000 C   0  0
   -2.0931   -9.9130    0.0000 O   0  0
   -0.7400   -7.9200    0.0000 C   0  0  1  0  0  0
    0.3600   -7.1700    0.0000 N   0  0
    0.2800   -5.7000    0.0000 C   0  0
   -0.6150   -5.2540    0.0000 O   0  0
   -2.4200   -7.1700    0.0000 C   0  0  2  0  0  0
   -3.6921   -7.9648    0.0000 O   0  0
   -2.3700   -5.7000    0.0000 C   0  0
   -3.8000   -4.8800    0.0000 C   0  0
   -1.1100   -4.8400    0.0000 C   0  0
   -1.1200   -3.3200    0.0000 C   0  0
    1.8955   -7.7521    0.0000 C   0  0
    2.7942   -7.3135    0.0000 O   0  0
    1.0665   -7.1929    0.0000 O   0  0
    5.4400   -6.9200    0.0000 C   0  0
    6.7740   -7.6059    0.0000 O   0  0
    5.4100   -5.2900    0.0000 C   0  0
    4.1500   -4.6700    0.0000 C   0  0
    6.4000    7.6100    0.0000 C   0  0
    6.5504    6.1176    0.0000 Cl  0  0
    7.6200    8.5100    0.0000 C   0  0
    8.9590    7.8339    0.0000 O   0  0
    7.6200    9.9700    0.0000 C   0  0
    7.4600   14.4800    0.0000 C   0  0
    8.7690   13.7475    0.0000 O   0  0
    7.4600   16.0500    0.0000 C   0  0
    6.1400   16.8000    0.0000 C   0  0
    2.3616   17.2289    0.0000 N   0  0
    0.8644   17.1366    0.0000 C   0  0
   -1.2800    7.1100    0.0000 C   0  0
   -1.2800    5.6100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 10 30  1  1
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  1
 53 54  1  0
 54 40  1  0
 54 55  2  0
 52 56  1  0
 56 57  2  0
 56 58  1  0
 59 58  1  1
 59 60  1  0
 60 61  2  0
 61  5  1  0
 60 62  1  0
 62 33  2  0
 59 63  1  0
 63 64  2  0
 63 65  1  0
 66 65  1  6
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 73 72  1  6
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  6
 76 78  1  0
 78 79  1  1
 78 80  1  0
 80 73  1  0
 80 81  1  1
 75 82  1  1
 82 83  1  0
 71 84  1  0
 84 85  2  0
 85 86  1  0
 85 87  1  0
 87 88  2  0
 88 70  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
 93 94  1  6
 94 95  1  0
 95 66  1  0
 95 96  2  0
 93 97  1  0
 97 98  1  6
 97 99  1  0
 99100  2  0
100  2  1  0
 99101  1  0
101102  2  0
102  3  1  0
 89103  1  6
103104  2  0
103105  1  0
 69106  2  0
106107  1  0
106108  1  0
108109  2  0
109 67  1  0
 51110  2  0
110111  1  0
110112  1  0
112113  1  0
112114  2  0
114 49  1  0
 47115  2  0
115116  1  0
115117  1  0
117118  2  0
118 45  1  0
 44119  1  1
119120  1  0
 38121  1  0
121122  2  0
122 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20502

> <plate>
PLATE 013

> <well>
G6

> <supplier_cmpd_name>
Dalbavancin Impurity

> <ctcr_id>
10910

> <supplier_cmpd_id>
T2692

> <smiles>
Clc1c2Oc3c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)CCCCCCCCC(C)C)C(=O)O)c4Oc5ccc(C[C@H]6NC(=O)[C@H](c7cc(Oc8cc([C@H](NC6=O)C(=O)N[C@H](c(c3)c4)C(=O)N[C@@H]3c4cc(c6c(O[C@H]9O[C@@H]([C@@H](O)[C@H](
O)[C@@H]9O)CO)cc(O)cc6[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)c(c1)cc2)C(=O)O)c(O)cc4)c(Cl)c(O)c8)c(O)cc7)NC)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2692,"Dalbavancin Impurity"}

> <pdid>
PD076368

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{133640193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 N   0  0
    6.4949   -5.2543    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5627   -4.4996    0.0000 C   0  0
   -3.8791   -2.2197    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 24  2  3
 24 11  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20503

> <plate>
PLATE 013

> <well>
G7

> <supplier_cmpd_name>
Glutaminase C-IN-1

> <ctcr_id>
8322

> <supplier_cmpd_id>
T3964

> <smiles>
CN(C)c1ccc(cc1Br)C2Nc3ccc4ccccc4c3C5=C2C(=O)CC(C)(C)C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LUTAMINASE CIN","Glutaminase C-IN-1","Glutaminase CIN1",311795-38-7,311795387,"Compound 968",CHEBI:60279,GLS-IN-968,GLSIN968,"GAC Inhibitor 968",MLS006011732,SCHEMBL2635251,CHEMBL2133369,DTXSID90389
215,GLS-968,GLS968,HMS3865C03,BCP18024,EX-A2335,EXA2335,"Glutaminase C-IN-1; Compound 968","Glutaminase CIN1; Compound 968",QC-219,QC219,AKOS000,T3964,5460,968}

> <pdid>
PD003685

> <targets>
{Glutaminase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{3099980}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3271    3.0485    0.0000 O   0  0
   -8.8198    2.8923    0.0000 P   0  0
   -9.4301    1.5221    0.0000 O   0  0
  -10.3116    2.7356    0.0000 O   0  0
   -9.7016    4.1057    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20504

> <plate>
PLATE 013

> <well>
G8

> <supplier_cmpd_name>
2'-Deoxycytidine 5'-monophosphate

> <ctcr_id>
13116

> <supplier_cmpd_id>
T4731

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{03265,1032-65-1,1032651,dCMP,"2'-Deoxycytidine-5'-monophosphoric acid","2'Deoxycytidine5'monophosphoric acid","deoxycytidylic acid","deoxycytidine monophosphate",2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE,2'D
EOXYCYTIDINE5'MONOPHOSPHATE,"2'-Deoxycytidine 5'-monophosphate","2'Deoxycytidine 5'monophosphate","5'-Cytidylic acid, 2'-deoxy-","5'Cytidylic acid, 2'deoxy",Deoxycytidylate,Deoxycytidine-5'-m,Deoxycyt
idine5'm,T4731}

> <pdid>
PD059474

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13945}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    7.5632   -5.9954    0.0000 Br  0  5
    5.0632   -5.9954    0.0000 Br  0  5
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5800    0.0304    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2643   -2.2302    0.0000 C   0  0
   -2.5453   -3.0105    0.0000 C   0  0
   -2.5101   -4.5101    0.0000 C   0  0
   -1.1938   -5.2294    0.0000 C   0  0
    0.0873   -4.4491    0.0000 C   0  0
    0.0520   -2.9495    0.0000 C   0  0
   -1.1585   -6.7297    0.0000 C   0  0
   -2.4384   -7.5122    0.0000 C   0  0
   -2.4007   -9.0117    0.0000 C   0  0
   -1.0833   -9.7289    0.0000 C   0  0
    0.1965   -8.9466    0.0000 C   0  0
    0.1589   -7.4470    0.0000 C   0  0
   -1.0455  -11.2293    0.0000 C   0  0
    0.2734  -11.9437    0.0000 O   0  0
   -2.3283  -10.4918    0.0000 C   0  0
   -3.6073  -11.2756    0.0000 N   0  3
   -3.6111   -9.7756    0.0000 C   0  0
   -4.8675  -12.0892    0.0000 C   0  0
   -3.5680  -12.7751    0.0000 C   0  0
   -2.2498  -13.4908    0.0000 C   0  0
   -0.9708  -12.7071    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  4  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 24  1  0
M  CHG  4   1  -1   2  -1   4   1  27   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20505

> <plate>
PLATE 013

> <well>
G9

> <supplier_cmpd_name>
Hemicholinium-3

> <ctcr_id>
4155

> <supplier_cmpd_id>
T2227

> <smiles>
[Br-].[Br-].C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4

> <pd_targets>
{SLC5A7,ALDH1A1,SLC18A3,RAD52,POLB,KDM4E,SLC44A1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Epigenetic regulator","Electrochemical transporter",Oxidoreductase,Eraser,"SLC superfamily of solute carriers","Lysine demethylase","SLC05 family of sodium
-dependent glucose transporters","SLC18 family of vesicular amine transporters","Jumonji domain-containing"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","SLC5 family of sodium-dependent glucose transporters","SLC18 family of vesicular amine transporters","1.14.11.
- Histone demethylases","SLC44 choline transporter-like family","Choline transporter"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","DNA Repair","Disorders of transmembrane transporters","Biological oxidations","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Base Exci
sion Repair","Metabolism of lipids","SLC transporter disorders","Phase I - Functionalization of compounds","Neurotransmitter release cycle","Homology Directed Repair","Resolution of Abasic Sites (AP s
ites)","Phospholipid metabolism","Defective SLC5A7 causes distal hereditary motor neuronopathy 7A (HMN7A)","Ethanol oxidation","Acetylcholine Neurotransmitter Release Cycle","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycerophospholipid biosynthesis","HDR through Single Strand Anneali
ng (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW39,Hemicholinium-3,Hemicholinium3,312-45-8,312458,"Hemicholinium bromide","HEMICHOLINIUM 3","Hemicholinium dibromide",Hemicholine,"Hemicholinium-3 dibromide","Hemicholinium3 dibromide",UNII-65NY
3I7ZD0,UNII65NY3I7ZD0,"Hemicholinium-3 bromide","Hemicholinium3 bromide","Hemicholinium 3 dibromide",HC-3,HC3,65NY3I7ZD0,(3H)hemicholinium-3,(3H)hemicholinium3,(3H)-,(3H),T2227,Prestw-393}

> <pdid>
PD013241

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9399}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    5.0987   -0.0002    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20506

> <plate>
PLATE 013

> <well>
G10

> <supplier_cmpd_name>
2,6-Dihydroxypyridine hydrochloride

> <ctcr_id>
13117

> <supplier_cmpd_id>
T4720

> <smiles>
Cl.Oc1cccc(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,6Dihydroxypyridine hydrochloride",10357-84-3,10357843,"6-Hydroxy-2-oxopyridinium chloride","6Hydroxy2oxopyridinium chloride","6-Hydroxypyridin-2(1H)-one hydrochloride","6Hydroxypyridin2(1H)one hyd
rochloride","Pyridine-2,6-diol hydrochloride","Pyridine2,6diol hydrochloride",MFCD00012817,6-hydroxy-1H-pyridin-2-one;hydrochloride,6hydroxy1Hpyridin2one;hydrochloride,"2, hydrochloride",2,6-DIHYDROXY
PYR,6DIHYDROXYPYR,T4720,"2,6-Dihydroxypyridine hydrochloride"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3084068}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -4.0497    4.4250    0.0000 O   0  0
   -1.7974    5.7210    0.0000 N   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7951    8.3214    0.0000 C   0  0
   -2.5451    9.6205    0.0000 C   0  0
   -4.0451    9.6205    0.0000 C   0  0
   -4.7951    8.3215    0.0000 C   0  0
   -4.0452    7.0225    0.0000 C   0  0
   -4.7950   10.9196    0.0000 F   0  0
   -3.8805    1.4410    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18  8  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 16 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20507

> <plate>
PLATE 013

> <well>
G11

> <supplier_cmpd_name>
FDI-6

> <ctcr_id>
13118

> <supplier_cmpd_id>
T4005

> <smiles>
C1=CSC(=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)F)N

> <pd_targets>
{TP53,RXFP1,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Relaxin 
receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Cell Cycle Checkpoints","Infectious disease","Transmission across Chemical Synapses","G1/S DNA Damage Checkpoints","Leishmania infection","Neurotransmitter rec
eptors and postsynaptic signal transmission","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","p53-Dependent 
G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines
 production","Activation of AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DI,313380-27-7,313380277,FDI-6,FDI6,"FDI 6","SALOR-INT L224693-1EA","SALORINT L2246931EA",CHEMBL1597711,SCHEMBL19853111,AOB6973,HMS1798G15,KUC110113N,BCP29478,EX-A4646,EXA4646,ZINC8589864,CCG-65272,C
CG65272,MFCD01416826,NCGC00099374,RSC002223,s9689,STK166499,AKOS001641922,"NCGC 00099374",MCULE-575735,MCULE575735,T4005}

> <pdid>
PD016371

> <targets>
{FOXM1}

> <classes>
{Others}

> <pubchem_cids>
{5175738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0  2  0  0  0
   -1.2979    3.7488    0.0000 O   0  0
   -1.2955    5.2488    0.0000 C   0  0  2  0  0  0
    0.0070    5.9945    0.0000 C   0  0
    1.3045    5.2402    0.0000 O   0  0
    2.6069    5.9859    0.0000 C   0  0  2  0  0  0
    2.7472    7.4665    0.0000 O   0  0
    4.2149    7.7761    0.0000 C   0  0
    4.9628    6.4758    0.0000 C   0  0  2  0  0  0
    5.5489    5.0951    0.0000 O   0  0
    5.8197    7.6917    0.0000 C   0  0
    5.2123    9.0632    0.0000 O   0  0
    3.9573    5.3627    0.0000 C   0  0  1  0  0  0
    4.2582    3.8932    0.0000 O   0  0
   -2.5933    6.0009    0.0000 C   0  0  1  0  0  0
   -2.5910    7.5009    0.0000 O   0  0
   -3.8936    5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914    6.0050    0.0000 O   0  0
   -3.8959    3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 23  1  0
 30 31  1  1
 20 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 18  1  0
 36 37  1  6
 12 38  1  0
 38  8  1  0
 38 39  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20508

> <plate>
PLATE 013

> <well>
G12

> <supplier_cmpd_name>
Mirificin

> <ctcr_id>
13119

> <supplier_cmpd_id>
T4587

> <smiles>
Oc1ccc(cc1)C5=COc2c(ccc(O)c2[C@@H]4O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)C5=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mirificin,"Puerarin apioside",103654-50-8,103654508,SCHEMBL4450630,CHEBI:85168,HY-N2134,HYN2134,LMPK12050008,MFCD29048571,ZINC59727956,AKOS032946003,CS-0018685,CS0018685,Q27158378,T4587}

> <pdid>
PD099108

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21676217}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 S   0  5
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2494    0.0000 O   0  0
    2.6016    2.9971    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6044   -2.9986    0.0000 O   0  0
    3.9057   -3.7463    0.0000 C   0  0
    3.9097   -5.2463    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
   16.6990    1.1281    0.0000 Au  0  3
   11.5990    1.8778    0.0000 P   0  0
   10.2990    2.6278    0.0000 C   0  0
    8.9997    1.8782    0.0000 C   0  0
   12.8990    2.6278    0.0000 C   0  0
   14.1982    1.8782    0.0000 C   0  0
   11.6021    0.3770    0.0000 C   0  0
   12.9022   -0.3712    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
M  CHG  2   7  -1  25   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20509

> <plate>
PLATE 013

> <well>
G13

> <supplier_cmpd_name>
Auranofin

> <ctcr_id>
11011

> <supplier_cmpd_id>
T1303

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C.[Au+].P(CC)(CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AURANOFIN,SCHEMBL5188854,Q421230,T1303,Auranofin}

> <pdid>
PD055562

> <targets>
{TrxR,Bacterial,SARS-CoV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{16667669}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20510

> <plate>
PLATE 013

> <well>
G14

> <supplier_cmpd_name>
Acetanilide

> <ctcr_id>
3749

> <supplier_cmpd_id>
T0406

> <smiles>
CC(=O)Nc1ccccc1

> <pd_targets>
{NAPRT,HSD17B10}

> <pathway_gtopdb>
{Enzyme,Ligase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of amino acids and derivatives","Metabolism of water-soluble vitamins and cofactors","Branched-chain amino acid catabolism","Nicotinate m
etabolism","Nicotinamide salvaging"}

> <broad_targets>
{}

> <broad_moa>
{"hydrogen peroxide decomposition inhibitor"}

> <synonyms>
{acetanilide,N-Phenylacetamide,NPhenylacetamide,103-84-4,103844,Antifebrin,Acetanil,Acetamidobenzene,"Acetamide, N-phenyl-","Acetamide, Nphenyl",N-Acetylaniline,NAcetylaniline,Acetylaniline,Acetanilid
,"Acetic acid anilide",Acetylaminobenzene,Acetoanilide,Phenalgene,Phenalgin,"Aniline, N-acetyl-","Aniline, Nacetyl",N-acety,Nacety,T0406,1501173,Acetanilide,ACETANILIDE}

> <pdid>
PD001483

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{904}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 S   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9303   -5.8793    0.0000 C   0  0
    4.4053   -7.2886    0.0000 C   0  0
    3.1910   -8.1691    0.0000 C   0  0
    1.9783   -7.2863    0.0000 C   0  0
    2.4431   -5.8602    0.0000 S   0  0
    0.5520   -7.7451    0.0000 N   0  3
   -0.5604   -6.7387    0.0000 O   0  0
    0.2362   -9.2114    0.0000 O   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
M  CHG  2  14   1  16  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20511

> <plate>
PLATE 013

> <well>
G15

> <supplier_cmpd_name>
CCF642

> <ctcr_id>
11807

> <supplier_cmpd_id>
T6800

> <smiles>
S1C(=S)N(C(=O)/C/1=C\c1ccc(s1)[N+](=O)[O-])c1ccc(cc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCF642,346640-08-2,346640082,CCF-642,SCHEMBL21296192,SCHEMBL21296193,"CCF 642",EX-A2022,EXA2022,ZINC4505807,AKOS000413547,CS-5782,CS5782,BS-16924,BS16924,HY-100430,HY100430,ST51061318,T6800}

> <pdid>
PD052722

> <targets>
{"protein disulfide isomerases"}

> <classes>
{Others}

> <pubchem_cids>
{1820764}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
   11.4915   -1.5066    0.0000 Cl  0  0
    8.9915   -1.5066    0.0000 Cl  0  0
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20512

> <plate>
PLATE 013

> <well>
G16

> <supplier_cmpd_name>
Eprazinone dihydrochloride

> <ctcr_id>
6375

> <supplier_cmpd_id>
T3034

> <smiles>
Cl.Cl.CCOC(CN1CCN(CC1)CC(C)C(=O)c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{10402-53-6,10402536,"EPRAZINONE DIHYDROCHLORIDE","eprazinone hydrochloride",Eftapan,Resplen,"Eprazinone HCl",UNII-394X1L8I9Y,UNII394X1L8I9Y,Mucitux,"Eprazinone (dihydrochloride)","Eprazinone hydrochl
oride (JAN)",CHEBI:31551,394X1L8I9Y,1-(2-Benzoylpropyl)-2-(2-,1(2Benzoylpropyl)2(2,T3034,S4137,"Eprazinone dihydrochloride","Eprazinone 2HCl"}

> <pdid>
PD014150

> <targets>
{Others,Free Base,Neurokinin Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{73356,91981449}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  5
   10.2999    1.1254    0.0000 Na  0  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
M  CHG  4   1   1   2  -1  12  -1  13   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20513

> <plate>
PLATE 013

> <well>
G17

> <supplier_cmpd_name>
Eprodisate disodium

> <ctcr_id>
10925

> <supplier_cmpd_id>
T0382

> <smiles>
[Na+].[O-]S(=O)(=O)CCCS(=O)(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eprodisate disodium",36589-58-9,36589589,"Eprodisate sodium","Disodium 1,3-Propanedisulfonate","Disodium 1,3Propanedisulfonate",NC-503,NC503,"Disodium propane-1,3-disulfonate","Disodium propane1,3di
sulfonate",Kiacta,"1,3-Propanedisulfonic acid disodium salt","1,3Propanedisulfonic acid disodium salt","1,3-Propanedisulfonic acid, disodium salt","1,3Propanedisulfonic acid, disodium salt",Eprodisat,
T0382}

> <pdid>

> <targets>
{SAA}

> <classes>
{Others}

> <pubchem_cids>
{6451143}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    6.3990    2.2515    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
    0.0000    4.5000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2499    0.0000 C   0  0
   -7.7935    6.0030    0.0000 O   0  0
   -7.7913    7.5030    0.0000 C   0  0
   -6.4952    3.7499    0.0000 C   0  0
   -7.7942    2.9999    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 12  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  1
 22 23  1  0
 23  6  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20514

> <plate>
PLATE 013

> <well>
G18

> <supplier_cmpd_name>
Phellodendrine chloride

> <ctcr_id>
13120

> <supplier_cmpd_id>
T5S0777

> <smiles>
[Cl-].COc2cc3C[N+]4(C)CCc1cc(OC)c(O)cc1[C@@H]4Cc3cc2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phellodendrine chloride",104112-82-5,104112825,l-(-)-N-Methylcoreximine,l()NMethylcoreximine,Phellodendrine-chloride,Phellodendrinechloride,"Phellodendrine HCl","13a-alpha-BERBINIUM, 2,11-DIHYDROXY-
3,10-DIMETHOXY-7-METHYL-, CHLORIDE","13aalphaBERBINIUM, 2,11DIHYDROXY3,10DIMETHOXY7METHYL, CHLORIDE",C20H24NO4.Cl,EBD86511,MFCD01732398,AKOS037514775,T5S0777,T6S0781,Phellodendrine}

> <pdid>
PD086913

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{59818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20515

> <plate>
PLATE 013

> <well>
G19

> <supplier_cmpd_name>
Cimifugin

> <ctcr_id>
13121

> <supplier_cmpd_id>
T3383

> <smiles>
CC(C)([C@@H]1Cc2c(O1)cc1c(c2OC)c(=O)cc(o1)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cimifugin,37921-38-3,37921383,C09000,AKOS015896760,AC1L9C0B,CHEBI:3701,DTXSID10331690,HY-N0634,HYN0634,ZINC4097841,MFCD23105630,s9028,ZINC04097841,CCG-267533,CCG267533,CS-3794,CS3794,N1342,Q27106170,
T3383}

> <pdid>
PD011950

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441960}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 39  0  0  1  0            999 V2000
   19.6061   -1.7611    0.0000 O   0  0
   17.1061   -1.7611    0.0000 O   0  0
   14.6061   -1.7611    0.0000 O   0  0
   12.1061   -1.7611    0.0000 Na  0  3
    9.6061   -1.7611    0.0000 Na  0  3
    7.0592   -0.7054    0.0000 C   0  0
    5.9990   -1.7665    0.0000 O   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    5.7190   -5.7266    0.0000 C   0  0
    4.6611   -6.7899    0.0000 O   0  0
    7.1696   -6.1118    0.0000 N   0  0
    7.5606   -7.5546    0.0000 C   0  0  1  0  0  0
    8.8583   -8.3022    0.0000 C   0  0
   10.3583   -8.3008    0.0000 S   0  0
   11.1095   -9.5991    0.0000 C   0  0
   10.3607  -10.8988    0.0000 C   0  0
    8.8607  -10.9002    0.0000 C   0  0
    8.1095   -9.6019    0.0000 N   0  0
    6.8118   -8.8543    0.0000 C   0  0
    5.3633   -9.2439    0.0000 O   0  0
    8.1142  -12.2022    0.0000 C   0  0
    8.8672  -13.4995    0.0000 O   0  0
    6.6142  -12.2062    0.0000 O   0  5
   11.1150  -12.1964    0.0000 C   0  0
   12.6158  -12.1928    0.0000 S   0  0
   13.3701  -13.4903    0.0000 C   0  0
   12.6214  -14.7902    0.0000 N   0  0
   13.3726  -16.0885    0.0000 C   0  0
   12.6239  -17.3882    0.0000 O   0  0
   14.8726  -16.0871    0.0000 C   0  0
   15.6214  -14.7873    0.0000 N   0  0
   14.8701  -13.4890    0.0000 N   0  0
   15.6189  -12.1892    0.0000 C   0  0
   15.6239  -17.3854    0.0000 O   0  5
    3.8759   -3.8928    0.0000 C   0  0
    3.3536   -2.5003    0.0000 C   0  0
    1.8560   -2.5852    0.0000 S   0  0
    1.4739   -4.0357    0.0000 C   0  0
    0.0758   -4.5792    0.0000 N   0  0
    2.7354   -4.8473    0.0000 N   0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 27  1  0
 33 34  1  0
 31 35  1  0
  9 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 36  1  0
M  CHG  4   4   1   5   1  24  -1  35  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20516

> <plate>
PLATE 013

> <well>
G20

> <supplier_cmpd_name>
Ceftriaxone sodium

> <ctcr_id>
2284

> <supplier_cmpd_id>
T1223

> <smiles>
O.O.O.[Na+].[Na+].CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)[O-])CSC3=NC(=O)C(=NN3C)[O-])/c4csc(N)n4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CEFTRIAXONE SODIUM TRIHYDRATE",SPECTRUM1503111,SPECTRUM1505365,HMS1922F14,HMS1922G03,HMS2092L04,CCG-213113,CCG213113,T1223,1503111,"Ceftriaxone sodium"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16667691}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20517

> <plate>
PLATE 013

> <well>
G21

> <supplier_cmpd_name>
Benurestat

> <ctcr_id>
4009

> <supplier_cmpd_id>
T3315

> <smiles>
ONC(=O)CNC(=O)c1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"urease inhibitor"}

> <synonyms>
{Benurestat,38274-54-3,38274543,4-Chloro-N-(2-(hydroxyamino)-2-oxoethyl)benzamide,4ChloroN(2(hydroxyamino)2oxoethyl)benzamide,EU-2826,EU2826,"EU 2826","2-(p-Chlorobenzamido)acetohydroxamic acid","2(pC
hlorobenzamido)acetohydroxamic acid",UNII-9RA9A22Z0W,UNII9RA9A22Z0W,9RA9A22Z0W,4-chloro-N-(2-(hydroxyamino)-2-oxoethyl)benzamide,4chloroN(2(hydroxyamino)2oxoethyl)benzamide,NSC220913,Benurstat,"NSC 22
0913;",T3315,1505410,BENURESTAT}

> <pdid>
PD000506

> <targets>
{}

> <classes>
{"urease inhibitor"}

> <pubchem_cids>
{38000}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20518

> <plate>
PLATE 013

> <well>
G22

> <supplier_cmpd_name>
cis-Anethol

> <ctcr_id>
238

> <supplier_cmpd_id>
T0014

> <smiles>
COc1ccc(\C=C\C)cc1

> <pd_targets>
{KDM4E,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{trans-Anethole,transAnethole,4180-23-8,4180238,104-46-1,104461,(E)-Anethole,(E)Anethole,p-Propenylanisole,pPropenylanisole,4-Propenylanisole,4Propenylanisole,"Anise camphor",trans-Anethol,transAnetho
l,cis-Anethol,cisAnethol,(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene,(E)1Methoxy4(prop1en1yl)benzene,Isoestragole,Anethol,Monasirup,p-Anethole,pAnethole,"Oil of aniseed",(E)-Anethol,(E)Anethol,A,T0014,T07
62,1503705,Trans-Anethole,ANETHOLE}

> <pdid>
PD000888

> <targets>
{Endogenous Metabolite}

> <classes>
{expectorant,gastric stimulant,insecticide,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637563}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   11.5999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20519

> <plate>
PLATE 013

> <well>
H3

> <supplier_cmpd_name>
DL-5-Hydroxylysine hydrochloride

> <ctcr_id>
13122

> <supplier_cmpd_id>
T4937

> <smiles>
Cl.NCC(O)CCC(N)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{320498,13204-98-3,13204983,"2,6-Diamino-5-hydroxyhexanoic acid hydrochloride","2,6Diamino5hydroxyhexanoic acid hydrochloride","DL-5-Hydroxylysine hydrochloride","DL5Hydroxylysine hydrochloride","5-Hy
droxy-DL-lysine hydrochloride","5HydroxyDLlysine hydrochloride","H-DL-Hyl-OH . HCl","HDLHylOH . HCl","DL-5-Hydroxylysine (hydrochloride)","DL5Hydroxylysine (hydrochloride)","H-DL-delta-Hydroxy-DL-Lys-
OH HCl","HDLdeltaHydroxyDLLysOH HCl",MFCD00012878,H-DL-,HDL,T4937}

> <pdid>
PD099025

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2724399}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20520

> <plate>
PLATE 013

> <well>
H4

> <supplier_cmpd_name>
Danshensu

> <ctcr_id>
2347

> <supplier_cmpd_id>
T3227

> <smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{ALOX15,RECQL,KDM4E,CHRM1,TDP1,HSD17B10,USP2,PYK,HIF1A,FFP,EGFR,FYN,SLC7A5,LCK,DRD3,GPR143,DRD5,DRD2,DRD4,ALD,MAPK1,ALDH1A1,KMT2A,MEN1,MAPT,APEX1,HPGD,BLM,CASP7,HTT,THRB,POLB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Hydro
lase,Protease,Transferase,Kinase,"Electrochemical transporter",Reader,"Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute car
riers",Bromodomain,"Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","TK protein kinase group","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","CMGC
 protein kinase group","Cysteine protease CD clan","Acetylcholine receptor","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","SLC07 Cationic am
ino acid transporter/glycoprotein-associated family","Dopamine receptor","CMGC protein kinase MAPK family","Cysteine protease C14 family","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Nuc
lear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Catalytic receptors","SLC superfamily of solute carriers
","Kinases (EC 2.7.x.x)",Lipoxygenases,"1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","Receptor kinases","SLC3 and SLC7 families of heteromeric a
mino acid transporters (HATs)","Dopamine receptors","Orphan and other 7TM receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C19: Ubiqu
itin-specific protease","TK: Tyrosine kinase","SLC7 family","Other 7TM proteins","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","Receptor tyrosine kinases (RTKs)","Non-receptor tyros
ine kinases (nRTKs)","ERK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Transport of small molecules","Immune System","Neuronal System","Prog
rammed Cell Death","Metabolism of lipids","Signaling by GPCR","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Cellular responses to stre
ss","Infectious disease","SLC-mediated transmembrane transport","Innate Immune System","Biological oxidations","Transmission across Chemical Synapses","Base Excision Repair",Apoptosis,"Biosynthesis of
 specialized proresolving mediators (SPMs)","GPCR ligand binding","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Cellular response to hypoxi
a","GPCR downstream signalling","HIV Infection","Transport of inorganic cations/anions and amino acids/oligopeptides","Leishmania infection","Toll-like Receptor Cascades","Phase I - Functionalization 
of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Intrinsic Pathway for Apoptosis","Biosynthesis of DP
A-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (q) signalling events","
Host Interactions of HIV factors","Amino acid transport across the plasma membrane","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Activation of N
MDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Apoptotic factor-mediated response","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PK
C and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA
 receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Cytochrome c-mediated apoptotic respons
e","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Nef and signal tran
sduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase ac
tivation","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Activation of caspases through apoptosome-mediated cleavage","Regulation of TP53 Degradation","Nef Med
iated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Metabolis
m of proteins","Post-translational protein modification",SUMOylation,"Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Regulation of MECP2 expression and activity","SU
MOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","(2S)2ammonio3(3,4dihydroxyphenyl)propanoate","L-dopa zwitterion","Ldopa zwitterion",L-dihydroxy-phenylalanine,Ldihydroxyphenylalanine,"(2S)-2-azani
umyl-3-(3,4-dihydroxyphenyl)propanoate","(2S)2azaniumyl3(3,4dihydroxyphenyl)propanoate",CHEBI:57504,A832543,"(2S)-2-azaniumyl-3-(3,4-bis(oxidanyl)phenyl)propanoate","(2S)2azaniumyl3(3,4bis(oxidanyl)ph
enyl)propanoate",levodopa,L-dopa,Ldopa,59-,59,T3227,T0848,2300205,Prestw-17,Danshensu,Levodopa,LEVODOPA}

> <pdid>
PD000068

> <targets>
{}

> <classes>
{antiparkinsonian}

> <pubchem_cids>
{6971033,6047}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    5.0987   -0.7518    0.0000 K   0  3
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20521

> <plate>
PLATE 013

> <well>
H5

> <supplier_cmpd_name>
Sulfogaiacol

> <ctcr_id>
10967

> <supplier_cmpd_id>
T0284

> <smiles>
[K+].COc1c(O)ccc(c1)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Potassium 4-Hydroxy-3-methoxybenzenesulfonate","Potassium 4Hydroxy3methoxybenzenesulfonate","potassium 4-hydroxy-3-methoxybenzene-1-sulfonate","potassium 4hydroxy3methoxybenzene1sulfonate",UNII-ZL9G
A44H2A,UNIIZL9GA44H2A,"Potassium 4-guaiacolsulfonate","Potassium 4guaiacolsulfonate",16241-25-1,16241251,ZL9GA44H2A,"potassium guaiacolsulfonate","Monopotassium 4-hydroxy-3-methoxybenzenesu","Monopota
ssium 4hydroxy3methoxybenzenesu",T0284,Sulfogaiacol}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23679005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20522

> <plate>
PLATE 013

> <well>
H6

> <supplier_cmpd_name>
Actarit

> <ctcr_id>
410

> <supplier_cmpd_id>
T0310

> <smiles>
CC(=O)Nc1ccc(CC(O)=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"interleukin receptor agonist"}

> <synonyms>
{actarit,18699-02-0,18699020,"2-(4-acetamidophenyl)acetic acid","2(4acetamidophenyl)acetic acid","Benzeneacetic acid, 4-(acetylamino)-","Benzeneacetic acid, 4(acetylamino)","4-Acetylaminophenylacetic 
acid","4Acetylaminophenylacetic acid","4-Acetamidophenylacetic acid","4Acetamidophenylacetic acid","(4-(acetylamino)phenyl)acetic acid","(4(acetylamino)phenyl)acetic acid",UNII-HW5B6351RZ,UNIIHW5B6351
RZ,MS-932,MS932,HW5B6351RZ,4-Acetylamino,4Acetylamino,T0310,SAM001246647,Actarit,CPD000466341}

> <pdid>
PD001128

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2018}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    6.4919   -3.7562    0.0000 O   0  0
    5.1929   -3.0062    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.4642   -1.0046    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    4.3273   -1.0053    0.0000 O   0  0
    6.4921   -0.7549    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20523

> <plate>
PLATE 013

> <well>
H7

> <supplier_cmpd_name>
N-Benzoyl-(2R,3S)-3-phenylisoserine

> <ctcr_id>
13123

> <supplier_cmpd_id>
T7054

> <smiles>
O[C@H]([C@@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BENZOYL(2,132201-33-3,132201333,"N-Benzoyl-(2R,3S)-3-phenylisoserine","NBenzoyl(2R,3S)3phenylisoserine","(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoic acid","(2R,3S)3benzamido2hydroxy3phenylpropano
ic acid","(2R,3S)-N-Benzoyl-3-phenylisoserine","(2R,3S)NBenzoyl3phenylisoserine",UNII-D998Q2WJCM,UNIID998Q2WJCM,"N-Benzoyl-3-phenylisoserine, (2R,3S)-","NBenzoyl3phenylisoserine, (2R,3S)",D998Q2WJCM,(
2R,"3S)-N-Benzoyl-3-phenyl Iso","3S)NBenzoyl3phenyl Iso",T7054}

> <pdid>
PD088051

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2762289}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 62 70  0  0  1  0            999 V2000
    5.1839   -7.5115    0.0000 C   0  0  1  0  0  0
    3.8828   -8.2580    0.0000 C   0  0  1  0  0  0
    3.8786   -9.7580    0.0000 C   0  0  2  0  0  0
    5.1755  -10.5116    0.0000 C   0  0  1  0  0  0
    6.4766   -9.7652    0.0000 C   0  0  2  0  0  0
    6.4808   -8.2652    0.0000 O   0  0
    7.7728  -10.5220    0.0000 C   0  0
    9.0759   -9.7791    0.0000 O   0  0
    5.1713  -12.0116    0.0000 O   0  0
    3.0112  -10.2556    0.0000 O   0  0
    3.0181   -7.7556    0.0000 O   0  0
    5.1851   -6.0107    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    6.4945   -0.7590    0.0000 C   0  0  1  0  0  0
    6.4946    0.7410    0.0000 C   0  0  1  0  0  0
    5.1955    1.4910    0.0000 C   0  0  2  0  0  0
    3.8965    0.7410    0.0000 C   0  0  1  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    2.5975    1.4911    0.0000 C   0  0
    5.1956    2.9910    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    7.3605   -1.2590    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  2  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 N   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  1  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 C   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 23 27  1  6
 22 28  1  1
 21 29  1  1
 17 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  1
 39 38  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 43 42  1  1
 43 39  1  0
 43 44  1  0
 44 37  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 36  1  0
 47 48  1  0
 48 33  1  0
 48 49  1  0
 49 50  1  0
 50 31  1  0
 48 51  1  1
 44 52  1  1
 42 53  1  6
 41 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 41  1  0
 56 59  1  1
 15 60  1  1
 60 61  1  0
 14 62  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20524

> <plate>
PLATE 013

> <well>
H8

> <supplier_cmpd_name>
Solasonine

> <ctcr_id>
13124

> <supplier_cmpd_id>
T3901

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(
CC1)C)C)C)NC[C@@H](CC6)C)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Solasonine,19121-58-5,19121585,UNII-TR60638HXL,UNIITR60638HXL,Solasonin,alpha-Solasonine,alphaSolasonine,CHEBI:9191,TR60638HXL,"Tomatine solaradixine",C45H73NO16,"EINECS 242-826-6","EINECS 2428266","
NSC 82149",CHEMBL438956,SCHEMBL2683980,AKOS030528257,ZINC253529447,CCG-270555,CCG270555,BS-16392,BS16392,N1548,S9144,Y01,T3901}

> <pdid>
PD065063

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119247}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 15  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20525

> <plate>
PLATE 013

> <well>
H9

> <supplier_cmpd_name>
Dibenzothiophene

> <ctcr_id>
4011

> <supplier_cmpd_id>
T0352

> <smiles>
s1c2ccccc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{dibenzothiophene,132-65-0,132650,"Diphenylene sulfide","Dibenzo(b,d)thiophene",9-Thiafluorene,9Thiafluorene,alpha-Thiafluorene,alphaThiafluorene,"2,2'-Biphenylylene sulfide","2,2'Biphenylylene sulfid
e","Dibenzothiophene (USAN)",UNII-Z3D4AJ1R48,UNIIZ3D4AJ1R48,"(1,1'-Biphenyl)-2,2'-diyl sulfide","(1,1'Biphenyl)2,2'diyl sulfide",.alpha.-Thiafluorene,.alpha.Thiafluorene,Dib,T0352,1500235,Dibenzothiop
hene,DIBENZOTHIOPHENE}

> <pdid>
PD002384

> <targets>
{}

> <classes>
{keratolytic}

> <pubchem_cids>
{3023}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 46  0  0  0  0            999 V2000
   10.2686  -11.5407    0.0000 O   0  0
    8.7734  -11.4201    0.0000 C   0  0
    8.1304  -10.0640    0.0000 N   0  0
    8.9803   -8.8280    0.0000 C   0  0
    8.3349   -7.4740    0.0000 C   0  0
    6.8395   -7.3558    0.0000 N   0  0
    6.1909   -6.0024    0.0000 C   0  0
    7.0387   -4.7649    0.0000 O   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    5.9896   -8.5919    0.0000 C   0  0
    6.6351   -9.9459    0.0000 C   0  0
    7.9213  -12.6556    0.0000 C   0  0
    8.5620  -14.0119    0.0000 N   0  0
    7.7078  -15.2449    0.0000 C   0  0
    8.3489  -16.6019    0.0000 C   0  0
    9.8130  -16.8632    0.0000 N   0  0
   10.0006  -18.3507    0.0000 C   0  0
   11.2323  -19.2068    0.0000 C   0  0
   11.1067  -20.7015    0.0000 C   0  0
    9.7494  -21.3401    0.0000 C   0  0
    8.5177  -20.4840    0.0000 C   0  0
    8.6433  -18.9893    0.0000 C   0  0
    7.6169  -17.8965    0.0000 N   0  0
    6.2129  -15.1217    0.0000 C   0  0
    5.5721  -13.7655    0.0000 C   0  0
    6.4263  -12.5324    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 12  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
  6 24  1  0
 24 25  1  0
 25  3  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 36 37  1  0
 37 29  1  0
 28 38  2  0
 38 39  1  0
 39 40  2  0
 40 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20526

> <plate>
PLATE 013

> <well>
H10

> <supplier_cmpd_name>
BT-11

> <ctcr_id>
13125

> <supplier_cmpd_id>
T4452

> <smiles>
O=C(N1CCN(C(=O)c2nc(c3nc4ccccc4[nH]3)ccc2)CC1)c1nc(c2nc3ccccc3[nH]2)ccc1

> <pd_targets>
{LANCL2}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Abscisic acid receptor complex"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"cAMP stimulant"}

> <synonyms>
{T1,BT-11,BT11,1912399-75-7,1912399757,UNII-A4Y49H6YY8,UNIIA4Y49H6YY8,A4Y49H6YY8,"1912399-75-7 (free base)","1912399757 (free base)","Piperazine-1,4-diylbis((6-(1H-benzo(d)imidazol-2-yl)pyridin-2-yl)m
ethanone)","Piperazine1,4diylbis((6(1Hbenzo(d)imidazol2yl)pyridin2yl)methanone)",SCHEMBL17706588,GTPL10363,BCP32788,"BT 11; BT11","Example 1 (US9556146B2)",s6419,"analogue 7",T4452}

> <pdid>
PD063563

> <targets>
{LANCL2}

> <classes>
{Others}

> <pubchem_cids>
{121299620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    0.7077   -8.3622    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7616   -9.1692    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20527

> <plate>
PLATE 013

> <well>
H11

> <supplier_cmpd_name>
3-Indolebutyric acid

> <ctcr_id>
6715

> <supplier_cmpd_id>
T6361

> <smiles>
OC(=O)CCCc1c[nH]c2ccccc12

> <pd_targets>
{BLANDM-1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{B2M,HLA-A,TRAC,TRBC1}

> <broad_moa>
{}

> <synonyms>
{"INDOLEBUTYRIC ACID (IBA","Indole-3-butyric acid","Indole3butyric acid","3-Indolebutyric acid","3Indolebutyric acid",133-32-4,133324,"4-(1H-Indol-3-yl)butanoic acid","4(1HIndol3yl)butanoic acid","Ind
olebutyric acid",Hormodin,"1H-INDOLE-3-BUTANOIC ACID","1HINDOLE3BUTANOIC ACID",Seradix,"Indole-3-butanoic acid","Indole3butanoic acid","Jiffy grow","4-(Indol-3-yl)butyric acid","4(Indol3yl)butyric aci
d",IBA,T6361,S2253,"3-Indolebutyric acid (IBA)"}

> <pdid>
PD007678

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 65  0  0  1  0            999 V2000
    3.4411   -6.0194    0.0000 C   0  0
    4.4572   -4.9160    0.0000 C   0  0
    5.9207   -5.2446    0.0000 O   0  0
    4.0097   -3.4862    0.0000 C   0  0  2  0  0  0
    4.8990   -2.2783    0.0000 C   0  0
    4.0251   -1.0592    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    0.0000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
   -0.9671   -4.1477    0.0000 O   0  0
   -2.4447   -3.8850    0.0000 C   0  0
   -2.9553   -2.4746    0.0000 O   0  0
   -3.4118   -5.0327    0.0000 C   0  0
   -4.8890   -4.7723    0.0000 C   0  0
   -5.8533   -5.9213    0.0000 C   0  0
   -5.3402   -7.3309    0.0000 C   0  0
   -3.8630   -7.5914    0.0000 C   0  0
   -2.8988   -6.4424    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2960   -5.2508    0.0000 O   0  0
   -0.0049   -5.9994    0.0000 C   0  0
   -1.3026   -5.2471    0.0000 C   0  0
   -0.0079   -7.4994    0.0000 O   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.7418   -4.4931    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 O   0  0
   -6.4845    5.2584    0.0000 C   0  0  2  0  0  0
   -7.7809    6.0129    0.0000 C   0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -5.1808    7.5048    0.0000 O   0  0
   -6.4790    8.2578    0.0000 C   0  0  2  0  0  0
   -7.7781    7.5079    0.0000 O   0  0
   -9.0772    8.2579    0.0000 C   0  0  2  0  0  0
  -10.3762    7.5079    0.0000 C   0  0
   -9.0772    9.7579    0.0000 C   0  0  1  0  0  0
  -10.3762   10.5079    0.0000 O   0  0
   -7.7781   10.5079    0.0000 C   0  0  1  0  0  0
   -7.7812   12.0087    0.0000 O   0  0
   -9.0813   12.7568    0.0000 C   0  0
   -6.4791    9.7579    0.0000 C   0  0  1  0  0  0
   -5.1801   10.5079    0.0000 O   0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -2.5856    5.9981    0.0000 O   0  0
   -2.5826    7.4981    0.0000 C   0  0
   -3.8916    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  9  8  1  6
  9  7  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 19 17  1  6
 19  9  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35  4  1  0
 35  7  1  0
 35 36  1  6
 14 37  1  6
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  1
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 44  1  0
 53 54  1  1
 42 55  1  0
 55 56  1  6
 56 57  1  0
 55 58  1  0
 58 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20528

> <plate>
PLATE 013

> <well>
H12

> <supplier_cmpd_name>
Tenacissoside I

> <ctcr_id>
13126

> <supplier_cmpd_id>
T6S1843

> <smiles>
CC(=O)[C@@H]3CC[C@]84O[C@]85CC[C@H]1C[C@H](CC[C@]1(C)[C@H]5[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@]34C)O[C@H]7O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]6O)[C@H](OC)C7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T6S1843,"Tenacissoside I"}

> <pdid>
PD087983

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797061}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0  1  0  0  0
    5.2004    2.9933    0.0000 O   0  0
    6.4995    3.7433    0.0000 C   0  0  2  0  0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1956    5.9927    0.0000 C   0  0
    5.1925    7.4935    0.0000 C   0  0  1  0  0  0
    6.4903    8.2458    0.0000 H   0  0
    3.8948    6.7413    0.0000 O   0  0
    3.8917    8.2421    0.0000 C   0  0  1  0  0  0
    2.5940    7.4899    0.0000 H   0  0
    5.1895    8.9944    0.0000 O   0  0
    3.8887    9.7429    0.0000 C   0  0  2  0  0  0
    5.1864   10.4952    0.0000 O   0  0
    2.5909    8.9907    0.0000 H   0  0
    2.5879   10.4915    0.0000 C   0  0  1  0  0  0
    1.2901    9.7393    0.0000 H   0  0
    1.2874   11.2391    0.0000 O   0  0
    2.5848   11.9924    0.0000 C   0  0
    1.2847   12.7405    0.0000 O   0  0
    7.7985    2.9933    0.0000 C   0  0  2  0  0  0
    9.0975    3.7432    0.0000 O   0  0
    7.7985    1.4933    0.0000 C   0  0  1  0  0  0
    9.0975    0.7432    0.0000 O   0  0
    6.4994    0.7433    0.0000 C   0  0  1  0  0  0
    6.4994   -0.7567    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29  6  1  0
 29 30  1  1
  3 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  1
 35 37  1  0
 37  2  1  0
 37 38  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20529

> <plate>
PLATE 013

> <well>
H13

> <supplier_cmpd_name>
Manninotriose

> <ctcr_id>
13127

> <supplier_cmpd_id>
T3A2414

> <smiles>
O[C@H]1[C@@H](OC[C@H]2O[C@H](OC[C@@]([H])(O)[C@@]([H])(O)[C@@](O)([H])[C@@]([H])(O)C=O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Manninotriose,13382-86-0,13382860,alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu,alphaDGalp(1>6)alphaDGalp(1>6)DGlu,Q61041492,alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose,
alphaDgalactopyranosyl(1>6)alphaDgalactopyranosyl(1>6)Dglucose,O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose,OalphaDgalactopyranosyl(16)OalphaDgalactopyranosyl(16)Dglucos
e,SCHEMBL207,T3A2414}

> <pdid>
PD062958

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5461026}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 62  0  0  0  0            999 V2000
    7.1430   -3.6911    0.0000 C   0  0
    6.1812   -2.5401    0.0000 C   0  0
    4.7025   -2.7967    0.0000 C   0  0
    4.1861   -4.2050    0.0000 C   0  0
    3.7401   -1.6450    0.0000 C   0  0
    4.2565   -0.2367    0.0000 O   0  0
    2.2614   -1.9017    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3879    2.1961    0.0000 O   0  0
   -2.7265    1.1905    0.0000 C   0  0
   -3.6004   -0.0286    0.0000 C   0  0
   -2.7110   -1.2365    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 C   0  0
   -1.4427   -2.2431    0.0000 C   0  0
   -3.1586   -2.6662    0.0000 C   0  0
   -4.6221   -2.9949    0.0000 O   0  0
   -2.1425   -3.7697    0.0000 C   0  0
    6.4943    3.7532    0.0000 O   0  0
    6.4922    5.2540    0.0000 C   0  0
    7.7886    6.0086    0.0000 C   0  0
    7.7834    7.5086    0.0000 C   0  0
    6.4818    8.2541    0.0000 C   0  0
    5.1853    7.4995    0.0000 C   0  0
    5.1905    5.9996    0.0000 O   0  0
    3.8837    8.2450    0.0000 C   0  0
    6.4735    9.7549    0.0000 O   0  0
    5.1701   10.4989    0.0000 C   0  0
    5.1596   11.9989    0.0000 C   0  0
    3.8554   12.7399    0.0000 C   0  0
    2.5616   11.9809    0.0000 C   0  0
    2.5720   10.4809    0.0000 C   0  0
    3.8762    9.7400    0.0000 O   0  0
    1.2781    9.7220    0.0000 C   0  0
    1.2574   12.7219    0.0000 O   0  0
    3.8419   14.2407    0.0000 O   0  0
    2.5366   14.9798    0.0000 C   0  0
    6.4534   12.7579    0.0000 O   0  0
    9.0821    8.2608    0.0000 O   0  0
   10.3827    7.5135    0.0000 C   0  0
    2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25  8  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  0
 46 50  1  0
 45 51  1  0
 51 52  1  0
 44 53  1  0
 37 54  1  0
 54 55  1  0
 10 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20530

> <plate>
PLATE 013

> <well>
H14

> <supplier_cmpd_name>
Tenacissoside H

> <ctcr_id>
13128

> <supplier_cmpd_id>
T6S1844

> <smiles>
CCC(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{191729-45-0,191729450,T6S1844,"Tenacissoside H"}

> <pdid>
PD087986

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{131801003}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    8.5300    3.0195    0.0000 Cl  0  0
    2.4404   15.1202    0.0000 C   0  0
    2.9840   13.7221    0.0000 C   0  0
    4.4666   13.4943    0.0000 C   0  0
    2.0452   12.5512    0.0000 C   0  0  1  0  0  0
    0.5626   12.7790    0.0000 N   0  0
    2.5890   11.1523    0.0000 C   0  0
    4.0716   10.9245    0.0000 O   0  0
    1.6503    9.9813    0.0000 N   0  0
    2.1941    8.5825    0.0000 C   0  0
    1.2553    7.4115    0.0000 C   0  0
    0.7111    8.8093    0.0000 C   0  0
   -0.2273    7.6394    0.0000 C   0  0
    1.7992    6.0127    0.0000 S   0  0
    0.8604    4.8417    0.0000 C   0  0
    1.4042    3.4429    0.0000 C   0  0
    2.8868    3.2150    0.0000 O   0  0
    0.4655    2.2719    0.0000 O   0  0
    1.0100    0.8700    0.0000 C   0  0  2  0  0  0
   -0.1400   -0.2500    0.0000 C   0  0
   -0.1400   -1.8500    0.0000 C   0  0  1  0  0  0
   -0.2789   -3.3436    0.0000 C   0  0
   -1.2763   -0.9153    0.0000 C   0  0
   -1.0844    0.5724    0.0000 C   0  0
    1.0100   -2.9900    0.0000 C   0  0  1  0  0  0
    0.4390   -4.3771    0.0000 O   0  0
    2.5400   -2.9900    0.0000 C   0  0  2  0  0  0
    3.1050   -4.3795    0.0000 C   0  0
    3.7100   -1.8500    0.0000 C   0  0  1  0  0  0
    2.2400   -2.3600    0.0000 C   0  0
    1.3100   -1.5800    0.0000 C   0  0
    1.3100    0.0500    0.0000 C   0  0  1  0  0  0
   -0.0125    0.7578    0.0000 C   0  0
    2.5400    0.8700    0.0000 C   0  0  1  0  0  0
    1.5829    0.5802    0.0000 C   0  0
    3.7100   -0.2500    0.0000 C   0  0
    4.8700    0.4700    0.0000 C   0  0
    4.8700    1.9700    0.0000 O   0  0
    6.0300   -0.2500    0.0000 C   0  0
    6.0300   -1.8500    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 19  1  0
 34 35  1  6
 34 36  1  0
 36 29  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20531

> <plate>
PLATE 013

> <well>
H15

> <supplier_cmpd_name>
Valnemulin HCl

> <ctcr_id>
7327

> <supplier_cmpd_id>
T6715

> <smiles>
Cl.CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)C2C(=O)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{"Valnemulin hydrochloride","Valnemulin HCl",133868-46-9,133868469,UNII-W1GDP58BNQ,UNIIW1GDP58BNQ,W1GDP58BNQ,"etate hydrochloride","Valnemulin hydrochloride (MI)",C31H52N2O5S.ClH,SCHEMBL1457012,CHEMBL
4591422,DTXSID30158407,2786AH,MFCD08458958,s4216,CCG-270198,CCG270198,J-00,J00,S4216}

> <pdid>
PD014005

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{60195218}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.7174    2.2997    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    4.1897    1.4604    0.0000 O   0  0
    5.1825    0.3348    0.0000 C   0  0
    4.7039   -1.0868    0.0000 O   0  0
    6.6538    0.6309    0.0000 C   0  0
    7.6466   -0.4947    0.0000 C   0  0
    9.1179   -0.1987    0.0000 C   0  0
   10.1118   -1.3222    0.0000 C   0  0
   11.5817   -1.0233    0.0000 C   0  0
   12.0579    0.3991    0.0000 C   0  0
   11.0641    1.5227    0.0000 C   0  0
    9.5942    1.2238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
  5 23  1  0
  4 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20532

> <plate>
PLATE 013

> <well>
H16

> <supplier_cmpd_name>
Harpagoside

> <ctcr_id>
13129

> <supplier_cmpd_id>
T6S2023

> <smiles>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Epiharpagoside,6Epiharpagoside,1151862-67-7,1151862677,T6S2023,Harpagoside}

> <pdid>
PD000598

> <targets>
{Others,COX,NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{4221373}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20533

> <plate>
PLATE 013

> <well>
H17

> <supplier_cmpd_name>
8-Azaguanine

> <ctcr_id>
5330

> <supplier_cmpd_id>
T2218

> <smiles>
NC1=Nc2[nH]nnc2C(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw1,Azaguanine-8,Azaguanine8,"NSC 749",NSC749,T2218,Prestw-1,8-Azaguanine,AZG}

> <pdid>

> <targets>
{Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{8646}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 12  0  0  0  0            999 V2000
   16.5999    0.3750    0.0000 O   0  0
   14.0999    0.3750    0.0000 Na  0  3
   11.5999    0.3750    0.0000 Na  0  3
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 P   0  0
    9.0989   -0.7502    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  5
    9.0992    0.7496    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  CHG  4   2   1   3   1   8  -1  15  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20534

> <plate>
PLATE 013

> <well>
H18

> <supplier_cmpd_name>
Phosphocreatine disodium salt hydrate

> <ctcr_id>
13130

> <supplier_cmpd_id>
T4888

> <smiles>
O.[Na+].[Na+].CN(CC([O-])=O)C(=N)NP(O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{933365,19333-65-4,19333654,T4888,"Phosphocreatine disodium salt hydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{138113730}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 F   0  0
    0.6702   -7.5718    0.0000 F   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2559   -5.2436    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20535

> <plate>
PLATE 013

> <well>
H19

> <supplier_cmpd_name>
Lubiprostone

> <ctcr_id>
7146

> <supplier_cmpd_id>
T6307

> <smiles>
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CLCN2}

> <broad_moa>
{"chloride channel activator"}

> <synonyms>
{PI021,"Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11a)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11a)","Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alp
ha)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11alpha)",SCHEMBL439274,CHEMBL4303143,AMY30092,HY-B0679,HYB0679,s1675,ZINC35644915,CCG-268532,CCG268532,AS-71871,AS71871,BRD-K33814251-001-02
-,BRDK3381425100102,S1675,Lubiprostone}

> <pdid>
PD021597

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9800568}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20536

> <plate>
PLATE 013

> <well>
H20

> <supplier_cmpd_name>
Dihydrocapsaicin

> <ctcr_id>
13131

> <supplier_cmpd_id>
T2163

> <smiles>
CC(C)CCCCCCC(=O)NCc1cc(c(cc1)O)OC

> <pd_targets>
{TSHR,CYP2C19,CYP2D6,CYP3A4,NPSR1,CYP2C9,CYP1A2,FTL,TRPV1,TRPV2,TRPV4,AMPC,BLM,PMP22,KMT2A,MEN1,LEF,POLB}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P450",Protease,"Voltage-gated ion channel",Hydrolase,Reader,"P
eptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Transient receptor potential channel",Bromodomain,"Metallo protea
se","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fa
mily 1A","Metallo protease MAE clan","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 1A
1","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family","Neuropeptide S receptor","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Vesicle-mediated transport","DNA Repair","Developmental Biology","Infectious disease","Biological oxidations","Metabolism of lipids","Membrane Trafficking","DNA Double-Strand Brea
k Repair","Nervous system development","Base Excision Repair","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi
 Network Vesicle Budding","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","
Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Anti-inflammatory response favouring Leis
hmania parasite infection",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","ADORA2B mediated anti-inflammatory cyto
kines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic ph
ase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrocapsaicin,19408-84-5,19408845,"6,7-Dihydrocapsaicin","6,7Dihydrocapsaicin",8-Methyl-N-vanillylnonanamide,8MethylNvanillylnonanamide,N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide,N(4hydroxy3
methoxybenzyl)8methylnonanamide,"Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-","Nonanamide, N((4hydroxy3methoxyphenyl)methyl)8methyl",Dihydrocapsacine,N-((4-hydroxy-3-methoxyphenyl,N((4
hydroxy3methoxyphenyl,T2163}

> <pdid>
PD014955

> <targets>
{VR1}

> <classes>
{Others}

> <pubchem_cids>
{107982}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20537

> <plate>
PLATE 013

> <well>
H21

> <supplier_cmpd_name>
L-Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T3030

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    7.8007   -1.4864    0.0000 C   0  0
    9.0971   -0.7319    0.0000 C   0  0
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0
   11.5978   -2.9902    0.0000 O   0  0
   12.8971   -2.2407    0.0000 P   0  0
   12.8971   -0.7407    0.0000 O   0  0
   12.8971   -3.7407    0.0000 O   0  0
   14.1964   -2.9902    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20538

> <plate>
PLATE 013

> <well>
H22

> <supplier_cmpd_name>
Benproperine phosphate

> <ctcr_id>
6581

> <supplier_cmpd_id>
T5007

> <smiles>
CC(COc1ccccc1Cc2ccccc2)N3CCCCC3.O[P](O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3563-76-6,3563766,"1-(2-(2-Benzylphenoxy)-1-methylethyl)piperidinium dihydrogen phosphate","1(2(2Benzylphenoxy)1methylethyl)piperidinium dihydrogen phosphate",H362,"benproperine phosphate",19428-14-9
,19428149,Pirexyl,"ASA 158-5","ASA 1585","Benproperine phosphate (JAN)",Blascorid,"Blascorid; Pirexyl; ASA 158-5","Blascorid; Pirexyl; ASA 1585",1-(2-Benzylphenoxy)-2-pi,1(2Benzylphenoxy)2pi,T5007,SAM
001246739,"Benproperine phosphate",CPD000469294}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{90472343,167811}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.4977    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.1691    3.2479    0.0000 O   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3119    8.2497    0.0000 O   0  0
   -1.3120    9.7497    0.0000 C   0  0  2  0  0  0
   -2.6110   10.4997    0.0000 C   0  0  1  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  2  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  2  0  0  0
   -5.2090    7.4996    0.0000 O   0  0
   -5.2091   10.4996    0.0000 O   0  0
   -2.6111   11.9997    0.0000 O   0  0
   -0.0107   10.4975    0.0000 O   0  0
    1.2880    9.7453    0.0000 C   0  0
    2.5893   10.4931    0.0000 C   0  0
    3.8880    9.7408    0.0000 C   0  0
    5.1897   10.4863    0.0000 C   0  0
    6.4861    9.7319    0.0000 C   0  0
    6.4810    8.2319    0.0000 C   0  0
    5.1794    7.4863    0.0000 C   0  0
    3.8829    8.2408    0.0000 C   0  0
    7.7775    7.4774    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 14 17  1  1
 13 18  1  6
 12 19  1  1
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  1
 30 33  1  6
 29 34  1  1
 28 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
  2 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20539

> <plate>
PLATE 013

> <well>
I3

> <supplier_cmpd_name>
Nuezhenide

> <ctcr_id>
13132

> <supplier_cmpd_id>
T3803

> <smiles>
C1=C(C(/C(=C\C)/[C@@H](O1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OCCc1ccc(cc1)O)C(=O)OC

> <pd_targets>
{IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymp
hocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuezhenide,Nuzhenide,Specnuezhenide,39011-92-2,39011922,CHEMBL1076818,s9473,AKOS032948815,T3803}

> <pdid>
PD065221

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6440999}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4989    0.0000 O   0  0
   -1.3164    8.2475    0.0000 C   0  0  1  0  0  0
   -1.3217    9.7475    0.0000 C   0  0  1  0  0  0
   -2.6233   10.4931    0.0000 C   0  0  1  0  0  0
   -3.9197    9.7386    0.0000 C   0  0  2  0  0  0
   -3.9146    8.2386    0.0000 C   0  0  1  0  0  0
   -2.6130    7.4931    0.0000 O   0  0
   -5.2110    7.4841    0.0000 C   0  0
   -5.2214   10.4841    0.0000 O   0  0
   -2.6285   11.9930    0.0000 O   0  0
   -0.0253   10.5020    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0  2  0  0  0
    7.7927    3.0152    0.0000 C   0  0  1  0  0  0
    9.0896    3.7689    0.0000 C   0  0  1  0  0  0
    9.0854    5.2689    0.0000 C   0  0  2  0  0  0
    7.7842    6.0152    0.0000 C   0  0  2  0  0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7799    7.5152    0.0000 C   0  0
   10.3823    6.0226    0.0000 O   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7971    1.5152    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4966    0.7465    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
  6 13  1  0
  2 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  6
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  1
 26 30  1  6
 25 31  1  1
 24 32  1  1
 18 33  1  1
 17 34  1  6
 16 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 39 43  1  6
 38 44  1  1
 37 45  1  1
  1 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 48 53  1  0
 53 54  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20540

> <plate>
PLATE 013

> <well>
I4

> <supplier_cmpd_name>
Typhaneoside

> <ctcr_id>
13133

> <supplier_cmpd_id>
T3800

> <smiles>
c1(c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)c1cc(c(cc1)O)OC

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3800,Typhaneoside}

> <pdid>
PD087355

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399080}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20541

> <plate>
PLATE 013

> <well>
I5

> <supplier_cmpd_name>
(-)-Gallocatechin gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T3807

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65064}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  3
   -1.2947    3.7531    0.0000 O   0  5
    1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11  5  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20542

> <plate>
PLATE 013

> <well>
I6

> <supplier_cmpd_name>
4-Hydroxy-3-nitrophenylacetic acid

> <ctcr_id>
13134

> <supplier_cmpd_id>
T1706

> <smiles>
OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{046320,"4-Hydroxy-3-nitrophenylacetic acid","4Hydroxy3nitrophenylacetic acid",10463-20-4,10463204,"2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID","2(4HYDROXY3NITROPHENYL)ACETIC ACID","(4-hydroxy-3-nitrophen
yl)acetic acid","(4hydroxy3nitrophenyl)acetic acid","3-nitro-4-hydroxyphenylacetic acid","3nitro4hydroxyphenylacetic acid","Benzeneacetic acid, 4-hydroxy-3-nitro-","Benzeneacetic acid, 4hydroxy3nitro"
,"3-Nitro-4-hydroxy phenylacetic acid","3Nitro4hydroxy phenylacetic acid",T1706}

> <pdid>
PD004586

> <targets>
{"Ig gamma-2 chain C region","Ig heavy chain V-I region"}

> <classes>
{Others}

> <pubchem_cids>
{447364}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    7.7751  -15.0212    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 O   0  0
   -7.7897   -3.0041    0.0000 C   0  0
   -7.7876   -1.5041    0.0000 O   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -5.1923   -7.5071    0.0000 O   0  0
   -2.5943   -6.0071    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2620  -23.2883    0.0000 C   0  0
   15.5610  -24.0383    0.0000 C   0  0
   16.8600  -23.2883    0.0000 C   0  0
   16.8601  -21.7883    0.0000 C   0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1583  -21.0353    0.0000 C   0  0
   18.1562  -19.5344    0.0000 O   0  0
   19.4544  -18.7814    0.0000 C   0  0
   19.4545  -17.2814    0.0000 C   0  0
   20.7535  -16.5314    0.0000 C   0  0
   22.0526  -17.2814    0.0000 C   0  0
   22.0526  -18.7814    0.0000 C   0  0
   20.7535  -19.5314    0.0000 O   0  0
   23.3508  -19.5344    0.0000 C   0  0
   23.3487  -21.0344    0.0000 O   0  0
   23.3516  -16.5314    0.0000 O   0  0
   20.7535  -15.0314    0.0000 O   0  0
   18.1555  -16.5313    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 27 34  1  0
 26 35  1  0
 20 36  1  0
 19 37  1  0
 18 38  1  0
  2 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
 50 66  1  0
 49 67  1  0
 48 68  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20543

> <plate>
PLATE 013

> <well>
I7

> <supplier_cmpd_name>
Crocin

> <ctcr_id>
12845

> <supplier_cmpd_id>
T2823

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ROCIN,Crocin,"Crocin I",42553-65-1,42553651,"Crocin centn",DB-050152,DB050152,FT-0624099,FT0624099,FT-0626631,FT0626631}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3510570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.3874   -4.6783    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20544

> <plate>
PLATE 013

> <well>
I8

> <supplier_cmpd_name>
Urocanic acid

> <ctcr_id>
13135

> <supplier_cmpd_id>
T4759

> <smiles>
OC(=O)\C=C\C1=CNC=N1

> <pd_targets>
{CYP3A4,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Biosynthesis of DHA-derived SPMs","Leishmania parasi
te growth and survival","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokine
s production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"urocanic acid","4-imidazoleacrylic acid","4imidazoleacrylic acid",104-98-3,104983,"trans-Urocanic acid","transUrocanic acid",urocanate,3465-72-3,3465723,"Urocaninic acid","imidazoleacrylic acid","5-
Imidazoleacrylic acid","5Imidazoleacrylic acid","3-Imidazol-4-ylacrylic acid","3Imidazol4ylacrylic acid","Imidazole-4-acrylic acid","Imidazole4acrylic acid",(2E)-3-(1H-IMIDAZOL-,(2E)3(1HIMIDAZOL,T4759
,"Urocanic acid"}

> <pdid>
PD039374

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{736715}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20545

> <plate>
PLATE 013

> <well>
I9

> <supplier_cmpd_name>
2-(Acetyloxy)-3-Methylbenzoic Acid

> <ctcr_id>
13136

> <supplier_cmpd_id>
T0238

> <smiles>
CC(=O)Oc1c(cccc1C)C(=O)O

> <pd_targets>
{HPGD,KDM4E,ALDH1A1,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compo
unds","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{38639,"386 39",4386-39-4,4386394,"4386 39 4",Cresopirine,"2-(Acetyloxy)-3-methylbenzoic acid","2(Acetyloxy)3methylbenzoic acid","2 (Acetyloxy) 3 methylbenzoic acid","2-Acetoxy-3-methylbenzoic acid","
2Acetoxy3methylbenzoic acid","2 Acetoxy 3 meth",T0238,"2-(Acetyloxy)-3-Methylbenzoic Acid"}

> <pdid>
PD002493

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{78094}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6131   -7.4988    0.0000 C   0  0  1  0  0  0
    3.9147   -8.2443    0.0000 C   0  0  2  0  0  0
    5.2112   -7.4898    0.0000 C   0  0  1  0  0  0
    5.2060   -5.9898    0.0000 C   0  0  2  0  0  0
    3.9044   -5.2443    0.0000 O   0  0
    6.5047   -5.2376    0.0000 C   0  0
    7.8060   -5.9853    0.0000 O   0  0
    9.1047   -5.2331    0.0000 C   0  0
    9.1021   -3.7331    0.0000 O   0  0
   10.4059   -5.9809    0.0000 C   0  0
   11.7046   -5.2286    0.0000 C   0  0
   13.0059   -5.9764    0.0000 C   0  0
   14.3050   -5.2264    0.0000 C   0  0
   15.6041   -5.9764    0.0000 C   0  0
   15.6041   -7.4764    0.0000 C   0  0
   14.3050   -8.2264    0.0000 C   0  0
   13.0060   -7.4764    0.0000 C   0  0
   16.9031   -8.2264    0.0000 O   0  0
   16.9031   -5.2264    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    3.9199   -9.7443    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 24 29  1  0
 13 30  1  1
 12 31  1  6
 11 32  1  1
  4 33  1  0
  3 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20546

> <plate>
PLATE 013

> <well>
I10

> <supplier_cmpd_name>
Calceolarioside B

> <ctcr_id>
13137

> <supplier_cmpd_id>
T3899

> <smiles>
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O

> <pd_targets>
{CYP19A1,PRKCA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 19","Protein Kinase","Cytochrome P450 family 19A","AGC protein kinase group","Cytochrome P450 19A1","AGC protein kinase PKC family","AGC protei
n kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (i) signalling events","Endogenous sterols","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calceolarioside B",105471-98-5,105471985,"Calceorioside B",CHEMBL518414,CHEBI:68345,C23H26O11,"Nuomioside A",Calceolarioside-B,CalceolariosideB,MEGxp0_000508,MEGxp0000508,MEGxp0-000508,"MEGxp0 00050
8",ACon1_000407,ACon1000407,ACon1-000407,"ACon1 000407",DTXSID70414938,HY-N0539,HYN0539,BDBM50269516,MFCD22125003,s9196,ZINC14512219,AKOS016010662,CCG-269526,CCG269526,T3899}

> <pdid>
PD064994

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5273567}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20547

> <plate>
PLATE 013

> <well>
I11

> <supplier_cmpd_name>
Morin

> <ctcr_id>
962

> <supplier_cmpd_id>
T2835

> <smiles>
Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPK14,CA4,THRB,HSD17B10,MAPT,HPGD,ADORA1,SLC22A12,SYK,NFO,BACE1,E6,POL,GLO1,KMT2A,MEN1,RECQL,PYK,PIM1,CA2,MPG,CA1,DAPK1,ADORA2A,ADORA2B,FABZ,FABG,NFKB1,KDM4E,ALOX15,CH
RM1,THPO,CASP1,POLB,CYP3A4,PTPRS,APP,SRTA,TST,PLK1,XDH,ESR2,MAPK10,CA3,ACP1,GAA,GROES,GROL,HSPD1,HSPE1,DPP3,FABI,APEX1,MCL1,GAG-POL,AURKB,CASP7,TDP1,BLM,USP2,CYP2C9,GPR35,ADORA3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Unclassified protein","Epigenetic regulator",Kinase,Lyase,"Nuclear receptor",Oxidoreductase,"Family A G protei
n-coupled receptor","Electrochemical transporter",Hydrolase,Protease,Reader,Transferase,Eraser,"Cytochrome P450",Phosphatase,"Primary active transporter","Protein Kinase","Nuclear hormone receptor sub
family 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Aspartic protease",Bromodomain,"Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","Protein Ph
osphatase","Nuclear hormone receptor subfamily 3","Metallo protease","Cytochrome P450 family 2","ATP-binding cassette","Other protein kinase group","CMGC protein kinase group","Nuclear hormone recepto
r subfamily 1 group A","Nucleotide-like receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","TK protein kinase group","Aspartic protease AA clan","CAMK protein kinase gro
up","Jumonji domain-containing","Monoamine receptor","Cysteine protease CD clan","Cytochrome P450 family 3A","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 3 group A","Metallo prot
ease MAE clan","Cysteine protease CA clan","Cytochrome P450 family 2C","Carboxylic acid receptor","ABCG subfamily","Other protein kinase CK2 family","CMGC protein kinase MAPK family","Nuclear hormone 
receptor subfamily 1 group A member 2","Adenosine receptor","Tyrosine protein kinase Syk family","Aspartic protease A1A subfamily","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","A
cetylcholine receptor","Cysteine protease C14 family","Cytochrome P450 3A4","Receptor tyrosine-protein phosphatase","Other protein kinase PLK family","Nuclear hormone receptor subfamily 3 group A memb
er 2","Metallo protease M49 family","Other protein kinase AUR family","Cysteine protease C19 family","Cytochrome P450 2C9","Kynurenic acid receptor","CMGC protein kinase p38 subfamily","CMGC protein k
inase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Kinases (EC 2.7.x.x)","Carbonic anhydrases","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","SLC superfamily of
 solute carriers","Catalytic receptors","Peptidases and proteinases","Chromatin modifying enzymes","Cytochrome P450","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","B-cell lymphoma 2 (Bcl-2) protein
 family","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","Prostaglandin synthases","Adenosine receptors","SLC22 family of orga
nic cation and anion transporters","Receptor kinases","AA: Aspartic (A) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"Acetylcholine r
eceptors (muscarinic)","CD: Cysteine (C) Peptidases","CYP3 family","Receptor tyrosine phosphatase (RTP) family","Steroid hormone receptors","MA: Metallo (M) Peptidases","2.1.1.43 Histone methyltransfe
rases (HMTs)","CA: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","Orphan and other 7TM receptors","ABCG subfamily","Mitogen-activated protein kinases (MAP kinases)","Urate transport
er","TK: Tyrosine kinase","A1: Pepsin","PIM family","Death-associated kinase (DAPK) family","C14: Caspase","Other protein kinases","3A. Estrogen receptors","M49: Dipeptidyl-peptidase III","C19: Ubiqui
tin-specific protease","Class A Orphans","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Polo-like kinase (PLK) family","JNK subfamily","Aurora kinase (Aur) family","Syk family"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Metabolism of proteins",Metabolism,"Neuronal System","Signal Transduction",Disease,"DNA Repair","Programmed Cell Death",Hemostasis,"Gene expression (Tr
anscription)","Cell Cycle","Innate Immune System","O2/CO2 exchange in erythrocytes","Post-translational protein modification","Metabolism of amino acids and derivatives","Transmission across Chemical 
Synapses","Metabolism of lipids","Signaling by GPCR","SLC-mediated transmembrane transport","Infectious disease","Amyloid fiber formation","The citric acid (TCA) cycle and respiratory electron transpo
rt","Diseases of signal transduction by growth factor receptors and second messengers","Base Excision Repair","Cytokine Signaling in Immune system",Apoptosis,"Platelet activation","signaling and aggre
gation","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of nucleotides","Intracellular signaling by second messengers","Reversible hydration of carbon di
oxide","Diseases of metabolism","DNA Double-Strand Break Repair","Biological oxidations","Abacavir transport and metabolism","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and rele
ase oxygen",SUMOylation,"Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligan
d binding","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania infection","Pyruvate metabolism and Citric Acid (TCA) cycle","FLT3 signaling in disease","Base-Excis
ion Repair","AP Site Formation","Signaling by Interleukins","Caspase activation via extrinsic apoptotic signalling pathway","Platelet Aggregation (Plug Formation)","Generic Transcription Pathway","Res
olution of Abasic Sites (AP sites)","Signaling by NTRKs","Sulfur amino acid metabolism","Mitotic G2-G2/M phases","Nucleobase catabolism","PIP3 activates AKT signaling","Diseases of carbohydrate metabo
lism","HIV Infection","M Phase","Intrinsic Pathway for Apoptosis","Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Phase I - Functionalization of compounds","Abacavir transmembrane trans
port","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-
like receptors)","Organic cation/anion/zwitterion transport","Leishmania parasite growth and survival","Pyruvate metabolism","Signaling by FLT3 ITD and TKD mutants",Depurination,"Interleukin-12 family
 signaling","Caspase activation via Dependence Receptors in the absence of ligand","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Resolution 
of AP sites via the multiple-nucleotide patch replacement pathway","Signaling by NTRK3 (TRKC)","Degradation of cysteine and homocysteine","G2/M Transition","Purine catabolism","Negative regulation of 
the PI3K/AKT network","Glycogen storage diseases","Transcriptional regulation by RUNX1","Interleukin-4 and Interleukin-13 signaling","HIV Life Cycle","Mitotic Metaphase and Anaphase","Apoptotic factor
-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma membrane","SUMOylati
on of intracellular receptors","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Nucleotide-like (purinergic) receptors","Organic anion transport","Anti-inflammatory respons
e favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","Cleavage of the damaged purine","Interleukin-12 signaling","Interleukin-1 signaling","Biosynthesis of DPAn
-3 SPMs","Amine ligand-binding receptors","TP53 Regulates Transcription of Cell Death Genes","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","Sulfide oxidation to sulfate",
"Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Glycogen storage disease type II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function
","Early Phase of HIV Life Cycle","Mitotic Anaphase","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity",Xenobiotics,"MAP kinase activ
ation","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","FCGR3A-mediated IL10 synthesis","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP3K8 
(TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","B
iosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for inter
phase microtubule organization from the centrosome","Integration of provirus","Separation of Sister Chromatids","Activation of caspases through apoptosome-mediated cleavage","Homologous DNA Pairing an
d Strand Exchange","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","2-LTR circle format
ion","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ADORA2A,ESR2,FASN,MCL1,SLC22A12}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{NCGC00261461-01,NCGC0026146101,NCI60_001647,NCI60001647,NCI60-001647,"NCI60 001647",DB-051497,DB051497,morin,480-16-0,480160,Aurantica,"Calico Yellow",Al-Morin,AlMorin,"Toxylon Pomiferum","2',3,4',5,
7-Pentahydroxyflavone","2',3,4',5,7Pentahydroxyflavone","2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one","2(2,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Bois d,Arc","Osage Orange","Osa
ge Orange Extr",T2835,1502259,Morin,MORIN}

> <pdid>
PD001327

> <targets>
{}

> <classes>
{"P450 and ATPase inhibitor"}

> <pubchem_cids>
{5281670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    8.4187   -2.0670    0.0000 C   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    5.2521   -4.3116    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    4.4987   -5.6086    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
  4 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20548

> <plate>
PLATE 013

> <well>
I12

> <supplier_cmpd_name>
AC1NS4RE

> <ctcr_id>
13138

> <supplier_cmpd_id>
T2340

> <smiles>
Cc1cc(c([nH]1)/C=C\1/c2c(ccc(c2)Cl)NC1=O)C

> <pd_targets>
{RET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Ret family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","RET signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{su5614,SU-5614,SU5614,1055412-47-9,1055412479,"5-Chloro-3-((3,5-dimethylpyrrol-2-yl)methylene)-2-indolinone","5Chloro3((3,5dimethylpyrrol2yl)methylene)2indolinone","(Z)-5-Chloro-3-((3,5-dimethyl-1H-p
yrrol-2-yl)methylene)indolin-2-one","(Z)5Chloro3((3,5dimethyl1Hpyrrol2yl)methylene)indolin2one",CHEMBL2062155,CHEBI:87159,"SU 5614",186611-56-3,186611563,5-CHLORO-3-(3,5CHLORO3(3,5-DIMETHYL-1H-PYRROL-
,5DIMETHYL1HPYRROL,T2340,AC1NS4RE}

> <pdid>
PD017779

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6536806}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20549

> <plate>
PLATE 013

> <well>
I13

> <supplier_cmpd_name>
Phloracetophenone

> <ctcr_id>
13139

> <supplier_cmpd_id>
T2840

> <smiles>
CC(=O)c1c(cc(cc1O)O)O

> <pd_targets>
{HPGD,CYP3A4,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosy
nthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{480660,"1-(2,4,6-Trihydroxyphenyl)ethanone","1(2,4,6Trihydroxyphenyl)ethanone","2',4',6'-Trihydroxyacetophenone","2',4',6'Trihydroxyacetophenone",Phloracetophenone,PHLOROACETOPHENONE,"2,4,6-Trihydrox
yacetophenone","2,4,6Trihydroxyacetophenone",Acetophloroglucine,Acetylphloroglucinol,"Ethanone, 1-(2,4,6-trihydroxyphenyl)-","Ethanone, 1(2,4,6trihydroxyphenyl)",2-Acetylp,2Acetylp,T2840}

> <pdid>
PD001997

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20550

> <plate>
PLATE 013

> <well>
I14

> <supplier_cmpd_name>
3,4-Dihydroxyphenylethanol

> <ctcr_id>
5628

> <supplier_cmpd_id>
T3412

> <smiles>
NCCc1ccc(O)c(O)c1

> <pd_targets>
{OPRD1,OPRK1,OPRM1,DRD2,DRD3,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,HSD17B10,MAPT,THPO,HTR7,SLC6A4,HTR5B,TAAR1,ADRB1,ADRB2,ARPP19,ALDH1A1,RECQL,TDP1,SLC6A3,ADORA2B,KDM4E,HIF1A,FFP,HT
R1A,SLC6A2,MAPK1,TP53,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR5A,ALD,APEX1,LMNA,BLM,GAA,TGR,PMP22,GFER,MTNR1A,MTOR,MTNR1B,SLC22A3,ALOX5}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxi
doreductase,"Electrochemical transporter",Hydrolase,Eraser,Transferase,Kinase,Lyase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","L
ysine demethylase","Protein Kinase","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Jumonji domain
-containing","CMGC protein kinase group","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Opioid receptor","Dopa
mine receptor","Adrenergic receptor","Serotonin receptor","Trace amine receptor","Adenosine receptor","CMGC protein kinase MAPK family","Melatonin receptor","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Dopamine receptors","5-H
ydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Trace amine receptor",Adrenoceptors,"Adenosine receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Melatonin receptors",Atypical,"SLC22 family of organic cation and anion transporters","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP subfamily","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System",Hemostasis,"DNA Repair","Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Protein localization"
,"Gene expression (Transcription)","Transport of small molecules","Signaling by GPCR","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet
 activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Cellular responses to stress","Innate Immune System","Cell 
Cycle Checkpoints","Base Excision Repair",Mitotic,"Diseases of metabolism","Nervous system development","Mitochondrial protein import","RNA Polymerase II Transcription","SLC-mediated transmembrane tra
nsport","GPCR ligand binding","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","N
eurotransmitter clearance","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","SLC transporter disorders","Cellular response to hypoxia","Toll-like Receptor Cascades","G1/S 
DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Ethanol oxidation","Defective SLC6A3 causes Parkinsonism-dystonia infantile
 (PKDYS)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DN
A damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Glycogen storage diseases","G alpha (i) signalling events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammat
ory response favouring Leishmania parasite infection","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Organic cation transport","Dopamine re
ceptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Stabilization of p53","Nuclear
 Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E
3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs a
re inactivated","Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-s
eries resolvins"}

> <broad_targets>
{DBH,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{HYDROXYTYRAMIN,dopamine,"4-(2-Aminoethyl)benzene-1,2-diol","4(2Aminoethyl)benzene1,2diol",3-Hydroxytyramine,3Hydroxytyramine,51-61-6,51616,Dopamin,Hydroxytyramin,Oxytyramine,"3,4-dihydroxyphenethylam
ine","3,4dihydroxyphenethylamine",intropin,Dophamine,"2-(3,4-dihydroxyphenyl)ethylamine","2(3,4dihydroxyphenyl)ethylamine",4-(2-Aminoethyl)catechol,4(2Aminoethyl)catechol,hydroxytyramine,Dopami,T1644,
T3412,1505155,"Dopamine hydrochloride","3,4-Dihydroxyphenylethanol",3-HYDROXYTYRAMINE}

> <pdid>
PD000596

> <targets>
{}

> <classes>
{dopaminergic}

> <pubchem_cids>
{681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20551

> <plate>
PLATE 013

> <well>
I15

> <supplier_cmpd_name>
Harmane

> <ctcr_id>
6762

> <supplier_cmpd_id>
T3158

> <smiles>
Cc1nccc2c1[nH]c3ccccc23

> <pd_targets>
{CYP2D6,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HSD17B10,KDM4E,ALDH1A1,HPGD,NFKB1,LEF,CHRM1,ACHE,CYP1A2,TSHR,NPSR1,CYP3A4,APEX1,MAPT
}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Protease,Eraser,"Family A G protein-coupled recep
tor",Hydrolase,"Cytochrome P450 family 2","GABA-A receptor","Cysteine protease","Lysine demethylase","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cysteine protease CA clan","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 1A","Glycohormone receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cysteine protease C1A family","Metallo protease M34 family","Acetylcholi
ne receptor","Cytochrome P450 1A1","Neuropeptide receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","Acetylcholine turnover","CYP2 family: drug metabolising subset","1.14.11.- Histo
ne demethylases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","CYP1 family","Glycoprotein hormone receptors","Neuropeptide S receptor","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","DNA Repair","Neuronal System","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling 
in Immune system","Infectious disease","Signaling by GPCR","Base Excision Repair","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Branched-chain amino acid cataboli
sm","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","GPCR ligand binding","Phospholipid metabolism","Leishmania infecti
on","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-de
rived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival"
,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Biosynthesis of D-series resolvins","Interleukin-1 s
ignaling","Amine ligand-binding receptors","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Re
pair","Post NMDA receptor activation events","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{HARMANE,486-84-0,486840,"1-Methyl-9H-pyrido(3,4-b)indole","1Methyl9Hpyrido(3,4b)indole",Aribine,Locuturine,1-Methyl-9H-beta-carboline,1Methyl9Hbetacarboline,Loturine,Aribin,Passiflorin,1-Methylnorhar
man,1Methylnorharman,Locuturin,3-Methyl-4-carboline,3Methyl4carboline,"9H-Pyrido(3,4-b)indole, 1-methyl-","9HPyrido(3,4b)indole, 1methyl","PYRIDOBINDOLE, L-METHYL-","PYRIDOBINDOLE, LMETHYL",1-m,1m,T31
58,1500866,Harmane}

> <pdid>
PD001546

> <targets>
{Adrenergic Receptor,Imidazoline Receptor,Monoamine Oxidase}

> <classes>
{sedative,intercalating agent,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{5281404}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20552

> <plate>
PLATE 013

> <well>
I16

> <supplier_cmpd_name>
O-Phosphorylethanolamine

> <ctcr_id>
13140

> <supplier_cmpd_id>
T4881

> <smiles>
NCCOP(O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHOSPHORYLETHANOLAMIN,O-Phosphoethanolamine,OPhosphoethanolamine,"2-Aminoethyl dihydrogen phosphate","2Aminoethyl dihydrogen phosphate",O-Phosphorylethanolamine,OPhosphorylethanolamine,1071-23-4,1071
234,phosphoethanolamine,Phosphorylethanolamine,"Colamine phosphate","ethanolamine phosphate",O-Phosphocolamine,OPhosphocolamine,Phosphonoethanolamine,Ethanol,T4881}

> <pdid>
PD060265

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1015}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20553

> <plate>
PLATE 013

> <well>
I17

> <supplier_cmpd_name>
1H-1,2,4-Triazole-3-carboxylic acid

> <ctcr_id>
13141

> <supplier_cmpd_id>
T1371

> <smiles>
OC(=O)C1=NC=NN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{H,"1H-1,2,4-Triazole-3-carboxylic acid","1H1,2,4Triazole3carboxylic acid",4928-87-4,4928874,"1,2,4-Triazole-3-carboxylic acid","1,2,4Triazole3carboxylic acid","1H-1,2,4-triazole-5-carboxylic acid","1
H1,2,4triazole5carboxylic acid","1H-(1,2,4)Triazole-3-carboxylic acid","1H(1,2,4)Triazole3carboxylic acid","4H-1,2,4-triazole-3-carboxylic acid","4H1,2,4triazole3carboxylic acid",UNII-7MLK3JCX3W,UNII7
MLK3JCX3W,"1,2,4-Triazole-5-carboxylic acid","1,2,4Triazole5carboxylic acid",7,T1371}

> <pdid>
PD055625

> <targets>
{"isoprenyl transferases"}

> <classes>
{Others}

> <pubchem_cids>
{295900}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20554

> <plate>
PLATE 013

> <well>
I18

> <supplier_cmpd_name>
Monoethyl malonic acid

> <ctcr_id>
13142

> <supplier_cmpd_id>
T4773

> <smiles>
CCOC(=O)CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl hydrogen malonate",1071-46-1,1071461,"3-ethoxy-3-oxopropanoic acid","3ethoxy3oxopropanoic acid","Monoethyl malonate","monoethyl malonic acid","mono-Ethyl malonate","monoEthyl malonate","maloni
c acid monoethyl ester","Monoethyl hydrogen malonate",MFCD00020490,"malonic acid monoeth",T4773,"Monoethyl malonic acid"}

> <pdid>
PD099085

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70615}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20555

> <plate>
PLATE 013

> <well>
I19

> <supplier_cmpd_name>
lutidinic acid

> <ctcr_id>
13143

> <supplier_cmpd_id>
T2167

> <smiles>
OC(=O)c1ccnc(c1)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyridine-2,4-dicarboxylic acid","Pyridine2,4dicarboxylic acid",499-80-9,499809,"2,4-PYRIDINEDICARBOXYLIC ACID","2,4PYRIDINEDICARBOXYLIC ACID","Lutidinic acid","2,4-Lutidinic acid","2,4Lutidinic acid
","2,4-PDCA","2,4PDCA",UNII-AFI29F0TVL,UNIIAFI29F0TVL,MFCD00149413,AFI29F0TVL,CHEBI:44737,"EC 207-892-2","EC 2078922","2,4-Pyridinedicarboxylic acid hydrate, 99+","2,4Pyridinedicarboxylic acid hydrate
, 99+",4nr,T2167,"lutidinic acid"}

> <pdid>
PD018894

> <targets>
{hydroxylases,"lysine demethylases"}

> <classes>
{Others}

> <pubchem_cids>
{10365}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   2   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20556

> <plate>
PLATE 013

> <well>
I20

> <supplier_cmpd_name>
Betaine

> <ctcr_id>
11219

> <supplier_cmpd_id>
T3243

> <smiles>
C[N+](C)(C)CC(=O)[O-]

> <pd_targets>
{TSHR,AMPC,ALDH1A1,LMNA,BHMT,BHMT2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Biological oxidations",Mitotic,"Leishmania infection","Phase I - Functionalization of compounds","M Phase","Leishmania parasite growth and surviv
al","Ethanol oxidation","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{betaine,107-43-7,107437,"glycine betaine",oxyneurine,lycine,Trimethylglycine,Abromine,Trimethylglycocoll,"Glycocoll betaine",Glycylbetaine,"Rubrine C",acidin-pepsin,acidinpepsin,alpha-Earleine,alphaE
arleine,Cystadane,Jortaine,"N,N,N-trimethylglycine","N,N,Ntrimethylglycine","Trimethylaminoacetic acid",L,T3243,Betaine}

> <pdid>
PD009238

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{247}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   7   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20557

> <plate>
PLATE 013

> <well>
I21

> <supplier_cmpd_name>
Acipimox

> <ctcr_id>
4169

> <supplier_cmpd_id>
T1162

> <smiles>
Cc1cnc(c[n+]1[O-])C(O)=O

> <pd_targets>
{HCAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{HCAR2}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{SR-05000001505-2,SR050000015052,W-105921,W105921,ACIPIMOX,51037-30-0,51037300,"5-Carboxy-2-methylpyrazine 1-oxide","5Carboxy2methylpyrazine 1oxide",Olbemox,Olbetam,"5-methylpyrazine-2-carboxylic acid
 4-oxide","5methylpyrazine2carboxylic acid 4oxide","5-Methylpyrazinecarboxylic acid 4-oxide","5Methylpyrazinecarboxylic acid 4oxide","2-CARBOXY-5-METHYLPYRAZINE 4-OXIDE","2CARBOXY5METHYLPYRAZINE 4OXID
E",K-9321,K9321,5-methyl-4-oxid,5methyl4oxid,T1162,Prestw-1127,Acipimox}

> <pdid>
PD000727

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5310993}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    6.4854   -9.7618    0.0000 O   0  0
    5.1852  -10.5099    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
  9 20  1  6
  8 21  1  1
  2 22  1  0
 22 23  1  0
  1 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20558

> <plate>
PLATE 013

> <well>
I22

> <supplier_cmpd_name>
Anwuligan

> <ctcr_id>
13144

> <supplier_cmpd_id>
T3866

> <smiles>
c1(c(cc(cc1)C[C@@H]([C@@H](Cc1cc2OCOc2cc1)C)C)OC)O

> <pd_targets>
{ATM,MAPT,GAA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Hydrolase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,"Cell Cycle Checkpoints","Transmission across Chemical Synapses","Diseases of metabolism","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsyna
ptic signal transmission","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","p53-Depen
dent G1 DNA Damage Response","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","Stabilization of p53","Activation of AMPK downstream of NMDARs","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent",antioxidant}

> <synonyms>
{Macelignan,ANWULIGAN,107534-93-0,107534930,Anwulignan,(+)-Anwulignan,(+)Anwulignan,"austrobailignan 6",UNII-8PP3614Z43,UNII8PP3614Z43,Calophyn,MLS000728494,"4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-di
methylbutyl)-2-methoxyphenol","4((2S,3R)4(1,3benzodioxol5yl)2,3dimethylbutyl)2methoxyphenol",Phenol,4-((2S,4((2S,3R)-4-(1,3R)4(1,3-benzodioxol-5-yl)-2,3benzodioxol5yl)2,3-dimeth,3dimeth,T3866,Anwuliga
n}

> <pdid>
PD012053

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10404245}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    0.3136   -9.1076    0.0000 C   0  0
   -0.7848   -8.0861    0.0000 C   0  0
   -0.4500   -6.6300    0.0000 C   0  0  2  0  0  0
    1.2900   -6.0600    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  2  0  0  0
    5.9693   -4.4504    0.0000 C   0  0
    4.3000   -2.4200    0.0000 C   0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    6.8275   -2.1560    0.0000 O   0  0
    6.8805   -3.6551    0.0000 C   0  0
    5.6200    0.1000    0.0000 C   0  0  1  0  0  0
    4.3400    0.9300    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  2  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    5.8600    3.0600    0.0000 C   0  0  2  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    7.0800    2.2400    0.0000 C   0  0
    6.9800    0.7100    0.0000 C   0  0  2  0  0  0
    8.2076   -0.1525    0.0000 O   0  0
    9.5685    0.4782    0.0000 C   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    0.9900    3.5700    0.0000 N   0  0
    1.3600    4.9600    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
   -1.4000    4.1800    0.0000 C   0  0
   -0.3600    3.1800    0.0000 C   0  0  1  0  0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -2.2500    1.7900    0.0000 O   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.0600   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.5813   -0.4783    0.0000 C   0  0
   -2.5600   -2.1500    0.0000 C   0  0  1  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -4.5249    0.3786    0.0000 C   0  0
   -5.3606    1.6243    0.0000 C   0  0
   -5.1867   -0.9684    0.0000 C   0  0
   -6.6841   -1.0698    0.0000 C   0  0  2  0  0  0
   -7.3474   -2.4152    0.0000 C   0  0
   -8.8442   -2.5135    0.0000 C   0  0
   -9.6777   -1.2664    0.0000 C   0  0  2  0  0  0
  -11.1745   -1.3646    0.0000 Cl  0  0
   -9.0144    0.0790    0.0000 C   0  0  1  0  0  0
   -7.5177    0.1773    0.0000 C   0  0
   -9.8510    1.3251    0.0000 O   0  0
  -11.3476    1.2247    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  6
 22 23  1  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 32  1  6
 33 28  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43  3  1  0
 43 44  2  0
 37 45  1  1
 45 46  1  0
 45 47  2  0
 48 47  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 48  1  0
 53 55  1  6
 55 56  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20559

> <plate>
PLATE 013

> <well>
J3

> <supplier_cmpd_name>
Pimecrolimus

> <ctcr_id>
7315

> <supplier_cmpd_id>
T2648

> <smiles>
CC[C@@H]1\C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@H](Cl)[C@@H](C4)OC

> <pd_targets>
{FKBP1A,ABCB11,MTOR}

> <pathway_gtopdb>
{Enzyme,Transporter,Isomerase,"Primary active transporter",Kinase,"ATP-binding cassette","Protein Kinase","ABCB subfamily","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypic
al protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidyl-prolyl cis/trans isomerases","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","ABCB subfamily",Atypical,"Phosphatidyl inositol 3' kinase-related kinases
 (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","RNA Polymerase II Transcription","Signa
ling by TGF-beta Receptor Complex in Cancer","Metabolism of steroids","Generic Transcription Pathway","Loss of Function of TGFBR1 in Cancer","Bile acid and bile salt metabolism","Transcriptional Regul
ation by TP53","TGFBR1 LBD Mutants in Cancer","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation 
of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{Pimecrolimus,Elidel,137071-32-0,137071320,"SDZ-ASM 981","SDZASM 981",SDZ-ASM-981,SDZASM981,"SDZ ASM 981",33-epi-Chloro-33-desoxyascomycin,33epiChloro33desoxyascomycin,UNII-7KYV510875,UNII7KYV510875,"
ASM 981",7KYV510875,"Elidel (TN)","Pimecrolimus (USAN:INN:BAN)",C43H68ClNO11,Pimecrolimus/,"Pimecrolimus (JAN/USAN/INN)",S5004}

> <pdid>
PD012687

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6509979}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    4.2442   -9.8355    0.0000 C   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.5250   -7.2514    0.0000 N   0  0
    6.0174   -7.4102    0.0000 C   0  0
    6.9014   -6.1984    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.7018   -3.4269    0.0000 O   0  0
   10.7018   -4.9269    0.0000 C   0  0
    9.4026   -5.6765    0.0000 O   0  0
   12.0018   -5.6769    0.0000 C   0  0
   13.3018   -4.9269    0.0000 C   0  0
   14.6004   -5.6778    0.0000 O   0  0
   13.3033   -3.4261    0.0000 C   0  0
   14.6032   -2.6761    0.0000 C   0  0
   15.9018   -3.4269    0.0000 O   0  0
   14.6047   -1.1761    0.0000 O   0  0
   13.3030   -6.4569    0.0000 C   0  0
   12.0043   -7.2075    0.0000 O   0  0
   14.6022   -7.2067    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20560

> <plate>
PLATE 013

> <well>
J4

> <supplier_cmpd_name>
Oxolamine citrate

> <ctcr_id>
2775

> <supplier_cmpd_id>
T0768

> <smiles>
CCN(CC)CCc1onc(n1)c2ccccc2.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oxolamine dihydrogen citrate","SKF 9976","EINECS 217-760-6","EINECS 2177606","5-beta-Diethylaminoethyl-3-phenyl-1,2,4-oxadiazole citrate","5betaDiethylaminoethyl3phenyl1,2,4oxadiazole citrate","3-Ph
enyl-5-(beta-(diethylamino)ethyl)-1,2,4-oxadiazole citrate","3Phenyl5(beta(diethylamino)ethyl)1,2,4oxadiazole citrate",AKOS026749941,"Oxolamine citrate",1949-20-8,1949208,T0768,Prestw-826,"Oxalamine c
itrate salt"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16045,264891}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  3  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20561

> <plate>
PLATE 013

> <well>
J5

> <supplier_cmpd_name>
Methomyl Oxime

> <ctcr_id>
13145

> <supplier_cmpd_id>
T1375

> <smiles>
CSC(=NO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methomyl oxime","Methyl N-hydroxyethanimidothioate","Methyl Nhydroxyethanimidothioate",13749-94-5,13749945,"Ethanimidothioic acid, N-hydroxy-, methyl ester","Ethanimidothioic acid, Nhydroxy, methyl 
ester","Methyl N-hydroxythioimidoacetate","Methyl Nhydroxythioimidoacetate",1-(methylsulfanyl)acetaldoxime,1(methylsulfanyl)acetaldoxime,"EINECS 237-332-2","EINECS 2373322","Acetohydroximic acid",thio
-,thio,"methyl es",T1375,"Methomyl Oxime"}

> <pdid>
PD071384

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -5.1607   -0.0004    0.0000 C   0  0
   -6.4772   -2.2803    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
    0.2851    2.9666    0.0000 C   0  0
    1.7758    3.1330    0.0000 C   0  0
    2.3947    1.7666    0.0000 C   0  0  2  0  0  0
    3.8633    1.4695    0.0000 C   0  0  2  0  0  0
    3.3597    2.8608    0.0000 O   0  0
    4.3534    3.9844    0.0000 C   0  0
    5.8234    3.6855    0.0000 C   0  0
    6.2995    2.2631    0.0000 C   0  0
    5.3057    1.1395    0.0000 C   0  0
    2.8769    4.2485    0.0000 C   0  0
    5.3733    5.0843    0.0000 C   0  0
    4.3381    0.0466    0.0000 C   0  0
   -0.8141    2.0807    0.0000 C   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15  7  1  0
 11 16  1  0
 11 17  1  0
  7 18  1  6
  6 19  1  6
 19  2  1  0
  5 20  1  6
  4 21  1  0
 21 22  1  0
 23 22  1  6
 23  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  0
 26 31  1  0
 24 32  1  1
  4 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20562

> <plate>
PLATE 013

> <well>
J6

> <supplier_cmpd_name>
Panaxadiol

> <ctcr_id>
13146

> <supplier_cmpd_id>
T2763

> <smiles>
O[C@H]1[C@H]2[C@]([C@]3([C@@H]([C@@]4([C@@H](CC3)C([C@@H](O)CC4)(C)C)C)C1)C)(CC[C@@H]2[C@@]1(OC(CCC1)(C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Panaxadiol,19666-76-3,19666763,20(R)-Panaxadiol,20(R)Panaxadiol,Panaxadiol;,"NSC 308879",(20R)-Panaxadiol;,(20R)Panaxadiol;,CHEMBL491655,SCHEMBL4401646,HY-N0596,HYN0596,BDBM50479948,MFCD00210540,s384
5,ZINC26893090,AKOS025402314,AC-8022,AC8022,CS-3846,CS3846,Y0153,666P763,Q-100239,Q100239,(3beta,12beta,20R)-20,20R)20,25-E,25E,T2763}

> <pdid>
PD056211

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73498}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
   11.3933    1.1235    0.0000 H   0  3
    8.8933    1.1235    0.0000 Cl  0  5
    6.3933    1.1235    0.0000 Cl  0  5
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 21  7  1  0
M  CHG  4   1   1   2  -1   3  -1  12   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20563

> <plate>
PLATE 013

> <well>
J7

> <supplier_cmpd_name>
Amprolium Hydrochloride

> <ctcr_id>
4246

> <supplier_cmpd_id>
T0872L

> <smiles>
[H+].[Cl-].[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1

> <pd_targets>
{SLC19A2,KDM4E,TGR,CASP1,LMNA,ALD}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,"Other nuclear protein","Electrochemical transporter",Eraser,Protease,"SLC superfamily of solute carriers","Lysine demethylase","Cysteine protease","SLC19 fa
mily of vitamin transporters","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease C14 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","Peptidases and proteinases","SLC19 family of vitamin transporters","1.14.11.- Histone demethylases","CD: Cyste
ine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Metabolism of vitamins and cofactors","RNA Polymerase II Transcription",Mitotic,"Metabolism of water-soluble vitamins and cofactors","Generi
c Transcription Pathway","M Phase","Vitamin B1 (thiamin) metabolism","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","TP53 Regulates Transcription of Cell Death Genes","Mitotic A
naphase","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"thiamine uptake blocker"}

> <synonyms>
{"Amprolium hydrochloride",137-88-2,137882,amprolium,"Amprolium HCl",Amprol,Mepyrium,"Amprolium (hydrochloride)","Amprol 25","Amprol 25 per cent","Corid 20",Amprovine,UNII-95CO6N199Q,UNII95CO6N199Q,"a
mprolium chloride hydrochloride",95CO6N199Q,Corid,NC,T0872L,1500124,Prestw-8,"Amprolium Hydrochloride",AMPROLIUM}

> <pdid>
PD013111

> <targets>
{}

> <classes>
{coccidiostat}

> <pubchem_cids>
{8732,74764336}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 S   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20564

> <plate>
PLATE 013

> <well>
J8

> <supplier_cmpd_name>
Mesna

> <ctcr_id>
2476

> <supplier_cmpd_id>
T1414

> <smiles>
[Na+].[O-][S](=O)(=O)CCS

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW148,mesna,19767-45-4,19767454,"Sodium 2-mercaptoethanesulfonate","Sodium 2mercaptoethanesulfonate",Mesnex,Uromitexan,Mistabron,"2-Mercaptoethanesulfonic acid sodium salt","2Mercaptoethanesulfoni
c acid sodium salt",Mistabronco,Mucofluid,"Sodium 2-mercaptoethane sulfonate","Sodium 2mercaptoethane sulfonate","Ethanesulfonic acid, 2-mercapto-, monosodium salt","Ethanesulfonic acid, 2mercapto, mo
nosodium salt",UNII-NR7O,UNIINR7O,T1414,SAM002548937,1502014,Prestw-1487,Mesna,CPD000059219,MESNA}

> <pdid>

> <targets>
{}

> <classes>
{mucolytic}

> <pubchem_cids>
{29769,23662354}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 N   0  0
    2.6109   -7.4996    0.0000 N   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.1284  -10.6088    0.0000 C   0  0
    4.6648  -12.0354    0.0000 C   0  0
    3.1648  -12.0354    0.0000 C   0  0
    2.7013  -10.6088    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20565

> <plate>
PLATE 013

> <well>
J9

> <supplier_cmpd_name>
ML239

> <ctcr_id>
13147

> <supplier_cmpd_id>
T4399

> <smiles>
Clc2cc(Cl)cc(Cl)c2OCC(=O)N\N=C\c1cccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML-239,ML239,1378872-36-6,1378872366,CHEMBL2086638,"ML 239",AOB1928,ZINC84740703,T4399}

> <pdid>
PD003581

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{136664437}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -3.0799    3.9952    0.0000 C   0  0
   -3.0406    5.4946    0.0000 C   0  0
   -1.7224    6.2104    0.0000 C   0  0
   -1.3727    7.6682    0.0000 C   0  0
   -2.2222    8.9032    0.0000 C   0  0
   -1.5764   10.2570    0.0000 C   0  0
   -2.4260   11.4932    0.0000 O   0  0
   -0.0810   10.3747    0.0000 C   0  0
    0.5647   11.7286    0.0000 C   0  0
    2.0601   11.8462    0.0000 C   0  0
    2.9097   10.6100    0.0000 C   0  0
    2.2639    9.2562    0.0000 C   0  0
    0.7686    9.1385    0.0000 C   0  0
    0.1227    7.7859    0.0000 C   0  0
    0.6967    6.4001    0.0000 C   0  0
   -0.4435    5.4266    0.0000 C   0  0
   -0.4827    3.9271    0.0000 C   0  0
    0.8152    3.1752    0.0000 C   0  0
    1.6179    7.9021    0.0000 C   0  0
    2.7059   13.2001    0.0000 O   0  0
   -3.8805    1.4410    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 11  1  0
 24 25  2  3
 25  7  1  0
 25 26  1  0
 21 27  1  0
 18 28  1  0
  6 29  1  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20566

> <plate>
PLATE 013

> <well>
J10

> <supplier_cmpd_name>
Peimisine

> <ctcr_id>
13148

> <supplier_cmpd_id>
T5S0106

> <smiles>
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Peimisine,19773-24-1,19773241,T5S0106}

> <pdid>
PD087674

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5320448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 42  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   16.8999    2.2500    0.0000 O   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 N   0  0
   25.9998    0.0000    0.0000 C   0  0
   25.9998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 O   0  0
   31.1998    0.0000    0.0000 N   0  0
   31.1998   -1.5000    0.0000 O   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9990    0.0004    0.0000 N   0  0
   42.7997    1.8750    0.0000 C   0  0
   42.7997    0.3750    0.0000 S   0  0
   42.7997   -1.1250    0.0000 O   0  0
   41.5004   -0.3746    0.0000 O   0  0
   44.0990   -0.3746    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20567

> <plate>
PLATE 013

> <well>
J11

> <supplier_cmpd_name>
Deferoxamine Mesylate

> <ctcr_id>
2205

> <supplier_cmpd_id>
T1637

> <smiles>
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,FFP,GAA,LMNA,ALD,RGS7,RGS8,RGS19,RGS16,RGS4,DOHH,HIF1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Unclassified protein","Other cytosolic protein","Transcription factor",Eraser,Transferase,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji
 domain-containing"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","3.2.1.- Glycosidases","Regulators of G protein Signaling (RGS) proteins","1.14.11.- Histone demethylases","R7 family","R4 family","RZ fa
mily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Metabolism of proteins","Signal Transduction","Cellular responses to external stimuli","Diseases of metabolism",Mitotic,"Protein folding","Signaling by GPCR","Post-translational
 protein modification","Cellular responses to stress","Diseases of carbohydrate metabolism","M Phase","Chaperonin-mediated protein folding","GPCR downstream signalling","Gamma carboxylation","hypusine
 formation and arylsulfatase activation","Cellular response to hypoxia","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding
","G alpha (i) signalling events","Hypusine synthesis from eIF5A-lysine","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage disease type II (GAA)","Mitotic An
aphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{"Deferoxamine mesylate",138-14-7,138147,"138 14 7","Desferrioxamine B mesylate",Desferal,"Deferoxamine mesilate","Desferrioxamine mesylate","Deferoxamine B mesylate","Deferoxamine (mesylate)","Defero
xamine methanesulfonate",Desfer,T1637,1500224,Prestw-725,"Deferoxamine Mesylate","DEFEROXAMINE MESYLATE"}

> <pdid>
PD009835

> <targets>
{}

> <classes>
{"chelating agent (Fe & Al)"}

> <pubchem_cids>
{44229148,62881,24883429}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.6837    4.3363    0.0000 C   0  0
    4.1755    4.1795    0.0000 C   0  0
    4.7856    2.8092    0.0000 C   0  0
    3.9040    1.5957    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    6.2766    2.9657    0.0000 O   0  0
    6.5885    4.4329    0.0000 C   0  0
    5.2895    5.1829    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  2  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20568

> <plate>
PLATE 013

> <well>
J12

> <supplier_cmpd_name>
Maackiain

> <ctcr_id>
13149

> <supplier_cmpd_id>
T6S0214

> <smiles>
C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

> <pd_targets>
{CYP3A4,MAOB,MAOA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Catecholamine turnover","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Am
ine Oxidase reactions","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Maackiain,19908-48-6,19908486,dl-Maackiain,dlMaackiain,CHEBI:73029,NSC629152,"3-hydroxy-8,9-methylenedioxypterocarpane","3hydroxy8,9methylenedioxypterocarpane","6a,12a-dihydro-6H-(1,3)dioxolo(5,6)(1)
benzofuro(3,2-c)chromen-3-ol","6a,12adihydro6H(1,3)dioxolo(5,6)(1)benzofuro(3,2c)chromen3ol",Spectrum_000238,Spectrum000238,Spectrum-000238,"Spectrum 000238",SpecPlus_000557,SpecPlus000557,SpecPlus-00
0557,"SpecPlus 000557",Spectrum2_001925,Spectrum2001925,Spectrum2-001925,"Spectrum2 001925",Spectrum3_000231,Spectrum3000231,Spectrum3-000231,"Spectrum3 000231",Spectrum4_0,Spectrum40,Spectrum4-0,"Spe
ctrum4 0",T6S0214}

> <pdid>
PD086897

> <targets>
{Others}

> <classes>
{Apoptosis}

> <pubchem_cids>
{363863}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3032    3.7490    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20569

> <plate>
PLATE 013

> <well>
J13

> <supplier_cmpd_name>
Shikimic Acid

> <ctcr_id>
7511

> <supplier_cmpd_id>
T2739

> <smiles>
O[C@@H]1CC(=CC(O)C1O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Bracken fern toxic component","Shikimic acid (Shikimate)",CHEMBL3348832,SCHEMBL13577074,s2356,AKOS022168216,CCG-266383,CCG266383,NCGC00346598-01,NCGC0034659801,SW219961-1,SW2199611,"(5R)-3,4,5-trihy
droxycyclohexene-1-carboxylic acid","(5R)3,4,5trihydroxycyclohexene1carboxylic acid",S2356,"Shikimic Acid"}

> <pdid>
PD001329

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{49867941}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    1.4540   -2.2420    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140    1.2135    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.0501   -1.2402    0.0000 C   0  0
   -0.4105    0.1166    0.0000 O   0  0
   -0.3001   -2.5393    0.0000 O   0  0
   -0.7500   -0.7205    0.0000 O   0  0
    0.7500   -0.7205    0.0000 C   0  0
    1.6053   -1.9527    0.0000 O   0  0
    5.0965    0.0000    0.0000 C   0  0
    6.0450   -1.1393    0.0000 C   0  0
    7.4309   -0.5656    0.0000 O   0  0
    7.3136    0.9298    0.0000 C   0  0
    5.8551    1.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
  8 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
  4 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20570

> <plate>
PLATE 013

> <well>
J14

> <supplier_cmpd_name>
Diosbulbin B

> <ctcr_id>
13150

> <supplier_cmpd_id>
T4S0790

> <smiles>
CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LS-14714,LS14714,FT-0689339,FT0689339,"Diosbulbin B",20086-06-0,20086060,Diosbulbin-B,DiosbulbinB,"8b,12a:15,16-Diepoxy-19-nor-13(16),14-clerodadiene-17,6b:18,2a-diolide","8b,12a:15,16Diepoxy19nor13(
16),14clerodadiene17,6b:18,2adiolide",T4S0790}

> <pdid>
PD087549

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15559043}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
  -19.4284   -0.8598    0.0000 C   0  0
  -18.1232   -1.5989    0.0000 O   0  0
  -16.8293   -0.8385    0.0000 C   0  0
  -16.8439    0.6614    0.0000 C   0  0
  -15.5522    1.4240    0.0000 C   0  0
  -14.2460    0.6868    0.0000 C   0  0
  -14.2313   -0.8132    0.0000 C   0  0
  -12.9228   -1.5482    0.0000 O   0  0
  -11.6322   -0.7837    0.0000 C   0  0
  -15.5230   -1.5758    0.0000 C   0  0
  -15.5114   -3.0766    0.0000 O   0  0
  -16.8041   -3.8374    0.0000 C   0  0
  -15.5638    2.9248    0.0000 C   0  0
  -14.2704    3.6861    0.0000 C   0  0
  -14.2819    5.1868    0.0000 C   0  0
  -15.5869    5.9264    0.0000 O   0  0
  -12.9885    5.9481    0.0000 O   0  0
  -13.0000    7.4488    0.0000 C   0  0
  -11.7066    8.2101    0.0000 C   0  0  1  0  0  0
  -10.4027    7.4683    0.0000 O   0  0
   -9.1085    8.2265    0.0000 C   0  0  2  0  0  0
   -7.8055    7.4816    0.0000 O   0  0
   -7.7982    5.9808    0.0000 C   0  0  1  0  0  0
   -9.0944    5.2234    0.0000 C   0  0
  -10.3978    5.9658    0.0000 O   0  0
   -7.6891    4.5213    0.0000 O   0  0
   -6.2204    4.2169    0.0000 C   0  0  1  0  0  0
   -5.6069    2.8500    0.0000 C   0  0
   -6.4842    1.6333    0.0000 O   0  0
   -5.4769    5.5197    0.0000 C   0  0  2  0  0  0
   -3.9860    5.6840    0.0000 O   0  0
   -6.4862    6.6293    0.0000 C   0  0  1  0  0  0
   -6.2121    8.1021    0.0000 O   0  0
   -4.7973    8.6030    0.0000 C   0  0
   -3.6570    7.6284    0.0000 O   0  0
   -4.5228   10.0785    0.0000 C   0  0
   -3.1095   10.5813    0.0000 C   0  0
   -2.8382   12.0565    0.0000 C   0  0
   -3.9801   13.0291    0.0000 C   0  0
   -3.7088   14.5044    0.0000 O   0  0
   -5.3934   12.5265    0.0000 C   0  0
   -5.6647   11.0512    0.0000 C   0  0
   -9.1179    9.7264    0.0000 C   0  0  2  0  0  0
   -7.8236   10.4846    0.0000 O   0  0
  -10.4217   10.4682    0.0000 C   0  0  1  0  0  0
  -10.4311   11.9682    0.0000 O   0  0
  -11.7160    9.7101    0.0000 C   0  0  2  0  0  0
  -13.0197   10.4519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  1
 23 22  1  6
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 32 23  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
 21 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 19  1  0
 47 48  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20571

> <plate>
PLATE 013

> <well>
J15

> <supplier_cmpd_name>
Tenuifoliside A

> <ctcr_id>
13151

> <supplier_cmpd_id>
T3856

> <smiles>
COc1cc(cc(OC)c1OC)/C=C/C(=O)OC[C@H]4O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3OC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514858,ZINC299817819,T3856,"Tenuifoliside A"}

> <pdid>
PD098984

> <targets>
{Others}

> <classes>
{"MAPK Signaling"}

> <pubchem_cids>
{102004834}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 14  0  0  0  0            999 V2000
    3.0105    1.1392    0.0000 O   0  0
    1.5179    0.9899    0.0000 C   0  0
    1.5179    2.5244    0.0000 C   0  0
    0.1155    2.9863    0.0000 C   0  0
   -1.1714    2.6233    0.0000 C   0  0
   -1.1714    0.9899    0.0000 C   0  0
    0.3300    0.4290    0.0000 C   0  0
   -2.1284   -0.2145    0.0000 C   0  0
   -3.3061   -1.1434    0.0000 O   0  0
   -0.9239    0.3135    0.0000 C   0  0
   -0.9734    1.9964    0.0000 C   0  0
    0.5445   -0.2145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20572

> <plate>
PLATE 013

> <well>
J16

> <supplier_cmpd_name>
Kemantane

> <ctcr_id>
13152

> <supplier_cmpd_id>
T1588

> <smiles>
OC12CC3CC(C1)C(=O)C(C3)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Idramantone,5-Hydroxyadamantan-2-one,5Hydroxyadamantan2one,20098-14-0,20098140,5-Hydroxy-2-adamantanone,5Hydroxy2adamantanone,Kemantane,5-Hydroxy-adamantan-2-one,5-Hydroxy-2-adamantone,5Hydroxy2adama
ntone,UNII-7J4759Y5J1,UNII7J4759Y5J1,CHEBI:48581,"Tricyclo(3.3.1.13,7)decanone, 5-hydroxy-","Tricyclo(3.3.1.13,7)decanone, 5hydroxy",Kemantane;5-Hydroxy-2-adamantanone,Kemantane;5Hydroxy2adamantanone,
Tricyc,T1588}

> <pdid>
PD000173

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{64184}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8950    0.7553    0.0000 C   0  0
    2.5937    1.5031    0.0000 C   0  0
    1.2977    0.7477    0.0000 C   0  0
    1.3008   -0.7531    0.0000 O   0  0
    0.0031   -1.5070    0.0000 C   0  0  2  0  0  0
   -1.2965   -0.7579    0.0000 O   0  0
   -2.5951   -1.5087    0.0000 C   0  0  2  0  0  0
   -3.8938   -0.7565    0.0000 C   0  0
   -3.8927    0.7435    0.0000 O   0  0
   -2.5941   -3.0087    0.0000 C   0  0  1  0  0  0
   -3.8926   -3.7596    0.0000 O   0  0
   -1.2946   -3.7579    0.0000 C   0  0  2  0  0  0
   -1.2936   -5.2579    0.0000 O   0  0
    0.0040   -3.0070    0.0000 C   0  0  1  0  0  0
    1.3035   -3.7562    0.0000 O   0  0
   -0.0044    1.4924    0.0000 C   0  0
   -0.0106    2.9924    0.0000 C   0  0
   -1.3127    3.7370    0.0000 O   0  0
    1.2854    3.7477    0.0000 C   0  0
    2.5875    3.0031    0.0000 C   0  0
    3.8834    3.7584    0.0000 O   0  0
    3.8773    5.2584    0.0000 C   0  0
    5.1738    6.0141    0.0000 C   0  0
    6.4772    5.2716    0.0000 C   0  0
    7.7720    6.0290    0.0000 C   0  0
    7.7634    7.5290    0.0000 C   0  0
    9.0573    8.2895    0.0000 O   0  0
    9.0466    9.7894    0.0000 C   0  0
    6.4601    8.2715    0.0000 C   0  0
    5.1654    7.5142    0.0000 C   0  0
    2.5751    6.0030    0.0000 C   0  0
    2.5659    7.5039    0.0000 O   0  0
    1.2620    8.2470    0.0000 C   0  0  2  0  0  0
   -0.0314    7.4873    0.0000 O   0  0
   -1.3361    8.2274    0.0000 C   0  0  1  0  0  0
   -2.6294    7.4676    0.0000 C   0  0
   -1.3475    9.7274    0.0000 C   0  0  2  0  0  0
   -2.6521   10.4675    0.0000 O   0  0
   -0.0541   10.4872    0.0000 C   0  0  1  0  0  0
   -0.0686   11.9879    0.0000 O   0  0
   -1.3750   12.7266    0.0000 C   0  0  2  0  0  0
   -2.6658   11.9624    0.0000 O   0  0
   -3.9731   12.6980    0.0000 C   0  0  2  0  0  0
   -5.2629   11.9307    0.0000 C   0  0
   -5.2442   10.4308    0.0000 O   0  0
   -3.9896   14.1979    0.0000 C   0  0  1  0  0  0
   -5.2968   14.9335    0.0000 O   0  0
   -2.6989   14.9622    0.0000 C   0  0  2  0  0  0
   -2.7154   16.4621    0.0000 O   0  0
   -1.3917   14.2266    0.0000 C   0  0  1  0  0  0
   -0.1010   14.9909    0.0000 O   0  0
    1.2505    9.7470    0.0000 C   0  0  1  0  0  0
    2.5438   10.5069    0.0000 O   0  0
    1.2792    5.2477    0.0000 C   0  0
   -0.0229    5.9923    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  6
  7 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 27  1  0
 26 35  2  3
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  6
 48 49  1  0
 47 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  6
 52 54  1  0
 54 45  1  0
 54 55  1  1
 43 56  1  0
 56 37  1  0
 56 57  1  1
 35 58  1  0
 58 23  1  0
 58 59  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20573

> <plate>
PLATE 013

> <well>
J17

> <supplier_cmpd_name>
Epimedin A1

> <ctcr_id>
13153

> <supplier_cmpd_id>
T5S2139

> <smiles>
C/C(C)=C\Cc6c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc(O)c5c6OC(c2ccc(OC)cc2)=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)C5=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Epimedin A1","Hexandraside F",140147-77-9,140147779,HY-N0258,HYN0258,AKOS037514634,ZINC238809247,CS-0008283,CS0008283,147E779,Q-100151,Q100151,T5S2139}

> <pdid>
PD065145

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92043273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -6.3629   -0.7616    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20574

> <plate>
PLATE 013

> <well>
J18

> <supplier_cmpd_name>
Deferasirox

> <ctcr_id>
5516

> <supplier_cmpd_id>
T1457

> <smiles>
OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O

> <pd_targets>
{SCN5A,ABCC4,ABCB11,KCND3}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Primary active transporter","Voltage-gated sodium channel","ATP-binding cassette","Potassium channels","ABCC subfamily","ABCB subfamily","Voltag
e-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated sodium channels","ABCC subfamily","ABCB subfamily","Potassium channels","Voltage-gate
d potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Hemostasis,Metabolism,"Muscle contraction","Nervous system development","Platelet activation","signaling and aggregation","Metabolism of lipids","Cardiac conduction","Axon gui
dance","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase 1 - inactivation of fast Na+ channels","L1CAM interactions","Platelet degranulation","Bile acid and bile salt meta
bolism","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{201530-41-8,Exjade,"ICL 670",ICL670A,"ICL 670A",ICL-670A,ICL-670,ICL670,Deferasiroxum,"Deferasiroxum (INN-Latin)","4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid",UNII-V8G4MOF2V9,CGP-
72670,"Deferasirox (Exjade)",CHEBI:49005,"4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid","Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-",V8G4MOF2V9,"4-(3,5-Bis(2-h
ydroxyphenyl)-1,2,4-triazol-1-yl)benzoic acid",C21H15N3O4,NCGC00181754-01,DSSTox_CID_28522,DSSTox_RID_82794,DSSTox_GSID_48596,1044764-54-6,Jadenu,SMR002544689,CAS-201530-41-8,"Deferasirox (USAN:INN:JA
N)","Jadenu Sprinkle","HSDB 7844","Exjade (TN)","Jadenu (TN)",PubChem20503,"Deferasirox, ICL670",SCHEMBL61756,SCHEMBL62042,MLS003915634,MLS006010080,"Deferasirox (JAN/USAN/INN)",CHEMBL550348,SCHEMBL10
71867,DTXSID1048596,"4-(3,5-bis(2-hydroxyphenyl)",HMS3655A04,BCP05341,EX-A4091,ZINC1481815,Tox21_112926,BDBM50088376,MFCD09751362,MFCD09951804,s1712,ZINC14880008,AKOS015855839,AKOS015902587,AKOS025312
553,Tox21_112926_1,ZINC100022643,ZINC100504305,ZINC100504309,AC-8972,BCP9000594,CCG-268337,CS-0901,DB01609,KE-0220,SB18926,NCGC00263572-01,AK544293,HY-17359,"Deferasirox 100 microg/mL in Acetonitrile"
,AB0020007,AB0073018,FT-0601564,FT-0665569,SW219752-1,V0697,D03669,W-5422,AB01565800_02,530D418,A814288,SR-01000931971,J-013060,Q5251502,SR-01000931971-2,F0001-2380,"4-(3,5-Bis(2-hydroxyphenyl)-(1,2,4
)triazol-1-yl)benzoic acid",T1457,S1712,Deferasirox}

> <pdid>
PD000116

> <targets>
{Others,Bacterial,Ferroptosis}

> <classes>
{Others,Anti-infection,Apoptosis}

> <pubchem_cids>
{214348}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    2.6031   -1.5008    0.0000 C   0  0
    3.9032   -2.2490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20575

> <plate>
PLATE 013

> <well>
J19

> <supplier_cmpd_name>
Diethylaminoethoxyethanol

> <ctcr_id>
13154

> <supplier_cmpd_id>
T0576

> <smiles>
CCN(CCOCCO)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{140-82-9,140829,2-(2-(Diethylamino)ethoxy)ethanol,2(2(Diethylamino)ethoxy)ethanol,2-(2-Diethylaminoethoxy)ethanol,2(2Diethylaminoethoxy)ethanol,Diethylaminoethoxyethanol,6-Ethyl-3-oxa-6-azaoctanol,6E
thyl3oxa6azaoctanol,"Ethanol, 2-(2-(diethylamino)ethoxy)-","Ethanol, 2(2(diethylamino)ethoxy)",2-(2-Diethylaminoethoxy)-ethanol,N,N-Diethylethoxyethanolamin,NDiethylethoxyethanolamin,T0576}

> <pdid>
PD065590

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{67327}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 P   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20576

> <plate>
PLATE 013

> <well>
J20

> <supplier_cmpd_name>
2-Aminoethylphosphonic acid

> <ctcr_id>
13155

> <supplier_cmpd_id>
T4703

> <smiles>
NCCP(O)(O)=O

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMINOETHYLPHOSPHONIC ACI","(2-Aminoethyl)phosphonic acid","(2Aminoethyl)phosphonic acid",2041-14-7,2041147,"2-aminoethylphosphonic acid","2aminoethylphosphonic acid",Ciliatine,Phosphonoethylamine,"A
MINOETHYLPHOSPHONIC ACID",(2-aminoethyl)phosphonate,(2aminoethyl)phosphonate,"2-Aminoethanephosphonic acid","2Aminoethanephosphonic acid","(2-Aminoethane)phosphonic acid","(2Aminoethane)phosphonic aci
d",2-Ami,2Ami,T4703,"2-Aminoethylphosphonic acid"}

> <pdid>
PD098925

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{339}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  5
    9.0000    0.3750    0.0000 Fe  0  2
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  3   5  -1   8  -1   9   2
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20577

> <plate>
PLATE 013

> <well>
J21

> <supplier_cmpd_name>
Ferrous fumarate

> <ctcr_id>
10935

> <supplier_cmpd_id>
T0001

> <smiles>
C(=C/C(=O)[O-])\C(=O)[O-].[Fe+2]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ferrous fumarate","Iron(II) fumarate",141-01-5,141015,"Iron(2+) fumarate",ferrousfumarate,UNII-R5L488RY0Q,UNIIR5L488RY0Q,Feostat,"Iron fumarate",R5L488RY0Q,Fersamal,Palafer,Galfer,Ircon,(E)-but-2-en
edioate;iron(2+),(E)but2enedioate;iron(2+),Ercoferro,Feroton,Ferrofume,Ferronat,Ferro,T0001}

> <pdid>
PD055146

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6433164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20578

> <plate>
PLATE 013

> <well>
J22

> <supplier_cmpd_name>
4-Hydroxychalcone

> <ctcr_id>
13156

> <supplier_cmpd_id>
T3005

> <smiles>
c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O

> <pd_targets>
{HSPD1,HSPE1,RAB9A,PYK,CXCL12,PKM,GROES,GROL,AR,RORC,NFKB1,NFKB2,RELA,ALDH2,CYP3A4,MAPT,MAOB,MAOA,F3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Secreted protein","Unclassified protein","Transcription factor",Hydrolase,Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone rece
ptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfam
ily 1 group F member 3","Membrane receptor",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid receptors","1.-.-.- Oxidoreductases","Cyto
chrome P450","Catecholamine turnover","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)","Signaling by Rho GTPases","Signaling by GPCR","Metabolism of carbohydrates","RNA Polymerase II Transcription","Rho GTPase cycle","G
PCR ligand binding","Glucose metabolism","Generic Transcription Pathway","RHOBTB GTPase Cycle","Class A/1 (Rhodopsin-like receptors)",Glycolysis,"Transcriptional regulation by RUNX2","Transcriptional 
regulation by RUNX3","RHOBTB3 ATPase cycle","Peptide ligand-binding receptors","RUNX2 regulates bone development","RUNX3 Regulates Immune Response and Cell Migration","Chemokine receptors bind chemoki
nes","RUNX2 regulates osteoblast differentiation","Neuronal System","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Neu
rotransmitter clearance","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Signa
ling by NTRKs","Serotonin clearance from the synaptic cleft","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Amine Oxidase reactions","Signaling by NTRK1 (TR
KA)","Metabolism of serotonin","Biosynthesis of maresins","Post NMDA receptor activation events","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Nuclear Events (kinase and 
transcription factor activation)","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-Hydroxychalcone,4Hydroxychalcone,20426-12-4,20426124,"4-hydroxy chalcone","4hydroxy chalcone",(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one,(2E)3(4hydroxyphenyl)1phenylprop2en1one,UNII-JO97Q47VB
U,UNIIJO97Q47VBU,38239-55-3,38239553,4-hydroxy-chalcone,4hydroxychalcone,"2-Propen-1-one, 3-(4-hydroxyphenyl)-1-phenyl-","2Propen1one, 3(4hydroxyphenyl)1phenyl",(E)-3-(4-hydroxyphenyl)-1-phenylprop-2-
en-1-,(E)3(4hydroxyphenyl)1phenylprop2en1,T3005}

> <pdid>
PD002221

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5282361}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8790   -2.2196    0.0000 C   0  0
   -2.5628   -4.4996    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -6.5020    0.7432    0.0000 C   0  0
   -5.2017   -0.0043    0.0000 O   0  0
   -7.7980   -1.5091    0.0000 C   0  0
   -9.0986   -0.7618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20579

> <plate>
PLATE 013

> <well>
K3

> <supplier_cmpd_name>
Sclareol

> <ctcr_id>
7212

> <supplier_cmpd_id>
T3020

> <smiles>
CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CCC(C)(O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sclareol,515-03-7,515037,CHEMBL354048,SCHEMBL9880618,s2354,AKOS022168206,CCG-267566,CCG267566,NCGC00386171-01,NCGC0038617101,SW219581-1,SW2195811,S2354}

> <pdid>
PD000667

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{16394480}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    5.5018   -3.1369    0.0000 N   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 Zn  0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.1114   -3.1971    0.0000 C   0  0
   -5.4796   -2.5822    0.0000 N   0  0
   -5.3176   -1.0910    0.0000 C   0  0
   -3.8493   -0.7842    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20580

> <plate>
PLATE 013

> <well>
K4

> <supplier_cmpd_name>
Polaprezinc

> <ctcr_id>
11380

> <supplier_cmpd_id>
T4510

> <smiles>
NCCC(=O)N1[Zn]OC(=O)[C@@H]1Cc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Polaprezinc,107667-60-7,107667607,"Zinc L-carnosine","Zinc Lcarnosine","beta-alanyl-L-histidinato zinc","betaalanylLhistidinato zinc",NCGC00181764-01,NCGC0018176401,DSSTox_CID_28541,DSSToxCID28541,DS
STox-CID-28541,"DSSTox CID 28541",DSSTox_RID_82813,DSSToxRID82813,DSSTox-RID-82813,"DSSTox RID 82813",DSSTox_GSID_48615,DSSToxGSID48615,DSSTox-GSID-48615,"DSSTox GSID 48615",CHEMBL3184454,DTXSID704861
5,Tox21_112950,Tox21112950,Tox21-112950,"Tox21 112950",DB09221,CAS-107667-60-7,CAS107667607,K-0585,K0585,667P607,T4510}

> <pdid>

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{51051629}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
   11.4972    0.3758    0.0000 H   0  3
    8.9972    0.3758    0.0000 Cl  0  5
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1973   -1.4988    0.0000 F   0  0
   -3.8974    0.7504    0.0000 F   0  0
   -5.1965    0.0010    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20581

> <plate>
PLATE 013

> <well>
K5

> <supplier_cmpd_name>
Mefloquine hydrochloride

> <ctcr_id>
4541

> <supplier_cmpd_id>
T0860

> <smiles>
[H+].[Cl-].OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F

> <pd_targets>
{KCNH2,TSHR,PFMRK,REP,KDM4E,TP53,CYP2D6,LMNA,CYP1A2,ADORA1,ADORA2A,HTT,FFP,CYP3A4,GLRA1,CYP2C19,AMPC}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein","Voltage-gated ion channel","Family A G protein-coupled receptor"
,Kinase,Transferase,Eraser,"Cytochrome P450","Ligand-gated ion channel",Hydrolase,"Potassium channels","Peptide receptor (family A GPCR)","Protein Kinase","Lysine demethylase","Cytochrome P450 family 
2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Glycine receptor","Voltage-gated potassium channel","Glycohormone receptor","CMGC protein kinase gro
up","Jumonji domain-containing","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2C","CMGC protein
 kinase CDK family","Cytochrome P450 2D6","Cytochrome P450 1A1","Adenosine receptor","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,"Voltage-gated ion channels","G protein-coupled receptors","Anti-infective targets","Chromatin modifying enzymes","Cytochrome P450","Ligand-ga
ted ion channels","Potassium channels","Glycoprotein hormone receptors","Viral protein targets","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP1 family","Adenosine recept
ors","CYP3 family","Glycine receptors","Voltage-gated potassium channels","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Neuronal System","Cardiac conduction","Infectious disease","Cell Cycle Checkpoints","Biol
ogical oxidations",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Phase 3 - rapid repolarisation","Leishmania infection",
"SARS-CoV Infections","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Generic Transcription Pathway","Biosynthesis of specialized proresolving
 mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","SARS-CoV-2 Infection","p53-Dependent G1/S DNA damage checkpoint","Cytoch
rome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derive
d SPMs","Anti-inflammatory response favouring Leishmania parasite infection","SARS-CoV-2 Genome Replication and Transcription","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Mitotic Anaphase","SA
RS-CoV-1 Genome Replication and Transcription","Nucleotide-like (purinergic) receptors","Regulation of MECP2 expression and activity","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cyt
okines production","Replication of the SARS-CoV-2 genome","Stabilization of p53","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist","hemoglobin antagonist"}

> <synonyms>
{RESTW12,"Mefloquine hydrochloride",51773-92-3,51773923,"51773-92-3 (HCl)","51773923 (HCl)","Mephaquin; Racemic mefloquine; Ro 21-5998; WR 142490","Mephaquin; Racemic mefloquine; Ro 215998; WR 142490"
,"Ro 21-5998/001","Ro 215998/001",TCMDC-124288,TCMDC124288,SR-05000001820,SR05000001820,Prestwick_538,Prestwick538,Prestwick-538,"Prestwick 538",Mefloquinehydrochloride,SCHEMBL41095,MLS002154206,CHEMB
L535650,HMS1568I14,1503070,Prestw-126,MEFLOQUINE}

> <pdid>
PD010082

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{44326656,441362,57516060}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20582

> <plate>
PLATE 013

> <well>
K6

> <supplier_cmpd_name>
Thioctic acid

> <ctcr_id>
16178

> <supplier_cmpd_id>
T0200

> <smiles>
OC(=O)CCCCC1CCSS1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Thioctic acid","(±)-±-Lipoic acid","DL-±-Lipoic acid",HY-N0492,"±-Lipoic Acid","±-Lipoic Acid"}

> <pdid>
PD000794

> <targets>
{Apoptosis,Endogenous Metabolite,HIV,Mitochondrial Metabolism,NF-ºB}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    8.4073   -6.3493    0.0000 C   0  0
    6.9156   -6.1920    0.0000 O   0  0
    6.3048   -4.8210    0.0000 C   0  0
    7.1866   -3.6076    0.0000 O   0  0
    4.8123   -4.6635    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9324   -5.8795    0.0000 C   0  0
    2.4401   -5.7256    0.0000 C   0  0
    1.5607   -6.9407    0.0000 C   0  0
    2.1734   -8.3099    0.0000 C   0  0
    3.6655   -8.4639    0.0000 C   0  0
    4.5449   -7.2488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20583

> <plate>
PLATE 013

> <well>
K7

> <supplier_cmpd_name>
Vulpinic Acid

> <ctcr_id>
2296

> <supplier_cmpd_id>
T3982

> <smiles>
COC(=O)C(=C/1OC(=O)C(=C1O)c2ccccc2)/c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vulpinic acid","(E)-vulpinic acid","(E)vulpinic acid",UNII-13N7RF6M84,UNII13N7RF6M84,13N7RF6M84,"BRN 1437166",521-52-8,521528,"NSC 5897","EINECS 208-314-1","EINECS 2083141",Vulpinsaure,"Methyl 2-(3,
5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate","Methyl 2(3,5dioxo4phenyl2furylidene)2phenylacetate",ZINC16892484,CCG-214570,CCG214570,Q411293,"Methyl (2Z)-(3-hy","Methyl (2Z)(3hy",T3982,300146,"Vulpi
nic Acid","VULPINIC ACID"}

> <pdid>
PD002026

> <targets>
{}

> <classes>
{"plant growth inhibitor",antiinflammatory,antibacterial}

> <pubchem_cids>
{54699186}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    5.1924   -7.5070    0.0000 O   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    7.7906   -3.0071    0.0000 O   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 O   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 19  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20584

> <plate>
PLATE 013

> <well>
K8

> <supplier_cmpd_name>
Probimane

> <ctcr_id>
13157

> <supplier_cmpd_id>
T3485

> <smiles>
CC(CN1CC(=O)N(C(=O)C1)CN1CCOCC1)N1CC(=O)N(C(=O)C1)CN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Probimane,AT-2153,AT2153,108093-90-9,108093909,MST-02,MST02,95604-83-4,95604834,"4,4'-(propane-1,2-diyl)bis(1-(morpholinomethyl)piperazine-2,6-dione)","4,4'(propane1,2diyl)bis(1(morpholinomethyl)pipe
razine2,6dione)","AT 2153","dl-1,2-Bis(4-morpholinomethyl-3,5-dioxopiperazin-1-yl)propane","dl1,2Bis(4morpholinomethyl3,5dioxopiperazin1yl)propane",(+-)-4,(+)4,4'-Propylidenebis(1-(morpholinomethyl)-2
,4'Propylidenebis(1(morpholinomethyl)2,6-p,6p,T3485}

> <pdid>
PD065308

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{125610}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0  2  0  0  0
   -5.1985   -2.9950    0.0000 O   0  0
   -6.5001   -3.7405    0.0000 C   0  0  1  0  0  0
   -6.5053   -5.2405    0.0000 C   0  0  2  0  0  0
   -5.2089   -5.9949    0.0000 C   0  0  2  0  0  0
   -3.9072   -5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108   -6.0039    0.0000 O   0  0
   -5.2140   -7.4949    0.0000 O   0  0
   -7.8069   -5.9860    0.0000 O   0  0
   -7.7957   -2.9829    0.0000 C   0  0
   -7.7884   -1.4829    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 16 21  1  6
 15 22  1  1
 22 23  1  0
  8 24  1  0
  7 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20585

> <plate>
PLATE 013

> <well>
K9

> <supplier_cmpd_name>
Fraxin

> <ctcr_id>
13158

> <supplier_cmpd_id>
T3783

> <smiles>
c1(=O)ccc2cc(c(c(c2o1)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)O)OC

> <pd_targets>
{CA9,CA7,CA13,CA1,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL22117332,ZINC4097981,AKOS015897175,C09266,T3783,Fraxin}

> <pdid>
PD065246

> <targets>
{mURAT1 or mGLUT9,Phosphodiesterase (PDE)}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281418}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.7996    1.4882    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  3
 16  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20586

> <plate>
PLATE 013

> <well>
K10

> <supplier_cmpd_name>
Bucetin

> <ctcr_id>
10920

> <supplier_cmpd_id>
T0442

> <smiles>
CCOC1=CC=C(NC(=O)CC(C)O)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{Bucetin,1083-57-4,1083574,3-Hydroxy-p-butyrophenetidine,3Hydroxypbutyrophenetidine,Betadid,3-Hydroxy-p-butyrophenetidide,3Hydroxypbutyrophenetidide,N-(4-Ethoxyphenyl)-3-hydroxybutanamide,N(4Ethoxyphe
nyl)3hydroxybutanamide,"Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-","Butanamide, N(4ethoxyphenyl)3hydroxy",Bucetinum,4'-Ethoxy-3-hydroxybutyranilide,4'Ethoxy3hydroxybutyranilide,3-Hydroxy-4-butyrophene
tidide,3Hydroxy4butyrophenetidide,p-BUT,pBUT,T0442}

> <pdid>
PD000284

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14130}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  2  0  0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0  1  0  0  0
    5.1827    6.0130    0.0000 O   0  0
    2.5847    6.0040    0.0000 C   0  0  2  0  0  0
    2.5795    7.5040    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0  1  0  0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    1.2934    3.7495    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  6  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20587

> <plate>
PLATE 013

> <well>
K11

> <supplier_cmpd_name>
Scopolin

> <ctcr_id>
13159

> <supplier_cmpd_id>
T3888

> <smiles>
COc1c(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)cc2oc(=O)ccc2c1

> <pd_targets>
{CA7,CA9,CA1,CA12,CA13}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scopolin,531-44-2,531442,Scopoloside,Murrayin,"Scopoletin 7-glucoside","Scopoletin 7glucoside",UNII-1Y49270PY8,UNII1Y49270PY8,7beta-D-Glucopyranosyloxy-6-methoxycumarin,7betaDGlucopyranosyloxy6methox
ycumarin,CHEMBL225024,CHEBI:16065,1Y49270PY8,"6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside","6methoxy2oxo2Hchromen7yl betaDglucopyranoside","scopoletin glucoside",Scopol,T3888}

> <pdid>
PD065163

> <targets>
{Others,Sirtuin}

> <classes>
{Others,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{439514}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20588

> <plate>
PLATE 013

> <well>
K12

> <supplier_cmpd_name>
1,3-Diaminopropane

> <ctcr_id>
13160

> <supplier_cmpd_id>
T4782

> <smiles>
NCCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3diaminopropane","1,3-Propanediamine","1,3Propanediamine","Propane-1,3-diamine","Propane1,3diamine",Trimethylenediamine,109-76-2,109762,"1,3-Propylenediamine","1,3Propylenediamine","alpha,omega-Pr
opanediamine","alpha,omegaPropanediamine",UNII-CB3ISL56KG,UNIICB3ISL56KG,MFCD00008228,"BRN 0605277",AI3-25358,AI325358,CB3ISL56KG,H2N(CH2)3NH2,CHEBI:15725,1,3-Propane-diamin,3Propanediamin,T4782,"1,3-
Diaminopropane"}

> <pdid>
PD007650

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{428}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    6.4933   -3.7539    0.0000 N   0  0
    5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20589

> <plate>
PLATE 013

> <well>
K13

> <supplier_cmpd_name>
Metyrapone

> <ctcr_id>
5078

> <supplier_cmpd_id>
T0293

> <smiles>
CC(C)(c1cccnc1)C(=O)c2cccnc2

> <pd_targets>
{CYP11B1,CYP3A4,CYP11B2,LMNA,CYP1A2,CAMC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 11","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 CAM family","Cytochrome P450 family 11B","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 11B1","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytoch
rome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Endogenous sterols","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Biosynthesis
 of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP11B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{54-36-4,54364,"2-Methyl-1,2-di-3-pyridyl-1-propanone","2Methyl1,2di3pyridyl1propanone",Metopirone,Methopyrapone,Metopiron,Methapyrapone,Methopirapone,Methopyrinine,Methopyrone,Metyrapon,Methbipyranon
e,Metopyrone,Mepyrapone,Metroprione,Metapirone,Metapyron,Metirapona,Met,T0293,SAM002297829,Prestw-904,Metyrapone,CPD000059134}

> <pdid>
PD000227

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 48 48  0  0  0  0            999 V2000
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  5
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  5
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0369   -5.5810    0.0000 C   0  0
   -1.2873   -5.8517    0.0000 C   0  0
   -2.7866   -5.8035    0.0000 O   0  0
   -0.8157   -6.7334    0.0000 O   0  5
   -3.5662   -4.0072    0.0000 C   0  0
   -5.0308   -3.6795    0.0000 C   0  0
   -6.0470   -4.7828    0.0000 O   0  0
   -5.3293   -2.7251    0.0000 O   0  5
   -4.5559   -1.0150    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7896    1.3726    0.0000 C   0  0
   -5.7633   -1.8998    0.0000 C   0  0
   -7.1371   -1.2954    0.0000 C   0  0
   -8.3479   -2.1822    0.0000 C   0  0
   -9.7209   -1.5781    0.0000 O   0  0
   -8.1851   -3.6733    0.0000 O   0  5
   -0.7554    4.4143    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6849    5.6245    0.0000 C   0  0
    1.0780    6.9962    0.0000 C   0  0
   -1.6383    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7429   -0.5392    0.0000 C   0  0
    6.9094    0.4038    0.0000 C   0  0
    5.1959    2.3547    0.0000 C   0  0
   16.9101   -0.0896    0.0000 Cu  0  2
   14.4101   -0.0896    0.0000 Na  0  3
   11.9101   -0.0896    0.0000 Na  0  3
    9.4101   -0.0896    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  1  1  0
 15 17  1  0
 17 18  2  0
 18  1  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  1  0
 27 28  1  0
 28 11  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  9 35  2  0
 35 36  1  0
 36  7  2  0
 36 37  1  0
 37 38  2  0
 35 39  1  0
  5 40  1  0
 40 41  2  3
 41  3  1  0
 41 42  1  0
 42 43  1  0
 40 44  1  0
M  CHG  8   8  -1  16  -1  22  -1  26  -1  34  -1  45   2  46   1  47   1
M  CHG  1  48   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20590

> <plate>
PLATE 013

> <well>
K14

> <supplier_cmpd_name>
Chlorophyllin

> <ctcr_id>
11565

> <supplier_cmpd_id>
T1254

> <smiles>
c\1/2=C\C3=N/C(=C\c4[n-]c(/C=C/5\N=C(/C(=c(\[n-]1)/c(c2C)C(=O)[O-])/CC(=O)[O-])C(C5C)CCC(=O)[O-])c(c4C=C)C)/C(=C3CC)C.[Cu+2].[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Magnesium Chlorophyllin","Chlorophyllina (7CI)",15611-43-5,15611435,T1254,Chlorophyllin}

> <pdid>

> <targets>
{mutagens}

> <classes>
{Others}

> <pubchem_cids>
{108006}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 57 59  0  0  1  0            999 V2000
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    7.7751  -15.0212    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0  1  0  0  0
   14.2620  -23.2883    0.0000 C   0  0  1  0  0  0
   15.5610  -24.0383    0.0000 C   0  0  1  0  0  0
   16.8600  -23.2883    0.0000 C   0  0  1  0  0  0
   16.8601  -21.7883    0.0000 C   0  0  2  0  0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1614  -21.0406    0.0000 C   0  0
   19.4601  -21.7929    0.0000 O   0  0
   20.7614  -21.0452    0.0000 C   0  0  1  0  0  0
   22.0604  -21.7952    0.0000 C   0  0  1  0  0  0
   23.3595  -21.0453    0.0000 C   0  0  2  0  0  0
   23.3596  -19.5453    0.0000 C   0  0  1  0  0  0
   22.0606  -18.7952    0.0000 C   0  0  2  0  0  0
   20.7615  -19.5451    0.0000 O   0  0
   22.0637  -17.2944    0.0000 C   0  0
   23.3639  -16.5463    0.0000 O   0  0
   24.6587  -18.7953    0.0000 O   0  0
   24.6585  -21.7953    0.0000 O   0  0
   22.0604  -23.2952    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
 16 31  1  0
 12 32  1  0
  7 33  1  0
  3 34  1  0
  1 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  6
 50 51  1  0
 47 52  1  1
 46 53  1  6
 45 54  1  1
 39 55  1  1
 38 56  1  1
 37 57  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20591

> <plate>
PLATE 013

> <well>
K15

> <supplier_cmpd_name>
Crocin II

> <ctcr_id>
13161

> <supplier_cmpd_id>
T3779

> <smiles>
C(=O)(/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)\C)/C)/C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Crocin II"}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   -2.6143   -7.5060    0.0000 C   0  0
   -3.9155   -8.2523    0.0000 C   0  0
   -5.2124   -7.4986    0.0000 C   0  0
   -6.5136   -8.2449    0.0000 O   0  0
   -5.2081   -5.9986    0.0000 C   0  0
   -3.9070   -5.2523    0.0000 C   0  0
   -2.6101   -6.0060    0.0000 O   0  0
   -3.9027   -3.7523    0.0000 C   0  0
   -5.1996   -2.9986    0.0000 C   0  0
   -6.5008   -3.7449    0.0000 C   0  0
   -6.5050   -5.2449    0.0000 C   0  0
   -7.8062   -5.9912    0.0000 O   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0  1  0  0  0
   -7.7988   -1.4910    0.0000 C   0  0  2  0  0  0
   -7.8040   -2.9909    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0  1  0  0  0
  -10.3969   -1.4820    0.0000 O   0  0
   -9.0900    0.7635    0.0000 C   0  0  2  0  0  0
  -10.3865    1.5180    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0  2  0  0  0
   -6.4920    0.7546    0.0000 O   0  0
   -7.7863    3.0099    0.0000 C   0  0
   -9.0838    3.7625    0.0000 O   0  0
   -2.6023   -3.0029    0.0000 C   0  0
   -2.6002   -1.5021    0.0000 C   0  0
   -1.2999   -0.7527    0.0000 C   0  0
   -1.2977    0.7473    0.0000 C   0  0
   -0.0017   -1.5041    0.0000 C   0  0
   -3.9229   -9.7531    0.0000 O   0  0
   -5.2258  -10.4979    0.0000 C   0  0  1  0  0  0
   -5.2354  -11.9979    0.0000 C   0  0  2  0  0  0
   -3.9388  -12.7539    0.0000 O   0  0
   -3.9443  -14.2547    0.0000 C   0  0  1  0  0  0
   -2.6496  -15.0122    0.0000 C   0  0  2  0  0  0
   -1.3463  -14.2697    0.0000 O   0  0
   -2.6581  -16.5122    0.0000 C   0  0  1  0  0  0
   -1.3634  -17.2696    0.0000 O   0  0
   -3.9614  -17.2548    0.0000 C   0  0  2  0  0  0
   -3.9699  -18.7548    0.0000 O   0  0
   -5.2561  -16.4974    0.0000 C   0  0  2  0  0  0
   -5.2476  -14.9974    0.0000 O   0  0
   -6.5586  -17.2431    0.0000 C   0  0
   -6.5650  -18.7431    0.0000 O   0  0
   -6.5391  -12.7397    0.0000 C   0  0  2  0  0  0
   -6.5486  -14.2397    0.0000 O   0  0
   -7.8334  -11.9816    0.0000 C   0  0  1  0  0  0
   -9.1371  -12.7234    0.0000 O   0  0
   -7.8239  -10.4816    0.0000 C   0  0  1  0  0  0
   -6.5202   -9.7398    0.0000 O   0  0
   -9.1182   -9.7234    0.0000 C   0  0
   -1.3168   -8.2600    0.0000 C   0  0
   -1.3186   -9.7601    0.0000 C   0  0
   -0.0205  -10.5117    0.0000 C   0  0
    1.2795   -9.7634    0.0000 C   0  0
    1.2814   -8.2634    0.0000 C   0  0
   -0.0167   -7.5117    0.0000 C   0  0
    2.5799  -10.5127    0.0000 O   0  0
    3.8788   -9.7625    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  1
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
  2 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 34  1  0
 41 43  1  1
 43 44  1  0
 32 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 50 31  1  0
 49 51  1  6
  1 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 58  1  0
 58 59  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20592

> <plate>
PLATE 013

> <well>
K16

> <supplier_cmpd_name>
Epimedin A

> <ctcr_id>
13162

> <supplier_cmpd_id>
T3906

> <smiles>
c1(c(c(=O)c2c(o1)c(c(cc2O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)CC=C(C)C)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O)[C@@H](O)[C@@H](O1)C)c1ccc(cc1)OC

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{SCHEMBL1654865,HY-N0257,HYN0257,s9267,AKOS037514633,ZINC252500450,CCG-270521,CCG270521,CS-3676,CS3676,T3906,"Epimedin A"}

> <pdid>
PD056601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13916051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -1.3092   -9.7517    0.0000 O   0  0
   -2.6105  -10.4978    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  8 25  1  0
  6 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  6
 33 34  1  0
 30 35  1  1
 29 36  1  6
 28 37  1  1
  2 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20593

> <plate>
PLATE 013

> <well>
K17

> <supplier_cmpd_name>
Icariside I

> <ctcr_id>
13163

> <supplier_cmpd_id>
T3808

> <smiles>
CC(=CCc1c(cc(c2c1oc(c(c2=O)O)c1ccc(cc1)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Icariside I",56725-99-6,56725996,Baohuoside-1,Baohuoside1,"ICARISID I","Lcariside I","BRN 0072036",Icariside-I,IcarisideI,"icariside 1","Icariside I;",C27H30O11,"3,5,7-Trihydroxy-4'-methoxy-8'-preny
lflavone-3-O-alpha-L-rhamnopranoxide","3,5,7Trihydroxy4'methoxy8'prenylflavone3OalphaLrhamnopranoxide","4-18-00-03374 (Beilstein Handbook Refe","4180003374 (Beilstein Handbook Refe",T3808}

> <pdid>
PD065215

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5745470}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.5709   -7.4990    0.0000 C   0  0
    2.5790   -5.9990    0.0000 C   0  0  1  0  0  0
    1.2840   -5.2421    0.0000 C   0  0  1  0  0  0
    1.2920   -3.7421    0.0000 C   0  0  2  0  0  0
    2.5950   -2.9991    0.0000 C   0  0  2  0  0  0
    3.8901   -3.7560    0.0000 C   0  0  1  0  0  0
    3.8820   -5.2560    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4901   -3.7638    0.0000 C   0  0  2  0  0  0
    6.4891   -5.2639    0.0000 C   0  0  1  0  0  0
    7.7876   -6.0147    0.0000 C   0  0  1  0  0  0
    7.7866   -7.5147    0.0000 O   0  0
    9.0872   -5.2656    0.0000 C   0  0  1  0  0  0
    9.0882   -3.7656    0.0000 O   0  0
    7.7896   -3.0146    0.0000 C   0  0  1  0  0  0
    7.7937   -1.5138    0.0000 O   0  0
    9.0950   -0.7661    0.0000 C   0  0
    9.1012    0.7339    0.0000 C   0  0
   10.4033    1.4785    0.0000 O   0  0
   11.6993    0.7232    0.0000 C   0  0
   11.6931   -0.7768    0.0000 C   0  0
   10.3909   -1.5215    0.0000 C   0  0
   10.3847   -3.0214    0.0000 O   0  0
   12.9890   -1.5322    0.0000 C   0  0
   14.2911   -0.7876    0.0000 C   0  0
   14.2973    0.7124    0.0000 C   0  0
   13.0014    1.4678    0.0000 C   0  0
   13.0107    2.9686    0.0000 C   0  0
   14.3146    3.7118    0.0000 C   0  0
   14.3239    5.2126    0.0000 C   0  0
   15.6271    5.9553    0.0000 C   0  0
   13.0293    5.9702    0.0000 C   0  0
   15.6017    1.4548    0.0000 O   0  0
   16.8973    0.6972    0.0000 C   0  0  1  0  0  0
   18.2020    1.4372    0.0000 C   0  0  1  0  0  0
   19.4953    0.6774    0.0000 C   0  0  2  0  0  0
   19.4839   -0.8226    0.0000 C   0  0  1  0  0  0
   18.1792   -1.5627    0.0000 C   0  0  2  0  0  0
   16.8859   -0.8029    0.0000 O   0  0
   18.1709   -3.0635    0.0000 C   0  0
   19.4653   -3.8215    0.0000 O   0  0
   20.7773   -1.5824    0.0000 O   0  0
   20.8000    1.4175    0.0000 O   0  0
   18.2135    2.9372    0.0000 O   0  0
   12.9828   -3.0322    0.0000 O   0  0
    7.8046    1.4896    0.0000 C   0  0
    6.5012    0.7471    0.0000 C   0  0
    5.2065    1.5046    0.0000 C   0  0
    5.2151    3.0045    0.0000 C   0  0
    6.5184    3.7471    0.0000 C   0  0
    7.8131    2.9897    0.0000 C   0  0
    3.9212    3.7650    0.0000 O   0  0
    3.9319    5.2650    0.0000 C   0  0
   10.3857   -6.0165    0.0000 C   0  0
    5.1896   -6.0130    0.0000 O   0  0
    2.6031   -1.4991    0.0000 O   0  0
   -0.0030   -2.9851    0.0000 O   0  0
   -0.0191   -5.9851    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 26 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 38 40  1  1
 40 41  1  0
 37 42  1  6
 36 43  1  1
 35 44  1  6
 24 45  1  0
 18 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 52 53  1  0
 13 54  1  1
 10 55  1  1
  5 56  1  1
  4 57  1  1
  3 58  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20594

> <plate>
PLATE 013

> <well>
K18

> <supplier_cmpd_name>
Epimedin C

> <ctcr_id>
11908

> <supplier_cmpd_id>
T3397

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H]([C@@H](O)[C@@H](O[C@H]1Oc1c(oc2c(c1=O)c(cc(c2CC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)c1ccc(cc1)OC)C)O)O)O)O

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Epimedin C","Epmedin C",110642-44-9,110642449,"Baohuoside VI",C39H50O19,Epimedin-C,EpimedinC,"Baohuoside VI;","Epimedin C;",SCHEMBL2230230,DTXSID90149351,HY-N0260,HYN0260,MFCD04039820,s9269,AKOS0329
62020,ZINC169721173,CCG-270510,CCG270510,CS-3678,CS3678,AS-56072,AS56072,X1133,642E449,Q-100062,Q100062,T3397}

> <pdid>
PD056601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5748394}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0  1  0  0  0
    1.3371   -2.2526    0.0000 C   0  0
    0.0434   -4.5274    0.0000 C   0  0
   -0.8477   -4.0736    0.0000 O   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  2  0  0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9155   -8.2449    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    2.6229  -10.4985    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0
    3.9283  -12.7449    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    1.3345  -14.2522    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  2  0  0  0
    0.0291  -12.0059    0.0000 C   0  0  1  0  0  0
    0.0248  -10.5059    0.0000 C   0  0
    1.3217   -9.7522    0.0000 C   0  0  1  0  0  0
    0.4543   -9.2547    0.0000 C   0  0
   -1.2678  -12.7596    0.0000 O   0  0
    2.8090  -13.0087    0.0000 C   0  0
    3.1543  -13.9471    0.0000 O   0  0
    5.2113  -13.4608    0.0000 C   0  0
    3.9016  -15.7445    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5923    1.5001    0.0000 O   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0  1  0  0  0
    6.4865    5.2630    0.0000 C   0  0  1  0  0  0
    7.7856    6.0130    0.0000 C   0  0  2  0  0  0
    9.0846    5.2630    0.0000 C   0  0  1  0  0  0
    9.0846    3.7630    0.0000 C   0  0  2  0  0  0
    7.7856    3.0130    0.0000 O   0  0
   10.3859    3.0153    0.0000 C   0  0
   11.6839    3.7671    0.0000 O   0  0
   10.3837    6.0130    0.0000 O   0  0
    7.7856    7.5130    0.0000 O   0  0
    5.1875    6.0130    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 13 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  1
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 20  1  0
 33 24  1  0
 33 34  1  6
 31 35  1  6
 30 36  1  1
 36 37  1  0
 27 38  1  0
 27 39  1  0
 20 40  1  1
 12 41  1  1
  5 42  1  6
  4 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
  3 55  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20595

> <plate>
PLATE 013

> <well>
K19

> <supplier_cmpd_name>
Saikosaponin B2

> <ctcr_id>
13164

> <supplier_cmpd_id>
T3810

> <smiles>
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2C=CC2=C3CC(CC[C@@]3([C@@H](C[C@@]12C)O)CO)(C)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AIKOSAPONIN B","Saikosaponin B2",58316-41-9,58316419,SaikosaponinB2,Q63395661,SCHEMBL7523565,CHEMBL3792981,HY-N0248,HYN0248,s9303,ZINC85643336,AKOS037514824,CCG-270463,CCG270463,P556,CS-0008279,CS00
08279,316S419,Q-100669,Q100669}

> <pdid>
PD065011

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21637642}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2541    0.0000 O   0  0
   18.2070   12.0041    0.0000 C   0  0
   18.2084   13.5049    0.0000 C   0  0
   16.9099   14.2558    0.0000 O   0  0
   19.5084   14.2549    0.0000 C   0  0
   19.5098   15.7549    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20596

> <plate>
PLATE 013

> <well>
K20

> <supplier_cmpd_name>
1-Oleoyl-rac-glycerol

> <ctcr_id>
13165

> <supplier_cmpd_id>
T4943

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO

> <pd_targets>
{GPR119,DGKA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins",Hemostasis,"Peptide hormone metabolism","Platelet activation","signaling and aggregation","Incretin synthesis",secretion,"and inactivation","Effects of PIP2 hydrolysis",Synth
esis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OLEOYLRACGLYCERO,"Arlacel 129",Monoolein,"2,3-Dihydroxypropyl oleate","2,3Dihydroxypropyl oleate","Glyceryl monooleate",1-Monoolein,1Monoolein,111-03-5,111035,1-Oleoyl-rac-glycerol,1Oleoylracglycerol
,1-Oleoylglycerol,1Oleoylglycerol,"Glycerin 1-monooleate","Glycerin 1monooleate","Glyceryl oleate","Glycerol 1-monooleate","Glycerol 1monooleate","1-Glyceryl oleate","1Glyceryl oleate",1-Monooleoyl,1M
onooleoyl,T4943}

> <pdid>
PD046619

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5283468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20597

> <plate>
PLATE 013

> <well>
K21

> <supplier_cmpd_name>
6-Aminocaproic acid

> <ctcr_id>
11061

> <supplier_cmpd_id>
T0881

> <smiles>
NCCCCCC(=O)O

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"AMINOCAPROIC ACI","6-aminohexanoic acid","6aminohexanoic acid","6-Aminocaproic acid","6Aminocaproic acid","aminocaproic acid",60-32-2,60322,amicar,"Hexanoic acid, 6-amino-","Hexanoic acid, 6amino",E
ACA,Epsikapron,Capramol,Caprocid,Epsamon,"EPSILON-AMINOCAPROIC ACID","EPSILONAMINOCAPROIC ACID",Acepramin,Caprolisin,Epsicapron,Hemocaprol,Respramin,Amik,T0881}

> <pdid>
PD002819

> <targets>
{Plasminogen}

> <classes>
{Others}

> <pubchem_cids>
{564}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  3 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20598

> <plate>
PLATE 013

> <well>
K22

> <supplier_cmpd_name>
Tetramethylpyrazine

> <ctcr_id>
13166

> <supplier_cmpd_id>
T2722

> <smiles>
Cc1c(nc(c(n1)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2,3,5,6-Tetramethylpyrazine","2,3,5,6Tetramethylpyrazine",TETRAMETHYLPYRAZINE,1124-11-4,1124114,Ligustrazine,"Pyrazine, tetramethyl-","Pyrazine, tetramethyl","Bs factor",Tetramethylpyrazin,Tetrapyra
zine,Chuanxiongzine,Liqustrazine,Ligustizine,"2,3,5,6-Tetramethyl pyrazine","2,3,5,6Tetramethyl pyrazine",TMPZ,chuanxingzine,F,T2722,Tetramethylpyrazine}

> <pdid>
PD056176

> <targets>
{Others,Apoptosis}

> <classes>
{Immunology/Inflammation,Apoptosis}

> <pubchem_cids>
{14296}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20599

> <plate>
PLATE 013

> <well>
L3

> <supplier_cmpd_name>
10-Hydroxy-2-decenoic acid

> <ctcr_id>
13167

> <supplier_cmpd_id>
T3250

> <smiles>
C(CCC/C=C/C(=O)O)CCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"0HYDROXY2DECENOIC ACI","10-Hydroxy-2-decenoic acid","10Hydroxy2decenoic acid",14113-05-4,14113054,"Royal jelly acid","10-hydroxydec-2-enoic acid","10hydroxydec2enoic acid","Queen Bee Acid","(E)-10-H
ydroxy-2-decenoic acid","(E)10Hydroxy2decenoic acid",765-01-5,765015,"(E)-10-hydroxydec-2-enoic acid","(E)10hydroxydec2enoic acid","10-Hydroxydecenoic acid","10Hydroxydecenoic acid","2-Decenoic acid",
"2Decenoic acid",10,T3250}

> <pdid>
PD019814

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5312738}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 S   0  0
   10.3999    0.0000    0.0000 P   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6988   -0.7502    0.0000 O   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20600

> <plate>
PLATE 013

> <well>
L4

> <supplier_cmpd_name>
Amifostine

> <ctcr_id>
6193

> <supplier_cmpd_id>
T3289

> <smiles>
NCCCNCCS[P](O)(O)=O

> <pd_targets>
{CHRM1,DRD3,ALPG}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphatase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins","Signaling by GPCR","Post-translational protein modification","GPCR ligand binding","Post-translational modification: synthesis of GPI-anchored proteins
","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Dopamine receptors"}

> <broad_targets>
{ALPPL2,ENPP1}

> <broad_moa>
{"reducing agent"}

> <synonyms>
{DSSTox_GSID_22585,DSSToxGSID22585,DSSTox-GSID-22585,"DSSTox GSID 22585",amifostine,20537-88-6,20537886,Ethiofos,Gammaphos,Ethyol,Sapep,Apaetp,"Aminopropylaminoethyl thiophosphate","WR 2721",NSC-29696
1,NSC296961,YM-08310,YM08310,"2-(3-Aminopropylamino)ethyl thiophosphate","2(3Aminopropylamino)ethyl thiophosphate",AU-95722,AU95722,UNII-ILA426L95O,UNIIILA426L95O,"Amifostine (Hydra",T3289,296961,Pres
tw-1489,"NSC 296961",Amifostine}

> <pdid>
PD001085

> <targets>
{}

> <classes>
{"Radiation-Protective Agents"}

> <pubchem_cids>
{29927142,2141}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20601

> <plate>
PLATE 013

> <well>
L5

> <supplier_cmpd_name>
Aloin

> <ctcr_id>
5536

> <supplier_cmpd_id>
T2742

> <smiles>
OCC1OC(C(O)C(O)C1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <pd_targets>
{EPHX2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{aloin,"Aloin A",Ugandaloin,Cafaloin,Jafaloin,Socaloin,Aloin-B;Isobarbaloin,AloinB;Isobarbaloin,8015-61-0,8015610,Aloinum,NSC227189,NSC407305,20226-90-8,20226908,"Aloin (BAN)",NSC374116,NSC374117,NSC6
31263,"ALOINE A","ALOINE B","10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone","10(1',5'Anhydroglucosyl)aloeemodin9anthrone","Aloin (",S2375,Aloin}

> <pdid>
PD001478

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{313325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
  -10.3884    1.5225    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20602

> <plate>
PLATE 013

> <well>
L6

> <supplier_cmpd_name>
Isobacachalcone

> <ctcr_id>
11495

> <supplier_cmpd_id>
T3861

> <smiles>
CC(=CCc1c(ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets",Phosphatases,"Viral protein targets","Protein tyrosine phosphatases non-receptor type (PTPN)","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","SARS-CoV-1 Infection","Transcriptional Regulati
on by MECP2","SARS-CoV-1 Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isobavachalcone,20784-50-3,20784503,Corylifolinin,Isobacachalcone,4-Hydroxyisocordoin,4Hydroxyisocordoin,UNII-ZWO2SC993A,UNIIZWO2SC993A,"2',4',4-trihydroxy-3'-prenylchalcone","2',4',4trihydroxy3'pren
ylchalcone",ZWO2SC993A,"2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone","2',4,4'Trihydroxy3'(3methyl2butenyl)chalcone",CHEBI:28106,54676-49-2,54676492,4-Hydroxyisocordoim,4Hydroxyisocordoim,T3861}

> <pdid>
PD039486

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5281255}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -0.0128   -6.0039    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20603

> <plate>
PLATE 013

> <well>
L7

> <supplier_cmpd_name>
Sweroside

> <ctcr_id>
13168

> <supplier_cmpd_id>
T6S2252

> <smiles>
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LS-14516,LS14516,T6S2252,Sweroside}

> <pdid>
PD086976

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{581257}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 15  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    1.4996    0.0000 N   0  0
   11.5999    1.1250    0.0000 C   0  0
   10.2999    0.3750    0.0000 C   0  0
    9.0000    1.1250    0.0000 C   0  0
    7.7007    0.3754    0.0000 O   0  0
    9.0000    2.6250    0.0000 O   0  0
   12.8999    0.3750    0.0000 C   0  0
   14.1992    1.1246    0.0000 O   0  0
   12.8999   -1.1250    0.0000 O   0  0
   19.2999    0.0000    0.0000 C   0  0
   17.9999    0.7500    0.0000 C   0  0
   16.7006    0.0004    0.0000 N   0  0
   20.5999    0.7500    0.0000 C   0  0
   21.8992    1.4996    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  3  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20604

> <plate>
PLATE 013

> <well>
L8

> <supplier_cmpd_name>
3-Aminopropionitrile fumarate

> <ctcr_id>
13169

> <supplier_cmpd_id>
T2769

> <smiles>
C(CN)C#N.C(=C\C(=O)O)/C(=O)O.C(CN)C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMINOPROPIONITRILE FUMARAT","Bis(3-aminopropiononitrile) fumarate","Bis(3aminopropiononitrile) fumarate",2079-89-2,2079892,"3-Aminopropanenitrile hemifumarate","3Aminopropanenitrile hemifumarate","B
APN fumarate","Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)","Propanenitrile, 3amino, (2E)2butenedioate (2:1)","3-Aminopropionitrile, fumarate","3Aminopropionitrile, fumarate",beta-Aminopropion
itrile,betaAminopropionitrile,fumarate,T2769,"3-Aminopropionitrile fumarate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5462653}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -6.3509   -2.2515    0.0000 C   0  0
   -7.3532   -3.3675    0.0000 O   0  0
   -6.8166   -0.8257    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.2803   -3.3568    0.0000 O   0  0
    2.1620   -2.1433    0.0000 C   0  0
    3.6609   -2.1986    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  2  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  1  0  0  0
   -5.1828    6.0130    0.0000 O   0  0
   -2.5847    6.0040    0.0000 C   0  0  2  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  1
 16 17  1  0
 17  8  1  0
 17 12  1  1
 15 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 19  1  0
 26 28  1  1
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20605

> <plate>
PLATE 013

> <well>
L9

> <supplier_cmpd_name>
Asperuloside

> <ctcr_id>
13170

> <supplier_cmpd_id>
T3847

> <smiles>
C(=O)(C)OCC1=C[C@@H]2OC(=O)C3=CO[C@H]([C@H]1[C@H]23)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Asperuloside,14259-45-1,14259451,UNII-V3CFI02X39,UNIIV3CFI02X39,MLS002472968,CHEBI:2881,V3CFI02X39,AC1L376M,AC1Q608R,"EINECS 238-137-5","EINECS 2381375","NSC 31760",CHEMBL461910,HMS2206P12,HY-N1382,H
YN1382,ZINC4098332,AKOS037514973,MCULE-6710370093,MCULE6710370093,NCGC00380739-01,NCGC0038073901,SMR001397075,CS-0016802,CS0016802,C0,T3847}

> <pdid>
PD065196

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{84298}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935   -3.7495    0.0000 O   0  0
    0.0125   -5.9981    0.0000 C   0  0
    0.0156   -7.4981    0.0000 O   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -5.1828   -6.0130    0.0000 O   0  0
   -5.1932   -3.0131    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20606

> <plate>
PLATE 013

> <well>
L10

> <supplier_cmpd_name>
Orcinol glucoside

> <ctcr_id>
13171

> <supplier_cmpd_id>
T2771

> <smiles>
Cc1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orcinol glucoside",21082-33-7,21082337,Sakakin,SCHEMBL2997824,CHEMBL2425246,orcinol-O-beta-d-glucopyranoside,orcinolObetadglucopyranoside,HY-N0008,HYN0008,MFCD06794970,ZINC31158791,AKOS037514763,"Sa
kakin, >=95 (LC/MS-ELSD)","Sakakin, >=95 (LC/MSELSD)",MCULE-8759016870,MCULE8759016870,NCGC00384645-01,NCGC0038464501,CS-0007089,CS0007089,N2261,beta-,beta,T2771}

> <pdid>
PD056384

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12315192}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  3
 27 17  1  0
 24 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 19 35  1  0
 13 36  1  0
 12 37  1  0
 11 38  1  0
  5 39  1  0
  4 40  1  0
  3 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20607

> <plate>
PLATE 013

> <well>
L11

> <supplier_cmpd_name>
Narirutin

> <ctcr_id>
13172

> <supplier_cmpd_id>
T4S2164

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Naringenin-7-O-rutinoside,Naringenin7Orutinoside,"Naringenin 7-rutinoside","Naringenin 7rutinoside",CHEMBL3185240,CCG-208408,CCG208408,NCGC00163600-01,NCGC0016360001,AK554011,DB-042637,DB042637,FT-06
30414,FT0630414,T4S2164,Narirutin}

> <pdid>
PD085508

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{85704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -1.1758   -4.3318    0.0000 C   0  0
    0.1219   -3.5795    0.0000 C   0  0
    1.4220   -4.3277    0.0000 C   0  0
    0.1200   -2.1100    0.0000 C   0  0
    1.7700   -0.7800    0.0000 C   0  0
    1.2700    0.6300    0.0000 C   0  0
    2.4200    1.4800    0.0000 C   0  0
    2.0200    2.9000    0.0000 C   0  0
    0.1200    2.9000    0.0000 C   0  0
    0.1200    1.4800    0.0000 C   0  0
   -1.0100    0.6300    0.0000 C   0  0
   -1.4900   -0.7400    0.0000 C   0  0
   -0.3800   -0.1600    0.0000 O   0  0
    0.5900   -0.7400    0.0000 C   0  0
   -0.5639   -1.6984    0.0000 O   0  0
   -2.1600    1.4800    0.0000 N   0  0
   -1.8400    2.9000    0.0000 C   0  0
   -3.4177    0.6625    0.0000 C   0  0
    1.3814    2.2917    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  2  0
 11 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  1  0
 10 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20608

> <plate>
PLATE 013

> <well>
L12

> <supplier_cmpd_name>
Dendrobine

> <ctcr_id>
13173

> <supplier_cmpd_id>
T5S1708

> <smiles>
CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dendrobine,Dendroban-12-one,Dendroban12one,2115-91-5,2115915,"NSC 607862",T5S1708}

> <pdid>
PD087582

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{566057}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20609

> <plate>
PLATE 013

> <well>
L13

> <supplier_cmpd_name>
Caproic  acid

> <ctcr_id>
13174

> <supplier_cmpd_id>
T3944

> <smiles>
CCCCCC(O)=O

> <pd_targets>
{AKR1B1,SLC22A20,SLC22A6}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Orphan or poorly characterized SLC22 family members","Orga
nic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine comp
ounds","Metabolism of steroid hormones","Organic cation/anion/zwitterion transport","Pregnenolone biosynthesis","Organic anion transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HEXANOIC ACID","Caproic acid",142-62-1,142621,"n-Hexanoic acid","nHexanoic acid","Capronic acid","n-Caproic acid","nCaproic acid","Butylacetic acid","Hexoic acid","Pentylformic acid","n-Hexylic acid
","nHexylic acid","n-Hexoic acid","nHexoic acid","1-Hexanoic acid","1Hexanoic acid","Pentiformic acid","1-Pentanecarboxylic acid","1Pentanecarboxylic acid",T3944,"Caproic  acid"}

> <pdid>
PD156167

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8892}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 S   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3541    1.3070    0.0000 S   0  0
   -8.1026    2.6079    0.0000 C   0  0
   -8.8507    3.9080    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20610

> <plate>
PLATE 013

> <well>
L14

> <supplier_cmpd_name>
Benthiazole

> <ctcr_id>
13175

> <supplier_cmpd_id>
T3573

> <smiles>
c1ccc2c(c1)nc(s2)SCSC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{21564-17-0,21564170,TCMTB,2-(Thiocyanatomethylthio)benzothiazole,2(Thiocyanatomethylthio)benzothiazole,Superdavloxan,Benthiazole,2-(Thiocyanomethylthio)benzothiazole,2(Thiocyanomethylthio)benzothiazo
le,2-((Thiocyanatomethyl)thio)benzo(d)thiazole,2((Thiocyanatomethyl)thio)benzo(d)thiazole,Alentisan,Ichiban,"Sancelant TMB","Delsan 30",Busan,"Busan 15","Busan 71",T3573}

> <pdid>
PD098874

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{30692}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -8.7032   -2.4298    0.0000 C   0  0
   -8.8523    0.2390    0.0000 N   0  0
   -7.8525    1.3572    0.0000 N   0  0
   -8.1609    2.8260    0.0000 C   0  0
   -7.1297    3.9080    0.0000 C   0  0
   -7.5536    5.3469    0.0000 C   0  0
   -9.0116    5.6993    0.0000 C   0  0
  -10.0458    4.6128    0.0000 C   0  0
   -9.6219    3.1739    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20611

> <plate>
PLATE 013

> <well>
L15

> <supplier_cmpd_name>
ML297

> <ctcr_id>
13176

> <supplier_cmpd_id>
T4664

> <smiles>
Fc1ccc(cc1F)NC(=O)Nc3cc(C)nn3c2ccccc2

> <pd_targets>
{KCNJ3,KCNJ6,KCNJ5}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation","GABA B receptor activation","Activation of GABA
B receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{KCNJ3}

> <broad_moa>
{"inward rectifier potassium channel activator"}

> <synonyms>
{ML297,1443246-62-5,1443246625,"ML 297",ML-297,CHEMBL2409106,"N-(3,4-Difluorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea","N(3,4Difluorophenyl)N'(3methyl1phenyl1Hpyrazol5yl)urea","1-(3,4-difluo
rophenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea","1(3,4difluorophenyl)3(3methyl1phenyl1Hpyrazol5yl)urea","1-(3,4-difluorophenyl)-3-(5-methyl-2-phenylpyrazol-3-yl)urea","1(3,4difluorophenyl)3(5meth
yl2phenylpyrazol3yl)urea",ML,T4664}

> <pdid>
PD015871

> <targets>
{GIRK1/2}

> <classes>
{Others}

> <pubchem_cids>
{56642816}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    6.5000    2.2500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20612

> <plate>
PLATE 013

> <well>
L16

> <supplier_cmpd_name>
S-allyl-L-cysteine

> <ctcr_id>
6822

> <supplier_cmpd_id>
T2772

> <smiles>
N[C@H](CSCC=C)C(O)=O

> <pd_targets>
{ALDH1A1,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEOXYALLII,"(S)-3-(Allylthio)-2-aminopropanoic acid","(S)3(Allylthio)2aminopropanoic acid",770742-93-3,770742933,S-ALLYL-D-CYSTEINE,SALLYLDCYSTEINE,L-DEOXYALLIIN,LDEOXYALLIIN,"D-Cysteine, S-2-propeny
l-","DCysteine, S2propenyl",SPECTRUM1505005,SCHEMBL16230008,ZINC1621720,2018AC,ANW-73153,ANW73153,MFCD00210474,AKOS016843493,AM82404,CCG-214732,CCG214732,AS-12178,AS12178,CS-0100203,CS0100203,T2772,15
05005,S-allyl-L-cysteine}

> <pdid>
PD000658

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{10313252,36689185}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20613

> <plate>
PLATE 013

> <well>
L17

> <supplier_cmpd_name>
Glycyrrhetinic acid

> <ctcr_id>
7557

> <supplier_cmpd_id>
T2745

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

> <pd_targets>
{PYGM,HSD11B1,LMNA,FFP,MAPT,CES2,PTPN1,ALD,PTPN11,AKR1B10,CYP3A4,HSD11B2,CES1,PTPN6,PRKCH,SLCO1B3,ALOX5,SLCO1B1,GLO1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Kinase,"Electrochemical transporter",Lyase,"Cysteine p
rotease","Protein Phosphatase","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cysteine protease CA clan","Tyrosine protein phosphatase","Cytochrome P450 family 3A","
AGC protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4","AGC protein kinase PKC family","AGC protein kinase PKC et
a subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases",Phosphatases,"Cytochrome P450",Hydrolases,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Eicosanoid turnover","Protein tyrosine phosphatas
es non-receptor type (PTPN)","CYP3 family","AGC: Containing PKA",PKG,"PKC families","SLCO family of organic anion transporting polypeptides",Lipoxygenases,"Protein kinase C (PKC) family","Eta subfamil
y"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Signal Transduction","Metabolism of carbohydrates","Metabolism of lipids",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","The c
itric acid (TCA) cycle and respiratory electron transport","Glycogen metabolism","Metabolism of steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Sign
aling","GPCR downstream signalling","Pyruvate metabolism and Citric Acid (TCA) cycle","Glycogen breakdown (glycogenolysis)","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activatio
n of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Retinoid metabolism and transport","Biosynthesis of DHA-derived SPMs","Interfe
ron alpha/beta signaling","G alpha (z) signalling events","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","Glucocorticoid biosynthesis","Mitotic Anaphase"
,"Post NMDA receptor activation events","MECP2 regulates neuronal receptors and channels","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Regulation of IFNA signaling","Recycling of bile 
acids and salts","Biosynthesis of DPAn-3 SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","
Biosynthesis of DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{enoxolone,471-53-4,471534,"Glycyrrhetic acid","GLYCYRRHETINIC ACID","Uralenic acid","18-beta-Glycyrrhetinic acid","18betaGlycyrrhetinic acid","18beta-Glycyrrhetinic acid","Rhetinic Acid",Glycyrrhetin
,Biosone,Arthrodont,"alpha-Glycyrrhetinic acid","alphaGlycyrrhetinic acid",3beta-Hydroxy-11-oxoolean-12-en-30-o,3betaHydroxy11oxoolean12en30o,S2296,Enoxolone}

> <pdid>
PD001522

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{10114}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3015    2.2494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 S   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.3712    5.7313    0.0000 C   0  0
   -6.4975    3.7349    0.0000 C   0  0
   -7.7992    4.4798    0.0000 C   0  0
   -6.5151    8.2330    0.0000 O   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -7.8059    6.4763    0.0000 O   0  0
   -9.1150    8.2195    0.0000 C   0  0
  -10.4111    7.4627    0.0000 C   0  0
  -11.7150    8.2059    0.0000 C   0  0
  -13.0103    7.4496    0.0000 O   0  0
  -11.7228    9.7059    0.0000 O   0  0
   -3.9200    9.7451    0.0000 C   0  0
   -2.6240   10.5004    0.0000 C   0  0
   -5.2218   10.4902    0.0000 C   0  0
   -3.9259   11.2451    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 23 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20614

> <plate>
PLATE 013

> <well>
L18

> <supplier_cmpd_name>
Succinobucol

> <ctcr_id>
11831

> <supplier_cmpd_id>
T4287

> <smiles>
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C

> <pd_targets>
{VCAM1}

> <pathway_gtopdb>
{Adhesion}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
{VCAM1}

> <broad_moa>
{antioxidant}

> <synonyms>
{Succinobucol,216167-82-7,216167827,AGI-1067,AGI1067,CHEMBL83626,UNII-J1J54V24R4,UNIIJ1J54V24R4,"AGI-1067;Probucol monosuccinate","AGI1067;Probucol monosuccinate",J1J54V24R4,"AGI 1067",AGZ-1067,AGZ106
7,"Probucol monosuccinae","Succinobucol (USAN)","SuccinobucolAGI 1067)","Succinobucol (USAN:INN)",SCHEMBL347492,AGI10,T4287}

> <pdid>
PD008614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{216325}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20615

> <plate>
PLATE 013

> <well>
L19

> <supplier_cmpd_name>
Chlorindanol

> <ctcr_id>
13177

> <supplier_cmpd_id>
T1253

> <smiles>
Oc1c2CCCc2c(Cl)cc1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{145-94-8,145948,7-Chloro-4-indanol,7Chloro4indanol,"7-Chloro-2,3-dihydro-1H-inden-4-ol","7Chloro2,3dihydro1Hinden4ol",Clorindanol,Lanesta,"1H-Inden-4-ol, 7-chloro-2,3-dihydro-","1HInden4ol, 7chloro2,
3dihydro","4-Indanol, 7-chloro-","4Indanol, 7chloro",UNII-7902N03BH0,UNII7902N03BH0,NSC-158565,NSC158565,"1H-Inden-4-ol, 2,3-dihydro-7-chloro- (9CI)","1HInden4ol, 2,3dihydro7chloro (9CI)",7902N03BH0,T
1253,Chlorindanol}

> <pdid>
PD000872

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000   -0.3754    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.8993    0.7496    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20616

> <plate>
PLATE 013

> <well>
L20

> <supplier_cmpd_name>
1-Methylguanidine hydrochloride

> <ctcr_id>
13178

> <supplier_cmpd_id>
T4904

> <smiles>
Cl.CNC(N)=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{177081,"1-Methylguanidine hydrochloride","1Methylguanidine hydrochloride",21770-81-0,21770810,"Methylguanidine hydrochloride",22661-87-6,22661876,"Methylguanidine HCl","N-Methylguanidine hydrochlorid
e","NMethylguanidine hydrochloride","Guanidine, methyl-, hydrochloride","Guanidine, methyl, hydrochloride","1-Methylguanidine HCl","1Methylguanidine HCl","1-Methylguanidine hydrochloride(1:x)","1Methy
lguanidine hydrochloride(1:x)",T4904}

> <pdid>
PD098873

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{146724}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    1.6137   -3.9759    0.0000 S   0  0
    1.9143   -5.4464    0.0000 C   0  0
    0.7917   -6.4425    0.0000 C   0  0
    1.0920   -7.9122    0.0000 O   0  0
   -0.6313   -5.9683    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 N   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 13 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20617

> <plate>
PLATE 013

> <well>
L21

> <supplier_cmpd_name>
GJ103

> <ctcr_id>
13179

> <supplier_cmpd_id>
T3448

> <smiles>
c1(n(c(nn1)SCC(=O)O)c1cc(ccc1)OC)c1ncccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GJ103,1459687-89-8,1459687898,"GJ-103 free acid","GJ103 free acid","1459687-89-8 (free acid)","1459687898 (free acid)",GJ-103,SCHEMBL15266818,BCP20051,"GJ-103;GJ 103","GJ103;GJ 103",T3448}

> <pdid>
PD065351

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71748051}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 12  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 P   0  0
    9.0992    0.7496    0.0000 O   0  0
    9.0989   -0.7502    0.0000 O   0  5
    7.7999   -1.5000    0.0000 O   0  5
   14.0999    0.3750    0.0000 Na  0  3
   11.5999    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  CHG  4  12  -1  13  -1  14   1  15   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20618

> <plate>
PLATE 013

> <well>
L22

> <supplier_cmpd_name>
Creatine phosphate disodium salt

> <ctcr_id>
13180

> <supplier_cmpd_id>
T3262

> <smiles>
CN(CC(=O)O)C(=N)NP(=O)([O-])[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phosphocreatine sodium",922-32-7,922327,"Disodium phosphocreatine","phosphocreatine disodium salt","Creatine phosphate disodium salt",6190-45-0,6190450,"L-Glutamine AKG","LGlutamine AKG","Creatine p
hosphate disodium salt hydrate","Creatine Phosphate Sodium",SCH,T3262}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71588}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    7.8233   -7.9088    0.0000 C   0  0
    6.3978   -8.3758    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.9707   -8.3673    0.0000 O   0  0
    4.4293   -9.7947    0.0000 C   0  0
    3.6748  -11.0911    0.0000 C   0  0
    4.4203  -12.3927    0.0000 C   0  0
    5.9203  -12.3979    0.0000 C   0  0
    6.6748  -11.1015    0.0000 C   0  0
    5.9293   -9.7999    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20619

> <plate>
PLATE 013

> <well>
M3

> <supplier_cmpd_name>
AFN-1252

> <ctcr_id>
13181

> <supplier_cmpd_id>
T4105

> <smiles>
Cc1c(oc2ccccc12)CN(C)C(=O)/C=C/c1cc2c(NC(=O)CC2)nc1

> <pd_targets>
{FABI}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{FN125,AFN-1252,AFN1252,620175-39-5,620175395,API-1252,API1252,"Debio 1452",UNII-T3O718IKKM,UNIIT3O718IKKM,"API 1252",T3O718IKKM,DEBIO1452,DEBIO-1452,CHEMBL1652621,AFN-12520000,AFN12520000,"afabicin d
esphosphono",SCHEMBL724936,SCHEMBL724937,GTPL10755,DTXSID10211069,"AFN-1252(Debio 1452)","AFN1252(Debio 1452)",AFK-1252,AFK1252,BCP19135,T4105}

> <pdid>
PD058481

> <targets>
{enoyl-acyl carrier protein reductase (FabI),Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{10407120}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    5.1886    5.9849    0.0000 C   0  0
    6.4887    5.2367    0.0000 C   0  0
    6.4917    3.7359    0.0000 O   0  0
    7.7925    2.9873    0.0000 C   0  0
    9.0903    3.7395    0.0000 O   0  0
    7.7955    1.4865    0.0000 C   0  0
    9.0946    0.7364    0.0000 C   0  0
    9.0945   -0.7636    0.0000 C   0  0
    7.7955   -1.5136    0.0000 C   0  0
    6.4964   -0.7635    0.0000 C   0  0
    6.4965    0.7365    0.0000 C   0  0
    7.7924   -3.0145    0.0000 N   0  0
    6.4915   -3.7630    0.0000 C   0  0
    5.1938   -3.0107    0.0000 O   0  0
    6.4884   -5.2638    0.0000 O   0  0
    5.1876   -6.0124    0.0000 C   0  0  2  0  0  0
    5.1824   -7.5124    0.0000 C   0  0  2  0  0  0
    3.8808   -8.2579    0.0000 O   0  0
    2.5844   -7.5034    0.0000 C   0  0  1  0  0  0
    2.5895   -6.0034    0.0000 C   0  0  1  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    1.2908   -5.2512    0.0000 O   0  0
   -0.0104   -5.9990    0.0000 C   0  0
   -0.0130   -7.4990    0.0000 O   0  0
   -1.3092   -5.2469    0.0000 N   0  0
   -2.6104   -5.9947    0.0000 C   0  0
   -3.9096   -5.2448    0.0000 C   0  0
   -5.2086   -5.9948    0.0000 C   0  0
   -5.2085   -7.4948    0.0000 C   0  0
   -3.9094   -8.2448    0.0000 C   0  0
   -2.6104   -7.4947    0.0000 C   0  0
   -6.6342   -7.9584    0.0000 O   0  0
   -7.5159   -6.7449    0.0000 C   0  0
   -6.6343   -5.5314    0.0000 O   0  0
    1.2836   -8.2520    0.0000 O   0  0
    1.2805   -9.7520    0.0000 C   0  0
    6.4811   -8.2646    0.0000 C   0  0
    7.7817   -7.5173    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 20 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 41  1  0
 19 48  1  6
 48 49  1  0
 17 50  1  1
 50 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20620

> <plate>
PLATE 013

> <well>
M4

> <supplier_cmpd_name>
BRD7552

> <ctcr_id>
13182

> <supplier_cmpd_id>
T6793

> <smiles>
CCOC(=O)c1ccc(cc1)NC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)Nc1cc2c(cc1)OCO2)OC(=O)Nc1cc2c(cc1)OCO2)OC)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BRD7552,1137359-47-7,1137359477,"BRD 7552",BRD-7552,PK04Pur_000261,PK04Pur000261,PK04Pur-000261,"PK04Pur 000261",AOB2459,EX-A2283,EXA2283,ZINC95798323,AKOS024458540,CCG-270395,CCG270395,CS-5345,CS534
5,NCGC00170412-01,NCGC0017041201,HY-19694,HY19694,"BRD7552, >=98 (HPLC)",S7363,PK04_094072,PK04094072,PK04-094072,"PK04 094072",A14957,BRD-K72827552-001-02-2,BRDK72827552001022,1040E1_000045,1040E1000
045,1040E1-000045,"1040E1 000045",T6793}

> <pdid>
PD021547

> <targets>
{PDX1}

> <classes>
{Others}

> <pubchem_cids>
{23891512}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 16 24  1  6
 12 25  1  6
 26  8  1  1
 26  4  1  0
 26 27  1  0
 27  1  1  0
 27 28  1  6
  7 29  1  1
  4 30  1  6
 30 31  2  0
 30 32  1  0
  1 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20621

> <plate>
PLATE 013

> <well>
M5

> <supplier_cmpd_name>
Ursonic Acid

> <ctcr_id>
13183

> <supplier_cmpd_id>
T3323

> <smiles>
[C@H]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CCC(=O)C3(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O)C

> <pd_targets>
{PYGM,PROTEASE}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glycogen metabolism","Glycogen breakdown (glycogenolysis)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RSONIC ACI","Ursonic acid","3-Oxours-12-en-28-oic acid","3Oxours12en28oic acid",6246-46-4,6246464,"3-Oxo-urs-12-en-28-oic acid",CHEMBL487887,"(5beta)-3-oxours-12-en-28-oic acid","(5beta)3oxours12en2
8oic acid","3-Ketoursolic acid","3Ketoursolic acid","3-Oxo-12-ursen-28-oic acid","3Oxo12ursen28oic acid",3-Ketone,3Ketone,SCHEMBL454577,HMS3885G12,HY-N1486,HYN1486,BDBM50245647}

> <pdid>
PD056535

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9890209}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
    1.3242   -0.0454    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    5.9480   -2.7974    0.0000 C   0  0
    4.6488   -3.5470    0.0000 C   0  0
    3.1985   -3.9300    0.0000 C   0  0
    5.7126   -4.6045    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4989    0.7502    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
   -0.4049    0.7483    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  5  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  2  1  0
 15 16  1  0
 16  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20622

> <plate>
PLATE 013

> <well>
M6

> <supplier_cmpd_name>
Caryophyllene oxide

> <ctcr_id>
13184

> <supplier_cmpd_id>
T2724

> <smiles>
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Caryophyllene oxide","(-)-Caryophyllene oxide","()Caryophyllene oxide",1139-30-6,1139306,"beta-Caryophyllene oxide","betaCaryophyllene oxide","beta-Caryophyllene epoxide","betaCaryophyllene epoxide"
,"(-)Carophyllene oxide","()Carophyllene oxide",(-)-Epoxycaryophyllene,()Epoxycaryophyllene,Epoxycaryophyllene,UNII-S2XU9K448U,UNIIS2XU9K448U,MFCD00134216,CHEMBL508894,S2XU9K448U,T2724}

> <pdid>
PD056180

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1742210}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3115   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    5.0918   -8.1349    0.0000 F   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4978    0.7562    0.0000 C   0  0
    6.5012   -0.7438    0.0000 F   0  0
    7.7954    1.5087    0.0000 F   0  0
    7.7984    0.0089    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20623

> <plate>
PLATE 013

> <well>
M7

> <supplier_cmpd_name>
CTLA-4 inhibitor

> <ctcr_id>
13185

> <supplier_cmpd_id>
T3189

> <smiles>
c12c(nc3c(c1[nH]n(c2=O)c1ccc(cc1)F)cnn3C)c1cc(ccc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TLA4 INHIBITO",635324-72-0,635324720,"CTLA-4 inhibitor","CTLA4 inhibitor","Ctla-4 - inhibitor","Ctla4  inhibitor",CTLA-4-inhibitor,CTLA4inhibitor,"B7/CD28 interaction inhibitor 1",VC-24720,VC24720,"
CTLA-4 inhibitor 1","CTLA4 inhibitor 1",EX-A913,EXA913,BCP16856,MFCD28127008,ZINC13839871,AKOS027439956,AK499429,BS-17357,BS17357,HY-102090,HY102090,CS-0022985,CS0022985,FT-0696,FT0696,T3189}

> <pdid>
PD056477

> <targets>
{CTLA-4}

> <classes>
{Others}

> <pubchem_cids>
{101136468}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20624

> <plate>
PLATE 013

> <well>
M8

> <supplier_cmpd_name>
Anthralin

> <ctcr_id>
5416

> <supplier_cmpd_id>
T1068

> <smiles>
Oc1cccc2Cc3cccc(O)c3C(=O)c12

> <pd_targets>
{ALOX15,CYP3A4,SIRT5,TSHR,ALOX5,KMT2A,MEN1,HSD17B10,MAPT,ALDH1A1,THRB,HPN,L3MBTL1,USP2,KRT2,MAPK8IP1,KRT12}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor",Oxidoreductase,Protease,"Cytochrome P450",Eraser,"Family A G protein-coupled receptor",Reader,"Nucle
ar receptor","Cysteine protease","Cytochrome P450 family 3","Histone deacetylase","Peptide receptor (family A GPCR)",Bromodomain,"Serine protease","Nuclear hormone receptor subfamily 1","Methyl-lysine
/arginine binding protein","Cysteine protease CA clan","Cytochrome P450 family 3A","HDAC class III","Glycohormone receptor","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","MB
T domain","Cysteine protease C1A family","Cytochrome P450 3A4","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Nuclear hormone receptors","Peptidases and proteinases",Lipoxygenases,"CYP3 fami
ly","3.5.1.- Histone deacetylases (HDACs)","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Organelle biogenesis and maintenance",Disease,"Neuronal System","Metabolism of proteins","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Metabolism of lip
ids","Mitochondrial biogenesis","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription",Keratinization,"Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional activation of mitochondrial bi
ogenesis","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Signal
ing by MET","Generic Transcription Pathway","Formation of the cornified envelope","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Activ
ation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","MET Receptor Activation","Transcriptional Regulation by TP53","Biosynthesis of DPAn-3 
SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Regulation of TP5
3 Activity","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived 13-s
eries resolvins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW122,NCGC00091330-04,NCGC0009133004,anthralin,Dithranol,1143-38-0,1143380,"1,8-Dihydroxyanthrone","1,8Dihydroxyanthrone","1,8-Dihydroxy-9-anthrone","1,8Dihydroxy9anthrone","1,8-Dihydroxyanthracen
-9(10H)-one","1,8Dihydroxyanthracen9(10H)one",Chrysodermol,Cignolin,"9(10H)-Anthracenone, 1,8-dihydroxy-","9(10H)Anthracenone, 1,8dihydroxy",Cigthranol,Batridol,Lasan,Psoriacid-Stift,PsoriacidStift,An
thra-D,AnthraD,T1068,1500127,Prestw-1224,Anthralin,ANTHRALIN}

> <pdid>
PD002470

> <targets>
{DNA/RNA Synthesis}

> <classes>
{antipsoriatic,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2202}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
    2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  1  0  0  0
    3.9021   -3.7404    0.0000 C   0  0  2  0  0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.2008   -2.9882    0.0000 C   0  0
    6.5013   -3.7355    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    5.1961    3.0000    0.0000 O   0  0
    5.1968    6.0004    0.0000 C   0  0  1  0  0  0
    5.1992    7.5005    0.0000 C   0  0  1  0  0  0
    6.4995    8.2484    0.0000 C   0  0  2  0  0  0
    7.7973    7.4963    0.0000 C   0  0  1  0  0  0
    7.7949    5.9963    0.0000 C   0  0  2  0  0  0
    6.4947    5.2484    0.0000 O   0  0
    9.0951    5.2465    0.0000 C   0  0
   10.3942    5.9963    0.0000 O   0  0
    9.0975    8.2443    0.0000 O   0  0
    6.5019    9.7484    0.0000 O   0  0
    3.9014    8.2526    0.0000 O   0  0
    2.5980    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  6
 14 15  1  0
 11 16  1  1
 10 17  1  6
  9 18  1  1
  5 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
 27 28  2  0
 25 29  1  0
 30 24  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 36 37  1  0
 33 38  1  6
 32 39  1  1
 31 40  1  6
 23 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20625

> <plate>
PLATE 013

> <well>
M9

> <supplier_cmpd_name>
Neomangiferin

> <ctcr_id>
13186

> <supplier_cmpd_id>
T3804

> <smiles>
c1c2c(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)oc1cc(c(c(c1c2=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neomangiferin,64809-67-2,64809672,MFCD04034741,7-O-beta-D-glucopyranosyl-mangiferin,7ObetaDglucopyranosylmangiferin,Neomangiferin;,"Mangiferin 7-glucoside;","Mangiferin 7glucoside;",Mangiferin-7-O-be
ta-glucoside,Mangiferin7Obetaglucoside,HY-N0723,HYN0723,C25H28O16,ZINC95627883,AKOS025311536,CCG-270142,CCG270142,O908,CS-0009737,CS0009737,N2472,S3782,809N672,Q-,Q,T3804}

> <pdid>
PD065219

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6918448}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  2  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
    3.9120   -5.2157    0.0000 O   0  0
    3.9225   -8.2157    0.0000 O   0  0
    1.3266   -9.7256    0.0000 C   0  0
    0.0291  -10.4783    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 15 22  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  6
 28 31  1  1
 27 32  1  6
 26 33  1  1
 33 34  1  0
  7 35  1  0
  6 36  1  0
  1 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20626

> <plate>
PLATE 013

> <well>
M10

> <supplier_cmpd_name>
Oroxin B

> <ctcr_id>
13187

> <supplier_cmpd_id>
T3780

> <smiles>
c1(cc(=O)c2c(c(c(cc2o1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin B",114482-86-9,114482869,baicalein-7-o-diglucoside,baicalein7odiglucoside,Baicalein-7-O-gentiobioside,Baicalein7Ogentiobioside,"Oroxin B, >=98 (HPLC)",HY-N1435,HYN1435,8197AH,MFCD22125002,s91
90,AKOS030573619,ZINC195823779,CCG-270173,CCG270173,CS-0016867,CS0016867,T3780}

> <pdid>
PD065252

> <targets>
{Others,Apoptosis,Autophagy,PI3K,PTEN}

> <classes>
{Others,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{10077207}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    9.0919    0.7681    0.0000 C   0  0
    7.7903    1.5136    0.0000 C   0  0
    6.4939    0.7591    0.0000 C   0  0  2  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    7.8007   -1.4864    0.0000 N   0  0
    9.0971   -0.7319    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 Cl  0  0
   -5.1962    1.5000    0.0000 Br  0  0
    5.1923    1.5046    0.0000 O   0  0
   11.5971   -0.7436    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 11  1  0
 20 21  2  0
 17 22  1  0
 16 23  1  0
  3 24  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20627

> <plate>
PLATE 013

> <well>
M11

> <supplier_cmpd_name>
Halofuginone hydrobromide

> <ctcr_id>
11691

> <supplier_cmpd_id>
T3524

> <smiles>
C1C[C@H]([C@@H](NC1)CC(=O)Cn1cnc2cc(c(cc2c1=O)Cl)Br)O.Br

> <pd_targets>
{PRORS}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Antimalarial targets","Aminoacyl-tRNA synthetases"}

> <pathway_reactome>
{}

> <broad_targets>
{COL1A1,MMP2}

> <broad_moa>
{"collagenase inhibitor"}

> <synonyms>
{"Halofuginone hydrobromide",64924-67-0,64924670,Stenorol,Tempostatin,NSC-713205,NSC713205,"Halofuginone (hydrobromide)","Ru 19110",Halofuginonehydrobromide,"Halofuginone hydrobromide (USAN)","Halofug
inone HBr","Stenorol (TN)",HT-100,HT100,Ha,T3524}

> <pdid>
PD006225

> <targets>
{ProRS,Calcium Channel,DNA/RNA Synthesis,Parasite,Sodium Channel,TGF-beta/Smad}

> <classes>
{Others,Anti-infection,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{400771}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 Br  0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20628

> <plate>
PLATE 013

> <well>
M12

> <supplier_cmpd_name>
Bromindione

> <ctcr_id>
3670

> <supplier_cmpd_id>
T1515

> <smiles>
Brc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <pd_targets>
{NPC1,KMT2A,MEN1,GAA,FTL,RAB9A,ALOX5}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,Reader,Hydrolase,Bromodomain,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","3.2.1.- Glycosidases","Chromatin modifying enzymes","SLC65 NPC-type cholesterol transporters","2.1.1.43 Histone methyltransferases (HMTs)","
Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism","RNA Polymerase II Transcription","Plasma li
poprotein clearance","Diseases of carbohydrate metabolism","Generic Transcription Pathway","LDL clearance","Glycogen storage diseases","Transcriptional regulation by RUNX1","Glycogen storage disease t
ype II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Vesicle-mediated transport","Signal Transduction",Metabolism,"Membrane Trafficking","Signaling by
 Rho GTPases","Metabolism of lipids","trans-Golgi Network Vesicle Budding","Rho GTPase cycle","Biosynthesis of specialized proresolving mediators (SPMs)","Golgi Associated Vesicle Biogenesis","RHOBTB 
GTPase Cycle","Biosynthesis of DPA-derived SPMs","RHOBTB3 ATPase cycle","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{BROMINDIONE,1146-98-1,1146981,Fluidane,Halinone,Bromophenindione,Haldinone,p-Bromindione,pBromindione,Bromindionum,p-Bromphenylindandione,pBromphenylindandione,"2-(p-Bromophenyl)-1,3-indandione","2(p
Bromophenyl)1,3indandione","2-(4-Bromophenyl)-1,3-indandione","2(4Bromophenyl)1,3indandione","2-(4-bromophenyl)indene-1,3-dione","2(4bromophenyl)indene1,3dione",UNII-OQZ7BND2QN,UNIIOQZ7BND2QN,2-(,2(,T
1515,T0360,1505414,Bromindione,chlophenadione}

> <pdid>
PD000425

> <targets>
{}

> <classes>
{anticoagulant}

> <pubchem_cids>
{14369}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20629

> <plate>
PLATE 013

> <well>
M13

> <supplier_cmpd_name>
Importazole

> <ctcr_id>
8282

> <supplier_cmpd_id>
T3445

> <smiles>
CC(Nc1nc(nc2ccccc12)N3CCCC3)c4ccccc4

> <pd_targets>
{KMT2A,GAA,HSD17B10,KDM4E,ALOX15,RORC,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other cytosolic protein",Reader,Hydrolase,Oxidoreductase,Eraser,"Nuclear receptor",Bromodomain,"Lysine demethylase","Nuclear hormone receptor sub
family 1","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","1.14.11.- Histone demethylases",
Lipoxygenases,"1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","RNA Polymerase II Transcription","Diseases of metabolism","Metabolism of amino acids and derivatives","Metabolism of lipids","T
ransmission across Chemical Synapses","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (
SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional regulation by RUNX1","Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Transcriptional regulatio
n by RUNX3","Activation of NMDA receptors and postsynaptic events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","Bio
synthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK down
stream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{importazole,662163-81-7,662163817,N-(1-phenylethyl)-2-(pyrrolidin-1-yl)quinazolin-4-amine,N(1phenylethyl)2(pyrrolidin1yl)quinazolin4amine,"Importazole free base",N-(1-phenylethyl)-2-pyrrolidin-1-ylqu
inazolin-4-amine,N(1phenylethyl)2pyrrolidin1ylquinazolin4amine,"662163-81-7 (free base)","662163817 (free base)",N-(1-phenylethyl)-2-(1-pyrrolidinyl)-4-quinazolinamine,N(1phenylethyl)2(1pyrrolidinyl)4
quinazolinamine,Impo,T3445,HY-101091,Importazole}

> <pdid>
PD003709

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2949965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 83 92  0  0  1  0            999 V2000
    5.1505   13.5055    0.0000 O   0  0
    3.8556   12.7483    0.0000 C   0  0  2  0  0  0
    2.5525   13.4911    0.0000 C   0  0  2  0  0  0
    2.5442   14.9911    0.0000 O   0  0
    1.2576   12.7340    0.0000 C   0  0  1  0  0  0
   -0.0456   13.4768    0.0000 O   0  0
    1.2659   11.2340    0.0000 C   0  0  2  0  0  0
   -0.0290   10.4768    0.0000 C   0  0
    2.5690   10.4912    0.0000 O   0  0
    3.8640   11.2483    0.0000 C   0  0  1  0  0  0
    5.1664   10.5024    0.0000 O   0  0
    5.1725    9.0016    0.0000 C   0  0  1  0  0  0
    6.4731    8.2543    0.0000 C   0  0  2  0  0  0
    7.7706    9.0069    0.0000 O   0  0
    6.4762    6.7543    0.0000 C   0  0  1  0  0  0
    7.7768    6.0070    0.0000 O   0  0
    5.1787    6.0015    0.0000 C   0  0  1  0  0  0
    3.8781    6.7489    0.0000 O   0  0
    3.8750    8.2489    0.0000 C   0  0  2  0  0  0
    2.5722    8.9940    0.0000 C   0  0
    1.2758    8.2395    0.0000 O   0  0
    5.1848    4.5007    0.0000 O   0  0
    6.4872    3.7548    0.0000 C   0  0
    6.4933    2.2540    0.0000 C   0  0  1  0  0  0
    5.1958    1.5013    0.0000 O   0  0
    5.1988    0.0012    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7492    0.0000 O   0  0
    2.5988    0.0004    0.0000 C   0  0
    2.5983    1.5004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  2  0  0  0
    1.2637  -11.2496    0.0000 C   0  0
    2.5801   -8.9697    0.0000 C   0  0
    0.0000  -10.5000    0.0000 C   0  0  2  0  0  0
    0.0031  -12.0008    0.0000 O   0  0
    1.3039  -12.7494    0.0000 C   0  0  2  0  0  0
    2.6005  -11.9949    0.0000 O   0  0
    3.9021  -12.7404    0.0000 C   0  0
    3.9073  -14.2404    0.0000 C   0  0  2  0  0  0
    5.2089  -14.9859    0.0000 O   0  0
    2.6109  -14.9949    0.0000 C   0  0  2  0  0  0
    2.6160  -16.4949    0.0000 O   0  0
    1.3092  -14.2494    0.0000 C   0  0  1  0  0  0
    0.0137  -15.0070    0.0000 O   0  0
    0.0210  -16.5078    0.0000 C   0  0  2  0  0  0
    1.3253  -17.2489    0.0000 O   0  0
    1.3357  -18.7489    0.0000 C   0  0  1  0  0  0
    2.6399  -19.4898    0.0000 C   0  0
    0.0419  -19.5079    0.0000 C   0  0  2  0  0  0
    0.0523  -21.0078    0.0000 O   0  0
   -1.2623  -18.7669    0.0000 C   0  0  1  0  0  0
   -2.5561  -19.5259    0.0000 O   0  0
   -1.2727  -17.2669    0.0000 C   0  0  1  0  0  0
   -2.5770  -16.5260    0.0000 O   0  0
   -1.2990   -9.7500    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -6.7500    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    6.4994   -0.7460    0.0000 C   0  0  2  0  0  0
    6.5025   -2.2460    0.0000 O   0  0
    7.7969    0.0066    0.0000 C   0  0  1  0  0  0
    9.0975   -0.7408    0.0000 O   0  0
    7.7939    1.5066    0.0000 C   0  0  2  0  0  0
    9.0914    2.2592    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 12  1  0
 19 20  1  6
 20 21  1  0
 17 22  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 30 28  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 36 35  1  6
 36 30  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 45 44  1  1
 45 46  1  0
 46 47  1  1
 46 48  1  0
 46 49  1  0
 49 50  1  6
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 51  1  0
 58 59  1  1
 60 59  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  1
 62 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  1  1
 66 68  1  0
 68 60  1  0
 68 69  1  1
 49 70  1  0
 70 71  1  0
 71 72  1  0
 72 40  1  0
 72 45  1  0
 72 73  1  1
 41 74  1  0
 74 37  1  0
 74 75  1  6
 74 76  1  0
 76 77  1  0
 77 30  1  0
 26 78  1  0
 78 79  1  1
 78 80  1  0
 80 81  1  6
 80 82  1  0
 82 24  1  0
 82 83  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20630

> <plate>
PLATE 013

> <well>
M14

> <supplier_cmpd_name>
Ciwujianoside-B

> <ctcr_id>
13188

> <supplier_cmpd_id>
T3344

> <smiles>
O[C@@H]%10[C@H](O)[C@@H](O)[C@H](C)O[C@H]%10O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]9O[C@@H](OC(=O)[C@@]68CCC(=C)C[C@H]8C7=CC[C@H]4[C@@](C)(CC[C@H]5[C@](C)(C)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[
C@H]3O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC[C@]45C)[C@]7(C)CC6)[C@H](O)[C@@H](O)[C@@H]9O

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IWUJIANOSIDE,AKOS037514591,T3344,Ciwujianoside-B}

> <pdid>
PD065420

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 61  0  0  1  0            999 V2000
    5.1667  -15.0029    0.0000 C   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  2  0  0  0
    9.0715  -12.7664    0.0000 C   0  0
    9.0664  -14.2664    0.0000 C   0  0  2  0  0  0
   10.3628  -15.0208    0.0000 O   0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7596  -16.5119    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 O   0  0
    5.1800   -7.5079    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 O   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
  4 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  1
 15 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 24 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 32  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 37  1  0
 46 41  1  0
 46 47  1  6
 43 48  1  6
 48 49  2  3
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 48  1  0
 34 54  1  0
 54 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20631

> <plate>
PLATE 013

> <well>
M15

> <supplier_cmpd_name>
Digitoxin

> <ctcr_id>
1037

> <supplier_cmpd_id>
T0295

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

> <pd_targets>
{REP,ATP1A1,LMNA,TP53,RORC,MAPT,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,ABCB11,SLCO4C1,STAT3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Transcription factor","Other cytosolic protein",Transferase,"Primary active transporter",Protease,"Nuclear receptor","Electrochemical transporter","P-type 
ATPase","Cysteine protease","Nuclear hormone receptor subfamily 1","ATP-binding cassette","SLC superfamily of solute carriers","Sodium potassium ATPase","Cysteine protease CA clan","Nuclear hormone re
ceptor subfamily 1 group F","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Transporters,Receptors,"Anti-infective targets","P-type ATPases","Nuclear hormone receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Tr
anscription factors","Viral protein targets","P2C P-type ATPases","1F. Retinoic acid-related orphans","ABCB subfamily","SLCO family of organic anion transporting polypeptides","STAT transcription fact
ors","Coronavirus (CoV) proteins",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Transport of small molecules","Infectious disease",Mitotic,"Cell Cycle Checkpoints","RNA Polymerase II Transcripti
on","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Diseases of signal transduction by growth factor receptors and second messengers","SARS-CoV I
nfections","M Phase","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Transport of vitamins",nu
cleosides,"and related molecules","Signaling by FGFR in disease","SARS-CoV-2 Infection","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","T
ranscriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Transport of organic anions","Signaling by FGFR1 in disease","SARS-CoV-
2 Genome Replication and Transcription","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis
 of bile acids and bile salts","FGFR1 mutant receptor activation","Replication of the SARS-CoV-2 genome","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMD
ARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1"}

> <broad_targets>
{ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{SR-05000002056,SR05000002056,Spectrum_000964,Spectrum000964,Spectrum-000964,"Spectrum 000964",Spectrum2_000070,Spectrum2000070,Spectrum2-000070,"Spectrum2 000070",Spectrum3_000393,Spectrum3000393,Spe
ctrum3-000393,"Spectrum3 000393",Spectrum4_000514,Spectrum4000514,Spectrum4-000514,"Spectrum4 000514",Spectrum5_000903,Spectrum5000903,Spectrum5-000903,"Spectrum5 000903","inhibits Na+/K+ ATPase",BSPB
io_002205,BSPBio002205,BSPBio-002205,"BSPBio 002205",KBioGR_001087,KBioGR001087,KBioGR-001087,"KBioGR 001087",KBioSS_001444,KBioSS001444,KBioSS-001444,"KBioSS 001444",DivK1c_000036,DivK1c000036,DivK1c
-000036,"DivK1c 000036",SPECTRUM1500246,SPBio_000259,SPBio000259,SPBio-000259,"SPBio 000259",SCHEMBL20582729,HMS500B18,KBio1_0000,KBio10000,KBio1-0000,"KBio1 0000",T0295,1500246,Digitoxin,DIGITOXIN}

> <pdid>
PD002373

> <targets>
{}

> <classes>
{inotropic,cardiotonic}

> <pubchem_cids>
{5702041}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 56  0  0  1  0            999 V2000
    9.0989   -3.7395    0.0000 O   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 O   0  0
   11.6994   -3.7342    0.0000 C   0  0
   11.6995   -5.2342    0.0000 O   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
    0.7601   -8.0526    0.0000 C   0  0
    1.7622   -9.1698    0.0000 C   0  0
    1.2990  -10.5965    0.0000 C   0  0
    2.3029  -11.7111    0.0000 C   0  0
    3.7701  -11.3990    0.0000 C   0  0
    4.7739  -12.5135    0.0000 O   0  0
    4.2334   -9.9723    0.0000 C   0  0
    5.7005   -9.6602    0.0000 O   0  0
    3.2295   -8.8577    0.0000 C   0  0
    2.6948   -6.3191    0.0000 C   0  0
    3.1630   -4.8940    0.0000 O   0  0
    3.6951   -7.4368    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -5.0918   -8.1349    0.0000 O   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -6.3920   -5.4313    0.0000 O   0  0
   -4.0507   -4.3053    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 31 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 44 19  1  0
 44 24  2  0
 26 45  1  1
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20632

> <plate>
PLATE 013

> <well>
M16

> <supplier_cmpd_name>
Salvianolic acid B

> <ctcr_id>
11159

> <supplier_cmpd_id>
T2727

> <smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2O[C@@H]([C@@H](C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(O)=O)c12)c1ccc(O)c(O)c1

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{MMP9}

> <broad_moa>
{"EGFR inhibitor","metalloproteinase inhibitor"}

> <synonyms>
{"Salvianolic acid B","Danfensuan B","Dan Shen Suan B","Lithospermic acid B","Lithospermate B",121521-90-2,121521902,UNII-C1GQ844199,UNIIC1GQ844199,C1GQ844199,115939-25-8,115939258,"Monardic acid B",C
HEMBL1615434,SCHEMBL19512041,CHEBI:134301,HY-N1362,HYN1362,ZINC3915684,"Dan She",T2727}

> <pdid>
PD017608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6451084}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12  4  1  0
 12 13  1  6
 13 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20633

> <plate>
PLATE 013

> <well>
M17

> <supplier_cmpd_name>
Miglitol

> <ctcr_id>
574

> <supplier_cmpd_id>
T1529

> <smiles>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <pd_targets>
{GLB1,GAA,SI,LCT,MGAM,AGLA,GBA,AGL,GANAB,GANC,TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Digestion and absorption",Metabolism,"DNA Repair","Post-translational protein modification","Diseases of metabolism",Digestion,"Metabolism of lipids","Metabolism of 
carbohydrates","Infectious disease","DNA Double-Strand Break Repair","Asparagine N-linked glycosylation","Diseases of carbohydrate metabolism","Digestion of dietary carbohydrate","Sphingolipid metabol
ism","Glycogen metabolism","SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","Glycogen storage diseases","Intestinal saccharidase deficiencies","Glycosphingolipid metabolism","Glycogen breakdown (glycogenolysis)","SARS-CoV-1 Infection","Synthesis of substrates in N-glycan
 biosythesis","Glycogen storage disease type II (GAA)","Translation of structural proteins","Sialic acid metabolism","Maturation of spike protein"}

> <broad_targets>
{GAA,GANAB,GANC,MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{DTXSID0023323,MIGLITOL,72432-03-2,72432032,Glyset,"(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol","(2R,3R,4R,5S)1(2hydroxyethyl)2(hydroxymethyl)piperidine3,4,5triol",Bay-m-
1099,Baym1099,"Bay m 1099",UNII-0V5436JAQW,UNII0V5436JAQW,"Miglitol (Glyset)",Seibule,C8H17NO5,CHEMBL1561,0V5436JAQW,CHEBI:6935,Diastabol,1,5-dideo,5dideo,T1529,SAM001246745,Prestw-1169,Miglitol,CPD00
0466381}

> <pdid>
PD001201

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441314}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -7.7793  -12.0196    0.0000 C   0  0
   -9.0768  -12.7723    0.0000 O   0  0
   -6.4790  -12.7673    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -3.8976    0.7553    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20634

> <plate>
PLATE 013

> <well>
M18

> <supplier_cmpd_name>
IDE1

> <ctcr_id>
11912

> <supplier_cmpd_id>
T3162

> <smiles>
c1ccc(c(c1)/C=N/NC(=O)CCCCCC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IDE1,"7-(2-(2-Carboxybenzylidene)hydrazinyl)-7-oxoheptanoic acid","7(2(2Carboxybenzylidene)hydrazinyl)7oxoheptanoic acid","IDE 1",1160927-48-9,1160927489,"2-((E)-(6-carboxyhexanoylhydrazinylidene)met
hyl)benzoic acid","2((E)(6carboxyhexanoylhydrazinylidene)methyl)benzoic acid",SCHEMBL17744927,ZINC57218695,J-003382,J003382,"7-Oxo-7-(2-(2-carboxybenzylidene)hydrazino)heptanoic acid","7Oxo7(2(2carbox
ybenzylidene)hydrazino)heptanoic acid",T3162}

> <pdid>
PD018727

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{52420699}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8986    2.2508    0.0000 C   0  0
   -5.1983    3.0012    0.0000 C   0  0
   -6.4974    2.2512    0.0000 C   0  0
   -7.7964    3.0012    0.0000 C   0  0
   -7.7964    4.5012    0.0000 C   0  0
   -6.4974    5.2512    0.0000 C   0  0
   -5.1983    4.5012    0.0000 C   0  0
   -9.0946    5.2543    0.0000 C   0  0
   -9.0925    6.7551    0.0000 N   0  0
  -10.3889    7.5097    0.0000 C   0  0
  -10.3837    9.0097    0.0000 C   0  0
   -9.0821    9.7552    0.0000 O   0  0
   -7.7856    9.0007    0.0000 C   0  0
   -7.7908    7.5007    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0  1  0  0  0
    6.4919   -3.7562    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  3  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  5 30  1  0
 30 31  1  6
 30 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20635

> <plate>
PLATE 013

> <well>
M19

> <supplier_cmpd_name>
CHIR-090

> <ctcr_id>
13189

> <supplier_cmpd_id>
T3702

> <smiles>
ONC(=O)[C@@H](NC(=O)c1ccc(cc1)C#Cc1ccc(cc1)CN1CCOCC1)[C@@H](C)O

> <pd_targets>
{LPXC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HIR09,CHIR-090,CHIR090,728865-23-4,728865234,CHEMBL260091,"CHIR 090",C90,SCHEMBL401044,"CHIR 090;CHIR090",DTXSID80468361,CHEBI:134107,BCP06103,EX-A1022,EXA1022,3541AH,BDBM50200120,MFCD22665727,ZINC29
049396,AKOS027282663,CS-0973,CS0973,DB07536,NCGC00378859-02,NCGC0037885902,AS-56010,AS56010,HY-15460,HY15460,T3702}

> <pdid>
PD005095

> <targets>
{"Escherichia coli LpxC"}

> <classes>
{Others}

> <pubchem_cids>
{11546620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    7.7999   -1.5000    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 Cl  0  0
    0.0011    1.5002    0.0000 Cl  0  0
    1.3000    2.2500    0.0000 Cl  0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 Cl  0  0
   10.3988    1.5002    0.0000 Cl  0  0
    9.0999    2.2500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20636

> <plate>
PLATE 013

> <well>
M20

> <supplier_cmpd_name>
DCU

> <ctcr_id>
13190

> <supplier_cmpd_id>
T1251

> <smiles>
OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Dicloralurea,Dichloralurea,116-52-9,116529,"DICHLORAL UREA","1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)urea","1,3Bis(2,2,2trichloro1hydroxyethyl)urea","Crag herbicide 2","Crag DCU-73W","Crag DCU73W",Dic
hloraluree,"Experimental herbicide 2","Crag experimental herbicide 2",DKhM,Dicloraluree,"Sk&F 1995","SKF 1995",DCU,T1251}

> <pdid>
PD000875

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 N   0  0
   -5.1969   -1.5046    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 N   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -6.4883   -5.2571    0.0000 C   0  0
   -7.7850   -6.0112    0.0000 C   0  0
   -9.0864   -5.2653    0.0000 C   0  0
   -9.0912   -3.7653    0.0000 C   0  0
   -7.7945   -3.0112    0.0000 C   0  0
   -7.7993   -1.5112    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
  4 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20637

> <plate>
PLATE 013

> <well>
M21

> <supplier_cmpd_name>
Clofentezine

> <ctcr_id>
13191

> <supplier_cmpd_id>
T3493

> <smiles>
c1ccc(c(c1)c1nnc(nn1)c1ccccc1Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Clofentezine,74115-24-5,74115245,"3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine","3,6Bis(2chlorophenyl)1,2,4,5tetrazine",Apollo,Bisclofentazin,Bisclofentazine,"1,2,4,5-Tetrazine, 3,6-bis(2-chlorophenyl)-
","1,2,4,5Tetrazine, 3,6bis(2chlorophenyl)","3,6-Bis(o-chlorophenyl)-1,2,4,5-tetrazine","3,6Bis(ochlorophenyl)1,2,4,5tetrazine",UNII-JS4U0R0033,UNIIJS4U0R0033,Acaristop,CHEBI:39315,JS4U0R00,T3493}

> <pdid>
PD011973

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73670}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.1216   -4.0950    0.0000 Na  0  3
    4.6130   -4.5087    0.0000 C   0  0
    3.9403   -5.8494    0.0000 C   0  0
    4.6216   -7.1858    0.0000 O   0  0
    3.5612   -8.2467    0.0000 N   0  0
    2.2245   -7.5661    0.0000 C   0  0
    0.8835   -8.2398    0.0000 C   0  0
   -0.4263   -7.5195    0.0000 C   0  0
   -1.7090   -8.2972    0.0000 C   0  0
   -1.6768   -9.7968    0.0000 C   0  0
   -0.3620  -10.5188    0.0000 C   0  0
    0.9207   -9.7411    0.0000 C   0  0
    2.4742   -6.0999    0.0000 C   0  0
    1.4149   -5.0368    0.0000 C   0  0
   -0.0346   -5.4229    0.0000 O   0  0
    1.8050   -3.5876    0.0000 N   0  0
    0.7500   -2.5287    0.0000 C   0  0  1  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.3101    2.0064    0.0000 C   0  0
    1.3100    2.0066    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.7500   -2.5287    0.0000 C   0  0
   -1.8107   -3.5893    0.0000 O   0  0
   -2.6375    0.8602    0.0000 C   0  0
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13  3  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 23 27  1  1
 27 28  1  0
 27 29  2  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20638

> <plate>
PLATE 013

> <well>
M22

> <supplier_cmpd_name>
Oxacillin sodium

> <ctcr_id>
6799

> <supplier_cmpd_id>
T0985

> <smiles>
[Na+].Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OXACILLIN SODIUM",1173-88-2,1173882,"Oxacillin sodium salt",Prostaphlin,Bactocill,Oxabel,Bristopen,Micropenin,Resistopen,Stapenor,"Staphcillin V","Oxacillin (sodium salt)",UNII-4TWD2995UP,UNII4TWD29
95UP,Cryptocillin,CHEBI:52134,"Sodium oxacillin",4TWD2995UP,Prestw-1475,"Oxacillin sodium"}

> <pdid>
PD052324

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101643209,23667631}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5150    0.0000 O   0  0
   -9.1607   -3.8779    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20639

> <plate>
PLATE 013

> <well>
N3

> <supplier_cmpd_name>
MSDC-0160

> <ctcr_id>
13192

> <supplier_cmpd_id>
T2607

> <smiles>
CCc1cnc(cc1)C(=O)COc1ccc(cc1)CC1C(=O)NC(=O)S1

> <pd_targets>
{MPC2,CYP2C8,MPC1,CYP2C9,PPARG}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Nuclear hormon
e receptor subfamily 1 group C","Cytochrome P450 2C8","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","SLC54 Mitochondrial pyruvate carriers","CYP2 family: drug metabolising subset","1C. 
Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","The citric acid (TCA) cycle and respiratory electron transport","Biological oxidations","RNA Polymerase II Transcription","Pyruvate metabolism and Citric
 Acid (TCA) cycle","Phase I - Functionalization of compounds","Generic Transcription Pathway","Pyruvate metabolism","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2"
,Xenobiotics,"MECP2 regulates transcription factors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{SDC016,Mitoglitazone,146062-49-9,146062499,MSDC-0160,MSDC0160,CAY10415,"5-(4-(2-(5-ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine
2,4dione","CAY 10415","MSDC 0160","5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)-benzyl)thiazolidine-2,4-dione","5(4(2(5Ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine2,4dione",U-91325,U91325,CAY-10415,MS
D-9,MSD9,SCH,T2607}

> <pdid>
PD020684

> <targets>
{mTOT,Insulin Receptor,Mitochondrial Metabolism}

> <classes>
{Others,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10429242}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8864   -7.6260    0.0000 O   0  0
    7.4403   -9.0589    0.0000 C   0  0
    5.9769   -9.3884    0.0000 O   0  0
    8.4575  -10.1624    0.0000 C   0  0
    8.0114  -11.5954    0.0000 C   0  0
    9.0286  -12.6989    0.0000 C   0  0
   10.4920  -12.3694    0.0000 O   0  0
    8.5827  -14.1311    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 12  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  1
 33 31  1  1
 33  2  1  0
 33 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20640

> <plate>
PLATE 013

> <well>
N4

> <supplier_cmpd_name>
Hydrocortisone 21-hemisuccinate

> <ctcr_id>
7022

> <supplier_cmpd_id>
T4602

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]4(C)C[C@H](O)[C@H]23

> <pd_targets>
{HIF1A,AMPC,PMP22,RORC,NR3C1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Developmental Biology","Gene expression (Transcription)","Cellular responses to stress","Nervous system development","RNA Polymerase II Transcription","Cellu
lar response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Tr
anscriptional regulation by RUNX3","FOXO-mediated transcription","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"hydrocortisone hemisuccinate","Hydrocortisone succinate","Cortisol succinate","Hydrocortisone 21-hemisuccinate","Hydrocortisone 21hemisuccinate",2203-97-6,2203976,"Cortisol hemisuccinate","Cortisol 
21-hemisuccinate","Cortisol 21hemisuccinate",Solu-Cortef,SoluCortef,"Hydrocortisone hydrogen succinate",CHEBI:31677,UNII-I,UNIII,SAM002564213,CPD000058328}

> <pdid>
PD002302

> <targets>
{Glucocorticoid Receptor,Interleukin Related}

> <classes>
{GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{16623}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11  8  0  0  0  0            999 V2000
   12.7999   -0.3754    0.0000 Fe  0  2
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    6.4007    0.0004    0.0000 N   0  0
    7.7000    0.7500    0.0000 C   0  0
    9.0000    0.0000    0.0000 C   0  0
    9.0000   -1.5000    0.0000 O   0  5
   10.2992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  3   1   2   5  -1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20641

> <plate>
PLATE 013

> <well>
N5

> <supplier_cmpd_name>
Magnesium glycinate

> <ctcr_id>
11373

> <supplier_cmpd_id>
T4512

> <smiles>
[Fe++].NCC([O-])=O.NCC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ferrous bisglycinate","Iron glycinate",20150-34-9,20150349,2-aminoacetate;iron(2+),2aminoacetate;iron(2+),34369-82-9,34369829,UNII-SFW1D987QV,UNIISFW1D987QV,"iron bisglycinate",SFW1D987QV,FERROUSBIS
GLYCINATE,"Bisglycine iron(II) salt",Bis(glycinato)iron,"Iron Bis-glycinate","Iron Bisglycinate",C4H8FeN2O4,S,T4512,T4505,"Magnesium glycinate","Ferrous Bisglycinate"}

> <pdid>
PD060983

> <targets>
{ER,PR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9837124}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 11 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20642

> <plate>
PLATE 013

> <well>
N6

> <supplier_cmpd_name>
Pinosylvin

> <ctcr_id>
13193

> <supplier_cmpd_id>
T3843

> <smiles>
c1ccc(cc1)/C=C/c1cc(cc(c1)O)O

> <pd_targets>
{CYP1B1,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 1","Transient receptor potential channel","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Biological oxidations","Ion channel transport","Phase I - Functionalization of compounds","Stimuli-sensing channels","Cytochrome P450 - arranged by substrat
e type","TRP channels","Endogenous sterols"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pinosylvin,22139-77-1,22139771,Pinosylvine,"3,5-stilbenediol","3,5stilbenediol","trans-3,5-Dihydroxystilbene","trans3,5Dihydroxystilbene","(E)-5-Styrylbenzene-1,3-diol","(E)5Styrylbenzene1,3diol","(E
)-5-(2-Phenylethenyl)-1,3-benzenediol","(E)5(2Phenylethenyl)1,3benzenediol",102-61-4,102614,trans-pinosylvin,transpinosylvin,"(E)-3,5-stilbenediol","(E)3,5stilbenediol",UNII-881R434AIB,UNII881R434AIB,
CHEMBL101506,5-((E)-2-,5((E)2,T3843}

> <pdid>
PD065083

> <targets>
{Others,Apoptosis,Autophagy,Bacterial}

> <classes>
{Others,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{5280457}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -11.6960    5.2390    0.0000 C   0  0
  -12.9938    5.9911    0.0000 C   0  0
  -14.2940    5.2431    0.0000 C   0  0
  -14.2964    3.7431    0.0000 C   0  0
  -12.9985    2.9911    0.0000 C   0  0
  -13.0040    1.4902    0.0000 O   0  0
  -14.3053    0.7442    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20643

> <plate>
PLATE 013

> <well>
N7

> <supplier_cmpd_name>
Fluanisone

> <ctcr_id>
13194

> <supplier_cmpd_id>
T4275

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccc3OC

> <pd_targets>
{DRD2,HTR2A,HTR2B,HTR2C,HTR1A,ADRA1A,ADRA1B,ADRA1D,POLB}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Signaling by GPCR","Infectious disease","Base Excision Repair","GPCR ligand binding","Leishmania infection","Resolution of Abasic Sites (AP sites)","Class 
A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Amine ligand-binding receptors","Anti-inflamma
tory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin recept
ors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluanisone,1480-19-9,1480199,Haloanison,Haloanisone,Sedalande,Fluanison,Anti-Pica,AntiPica,Metorin,"MD 2028","R 2028","R 2167","NSC 170977","2028 MD",1-(4-fluorophenyl)-4-(4-(2-methoxyphenyl)piperazi
n-1-yl)butan-1-one,1(4fluorophenyl)4(4(2methoxyphenyl)piperazin1yl)butan1one,UNII-1D0W98U1I4,UNII1D0W98U1I4,CHEMBL58792,4-(4-(o-Methoxy,4(4(oMethoxy,T4275}

> <pdid>
PD013867

> <targets>
{others}

> <classes>
{others}

> <pubchem_cids>
{15139}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -8.9877   -3.8902    0.0000 N   0  0
   -8.5143   -5.3135    0.0000 C   0  0
   -7.0144   -5.3031    0.0000 C   0  0
   -6.5607   -3.8734    0.0000 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 13 20  1  0
 20 21  2  0
 21 10  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20644

> <plate>
PLATE 013

> <well>
N8

> <supplier_cmpd_name>
RO1138452

> <ctcr_id>
13195

> <supplier_cmpd_id>
T4436

> <smiles>
CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1

> <pd_targets>
{PTGIR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{PTGIR}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{221529-58-4,221529584,RO1138452,Ro-1138452,Ro1138452,CAY10441,CAY-10441,UNII-DH5W8F3S4H,UNIIDH5W8F3S4H,"N-(4-(4-isopropoxybenzyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine","N(4(4isopropoxybenzyl)phenyl
)4,5dihydro1Himidazol2amine",DH5W8F3S4H,"CAY 10441",CHEMBL9540,GTPL1969,SCHEMBL4688516,ZINC7547,DTXSID30176686,HMS3649D08,BCP26234,1403AH,C,T4436}

> <pdid>
PD020502

> <targets>
{"prostacyclin receptor"}

> <classes>
{Others}

> <pubchem_cids>
{9839644}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 11 15  1  0
 10 16  1  0
  9 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20645

> <plate>
PLATE 013

> <well>
N9

> <supplier_cmpd_name>
HTHQ

> <ctcr_id>
13196

> <supplier_cmpd_id>
T3647

> <smiles>
CCCCCCOc1c(c(c(c(c1)C)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{HTHQ,148081-72-5,148081725,"1-O-Hexyl-2,3,5-trimethylhydroquinone","1OHexyl2,3,5trimethylhydroquinone","4-(Hexyloxy)-2,3,6-trimethylphenol","4(Hexyloxy)2,3,6trimethylphenol",HX-1171,HX1171,"4-hexoxy-
2,3,6-trimethylphenol","4hexoxy2,3,6trimethylphenol",UNII-70BK60I8RP,UNII70BK60I8RP,"Phenol, 4-(hexyloxy)-2,3,6-trimethyl-","Phenol, 4(hexyloxy)2,3,6trimethyl","Phenol,4-(hexyloxy)-2,3,6-trimethyl-","
Phenol,4(hexyloxy)2,3,6trimethyl",70BK60I8RP,"CCRIS 74",T3647}

> <pdid>
PD056853

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 S   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 C   0  0
   14.1913   -4.1416    0.0000 O   0  0
   14.1887   -2.6416    0.0000 C   0  0
   15.4866   -1.8897    0.0000 O   0  0
   12.8874   -1.8938    0.0000 C   0  0
   12.8873   -0.3938    0.0000 C   0  0
   11.5883    0.3562    0.0000 C   0  0
   11.5883    1.8562    0.0000 C   0  0
   10.2892    2.6061    0.0000 C   0  0
    8.9902    1.8561    0.0000 C   0  0
    8.9902    0.3561    0.0000 C   0  0
   10.2893   -0.3939    0.0000 C   0  0
   10.2893   -1.8939    0.0000 C   0  0
    8.9911   -2.6469    0.0000 C   0  0
    8.9932   -4.1478    0.0000 C   0  0
   10.2949   -4.8934    0.0000 C   0  0
   11.1592   -4.3904    0.0000 O   0  0
   10.3000   -6.3934    0.0000 C   0  0
    9.0036   -7.1478    0.0000 C   0  0
    7.7020   -6.4023    0.0000 C   0  0
    6.4055   -7.1568    0.0000 C   0  0
    5.1039   -6.4113    0.0000 C   0  0
    5.0987   -4.9113    0.0000 C   0  0
    6.3952   -4.1568    0.0000 C   0  0
    7.6968   -4.9024    0.0000 C   0  0
   11.6009   -7.1420    0.0000 C   0  0
   12.8986   -6.3897    0.0000 O   0  0
   11.6039   -8.6420    0.0000 O   0  0
   11.5883   -2.6438    0.0000 C   0  0
   11.5883   -3.6438    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 28  1  0
 38 33  1  0
 31 39  1  0
 39 40  1  0
 39 41  2  0
 26 42  2  0
 42 18  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20646

> <plate>
PLATE 013

> <well>
N10

> <supplier_cmpd_name>
Pyrantel pamoate

> <ctcr_id>
5309

> <supplier_cmpd_id>
T1259

> <smiles>
CN1CCCN=C1\C=C\c2sccc2.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(O)=O)c3O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyrantel Pamoate Sigmaultra,(S)","pyrantel pamoate",22204-24-6,22204246,"Pyrantel embonate",Antiminth,Combantrin,"Pyrantel (pamoate)","CP-10,423-16","CP10,42316","pyrantel pamoates",UNII-81BK194Z5M,
UNII81BK194Z5M,Embovin,CHEBI:8655,81BK194Z5M,NSC355080,NSC-355080,Pyrante,T1259,1500517,"Pyrantel pamoate","PYRANTEL PAMOATE"}

> <pdid>

> <targets>
{Antibiotic,Parasite}

> <classes>
{anthelmintic,Anti-infection}

> <pubchem_cids>
{5281033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
   -1.3048   -9.7580    0.0000 C   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
    1.2951   -5.2556    0.0000 C   0  0  2  0  0  0
    2.1612   -5.7556    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7648    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20647

> <plate>
PLATE 013

> <well>
N11

> <supplier_cmpd_name>
AHU-377

> <ctcr_id>
11297

> <supplier_cmpd_id>
T4574

> <smiles>
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O

> <pd_targets>
{MME}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M13 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M13: Neprilysin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Neutrophil degranulation"}

> <broad_targets>
{MME}

> <broad_moa>
{"neprilysin inhibitor"}

> <synonyms>
{HU37,Sacubitril,149709-62-6,149709626,AHU-377,AHU377,UNII-17ERJ0MKGI,UNII17ERJ0MKGI,"AHU 377",17ERJ0MKGI,MFCD00920862,AHU-377(Sacubitril),AHU377(Sacubitril),"Sacubitril (USAN:INN)",Neparvis,"Sacubitr
il (JAN/USAN/INN)",AMBZ0404,GTPL7857,SCHEMBL2707112,CHEMBL3137301,AOB2046,DTXSID20164370,CHEBI:13,T4574}

> <pdid>
PD009270

> <targets>
{Neprilysin}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9811834}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    2.7967   -0.7500    0.0000 C   0  0
    3.8574   -1.8106    0.0000 O   0  0
    2.7967    0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    3.8573    1.8107    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  1  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  4 14  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20648

> <plate>
PLATE 013

> <well>
N12

> <supplier_cmpd_name>
Cefalexine EP IMpurity B

> <ctcr_id>
11327

> <supplier_cmpd_id>
T1364

> <smiles>
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7-aminodesacetoxycephalosporanic acid","7aminodesacetoxycephalosporanic acid",22252-43-3,22252433,"7-aminodeacetoxycephalosporanic acid","7aminodeacetoxycephalosporanic acid",7-ADCA,7ADCA,"7-amino-3
-methyl-3-cephem-4-carboxylic acid","7amino3methyl3cephem4carboxylic acid",UNII-ANM3MSM8TN,UNIIANM3MSM8TN,ANM3MSM8TN,"7beta-aminodeacetoxycephalosporanic acid","7betaaminodeacetoxycephalosporanic acid
",3-methyl-7-amin,3methyl7amin,T1364,"Cefalexine EP IMpurity B"}

> <pdid>
PD055614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{33498}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 11  0  0  1  0            999 V2000
    2.6000   -1.5000    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
    9.0999    2.2500    0.0000 N   0  0
   15.3999    0.3750    0.0000 Cl  0  0
   12.8999    0.3750    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20649

> <plate>
PLATE 013

> <well>
N13

> <supplier_cmpd_name>
L-Argininamide dihydrochloride

> <ctcr_id>
13197

> <supplier_cmpd_id>
T4023

> <smiles>
N[C@H](C(=O)N)CCCNC(=N)N.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ARGININAMIDE DIHYDROCHLORID",14975-30-5,14975305,H-Arg-NH2.2HCl,HArgNH2.2HCl,"(S)-2-Amino-5-guanidinopentanamide dihydrochloride","(S)2Amino5guanidinopentanamide dihydrochloride","L-Argininamide dih
ydrochloride","LArgininamide dihydrochloride","H-ARG-NH2 2HCL","HARGNH2 2HCL","L-Arginine amide dihydrochloride","LArginine amide dihydrochloride",C6H17Cl2N5O,"L-Argininamide 2HCl","LArgininamide 2HCl
",H-Arg-NH2?HCl,HArgNH2?HCl,L-Arginin,LArginin,T4023}

> <pdid>

> <targets>
{"ligand binding DNA aptamers"}

> <classes>
{Others}

> <pubchem_cids>
{14075254}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    5.1065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
  3 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20650

> <plate>
PLATE 013

> <well>
N14

> <supplier_cmpd_name>
Loganic acid

> <ctcr_id>
13198

> <supplier_cmpd_id>
T6S1440

> <smiles>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loganic acid (Not validated)",8-Methoxyquinoline-5-carboxylicacid,8Methoxyquinoline5carboxylicacid,MCULE-8560345168,MCULE8560345168,DB-045857,DB045857,FT-0777304,FT0777304,T6S1440,"Loganic acid"}

> <pdid>
PD086936

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4430509}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    6.7790   -0.3307    0.0000 H   0  3
    4.2790   -0.3307    0.0000 Cl  0  5
    0.7521   -2.0142    0.0000 C   0  0
   -0.6522   -1.4871    0.0000 C   0  0
   -1.8106   -2.4400    0.0000 N   0  0
   -0.8987    0.0000    0.0000 C   0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
 10 15  1  0
 15  6  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20651

> <plate>
PLATE 013

> <well>
N15

> <supplier_cmpd_name>
Rimantadine hydrochloride

> <ctcr_id>
2917

> <supplier_cmpd_id>
T1598

> <smiles>
[H+].[Cl-].CC(N)C12CC3CC(CC(C3)C1)C2

> <pd_targets>
{M,SLC47A1,SLC22A2,PA}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Unclassified protein","Other ion channel","Electrochemical transporter","Miscellaneous ion channel","SLC superfamily of solute carriers","Type A influenza virus matrix-2 ch
annel family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Organic cation transporters (OC
T)"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"SLC-mediated transmembrane transport","Infectious disease","Transport of bile salts and organic acids","metal ions and amine compounds","Influenza Infection","
Organic cation/anion/zwitterion transport","Export of Viral Ribonucleoproteins from Nucleus","Organic cation transport","NEP/NS2 Interacts with the Cellular Export Machinery"}

> <broad_targets>
{}

> <broad_moa>
{antiviral,"RNA synthesis inhibitor"}

> <synonyms>
{SCHEMBL14973619,AKOS026750151,AKOS016034989,"Rimantadine hydrochloride",1501-84-4,1501844,"1501 84 4",Flumadine,"Rimantadine HCL",Meradane,"1-(1-ADAMANTYL)ETHYLAMINE HYDROCHLORIDE","1(1ADAMANTYL)ETHY
LAMINE HYDROCHLORIDE","1 (1 ADAMANTYL)ETHYL",SAM002264596,1505460,CPD000436311,"RIMANTADINE HYDROCHLORIDE"}

> <pdid>
PD007704

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{71773501,44662334,15165}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   -2.0020   -3.6402    0.0000 C   0  0
   -2.7500   -2.3400    0.0000 C   0  0
   -2.0000   -1.0500    0.0000 C   0  0
   -0.4800   -1.0500    0.0000 C   0  0
    0.2300    0.2600    0.0000 C   0  0
   -0.4800    1.5500    0.0000 C   0  0
    0.0700    3.0700    0.0000 C   0  0
   -1.1200    3.8700    0.0000 C   0  0
   -2.8300    3.1600    0.0000 C   0  0
   -4.2400    3.7700    0.0000 C   0  0
   -5.4800    3.1600    0.0000 C   0  0
   -5.7200    1.6100    0.0000 C   0  0
   -3.6300    1.6100    0.0000 O   0  0
   -4.7500    0.2600    0.0000 C   0  0
   -5.3000   -1.2800    0.0000 C   0  0
   -4.2400   -2.3400    0.0000 C   0  0
   -3.2647    0.4693    0.0000 O   0  0
   -4.2611    1.9588    0.0000 C   0  0
   -2.5758    4.6361    0.0000 C   0  0
   -1.1671    5.1515    0.0000 C   0  0
   -3.7262    5.5987    0.0000 C   0  0
   -1.9754    1.4332    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 17  1  0
 12 18  1  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
  6 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20652

> <plate>
PLATE 013

> <well>
N16

> <supplier_cmpd_name>
Incensole

> <ctcr_id>
13199

> <supplier_cmpd_id>
TWS1563

> <smiles>
CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Incensol,22419-74-5,22419745,FT-0775546,FT0775546,TWS1563,Incensole}

> <pdid>
PD008383

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73228441}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 19  0  0  0  0            999 V2000
   19.1999    0.3750    0.0000 Na  0  3
   16.6999    0.3750    0.0000 Na  0  3
   14.1999    0.3750    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.0000    0.0000 O   0  5
   11.6992    0.7496    0.0000 O   0  0
    7.8030   -1.5008    0.0000 C   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.9690   -1.7479    0.0000 O   0  5
    9.1069   -3.7494    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 C   0  0
    6.5016    2.2471    0.0000 O   0  5
    5.2070    4.4994    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  6   1   1   2   1   3   1  14  -1  18  -1  22  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20653

> <plate>
PLATE 013

> <well>
N17

> <supplier_cmpd_name>
Edetate Trisodium

> <ctcr_id>
10924

> <supplier_cmpd_id>
T0423

> <smiles>
[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Edetate trisodium",150-38-9,150389,"Trisodium ethylenediaminetetraacetate","EDTA trisodium salt","Trisodium edetate","Ethylenediaminetetraacetic acid trisodium salt",UNII-420IP921MB,UNII420IP921MB,"
Trisodium hydrogen ethylenediaminetetraacetate","Trisodium e",T0423,Edetate Trisodium}

> <pdid>
PD009038

> <targets>
{"metal ion"}

> <classes>
{Others}

> <pubchem_cids>
{9008}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1981   -1.5008    0.0000 O   0  0
    3.8995    0.7492    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  5 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20654

> <plate>
PLATE 013

> <well>
N18

> <supplier_cmpd_name>
alpha-(3,4-Dihydroxyphenyl)lactic acid

> <ctcr_id>
13200

> <supplier_cmpd_id>
T3490

> <smiles>
CC(c1cc(c(cc1)O)O)(C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LPHA(,22681-72-7,22681727,"2-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid","2(3,4dihydroxyphenyl)2hydroxypropanoic acid","Lactic acid, 2-(3,4-dihydroxyphenyl)-","Lactic acid, 2(3,4dihydroxyphenyl)",
alpha-Dhpla,alphaDhpla,"alpha-(3,4-Dihydroxyphenyl)lactic acid","alpha(3,4Dihydroxyphenyl)lactic acid",SCHEMBL1805555,DTXSID00945346,AKOS006320838,FT-0688301,FT0688301,"Benzeneacetic acid",alpha,3,4-t
rihyd,4trihyd,T3490}

> <pdid>
PD065302

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{152463}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    2.5915   -6.0067    0.0000 S   0  0
    3.8934   -3.7577    0.0000 N   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 N   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20655

> <plate>
PLATE 013

> <well>
N19

> <supplier_cmpd_name>
Dp44mT

> <ctcr_id>
13201

> <supplier_cmpd_id>
T6821

> <smiles>
CN(C)C(=S)NN=C(c1ccccn1)c1ncccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dp44mT,152095-12-0,152095120,"Iron Chelator, Dp44mT","3-(Dipyridin-2-ylmethylideneamino)-1,1-dimethylthiourea","3(Dipyridin2ylmethylideneamino)1,1dimethylthiourea","2-(Di(pyridin-2-yl)methylene)-N,N-
dimethylhydrazinecarbothioamide","2(Di(pyridin2yl)methylene)N,Ndimethylhydrazinecarbothioamide","Hydrazinecarbothioamide, 2-(di-2-pyridinylmethylene)-N,N-dimethyl-","Hydrazinecarbothioamide, 2(di2pyri
dinylmethylene)N,Ndimethyl",2,N-dimet,Ndimet,T6821}

> <pdid>
PD021522

> <targets>
{"iron chelator"}

> <classes>
{others}

> <pubchem_cids>
{10334137}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    8.2880   -0.5183    0.0000 C   0  0
    6.8199   -0.8258    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
   11.7568   -2.4346    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -0.6923   -4.0811    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 22 23  2  0
 21 24  1  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20656

> <plate>
PLATE 013

> <well>
N20

> <supplier_cmpd_name>
Emapunil

> <ctcr_id>
13202

> <supplier_cmpd_id>
T2371

> <smiles>
CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{TSPO}

> <broad_moa>
{"benzodiazepine receptor ligand"}

> <synonyms>
{Emapunil,226954-04-7,226954047,AC-5216,AC5216,XBD173,"AC 5216",XBD-173,UNII-OG837L732J,UNIIOG837L732J,N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide,NbenzylNethyl2(7methyl8ox
o2phenyl7Hpurin9(8H)yl)acetamide,CHEMBL513922,OG837L732J,SX-5216,SX5216,"Emapunil (INN)",Emapunil(AC-5216),Emapunil(AC5216),N-benzyl-N-ethyl-2-(7-methyl-8,NbenzylNethyl2(7methyl8,T2371}

> <pdid>
PD012565

> <targets>
{"TSPO ligand"}

> <classes>
{Others}

> <pubchem_cids>
{6433109}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 66 73  0  0  0  0            999 V2000
    4.1483    1.4489    0.0000 C   0  0
    4.6623    0.0397    0.0000 C   0  0
    3.6990   -1.1100    0.0000 C   0  0
    4.2130   -2.5192    0.0000 C   0  0
    5.6904   -2.7786    0.0000 C   0  0
    6.6538   -1.6289    0.0000 C   0  0
    6.1397   -0.2197    0.0000 O   0  0
    8.1326   -1.8855    0.0000 O   0  0
    9.0949   -0.7338    0.0000 C   0  0
   10.3940   -1.4837    0.0000 C   0  0
   11.6930   -0.7337    0.0000 C   0  0
   11.6929    0.7663    0.0000 C   0  0
   10.3938    1.5163    0.0000 C   0  0
    9.0948    0.7662    0.0000 C   0  0
    9.1315    2.2658    0.0000 C   0  0
    7.8314   -0.0054    0.0000 C   0  0
    6.4967    0.6791    0.0000 O   0  0
   10.3938    3.0163    0.0000 C   0  0
   11.6928    3.7663    0.0000 C   0  0
   12.9918    3.0164    0.0000 C   0  0
   12.9919    1.5164    0.0000 C   0  0
   14.2910    0.7664    0.0000 C   0  0
   15.5900    1.5165    0.0000 C   0  0
   15.5899    3.0165    0.0000 C   0  0
   16.8889    3.7665    0.0000 C   0  0
   18.1880    3.0166    0.0000 C   0  0
   19.4870    3.7667    0.0000 C   0  0
   19.4869    5.2667    0.0000 C   0  0
   18.1879    6.0166    0.0000 C   0  0
   16.8888    5.2665    0.0000 C   0  0
   15.5898    6.0165    0.0000 C   0  0
   14.2908    5.2664    0.0000 C   0  0
   14.2908    3.7664    0.0000 C   0  0
   12.9918    4.5164    0.0000 C   0  0
   15.5897    7.5165    0.0000 O   0  0
   16.8888    6.7674    0.0000 C   0  0
   18.1873    7.5183    0.0000 O   0  0
   19.4517    2.2671    0.0000 C   0  0
   20.7680    4.5470    0.0000 C   0  0
   11.6928    2.2663    0.0000 C   0  0
   12.9920    0.0164    0.0000 C   0  0
    6.2075   -4.1876    0.0000 O   0  0
    7.6861   -4.4451    0.0000 C   0  0
    8.2050   -5.8525    0.0000 C   0  0
    9.6833   -6.1069    0.0000 C   0  0
   10.6427   -4.9539    0.0000 C   0  0
   10.1239   -3.5464    0.0000 C   0  0
    8.6456   -3.2921    0.0000 O   0  0
   11.0815   -2.3908    0.0000 C   0  0
   12.5604   -2.6412    0.0000 O   0  0
   12.1210   -5.2082    0.0000 O   0  0
   10.2021   -7.5143    0.0000 O   0  0
    7.2456   -7.0056    0.0000 O   0  0
    3.2514   -3.6716    0.0000 O   0  0
    1.7725   -3.4160    0.0000 C   0  0
    0.8098   -4.5663    0.0000 C   0  0
   -0.6677   -4.3078    0.0000 C   0  0
   -1.1827   -2.8990    0.0000 C   0  0
   -0.2201   -1.7486    0.0000 C   0  0
    1.2575   -2.0071    0.0000 O   0  0
   -0.7324   -0.3379    0.0000 C   0  0
    0.2319    0.8111    0.0000 O   0  0
   -2.6602   -2.6405    0.0000 O   0  0
   -1.6304   -5.4582    0.0000 O   0  0
    1.3247   -5.9752    0.0000 O   0  0
    2.2216   -0.8506    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
 33 20  1  0
 33 34  1  0
 31 35  1  0
 30 36  1  0
 36 37  1  0
 27 38  1  0
 27 39  1  0
 20 40  1  0
 12 41  1  0
  5 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 45 52  1  0
 44 53  1  0
  4 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
  3 66  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20657

> <plate>
PLATE 013

> <well>
N21

> <supplier_cmpd_name>
Buddlejasaponin IVb

> <ctcr_id>
13203

> <supplier_cmpd_id>
T3S0601

> <smiles>
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Buddlejasaponin Ivb",FT-0775428,FT0775428,T3S0601,"Buddlejasaponin IVb"}

> <pdid>
PD087425

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{124222337}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
   -0.0037   -6.0060    0.0000 C   0  0
    1.2951   -5.2556    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7648    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20658

> <plate>
PLATE 013

> <well>
N22

> <supplier_cmpd_name>
Aspartame

> <ctcr_id>
5738

> <supplier_cmpd_id>
T0697

> <smiles>
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O

> <pd_targets>
{TSHR,TRPV1,TAS1R2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Family C G protein-coupled receptor","Peptide receptor (family A GPCR)","Transient receptor potent
ial channel","Taste receptor (family C GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","Transient Receptor Potential channels","Orphan and other 7TM receptors","Taste 1 
receptors"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Signal Transduction","Infectious disease","Ion channel transport","Signaling by GPCR","Leishmania infection","Stimuli-sensing channels","GPCR downstream signal
ling","Leishmania parasite growth and survival","TRP channels","G alpha (i) signalling events","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{TAS1R2,TRPV1}

> <broad_moa>
{}

> <synonyms>
{VA10334,MFCD00002724,aspartame,22839-47-0,22839470,Nutrasweet,Asp-phe-ome,Asppheome,"Asp-Phe methyl ester","AspPhe methyl ester",Aspartam,Canderel,"L-Aspartyl-L-phenylalanine methyl ester","LAspartyl
Lphenylalanine methyl ester",Aspartamo,Aspartamum,"Aspartylphenylalanine methyl ester","Sweet dipeptide","Dipeptide sweetener",T0697,1505306,Aspartame,ASPARTAME}

> <pdid>
PD000953

> <targets>
{}

> <classes>
{sweetener}

> <pubchem_cids>
{6992066,134601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 53  0  0  1  0            999 V2000
   14.9628   -5.2771    0.0000 C   0  0
   13.8401   -4.2824    0.0000 C   0  0
   12.4161   -4.7567    0.0000 C   0  0  2  0  0  0
   12.1156   -6.2263    0.0000 C   0  0
   11.2928   -3.7614    0.0000 C   0  0  1  0  0  0
    9.8684   -4.2341    0.0000 C   0  0  1  0  0  0
    9.5646   -5.7039    0.0000 C   0  0
    8.1402   -6.1766    0.0000 C   0  0
    7.0195   -5.1796    0.0000 O   0  0
    7.8369   -7.6438    0.0000 N   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
    3.8877   -8.2626    0.0000 O   0  0
    3.8873   -9.7626    0.0000 C   0  0
    8.7491   -3.2342    0.0000 O   0  0
    9.0543   -1.7656    0.0000 C   0  0
   11.5966   -2.2916    0.0000 N   0  0
   10.4759   -1.2946    0.0000 C   0  0
   13.0210   -1.8189    0.0000 C   0  0
   14.1417   -2.8159    0.0000 O   0  0
   13.3248   -0.3491    0.0000 C   0  0  2  0  0  0
   12.2055    0.6508    0.0000 C   0  0
   12.5107    2.1194    0.0000 C   0  0
   10.7809    0.1812    0.0000 C   0  0
   14.7492    0.1236    0.0000 N   0  0
   15.0529    1.5933    0.0000 C   0  0
   13.9323    2.5904    0.0000 O   0  0
   16.4774    2.0661    0.0000 C   0  0  2  0  0  0
   16.7811    3.5358    0.0000 C   0  0
   18.2048    4.0083    0.0000 C   0  0
   15.6605    4.5329    0.0000 C   0  0
   17.5966    1.0662    0.0000 N   0  0
   17.2914   -0.4025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  6
 32 33  1  0
  6 34  1  0
 34 35  1  0
  5 36  1  1
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 40 44  1  6
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 47 51  1  6
 51 52  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20659

> <plate>
PLATE 013

> <well>
O3

> <supplier_cmpd_name>
MonoMethyl auristatin F

> <ctcr_id>
13204

> <supplier_cmpd_id>
T3256

> <smiles>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MMAF,745017-94-1,745017941,"Monomethylauristatin F",UNII-1Z1AI9IW5L,UNII1Z1AI9IW5L,1Z1AI9IW5L,SCHEMBL3208014,CHEMBL3359822,AMY30768,EX-A1046,EXA1046,MFCD25976742,ZINC167866935,AC-30596,AC30596,HY-155
79,HY15579,DB-094829,DB094829,"UNII-1Z1AI9IW5L component MFRNYXJJRJQHNW-DEMKXPNLSA-N","UNII1Z1AI9IW5L component MFRNYXJJRJQHNWDEMKXPNLSAN",T3256,"MonoMethyl auristatin F"}

> <pdid>
PD056756

> <targets>
{"Cytotoxicity( Karpas 299 cell)"}

> <classes>
{Others}

> <pubchem_cids>
{10395173}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2212   -2.3710    0.0000 O   0  0
   -0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    0.7319   -4.0693    0.0000 O   0  0
   -1.7758   -3.1330    0.0000 C   0  0  2  0  0  0
   -3.3076   -2.8808    0.0000 O   0  0
   -2.3947   -1.7666    0.0000 C   0  0  2  0  0  0
   -1.3019   -2.7941    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22  5  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 26  1  0
 28 21  1  0
 28 29  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20660

> <plate>
PLATE 013

> <well>
O4

> <supplier_cmpd_name>
Sesamoside

> <ctcr_id>
13205

> <supplier_cmpd_id>
T6S0743

> <smiles>
O=C(OC)C2=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]4[C@]2(O)[C@H](O)[C@@H]3O[C@@]34C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sesamoside,117479-87-5,117479875,C17H24O12,CHEMBL2048637,DTXSID00922430,HY-N0412,HYN0412,MFCD20274707,s9405,ZINC84652884,AKOS032946156,CCG-268887,CCG268887,3-HYDROXYHEXADECANOICACIDMETHYLESTER,3HYDRO
XYHEXADECANOICACIDMETHYLESTER,CS-0008942,CS0008942,N2284,W1758,T6S0743}

> <pdid>
PD086911

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3082856}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0  2  0  0  0
    0.0070   -5.9945    0.0000 C   0  0
    1.3038   -5.2406    0.0000 O   0  0
   -2.5933   -6.0009    0.0000 C   0  0  1  0  0  0
   -2.5878   -7.5017    0.0000 O   0  0
   -1.2858   -8.2482    0.0000 C   0  0  2  0  0  0
    0.0095   -7.4917    0.0000 O   0  0
    1.3123   -8.2351    0.0000 C   0  0  2  0  0  0
    2.6067   -7.4755    0.0000 C   0  0
    2.5970   -5.9755    0.0000 O   0  0
    1.3199   -9.7351    0.0000 C   0  0  1  0  0  0
    2.6227  -10.4785    0.0000 O   0  0
    0.0246  -10.4916    0.0000 C   0  0  2  0  0  0
    0.0322  -11.9916    0.0000 O   0  0
   -1.2782   -9.7482    0.0000 C   0  0  1  0  0  0
   -2.5734  -10.5048    0.0000 O   0  0
   -3.8935   -5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -3.8959   -3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 28  1  0
 37 38  1  1
 26 39  1  0
 39 40  1  6
 39 41  1  0
 41 21  1  0
 41 42  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20661

> <plate>
PLATE 013

> <well>
O5

> <supplier_cmpd_name>
glucosylvitexin

> <ctcr_id>
13108

> <supplier_cmpd_id>
T3882

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ITEXIN 4''OGLUCOSID","Vitexin -4''-O-glucoside","Vitexin 4''Oglucoside",178468-00-3,178468003,Vitexin-4''-o-glucoside,Vitexin4''oglucoside,4''-O-Glucosylvitexin,4''OGlucosylvitexin,"Vitexin 4''-O-gl
ucoside",DTXSID90718309,"Vitexin 4??-?-D-Glucopyranosyl","Vitexin 4???DGlucopyranosyl",HY-N5073,HYN5073,ZINC67903379,MCULE-9305511771,MCULE9305511771,CS-0032294,CS0032294,"Vitexin 4-O-glucos","Vitexin
 4Oglucos",T3882,T3S1628,glucosylvitexin}

> <pdid>
PD087629

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{56776173}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
   -1.2767   -0.0540    0.0000 C   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  1  0  0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    6.1800   -4.9900    0.0000 C   0  0
    6.1800   -6.5900    0.0000 C   0  0
    4.9400   -7.5000    0.0000 C   0  0  1  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    6.1800    0.0000    0.0000 C   0  0  1  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  1  0  0  0
   -1.1719    7.6854    0.0000 C   0  0  2  0  0  0
    0.1111    6.9081    0.0000 C   0  0  1  0  0  0
    0.0794    5.4085    0.0000 O   0  0
    1.4256    7.6306    0.0000 C   0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  1  0  0  0
   -4.9993   11.5074    0.0000 C   0  0  2  0  0  0
   -5.0258   10.0076    0.0000 C   0  0  1  0  0  0
   -3.7402    9.2348    0.0000 O   0  0
   -6.3378    9.2807    0.0000 C   0  0
   -6.2849   12.2802    0.0000 O   0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    0.7000    0.0000 C   0  0
    7.4100    4.0000    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  1  0  0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 O   0  0
   11.1805    1.6968    0.0000 C   0  0
   11.1944    0.1953    0.0000 C   0  0
   12.5002   -0.5430    0.0000 C   0  0
   13.7924    0.2187    0.0000 C   0  0
   13.7789    1.7186    0.0000 C   0  0
   12.4732    2.4569    0.0000 C   0  0
   11.1798    4.7128    0.0000 C   0  0
    2.3915   -5.7053    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 26 27  1  6
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  6
 31 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  1
 39 43  1  6
 38 44  1  1
 44 45  1  0
 30 46  1  6
 46 47  1  0
 25 48  1  0
 22 49  1  0
 50 49  1  6
 50 51  1  0
 51 20  1  0
 50 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 50  1  0
 55 57  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 54 63  1  6
 10 64  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20662

> <plate>
PLATE 013

> <well>
O6

> <supplier_cmpd_name>
Doramectin

> <ctcr_id>
10991

> <supplier_cmpd_id>
T0969

> <smiles>
C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC
8)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Doramectin,117704-25-3,117704253,UNII-KGD7A54H5P,UNIIKGD7A54H5P,KGD7A54H5P,"UK-67,994","UK67,994",Doramectina,Doramectine,Doramectinum,"Doramectine (INN-French)","Doramectine (INNFrench)","Doramectin
um (INN-Latin)","Doramectinum (INNLatin)","Doramectina (INN-Spanish)","Doramectina (INNSpanish)","Doramectin (USAN:INN:BAN)","HSDB 7452",NCGC00185761-01,NCGC0018576101,C50H74O,T0969}

> <pdid>
PD012887

> <targets>
{Antiparasitic}

> <classes>
{Others}

> <pubchem_cids>
{9832750}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 O   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -5.1483   -7.5025    0.0000 F   0  0
   -3.8651   -5.2437    0.0000 F   0  0
   -3.8548   -6.7435    0.0000 F   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  2  0
 27 17  1  0
 15 28  2  0
 28 11  1  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20663

> <plate>
PLATE 013

> <well>
O7

> <supplier_cmpd_name>
Multi-kinase inhibitor I

> <ctcr_id>
13207

> <supplier_cmpd_id>
T4191

> <smiles>
O=C(NCCO)c1ccc(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2)cc1

> <pd_targets>
{ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{"ULTIKINASE INHIBITOR",778274-97-8,778274978,MDK74978,"Multi-kinase inhibitor 1","Multikinase inhibitor 1","MDK74978Multi-kinase inhibitor","MDK74978Multikinase inhibitor",BCP32781,MFCD29035151,AKOS0
27255003,ZINC201735714,DS-001836,DS001836,HY-103032,HY103032,CS-0023358,CS0023358,"MDK-74978; MDK 74978; Multi-kinase inhibitor I","MDK74978; MDK 74978; Multikinase inhibitor I",T4191,"Multi-kinase in
hibitor I"}

> <pdid>
PD086816

> <targets>
{Multi-kinase}

> <classes>
{Others}

> <pubchem_cids>
{59983028}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4933    0.7599    0.0000 C   0  0
    5.1919    1.5058    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9078   -5.2488    0.0000 C   0  0
   -5.2071   -5.9984    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2149  -10.4971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20664

> <plate>
PLATE 013

> <well>
O8

> <supplier_cmpd_name>
Bis(2-ethylhexyl) phthalate

> <ctcr_id>
13208

> <supplier_cmpd_id>
T4797

> <smiles>
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

> <pd_targets>
{ALDH1A1,CYP3A4,LEF}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Protease,"Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 3A4","Metallo protease M34 fami
ly"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake a
nd actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IS(2ETHYLHEXYL) PHTHALAT","Bis(2-ethylhexyl) phthalate","Bis(2ethylhexyl) phthalate",DEHP,117-81-7,117817,BIS(2-ETHYLHEXYL)PHTHALATE,BIS(2ETHYLHEXYL)PHTHALATE,"Di(2-ethylhexyl) phthalate","Di(2ethyl
hexyl) phthalate",Di(2-ethylhexyl)phthalate,Di(2ethylhexyl)phthalate,"Diethylhexyl phthalate","Di-sec-octyl phthalate","Disecoctyl phthalate","Octyl phthalate","2-Ethylhexyl phthalate","2Ethylhexyl ph
thalate",Flexim,T4797}

> <pdid>
PD015649

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8343}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 N   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20665

> <plate>
PLATE 013

> <well>
O9

> <supplier_cmpd_name>
AS-8351

> <ctcr_id>
13209

> <supplier_cmpd_id>
T4100

> <smiles>
O=C(c1ccncc1)N/N=C/c1c2ccccc2ccc1O

> <pd_targets>
{PAX8}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S835,AS-8351,AS8351,796-42-9,796429,"2-Hydroxy-1-naphthaldehyde isonicotinoylhydrazone","2Hydroxy1naphthaldehyde isonicotinoylhydrazone",MLS002702858,NSC51355,"AS 8351","2-Hydroxy-1-naphthylaldehyde 
isonicotinoyl hydrazone","2Hydroxy1naphthylaldehyde isonicotinoyl hydrazone","2-hydroxy-1-naphthaldehyde isonicotinoyl hydrazone","2hydroxy1naphthaldehyde isonicotinoyl hydrazone",CHEMBL1971001,SCHEMB
L16713131,ZINC6117,T4100}

> <pdid>
PD043683

> <targets>
{Demethylase}

> <classes>
{Others}

> <pubchem_cids>
{135408575}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0  1  0  0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0  2  0  0  0
  -11.6998    3.7364    0.0000 C   0  0
  -12.9985    2.9841    0.0000 O   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.8990    3.7267    0.0000 O   0  0
  -15.5958    1.4795    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20666

> <plate>
PLATE 013

> <well>
O10

> <supplier_cmpd_name>
Ralinepag

> <ctcr_id>
13210

> <supplier_cmpd_id>
T4635

> <smiles>
Clc1ccc(cc1)N(c2ccccc2)C(=O)OC[C@H]3CC[C@H](COCC(=O)O)CC3

> <pd_targets>
{PTGIR,PTGDR,PTGER3,PTGER4,PTGER1,PTGER2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{}

> <broad_moa>
{"IP1 prostacyclin receptor agonist"}

> <synonyms>
{"Ralinepag (USAN/INN)",Ralinepag,1187856-49-0,1187856490,APD-811,APD811,UNII-CQY12ZJN6E,UNIICQY12ZJN6E,CQY12ZJN6E,CHEMBL3919269,"Ralinepag (USAN:INN)",SCHEMBL1118504,SCHEMBL1118506,CHEMBL3301604,SCHE
MBL12786473,SCHEMBL21232597,"APD 811",BCP30843,BDBM50235385,BDBM50235386,T4635}

> <pdid>
PD058035

> <targets>
{Prostacyclin receptor,Prostaglandin Receptor}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{44219292}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  1  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 O   0  0
   -7.8034   -5.9926    0.0000 C   0  0
   -7.8065   -7.4935    0.0000 C   0  0
   -9.1074   -8.2420    0.0000 C   0  0
   -9.1127   -9.7420    0.0000 C   0  0
  -10.4143  -10.4875    0.0000 C   0  0
  -11.7107   -9.7330    0.0000 C   0  0
  -11.7055   -8.2330    0.0000 C   0  0
  -10.4039   -7.4875    0.0000 C   0  0
  -13.0124  -10.4785    0.0000 O   0  0
  -10.4195  -11.9875    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -6.4963    0.7576    0.0000 O   0  0
   -5.1955    1.5061    0.0000 C   0  0
   -3.8978    0.7539    0.0000 O   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -3.8917    3.7555    0.0000 C   0  0
   -3.8886    5.2564    0.0000 C   0  0
   -2.5896    6.0065    0.0000 C   0  0
   -2.5896    7.5065    0.0000 C   0  0
   -3.8886    8.2565    0.0000 C   0  0
   -5.1877    7.5065    0.0000 C   0  0
   -5.1877    6.0065    0.0000 C   0  0
   -3.8886    9.7565    0.0000 O   0  0
   -1.2905    8.2565    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 13 27  1  6
 12 28  1  1
 11 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 36 41  1  0
  5 42  1  6
  4 43  1  6
  3 44  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20667

> <plate>
PLATE 013

> <well>
O11

> <supplier_cmpd_name>
Forsythoside A

> <ctcr_id>
13211

> <supplier_cmpd_id>
T3670

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCc1cc(c(cc1)O)O)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O)O

> <pd_targets>
{PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Forsythiaside,"Forsythoside A",79916-77-1,79916771,UNII-OUH5BQ893P,UNIIOUH5BQ893P,"Forsythiaside A",CHEMBL504363,OUH5BQ893P,CHEBI:5160,MEGxp0_001187,MEGxp0001187,MEGxp0-001187,"MEGxp0 001187",Forsyth
oside-A,ForsythosideA,AC1NQZ1W,SureCN3318896,SCHEMBL3318896,ACon1_001402,ACon1001402,ACon1-001402,"ACon1 001402",EBD9590,HY-N0028,HYN0028,ZINC8234345,BDBM50269517,MFCD0846,T3670}

> <pdid>
PD056702

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281773}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 N   0  0
    3.9053   -2.2531    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20668

> <plate>
PLATE 013

> <well>
O12

> <supplier_cmpd_name>
Carbaglu

> <ctcr_id>
11055

> <supplier_cmpd_id>
T0755

> <smiles>
C(=O)([C@H](CCC(=O)O)NC(=O)N)O

> <pd_targets>
{CPS1}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Urea cycle"}

> <broad_targets>
{CPS1}

> <broad_moa>
{"carbamoyl phosphate synthase activator"}

> <synonyms>
{"Carglumic acid",1188-38-1,1188381,"(S)-2-ureidopentanedioic acid","(S)2ureidopentanedioic acid","N-Carbamyl-L-glutamic acid","NCarbamylLglutamic acid",Carbaglu,N-Carbamylglutamate,NCarbamylglutamate
,"N-Carbamoyl-L-glutamic acid","NCarbamoylLglutamic acid","Carbamylglutamic acid","Ureidoglutaric acid","Carbamino-L-glutamic acid","CarbaminoLglutamic acid",N-Carbamyl-L-glutamate,NCarbamylLglutamate
,(,T0755}

> <pdid>
PD000184

> <targets>
{"Carbamoyl-phosphate synthase"}

> <classes>
{Others}

> <pubchem_cids>
{121396}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20669

> <plate>
PLATE 013

> <well>
O13

> <supplier_cmpd_name>
Lapachol

> <ctcr_id>
208

> <supplier_cmpd_id>
T4136

> <smiles>
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{lapachol,84-79-7,84797,Greenhartin,Tecomin,"Bethabarra wood","Lapachol wood","Taiguic acid","Taigu wood","IPE-tobacco wood","IPEtobacco wood","C.I. Natural Yellow 16",Greenharten,"Lapachic acid","Sur
inam greenheart wood","Zlut prirodni 16","NSC 11905",NSC-11905,NSC11905,C.I.,T4136,1501204,Lapachol,LAPACHOL}

> <pdid>
PD001450

> <targets>
{Bacterial,Fungal,Influenza Virus,Parasite}

> <classes>
{antineoplastic,antifungal,Anti-infection}

> <pubchem_cids>
{3884}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
   11.7350    4.9525    0.0000 C   0  0
   10.3113    4.4800    0.0000 C   0  0
   10.0076    3.0102    0.0000 O   0  0
    8.5831    2.5375    0.0000 C   0  0
    7.4625    3.5345    0.0000 O   0  0
    8.2794    1.0677    0.0000 C   0  0
    6.8550    0.5950    0.0000 C   0  0
    5.7343    1.5920    0.0000 O   0  0
    6.5517   -0.8722    0.0000 N   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 S   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20670

> <plate>
PLATE 013

> <well>
O14

> <supplier_cmpd_name>
Moguisteine

> <ctcr_id>
5137

> <supplier_cmpd_id>
T1169

> <smiles>
CCOC(=O)CC(=O)N1CCSC1COc2ccccc2OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ATP-sensitive potassium channel inhibitor"}

> <synonyms>
{Moguisteine,119637-67-1,119637671,BBR-2173,BBR2173,"ethyl 3-(2-((2-methoxyphenoxy)methyl)thiazolidin-3-yl)-3-oxopropanoate","ethyl 3(2((2methoxyphenoxy)methyl)thiazolidin3yl)3oxopropanoate","ethyl 3-
(2-((2-methoxyphenoxy)methyl)-1,3-thiazolidin-3-yl)-3-oxopropanoate","ethyl 3(2((2methoxyphenoxy)methyl)1,3thiazolidin3yl)3oxopropanoate","Moguisteine (INN)",Moguisteina,Moguisteinum,"Moguisteinum (IN
N-L","Moguisteinum (INNL",T1169,S3104}

> <pdid>
PD001696

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65935}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 N   0  0
    6.9849    5.2556    0.0000 C   0  0
    8.0193    4.1692    0.0000 O   0  0
    7.4092    6.6952    0.0000 C   0  0
    8.8679    7.0484    0.0000 S   0  0
    9.2922    8.4880    0.0000 C   0  0
   10.7496    8.8432    0.0000 C   0  0
   11.1707   10.2829    0.0000 C   0  0
   10.1345   11.3675    0.0000 C   0  0
    8.6772   11.0124    0.0000 C   0  0
    8.2560    9.5727    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 22  6  1  0
  5 23  1  0
 23 24  2  0
 24  3  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20671

> <plate>
PLATE 013

> <well>
O15

> <supplier_cmpd_name>
SecinH3

> <ctcr_id>
7644

> <supplier_cmpd_id>
T6664

> <smiles>
COc1nn(c2ccc(NC(=O)CSc3ccccc3)cc2)c(n1)c4ccc5OCOc5c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SecinH3,853625-60-2,853625602,"Secin H3","Cytohesins Inhibitor SecinH3","Secin-H3; Secin H3","SecinH3; Secin H3",MLS001065919,SCHEMBL7899934,CHEMBL1731533,CHEBI:92787,DTXSID80359866,HMS2211A12,HMS335
5D10,ZINC696906,BCP29753,EX-A2438,EXA2438,s7685,AKOS024457312,CCG-265025,CCG265025,CS-8203,CS8203,NCGC0,T6664,nan}

> <pdid>
PD015719

> <targets>
{"GDP/GTP Exchange Factor Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{1029232}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20672

> <plate>
PLATE 013

> <well>
O16

> <supplier_cmpd_name>
Amstat

> <ctcr_id>
4348

> <supplier_cmpd_id>
T0949

> <smiles>
C1CC(CCC1CN)C(=O)O

> <pd_targets>
{PLG,LMNA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Hemostasis,"Platelet activation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","M
itotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PLG}

> <broad_moa>
{antifibrinolytic,"plasminogen activator inhibitor"}

> <synonyms>
{"tranexamic acid",1197-18-8,1197188,Cyklokapron,"trans-4-(Aminomethyl)cyclohexanecarboxylic acid","trans4(Aminomethyl)cyclohexanecarboxylic acid",Tranexamsaeure,"4-(Aminomethyl)cyclohexanecarboxylic 
acid","4(Aminomethyl)cyclohexanecarboxylic acid",Amstat,"Trans AMCHA","Tranhexamic acid",Transamin,Tamcha,trans-Amcha,transAmcha,Amikapron,Anvitoff,T0949,1502026,Prestw-171,"TRANEXAMIC ACID","Tranexam
ic acid"}

> <pdid>
PD001423

> <targets>
{}

> <classes>
{hemostatic}

> <pubchem_cids>
{5526}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 N   0  0
   -1.2946   -3.7531    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -1.7031    5.6606    0.0000 C   0  0
   -2.3533    7.0124    0.0000 C   0  0
   -3.8490    7.1253    0.0000 C   0  0
   -4.6946    5.8863    0.0000 C   0  0
   -4.0445    4.5346    0.0000 C   0  0
   -4.8897    3.2954    0.0000 O   0  0
   -6.1911    5.9992    0.0000 C   0  0
   -6.8435    7.3500    0.0000 C   0  0
   -8.3394    7.4605    0.0000 C   0  0
   -9.1831    6.2202    0.0000 C   0  0
   -8.5308    4.8695    0.0000 C   0  0
   -7.0349    4.7590    0.0000 C   0  0
   -9.3749    3.6285    0.0000 S   0  0
  -10.8709    3.7381    0.0000 O   0  0
   -8.7222    2.2780    0.0000 O   0  0
  -10.2180    2.3879    0.0000 N   0  0
   -5.9999    8.5903    0.0000 O   0  0
   -1.5097    8.2538    0.0000 C   0  0
   -2.1622    9.6054    0.0000 C   0  0
   -3.6581    9.7156    0.0000 O   0  0
   -1.3186   10.8467    0.0000 N   0  0
   -1.9711   12.1983    0.0000 C   0  0
   -1.1275   13.4397    0.0000 C   0  0
   -1.7800   14.7913    0.0000 C   0  0
   -0.9369   16.0319    0.0000 O   0  0
   -3.2759   14.9015    0.0000 O   0  0
   -3.4676   12.3117    0.0000 C   0  0
   -4.1182   13.6633    0.0000 O   0  0
   -4.3132   11.0728    0.0000 O   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 20 29  1  0
 14 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 11 42  2  0
 42  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20673

> <plate>
PLATE 013

> <well>
O17

> <supplier_cmpd_name>
PCI-27483

> <ctcr_id>
13212

> <supplier_cmpd_id>
T3469

> <smiles>
c1cc2c(cc1C(=N)N)[nH]c(c1cc(cc(c1O)c1c(ccc(c1)S(=O)(=O)N)O)CC(=O)NC(CC(=O)O)C(=O)O)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ERK1 and ERK2 phosphorylation inhibitor"}

> <synonyms>
{CI2748,SCHEMBL1302545,SCHEMBL16632536,EX-A710,EXA710,NCGC00387860-01,NCGC0038786001,FT-0700496,FT0700496,T3469,PCI-27483}

> <pdid>
PD057256

> <targets>
{"Coagulation factor"}

> <classes>
{Others}

> <pubchem_cids>
{136339367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  3
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21  1  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  CHG  1   3   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20674

> <plate>
PLATE 013

> <well>
O18

> <supplier_cmpd_name>
Coptisine sulfate

> <ctcr_id>
13213

> <supplier_cmpd_id>
T4S0051

> <smiles>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coptisine,3486-66-6,3486666,Coptisin,"Coptisine sulfate",UNII-0GCL71VN14,UNII0GCL71VN14,bis(methylenedioxy)protoberberine,CHEBI:67862,0GCL71VN14,"Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7
-dihydro-","Bis(1,3)benzodioxolo(5,6a:4',5'g)quinolizinium, 6,7dihydro",1198398-71-8,1198398718,C19H14NO4,7,8,13,13a-Tetradehydro-,13aTetradehydro,T5S0053,T4S0051}

> <pdid>
PD087526

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72322}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0811   -3.7698    0.0000 F   0  0
   -6.4832   -3.7595    0.0000 F   0  0
   -7.7792   -4.5144    0.0000 F   0  0
   -7.8059    2.9863    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
  4 20  1  0
 20 21  1  0
 21  1  1  0
  1 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20675

> <plate>
PLATE 013

> <well>
O19

> <supplier_cmpd_name>
ML348

> <ctcr_id>
11796

> <supplier_cmpd_id>
T3439

> <smiles>
N1(CCN(CC(=O)Nc2c(ccc(c2)C(F)(F)F)Cl)CC1)C(=O)c1ccco1

> <pd_targets>
{LYPLA1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"MAPK family signaling cascades","Biological oxidations","MAPK1/MAPK3 signaling","Phase I - Functionalization of compounds","RAF/MAP kinase cascade","Ethanol oxidatio
n","RAS processing"}

> <broad_targets>
{LYPLA1}

> <broad_moa>
{"lysophospholipase inhibitor"}

> <synonyms>
{ML348,899713-86-1,899713861,"ML 348",GNF-Pf-1127,GNFPf1127,SMR000033454,SR-01000595170,SR01000595170,ML-348,MLS000047443,MLS004819989,CHEMBL600764,AOB2363,BDBM207991,HMS2296O04,BCP18861,EX-A1091,EXA1
091,MFCD05123530,s6564,STL419865,ZINC53193522,AKOS002133531,ML-348(ML348),ML348(ML348),CS-5993,CS5993,MCULE-2241,MCULE2241,T3439}

> <pdid>
PD015834

> <targets>
{LYPLA1}

> <classes>
{Others}

> <pubchem_cids>
{3238952}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
  4 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20676

> <plate>
PLATE 013

> <well>
O20

> <supplier_cmpd_name>
Scoparone

> <ctcr_id>
11067

> <supplier_cmpd_id>
T2729

> <smiles>
COc1c(cc2c(c1)ccc(=O)o2)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scoparone,"6,7-DIMETHOXYCOUMARIN","6,7DIMETHOXYCOUMARIN",120-08-1,120081,"6,7-Dimethylesculetin","6,7Dimethylesculetin",Escoparone,Scoparon,"Aesculetin dimethyl ether","6,7-Dimethoxy-2-benzopyrone","
6,7Dimethoxy2benzopyrone","Esculetin dimethyl ether","6,7-Dimethoxy-2H-chromen-2-one","6,7Dimethoxy2Hchromen2one","6,7-dimethoxychromen-2-one","6,7dimethoxychromen2one",2H-1-Benzo,2H1Benzo,T2729}

> <pdid>
PD044382

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8417}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20677

> <plate>
PLATE 013

> <well>
O21

> <supplier_cmpd_name>
4-Methylumbelliferone

> <ctcr_id>
3416

> <supplier_cmpd_id>
T1391

> <smiles>
CC1=CC(=O)Oc2cc(O)ccc12

> <pd_targets>
{AKR1B1,ALDH1A1,CA9,CA12,MAOB,HSD17B10,KDM4E,RMLC,GAA,CYP1A2,LMNA,HPGD,CASP1,CA1,CASP7,GLA,UGT1A1,HSD17B3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Lyase,Eraser,Isomerase,Hydrolase,"Cytochrome P450",Protease,Transferase,"Lysine demethylase","Cytochrome P450 family 1","Cysteine 
protease","Jumonji domain-containing","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 1A1","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Catecholamine turnover","Chromatin modifying enzymes","3.2.1.- Glycosidases","Cytochrome P450","Eicosanoid turnover","Peptidases and proteinas
es","UDP glucuronosyltransferases (UGT)","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"Cell Cycle","Gene expression (Transcription)","Immune System","Programmed Cell Death","Metabolism of lipids","Biological oxidations","Cell
ular responses to stress","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Diseases of metabolism",Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in
 Immune system",Apoptosis,"Metabolism of steroids","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism
","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Sphingolipid metabolism","Metabol
ic disorders of biological oxidation enzymes","Fatty acid metabolism","Metabolism of steroid hormones","Ethanol oxidation","Regulation of gene expression by Hypoxia-inducible Factor","Amine Oxidase re
actions","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Interleuki
n-12 family signaling","Apoptotic factor-mediated response","Glycosphingolipid metabolism","Defective UGT1A1 causes hyperbilirubinemia","Fatty acyl-CoA biosynthesis","Pregnenolone biosynthesis","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Glycogen storage disease type II (GAA)",Xenobiotics,"Mitotic Anaphase","Biosynthesis of D-series resolvins","TP53 Regulates Transc
ription of Cell Death Genes","Interleukin-12 signaling","Cytochrome c-mediated apoptotic response","Synthesis of very long-chain fatty acyl-CoAs","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","
Activation of caspases through apoptosome-mediated cleavage","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW90,4-methylumbelliferone,4methylumbelliferone,Hymecromone,90-33-5,90335,7-HYDROXY-4-METHYLCOUMARIN,7HYDROXY4METHYLCOUMARIN,7-Hydroxy-4-methyl-2H-chromen-2-one,7Hydroxy4methyl2Hchromen2one,Imecro
mone,beta-Methylumbelliferone,betaMethylumbelliferone,Cholestil,Mendiaxon,4-Methyl-7-hydroxycoumarin,4Methyl7hydroxycoumarin,Bilcolic,Bilicante,Cantabilin,Cantabiline,"Coumarin 4",C,T1391,Prestw-901,4
-Methylumbelliferone}

> <pdid>
PD000163

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280567}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20678

> <plate>
PLATE 013

> <well>
O22

> <supplier_cmpd_name>
Benzyl benzoate

> <ctcr_id>
6104

> <supplier_cmpd_id>
T0729

> <smiles>
O=C(OCc1ccccc1)c2ccccc2

> <pd_targets>
{TDP1,LIPE,AMPC,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Vesicle-mediated transport","DNA Double-Strand Break Repair","Metabolism of lipids","Membrane Trafficking","Nonhomologous End-Joining (NHEJ)","Triglyceride metabolism","trans
-Golgi Network Vesicle Budding","Triglyceride catabolism","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{LIPE}

> <broad_moa>
{"lipase inhibitor"}

> <synonyms>
{"BENZYL BENZOATE",120-51-4,120514,Ascabiol,"Benzoic acid, phenylmethyl ester","Benzoic acid benzyl ester",Benylate,Novoscabin,"Benzoic acid, benzyl ester",Ascabin,Scabitox,Scobenol,"Benzyl phenylform
ate","Phenylmethyl benzoate",Benzylets,Colebe,T0729,1503002,"Benzyl benzoate"}

> <pdid>
PD001112

> <targets>
{}

> <classes>
{scabicide}

> <pubchem_cids>
{2345}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 17 23  1  0
 16 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20679

> <plate>
PLATE 013

> <well>
P3

> <supplier_cmpd_name>
Lysionotin

> <ctcr_id>
13214

> <supplier_cmpd_id>
T3381

> <smiles>
COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(c(c2O)OC)O)OC

> <pd_targets>
{AKR1B1,MAPK14,MAPK10}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Metabolism of steroids","Toll-like Receptor Cascades","Metabolism of steroid hormones","Toll Like Receptor 5 (TLR5) Cascade",
"Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription 
factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nevadensin,Lysionotin,152743-19-6,152743196,10176-66-6,10176666,Ethoxychelerythrine,CHEBI:7545,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-","4H1Benzopyran4one, 5,7dihydro
xy6,8dimethoxy2(4methoxyphenyl)",nebadensin,"5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one","5,7dihydroxy6,8dimethoxy2(4methoxyphenyl)chromen4one","Nevadensin A",5,7-,7,T3381}

> <pdid>
PD056580

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{160921}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   20.7995   -1.4656    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6949    0.7689    0.0000 C   0  0
   10.3936    1.5167    0.0000 C   0  0
   10.3896    3.0175    0.0000 C   0  0
    9.0883    3.7652    0.0000 C   0  0
    9.0842    5.2660    0.0000 C   0  0
    7.7829    6.0138    0.0000 C   0  0
    7.7789    7.5146    0.0000 C   0  0
    6.4776    8.2623    0.0000 C   0  0
    5.1816    7.5070    0.0000 C   0  0
    3.8795    8.2516    0.0000 C   0  0
    3.8734    9.7516    0.0000 C   0  0
    5.1693   10.5070    0.0000 C   0  0
    5.1631   12.0070    0.0000 O   0  0
    6.4714    9.7623    0.0000 C   0  0
    7.7696   10.5154    0.0000 C   0  0
    7.7661   12.0154    0.0000 O   0  0
    9.0707    9.7689    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20680

> <plate>
PLATE 013

> <well>
P4

> <supplier_cmpd_name>
Ginkgolic acid C15:1

> <ctcr_id>
4308

> <supplier_cmpd_id>
T6S2123

> <smiles>
CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O

> <pd_targets>
{PLCG1,KDM4E,MAPT,ALD,SGMS2,SAE1,F3,F7,HSD17B10,ALOX15,SGMS1,MMP2,LOX1.1,FASN,ACHE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor",Eraser,Transferase,Protease,Oxidoreductase,"Lysine demethylase","Serine protease","Metallo protease"
,"Cysteine protease","Jumonji domain-containing","Serine protease PA clan","Metallo protease MAM clan","Cysteine protease CA clan","Serine protease S1A subfamily","Metallo protease M10A subfamily","Cy
steine protease C1A family",Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Chromatin modifying enzymes","Ceramide turnover","Eicosanoid turnover","Peptidases and proteinases","2.3.1.-  Acyltransferases","Phosphoinositide-specific phos
pholipase C","1.14.11.- Histone demethylases","Sphingomyelin synthase",Lipoxygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","Acetylcholine turnover"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Metabolism of proteins","Developmental Biology","Signal Transduction","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","Post-t
ranslational protein modification","Metabolism of amino acids and derivatives","Nervous system development","Signaling by Receptor Tyrosine Kinases","Leishmania infection","Neurotransmitter receptors 
and postsynaptic signal transmission","Sphingolipid metabolism",SUMOylation,"Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Metaboli
sm of steroids","Signaling by NTRKs","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Processing and activation of 
SUMO","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Signaling by NTRK1 (TRKA)","Anti-inflammatory response favouring Leishmania p
arasite infection","Post NMDA receptor activation events","SUMO is conjugated to E1 (UBA2:SAE1)","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","Activation of gene expression b
y SREBF (SREBP)","Nuclear Events (kinase and transcription factor activation)","FCGR3A-mediated IL10 synthesis","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and
 resolvins","NGF-stimulated transcription","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginkgolic acid",22910-60-7,22910607,"Ginkgoic acid","Ginkgolic acid I","Ginkgolic acid C15:1","Romanicardic acid","Gingkolic Acid","2-hydroxy-6-((Z)-pentadec-8-enyl)benzoic acid","2hydroxy6((Z)penta
dec8enyl)benzoic acid",CHEBI:5354,CHEMBL445177,MFCD03093717,"Ginkgolic acid (C15:1)",Benz,T6S2123,T6S2116,1505247,"Ginkgolic acid C17:1","GINKGOLIC ACID"}

> <pdid>
PD012306

> <targets>
{}

> <classes>
{antitubercular,antibacterial}

> <pubchem_cids>
{5281858}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4947   -3.7543    0.0000 O   0  0
    7.7945   -3.0041    0.0000 C   0  0  1  0  0  0
    9.0950   -3.7516    0.0000 C   0  0  1  0  0  0
   10.3927   -2.9992    0.0000 C   0  0  2  0  0  0
   10.3898   -1.4992    0.0000 C   0  0  1  0  0  0
    9.0894   -0.7516    0.0000 C   0  0  2  0  0  0
    7.7918   -1.5041    0.0000 O   0  0
    9.0897    0.7492    0.0000 C   0  0
   10.3884    1.4998    0.0000 O   0  0
   11.6875   -0.7467    0.0000 O   0  0
   11.6931   -3.7467    0.0000 O   0  0
    9.0979   -5.2516    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
  3 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  6
 27 28  1  0
 24 29  1  1
 23 30  1  6
 22 31  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20681

> <plate>
PLATE 013

> <well>
P5

> <supplier_cmpd_name>
Sophoricoside

> <ctcr_id>
11212

> <supplier_cmpd_id>
T3233

> <smiles>
c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{IL5,ALDH1A1,KDM4E,IL5RA}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","1.14.11.- Histone demethylases","Cytokine receptor family","IL-3 receptor family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cytokine Signaling in Immune system","Biological oxidations","Signaling by Interleukins","Phase I - Functionalization of compounds",Interleukin-3,"Interleukin-5 and GM-CSF
 signaling","Ethanol oxidation","Interleukin receptor SHC signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sophoricoside,152-95-4,152954,"5',7'-Dihydroxy-4'-glucosyloxyisoflavone","5',7'Dihydroxy4'glucosyloxyisoflavone",UNII-J0407L5MGM,UNIIJ0407L5MGM,"Genistein sophoricoside",CHEMBL486626,J0407L5MGM,"4-(5
,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside","4(5,7dihydroxy4oxo4Hchromen3yl)phenyl betaDglucopyranoside","Genistein sophoricoside (MI)",Sophor,T3233}

> <pdid>
PD056726

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5321398}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4950    0.7599    0.0000 C   0  0
    7.7922    1.5130    0.0000 O   0  0
    5.1937    1.5076    0.0000 O   0  0
    5.1896    3.0084    0.0000 C   0  0
    6.4891    3.7593    0.0000 C   0  0
    7.7896    3.0101    0.0000 C   0  0
    9.0891    3.7609    0.0000 C   0  0
    9.0896    5.2609    0.0000 C   0  0
   10.3882    3.0109    0.0000 C   0  0
    3.8883    3.7562    0.0000 C   0  0
    2.5924    3.0008    0.0000 C   0  0
    1.2903    3.7455    0.0000 C   0  0
   -0.0057    2.9901    0.0000 O   0  0
    1.2841    5.2455    0.0000 C   0  0
   -0.0180    5.9901    0.0000 C   0  0
   -1.3140    5.2348    0.0000 O   0  0
   -0.0242    7.4901    0.0000 C   0  0
    1.2717    8.2454    0.0000 C   0  0
    2.5738    7.5008    0.0000 C   0  0
    3.8698    8.2561    0.0000 O   0  0
    2.5800    6.0008    0.0000 C   0  0
    3.8821    5.2562    0.0000 C   0  0
    5.1781    6.0115    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 25 26  1  0
 26 14  1  0
 26 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20682

> <plate>
PLATE 013

> <well>
P6

> <supplier_cmpd_name>
beta, beta-dimethylacrylshikonin

> <ctcr_id>
13215

> <supplier_cmpd_id>
T4586

> <smiles>
C\C(C)=C/C(=O)OC(C\C=C(/C)C)C2=CC(=O)c1c(O)ccc(O)c1C2=O

> <pd_targets>
{NA,TOP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ET,Dmask,"Arnebin 1",24502-79-2,24502792,NSC140377,5162-01-6,5162016,"(beta,beta-Dimethylacryl)shikonin","(beta,betaDimethylacryl)shikonin","Beta, beta-dimethylacrylshikonin","Beta, betadimethylacryl
shikonin",Arnebin,"Arnebin I","Alkanin b,b-dimethylacrylate","Alkanin b,bdimethylacrylate","Alkanin,.beta.-dimethylacrylate","Alkanin,.beta.dimethylacrylate",SCHEMBL4279672,CHEMBL2002642,DTXSID1094739
6,B}

> <pdid>
PD098837

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{32465}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 I   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20683

> <plate>
PLATE 013

> <well>
P7

> <supplier_cmpd_name>
Benodanil

> <ctcr_id>
13216

> <supplier_cmpd_id>
T3601

> <smiles>
C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Benodanil,2-Iodo-N-phenylbenzamide,2IodoNphenylbenzamide,15310-01-7,15310017,Calirus,"Benzamide, 2-iodo-N-phenyl-","Benzamide, 2iodoNphenyl","Benzanilide, 2-iodo-","Benzanilide, 2iodo",2-IODOBENZANIL
IDE,2IODOBENZANILIDE,"2-Iodobenzoic acid anilide","2Iodobenzoic acid anilide","BAS 3170F",BAS-3170,BAS3170,UNII-993ANP6B3R,UNII993ANP6B3R,"NSC 100499",993ANP6B3R,CHEBI:82052,"Calirus; NSC 1004",T3601}

> <pdid>
PD038054

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{27195}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    8.1063    0.0000    0.0000 C   0  0
    7.3568   -1.2992    0.0000 C   0  0
    8.1076   -2.5978    0.0000 O   0  0
    5.8559   -1.2992    0.0000 O   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    5.8543    1.2993    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  5  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20684

> <plate>
PLATE 013

> <well>
P8

> <supplier_cmpd_name>
COLUMBIANETIN ACETATE

> <ctcr_id>
13217

> <supplier_cmpd_id>
T4946

> <smiles>
CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc1ccc(=O)oc21

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Columbianetin acetate",23180-65-6,23180656,O-Acetylcolumbianetin,OAcetylcolumbianetin,"2-((8S)-2-oxo-8,9-dihydrofuro(2,3-h)chromen-8-yl)propan-2-yl acetate","2((8S)2oxo8,9dihydrofuro(2,3h)chromen8yl
)propan2yl acetate","(+)-Columbianetin acetate","(+)Columbianetin acetate","(8S)-columbianetin acetate","(8S)columbianetin acetate",(8S)-O-acetylcolumbianetin,(8S)Oacetylcolumbianetin,SCHEMBL12247775,
HY-,HY,T4946,"COLUMBIANETIN ACETATE"}

> <pdid>
PD098844

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{161409}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9  3  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20685

> <plate>
PLATE 013

> <well>
P9

> <supplier_cmpd_name>
Desmethoxy yangonin

> <ctcr_id>
13218

> <supplier_cmpd_id>
T5S0734

> <smiles>
COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2

> <pd_targets>
{SMN1,TP53,CYP3A4,HPGD,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,Reader,"Cytochrome P450",Oxidoreductase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Tudor domain","Cytochrome P450 family
 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","CYP3 family","Prostaglandin synthases"}

> <pathway_reactome>
{"Metabolism of RNA","Cell Cycle",Metabolism,"Metabolism of non-coding RNA","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","snRNP Assembly","G1/S DNA Damage Checkpoints","Bios
ynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","p53
-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligas
e COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Desmethoxy Yangonin",4-methoxy-6-styryl-pyran-2-one,4methoxy6styrylpyran2one,VZ29831,DB-043191,DB043191,FT-0637217,FT0637217,T5S0734,"Desmethoxy yangonin"}

> <pdid>
PD087704

> <targets>
{Others}

> <classes>
{NF-¦ªb,"JAK/STAT signaling"}

> <pubchem_cids>
{164901}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2539    0.0000 C   0  0  1  0  0  0
    2.5925   -6.0085    0.0000 C   0  0  1  0  0  0
    2.5873   -7.5085    0.0000 C   0  0  2  0  0  0
    1.2857   -8.2540    0.0000 C   0  0  1  0  0  0
   -0.0107   -7.4995    0.0000 C   0  0  1  0  0  0
   -1.3115   -8.2481    0.0000 C   0  0
   -1.3146   -9.7481    0.0000 O   0  0
   -0.0055   -5.9995    0.0000 O   0  0
    1.2805   -9.7540    0.0000 O   0  0
    3.8838   -8.2630    0.0000 O   0  0
    3.8942   -5.2630    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 24 27  1  0
 27 20  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
 18 31  2  0
 31  2  1  0
 31 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20686

> <plate>
PLATE 013

> <well>
P10

> <supplier_cmpd_name>
Emodin-8-glucoside

> <ctcr_id>
13219

> <supplier_cmpd_id>
T3900

> <smiles>
O=C1c2c(cc(C)cc2O)C(=O)c2cc(O)cc(O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)c12

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormon
e receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MODIN8GLUCOSID,Emodin-8-glucoside,Emodin8glucoside,"Emodin 8-glucoside","Emodin 8glucoside","Anthraglycoside B",23313-21-5,23313215,UNII-YY0Q8Q1T3H,UNIIYY0Q8Q1T3H,Emodin-8-O-beta-D-glucopyranoside,Em
odin8ObetaDglucopyranoside,YY0Q8Q1T3H,"9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-","9,10Anthracenedione, 1(betaDglucopyranosyloxy)3,8dihydroxy6methyl",CHEBI:4783,CHEMBL
464360,Emo,T3900}

> <pdid>
PD065077

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{99649}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2060    3.2901    0.0000 C   0  0
   -4.9580    4.5880    0.0000 C   0  0
   -6.4580    4.5856    0.0000 C   0  0
   -7.2060    3.2853    0.0000 C   0  0
   -8.7067    3.2830    0.0000 N   0  0
   -9.4609    4.5796    0.0000 C   0  0
  -10.9609    4.5748    0.0000 C   0  0
  -11.7068    3.2734    0.0000 N   0  0
  -13.2068    3.2686    0.0000 C   0  0
  -10.9527    1.9768    0.0000 C   0  0
   -9.4527    1.9815    0.0000 C   0  0
   -6.4539    1.9875    0.0000 C   0  0
   -4.9539    1.9899    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    7.1953   -2.3195    0.0000 H   0  0
    8.4946   -1.5699    0.0000 Cl  0  0
   10.9953   -2.3195    0.0000 H   0  0
   12.2946   -1.5699    0.0000 Cl  0  0
   14.7953   -2.3195    0.0000 H   0  0
   16.0946   -1.5699    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  2  3
 26 14  1  0
 26 27  1  0
 27 12  1  0
 11 28  1  0
 28 29  2  3
 29  8  1  0
 29 30  1  0
 30  6  1  0
  5 31  1  0
 31 32  2  3
 32  2  1  0
 33 34  1  0
 35 36  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20688

> <plate>
PLATE 013

> <well>
P12

> <supplier_cmpd_name>
Hoechst 33258

> <ctcr_id>
13221

> <supplier_cmpd_id>
T4057

> <smiles>
OC1=CC=C(C2=NC3=CC=C(C4=NC5=CC=C(N6CCN(C)CC6)C=C5N4)C=C3N2)C=C1.[H]Cl.[H]Cl.[H]Cl

> <pd_targets>
{TOP2A,ALDH1A1,TOP1,SMN1,HPGD,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Isomerase,Oxidoreductase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases","Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","Metabolism of RNA",Mitotic,"Biological oxidations","Post-translational protein modification","Metabolism of non-coding RNA","Metabolism of lipids","M
etabolism of amino acids and derivatives","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds",SUMOylation,"snRNP Assembly","Biosynthesis of specialized proresolving media
tors (SPMs)","Branched-chain amino acid catabolism","G0 and Early G1","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Transcription of E2F targets u
nder negative control by DREAM complex","SUMOylation of DNA replication proteins","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{23491-45-4,23491454,"HOE 33258","Pibenzimol HCl","Pibenzimol hydrochloride","Bisbenzimidazole trihydrochloride","bisBenzimide H 33258","Bisbenzimide HCl",UNII-MHT095273M,UNIIMHT095273M,"Hoechst Dye 3
3258","Hoechst 33258 Trihydrochloride",MHT095273M,"Hoechst 33258",T4057}

> <pdid>
PD012559

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{31953}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1957    5.9927    0.0000 C   0  0
   -3.8991    5.2382    0.0000 O   0  0
   -2.5975    5.9838    0.0000 C   0  0
   -1.3019    5.2262    0.0000 C   0  0
   -1.3091    3.7263    0.0000 O   0  0
   -2.5924    7.4838    0.0000 C   0  0
   -1.2908    8.2293    0.0000 O   0  0
   -3.8888    8.2382    0.0000 C   0  0
   -3.8837    9.7382    0.0000 O   0  0
   -5.1904    7.4927    0.0000 C   0  0
   -6.4869    8.2472    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 16  1  0
 25 26  1  0
 14 27  2  0
 27  9  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20689

> <plate>
PLATE 013

> <well>
P13

> <supplier_cmpd_name>
Rhaponiticin

> <ctcr_id>
2417

> <supplier_cmpd_id>
T5S0384

> <smiles>
COc1ccc(/C=C/c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ponticin,NSC43321,"Rhapontigenin, 3-.beta.-D-glucopyranoside","NSC 43321",CHEMBL1987358,SCHEMBL14027192,NSC-43321,"Glucopyranoside, rhapontigenin-3, .beta.-D-","4'-Methoxy-3,3',5-stilbenetriol-3-.bet
a.-D-glucopyranoside",T5S0384,Rhaponiticin}

> <pdid>
PD011670

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351164}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 22 28  1  0
 20 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20690

> <plate>
PLATE 013

> <well>
P14

> <supplier_cmpd_name>
Peimine

> <ctcr_id>
13222

> <supplier_cmpd_id>
T6S0107

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoverticine,23496-43-7,23496437,LS-15216,LS15216,DB-046167,DB046167,T6S0107,Peimine}

> <pdid>
PD063675

> <targets>
{Others}

> <classes>
{MAPK,NF-¦ÊB,Others}

> <pubchem_cids>
{3727034}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.6396   -8.4623    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20691

> <plate>
PLATE 013

> <well>
P15

> <supplier_cmpd_name>
Oxazolone

> <ctcr_id>
13223

> <supplier_cmpd_id>
T5095

> <smiles>
O=C1OC(=NC1=COCC)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{15646-46-5,15646465,4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one,4Ethoxymethylene2phenyl2oxazolin5one,Oxazolone,"4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one","4(ethoxymethylidene)2phenyl1,3oxazol5
one",4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one,4Ethoxymethylene2phenyl2oxazoline5one,CHEBI:53076,ACMC-20amjd,ACMC20amjd,(Z)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one,(Z)4(ethoxymethylene)2phenyl
oxazol5(4H)one,"Epitope ID:",T5095}

> <pdid>
PD098990

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{27435}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   12.7865   -5.6329    0.0000 H   0  3
   10.2865   -5.6329    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20692

> <plate>
PLATE 013

> <well>
P16

> <supplier_cmpd_name>
Benfluorex hydrochloride

> <ctcr_id>
5121

> <supplier_cmpd_id>
T0919

> <smiles>
[H+].[Cl-].CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <pd_targets>
{AMPC,CYP3A4,SOAT1,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450",Transferase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P45
0 family 2D","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Biosynthesis of specialized proresolving mediators (
SPMs)","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","LDL clearance","Cytochrome P450 - arranged by substrate type","Biosynthesis of mare
sins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"gluconeogenesis inhibitor"}

> <synonyms>
{"Benfluorex hydrochloride",23642-66-2,23642662,"Benfluorex HCl","Benfluorex (hydrochloride)","JP-992 (hydrochloride)","JP992 (hydrochloride)",Lipophoral,Mediaxal,Balans,NCGC00094832-01,NCGC0009483201
,"JP 992",DSSTox_CID_25854,DSSToxCID25854,DSSTox-CID-25854,"DSSTox CID 25854",DSSTox_RID_81175,DSSToxRID81175,DSSTox-RID-81175,"DSSTox RID 81175",DSSTox_GSID_45854,DSSToxGSID45854,DSSTox-GSID-45854,"D
SSTox GSID 45854",SR-01000838831,SR01000838831,T0919,1500669,Prestw-367,"BENFLUOREX HYDROCHLORIDE"}

> <pdid>
PD009068

> <targets>
{Others}

> <classes>
{antihyperlipoproteinemic,Others}

> <pubchem_cids>
{44725508,198015,45489828}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.6966  -12.5904    0.0000 C   0  0
    1.8174  -11.3750    0.0000 O   0  0
    2.4298  -10.0049    0.0000 C   0  0
    3.9219   -9.8507    0.0000 O   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20693

> <plate>
PLATE 013

> <well>
P17

> <supplier_cmpd_name>
Diroximel Fumarete

> <ctcr_id>
13224

> <supplier_cmpd_id>
T4271

> <smiles>
COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O

> <pd_targets>
{KEAP1,CHRNA10}

> <pathway_gtopdb>
{"Unclassified protein","Ion channel","Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{"Other protein targets","Ion channels","Kelch-like proteins","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{"Immune System","Adaptive Immune System","Class I MHC mediated antigen processing & presentation","Antigen processing: Ubiquitination & Proteasome degradation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Diroximel fumarate",1577222-14-0,1577222140,"2-(2,5-Dioxopyrrolidin-1-yl)ethyl methyl fumarate","2(2,5Dioxopyrrolidin1yl)ethyl methyl fumarate",ALKS-8700,ALKS8700,UNII-K0N0Z40J3W,UNIIK0N0Z40J3W,BIIB
098,K0N0Z40J3W,"ALKS 8700",RDC-5108,RDC5108,"4-O-(2-(2,5-dioxopyrrolidin-1-yl)ethyl) 1-O-methyl (E)-but-2-enedioate","4O(2(2,5dioxopyrrolidin1yl)ethyl) 1Omethyl (E)but2enedioate",T4271,"Diroximel Fuma
rete"}

> <pdid>
PD062936

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73330464}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -0.9876   -5.2165    0.0000 O   0  0
    0.5042   -5.3733    0.0000 O   0  0
    1.1143   -4.0030    0.0000 C   0  0
    1.4090   -3.0474    0.0000 C   0  0
    2.1015   -5.1324    0.0000 C   0  0
    0.8660   -2.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20694

> <plate>
PLATE 013

> <well>
P18

> <supplier_cmpd_name>
Nardosinone

> <ctcr_id>
13225

> <supplier_cmpd_id>
T6S1740

> <smiles>
CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC133568,NSC-133568,FT-0698067,FT0698067,T6S1740,Nardosinone}

> <pdid>
PD086951

> <targets>
{Others}

> <classes>
{"PI3K/Akt/mTOR signaling","MEK/ERK signaling"}

> <pubchem_cids>
{281075}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0  2  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.4258    1.2743    0.0000 O   0  0
   -1.9623    2.7008    0.0000 C   0  0  1  0  0  0
   -0.4623    2.7009    0.0000 O   0  0
   -2.8429    3.9129    0.0000 C   0  0
   -4.3348    3.7571    0.0000 Cl  0  0
   -2.2324    5.2831    0.0000 Cl  0  0
   -3.7241    5.1269    0.0000 Cl  0  0
    2.6401    0.8578    0.0000 O   0  0
    3.1202   -2.0921    0.0000 O   0  0
    1.8949   -4.8318    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  3  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  6
  9 11  1  6
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  1
  2 16  1  6
  1 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20695

> <plate>
PLATE 013

> <well>
P19

> <supplier_cmpd_name>
Alpha-Chloralose

> <ctcr_id>
13226

> <supplier_cmpd_id>
T1315

> <smiles>
C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{LPHACHLORALOS,CHLORALOSE,alpha-Chloralose,alphaChloralose,Anhydroglucochloral,15879-93-3,15879933,UNII-238BZ29MUE,UNII238BZ29MUE,"1,2-O-(2,2,2-Trichloroethylidene)-alpha-D-glucofuranose","1,2O(2,2,2T
richloroethylidene)alphaDglucofuranose",Chloralose-alpha,Chloralosealpha,238BZ29MUE,Glucochloral,MFCD00005542,Chloralosane,DSSTox_CID_88,DSSToxCID88,DSSTox-CID-88,"DSSTox CID 88",1,2-O-((1R)-2,2O((1R)
2,2,2-trich,2trich,T1315,Alpha-Chloralose}

> <pdid>
PD001144

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7057995}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 50 54  0  0  1  0            999 V2000
    1.3029   -3.7011    0.0000 C   0  0
   -0.0042   -2.9651    0.0000 N   0  0
   -0.0203   -1.4652    0.0000 C   0  0
   -1.3274   -0.7292    0.0000 C   0  0
   -2.6183   -1.4932    0.0000 C   0  0
   -3.9253   -0.7572    0.0000 C   0  0
   -5.2162   -1.5212    0.0000 C   0  0
   -5.2000   -3.0211    0.0000 C   0  0
   -3.8930   -3.7570    0.0000 C   0  0
   -2.6021   -2.9931    0.0000 C   0  0
   -1.2951   -3.7291    0.0000 C   0  0  1  0  0  0
   -1.2820   -5.2298    0.0000 C   0  0
    0.0238   -5.9697    0.0000 C   0  0
    1.3183   -5.2119    0.0000 C   0  0
    2.6219   -5.9541    0.0000 C   0  0
    2.6309   -7.4541    0.0000 C   0  0
    1.3365   -8.2119    0.0000 C   0  0
    0.0329   -7.4698    0.0000 C   0  0
    3.9345   -8.1962    0.0000 O   0  0
   -6.4901   -3.7881    0.0000 O   0  0
   -6.4718   -5.2888    0.0000 C   0  0
   -5.1652   -6.0257    0.0000 C   0  0
   -5.1499   -7.5256    0.0000 C   0  0
   -6.4413   -8.2887    0.0000 C   0  0
   -7.7479   -7.5520    0.0000 C   0  0
   -7.7631   -6.0521    0.0000 C   0  0
   -9.0415   -8.3129    0.0000 C   0  0
  -10.3478   -7.5739    0.0000 C   0  0  2  0  0  0
  -11.6418   -8.3325    0.0000 C   0  0
  -11.6318   -9.8325    0.0000 C   0  0
  -12.9258  -10.5912    0.0000 C   0  0
  -14.2298   -9.8499    0.0000 C   0  0
  -14.2399   -8.3499    0.0000 C   0  0
  -12.9459   -7.5912    0.0000 C   0  0
  -12.9559   -6.0913    0.0000 C   0  0
  -11.6619   -5.3326    0.0000 C   0  0
  -10.3579   -6.0739    0.0000 N   0  0
   -9.0639   -5.3151    0.0000 C   0  0
  -15.5261  -10.6063    0.0000 O   0  0
  -16.8290   -9.8632    0.0000 C   0  0
  -12.9126  -12.0919    0.0000 O   0  0
  -11.6075  -12.8314    0.0000 C   0  0
   -3.8738   -5.2625    0.0000 O   0  0
   -6.5224   -0.7821    0.0000 O   0  0
   -6.5365    0.7178    0.0000 C   0  0
    9.0262   -2.2362    0.0000 O   0  0
    9.0262   -3.7362    0.0000 Cl  0  0
    7.7269   -4.4858    0.0000 O   0  0
   10.3255   -4.4858    0.0000 O   0  0
    9.0262   -5.2362    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  1  0
 22 43  1  0
  7 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20696

> <plate>
PLATE 013

> <well>
P20

> <supplier_cmpd_name>
Liensinine Perchlorate

> <ctcr_id>
13227

> <supplier_cmpd_id>
T3055

> <smiles>
CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)O)Oc1c(ccc(c1)C[C@@H]1c2cc(c(cc2CCN1C)OC)OC)O)OC.O[Cl](=O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Liensinine Perchlorate",5088-90-4,5088904,"Liensinine diperchlorate",2385-63-9,2385639,Liensinine-Perchlorate,LiensininePerchlorate,C37H42N2O6.ClHO4,s9186,CCG-270394,CCG270394,Y0123,A14742,088L904,T
3055,T4S1102}

> <pdid>
PD088043

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71307566}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 I   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1962   -3.0000    0.0000 I   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 I   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.1734    2.9306    0.0000 O   0  0
   -2.0587    3.9342    0.0000 C   0  0
   -2.2155    5.4260    0.0000 O   0  0
   -0.7597    3.1843    0.0000 C   0  0
    0.6655    3.6478    0.0000 C   0  0
    1.7802    2.6441    0.0000 C   0  0
    1.4684    1.1769    0.0000 C   0  0
    0.0418    0.7133    0.0000 C   0  0
   -1.0715    1.7170    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 I   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 18  6  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
  7 28  2  0
 28  2  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20697

> <plate>
PLATE 013

> <well>
P21

> <supplier_cmpd_name>
Erythrosin B

> <ctcr_id>
13228

> <supplier_cmpd_id>
T0578

> <smiles>
Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C32OC(=O)c2ccccc32)c1I

> <pd_targets>
{TST,GROES,GROL,HSPD1,HSPE1,THRB,KMT2A,MEN1,TGR,RECQL,L3MBTL1,USP2,FFP,ALD,BLM,AMPC,PRMT1,RMTA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transferase,"Nuclear receptor",Reader,Protease,Hydrolase,"Nuclear hormone receptor subfamily 1",B
romodomain,"Methyl-lysine/arginine binding protein","Cysteine protease","Nuclear hormone receptor subfamily 1 group A","MBT domain","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Cysteine protease C19 family",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease","L-Arginine turnover","2.1.
1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)","DNA Repair","Metabolism of amino acids and derivatives","Post-translational protein modification","RNA Polymerase II Transcripti
on","DNA Double-Strand Break Repair","Sulfur amino acid metabolism",SUMOylation,"Generic Transcription Pathway","Homology Directed Repair","Degradation of cysteine and homocysteine","SUMO E3 ligases S
UMOylate target proteins","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Sulfide oxidation to sulfate","SUMOylation of intracellula
r receptors","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Homologous DN
A Pairing and Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","TP53 Regulates Transcription of Cell Cycle Genes","TP53 Regulates Tra
nscription of Genes Involved in G2 Cell Cycle Arrest"}

> <broad_targets>
{}

> <broad_moa>
{"coloring agent"}

> <synonyms>
{"Erythrosin B",Tetraiodofluorescein,15905-32-5,15905325,Iodeosin,"Solvent Red 140","Erythrosine acid",ERYTHROSINE,"Erythrosine, phenolic","2,4,5,7-Erythrosin","2,4,5,7Erythrosin","2',4',5',7'-Tetraio
dofluorescein","2',4',5',7'Tetraiodofluorescein",UNII-1A878FZQ9B,UNII1A878FZQ9B,"E127 Erythrosine",E127,1A878FZQ9B,NCGC001,T0578}

> <pdid>
PD014345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3259}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20698

> <plate>
PLATE 013

> <well>
P22

> <supplier_cmpd_name>
Carbocisteine

> <ctcr_id>
13229

> <supplier_cmpd_id>
T3612

> <smiles>
S(CC(=O)O)C[C@H](N)C(=O)O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GSTP1}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{carbocysteine,S-Carboxymethyl-L-cysteine,SCarboxymethylLcysteine,638-23-3,638233,Carbocisteine,carbocistein,S-(CARBOXYMETHYL)-L-CYSTEINE,S(CARBOXYMETHYL)LCYSTEINE,Mucodyne,Transbronchin,Bronchokod,Li
somucil,Mucolase,Mucotab,Siroxyl,Lisil,L-Carbocisteine,LCarbocisteine,H-Cys(carboxymethyl)-OH,HCys(carboxymethyl)OH,(R)-S-(Carboxymethyl,(R)S(Carboxymethyl,T3612}

> <pdid>
PD009376

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{193653}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
M  CHG  2   6   1   7  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20699

> <plate>
PLATE 014

> <well>
A3

> <supplier_cmpd_name>
Oxiniacic Acid

> <ctcr_id>
11321

> <supplier_cmpd_id>
T0067

> <smiles>
OC(=O)c1c[n+]([O-])ccc1

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Nicotinic acid N-oxide","Nicotinic acid Noxide","Oxiniacic acid",2398-81-4,2398814,"Nicotinic acid 1-oxide","Nicotinic acid 1oxide","3-Pyridinecarboxylic acid, 1-oxide","3Pyridinecarboxylic acid, 1o
xide","Nicotinic acid oxide","N-Hydroxynicotinic acid","NHydroxynicotinic acid","3-Carboxypyridine N-oxide","3Carboxypyridine Noxide","1-oxidopyridin-1-ium-3-carboxylic acid","1oxidopyridin1ium3carbox
ylic acid",3-Pyr,3Pyr,T0067,"Oxiniacic Acid"}

> <pdid>
PD000169

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16976}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    6.6219    3.4636    0.0000 O   0  0
    7.5036    2.2501    0.0000 C   0  0
    6.6219    1.0365    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19  2  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
M  CHG  1  12   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20700

> <plate>
PLATE 014

> <well>
A4

> <supplier_cmpd_name>
Worenine

> <ctcr_id>
13230

> <supplier_cmpd_id>
T3S0804

> <smiles>
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Worenine,"Worenine ion",38763-29-0,38763290,UNII-STF4A6F4EH,UNIISTF4A6F4EH,STF4A6F4EH,Worenin,"Worenine cation","Worenine (MI)",SCHEMBL2584351,CHEBI:80913,HY-N1935,HYN1935,"5,6-Dihydro-14-methylbis(1
,3)benzodioxolo(5,6-a:5,6-g)quinolizinium","5,6Dihydro14methylbis(1,3)benzodioxolo(5,6a:5,6g)quinolizinium",ZINC12153738,AKOS030573603,Bis(1,3),T3S0804}

> <pdid>
PD098755

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20055073}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6131   -7.4988    0.0000 C   0  0  1  0  0  0
    3.9147   -8.2443    0.0000 C   0  0  2  0  0  0
    5.2112   -7.4898    0.0000 C   0  0  1  0  0  0
    5.2060   -5.9898    0.0000 C   0  0  2  0  0  0
    3.9044   -5.2443    0.0000 O   0  0
    6.5047   -5.2376    0.0000 C   0  0
    7.8053   -5.9849    0.0000 O   0  0
    6.5120   -8.2384    0.0000 O   0  0
    6.5150   -9.7392    0.0000 C   0  0
    5.2173  -10.4914    0.0000 O   0  0
    7.8159  -10.4878    0.0000 C   0  0
    7.8189  -11.9886    0.0000 C   0  0
    9.1197  -12.7372    0.0000 C   0  0
    9.1250  -14.2372    0.0000 C   0  0
   10.4266  -14.9828    0.0000 C   0  0
   11.7230  -14.2283    0.0000 C   0  0
   11.7179  -12.7283    0.0000 C   0  0
   10.4163  -11.9828    0.0000 C   0  0
   13.0246  -14.9738    0.0000 O   0  0
   10.4317  -16.4827    0.0000 O   0  0
    3.9169   -9.7451    0.0000 O   0  0
    2.6186  -10.4982    0.0000 C   0  0  1  0  0  0
    2.6185  -11.9982    0.0000 C   0  0  1  0  0  0
    1.3195  -12.7482    0.0000 C   0  0  2  0  0  0
    0.0205  -11.9982    0.0000 C   0  0  1  0  0  0
    0.0205  -10.4982    0.0000 C   0  0  2  0  0  0
    1.3195   -9.7482    0.0000 O   0  0
   -1.2808   -9.7505    0.0000 C   0  0
   -2.5788  -10.5023    0.0000 O   0  0
   -1.2786  -12.7482    0.0000 O   0  0
    1.3195  -14.2482    0.0000 O   0  0
    3.9176  -12.7482    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 25 30  1  0
 12 31  1  6
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 36 38  1  1
 38 39  1  0
 35 40  1  6
 34 41  1  1
 33 42  1  6
 11 43  1  1
  4 44  1  0
  3 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20701

> <plate>
PLATE 014

> <well>
A5

> <supplier_cmpd_name>
Plantamajoside

> <ctcr_id>
13231

> <supplier_cmpd_id>
T3409

> <smiles>
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Plantamajoside,104777-68-6,104777686,Y0160,C10485,C29H36O16,AC1NQZ35,Plantamoside,"Purpureaside A",Purpureasid-A,PurpureasidA,CHEBI:8256,HY-N0031,HYN0031,ZINC8234348,MFCD20527298,s9077,AKOS030632861,
CCG-270318,CCG270318,AK553986,CS-0007099,CS0007099,Q-100957,Q100957,Q27108018,T3409}

> <pdid>
PD056614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281788}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 16  0  0  1  0            999 V2000
    6.3990    0.7519    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -1.2948    3.7516    0.0000 O   0  5
   -3.8926    3.7566    0.0000 O   0  0
   -2.5923    4.5039    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16  4  1  0
 16 17  1  1
M  CHG  2   1   1  11  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20702

> <plate>
PLATE 014

> <well>
A6

> <supplier_cmpd_name>
N-Sulfo-glucosamine sodium salt

> <ctcr_id>
13232

> <supplier_cmpd_id>
T3244

> <smiles>
[Na+].OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DGlucosamine 2sufate sodium salt",2-(Sodiosulfoamino)-2-deoxy-D-glucopyranose,2(Sodiosulfoamino)2deoxyDglucopyranose,T3244,"N-Sulfo-glucosamine sodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{91659017}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.3334   -2.8610    0.0000 O   0  0
   -0.9165   -1.5793    0.0000 C   0  0
   -0.3115   -2.3755    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -3.8990    0.7562    0.0000 C   0  0  1  0  0  0
   -5.1976    1.5069    0.0000 C   0  0  1  0  0  0
   -6.4972    0.7578    0.0000 C   0  0  2  0  0  0
   -6.4981   -0.7422    0.0000 C   0  0  1  0  0  0
   -5.1996   -1.4931    0.0000 C   0  0  2  0  0  0
   -3.9001   -0.7439    0.0000 O   0  0
   -5.2037   -2.9939    0.0000 C   0  0
   -6.5043   -3.7412    0.0000 O   0  0
   -7.7977   -1.4914    0.0000 O   0  0
   -7.7957    1.5086    0.0000 O   0  0
   -5.1967    3.0069    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  8 10  1  6
  9 11  1  1
 11 12  1  0
  7 13  1  6
  4 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  6
 21 22  1  0
 18 23  1  1
 17 24  1  6
 16 25  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20703

> <plate>
PLATE 014

> <well>
A7

> <supplier_cmpd_name>
Catalpol

> <ctcr_id>
13233

> <supplier_cmpd_id>
T2780

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]1[C@@]2(O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Catalpol,2415-24-9,2415249,Catalpinoside,CHEMBL513223,CHEBI:69797,De(p-hydroxybenzoyl)catalposide,De(phydroxybenzoyl)catalposide,UNII-JCX5L7JIC2,UNIIJCX5L7JIC2,JCX5L7JIC2,"Catalposide, des-p-hydroxyb
enzoyl-","Catalposide, desphydroxybenzoyl","EINECS 219-324-0","EINECS 2193240",SCHEMBL420515,"Catalpol, >=96 (HPLC)",DTXSID60178850,HY-N0820,HYN0820,ZINC8234298,T2780}

> <pdid>
PD052398

> <targets>
{Others,HBV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{91520}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.6808    3.6066    0.0000 C   0  0
   -0.8149    3.7198    0.0000 C   0  0
   -0.3165    2.3828    0.0000 C   0  0
   -1.2541    1.3094    0.0000 C   0  0
   -2.6490    1.5754    0.0000 C   0  0
   -3.1296    2.8988    0.0000 C   0  0
   -2.2098    3.9858    0.0000 C   0  0
   -2.4163    5.3587    0.0000 C   0  0
   -1.1176    5.9764    0.0000 C   0  0
   -0.8450    7.4515    0.0000 O   0  0
   -0.1336    4.9439    0.0000 O   0  0
   -0.8888    5.3121    0.0000 C   0  0
   -0.1294    6.6066    0.0000 O   0  0
    1.3714    6.5972    0.0000 C   0  0
    2.1128    5.2932    0.0000 O   0  0
    2.1308    7.8917    0.0000 C   0  0
    1.3926    9.1975    0.0000 C   0  0
    2.1542   10.4897    0.0000 C   0  0
    3.6541   10.4763    0.0000 C   0  0
    4.3925    9.1705    0.0000 C   0  0
    3.6308    7.8783    0.0000 C   0  0
   -1.7957    2.5426    0.0000 O   0  0
   -2.8393    1.4640    0.0000 C   0  0
   -2.4284    0.0212    0.0000 C   0  0
   -3.4723   -1.0559    0.0000 C   0  0
   -4.9271   -0.6905    0.0000 C   0  0
   -5.3380    0.7521    0.0000 C   0  0
   -4.2941    1.8293    0.0000 O   0  0
   -6.7929    1.1207    0.0000 C   0  0
   -7.2018    2.5639    0.0000 O   0  0
   -5.9710   -1.7677    0.0000 O   0  0
   -3.0614   -2.4986    0.0000 O   0  0
   -1.4586   -0.2224    0.0000 O   0  0
   -0.9280    0.3641    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 25 32  1  0
 24 33  1  0
  4 34  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20704

> <plate>
PLATE 014

> <well>
A8

> <supplier_cmpd_name>
Albiflorin

> <ctcr_id>
13234

> <supplier_cmpd_id>
T6S1653

> <smiles>
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Albiflorin,39011-90-0,39011900,DB-050344,DB050344,T6S1653}

> <pdid>
PD012061

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{15558589}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20705

> <plate>
PLATE 014

> <well>
A9

> <supplier_cmpd_name>
Valpramide

> <ctcr_id>
10976

> <supplier_cmpd_id>
T0355

> <smiles>
CCCC(CCC)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"epoxide hydolase inhibitor"}

> <synonyms>
{Valpromide,2-PROPYLPENTANAMIDE,2PROPYLPENTANAMIDE,2430-27-5,2430275,Depamide,Dipropylacetamide,Valpramide,"2,2-Di-n-propylacetamide","2,2Dinpropylacetamide","Pentanamide, 2-propyl-","Pentanamide, 2pr
opyl",2-Propylpentamide,2Propylpentamide,2-Propylvaleramide,2Propylvaleramide,2-Ethylvaleramide,2Ethylvaleramide,"Propyl-2 valeramide","Propyl2 valeramide",Depamid,"Valeramide, 2-propyl-","Valeramide,
 2propyl",Val,T0355}

> <pdid>
PD006915

> <targets>
{2-epoxide hydrolase,Limonene-1,Epoxide Hydrolase,HSV}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71113}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    4.0768    1.4822    0.0000 C   0  0  2  0  0  0
    4.0211    2.9794    0.0000 O   0  0
    2.6947    3.6818    0.0000 C   0  0
    1.4242    2.8845    0.0000 O   0  0
    2.6389    5.1816    0.0000 C   0  0
    1.6350    6.2962    0.0000 C   0  0
    2.0982    7.7229    0.0000 C   0  0
    3.5653    8.0351    0.0000 C   0  0
    4.5693    6.9206    0.0000 C   0  0
    4.1061    5.4939    0.0000 C   0  0
    4.0285    9.4618    0.0000 O   0  0
    1.0914    8.8359    0.0000 O   0  0
   -0.3753    8.5216    0.0000 C   0  0
    5.3203    0.6434    0.0000 C   0  0  1  0  0  0
    4.9069   -0.7985    0.0000 C   0  0  1  0  0  0
    6.3239   -0.5411    0.0000 O   0  0
    6.2442   -0.0950    0.0000 C   0  0
    6.3168    1.4032    0.0000 O   0  0
    3.4086   -0.8506    0.0000 C   0  0  2  0  0  0
    2.8955    0.5590    0.0000 C   0  0  1  0  0  0
    1.4183    0.8195    0.0000 C   0  0
    0.4542   -0.3296    0.0000 C   0  0
    0.9672   -1.7392    0.0000 O   0  0
    2.4444   -1.9996    0.0000 C   0  0  1  0  0  0
    2.9548   -3.4110    0.0000 O   0  0
    1.9885   -4.5593    0.0000 C   0  0  1  0  0  0
    2.4966   -5.9707    0.0000 C   0  0  1  0  0  0
    1.5284   -7.1164    0.0000 C   0  0  2  0  0  0
    0.0521   -6.8508    0.0000 C   0  0  1  0  0  0
   -0.4561   -5.4395    0.0000 C   0  0  2  0  0  0
    0.5121   -4.2938    0.0000 O   0  0
   -1.9337   -5.1769    0.0000 C   0  0
   -2.9002   -6.3240    0.0000 O   0  0
   -0.9160   -7.9966    0.0000 O   0  0
    2.0366   -8.5277    0.0000 O   0  0
    3.9729   -6.2363    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 14 16  1  6
 15 17  1  1
 17 18  1  0
 19 15  1  1
 19 20  1  0
 20  1  1  0
 20 21  1  1
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20706

> <plate>
PLATE 014

> <well>
A10

> <supplier_cmpd_name>
Picroside II

> <ctcr_id>
13235

> <supplier_cmpd_id>
T2817

> <smiles>
[C@@H]1(OC(=O)c2cc(c(cc2)O)OC)[C@H]2[C@@](O2)(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picroside II","Vanilloyl catalpol",39012-20-9,39012209,UNII-XX0PFP9RVI,UNIIXX0PFP9RVI,XX0PFP9RVI,6-Vanilloylcatalpol,6Vanilloylcatalpol,1961245-47-5,1961245475,Ampicoside,"EINECS 254-247-6","EINECS 
2542476",C23H28O13,"AMPHICOSIDE II",CHEMBL510404,MEGxp0_001244,MEGxp0001244,MEGxp0-001244,"MEGxp0 001244",ACon1_001520,ACon1001520,ACon1-001520,"ACon1 001520",DTXSID30904845,ZINC8382348,s3765,AKO,T281
7}

> <pdid>
PD056263

> <targets>
{Others,Apoptosis,Influenza Virus,NF-ºB,Reactive Oxygen Species}

> <classes>
{Immunology/Inflammation,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11944602}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.1247   -2.0836    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
   -4.0116   -3.2949    0.0000 C   0  0
   -3.4064   -4.6683    0.0000 C   0  0
   -4.1675   -5.9460    0.0000 C   0  0
   -3.1657   -7.0625    0.0000 N   0  0
   -1.7944   -6.4548    0.0000 C   0  0
   -1.9485   -4.9628    0.0000 N   0  0
   -3.7308   -0.7102    0.0000 N   0  0
   -2.8447    0.5012    0.0000 C   0  0
   -1.8506    0.3932    0.0000 O   0  0
   -3.4499    1.8746    0.0000 C   0  0  2  0  0  0
   -2.6888    3.1523    0.0000 C   0  0
   -3.6906    4.2688    0.0000 C   0  0
   -5.0619    3.6611    0.0000 C   0  0
   -6.3597    4.4134    0.0000 O   0  0
   -4.9078    2.1691    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20707

> <plate>
PLATE 014

> <well>
A11

> <supplier_cmpd_name>
Protirelin

> <ctcr_id>
11289

> <supplier_cmpd_id>
T6956

> <smiles>
O=C(N)[C@@H]3CCCN3C(=O)[C@H](Cc1cncn1)NC(=O)[C@@H]2CCC(=O)N2

> <pd_targets>
{THRB,TRHR,MLNR,TRH-R2}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Nuclear receptor","Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor
 subfamily 1 group A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1A. Thyroid hormone receptors","Thyrotropin-releasing hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction","Post-translational protein modification","Signaling by GPCR",SUMOylation,"GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","Class A/1 (
Rhodopsin-like receptors)","SUMOylation of intracellular receptors","Peptide ligand-binding receptors"}

> <broad_targets>
{TRHR}

> <broad_moa>
{"thyrotropin releasing hormone receptor agonist"}

> <synonyms>
{protirelin,Thyroliberin,24305-27-9,24305279,Lopremone,"Thyrotropin-releasing hormone","Thyrotropinreleasing hormone",Rifathyroin,"Synthetic TRH",Thypinone,"Thyrotropin releasing hormone","TSH-releasi
ng factor","TSHreleasing factor","TSH-releasing hormone","TSHreleasing hormone",TRH,"Thyrotropic-releasing factor","Thyrotropicreleasing factor",Thyrotropin-re,Thyrotropinre,T6956,Protirelin}

> <pdid>
PD000196

> <targets>
{"Thyroid hormone receptor"}

> <classes>
{Others}

> <pubchem_cids>
{638678}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 K   0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20709

> <plate>
PLATE 014

> <well>
A13

> <supplier_cmpd_name>
Potassium sorbate

> <ctcr_id>
13237

> <supplier_cmpd_id>
T4807

> <smiles>
[K+].C\C=C\C=C\C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"POTASSIUM SORBATE",24634-61-5,24634615,"Sorbic acid potassium salt","Potassium 2,4-hexadienoate","Potassium 2,4hexadienoate",590-00-1,590001,"Potassium (E,E)-sorbate","Potassium (E,E)sorbate","potas
sium (2E,4E)-hexa-2,4-dienoate","potassium (2E,4E)hexa2,4dienoate","Potassium (E,E)-hexa-2,4-dienoate","Potassium (E,E)hexa2,4dienoate",UNII-1VPU26JZZ4,UNII1VPU26JZZ4,"Potassium (E",E)-2,E)2,4-,4,T480
7,"Potassium sorbate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23676745}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    1.8309    3.3305    0.0000 O   0  0
    4.3738    2.7955    0.0000 O   0  0
    4.6835    4.2632    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20710

> <plate>
PLATE 014

> <well>
A14

> <supplier_cmpd_name>
(±)-Methyl Jasmonate

> <ctcr_id>
13238

> <supplier_cmpd_id>
T4900

> <smiles>
CCC=CCC1C(CC(=O)OC)CCC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"¡À)METHYL JASMONAT","Methyl jasmonate",39924-52-2,39924522,"Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester","Cyclopentaneacetic acid, 3oxo2(2pentenyl), methyl ester","methyl 2-(3-oxo-2
-pent-2-enylcyclopentyl)acetate","methyl 2(3oxo2pent2enylcyclopentyl)acetate",1211-29-6,1211296,"Jasmonic acid methyl ester","Cyclopentaneacetic acid",3-oxo-2-(2-penten-1-yl,3oxo2(2penten1yl,T4900,"(±
)-Methyl Jasmonate"}

> <pdid>
PD020809

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62388}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    5.1007    1.1258    0.0000 N   0  0
    6.4000    1.8754    0.0000 C   0  0
    7.7000    1.1254    0.0000 C   0  0
    9.0000    1.8754    0.0000 C   0  0
   10.2999    1.1254    0.0000 C   0  0
   11.5999    1.8754    0.0000 N   0  0
   12.8999    1.1254    0.0000 C   0  0
   14.1992    1.8750    0.0000 N   0  0
   12.8999   -0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20711

> <plate>
PLATE 014

> <well>
A15

> <supplier_cmpd_name>
Agmatine sulfate salt

> <ctcr_id>
13239

> <supplier_cmpd_id>
T4808

> <smiles>
OS(O)(=O)=O.NCCCCN=C(N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Agmatine sulfate",2482-00-0,2482000,"1-(4-Aminobutyl)guanidine sulfate","1(4Aminobutyl)guanidine sulfate","1-Amino-4-guanidinobutane sulfate salt","1Amino4guanidinobutane sulfate salt","Agmatine sul
fate salt","(4-Aminobutyl)guanidinium sulphate","(4Aminobutyl)guanidinium sulphate","Agmatine  sulfate",UNII-RU0176QL8I,UNIIRU0176QL8I,Guanidine,(4-aminobutyl)-,(4aminobutyl),T4808}

> <pdid>

> <targets>
{"imidazoline receptor","NO synthase"}

> <classes>
{Others}

> <pubchem_cids>
{2794990}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2  12   1  14  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20712

> <plate>
PLATE 014

> <well>
A16

> <supplier_cmpd_name>
Nitroxoline

> <ctcr_id>
10917

> <supplier_cmpd_id>
T0400

> <smiles>
Oc1c2ncccc2c(cc1)[N+](=O)[O-]

> <pd_targets>
{HTT,PTGS2,BRD4,RORC,DNAB,RECA,TGR,ALOX12,ALD,MAPT,ALDH1A1,COMT,METAP2,CASP6,CTSB,KDM4E,HSP90AA1,APE1,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Other nuclear protein",Oxidoreductase,Reader,"Nuclear receptor",Transferase,Protease,Eraser,Brom
odomain,"Nuclear hormone receptor subfamily 1","Metallo protease","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Metallo protease MG clan","Cysteine protease 
CD clan","Cysteine protease CA clan","Jumonji domain-containing","Metallo protease MH clan","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M24A subfamily","Cysteine protease
 C14 family","Cysteine protease C1A family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Catecholamine turnover","Peptidases and proteinases","Heat shock proteins",C
yclooxygenase,"Enzymatic bromodomain-containing proteins","1F. Retinoic acid-related orphans",Lipoxygenases,"MG: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","CA: Cysteine (C) Peptidases","1.
14.11.- Histone demethylases","Bromodomain kinase (BRDK) family","M24: Methionyl aminopeptidase","C14: Caspase","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Neuronal System","Signal Transduction","Immune System","Cell Cycle","RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease"
,"Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Innate Immune System",Mitotic,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators 
(SPMs)","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Neurotransmitter clearance","GPCR downstream signalling","To
ll-like Receptor Cascades","Mitotic G2-G2/M phases","M Phase","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Potential therapeutics for SARS","Transcriptional regulation by 
RUNX3","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Dopamine clearance from the synaptic cleft","G alpha (i) signalling events","Transcriptional Regulation by TP53","Tra
fficking and processing of endosomal TLR","G2/M Transition","Mitotic Metaphase and Anaphase","Regulation of MECP2 expression and activity","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Respons
e and Cell Migration","Post NMDA receptor activation events","Enzymatic degradation of dopamine by COMT","Visual phototransduction","TP53 Regulates Transcription of Cell Death Genes","Centrosome matur
ation","Mitotic Anaphase","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","The phototransduction cascade","TP53 Regulates Transcription of Caspase Activators and Ca
spases","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly",Inactivation,"recovery and regulation of the phototransduction cascad
e","Loss of Nlp from mitotic centrosomes","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{METAP2}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{NITROXOLINE,5-nitroquinolin-8-ol,5nitroquinolin8ol,4008-48-4,4008484,8-Hydroxy-5-nitroquinoline,8Hydroxy5nitroquinoline,5-Nitro-8-hydroxyquinoline,5Nitro8hydroxyquinoline,5-Nitro-8-quinolinol,5Nitro8
quinolinol,Nitroxolin,5-Nitrox,5Nitrox,Noxibiol,"8-Quinolinol, 5-nitro-","8Quinolinol, 5nitro",5-Nitroxine,5Nitroxine,5-Nitroks,5Nitroks,5-NOK,5NOK,Nibiol,Noxin,5-Nitro-8-oxyquinoline,5Nitro8oxyquinol
ine,Ni,T0400,Nitroxoline}

> <pdid>
PD000164

> <targets>
{Fe2+/Zn2+ ions,Antibiotic,Autophagy,Bacterial}

> <classes>
{Others,Anti-infection,Autophagy}

> <pubchem_cids>
{19910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    0.4281   -3.2466    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 Cl  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20713

> <plate>
PLATE 014

> <well>
A17

> <supplier_cmpd_name>
Laquinimod

> <ctcr_id>
5404

> <supplier_cmpd_id>
T6561

> <smiles>
CCN(C(=O)C1=C(O)c2c(Cl)cccc2N(C)C1=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CXCL2}

> <broad_moa>
{immunosuppressant}

> <synonyms>
{Laquinimod,248281-84-7,248281847,ABR-215062,ABR215062,"ABR 215062","CIVENTICHEM CV-4057","CIVENTICHEM CV4057",UNII-908SY76S4G,UNII908SY76S4G,248282-07-7,248282077,"Laquinimod (ABR-215062)","Laquinimo
d (ABR215062)",908SY76S4G,C19H17ClN2O3,MFCD08689859,"Laquinimod (INN)",SMR004701305,Lanquinimod,CIVENTICHEM,cc-96,cc96,ABR-2,ABR2,T6561,S2787}

> <pdid>
PD010572

> <targets>
{Others,Apoptosis,NF-ºB}

> <classes>
{Others,Apoptosis,NF-ºB}

> <pubchem_cids>
{54677946}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  1  0
 25 30  1  1
 24 31  1  6
 23 32  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20714

> <plate>
PLATE 014

> <well>
A18

> <supplier_cmpd_name>
Glycitin

> <ctcr_id>
13240

> <supplier_cmpd_id>
T2820

> <smiles>
COc1c(cc2c(c1)c(=O)c(co2)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{ALDH1A1,SMN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","Biological oxidations","Metabolism of non-coding RNA","Phase I - Functionalization of compounds","snRNP Assembly","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Glycitin,40246-10-4,40246104,"Glycitein 7-O-glucoside","Glycitein 7Oglucoside",UNII-G2S44P62XC,UNIIG2S44P62XC,G2S44P62XC,"3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside","
3(4hydroxyphenyl)6methoxy4oxo4Hchromen7yl betaDglucopyranoside",Glycitein-7-beta-O-glucoside,Glycitein7betaOglucoside,"4',7-dihydroxy-6-methoxyisoflavone-7-d-glucoside","4',7dihydroxy6methoxyisoflavon
e7dglucoside",SCHEMBL62443,BID,T2820}

> <pdid>
PD019231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{187808}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   11.5943    0.0029    0.0000 C   0  0
   10.2963   -0.7489    0.0000 O   0  0
    8.9950   -0.0012    0.0000 C   0  0
    8.9950    1.4988    0.0000 C   0  0
    7.6960    2.2488    0.0000 C   0  0
    6.3969    1.4988    0.0000 C   0  0
    5.0979    2.2488    0.0000 O   0  0
    6.3970   -0.0012    0.0000 C   0  0
    7.6960   -0.7512    0.0000 C   0  0
    7.6960   -2.2520    0.0000 C   0  0
    6.3974   -3.0028    0.0000 C   0  0
    8.9953   -3.0016    0.0000 C   0  0
    7.6967   -3.7520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20715

> <plate>
PLATE 014

> <well>
A19

> <supplier_cmpd_name>
Butylated hydroxyanisole

> <ctcr_id>
13241

> <supplier_cmpd_id>
T0787

> <smiles>
COc1ccc(O)c(c1)C(C)(C)C.COc1ccc(O)cc1C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Butylhydroxyanisole,2(3)-tert-Butyl-4-methoxyphenol,2(3)tertButyl4methoxyphenol,Embanox,2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol,2tertbutyl4methoxyphenol;3tertbutyl4methoxyphenol,Pro
tex,UNII-REK4960K2U,UNIIREK4960K2U,SCHEMBL30330,REK4960K2U,2(3)-t-butyl-4-methoxyphenol,2(3)tbutyl4methoxyphenol,CHEMBL4296740,2-tert-butyl-4-meth,2tertbutyl4meth,T0787,"Butylated hydroxyanisole"}

> <pdid>
PD012031

> <targets>
{Others,Ferroptosis,Reactive Oxygen Species}

> <classes>
{Others,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{24667}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20716

> <plate>
PLATE 014

> <well>
A20

> <supplier_cmpd_name>
Ethyl ferulate

> <ctcr_id>
13242

> <supplier_cmpd_id>
T2821

> <smiles>
CCOC(=O)/C=C/c1cc(c(cc1)O)OC

> <pd_targets>
{MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl ferulate",4046-02-0,4046020,"Ferulic acid ethyl ester","Ethyl 4'-hydroxy-3'-methoxycinnamate","Ethyl 4'hydroxy3'methoxycinnamate","ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate","ethyl 3(4hydrox
y3methoxyphenyl)acrylate","(E)-Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate","(E)Ethyl 3(4hydroxy3methoxyphenyl)acrylate","Ethyl 4-hydroxy-3-methoxycinnamate","Ethyl 4hydroxy3methoxycinnamate",UNII-5B8
915U,UNII5B8915U,T2821}

> <pdid>
PD019658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{736681}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
   -3.2310   -3.4430    0.0000 Cl  0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -4.7631    0.0874    0.0000 Cl  0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 Cl  0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1591   -0.5419    0.0000 C   0  0
    1.3496   -1.4544    0.0000 Cl  0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.3219   -3.6973    0.0000 C   0  0
    0.1657   -3.8898    0.0000 Cl  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 Cl  0  0
   -2.2326    1.5124    0.0000 Cl  0  0
   -5.7497   -3.2312    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14  2  1  0
 14 15  1  0
 14 16  1  0
  3 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20717

> <plate>
PLATE 014

> <well>
A21

> <supplier_cmpd_name>
Alodan

> <ctcr_id>
11310

> <supplier_cmpd_id>
T1380

> <smiles>
Cl[C@]12C(=C(Cl)[C@](Cl)(C(CCl)C1CCl)C2(Cl)Cl)Cl

> <pd_targets>
{KMT2A,MEN1}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alodan,UNII-689LUC5Q4D,UNII689LUC5Q4D,Alodane,689LUC5Q4D,2550-75-6,2550756,"Alodan (pesticide)","Hercules 426","NSC 41891","Alodan (VAN)","Chlorbicyclen (ISO)","Caswell No. 477A","1,2,3,4,7,7-Hexachl
oro-5,6-bis(chloromethyl)-2-norbornene","1,2,3,4,7,7Hexachloro5,6bis(chloromethyl)2norbornene","CCRIS 1462",2,3-Bis(chlorometh,3Bis(chlorometh,T1380}

> <pdid>
PD055639

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92043635}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
   -0.9364    3.3479    0.0000 H   0  0
   -0.8361    2.3530    0.0000 C   0  0  2  0  0  0
   -2.0786    2.9000    0.0000 C   0  0
   -3.1729    2.0764    0.0000 C   0  0
   -3.0340    0.7297    0.0000 C   0  0  2  0  0  0
   -1.7915    0.1827    0.0000 C   0  0
   -0.6713    0.9752    0.0000 C   0  0  1  0  0  0
   -0.4941   -1.3179    0.0000 C   0  0
   -2.7414   -1.4361    0.0000 C   0  0
   -3.6985   -2.5911    0.0000 C   0  0
    0.5546    0.4355    0.0000 C   0  0
    1.6489    1.2591    0.0000 C   0  0
    1.5100    2.6057    0.0000 C   0  0  2  0  0  0
    2.4252    2.2028    0.0000 H   0  0
    2.5970    3.4128    0.0000 C   0  0  1  0  0  0
    1.6921    3.8384    0.0000 C   0  0
    2.4581    4.7594    0.0000 C   0  0
    1.2321    5.2991    0.0000 C   0  0
    0.1120    4.5067    0.0000 C   0  0
    0.2840    3.1454    0.0000 C   0  0  1  0  0  0
    0.3928    2.1513    0.0000 C   0  0
    3.7683    4.3174    0.0000 C   0  0
    3.5303    5.7984    0.0000 O   0  0
    5.1701    3.7835    0.0000 O   0  0
   -2.3427    2.0555    0.0000 O   0  0
   -3.1628    3.3125    0.0000 C   0  0  2  0  0  0
   -2.4939    4.6550    0.0000 O   0  0
   -3.3216    5.9060    0.0000 C   0  0  2  0  0  0
   -2.6490    7.2476    0.0000 C   0  0
   -1.1516    7.3369    0.0000 O   0  0
   -4.8188    5.8146    0.0000 C   0  0  1  0  0  0
   -5.6466    7.0656    0.0000 O   0  0
   -5.4883    4.4723    0.0000 C   0  0  2  0  0  0
   -6.9856    4.3810    0.0000 O   0  0
   -4.6606    3.2214    0.0000 C   0  0  1  0  0  0
   -5.3335    1.8798    0.0000 O   0  0
   -6.8317    1.7909    0.0000 C   0  0  2  0  0  0
   -7.6550    3.0449    0.0000 O   0  0
   -9.1525    2.9590    0.0000 C   0  0  2  0  0  0
   -9.9735    4.2154    0.0000 C   0  0
   -9.2972    5.5542    0.0000 O   0  0
   -9.8269    1.6192    0.0000 C   0  0  1  0  0  0
  -11.3244    1.5333    0.0000 O   0  0
   -9.0038    0.3652    0.0000 C   0  0  2  0  0  0
   -9.6782   -0.9747    0.0000 O   0  0
   -7.5062    0.4511    0.0000 C   0  0  1  0  0  0
   -6.9575   -0.3849    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 13  1  0
 20 21  1  1
 15 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 26  1  0
 35 36  1  6
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 37  1  0
 46 47  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20718

> <plate>
PLATE 014

> <well>
A22

> <supplier_cmpd_name>
steviolbioside

> <ctcr_id>
13243

> <supplier_cmpd_id>
T4964

> <smiles>
[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Steviolbioside,41093-60-1,41093601,UNII-07GV37SOFN,UNII07GV37SOFN,07GV37SOFN,(-)-Steviolbioside,()Steviolbioside,"CCRIS 6025",CHEBI:145030,HY-N2547,HYN2547,s9226,AKOS037514896,CCG-270321,CCG270321,DB
12434,CS-0022819,CS0022819,Q27236306,T4964,steviolbioside}

> <pdid>
PD058059

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16401639}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.1651    1.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0
    9.1002    5.2361    0.0000 C   0  0
    9.1002    3.7361    0.0000 C   0  0
    7.8011    2.9861    0.0000 C   0  0
    7.8012    1.4861    0.0000 N   0  0
    7.8042    7.4869    0.0000 C   0  0
    9.1043    8.2351    0.0000 N   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5970    1.9950    0.0000 O   0  0
   12.9050    4.5127    0.0000 O   0  0
   12.9050    3.0127    0.0000 S   0  0
   12.9050    1.5127    0.0000 O   0  0
   11.6057    2.2632    0.0000 O   0  0
   14.2043    2.2632    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  1
  9 11  1  0
  6 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 19 30  1  0
 30 13  1  0
 30 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20719

> <plate>
PLATE 014

> <well>
B3

> <supplier_cmpd_name>
Sisomicin Sulfate

> <ctcr_id>
1522

> <supplier_cmpd_id>
T1219

> <smiles>
CN[C@H]1[C@@H](O)[C@@H](OC[C@@]1(C)O)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sisomicin sulfate",53179-09-2,53179092,CHEMBL2104891,HMS2096F13,HMS3713F13,MFCD00058308,2C19H37N5O7.5H2SO4,AKOS025310121,CCG-220506,CCG220506,K-9649,K9649,179S092,Prestw-506}

> <pdid>
PD013115

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24721103}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20720

> <plate>
PLATE 014

> <well>
B4

> <supplier_cmpd_name>
Lactose

> <ctcr_id>
6640

> <supplier_cmpd_id>
T0586

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    1.2883   -8.2548    0.0000 O   0  0
    2.5878   -7.5056    0.0000 C   0  0
    2.5888   -6.0056    0.0000 C   0  0
    3.8883   -5.2564    0.0000 C   0  0
    5.1869   -6.0073    0.0000 C   0  0
    5.1859   -7.5073    0.0000 C   0  0
    6.4845   -8.2581    0.0000 O   0  0
    3.8864   -8.2565    0.0000 C   0  0
    3.8854   -9.7565    0.0000 O   0  0
    3.8923   -3.7555    0.0000 C   0  0
    2.5951   -3.0025    0.0000 O   0  0
    5.1936   -3.0078    0.0000 O   0  0
    5.1976   -1.5070    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7578    0.0000 C   0  0  1  0  0  0
    7.7957   -1.5086    0.0000 O   0  0
    6.4981    0.7422    0.0000 C   0  0  1  0  0  0
    7.7977    1.4914    0.0000 O   0  0
    5.1996    1.4930    0.0000 C   0  0  1  0  0  0
    5.2037    2.9939    0.0000 C   0  0
    6.5043    3.7412    0.0000 O   0  0
    3.9001    0.7439    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 27  1  0
 34 35  1  0
 35 36  1  0
 36 24  2  3
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 37  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20721

> <plate>
PLATE 014

> <well>
B5

> <supplier_cmpd_name>
2''-O-Galloylhyperin

> <ctcr_id>
13244

> <supplier_cmpd_id>
T6S0920

> <smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]5OC=2C(=O)c4c(O)cc(O)cc4OC=2c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{''OGALLOYLHYPERI,53209-27-1,53209271,2''-Galloylhyperin,2''Galloylhyperin,2'-O-galloylhyperin,2'Ogalloylhyperin,2-O-Galloylhyperin,2OGalloylhyperin,2''-O-Galloylhyperin,2''OGalloylhyperin,"Quercetin 
3-beta-galactoside-2''-gallate","Quercetin 3betagalactoside2''gallate",CHEMBL505880,C28H24O16,Q-100605,Q100605,Quercetin-3-O-(2'-galloyl)-beta-D-galactopyranoside,Quercetin3O(2'galloyl)betaDgalactopyr
anoside,DTXSID50971993,HY,T6S0920}

> <pdid>
PD086915

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6453359}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    5.1970    0.0064    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0031   -1.5053    0.0000 C   0  0
   -1.2990   -0.7607    0.0000 C   0  0
   -1.3052    0.7393    0.0000 C   0  0  2  0  0  0
   -0.0092    1.4946    0.0000 C   0  0  1  0  0  0
    1.2929    0.7500    0.0000 C   0  0  1  0  0  0
    2.5880    1.5084    0.0000 O   0  0
    2.5797    3.0092    0.0000 C   0  0  1  0  0  0
    3.8730    3.7691    0.0000 C   0  0  2  0  0  0
    5.1777    3.0290    0.0000 O   0  0
    3.8616    5.2691    0.0000 C   0  0  1  0  0  0
    5.1549    6.0289    0.0000 O   0  0
    2.5569    6.0092    0.0000 C   0  0  2  0  0  0
    2.5456    7.5092    0.0000 O   0  0
    1.2636    5.2494    0.0000 C   0  0  2  0  0  0
    1.2750    3.7495    0.0000 O   0  0
   -0.0403    5.9926    0.0000 C   0  0
   -0.0495    7.4926    0.0000 O   0  0
   -0.0154    2.9946    0.0000 O   0  0
   -2.6073    1.4840    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  6
 20 21  1  0
  8 22  1  6
  7 23  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20722

> <plate>
PLATE 014

> <well>
B6

> <supplier_cmpd_name>
Griffonin

> <ctcr_id>
13245

> <supplier_cmpd_id>
T3784

> <smiles>
C(#N)/C=C\1/C=C[C@H]([C@@H]([C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lithospermoside,Griffonin,63492-69-3,63492693,LITHOSPRMOSIDE,C14H19NO8,CHEBI:81324,CHEMBL1817899,SCHEMBL21034847,HY-N0821,HYN0821,MFCD20527295,s9073,ZINC56874786,AKOS037514726,CCG-267800,CCG267800,AC
-30270,AC30270,CS-0009854,CS0009854,Y0129,C17771,Q27155262,T3784}

> <pdid>
PD065244

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10065132}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 S   0  0
   -4.9546    1.9903    0.0000 S   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20723

> <plate>
PLATE 014

> <well>
B7

> <supplier_cmpd_name>
Anethole trithione

> <ctcr_id>
974

> <supplier_cmpd_id>
T1285

> <smiles>
COc1ccc(cc1)C2=CC(=S)SS2

> <pd_targets>
{RORC,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{RESTW122,"Anethole trithione",532-11-6,532116,anetholtrithion,"5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione","5(4Methoxyphenyl)3H1,2dithiole3thione",Sulfarlem,Tiopropen,Trithioanethole,Felviten,Hepor
al,Mucinol,Sulfogal,Tiotrifar,"3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-","3H1,2Dithiole3thione, 5(4methoxyphenyl)","Anethole (trithione)",T1285,Prestw-1223,Anethole-trithione}

> <pdid>
PD012017

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2194}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20724

> <plate>
PLATE 014

> <well>
B8

> <supplier_cmpd_name>
Trimetozine

> <ctcr_id>
1937

> <supplier_cmpd_id>
T0240

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2

> <pd_targets>
{FFP,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{sedative}

> <synonyms>
{TRIMETOZINE,635-41-6,635416,Sedoxazine,Trioxazin,Trioxazine,Trimethoxazine,Trifenoxazin,Opalene,Trimetozin,Triksazin,Trimetozina,Abbott-22370,Abbott22370,"4-(3,4,5-Trimethoxybenzoyl)morpholine","4(3,
4,5Trimethoxybenzoyl)morpholine","Morpholine, 4-(3,4,5-trimethoxybenzoyl)-","Morpholine, 4(3,4,5trimethoxybenzoyl)","PS 2383","NSC 62939",NSC,T0240,1504214,Trimetozine}

> <pdid>
PD001228

> <targets>
{}

> <classes>
{sedative,neurosedative}

> <pubchem_cids>
{12478}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   2   1   9  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20725

> <plate>
PLATE 014

> <well>
B9

> <supplier_cmpd_name>
Trigonelline

> <ctcr_id>
2878

> <supplier_cmpd_id>
T2887

> <smiles>
C[n+]1cccc(c1)C([O-])=O

> <pd_targets>
{AMPC,ALD}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trigonelline,535-83-1,535831,Trigenolline,Caffearine,Gynesine,N-Methylnicotinate,NMethylnicotinate,1-methylpyridinium-3-carboxylate,1methylpyridinium3carboxylate,"Betaine nicotinate",Coffearine,Trigo
nellin,Coffearin,"Betain nicotinate",1-Methylpyridinio-3-carboxylate,1Methylpyridinio3carboxylate,Caffearin,"Nicotinic acid N-m","Nicotinic acid Nm",T2887,1500880,TRIGONELLINE}

> <pdid>
PD001536

> <targets>
{Apoptosis,Endogenous Metabolite,Ferroptosis}

> <classes>
{antihyperglycemic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 O   0  0
   15.5999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20726

> <plate>
PLATE 014

> <well>
B10

> <supplier_cmpd_name>
Traumatic Acid

> <ctcr_id>
13246

> <supplier_cmpd_id>
T4454

> <smiles>
C(CCCCC(=O)O)CCC/C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Traumatic acid",6402-36-4,6402364,"trans-Traumatic acid","transTraumatic acid","Dodec-2-enedioic acid","Dodec2enedioic acid","trans-2-dodecenedioic acid","trans2dodecenedioic acid","2-Dodecenedioic 
acid","2Dodecenedioic acid","2E-dodecenedioic acid","2Edodecenedioic acid","(E)-dodec-2-enedioic acid","(E)dodec2enedioic acid","2-Dodecenedioic acid, (2E)-","2Dodecenedioic acid, (2E)",UNII-L7ND24937
H,UNIIL7ND24937H,TRAUMATICACID,T4454,"Traumatic Acid"}

> <pdid>
PD020635

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5283028}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20727

> <plate>
PLATE 014

> <well>
B11

> <supplier_cmpd_name>
Perillyl alcohol

> <ctcr_id>
3444

> <supplier_cmpd_id>
T3314

> <smiles>
CC(=C)C1CCC(=CC1)CO

> <pd_targets>
{CYP1B1,FTL,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynt
hesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Endogenous sterols","Biosyn
thesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{FNTA}

> <broad_moa>
{"apoptosis stimulant","farnesyltransferase inhibitor"}

> <synonyms>
{536-59-4,536594,"Perilla alcohol",Isocarveol,Perillol,"1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-","1Cyclohexene1methanol, 4(1methylethenyl)",(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol,(4(Pro
p1en2yl)cyclohex1en1yl)methanol,4-Isopropenylcyclohex-1-en-1-ylmethanol,4Isopropenylcyclohex1en1ylmethanol,"Hydrocumin alcohol",p-Mentha-1,pMentha1,8,T3314,1505297,"Perillyl alcohol","PERILLYL ALCOHOL
"}

> <pdid>
PD000959

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{antineoplastic,LD50(rat) 2100 mg/kg po,apoptosis inducer,skin irritant,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10819}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20728

> <plate>
PLATE 014

> <well>
B12

> <supplier_cmpd_name>
Phenethylamine

> <ctcr_id>
1904

> <supplier_cmpd_id>
T2935

> <smiles>
OCCc1ccccc1

> <pd_targets>
{TAAR1,CYP2A5,ADRA1A,HTR2A,HTR1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,CYP2A6,PRSS1,TAAR4,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Trace amine receptor",Enzyme,"Cytochrome P450",Protease,Oxidoreductase,"Cytoc
hrome P450 family 2","Serine protease","Cytochrome P450 family 2A","Serine protease PA clan","Cytochrome P450 2A5","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2A6","Serine protease S1A
 subfamily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Trace amine receptor",Enzymes,"Cytochrome P450","Peptidases and proteinases","1.4.3.13 Lysyl oxidases",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 fam
ily: drug metabolising subset","PA: Serine (S) Peptidases","Orphan and other 7TM receptors","S1: Chymotrypsin","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production","Signal Transduction",Metabolism,"Extracellular matrix organization","Signaling by GPCR","Biological oxidations","Metabolism of vitamins and cofactors","Collagen formation","GPCR
 ligand binding","Phase I - Functionalization of compounds","Metabolism of water-soluble vitamins and cofactors","Assembly of collagen fibrils and other multimeric structures","Class A/1 (Rhodopsin-li
ke receptors)","Cytochrome P450 - arranged by substrate type","Cobalamin (Cbl","vitamin B12) transport and metabolism","Crosslinking of collagen fibrils","Amine ligand-binding receptors",Xenobiotics,A
drenoceptors,"Serotonin receptors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-PHENYLETHANOL,2PHENYLETHANOL,"Phenethyl alcohol","Phenylethyl alcohol",Benzeneethanol,60-12-8,60128,Phenylethanol,"Benzyl carbinol",Phenethanol,"2-Phenylethyl alcohol","2Phenylethyl alcohol",2-PHEN
YL-ETHANOL,beta-Phenylethanol,betaPhenylethanol,2-Phenylethan-1-Ol,2Phenylethan1Ol,"2-Phenethyl alcohol","2Phenethyl alcohol",Benzylm,T0011,T2935,1505398,Phenethylamine,"PHENYLETHYL ALCOHOL"}

> <pdid>
PD000510

> <targets>
{}

> <classes>
{antimicrobial}

> <pubchem_cids>
{6054}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   12.8875   -5.6344    0.0000 Cl  0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    6.4986   -3.7646    0.0000 N   0  0
    7.7995   -3.0176    0.0000 C   0  0
    7.8031   -1.5176    0.0000 C   0  0
    6.5058   -0.7645    0.0000 C   0  0
    5.2050   -1.5114    0.0000 C   0  0
    5.2014   -3.0114    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 C   0  0
    9.0807   -9.7688    0.0000 C   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20729

> <plate>
PLATE 014

> <well>
B13

> <supplier_cmpd_name>
Diperodon hydrochloride

> <ctcr_id>
4205

> <supplier_cmpd_id>
T0325

> <smiles>
Cl.O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3

> <pd_targets>
{AMPC,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{AKOS026749866,"DIPERODON HYDROCHLORIDE",537-12-2,537122,"537 12 2",Diperocaine,Proctodon,"Diperodon (hydrochloride)","Diothane hydrochloride","Diperodon HCl","Diperdon hydrochloride",DSSTox_CID_25324
,DSSToxCID25324,DSSTox-CID-25324,"DSSTox CID 25324",DSSTox-CID-253,DSSToxCID253,T0325,Prestw-300,"Diperodon hydrochloride"}

> <pdid>
PD013144

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57447342,74763964,10830}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20730

> <plate>
PLATE 014

> <well>
B14

> <supplier_cmpd_name>
D-Lactose monohydrate

> <ctcr_id>
6640

> <supplier_cmpd_id>
T5086

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20731

> <plate>
PLATE 014

> <well>
B15

> <supplier_cmpd_name>
Hordenine

> <ctcr_id>
4001

> <supplier_cmpd_id>
T2890

> <smiles>
CN(C)CCc1ccc(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Hordenine,539-15-1,539151,4-(2-(Dimethylamino)ethyl)phenol,4(2(Dimethylamino)ethyl)phenol,Anhaline,"N,N-Dimethyltyramine","N,NDimethyltyramine",4-(2-Dimethylaminoethyl)phenol,4(2Dimethylaminoethyl)ph
enol,Peyocactine,Cactine,Hordenin,Eremursin,"Phenol, 4-(2-(dimethylamino)ethyl)-","Phenol, 4(2(dimethylamino)ethyl)","p-Hydroxy-N,N-dimethylphenethylamine","pHydroxyN,Ndimethylphenethylamine",Eremursi
ne,Anhalin,T2890,S2385}

> <pdid>
PD010732

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68313}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20732

> <plate>
PLATE 014

> <well>
B16

> <supplier_cmpd_name>
3,4,5-Trimethoxyphenol

> <ctcr_id>
5144

> <supplier_cmpd_id>
T2936

> <smiles>
COc1cc(O)cc(OC)c1OC

> <pd_targets>
{ALD,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic si
gnal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of maresin-
like SPMs","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-Trimethoxyphenol","3,4,5Trimethoxyphenol",Antiarol,642-71-7,642717,"Phenol, 3,4,5-trimethoxy-","Phenol, 3,4,5trimethoxy",MFCD00008389,CHEBI:2760,"3,4,5-Trimethoxyphenol, 98.5+","3,4,5Trimethox
yphenol, 98.5+","3,4,5-TRIMETHOXY PHENOL","3,4,5TRIMETHOXY PHENOL","EINECS 211-387-2","EINECS 2113872",Spectrum_000525,Spectrum000525,Spectrum-000525,"Spectrum 000525",SpecPlus_000623,SpecPlus000623,S
pecPlus-000623,"SpecPlus 000623",AI3-38432,AI338432,"1,3,5-trimethoxyphenol","1,3,5trimethoxyphenol",Spectru,T2936,200110,ANTIAROL}

> <pdid>
PD002231

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{69505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
   -6.4924    3.7525    0.0000 O   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -6.4996   -0.7475    0.0000 O   0  0
   -9.0952    0.7566    0.0000 C   0  0
  -10.3931    1.5086    0.0000 C   0  0
  -10.3907    3.0086    0.0000 C   0  0
   -9.0905    3.7566    0.0000 C   0  0
  -11.6885    3.7607    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20733

> <plate>
PLATE 014

> <well>
B17

> <supplier_cmpd_name>
Corylin

> <ctcr_id>
13247

> <supplier_cmpd_id>
T6S0141

> <smiles>
CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C

> <pd_targets>
{FABI}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Corylin,53947-92-5,53947925,"3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one","3(2,2dimethylchromen6yl)7hydroxychromen4one",SCHEMBL1096083,CHEMBL1271888,HY-N0236,HYN0236,BDBM50349976,LMPK12050033
,MFCD20260784,s9298,ZINC13408703,AKOS032948696,CCG-267706,CCG267706,CS-3752,CS3752,FT-0688289,FT0688289,W1716,T6S0141}

> <pdid>
PD078543

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5316097}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    3.8857   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5893   -2.9980    0.0000 C   0  0  2  0  0  0
    1.2876   -3.7435    0.0000 O   0  0
    2.5945   -1.4980    0.0000 C   0  0  1  0  0  0
    3.8962   -0.7525    0.0000 C   0  0  2  0  0  0
    3.8984    0.7484    0.0000 O   0  0
    5.1988    1.4977    0.0000 C   0  0  2  0  0  0
    6.4987    0.7492    0.0000 C   0  0  2  0  0  0
    7.7969    1.5008    0.0000 C   0  0  1  0  0  0
    7.7951    3.0007    0.0000 C   0  0  2  0  0  0
    6.4952    3.7492    0.0000 O   0  0
    5.1969    2.9977    0.0000 C   0  0  1  0  0  0
    3.8975    3.7486    0.0000 C   0  0
    2.5982    2.9992    0.0000 C   0  0
    1.2995    3.7497    0.0000 C   0  0
    1.3001    5.2497    0.0000 C   0  0
    2.5994    5.9992    0.0000 C   0  0
    3.8982    5.2486    0.0000 C   0  0
    5.1975    5.9981    0.0000 O   0  0
    5.1981    7.4981    0.0000 C   0  0
    3.8994    8.2486    0.0000 C   0  0
    2.6000    7.4992    0.0000 C   0  0
    1.3013    8.2497    0.0000 O   0  0
    6.4981    8.2480    0.0000 C   0  0
    7.7981    7.4996    0.0000 C   0  0
    9.0963    8.2511    0.0000 C   0  0
    9.0945    9.7511    0.0000 C   0  0
    7.7946   10.4996    0.0000 C   0  0
    6.4964    9.7480    0.0000 C   0  0
   10.3927   10.5026    0.0000 O   0  0
    0.0013    6.0002    0.0000 O   0  0
    2.5976    1.4992    0.0000 O   0  0
    9.0955    3.7500    0.0000 C   0  0
   10.3944    2.9997    0.0000 O   0  0
    9.0968    0.7523    0.0000 O   0  0
    6.5005   -0.7508    0.0000 O   0  0
    5.1926   -1.5071    0.0000 O   0  0
    5.1873   -3.0071    0.0000 C   0  0  2  0  0  0
    6.4837   -3.7616    0.0000 C   0  0
    1.2981   -0.7435    0.0000 O   0  0
    3.8804   -5.2525    0.0000 O   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 16 31  1  0
 14 32  1  0
 10 33  1  6
 33 34  1  0
  9 35  1  1
  8 36  1  6
  5 37  1  0
 37 38  1  0
 38  1  1  0
 38 39  1  6
  4 40  1  6
  1 41  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20734

> <plate>
PLATE 014

> <well>
B18

> <supplier_cmpd_name>
Vitexin-2''-O-rhamnoside

> <ctcr_id>
13248

> <supplier_cmpd_id>
T3671

> <smiles>
[C@@H]1([C@H](O)[C@@H]([C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2c2c(cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)O)CO)O)O)O[C@@H]1C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ITEXIN2''ORHAMNOSID,Vitexin-2-O-rhamnoside,Vitexin2Orhamnoside,64820-99-1,64820991,2''-O-Rhamnosylvitexin,2''ORhamnosylvitexin,Vitexin-2''-O-rhamnoside,Vitexin2''Orhamnoside,Rhamnosylvitexin,"Vitexin
 2-O-rhamnoside","Vitexin 2Orhamnoside",Apigenin-8-C-glucoside-2'-rhamnoside,Apigenin8Cglucoside2'rhamnoside,2-Rhamnosylvitexin,2Rhamnosylvitexin,SCHEMBL1954687,"vitexin 2''-O--L-rhamnoside","vitexin 
2''OLrhamnoside",MFCD0,T3671}

> <pdid>
PD056704

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20055288}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 15  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 Na  0  3
    5.2000   -1.5000    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    0.0011    1.5002    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0  1  0  0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  3 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20735

> <plate>
PLATE 014

> <well>
B19

> <supplier_cmpd_name>
D-Glucose 6-phosphate sodium salt

> <ctcr_id>
13249

> <supplier_cmpd_id>
T4726

> <smiles>
[Na+].O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{401071,54010-71-8,54010718,"Sodium (2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl hydrogenphosphate","Sodium (2R,3R,4S,5R)2,3,4,5tetrahydroxy6oxohexyl hydrogenphosphate","D-GLUCOSE-6-PHOSPHATE MONOSOD
IUM SALT","DGLUCOSE6PHOSPHATE MONOSODIUM SALT","sodium;((2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate","sodium;((2R,3R,4S,5R)2,3,4,5tetrahydroxy6oxohexyl) hydrogen phosphate","EINE
CS 258-921-0","EINECS 2589210",d-Glucose,dGlucose,6-(dihydrogen,6(dihydrogen,T4726,"D-Glucose 6-phosphate sodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23677332}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
   -4.3986    1.5905    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -2.0273    2.8238    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
   -2.3427    2.0555    0.0000 O   0  0
   -3.1628    3.3125    0.0000 C   0  0
   -4.6606    3.2214    0.0000 C   0  0
   -5.4883    4.4723    0.0000 C   0  0
   -4.8188    5.8146    0.0000 C   0  0
   -3.3216    5.9060    0.0000 C   0  0
   -2.4939    4.6550    0.0000 O   0  0
   -2.6490    7.2476    0.0000 C   0  0
   -1.1516    7.3368    0.0000 O   0  0
   -5.6465    7.0656    0.0000 O   0  0
   -6.9856    4.3810    0.0000 O   0  0
   -5.3303    1.8791    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -8.1751   -1.8764    0.0000 O   0  0
   -9.4750   -2.6265    0.0000 C   0  0
  -10.7755   -1.8790    0.0000 C   0  0
  -12.0732   -2.6313    0.0000 C   0  0
  -12.0704   -4.1313    0.0000 C   0  0
  -10.7700   -4.8790    0.0000 C   0  0
   -9.4724   -4.1266    0.0000 O   0  0
  -10.7642   -6.3798    0.0000 C   0  0
   -9.4627   -7.1256    0.0000 O   0  0
  -13.3681   -4.8837    0.0000 O   0  0
  -13.3736   -1.8837    0.0000 O   0  0
  -10.7783   -0.3790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  6 31  1  0
  6 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 41 42  1  0
 38 43  1  0
 37 44  1  0
 36 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20736

> <plate>
PLATE 014

> <well>
B20

> <supplier_cmpd_name>
Rubusoside

> <ctcr_id>
13250

> <supplier_cmpd_id>
T3S2027

> <smiles>
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{64849-39-4,64849394,FT-0686697,FT0686697,T3S2027,Rubusoside}

> <pdid>
PD063502

> <targets>
{Others}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{13298374}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    6.5000    2.2500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20737

> <plate>
PLATE 014

> <well>
B21

> <supplier_cmpd_name>
Aminoadipic acid

> <ctcr_id>
13251

> <supplier_cmpd_id>
T4705

> <smiles>
NC(CCCC(O)=O)C(O)=O

> <pd_targets>
{BLM,GRM2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family C G protein-coupled receptor",Protease,"Small molecule receptor (family C GPCR)","Cysteine protease","Neurotransmitter receptor (family C GPCR)","Cysteine protease 
CA clan","Metabotropic glutamate receptor","Cysteine protease C1A family","Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","DNA Double-Strand Break Repair","Signaling by GPCR","Homology Directed Repair","GPCR downstream signalling","HDR through Homologous Recombination (HRR) or Single S
trand Annealing (SSA)","G alpha (i) signalling events","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand
 exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Aminohexanedioic acid","2Aminohexanedioic acid",542-32-5,542325,"DL-2-Aminoadipic acid","DL2Aminoadipic acid","alpha-Aminoadipic acid","alphaAminoadipic acid","2-AMINOADIPIC ACID","2AMINOADIPIC AC
ID","aminoadipic acid",2-Aminoadipate,2Aminoadipate,"DL-alpha-Aminoadipic acid","DLalphaAminoadipic acid",alpha-Aminoadipate,alphaAminoadipate,"DL-2-Aminohexanedioic acid","DL2Aminohexanedioic acid",H
-DL-Aad-OH,HDLAadOH,Hexanedi,T4705,"Aminoadipic acid"}

> <pdid>
PD007358

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -5.6608   -1.8315    0.0000 O   0  5
    3.7990   -1.4372    0.0000 Na  0  3
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  2  13  -1  14   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20738

> <plate>
PLATE 014

> <well>
B22

> <supplier_cmpd_name>
Sodium 2-(1H-indol-3-yl)acetate

> <ctcr_id>
13252

> <supplier_cmpd_id>
T5088

> <smiles>
C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{50545,"Sodium 2-(1H-indol-3-yl)acetate","Sodium 2(1Hindol3yl)acetate",6505-45-9,6505459,"Indole-3-acetic acid sodium salt","Indole3acetic acid sodium salt","1H-Indole-3-acetic acid, monosodium salt",
"1HIndole3acetic acid, monosodium salt","3-Indoleacetic acid (Sodium)","3Indoleacetic acid (Sodium)",SCHEMBL468235,sodium;2-(1H-indol-3-yl)acetate,sodium;2(1Hindol3yl)acetate,ANW-60202,ANW60202,HY-185
69A,HY18569A,MFCD09039281,AKOS016004419,T5088}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23677501}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20739

> <plate>
PLATE 014

> <well>
C3

> <supplier_cmpd_name>
Iminostilbene

> <ctcr_id>
6456

> <supplier_cmpd_id>
T0598

> <smiles>
N1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{GAA,MAPT,RORC}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor su
bfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Neuronal System","Gene expression (Transcription)","Diseases of metabolism","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of carbohydrate metabolism","N
eurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","Transcriptional regu
lation by RUNX3","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Iminostilbene,256-96-2,256962,"5H-Dibenzo(b,f)azepine","5HDibenzo(b,f)azepine","5H-Dibenz(b,f)azepine","5HDibenz(b,f)azepine","2,2'-Iminostilbene","2,2'Iminostilbene","Dibenz(b,f)azepine","2,3,6,7-Di
benzazepine","2,3,6,7Dibenzazepine",11H-benzo(b)(1)benzazepine,11Hbenzo(b)(1)benzazepine,"Stilbene, 2,2'-imino-","Stilbene, 2,2'imino",UNII-J411KQJ8C2,UNIIJ411KQJ8C2,MFCD00005071,"o,o'-Iminostilbene",
"o,o'Iminostilbene",NS,T0598,NSC123458,"NSC 123458"}

> <pdid>
PD014427

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5950   -3.0008    0.0000 O   0  0
   -1.2949   -3.7490    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20740

> <plate>
PLATE 014

> <well>
C4

> <supplier_cmpd_name>
Irisflorentin

> <ctcr_id>
13253

> <supplier_cmpd_id>
T6S1665

> <smiles>
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Irisflorentin,41743-73-1,41743731,"9-methoxy-7-(3,4,5-trimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one","9methoxy7(3,4,5trimethoxyphenyl)(1,3)dioxolo(4,5g)chromen8one",CHEBI:81410,"5,3',4',5'-Tetra
methoxy-6,7-methylenedioxyisoflavone","5,3',4',5'Tetramethoxy6,7methylenedioxyisoflavone",CHEMBL487216,DTXSID60194575,HY-N0268,HYN0268,ZINC5999015,LMPK12050419,MFCD02183467,s9,T6S1665}

> <pdid>
PD086946

> <targets>
{Others,NO Synthase}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{170569}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  2  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7935   -3.0153    0.0000 O   0  0
   -9.0895   -3.7721    0.0000 C   0  0  2  0  0  0
   -9.0792   -5.2722    0.0000 O   0  0
  -10.3730   -6.0312    0.0000 C   0  0  2  0  0  0
  -11.6772   -5.2902    0.0000 C   0  0  1  0  0  0
  -11.6876   -3.7903    0.0000 C   0  0  2  0  0  0
  -10.3938   -3.0313    0.0000 C   0  0  1  0  0  0
  -10.4043   -1.5313    0.0000 O   0  0
  -12.9918   -3.0493    0.0000 O   0  0
  -12.9710   -6.0492    0.0000 O   0  0
  -10.3626   -7.5311    0.0000 C   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  2  0  0  0
    2.6209   -7.4702    0.0000 C   0  0  1  0  0  0
    2.6156   -5.9703    0.0000 C   0  0  2  0  0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
    3.9120   -5.2157    0.0000 O   0  0
    3.9225   -8.2157    0.0000 O   0  0
    1.3297   -9.7248    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  1
 24 27  1  1
 23 28  1  6
 22 29  1  1
 17 30  1  6
 16 31  1  1
 15 32  1  6
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 39 40  1  6
 38 41  1  6
 37 42  1  1
 36 43  1  6
  6 44  1  0
  1 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 48 51  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20741

> <plate>
PLATE 014

> <well>
C5

> <supplier_cmpd_name>
Ligustroflavone

> <ctcr_id>
13254

> <supplier_cmpd_id>
T3802

> <smiles>
c1(cc(=O)c2c(cc(cc2o1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ligustroflavone,260413-62-5,260413625,Ligustroflavone(Nuezhenoside),SCHEMBL14964152,HY-N0546,HYN0546,C33H40O18,s9096,AKOS026674258,ZINC169724085,CCG-270411,CCG270411,CS-0009074,CS0009074,Y0125,T3802}

> <pdid>
PD065223

> <targets>
{Others,CaSR}

> <classes>
{Others,GPCR/G Protein}

> <pubchem_cids>
{10417462}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7503    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20742

> <plate>
PLATE 014

> <well>
C6

> <supplier_cmpd_name>
Pinostilbene

> <ctcr_id>
13255

> <supplier_cmpd_id>
T3755

> <smiles>
COc1cc(cc(c1)O)/C=C/c1ccc(cc1)O

> <pd_targets>
{CYP1B1,CYP1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 1B1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols",Xenobiotics}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-methoxy-4',5-dihydroxy-trans-stilbene","3methoxy4',5dihydroxytransstilbene","Pinostilbene hydrate",3-((E)-2-(4-hydroxyphenyl)ethenyl)-5-methoxyphenol,3((E)2(4hydroxyphenyl)ethenyl)5methoxyphenol,C
HEBI:63672,"resveratrol monomethyl ether",CHEMBL498917,(e)-3-(4-hydroxystyryl)-5-methoxyphenol,(e)3(4hydroxystyryl)5methoxyphenol,3,4'-Dihydroxy-5-methoxy-tran,4'Dihydroxy5methoxytran,T3755,Pinostilbe
ne}

> <pdid>
PD019487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5473050}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -4.0146    4.6747    0.0000 C   0  0
   -4.2107    6.1618    0.0000 S   0  0
   -2.8570    6.8079    0.0000 C   0  0
   -1.8242    5.7201    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20743

> <plate>
PLATE 014

> <well>
C7

> <supplier_cmpd_name>
Cambendazole

> <ctcr_id>
13256

> <supplier_cmpd_id>
T3361

> <smiles>
CC(C)OC(=O)Nc1cc2c(cc1)nc([nH]2)c1cscn1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cambendazole,Cambendazol,26097-80-3,26097803,Novazole,Noviben,Bonlam,Cambenzole,Equiben,CBDZ,"MK 905","NSC 377071",UNII-079X63S3DU,UNII079X63S3DU,Cambendazole-d7,Cambendazoled7,079X63S3DU,"5-BENZIMID
AZOLECARBAMIC ACID, 2-(4-THIAZOLYL)-, ISOPROPYL ESTER","5BENZIMIDAZOLECARBAMIC ACID, 2(4THIAZOLYL), ISOPROPYL ESTER",NSC377071,NCGC00181110-01,NCGC0018111001,T3361}

> <pdid>
PD014365

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{33309}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20744

> <plate>
PLATE 014

> <well>
C8

> <supplier_cmpd_name>
2,3-Butanedione

> <ctcr_id>
13257

> <supplier_cmpd_id>
T4774

> <smiles>
CC(=O)C(C)=O

> <pd_targets>
{THPO,IMPA1,CHRM1,TSHR,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine receptor","Gl
ycohormone receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Inositol phosphate turnover","G protein-coupled receptors","Inositol monophosphatase","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Signal Transduction",Disease,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","Signaling by GPCR","Infectious disease","Platelet Aggregation (P
lug Formation)","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Amine liga
nd-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT0663924,"2,3-butanedione","2,3butanedione",diacetyl,biacetyl,"Butane-2,3-dione","Butane2,3dione",431-03-8,431038,dimethylglyoxal,Butanedione,"2,3-diketobutane","2,3diketobutane","Dimethyl glyoxal",
"dimethyl diketone","2,3-Butadione","2,3Butadione","2,3-dioxobutane","2,3dioxobutane",butadione,"Glyoxal, dimethyl-","Glyoxal, dimethyl","2,3-butandione","2,3butandione",Diacetyl,T4774,"2,3-Butanedion
e"}

> <pdid>
PD015232

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{650}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0934   -6.1101    0.0000 S   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 C   0  0
   -3.9443   -5.6380    0.0000 C   0  0
    8.9987   -1.1433    0.0000 O   0  0
    8.9987   -2.6433    0.0000 C   0  0
    7.6987   -3.3933    0.0000 C   0  0
    7.6987   -4.8933    0.0000 O   0  0
    6.3987   -2.6433    0.0000 C   0  0
    6.3987   -1.1433    0.0000 O   0  0
    5.0994   -3.3929    0.0000 O   0  0
   10.2987   -3.3933    0.0000 C   0  0
   10.2987   -4.8933    0.0000 O   0  0
   11.5980   -2.6437    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20745

> <plate>
PLATE 014

> <well>
C9

> <supplier_cmpd_name>
Morantel tartrate

> <ctcr_id>
74

> <supplier_cmpd_id>
T0363

> <smiles>
CN1CCCN=C1/C=C/c2sccc2C.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MORANTEL TARTRATE","MORANTEL TARTRATE SALT",26155-31-7,26155317,MLS000069820,"26155-31-7 (tartrate)","26155317 (tartrate)",SMR000058831,"Morantel (tartrate)",Prestwick_508,Prestwick508,Prestwick-508
,"Prestwick 508","CP-12,009-18","CP12,00918",Opera_ID_226,OperaID226,Opera-ID-226,"Opera ID 226",Prestwick2_000061,Prestwick2000061,Prestwick2-000061,"Prestwick2 000061",Prestwick3_000061,Prestwick300
0061,Prestwick3-000061,"Prestwick3 000061",BSPBio_000241,BSPBio000241,BSPBio-000241,"BSPBio 000241",MLS001148663,SC,T0363,Prestw-61,"Morantel tartrate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419965}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    1.7932   -8.3203    0.0000 C   0  0
    2.5451   -7.0223    0.0000 O   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
 21  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20746

> <plate>
PLATE 014

> <well>
C10

> <supplier_cmpd_name>
Fenbendazole

> <ctcr_id>
2500

> <supplier_cmpd_id>
T1141

> <smiles>
COC(=O)Nc1[nH]c2ccc(Sc3ccccc3)cc2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00255694-01,NCGC0025569401,AK163194,I011,fenbendazole,43210-67-9,43210679,Panacur,Fenbendazol,Phenbendasol,Fenbendazolum,Safe-Guard,SafeGuard,"Methyl 5-(phenylthio)-2-benzimidazolecarbamate","Met
hyl 5(phenylthio)2benzimidazolecarbamate",Safe-quard,Safequard,"Hoe 881v",2-(Methoxycarbonylamino)-5-(phenylthio)benzimidazole,2(Methoxycarbonylamino)5(phenylthio)benzimidazole,methy,T1141,1501016,Pre
stw-210,Fenbendazole,FENBENDAZOLE}

> <pdid>

> <targets>
{Antibiotic,HIF/HIF Prolyl-Hydroxylase,Parasite}

> <classes>
{anthelmintic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3334}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.7993    1.3367    0.0000 Ca  0  2
   -2.0490   -1.1830    0.0000 C   0  0
   -0.7500   -0.4330    0.0000 C   0  0
    0.7500   -0.4330    0.0000 O   0  0
    0.0000    0.8660    0.0000 C   0  0
    0.0000    2.3561    0.0000 P   0  0
   -1.2993    3.1057    0.0000 O   0  5
   -0.0007    3.8561    0.0000 O   0  5
    1.2985    3.1069    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
M  CHG  3   1   2   7  -1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20747

> <plate>
PLATE 014

> <well>
C11

> <supplier_cmpd_name>
Fosfomycin calcium

> <ctcr_id>
5506

> <supplier_cmpd_id>
T0170

> <smiles>
[Ca++].CC1OC1[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{26016-98-8,26016988,"Phosphomycin calcium salt","calcium (3-methyloxiran-2-yl)phosphonate","calcium (3methyloxiran2yl)phosphonate",C3H5O4P.Ca,fosphomycin,NCGC00094949-01,NCGC0009494901,SPECTRUM150203
9,CHEMBL1363715,SCHEMBL21293791,HMS502O15,HMS1921F22,HMS2092P21,BCP28495,CCG-39697,CCG39697,AKOS015951252,NE13725,NCGC,T0170,T3131,1502039,"Fosfomycin calcium",FOSFOMYCIN}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702189}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 52 55  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.5823   -3.7516    0.0000 C   0  0
   12.8826   -3.0039    0.0000 C   0  0
   14.1808   -3.7570    0.0000 C   0  0
   14.1787   -5.2578    0.0000 N   0  0
   15.4762   -6.0105    0.0000 C   0  0
   12.8783   -6.0056    0.0000 C   0  0
   12.8847   -1.5031    0.0000 C   0  0
   11.5865   -0.7500    0.0000 N   0  0
   11.5865    0.7500    0.0000 C   0  0
   12.8855    1.5000    0.0000 C   0  0
   12.8855    3.0000    0.0000 C   0  0
   11.5865    3.7500    0.0000 C   0  0
   10.2875    3.0000    0.0000 C   0  0
   10.2875    1.5000    0.0000 C   0  0
    8.9884    0.7500    0.0000 S   0  0
    8.9884   -0.7500    0.0000 C   0  0
    7.6894   -1.5000    0.0000 C   0  0
    7.6894   -3.0000    0.0000 C   0  0
    8.9885   -3.7500    0.0000 C   0  0
   10.2875   -3.0000    0.0000 C   0  0
   10.2875   -1.5000    0.0000 C   0  0
   21.8768    0.7446    0.0000 O   0  0
   21.8768   -0.7554    0.0000 C   0  0
   20.5769   -1.5054    0.0000 C   0  0
   20.5769   -3.0054    0.0000 O   0  0
   19.2769   -0.7554    0.0000 C   0  0
   19.2769    0.7446    0.0000 O   0  0
   17.9776   -1.5050    0.0000 O   0  0
   23.1768   -1.5054    0.0000 C   0  0
   23.1768   -3.0054    0.0000 O   0  0
   24.4761   -0.7559    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 29  1  0
 42 37  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 50 52  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20748

> <plate>
PLATE 014

> <well>
C12

> <supplier_cmpd_name>
Trimeprazine tartrate

> <ctcr_id>
4140

> <supplier_cmpd_id>
T3282

> <smiles>
CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.CC(CN(C)C)CN4c5ccccc5Sc6ccccc46.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trimeprazine tartrate","Trimeprazine hemitartrate",4330-99-8,4330998,Prestwick_144,Prestwick144,Prestwick-144,"Prestwick 144",CHEMBL3989885,HMS1570J05,HMS3714J05,CCG-220842,CCG220842,T3282,Prestw-84
2}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419902}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20749

> <plate>
PLATE 014

> <well>
C13

> <supplier_cmpd_name>
Alibendol

> <ctcr_id>
964

> <supplier_cmpd_id>
T6375

> <smiles>
COc1cc(CC=C)cc(c1O)C(=O)NCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antispasmodic}

> <synonyms>
{Alibendol,26750-81-2,26750812,UNII-A8CO1VZK2Z,UNIIA8CO1VZK2Z,2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide,2hydroxyN(2hydroxyethyl)3methoxy5prop2enylbenzamide,A8CO1VZK2Z,"Benzamide, 2
-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-","Benzamide, 2hydroxyN(2hydroxyethyl)3methoxy5(2propenyl)",5-Allyl-N-(2-hydroxyethyl)-3-methoxysalicylamide,5AllylN(2hydroxyethyl)3methoxysalicyla
mide,5-allyl-2-hydroxy-,5allyl2hydroxy,T6375,S1928}

> <pdid>
PD011067

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71916}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -0.6872   -2.7329    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    0.7521   -4.3921    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.6004    5.9977    0.0000 C   0  0
   -3.8983    5.2459    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  6
 18 20  1  0
 20  7  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23  6  1  0
 23 24  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20750

> <plate>
PLATE 014

> <well>
C14

> <supplier_cmpd_name>
Oxymetholone

> <ctcr_id>
7867

> <supplier_cmpd_id>
T7063

> <smiles>
C[C@@]1(O)CCC2C3CCC4CC(=O)\C(=C\O)\C[C@]4(C)C3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Oxymetholone,S4087}

> <pdid>
PD009300

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{C[C@@]1(O)CCC2C3CCC4CC(=O)C(=CO)C[C@]4(C)C3CC[C@]12C}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  1  0  0  0
   -0.1656    6.9259    0.0000 N   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    6.6076    8.1116    0.0000 O   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21  5  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20751

> <plate>
PLATE 014

> <well>
C15

> <supplier_cmpd_name>
Amoxicillin

> <ctcr_id>
4342

> <supplier_cmpd_id>
T1005

> <smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O

> <pd_targets>
{KDM4E,LMNA,AMPC,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Eraser,Hydrolase,Protease,"Lysine demethylase","Serine protease","Jumonji domain-containing","Serine protease SE clan","Serine protease S11 famil
y"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP2C19,SLC15A1,SLC15A2,SLC22A6}

> <broad_moa>
{"penicillin binding protein inhibitor"}

> <synonyms>
{L-Amoxicillin,LAmoxicillin,"Amoxicillin, L-","Amoxicillin, L",26889-93-0,26889930,UNII-623M8I9SZN,UNII623M8I9SZN,"Amoxicillin related compound B",623M8I9SZN,CAS-26787-78-0,CAS26787780,"Amoxicillin tr
ihydrate impurity B (EP)",Spectrum_000048,Spectrum000048,Spectrum-000048,"Spectrum 000048",Spectrum2_000145,Spectrum2000145,Spectrum2-000145,"Spectrum2 000145",Spectrum3_000300,Spectrum3000300,Spectru
m3-000300,"Spectrum3 000300",Spectrum4_000148,Spectrum4000148,Spectrum4-000148,"Spectrum4 000148",Spectrum5_000810,Spectrum5000810,Spectrum5-000810,"Spectrum5 000810",T1005,T1005L,1500120,Amoxicillin,
"Amoxicillin trihydrate",AMOXICILLIN}

> <pdid>
PD002475

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{32324,40469541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  5 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20752

> <plate>
PLATE 014

> <well>
C16

> <supplier_cmpd_name>
Genkwanin

> <ctcr_id>
13258

> <supplier_cmpd_id>
T6S0095

> <smiles>
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O

> <pd_targets>
{IP6K2,LCK}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Immune System",Disease,"Cytokine Signaling in Immune system","Infectious disease","Interferon Signaling","HIV Infection","Interferon alpha/beta signaling","Host Interactions of HIV factors","The rol
e of Nef in HIV-1 replication and disease pathogenesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Genkwanin,437-64-9,437649,"4',5-Dihydroxy-7-methoxyflavone","4',5Dihydroxy7methoxyflavone",Gengkwanin,Puddumetin,"Apigenin 7-methyl ether","Apigenin 7methyl ether","5,4'-Dihydroxy-7-methoxyflavone","
5,4'Dihydroxy7methoxyflavone",7-O-Methylapigenin,7OMethylapigenin,7-Methylapigenin,7Methylapigenin,Gonkwanin,UNII-5K3I5D6B2B,UNII5K3I5D6B2B,5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chrom,5Hydroxy2(4
hydroxyphenyl)7methoxy4Hchrom,T6S0095}

> <pdid>
PD086891

> <targets>
{Others}

> <classes>
{"miR-11/MKP-1/MAPK pathway"}

> <pubchem_cids>
{5281617}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -4.0445    4.5346    0.0000 C   0  0
   -4.6946    5.8863    0.0000 C   0  0
   -3.8490    7.1253    0.0000 C   0  0
   -2.3533    7.0124    0.0000 C   0  0
   -1.7031    5.6606    0.0000 C   0  0
   -4.4991    8.4771    0.0000 O   0  0
   -6.1914    5.9962    0.0000 O   0  0
   -7.0353    4.7561    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20753

> <plate>
PLATE 014

> <well>
C17

> <supplier_cmpd_name>
Dehydrodiisoeugenol

> <ctcr_id>
13259

> <supplier_cmpd_id>
T6S1543

> <smiles>
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LICARIN A",(+/-)-trans-Dehydrodiisoeugenol,(+/)transDehydrodiisoeugenol,2680-81-1,2680811,"(+/-)-Licarin A","(+/)Licarin A",23518-30-1,23518301,MLS002638502,51020-86-1,51020861,CHEMBL1732407,SCHEMBL
11565346,HMS3095C12,SMR001547976,FT-0689368,FT0689368,FT-0775699,FT0775699,FT-0776776,FT0776776,T6S1543,Dehydrodiisoeugenol}

> <pdid>
PD086938

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{73548}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    3.3308   -1.5685    0.0000 C   0  0
    3.3312   -0.0685    0.0000 C   0  0
    2.0326    0.6831    0.0000 C   0  0  1  0  0  0
    2.0326   -0.7830    0.0000 C   0  0
    0.6997   -1.5161    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  1  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
    0.6702   -3.0170    0.0000 C   0  0
   -0.6438   -3.7405    0.0000 O   0  0
    1.9542   -3.7939    0.0000 O   0  0
    1.9244   -5.2936    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  7 11  1  6
  9 12  1  0
 12 13  1  0
 13 14  2  3
 14  3  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21  6  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20754

> <plate>
PLATE 014

> <well>
C18

> <supplier_cmpd_name>
Tabersonine

> <ctcr_id>
13260

> <supplier_cmpd_id>
T3246

> <smiles>
CC[C@@]12CC(=C3[C@]4([C@@H]1N(CC4)CC=C2)c1ccccc1N3)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4429-63-4,4429634,ZINC71404425,V1796,429T634,Q-100481,Q100481,T3246,Tabersonine}

> <pdid>
PD056746

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11484480}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 53 59  0  0  1  0            999 V2000
   10.3983   -2.9801    0.0000 C   0  0
    9.1014   -3.7338    0.0000 C   0  0  1  0  0  0
    7.8002   -2.9875    0.0000 O   0  0
    6.5032   -3.7411    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0
   -6.4779    6.7191    0.0000 C   0  0
   -9.1106    6.7192    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -7.7943    4.5008    0.0000 C   0  0
   -6.9281    5.0005    0.0000 O   0  0
   -8.6600    5.0013    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3170   -2.2179    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3496   -3.2072    0.0000 O   0  0
    6.5076   -5.2411    0.0000 C   0  0  1  0  0  0
    5.2107   -5.9949    0.0000 O   0  0
    7.8087   -5.9874    0.0000 C   0  0  2  0  0  0
    7.8130   -7.4874    0.0000 O   0  0
    9.1056   -5.2338    0.0000 C   0  0  2  0  0  0
   10.4068   -5.9801    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  1
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 29  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 23  1  0
 39 28  1  0
 39 40  1  1
 36 41  1  6
 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 15  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52  2  1  0
 52 53  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20755

> <plate>
PLATE 014

> <well>
C19

> <supplier_cmpd_name>
Alpha-Hederin

> <ctcr_id>
905

> <supplier_cmpd_id>
T3368

> <smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(O)=O)[C@]3(C)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BSPBio_003219,BSPBio003219,BSPBio-003219,"BSPBio 003219",SPECTRUM1505150,NCGC00178201-01,NCGC0017820101,T3368,1504017,Alpha-Hederin,"SAPINDOSIDE A"}

> <pdid>
PD056566

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16667720}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.6812    1.0554    0.0000 O   0  0
    4.2568    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 Cl  0  0
    3.1377    1.5840    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 10 16  1  0
  2 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20756

> <plate>
PLATE 014

> <well>
C20

> <supplier_cmpd_name>
Dcimc chloride

> <ctcr_id>
13261

> <supplier_cmpd_id>
T3657

> <smiles>
O=C(c1c(noc1C)c1c(cccc1Cl)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4462-55-9,4462559,"3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride","3(2,6Dichlorophenyl)5methylisoxazole4carbonyl chloride","3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chlor
ide","3(2,6dichlorophenyl)5methyl1,2oxazole4carbonyl chloride","3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonylchloride","3(2,6Dichlorophenyl)5methylisoxazole4carbonylchloride","4-Isoxazolecarbony
l chloride","4Isoxazolecarbonyl chloride",3-(2,3(2,6,T3657,"Dcimc chloride"}

> <pdid>
PD065396

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{78212}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20757

> <plate>
PLATE 014

> <well>
C21

> <supplier_cmpd_name>
Tirapazamine

> <ctcr_id>
13262

> <supplier_cmpd_id>
T4434

> <smiles>
Nc1nn(=O)c2ccccc2n1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TIRAPAZAMINE,27314-97-2,27314972,"3-Aminobenzo(e)(1,2,4)triazine 1,4-dioxide","3Aminobenzo(e)(1,2,4)triazine 1,4dioxide","1,2,4-Benzotriazin-3-amine, 1,4-dioxide","1,2,4Benzotriazin3amine, 1,4dioxide
","3-Amino-1,2,4-benzotriazine 1,4-dioxide","3Amino1,2,4benzotriazine 1,4dioxide",Win-59075,Win59075,"WIN 59075","SR 4233",SR-4233,SR4233,"3-Amino-1,2,4-benzotriazine-1,4-dioxide","3Amino1,2,4benzotri
azine1,4dioxide",UNII-1U,UNII1U,T4434,Tirapazamine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135413511}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20758

> <plate>
PLATE 014

> <well>
C22

> <supplier_cmpd_name>
4-Methylcatechol

> <ctcr_id>
13263

> <supplier_cmpd_id>
T4779

> <smiles>
CC1=CC=C(O)C(O)=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLCATECHO,4-Methylcatechol,4Methylcatechol,452-86-8,452868,"4-methylbenzene-1,2-diol","4methylbenzene1,2diol","3,4-Dihydroxytoluene","3,4Dihydroxytoluene",Homocatechol,p-Methylcatechol,pMethylcat
echol,"4-Methyl-1,2-benzenediol","4Methyl1,2benzenediol",4-METHYLPYROCATECHOL,4METHYLPYROCATECHOL,Homopyrocatechol,"1,2-Dihydroxy-4-methylbenzene","1,2Dihydroxy4methylbenzene",p-Methylpyrocatechol,pMe
thylpyrocatechol,Toluene-3,Toluene3,4-d,4d,T4779}

> <pdid>
PD006950

> <targets>
{"Catechol 2",3-Dioxygenase}

> <classes>
{Others}

> <pubchem_cids>
{9958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 23  0  0  0  0            999 V2000
   15.3972   -3.3824    0.0000 Cl  0  0
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 O   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0998   -0.7757    0.0000 C   0  0
   10.3964   -1.5298    0.0000 C   0  0
    9.1050    0.7243    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8972   -3.3824    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20759

> <plate>
PLATE 014

> <well>
D3

> <supplier_cmpd_name>
Camylofin

> <ctcr_id>
10974

> <supplier_cmpd_id>
T0346

> <smiles>
Cl.CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.Cl

> <pd_targets>
{SLC22A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 cation transport"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Camylofin hydrochloride",5892-41-1,5892411,"Camylofine dihydrochloride","camylofin dihydrochloride","Acamylophenine dihydrochloride","5892-41-1 (HCl)","5892411 (HCl)","3-Methylbutyl ((2-(diethylamin
o)ethyl)amino)(phenyl)acetate dihydrochloride","3Methylbutyl ((2(diethylamino)ethyl)amino)(phenyl)acetate dihydrochloride","Acamylophenine hydroch",T0346,Camylofin}

> <pdid>
PD013088

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23724817}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.4884   -5.7620    0.0000 O   0  5
    2.9122   -6.2341    0.0000 N   0  3
    3.2149   -7.7032    0.0000 O   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20760

> <plate>
PLATE 014

> <well>
D4

> <supplier_cmpd_name>
Nimorazole

> <ctcr_id>
11200

> <supplier_cmpd_id>
T2046

> <smiles>
[O-][N+](=O)C1=CN=CN1CCN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{Nimorazole,6506-37-2,6506372,Nitrimidazine,Nimorazol,Naxogin,Nulogyl,Esclama,Naxofem,Acterol,"Acterol forte",Nimorazolo,4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine,4(2(5Nitro1Himidazol1yl)ethyl)m
orpholine,Sirledi,4-(2-(5-Nitroimidazol-1-yl)ethyl)morpholine,4(2(5Nitroimidazol1yl)ethyl)morpholine,K-1900,K1900,N-2-Morpholinoethyl-5-nit,N2Morpholinoethyl5nit,T2046}

> <pdid>
PD073581

> <targets>
{Antiparasitic}

> <classes>
{Others}

> <pubchem_cids>
{23009}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12  9  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 H   0  3
   10.2999    1.1254    0.0000 Cl  0  5
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20761

> <plate>
PLATE 014

> <well>
D5

> <supplier_cmpd_name>
Heptaminol hydrochloride

> <ctcr_id>
5267

> <supplier_cmpd_id>
T0045

> <smiles>
[H+].[Cl-].CC(N)CCCC(C)(C)O

> <pd_targets>
{CACNA1C}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{vasoconstrictor}

> <synonyms>
{AKOS026749772,"Heptaminol hydrochloride",543-15-7,543157,"543 15 7","6-Amino-2-methyl-2-heptanol hydrochloride","6Amino2methyl2heptanol hydrochloride","6 Amino 2 methyl 2 heptanol hydrochloride","Arc
or tropfen","Heptaminol (hydr",1503218,Prestw-15,"HEPTAMINOL HYDROCHLORIDE"}

> <pdid>
PD013342

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{74764362,10969}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2982    3.7531    0.0000 O   0  0
   -1.2961    5.2531    0.0000 C   0  0
    5.0994    1.1277    0.0000 C   0  0
    6.3987    1.8773    0.0000 O   0  0
    7.6987    1.1273    0.0000 S   0  0
    8.9980    1.8769    0.0000 O   0  0
    7.6987   -0.3727    0.0000 O   0  0
    8.9976    0.3771    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
M  CHG  2   2   1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20762

> <plate>
PLATE 014

> <well>
D6

> <supplier_cmpd_name>
1-Methoxy PMS

> <ctcr_id>
13264

> <supplier_cmpd_id>
T4172

> <smiles>
C[n+]1c2cccc(c2nc2ccccc12)OC.COS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXY PM",65162-13-2,65162132,"1-Methoxy-5-methylphenazinium methyl sulfate","1Methoxy5methylphenazinium methyl sulfate",Methoxy-PMS,MethoxyPMS,"1-methoxy-5-methylphenazin-5-ium methyl sulfate","1
methoxy5methylphenazin5ium methyl sulfate","1-Methoxy PMS","1Methoxy PMS",UNII-X2OR19PG1U,UNIIX2OR19PG1U,X2OR19PG1U,"1-methoxy-5-methylphenazinium methylsulfate","1methoxy5methylphenazinium methylsulf
ate",1-methoxy-5-methylphenazin-5-,1methoxy5methylphenazin5,T4172}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{127832}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20763

> <plate>
PLATE 014

> <well>
D7

> <supplier_cmpd_name>
2-Amino-6-methylheptane

> <ctcr_id>
1234

> <supplier_cmpd_id>
T0043

> <smiles>
CC(C)CCCC(C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{Octodrine,2-Amino-6-methylheptane,2Amino6methylheptane,"2 Amino 6 methylheptane","1,5-Dimethylhexylamine","1,5Dimethylhexylamine","1,5 Dimethylhexylamine",543-82-8,543828,"543 82 8","2-Heptanamine, 6
-methyl-","2Heptanamine, 6methyl","2 Heptanami",T0043,1505447,OCTODRINE}

> <pdid>
PD000404

> <targets>
{}

> <classes>
{"anesthetic (local)",vasoconstrictor}

> <pubchem_cids>
{10982}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0  2  0  0  0
   -7.6962   -2.0093    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  1  0  0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2589    0.9182    0.0000 O   0  0
   -9.1751    2.1069    0.0000 P   0  0
   -8.6037    3.4938    0.0000 O   0  0
  -10.0903    3.2953    0.0000 O   0  0
  -10.6620    1.9088    0.0000 O   0  0
   -4.3570   -0.0307    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 15 22  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20764

> <plate>
PLATE 014

> <well>
D8

> <supplier_cmpd_name>
2'-Deoxyadenosine 5'-monophosphate

> <ctcr_id>
13265

> <supplier_cmpd_id>
T4737

> <smiles>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5363,2'-deoxyadenosine-5'-monophosphate,2'deoxyadenosine5'monophosphate,653-63-4,653634,dAMP,"2'-Deoxyadenosine 5'-monophosphate","2'Deoxyadenosine 5'monophosphate","2'-Deoxyadenylic acid","2'Deoxyad
enylic acid","Deoxyadenosine monophosphate","2'-Deoxyadenosine 5'-phosphate","2'Deoxyadenosine 5'phosphate","Deoxyadenylic acid",Deoxy-AMP,DeoxyAMP,2'-Deoxy-AMP,2'DeoxyAMP,"Deoxyadenosine 5'-monophosp
","Deoxyadenosine 5'monophosp",T4737}

> <pdid>
PD018458

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12599}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   23.3998   -1.5000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20765

> <plate>
PLATE 014

> <well>
D9

> <supplier_cmpd_name>
Batyl alcohol

> <ctcr_id>
1632

> <supplier_cmpd_id>
T3004

> <smiles>
CCCCCCCCCCCCCCCCOCC(O)CO

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chimyl alcohol",1-O-Hexadecyl-Rac-Glycerol,1OHexadecylRacGlycerol,6145-69-3,6145693,1-O-Hexadecylglycerol,1OHexadecylglycerol,"cetyl glyceryl ether","3-hexadecoxypropane-1,2-diol","3hexadecoxypropan
e1,2diol","3-(hexadecyloxy)propane-1,2-diol","3(hexadecyloxy)propane1,2diol",1-O-Palmityl-rac-glycerol,1OPalmitylracglycerol,1-O-palmitylglycerol,1Opalmitylglycerol,3-o-hexadecyl-sn-glycerol,3ohexadec
ylsnglycerol,3-(Hexa,3(Hexa,T3004,NSC59269,"NSC 59269","Batyl alcohol","CHIMYL ALCOHOL"}

> <pdid>
PD000779

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72733}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 C   0  0
   -9.0940    3.7421    0.0000 C   0  0
  -10.3919    2.9901    0.0000 O   0  0
   -9.0964    5.2421    0.0000 C   0  0
   -7.7986    5.9942    0.0000 C   0  0
   -7.8010    7.4942    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -2.6025    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20766

> <plate>
PLATE 014

> <well>
D10

> <supplier_cmpd_name>
Silymarin

> <ctcr_id>
3395

> <supplier_cmpd_id>
T6670

> <smiles>
COc1cc(ccc1O)C2Oc3ccc(cc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EBD2217055,FT-0775412,FT0775412,FT-0775413,FT0775413,SW219354-1,SW2193541,Isosilybin,Isosilybinin,72581-71-6,72581716,"Silymarin (Silybin B)","Silymarin - Silybin B","Silymarin  Silybin B","Isosilybi
n (A + B mixture)",SCHEMBL972938,Q-100795,Q100795,HMS3651O20,BCP13563,s2358,AKOS015902478,CCG-269566,CCG269566,581I716,T6670,T3797,S2358,Silymarin}

> <pdid>
PD000541

> <targets>
{"",Others}

> <classes>
{Others}

> <pubchem_cids>
{3085830}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20767

> <plate>
PLATE 014

> <well>
D11

> <supplier_cmpd_name>
Myristic acid

> <ctcr_id>
13266

> <supplier_cmpd_id>
T3949

> <smiles>
O=C(O)CCCCCCCCCCCCC

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"YRISTIC ACI","Tetradecanoic acid","MYRISTIC ACID",544-63-8,544638,"n-Tetradecanoic acid","nTetradecanoic acid",Crodacid,"n-Tetradecoic acid","nTetradecoic acid","1-Tridecanecarboxylic acid","1Tridec
anecarboxylic acid","n-Tetradecan-1-oic acid","nTetradecan1oic acid","Hydrofol acid 1495","Univol U 316S","Emery 655",Myristinsaeure,Myristate,tetradecoi}

> <pdid>
PD156167

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11005}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20768

> <plate>
PLATE 014

> <well>
D12

> <supplier_cmpd_name>
Benzoic acid

> <ctcr_id>
5472

> <supplier_cmpd_id>
T0833

> <smiles>
COC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{HPGD,HSD17B10,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CARBONIC ACID, METHYL ESTER, ESTER with SALICYLIC ACID",UNII-UI6KKA249B,UNIIUI6KKA249B,"UNII UI6KKA249B",UI6KKA249B,"Benzoic acid, 2-((methoxycarbonyl)oxy)-","Benzoic acid, 2((methoxycarbonyl)oxy)",
"Benzoic acid","2 ((metho",211363,"METHOXYCARBONYLSALICYLIC ACID"}

> <pdid>
PD002126

> <targets>
{Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{antiinflamation,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{26579}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20769

> <plate>
PLATE 014

> <well>
D13

> <supplier_cmpd_name>
Sulfanilylurea

> <ctcr_id>
10965

> <supplier_cmpd_id>
T0241

> <smiles>
NC(=O)NS(=O)(=O)c1ccc(N)cc1

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sulfacarbamide,547-44-4,547444,SULFANILYLUREA,4-Amino-N-carbamoylbenzenesulfonamide,4AminoNcarbamoylbenzenesulfonamide,Sulfaurea,Sulphaurea,Sulfanilcarbamid,Sulfanyluree,Urosulfan,Urosulfane,Sulfanyl
harnstoff,4-Sulfacarbamide,4Sulfacarbamide,Euvernil,Uractyl,Uramid,Urenil,(4-aminophenyl)sulfonylur,(4aminophenyl)sulfonylur,T0241,Sulfanilylurea}

> <pdid>
PD000191

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11033}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.3408   -4.2142    0.0000 C   0  0
   -1.8408   -4.2089    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  7 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20770

> <plate>
PLATE 014

> <well>
D14

> <supplier_cmpd_name>
Cyromazine

> <ctcr_id>
5096

> <supplier_cmpd_id>
T0845

> <smiles>
Nc1nc(N)nc(NC2CC2)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CYROMAZINE,66215-27-8,66215278,Larvadex,Vetrazin,Cyromazin,Trigard,Cyclopropylmelamine,Cypromazine,Vetrazine,Neporex,Citation,Azimethiphos,"1,3,5-Triazine-2,4,6-triamine, N-cyclopropyl-","1,3,5Triazi
ne2,4,6triamine, Ncyclopropyl","N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine","NCyclopropyl1,3,5triazine2,4,6triamine","Cga 72662",2-Cyclo,2Cyclo,T0845,S4167,Cyromazine}

> <pdid>
PD000677

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{47866}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.6924    4.0811    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0  2  0  0  0
    3.8805    1.4410    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2060   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1882    3.0099    0.0000 C   0  0
    6.4857    3.7625    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  6
  1 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 17  1  0
 24 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20771

> <plate>
PLATE 014

> <well>
D15

> <supplier_cmpd_name>
Verbenalin

> <ctcr_id>
11879

> <supplier_cmpd_id>
T3890

> <smiles>
[C@@H]1([C@H]2[C@@H](C(=CO1)C(=O)OC)C(=O)C[C@@H]2C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Verbenalin,Cornin,548-37-8,548378,Verbenaloside,"Cornin (glycoside)",UNII-71B68181Z6,UNII71B68181Z6,CHEBI:9954,71B68181Z6,"cornin iridoid","Verbenalol, beta-D-glucopyranoside","Verbenalol, betaDgluco
pyranoside","Glucopyranoside, verbenalol, beta-D-","Glucopyranoside, verbenalol, betaD","NSC 118055",Verbenalinp,"Verbenalin (6CI,7CI,8CI)",T3890}

> <pdid>
PD000740

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73467}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20772

> <plate>
PLATE 014

> <well>
D16

> <supplier_cmpd_name>
Uracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
T0069

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1174}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 Br  0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20773

> <plate>
PLATE 014

> <well>
D17

> <supplier_cmpd_name>
Pipobroman

> <ctcr_id>
668

> <supplier_cmpd_id>
T4570

> <smiles>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <pd_targets>
{HSD17B10,KDM4E,LMNA,HPGD,ALDH1A1,KMT2A,MEN1,TDP1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Eraser,Protease,Reader,Hydrolase,"Cytochrome P450","Lysine demethylase","Cysteine protease",Bromodomain,"Cytochrome P450 family 3"
,"Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","DNA Repair","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","Biological oxidations","DNA Double-Strand Break Repair","Branched-chain amino acid cat
abolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Mitotic Metaphase and Anaphase","Biosynthe
sis of DHA-derived SPMs","Ethanol oxidation","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{pipobroman,54-91-1,54911,Vercyte,Amedel,"1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)","1,1'(Piperazine1,4diyl)bis(3bromopropan1one)",Pipobromanum,"1,4-Bis(3-bromopropionyl)piperazine","1,4Bis(
3bromopropionyl)piperazine",A-8103,A8103,"Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-","Piperazine, 1,4bis(3bromo1oxopropyl)","N,N-Bis-(3-bromopropionyl)-piperazine","N,NBis(3bromopropionyl)piperazine",
NSC-25154,NSC25154,"A 18",T4570,25154,1503393,"NSC 25154",Pipobroman,PIPOBROMAN}

> <pdid>
PD000989

> <targets>
{DNA Alkylator/Crosslinker}

> <classes>
{antineoplastic,alkylating agent,Alkylating agent,Cell Cycle/DNA Damage}

> <pubchem_cids>
{4842}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    7.6894   -3.0059    0.0000 Cl  0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  2  0
 20 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20774

> <plate>
PLATE 014

> <well>
D18

> <supplier_cmpd_name>
Propacetamol Hydrochloride

> <ctcr_id>
11300

> <supplier_cmpd_id>
T4545

> <smiles>
Cl.CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1

> <pd_targets>
{PTGS1,PTGS2,TRPV1,CNR1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Small molecule receptor (family A GPC
R)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Eicosanoid turnover","Voltage-gated ion channels","G protein-coupled receptors",Cyclooxygenase,"Transient Receptor Potential channels","Cannabinoid receptors"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Metabolism of lipids","Ion channel transport","Signaling by GPCR","Fatty acid metabolism","Biosynthesis of specialized proresolving me
diators (SPMs)","Stimuli-sensing channels","GPCR downstream signalling","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","TRP channels","G alpha (i) signalling events","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Propacetamol hydrochloride",66532-86-3,66532863,"Propacetamol HCL","4-Acetamidophenyl 2-(diethylamino)acetate hydrochloride","4Acetamidophenyl 2(diethylamino)acetate hydrochloride",UNII-SH41QYH8E5,U
NIISH41QYH8E5,"4-Acetamidophenyl N,N-diethylaminoacetate monohydrochloride","4Acetamidophenyl N,Ndiethylaminoacetate monohydrochloride",SH41QYH8E5,"Pro-efferalgan; UP","Proefferalgan; UP",T4545,"Propa
cetamol Hydrochloride"}

> <pdid>
PD008969

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108082}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20775

> <plate>
PLATE 014

> <well>
D19

> <supplier_cmpd_name>
(±)-Shikonin

> <ctcr_id>
12128

> <supplier_cmpd_id>
T2897

> <smiles>
C\C(C)=C\C[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

> <pd_targets>
{MAPT,ALDH1A1,FFP,RECQL,THRB,PKM,FTL,PTPN1,PKLR,SRTA,CDC25A,CDC25B,PTP1,TOP2A,TOP2B,EGFR,SOAT1,REP,MAOA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein",Oxidoreductase,Transferase,"Nuclear receptor",Phosphatase,Protease,Isomerase,Kinase,"Nuclear hormone receptor subfamily 
1","Protein Phosphatase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase","TK protein 
kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases",Phosphatases,"Catalytic receptors","Anti-infective targets","Catecholamine turnover","1A. Thyroid hor
mone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)
","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Transmi
ssion across Chemical Synapses","Biological oxidations","Post-translational protein modification","Metabolism of carbohydrates","Membrane Trafficking","RNA Polymerase II Transcription","Cell Cycle Che
ckpoints",Mitotic,"Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds",SUMOylation,"Glucose metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","GPCR downstream 
signalling","Plasma lipoprotein clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Glycolysis,"Golg
i Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","p53-Independent G1/S DNA damage checkpoint","G2/M Transition","G alpha (q) signalling events","LDL clearance","SARS-CoV-2 Infect
ion","Amine Oxidase reactions","Post NMDA receptor activation events","SUMOylation of intracellular receptors","MECP2 regulates neuronal receptors and channels","p53-Independent DNA Damage Response","
Cyclin A/B1/B2 associated events during G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Biogenic amines are oxidatively deaminate
d to aldehydes by MAOA and MAOB","Activation of AMPK downstream of NMDARs","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 ge
nome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alkannin,517-88-4,517884,"Alkannin (VAN)","Anchusin (VAN)","Alkanna red (VAN)","Anchusa acid (VAN)",UNII-075CRZ9995,UNII075CRZ9995,"(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquin
one","(S)5,8Dihydroxy2(1hydroxy4methylpent3enyl)1,4naphthoquinone",CHEBI:2578,CHEMBL4127840,23444-65-7,23444657,075CRZ9995,"Alkanet extract",T1125,T2897,T4958,(+)-Shikonin,(±)-Shikonin}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72521}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    5.0636   -2.2500    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
  8 22  1  0
  7 23  1  0
 23 24  1  0
  2 25  1  0
M  CHG  2   2   1  26  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20776

> <plate>
PLATE 014

> <well>
D20

> <supplier_cmpd_name>
Magnoflorine chloride

> <ctcr_id>
13268

> <supplier_cmpd_id>
T4S1321

> <smiles>
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Magnoflorine (chloride)","(+)Magnoflorine (chloride)",T4S1321,"Magnoflorine chloride"}

> <pdid>
PD087619

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{23618628}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20777

> <plate>
PLATE 014

> <well>
D21

> <supplier_cmpd_name>
Amifampridine

> <ctcr_id>
11368

> <supplier_cmpd_id>
T4497

> <smiles>
Nc1ccncc1N

> <pd_targets>
{AMPC,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCNH2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,K
CNQ3,KCNQ4,KCNQ5,KCNS1,KCNS2,KCNS3,KCNV1,KCNV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Voltage gated Potassium channels"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker"}

> <synonyms>
{"3,4-DIAMINOPYRIDINE","3,4DIAMINOPYRIDINE",54-96-6,54966,"pyridine-3,4-diamine","pyridine3,4diamine",Amifampridine,"3,4-Pyridinediamine","3,4Pyridinediamine","3,4-DAP","3,4DAP",Firdapse,"4,5-Diaminop
yridine","4,5Diaminopyridine","Diamino-3,4 pyridine","Diamino3,4 pyridine",SC10,Zenas,"Pyridine, 3,4-diamino-","Pyridine, 3,4diamino",UNII-RU4S6E2G0J,UNIIRU4S6E2G0J,3-amino-4-pyridinylamine,3amino4pyr
idinylamine,MFCD0000640,T4497}

> <pdid>
PD012714

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5918}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0973   -2.2494    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8704   -5.2548    0.0000 C   0  0
   -2.5677   -5.9984    0.0000 O   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  3
 18  9  1  0
  7 19  1  0
 19 20  2  3
 20  4  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20778

> <plate>
PLATE 014

> <well>
D22

> <supplier_cmpd_name>
Cardiogenol C hydrochloride

> <ctcr_id>
11888

> <supplier_cmpd_id>
T2161

> <smiles>
Cl.COC1=CC=C(NC2=NC=CC(NCCO)=N2)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cardiomyogenesis inducer"}

> <synonyms>
{AKOS024457831,CS-4960,CS4960,"Cardiogenol C - CAS 671225-39-1","Cardiogenol C  CAS 671225391",SMR004701463,B7513,"Cardiogenol C hydrochloride",1049741-55-0,1049741550,"Cardiogenol C (hydrochloride)",
"Cardiogenol C HCl",671225-39-1,671225391,"Cardiogenol C, Hydrochloride",4-(2-Hydrox,4(2Hydrox,T2161}

> <pdid>
PD069909

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16078958}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
   -1.2947    3.7547    0.0000 N   0  0
   -1.2916    5.2556    0.0000 C   0  0
   -2.5886    6.0090    0.0000 O   0  0
    0.0092    6.0025    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20779

> <plate>
PLATE 014

> <well>
E3

> <supplier_cmpd_name>
Carbazochrome

> <ctcr_id>
11763

> <supplier_cmpd_id>
T3616

> <smiles>
OC1C2=C/C(=N/NC(=O)N)/C(=O)C=C2N(C1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{carbazochrome,69-81-8,69818,"Adrenochrome semicarbazone",Adrenostazin,Carbazochrom,Adedolon,Adchnon,Cromadrenal,Sangostasin,Sangostazin,Adrenoxyl,Adrezon,Adrokson,Adroxon,Cartabes,"Adrenochrome monos
emicarbazone",Adrenostan,Cromosil,"Adenocrome mo",T3616,Carbazochrome}

> <pdid>
PD000484

> <targets>
{Others,"myosin light-chain kinase",PLA2}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{2557}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20780

> <plate>
PLATE 014

> <well>
E4

> <supplier_cmpd_name>
DL-Carnitine

> <ctcr_id>
5814

> <supplier_cmpd_id>
T0743

> <smiles>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-carnitine,Lcarnitine,Levocarnitine,541-15-1,541151,"vitamin BT",(R)-Carnitine,(R)Carnitine,Carnitor,(-)-Carnitine,()Carnitine,(-)-L-Carnitine,()LCarnitine,Karnitin,L-(-)-Carnitine,L()Carnitine,Carn
itene,bicarnesine,Levocarnitina,Metina,"L-Carnitine inner salt","LCarnitine inner salt",Levocarnitinum,Carniking,Carnilean,Carnitine,T0846,T0743,1505437,L(-)-Carnitine,DL-Carnitine,LEVOCARNITINE}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{"cofactor for fatty acid metabolism","replenisher in arterial disease"}

> <pubchem_cids>
{10917}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
    0.5191    1.3699    0.0000 C   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    2.6877    1.5928    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    5.9156    1.6711    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -2.0146    0.7247    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.2089   -2.3065    0.0000 C   0  0
   -0.6975   -3.7256    0.0000 O   0  0
    0.2859   -4.8582    0.0000 C   0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  9 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33  5  1  0
 33 34  1  0
 34 26  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 35 37  1  0
 32 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 41 42  1  0
 29 43  1  0
 27 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20781

> <plate>
PLATE 014

> <well>
E5

> <supplier_cmpd_name>
Mesaconitine

> <ctcr_id>
13269

> <supplier_cmpd_id>
T6S0627

> <smiles>
CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mesaconitine,2752-64-9,2752649,DTXSID90950202,BCP25730,NSC77210,NSC-77210,T6S0627}

> <pdid>
PD052493

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{416228}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    2.5855    3.0016    0.0000 O   0  0
    2.5912    1.5016    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    5.1897    1.5099    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  7  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20782

> <plate>
PLATE 014

> <well>
E6

> <supplier_cmpd_name>
Lactulose

> <ctcr_id>
2689

> <supplier_cmpd_id>
T0799

> <smiles>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0619326,FT0619326,FT-0628139,FT0628139,S1511,Lactulose}

> <pdid>
PD012024

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3278275}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 32  0  0  0  0            999 V2000
   14.0758   -7.1303    0.0000 H   0  3
   11.5758   -7.1303    0.0000 Cl  0  5
    7.7855   -6.0140    0.0000 C   0  0
    7.7850   -7.5140    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    7.7607  -16.5204    0.0000 O   0  0
    6.4581  -17.2641    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 13  1  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33 26  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20783

> <plate>
PLATE 014

> <well>
E7

> <supplier_cmpd_name>
Mebeverine hydrochloride

> <ctcr_id>
2597

> <supplier_cmpd_id>
T1053

> <smiles>
[H+].[Cl-].CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2

> <pd_targets>
{CYP3A4,LMNA,AMPC,TSHR,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 fam
ily 2","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Metabolism of lipids",Mitotic,"Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type
","Biosynthesis of maresins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly",
"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"MEBEVERINE HYDROCHLORIDE",2753-45-9,2753459,"Mebeverine HCl",Duspatalin,Colofac,Csag-144,Csag144,"CSAG 144","Mebeverine (hydrochloride)","Mebeverine hydrochloride (USAN)",MLS000028652,Duspatal,Rudak
ol,SMR000058862,DSSTox_CID_25372,DSSToxCID25372,DSSTox-CID-25372,"DSSTox CID 25372",DSSTox_RID_8,DSSToxRID8,DSSTox-RID-8,"DSSTox RID 8",T1053,1501117,Prestw-310,"Mebeverine hydrochloride"}

> <pdid>
PD013191

> <targets>
{}

> <classes>
{"muscle relaxant (smooth)"}

> <pubchem_cids>
{17683,657305,57458818}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20784

> <plate>
PLATE 014

> <well>
E8

> <supplier_cmpd_name>
Linolenic acid

> <ctcr_id>
13270

> <supplier_cmpd_id>
T3P2904

> <smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)O

> <pd_targets>
{PTGS1,PPARA,PPARD,RXRA,F3,PPARG,ALDH1A1,KMT2A,FFP,OXER1,PTGS2,CYP19A1,F7,FADS1,ACSL4,FFAR1,SLC8A1,TRPV1,TDP1,FFAR4,HSD17B10,MAPT,HPGD,CYP3A4,KDM4E,ATG4B,TGR,MEN1,NR1I2,LMNA,L3MBTL1,AMPC,BLM,RECQL,PLA
2G1B,ALOX15,NR1H4,ELOVL2,ELOVL5}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Epigenetic regulator",Transporter,"Ion channel",Oxidoreductase,"Nuclear receptor",Reader,Transferase,"Family A G protein-coupled receptor","Cytochro
me P450",Protease,"Electrochemical transporter","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2",Bromodomain,"Small molecule receptor (family A
 GPCR)","Cytochrome P450 family 19","Serine protease","SLC superfamily of solute carriers","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone recept
or subfamily 2 group B","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 19A","Serine protease PA clan","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfam
ily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 group C member 3","Leukotr
iene receptor","Cytochrome P450 19A1","Serine protease S1A subfamily","Free fatty acid receptor","Other cytosolic protein","Other nuclear protein",Hydrolase,Eraser,"Cytochrome P450 family 3","Lysine d
emethylase","Methyl-lysine/arginine binding protein","Cysteine protease","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group I","MBT domain","Cysteine p
rotease CA clan","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C1A family","Nuclear hormone receptor s
ubfamily 1 group H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solut
e carriers","Voltage-gated ion channels",Cyclooxygenase,"1C. Peroxisome proliferator-activated receptors","2B. Retinoid X receptors","2.1.1.43 Histone methyltransferases (HMTs)","Leukotriene receptors
",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","SLC8 family of sodium/calcium exchangers","Transient Receptor Potential channels","Peptidases and proteinases","Glycerophosp
holipid turnover","Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","1I. Vitamin D receptor-like receptors","Phospholipase A<sub>2</sub>",Lipoxygen
ases,"1H. Liver X receptor-like receptors","C54: Aut2 peptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","The citric acid (TCA) cycle and respiratory electron transport","S
ignaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Integration of energy metabolism","Platelet homeostasis","Ion channel transport","
Fatty acid metabolism","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Signaling by NTRKs","Generic Transcription Pathway","Phase I - Functionalization of compounds","GPCR 
ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of insulin secretion","Platelet calcium homeostasis","Stimuli-sensing channels","Arachidonic acid metabolism","R
egulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Bile acid and bile salt metabolism","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by MECP2","Ethanol oxidation"
,"Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","alpha-linolenic (omega3) and linoleic (
omega6) acid metabolism","Free fatty acids regulate insulin secretion","Reduction of cytosolic Ca++ levels","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Activation of gene 
expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Synthesis of bile acids and bile salts","Nuclear Events (kinase and transcription factor activation)","MECP2 regulate
s transcription factors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Eicosanoid ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Endogenous sterols
","alpha-linolenic acid (ALA) metabolism","Intracellular metabolism of fatty acids regulates insulin secretion","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Synthesis of bile acids
 and bile salts via 27-hydroxycholesterol","NGF-stimulated transcription","DNA Repair","Neuronal System",Autophagy,"Metabolism of proteins","Cell Cycle","DNA Double-Strand Break Repair","Metabolism of
 amino acids and derivatives","Transmission across Chemical Synapses",Macroautophagy,"Post-translational protein modification",Mitotic,"Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid cat
abolism","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"M Phase","Homology Directed Repair","Phospholipid metabolism","Activation of NMDA receptors and postsynaptic eve
nts","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or
 Single Strand Annealing (SSA)","Glycerophospholipid biosynthesis","Free fatty acid receptors","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","S
UMOylation of intracellular receptors","Mitotic Anaphase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Activation of AMPK downstream of NM
DARs","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-deri
ved protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ACSL3,ACSL4,FADS1,FFAR1,PPARD,PPARG,PTGS1,PTGS2,SLC8A1,TRPV1}

> <broad_moa>
{"platelet aggregation inhibitor"}

> <synonyms>
{"Octadeca-9,12,15-trienoic acid","Octadeca9,12,15trienoic acid","9,12,15-Octadecatrienoic acid","9,12,15Octadecatrienoic acid","9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-","9,12,15Octadecatrienoic 
acid, (9Z,12Z,15Z)","Linolenic Acid-13C18","Linolenic Acid13C18",CBiol_001952,CBiol001952,CBiol-001952,"CBiol 001952",KBioGR_000096,KBioGR000096,KBioGR-000096,"KBioGR 000096",KBioSS_000096,KBioSS00009
6,KBioSS-000096,"KBioSS 000096","9,12,15-octadecatrienic acid","9,12,15octadecatrienic acid","9,12,15-octadectrienoic acid","9,12,15octadectrienoic acid",T3P2904,"Linolenic acid"}

> <pdid>
PD124579

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{860}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9070   -0.2866    0.0000 O   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 16  1  6
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  3
 38  5  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20785

> <plate>
PLATE 014

> <well>
E9

> <supplier_cmpd_name>
Baccatin III

> <ctcr_id>
3681

> <supplier_cmpd_id>
T2788

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](O)C(=C1C5(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC330753,"Baccatin  cento",CHEMBL2005552,s3928,CCG-270153,CCG270153,NSC-330753,NCI60_002895,NCI60002895,NCI60-002895,"NCI60 002895","NSC 330753
NSC 330753","Baccatin III"}

> <pdid>
PD000641

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{332624}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  9  1  0
 28 14  1  0
 28 29  1  6
 11 30  1  0
 30  6  1  0
 30 31  1  0
 31  2  1  0
  6 32  1  6
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20786

> <plate>
PLATE 014

> <well>
E10

> <supplier_cmpd_name>
Hederagenin

> <ctcr_id>
4851

> <supplier_cmpd_id>
T3039

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]34C)C2C1)C(O)=O

> <pd_targets>
{SLCO1B1,F3,SLCO1B3}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Metabolism of steroids","Signaling by NTRKs","Bile acid and bile salt metabolism","Signaling by NTRK1
 (TRKA)","Recycling of bile acids and salts","Nuclear Events (kinase and transcription factor activation)","NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001728,Spectrum001728,Spectrum-001728,"Spectrum 001728",SpecPlus_000576,SpecPlus000576,SpecPlus-000576,"SpecPlus 000576",Spectrum2_001621,Spectrum2001621,Spectrum2-001621,"Spectrum2 001621",
Spectrum3_001609,Spectrum3001609,Spectrum3-001609,"Spectrum3 001609",Spectrum4_001680,Spectrum4001680,Spectrum4-001680,"Spectrum4 001680",Spectrum5_000619,Spectrum5000619,Spectrum5-000619,"Spectrum5 0
00619",BSPBio_003217,BSPBio003217,BSPBio-003217,"BSPBio 003217",KBioGR_002239,KBioGR002239,KBioGR-002239,"KBioGR 002239",KBioSS_002208,KBioSS002208,KBioSS-002208,"KBioSS 002208",DivK1c_006672,DivK1c00
6672,DivK1c-006672,"DivK1c 006672",SPECTRUM1504016,SPBio_001681,SPBio001681,SPBio-001681,"SPBio 001681",SCHEMBL12919815,KBio1_001616,KBio1001616,KBio1-001616,"KBio1 001616",KBio2_002208,KBio2002208,KB
io2-002208,"KBio2 002208",KBio2_004776,KBio2004776,KBio2-004776,"KBio2 004776",KBi,T3039,1504016,Hederagenin,HEDERAGENIN}

> <pdid>
PD000767

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708708}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -7.1996    1.6863    0.0000 O   0  0
   -7.8081    3.0582    0.0000 C   0  0
   -9.3004    3.2182    0.0000 C   0  0
   -9.9089    4.5901    0.0000 N   0  0
  -11.4012    4.7501    0.0000 C   0  0
  -12.0093    6.1213    0.0000 C   0  0
   -9.0271    5.8046    0.0000 C   0  0
   -9.6368    7.1751    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 19 28  2  0
 28 29  1  0
 29 30  2  0
 30 12  1  0
 30 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20787

> <plate>
PLATE 014

> <well>
E11

> <supplier_cmpd_name>
Tilorone dihydrochloride

> <ctcr_id>
5733

> <supplier_cmpd_id>
T0244

> <smiles>
CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23

> <pd_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA7,DNAG,REP,KMT2A,MAPT,CFTR}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Epigenetic regulator","Other cytosolic protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Transferase,Reader,"Other ion channel","Smal
l molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor",Bromodomain,"Chloride channel","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","Cystic fibrosis transmembr
ane conductance regulator","Acetylcholine receptor"}

> <pathway_chembl>
{"Ion channels","Other protein targets",Enzymes,"Ligand-gated ion channels","Anti-infective targets","Chromatin modifying enzymes","Other ion channels","Nicotinic acetylcholine receptors","Viral prote
in targets","2.1.1.43 Histone methyltransferases (HMTs)","Chloride channels","Coronavirus (CoV) proteins",CFTR}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Autophagy,"Transmission across Chemical Synapses","Infectious disease","RNA Polymerase II Transcription",Macroautophagy,"Neurotransmitter r
eceptors and postsynaptic signal transmission","SARS-CoV Infections","Generic Transcription Pathway","Selective autophagy","Acetylcholine binding and downstream events","SARS-CoV-2 Infection","Transcr
iptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events",Aggrephagy,"Postsynaptic nicotinic acetylcholine receptors","SARS-CoV-2 Genome Replication and Transcription","RUNX
1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Rep
lication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"interferon inducer"}

> <synonyms>
{27591-97-5,27591975,Bis-DEAE-fluorenone,BisDEAEfluorenone,Tilorona,Tiloronum,"2,7-Bis-DEAE-fluorenone","2,7BisDEAEfluorenone",UNII-O6W7VEW6KS,UNIIO6W7VEW6KS,C25H34N2O3,"Amixin IC","Tilorone hydrochlo
ride","2,7-Bis(2-(diethylamino)ethoxy)-9H-fluoren-9-one","2,7Bis(2(diethylamino)ethoxy)9Hfluoren9one",9H-Fluoren-9-one,9HFluoren9one,2,7-bis(2-(diethylamino)eth,7bis(2(diethylamino)eth,T0244,2300009,"
Tilorone dihydrochloride",TILORONE}

> <pdid>
PD000088

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{5475}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   12.7436    6.7870    0.0000 C   0  0
   11.2519    6.6299    0.0000 C   0  0
   10.6409    5.2591    0.0000 C   0  0
    9.1483    5.1018    0.0000 C   0  0
    8.5373    3.7310    0.0000 C   0  0
    7.0448    3.5738    0.0000 C   0  0
    6.4338    2.2030    0.0000 C   0  0
    4.9412    2.0457    0.0000 C   0  0
    4.3302    0.6749    0.0000 C   0  0
    2.8377    0.5177    0.0000 C   0  0
    2.2267   -0.8531    0.0000 C   0  0
    3.1112   -2.0656    0.0000 C   0  0
    2.5034   -3.4369    0.0000 O   0  0
    4.6028   -1.9068    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.1234   -2.3817    0.0000 C   0  0
    1.0053   -3.5951    0.0000 O   0  0
   -1.3683   -2.5393    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20788

> <plate>
PLATE 014

> <well>
E12

> <supplier_cmpd_name>
Spiculisporic Acid

> <ctcr_id>
5758

> <supplier_cmpd_id>
T2828

> <smiles>
CCCCCCCCCCC(C(O)=O)C1(CCC(=O)O1)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Spiculisporic acid",469-77-2,469772,"4,5-Dicarboxy-gamma-pentadecanolactone","4,5Dicarboxygammapentadecanolactone","Spiculesporic acid",MLS003115257,NSC244387,"4,5-dicarboxy-4-pentadecanolide","4,5d
icarboxy4pentadecanolide","2-(1-carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid","2(1carboxyundecyl)5oxotetrahydrofuran2carboxylic acid",65759-98-0,65759980,SPICULISPORICACID,SCHEM,T2828,"NSC 2
44387","Spiculisporic Acid","SPICULISPORIC ACID"}

> <pdid>
PD000138

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{316426}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    7.7843   -6.0151    0.0000 C   0  0
    9.0854   -5.2688    0.0000 C   0  0
    9.0897   -3.7688    0.0000 C   0  0
    7.7928   -3.0151    0.0000 C   0  0
    6.4915   -3.7614    0.0000 C   0  0
    6.4873   -5.2614    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    7.7970   -1.5151    0.0000 O   0  0
   10.3908   -3.0225    0.0000 O   0  0
   10.3823   -6.0225    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 23 24  1  0
 24 15  1  0
 24 25  2  0
 22 26  1  0
 20 27  1  0
 16 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 11 35  1  0
 35 36  1  0
 10 37  1  0
  9 38  1  0
  4 39  1  0
  3 40  1  0
  2 41  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20789

> <plate>
PLATE 014

> <well>
E13

> <supplier_cmpd_name>
Leucoside

> <ctcr_id>
13271

> <supplier_cmpd_id>
T3S1390

> <smiles>
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Leucoside,Rustoside,27661-51-4,27661514,FT-0775582,FT0775582,T3S1390}

> <pdid>
PD071356

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74977996}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0387   -1.4373    0.0000 O   0  0
   -9.2844   -3.5342    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 21 26  1  0
 20 27  1  0
 12 28  1  0
  6 29  1  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20790

> <plate>
PLATE 014

> <well>
E14

> <supplier_cmpd_name>
Ruscogenin

> <ctcr_id>
13272

> <supplier_cmpd_id>
T6S1256

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0775876,FT0775876,T6S1256,Ruscogenin}

> <pdid>
PD085573

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3842686}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2237   -5.5078    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  7  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25  3  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20791

> <plate>
PLATE 014

> <well>
E15

> <supplier_cmpd_name>
Geniposidic Acid

> <ctcr_id>
4154

> <supplier_cmpd_id>
T2136

> <smiles>
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NSC282171,NSC-282171,LS-14518,LS14518,FT-0626643,FT0626643,T2136,S2413,"Geniposidic Acid","Geniposidic acid"}

> <pdid>
PD011966

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{323273}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.9306    2.9571    0.0000 C   0  0
   -2.0568    4.1751    0.0000 C   0  0
   -2.6757    5.5414    0.0000 C   0  0
   -1.8018    6.7606    0.0000 O   0  0
   -4.1685    5.6887    0.0000 C   0  0
   -4.7873    7.0551    0.0000 O   0  0
   -5.0423    4.4695    0.0000 C   0  0
   -4.4234    3.1044    0.0000 C   0  0
   -5.0247    1.7302    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.2621    0.1279    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  5  1  0
 20 21  2  0
 21  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20792

> <plate>
PLATE 014

> <well>
E16

> <supplier_cmpd_name>
Brazilin

> <ctcr_id>
2269

> <supplier_cmpd_id>
T6S1784

> <smiles>
Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1

> <pd_targets>
{HPGD,THRB,HSD17B10,ALDH1A1,ALOX15,MAPK1,CYP3A4,KMT2A,MEN1,KDM4E,MAZF,MAPT,PSIP1,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Nuclear receptor",Oxidoreductase,Kinase,"Cytochrome P450",Reader,Eraser,"Nuclear hormone recepto
r subfamily 1","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Cytochrome P450 family 3A","Jumo
nji domain-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A member 2","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone r
eceptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","1A. Thyroid hormone receptors",Li
poxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinases)","ERK su
bfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Metabolism of lipids","Post-translational protein modification","Metabolism of amino a
cids and derivatives","Biological oxidations","Innate Immune System","Transmission across Chemical Synapses","Infectious disease","RNA Polymerase II Transcription","Biosynthesis of specialized proreso
lving mediators (SPMs)",SUMOylation,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal 
transmission","HIV Infection","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Tol
l Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional regulation by RUNX3","Biosynthesis of D-series resolvins","SUMOylation of int
racellular receptors","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","RUNX
3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of 
NMDARs","Integration of provirus","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Brasilin,474-07-7,474077,Superbresiline,"Hypernic extract","Limawood extract",MLS002638060,"Pernambuco extract",NSC8661,BRASILINE,"7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,9,10-tetrol","7,11bdihyd
ro6Hindeno(2,1c)chromene3,6a,9,10tetrol",SMR001547554,7,11b-dihydro-6H-indeno(2,11bdihydro6Hindeno(2,1-c)(1)benzopyran,1c)(1)benzopyran,T6S1784,200012,BRAZILIN,Brazilin}

> <pdid>
PD002241

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222515}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 24  0  0  0  0            999 V2000
   17.4595   -0.0200    0.0000 O   0  0
   14.9595   -0.0200    0.0000 O   0  0
   12.4595   -0.0200    0.0000 O   0  0
    9.9595   -0.0200    0.0000 K   0  3
    7.4595   -0.0200    0.0000 K   0  3
   -3.6666    2.8329    0.0000 O   0  5
   -3.6563    1.3330    0.0000 C   0  0
   -4.9504    0.5745    0.0000 O   0  0
   -2.3500    0.5900    0.0000 C   0  0
   -2.3500   -0.5400    0.0000 O   0  0
   -1.1700   -1.1900    0.0000 Sb  0  0
    0.0000   -0.6200    0.0000 O   0  0
    1.1800   -1.1900    0.0000 C   0  0
    2.3600   -0.5400    0.0000 C   0  0
    2.3600    0.5900    0.0000 O   0  0
    1.1800    1.1700    0.0000 Sb  0  0
    0.0000    0.5900    0.0000 O   0  0
   -1.1700    1.1700    0.0000 C   0  0
   -1.1700    2.2900    0.0000 C   0  0
   -2.2307    3.3507    0.0000 O   0  0
    1.1800    2.2900    0.0000 O   0  0
    3.6896   -1.2410    0.0000 C   0  0
    3.7480   -2.7399    0.0000 O   0  5
    4.9588   -0.4414    0.0000 O   0  0
    1.1800   -2.3300    0.0000 C   0  0
    2.2407   -3.3907    0.0000 O   0  0
   -1.1700   -2.3300    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
 27 11  1  0
M  CHG  4   4   1   5   1   6  -1  23  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20793

> <plate>
PLATE 014

> <well>
E17

> <supplier_cmpd_name>
Potassium antimonyl tartrate sesquihydrate

> <ctcr_id>
11330

> <supplier_cmpd_id>
T0831

> <smiles>
O.O.O.[K+].[K+].[O-]C(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C([O-])=O)C(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SSTOXCID9,SSTOX-CID-9,"SSTOX CID 9","dipotassium bis(mu-tartrato(4-))diantimonate(2-) trihydrate","dipotassium bis(mutartrato(4))diantimonate(2) trihydrate","Potassium antimonyl tartrate sesquihydrat
e",DSSTox_CID_96,DSSToxCID96,DSSTox-CID-96,"DSSTox CID 96",DSSTox_RID_79431,DSSToxRID79431,DSSTox-RID-79431,"DSSTox RID 79431",DSSTox_GSID_39240,DSSToxGSID39240,DSSTox-GSID-39240,"DSSTox GSID 39240",T
ox21_202583,Tox21202583,Tox21-202583,"Tox21 202583",AKOS015912674,CCG-213511,CCG213511,NCGC00260132-01,NCGC0026013201,CAS-28300-74-5,CAS28300745,FT-0622433,FT0622433,C1134,T0831}

> <pdid>
PD000635

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16682736}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.9002   -5.2509    0.0000 O   0  0
   -5.2003   -5.9990    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2998   -3.7531    0.0000 O   0  0
   -1.3020   -5.2531    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22  8  1  0
 22 13  1  0
 21 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20794

> <plate>
PLATE 014

> <well>
E18

> <supplier_cmpd_name>
S-Isocorydine(+)

> <ctcr_id>
2096

> <supplier_cmpd_id>
T2832

> <smiles>
COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O

> <pd_targets>
{KDM4E,LEF,CYP1A2,HSD17B10,CYP3A4,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Cytochrome P450",Oxidoreductase,Hydrolase,"Lysine demethylase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Jumonji domain-
containing","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Metallo protease M34 family","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Uptake and actions of bacterial toxins","Phase I - Functionalizatio
n of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type
","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteanine,"Luteanine (aporphine)",Izokoridin,(+)-(S)-Isocorydine,(+)(S)Isocorydine,Artabotrin,Artabotrine,Luteanin,d-Isocorydine,dIsocorydine,36284-37-4,36284374,NSC32979,S-(+)-Isocorydine,S(+)Isocor
ydine,dl-Isocorydine,dlIsocorydine,NSC645316,(+)-S-Isocorydine,(+)SIsocorydine,"Lindcarpine,O-dimethyl-","Lindcarpine,Odimethyl",Lindcarpine,O-dimethyl-*,Odimethyl*,T2832,T4291,"NSC 32979",S-Isocorydi
ne(+),"(+)-Isocorydine hydrochloride"}

> <pdid>
PD001550

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{48704}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20795

> <plate>
PLATE 014

> <well>
E19

> <supplier_cmpd_name>
Triacontanol

> <ctcr_id>
1405

> <supplier_cmpd_id>
T3252

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.1143    4.0030    0.0000 O   0  0
    0.5042    5.3733    0.0000 C   0  0
   -0.9876    5.2165    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8032   -7.6233    0.0000 C   0  0
    2.4133   -6.2530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 17  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20796

> <plate>
PLATE 014

> <well>
E20

> <supplier_cmpd_name>
Chelidonine

> <ctcr_id>
13273

> <supplier_cmpd_id>
T5S0055

> <smiles>
CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6

> <pd_targets>
{CYP3A4,LMNA,KMT2A,MEN1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Cytochrome P450",Reader,Oxidoreductase,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Phase I - Functionalization of compounds","Biosyn
thesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CHELIDONINE (+)",TNP00274,NSC646661,Spectrum_001123,Spectrum001123,Spectrum-001123,"Spectrum 001123",SpecPlus_000569,SpecPlus000569,SpecPlus-000569,"SpecPlus 000569",Spectrum2_000585,Spectrum2000585
,Spectrum2-000585,"Spectrum2 000585",Spectrum3_000625,Spectrum3000625,Spectrum3-000625,"Spectrum3 000625",Spectrum4_001879,Spectrum4001879,Spectrum4-001879,"Spectrum4 001879",Spectrum5_000478,Spectrum
5000478,Spectrum5-000478,"Spectrum5 000478",BSPBio_002190,BSPBio002190,BSPBio-002190,"BSPBio 002190",KBioGR_002381,KBioGR002381,KBioGR-002381,"KBioGR 002381",KBioSS_001603,KBioSS001603,KBioSS-001603,"
KBioSS 001603",DivK1c_006665,DivK1c006665,DivK1c-006665,"DivK1c 006665",SCHEMBL679625,SPECTRUM1500824,SPBio_000430,SPBio000430,SPBio-000430,"SPBio 000430",CHEMBL4,T5S0055,Chelidonine}

> <pdid>
PD070594

> <targets>
{Others}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{10147}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -0.4131   -0.5338    0.0000 C   0  0
    1.0856   -0.5676    0.0000 C   0  0  1  0  0  0
    0.3078   -1.8492    0.0000 O   0  0
    1.8659   -1.9175    0.0000 C   0  0  2  0  0  0
    3.3040   -1.5823    0.0000 C   0  0  2  0  0  0
    4.7367   -2.0817    0.0000 C   0  0  1  0  0  0
    4.8924   -0.6625    0.0000 C   0  0
    6.1783    0.1098    0.0000 O   0  0
    3.5181   -0.1137    0.0000 C   0  0
    3.0840    1.2516    0.0000 C   0  0
    3.9023    2.4294    0.0000 C   0  0  2  0  0  0
    2.7032    3.2694    0.0000 C   0  0  2  0  0  0
    1.5277    2.2506    0.0000 C   0  0
    1.9486    0.7391    0.0000 C   0  0
    4.0425    3.9085    0.0000 C   0  0
    3.4241    5.2751    0.0000 C   0  0
    5.5384    3.7975    0.0000 C   0  0
    2.4200   -1.1355    0.0000 C   0  0
    4.7608   -3.5645    0.0000 C   0  0
    3.3325   -4.0226    0.0000 C   0  0  1  0  0  0
    2.4554   -2.8057    0.0000 C   0  0  2  0  0  0
    1.3167   -3.7799    0.0000 O   0  0
    1.0691   -5.2602    0.0000 C   0  0
    2.2270   -6.2138    0.0000 O   0  0
   -0.3362   -5.7869    0.0000 C   0  0
   -0.5837   -7.2671    0.0000 C   0  0
   -1.9876   -7.7956    0.0000 C   0  0
   -2.2320   -9.2756    0.0000 C   0  0
   -1.0724  -10.2272    0.0000 C   0  0
    0.3314   -9.6988    0.0000 C   0  0
    0.5758   -8.2188    0.0000 C   0  0
    2.8635   -5.4474    0.0000 C   0  0
    3.7777   -3.2419    0.0000 O   0  0
    4.2892   -4.6529    0.0000 C   0  0
    3.3242   -5.8013    0.0000 O   0  0
    5.7661   -4.9148    0.0000 C   0  0
    0.8460   -3.0144    0.0000 O   0  0
   -0.6172   -2.6802    0.0000 C   0  0
   -1.6383   -3.7790    0.0000 O   0  0
   -1.0586   -1.2467    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  1  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 11  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  6
  6 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
  4 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20797

> <plate>
PLATE 014

> <well>
E21

> <supplier_cmpd_name>
Euphorbiasteroid

> <ctcr_id>
13274

> <supplier_cmpd_id>
T3220

> <smiles>
C1[C@@]2(O1)[C@H]([C@@H]1[C@@](C(=O)/C(=C\[C@@H]3[C@H](CC2)C3(C)C)/C)(C[C@@H]([C@@H]1OC(=O)Cc1ccccc1)C)OC(=O)C)OC(=O)C

> <pd_targets>
{MAPT,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine
 protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UPHORBIASTEROI,Euphorbiasteroid,"Euphorbia factor L1",28649-59-4,28649594,76376-43-7,76376437,s9410,AKOS037515097,ZINC169295078}

> <pdid>
PD065411

> <targets>
{Others,AMPK}

> <classes>
{Others,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{101306826}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0156    5.9927    0.0000 C   0  0
   -1.3110    5.2364    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20798

> <plate>
PLATE 014

> <well>
E22

> <supplier_cmpd_name>
Astragalin

> <ctcr_id>
13275

> <supplier_cmpd_id>
T6S1101

> <smiles>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Kaempferol-3-O-galactoside,Kaempferol3Ogalactoside,23627-87-4,23627874,"Astragaline;3-Glucosylkaempferol;Kaempferol 3-beta-D-glucopyranoside","Astragaline;3Glucosylkaempferol;Kaempferol 3betaDglucopy
ranoside","Kaempferol 3-galactoside","Kaempferol 3galactoside",HMS3345C13,HMS3355G01,DB-051494,DB051494,FT-0602874,FT0602874,A827420,"3-O-b-D-Galactopyranosyloxy-4',5,7-trihydroxyflavone","3ObDGalacto
pyranosyloxy4',5,7trihydroxyflavone",T6S1101,Astragalin}

> <pdid>
PD063634

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5462193}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    2.5709   -7.4990    0.0000 C   0  0
    2.5790   -5.9990    0.0000 C   0  0  1  0  0  0
    1.2840   -5.2421    0.0000 C   0  0  1  0  0  0
    1.2920   -3.7421    0.0000 C   0  0  2  0  0  0
    2.5950   -2.9991    0.0000 C   0  0  2  0  0  0
    3.8901   -3.7560    0.0000 C   0  0  1  0  0  0
    3.8820   -5.2560    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4901   -3.7638    0.0000 C   0  0  2  0  0  0
    6.4891   -5.2639    0.0000 C   0  0  2  0  0  0
    7.7876   -6.0147    0.0000 C   0  0  1  0  0  0
    9.0872   -5.2656    0.0000 C   0  0  2  0  0  0
    9.0882   -3.7656    0.0000 O   0  0
    7.7896   -3.0146    0.0000 C   0  0  1  0  0  0
    7.7937   -1.5138    0.0000 O   0  0
    9.0950   -0.7661    0.0000 C   0  0
    9.1012    0.7339    0.0000 C   0  0
   10.4033    1.4785    0.0000 O   0  0
   11.6993    0.7232    0.0000 C   0  0
   13.0014    1.4678    0.0000 C   0  0
   14.2973    0.7124    0.0000 C   0  0
   14.2911   -0.7876    0.0000 C   0  0
   12.9890   -1.5322    0.0000 C   0  0
   11.6931   -0.7768    0.0000 C   0  0
   10.3909   -1.5215    0.0000 C   0  0
   10.3847   -3.0214    0.0000 O   0  0
   12.9828   -3.0322    0.0000 O   0  0
   15.5994    1.4570    0.0000 O   0  0
    7.8046    1.4896    0.0000 C   0  0
    6.5012    0.7471    0.0000 C   0  0
    5.2065    1.5046    0.0000 C   0  0
    5.2151    3.0045    0.0000 C   0  0
    6.5184    3.7471    0.0000 C   0  0
    7.8131    2.9897    0.0000 C   0  0
    3.9204    3.7620    0.0000 O   0  0
    3.9040    0.7589    0.0000 O   0  0
    3.8975   -0.7411    0.0000 C   0  0
   10.3849   -6.0196    0.0000 C   0  0
   10.3817   -7.5196    0.0000 O   0  0
    7.7866   -7.5147    0.0000 O   0  0
    5.1896   -6.0130    0.0000 O   0  0
    2.6031   -1.4991    0.0000 O   0  0
   -0.0030   -2.9851    0.0000 O   0  0
   -0.0191   -5.9851    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  2  0
 23 27  1  0
 21 28  1  0
 17 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 31 36  1  0
 36 37  1  0
 12 38  1  6
 38 39  1  0
 11 40  1  1
 10 41  1  6
  5 42  1  1
  4 43  1  1
  3 44  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20799

> <plate>
PLATE 014

> <well>
F3

> <supplier_cmpd_name>
Isorhamnetin 3-O-neohesperidin

> <ctcr_id>
13276

> <supplier_cmpd_id>
T3799

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c(oc2cc(cc(c2c1=O)O)O)c1cc(c(cc1)O)OC)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SORHAMNETIN 3ONEOHESPERIDI",Isorhamnetin-3-O-neohespeidoside,Isorhamnetin3Oneohespeidoside,"Isorhamnetin 3-O-neohesperoside","Isorhamnetin 3Oneohesperoside",55033-90-4,55033904,"Isorhamnetin 3-O-neo
hesperidin","Isorhamnetin 3Oneohesperidin",Isorhamnetin-3-O-nehesperidine,Isorhamnetin3Onehesperidine,"isorhamnetin 3-O-neohesperidoside","isorhamnetin 3Oneohesperidoside",CHEMBL442566,HY-N0778,HYN077
8,CI0038,MFCD11042252,ZI,T3799}

> <pdid>
PD065239

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11664505}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
   -4.3986    1.5905    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  1  0  0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -4.3986   -1.2490    0.0000 C   0  0  1  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -3.2220    0.7964    0.0000 C   0  0  1  0  0  0
   -3.2220    2.1540    0.0000 C   0  0
   -2.0273    2.8238    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
  6 19  1  1
  6 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20800

> <plate>
PLATE 014

> <well>
F4

> <supplier_cmpd_name>
Kaurenoic acid

> <ctcr_id>
13277

> <supplier_cmpd_id>
T3929

> <smiles>
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O

> <pd_targets>
{PTPN1,DHODH,HSD11B1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Oxidoreductase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional Regulation by MECP2","M
etabolism of steroid hormones","MECP2 regulates neuronal receptors and channels","Glucocorticoid biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kaurenoic acid","Kauren-19-oic acid","Kauren19oic acid","Ent-kaurenoic acid","Entkaurenoic acid",6730-83-2,6730832,"Kaurenic acid",CHEBI:15417,"Kaur-16-en-18-oic acid","Kaur16en18oic acid","Kaur-16-
en-18-oic acid, (4alpha)-","Kaur16en18oic acid, (4alpha)","ent-Kaur-16-en-19-oic acid","entKaur16en19oic acid","CCRIS 1514","NSC 339145","Cunabic acid",NSC339145,T3929}

> <pdid>
PD087404

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73062}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 11  0  0  1  0            999 V2000
   11.5999    0.3750    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20801

> <plate>
PLATE 014

> <well>
F5

> <supplier_cmpd_name>
D-Mannosamine hydrochloride

> <ctcr_id>
13278

> <supplier_cmpd_id>
T4709

> <smiles>
Cl.N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"MANNOSAMINE HYDROCHLORID",5505-63-5,5505635,"(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride","(2S,3R,4S,5R)2Amino3,4,5,6tetrahydroxyhexanal hydrochloride","2-Amino-2-deoxy-D-mannose
 hydrochloride","2Amino2deoxyDmannose hydrochloride","D-Mannose, 2-amino-2-deoxy-, hydrochloride","DMannose, 2amino2deoxy, hydrochloride","(2S,3R,4S,5R)-2-AMINO-3,4,5,6-TETRAHYDROXYHEXANAL HCL","(2S,3
R,4S,5R)2AMINO3,4,5,6TETRAHYDROXYHEXANAL HCL",D-Man,DMan,T4709,"D-Mannosamine hydrochloride"}

> <pdid>
PD144372

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9899264}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   10.4016   -1.4971    0.0000 O   0  0
    9.1038   -2.2494    0.0000 C   0  0
    9.1069   -3.7494    0.0000 O   0  0
    7.8030   -1.5008    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    1.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5961    2.9994    0.0000 C   0  0
    1.7309    2.4979    0.0000 O   0  0
    2.5930    4.4994    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    1.7500    0.0000 O   0  0
   15.5992    0.0004    0.0000 O   0  0
   11.7030    2.2508    0.0000 C   0  0
   13.0038    2.9994    0.0000 C   0  0
   13.8690    2.4979    0.0000 O   0  0
   13.0069    4.4994    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20802

> <plate>
PLATE 014

> <well>
F6

> <supplier_cmpd_name>
Pentetic Acid

> <ctcr_id>
6070

> <supplier_cmpd_id>
T0420

> <smiles>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <pd_targets>
{LMNA,KDM4E,CYP2C19,ALD,BLM,TSHR,PMP22,NFO,ACE,BLAVIM,APP,EYA2,BLAIMP-1,BLANDM-1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein",Eraser,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Lysine demethylase","Cytochr
ome P450 family 2","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 2C19",Phosphodiesterase,Protease,"Phosphodiestera
se 4","Metallo protease","Phosphodiesterase 4B","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Glycoprotein hormone receptor
s","Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Developmental Biology",Mitotic,"Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development","M Phase","Phas
e I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Cytochrome P4
50 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitotic Anaphase",Xenobiotics,"HDR through Hom
ologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","AD
ORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of proteins","Imm
une System","Peptide hormone metabolism","Innate Immune System","Metabolism of Angiotensinogen to Angiotensins","Toll-like Receptor Cascades","DNA Double Strand Break Response","Toll Like Receptor 5 (
TLR5) Cascade","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphor
ylation and activation of IKKs complex"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{"Pentetic acid","diethylenetriaminepentaacetic acid",67-43-6,67436,DTPA,Detapac,Detarex,"Complexon V","Titriplex V","Perma kleer","Monaquest CAI","Hamp-Ex Acid","HampEx Acid",Penthanil,"Dabeersen 503
","CHEL 330 acid",Pentacarboxymethyldiethylenetriamine,Diet,T0420,Prestw-941,"Pentetic Acid"}

> <pdid>
PD000202

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3053}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.5018    3.7420    0.0000 O   0  0
    7.7992    2.9877    0.0000 C   0  0  1  0  0  0
    9.1021    3.7311    0.0000 C   0  0  1  0  0  0
   10.3974    2.9745    0.0000 C   0  0  2  0  0  0
   10.3898    1.4746    0.0000 C   0  0  1  0  0  0
    9.0870    0.7311    0.0000 C   0  0  2  0  0  0
    7.7917    1.4877    0.0000 O   0  0
    9.0825   -0.7697    0.0000 C   0  0
   10.3788   -1.5244    0.0000 O   0  0
   11.6850    0.7180    0.0000 O   0  0
   11.7002    3.7180    0.0000 O   0  0
    9.1097    5.2311    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
  2 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20803

> <plate>
PLATE 014

> <well>
F7

> <supplier_cmpd_name>
Liquiritin

> <ctcr_id>
13279

> <supplier_cmpd_id>
T2899

> <smiles>
C1[C@H](Oc2c(C1=O)ccc(c2)O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{NA,P4HB}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Liquiritin,Liquiritoside,551-15-5,551155,"7-Hydroxyflavanone 4'-O-glucoside","7Hydroxyflavanone 4'Oglucoside",Likviritin,UNII-T0O79T74CD,UNIIT0O79T74CD,CHEBI:80845,T0O79T74CD,"4',7-Dihydroxyflavanone
 4'-(beta-D-glucopyranoside)","4',7Dihydroxyflavanone 4'(betaDglucopyranoside)",4'-O-beta-D-glucopyranosyl-7-hydroxyflavan-4-one,4'ObetaDglucopyranosyl7hydroxyflavan4one,Likviriton,4',7-Dihy,7Dihy,T28
99}

> <pdid>
PD056314

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{503737}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  4  3  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20804

> <plate>
PLATE 014

> <well>
F8

> <supplier_cmpd_name>
Dimethyl sulfoxide

> <ctcr_id>
10908

> <supplier_cmpd_id>
T0341

> <smiles>
CS(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dimethyl sulfoxide",DMSO,67-68-5,67685,"Methyl sulfoxide",Methylsulfinylmethane,Dimethylsulfoxide,"Dimethyl sulphoxide","Methane, sulfinylbis-","Methane, sulfinylbis",Demsodrox,Demasorb,Demavet,Dime
xide,Domoso,Dromisol,Durasorb,Infiltrina,Somipront,Syntexan,Delt,T0341,"Dimethyl sulfoxide"}

> <pdid>
PD009810

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{679}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -1.2769   -5.8600    0.0000 C   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0398   -5.5752    0.0000 C   0  0
    1.5760   -7.0025    0.0000 C   0  0
    2.5796   -8.1185    0.0000 C   0  0
    2.1160   -9.5451    0.0000 O   0  0
    4.0469   -7.8071    0.0000 O   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7633   -1.8998    0.0000 C   0  0
   -7.1363   -1.2958    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7896    1.3726    0.0000 C   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6377    5.6245    0.0000 C   0  0
   -1.0308    6.9962    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6856    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.1959    2.3547    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7429   -0.5392    0.0000 C   0  0
    6.9101    0.4043    0.0000 C   0  0
    8.3111   -0.1338    0.0000 C   0  0
    9.4776    0.8092    0.0000 O   0  0
    8.5450   -1.6154    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
 24  9  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 19  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 15  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35 37  2  0
 37 11  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20805

> <plate>
PLATE 014

> <well>
F9

> <supplier_cmpd_name>
Protoporphyrin IX

> <ctcr_id>
1681

> <supplier_cmpd_id>
T1192

> <smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC(=O)O

> <pd_targets>
{HSPD1,HSPE1,GROES,GROL}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC26671872,ZINC100028757,ZINC100235333,1501111,"PROTOPORPHYRIN IX"}

> <pdid>
PD069374

> <targets>
{Endogenous Metabolite}

> <classes>
{hepatoprotectant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{408895}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.9876   -5.2165    0.0000 C   0  0
   -1.8691   -6.4288    0.0000 C   0  0
   -1.2590   -7.7991    0.0000 C   0  0
    0.2328   -7.9559    0.0000 C   0  0
    1.1144   -6.7423    0.0000 C   0  0
    0.5042   -5.3733    0.0000 C   0  0
    1.1143   -4.0030    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  3
 21 13  1  0
 14 22  1  0
 22 23  1  0
 23 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20806

> <plate>
PLATE 014

> <well>
F10

> <supplier_cmpd_name>
Dehydroevodiamine

> <ctcr_id>
13281

> <supplier_cmpd_id>
T2S2335

> <smiles>
CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dehydroevodiamine,67909-49-3,67909493,C19H15N3O,HMS3885I06,HY-N2106,HYN2106,7999AH,MFCD11656140,AKOS016010126,ZINC103550758,CCG-267480,CCG267480,AK115150,BS-17904,BS17904,CS-0018627,CS0018627,FT-0689
188,FT0689188,Q-100762,Q100762,T2S2335}

> <pdid>
PD087197

> <targets>
{Others}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{9817839}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
   -5.6256   -5.6904    0.0000 C   0  0
   -5.1619   -7.1170    0.0000 S   0  0
   -3.6940   -7.4297    0.0000 C   0  0
   -3.2301   -8.8570    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -0.7600   -8.0526    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2445   -5.8214    0.0000 N   0  0
    1.7084   -7.2487    0.0000 C   0  0
    0.7045   -8.3632    0.0000 O   0  0
    3.1763   -7.5614    0.0000 C   0  0
    3.6403   -8.9887    0.0000 C   0  0
    5.1081   -9.3015    0.0000 N   0  0
    5.5721  -10.7288    0.0000 C   0  0
    4.5682  -11.8434    0.0000 O   0  0
    7.0400  -11.0416    0.0000 O   0  0
    7.5040  -12.4689    0.0000 C   0  0
    8.9710  -12.7815    0.0000 C   0  0
    7.9670  -13.8956    0.0000 C   0  0
    6.5001  -13.5834    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -0.3182  -10.8030    0.0000 O   0  0
   -2.2988  -11.7138    0.0000 N   0  0
   -1.8332  -13.1406    0.0000 C   0  0  1  0  0  0
   -0.3641  -13.4473    0.0000 C   0  0
    0.6368  -12.3290    0.0000 C   0  0
    0.3247  -11.3790    0.0000 O   0  0
    2.1052  -12.6356    0.0000 O   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -4.3031  -13.9482    0.0000 O   0  0
   -2.3698  -15.6846    0.0000 N   0  0
   -3.3720  -16.8018    0.0000 C   0  0  1  0  0  0
   -2.9064  -18.2286    0.0000 C   0  0
   -3.9086  -19.3458    0.0000 C   0  0
   -3.4454  -20.7725    0.0000 C   0  0
   -4.4492  -21.8871    0.0000 C   0  0
   -5.9164  -21.5750    0.0000 C   0  0
   -6.3797  -20.1483    0.0000 C   0  0
   -5.3758  -19.0338    0.0000 C   0  0
   -4.8411  -16.4951    0.0000 C   0  0
   -5.3094  -15.0700    0.0000 N   0  0
   -5.8415  -17.6128    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 44 52  1  0
 52 53  1  0
 52 54  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20807

> <plate>
PLATE 014

> <well>
F11

> <supplier_cmpd_name>
Pentagastrin

> <ctcr_id>
11299

> <supplier_cmpd_id>
T4579

> <smiles>
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

> <pd_targets>
{CCKAR,CCKBR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Peptide ligand-binding receptors",
"Gastrin-CREB signalling pathway via PKC and MAPK"}

> <broad_targets>
{CCKBR}

> <broad_moa>
{"CCK receptor agonist"}

> <synonyms>
{5534-95-2,5534952,UNII-EF0NX91490,UNIIEF0NX91490,"AY 6608",AY-6608,AY6608,CHEMBL1328,EF0NX91490,ICI-50123,ICI50123,MFCD00076515,"ICI 50,123",DSSTox_CID_28918,DSSToxCID28918,DSSTox-CID-28918,"DSSTox C
ID 28918",DSSTox_RID_83185,DSSToxRID83185,DSSTox-RID-83185,"DSSTox RID 83185",DSSTox_GSID_48992,DSSToxGSID48992,DSSTox-GSID-48992,"DSSTox GSID 48992",Gastrodiagnost,Pentagastrina,Pentagastrine,Pentaga
strinum,Petogasrin,CAS-55,CAS55,T4579,Pentagastrin}

> <pdid>
PD000197

> <targets>
{Others,Cholecystokinin Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9853654}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    2.6057   -7.4949    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0  1  0  0  0
    1.3066   -5.2450    0.0000 C   0  0  1  0  0  0
    1.3065   -3.7450    0.0000 C   0  0  2  0  0  0
    2.6055   -2.9949    0.0000 C   0  0  2  0  0  0
    3.9047   -3.7448    0.0000 C   0  0  1  0  0  0
    3.9046   -5.2449    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    6.5047   -3.7387    0.0000 C   0  0  2  0  0  0
    7.8032   -2.9878    0.0000 C   0  0  2  0  0  0
    9.1027   -3.7369    0.0000 C   0  0  2  0  0  0
    9.1038   -5.2369    0.0000 C   0  0
    7.8052   -5.9878    0.0000 O   0  0
    6.5056   -5.2387    0.0000 C   0  0  1  0  0  0
    5.2079   -5.9926    0.0000 O   0  0
    5.2110   -7.4934    0.0000 C   0  0  1  0  0  0
    6.5131   -8.2381    0.0000 C   0  0
    6.5193   -9.7381    0.0000 C   0  0
    5.2234  -10.4934    0.0000 C   0  0  1  0  0  0
    3.9213   -9.7488    0.0000 C   0  0  2  0  0  0
    3.9151   -8.2488    0.0000 C   0  0  1  0  0  0
    3.9456   -6.7491    0.0000 C   0  0
    2.6548   -9.0256    0.0000 C   0  0
    1.7631   -8.5729    0.0000 O   0  0
    2.6253  -10.5042    0.0000 C   0  0
    2.6315  -12.0041    0.0000 C   0  0
    3.9337  -12.7488    0.0000 C   0  0  2  0  0  0
    5.2296  -11.9934    0.0000 C   0  0  2  0  0  0
    6.5317  -12.7380    0.0000 C   0  0
    6.5379  -14.2380    0.0000 C   0  0
    5.2420  -14.9934    0.0000 C   0  0
    3.9399  -14.2488    0.0000 C   0  0  1  0  0  0
    2.6439  -15.0041    0.0000 C   0  0
    2.6501  -16.5041    0.0000 C   0  0
    3.9523  -17.2487    0.0000 C   0  0  2  0  0  0
    5.2482  -16.4934    0.0000 C   0  0  1  0  0  0
    6.5503  -17.2380    0.0000 C   0  0
    6.5565  -18.7380    0.0000 C   0  0
    5.2606  -19.4933    0.0000 C   0  0
    3.9585  -18.7487    0.0000 C   0  0
    7.8342  -17.9522    0.0000 C   0  0
    6.5275  -20.2377    0.0000 C   0  0
    3.9461  -15.7479    0.0000 C   0  0
    3.0783  -15.2510    0.0000 O   0  0
    4.8102  -15.2446    0.0000 O   0  0
    3.0718  -13.7523    0.0000 C   0  0
    3.0697  -13.2523    0.0000 C   0  0
    6.5255  -11.2380    0.0000 C   0  0
   10.4004   -2.9829    0.0000 O   0  0
   10.3973   -1.4821    0.0000 C   0  0  1  0  0  0
   11.6932   -0.7266    0.0000 C   0  0  1  0  0  0
   11.6870    0.7733    0.0000 C   0  0  2  0  0  0
   10.3849    1.5180    0.0000 C   0  0  1  0  0  0
    9.0889    0.7626    0.0000 C   0  0  2  0  0  0
    9.0951   -0.7374    0.0000 O   0  0
    7.7876    1.5103    0.0000 C   0  0
    7.7836    3.0103    0.0000 O   0  0
   10.3787    3.0180    0.0000 O   0  0
   12.9829    1.5287    0.0000 O   0  0
   12.9953   -1.4712    0.0000 O   0  0
    7.8022   -1.4878    0.0000 O   0  0
    2.6055   -1.9949    0.0000 O   0  0
    0.0074   -2.9950    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 20 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 38 42  1  0
 35 43  1  1
 43 44  2  0
 43 45  1  0
 32 46  1  6
 27 47  1  1
 19 48  1  1
 11 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  6
 56 57  1  0
 53 58  1  1
 52 59  1  6
 51 60  1  1
 10 61  1  1
  5 62  1  1
  4 63  1  1
  3 64  1  6
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20808

> <plate>
PLATE 014

> <well>
F12

> <supplier_cmpd_name>
Pulsatilla saponin D

> <ctcr_id>
13282

> <supplier_cmpd_id>
T3909

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C
O)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pulsatilla saponin D",68027-15-6,68027156,"Hederacolchiside A",CHEBI:66790,"Anemoside D","Pulsatilla saponin D?SB365?",CHEMBL479310,SCHEMBL4931339,HY-N0834,HYN0834,2878AH,MFCD28124361,s9308,ZINC2533
87938,ACN-035215,ACN035215,CCG-270569,CCG270569,Q27135421,T3909}

> <pdid>
PD011939

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11650910}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20809

> <plate>
PLATE 014

> <well>
F13

> <supplier_cmpd_name>
Acedoben

> <ctcr_id>
13283

> <supplier_cmpd_id>
T0315

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)O

> <pd_targets>
{MTCA1,TSHR,MTCA2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Lyase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"4Acetamidobenzoic acid",556-08-1,556081,Acedoben,"4-(Acetylamino)benzoic acid","4(Acetylamino)benzoic acid","p-Acetamidobenzoic acid","pAcetamidobenzoic acid",4-Carboxyacetanilide,4Carboxyacetanilid
e,"p-Acetylamino benzoic acid","pAcetylamino benzoic acid","Benzoic acid, 4-(acetylamino)-","Benzoic acid, 4(acetylamino)","4-Acetylaminobenzoic acid","4Acetylaminobenzoic acid","p-Acetoaminobenzoic a
cid","pAcetoaminobenzoic acid",PAAB,N-,N,T0315}

> <pdid>
PD001129

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{19266}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 79 86  0  0  1  0            999 V2000
    0.0025   -1.4944    0.0000 C   0  0
    1.3019   -0.7451    0.0000 C   0  0
    2.6018   -1.4953    0.0000 C   0  0
    3.9004   -0.7446    0.0000 C   0  0
    2.6030   -2.9961    0.0000 C   0  0
    1.3043   -3.7467    0.0000 O   0  0
    3.9028   -3.7463    0.0000 O   0  0
    3.9040   -5.2471    0.0000 C   0  0  2  0  0  0
    5.2052   -5.9934    0.0000 C   0  0  2  0  0  0
    6.5013   -5.2367    0.0000 O   0  0
    6.4949   -3.7358    0.0000 C   0  0
    5.1924   -2.9918    0.0000 C   0  0
    7.7902   -2.9795    0.0000 O   0  0
    5.2095   -7.4934    0.0000 C   0  0  2  0  0  0
    6.5071   -6.7393    0.0000 C   0  0
    7.8087   -7.4848    0.0000 O   0  0
    6.5106   -8.2397    0.0000 C   0  0  2  0  0  0
    7.8075   -7.4860    0.0000 O   0  0
    6.5149   -9.7397    0.0000 C   0  0
    5.2180  -10.4934    0.0000 C   0  0  2  0  0  0
    6.5192  -11.2397    0.0000 C   0  0
    3.9168   -9.7471    0.0000 C   0  0
    2.6199  -10.5008    0.0000 C   0  0
    2.6242  -12.0008    0.0000 C   0  0
    3.9254  -12.7471    0.0000 C   0  0
    3.9296  -14.2471    0.0000 C   0  0  1  0  0  0
    2.6285  -13.5008    0.0000 C   0  0
    2.6327  -15.0008    0.0000 C   0  0
    2.6370  -16.5008    0.0000 C   0  0
    3.9382  -17.2471    0.0000 C   0  0  2  0  0  0
    3.9394  -18.7479    0.0000 O   0  0
    2.6407  -19.5002    0.0000 C   0  0  2  0  0  0
    1.3420  -18.7494    0.0000 O   0  0
    0.0425  -19.4986    0.0000 C   0  0  1  0  0  0
    0.0416  -20.9986    0.0000 C   0  0  1  0  0  0
   -0.9262  -22.1458    0.0000 O   0  0
   -2.4036  -21.8822    0.0000 C   0  0  2  0  0  0
   -2.9110  -20.4705    0.0000 O   0  0
   -4.3872  -20.2041    0.0000 C   0  0  2  0  0  0
   -4.8919  -18.7906    0.0000 C   0  0
   -3.9214  -17.6469    0.0000 O   0  0
   -5.3560  -21.3492    0.0000 C   0  0  1  0  0  0
   -6.8322  -21.0827    0.0000 O   0  0
   -4.8487  -22.7608    0.0000 C   0  0  2  0  0  0
   -5.8176  -23.9060    0.0000 O   0  0
   -3.3726  -23.0273    0.0000 C   0  0  1  0  0  0
   -2.8653  -24.4389    0.0000 O   0  0
    1.3402  -21.7494    0.0000 C   0  0  2  0  0  0
    1.3393  -23.2494    0.0000 O   0  0
    2.6397  -21.0002    0.0000 C   0  0  1  0  0  0
    3.9374  -21.7541    0.0000 O   0  0
    3.9343  -23.2550    0.0000 C   0  0  2  0  0  0
    2.6322  -23.9997    0.0000 O   0  0
    2.6261  -25.4997    0.0000 C   0  0  2  0  0  0
    1.3217  -26.2421    0.0000 C   0  0
    0.0268  -25.4850    0.0000 O   0  0
    3.9220  -26.2550    0.0000 C   0  0  1  0  0  0
    3.9159  -27.7550    0.0000 O   0  0
    5.2241  -25.5104    0.0000 C   0  0  2  0  0  0
    6.5201  -26.2657    0.0000 O   0  0
    5.2303  -24.0104    0.0000 C   0  0  1  0  0  0
    6.5324  -23.2657    0.0000 O   0  0
   -1.2583  -18.7501    0.0000 C   0  0
   -1.2600  -17.2501    0.0000 O   0  0
   -2.5568  -19.5012    0.0000 O   0  0
    5.2351  -16.4934    0.0000 C   0  0  2  0  0  0
    6.5131  -15.7081    0.0000 C   0  0
    5.2028  -17.9735    0.0000 C   0  0
    6.4653  -18.7835    0.0000 O   0  0
    5.2308  -14.9934    0.0000 C   0  0
    6.5277  -14.2397    0.0000 C   0  0
    6.5234  -12.7397    0.0000 C   0  0
    5.2223  -11.9934    0.0000 C   0  0  1  0  0  0
    3.9211  -11.2471    0.0000 C   0  0
    3.9126   -8.2471    0.0000 C   0  0
    2.6114   -7.5008    0.0000 C   0  0
    2.6071   -6.0008    0.0000 C   0  0
    2.6383   -4.5012    0.0000 C   0  0
    1.3283   -6.7848    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 37  1  0
 46 47  1  6
 35 48  1  0
 48 49  1  1
 48 50  1  0
 50 32  1  0
 50 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 54 57  1  0
 57 58  1  6
 57 59  1  0
 59 60  1  1
 59 61  1  0
 61 52  1  0
 61 62  1  6
 34 63  1  1
 63 64  1  0
 63 65  2  0
 30 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 66 70  1  0
 70 26  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 20  1  0
 73 25  1  0
 73 74  1  1
 22 75  1  0
 75 14  1  0
 75 76  1  0
 76 77  1  0
 77  8  1  0
 77 78  1  0
 77 79  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20810

> <plate>
PLATE 014

> <well>
F14

> <supplier_cmpd_name>
Escin

> <ctcr_id>
2643

> <supplier_cmpd_id>
T0278

> <smiles>
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O
)[C@H]8O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2CC1(C)C

> <pd_targets>
{PROTEASE}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide synthase stimulant"}

> <synonyms>
{ETAESCI,beta-Escin,betaEscin,SR-05000002789,SR05000002789,11072-93-8,11072938,Spectrum5_000767,Spectrum5000767,Spectrum5-000767,"Spectrum5 000767",BSPBio_002814,BSPBio002814,BSPBio-002814,"BSPBio 002
814",SPECTRUM1504030,CHEMBL3039196,SCHEMBL18947797,HMS1922B05,Pharmakon1600-01504030,Pharmakon160001504030,CCG-38719,CCG38719,NSC758653,NSC-758653,SDCCGMLS-0066819.P001,SDCCGMLS0066819.P001,NCGC001784
55-01,NCGC0017845501,SBI-0052420.P002,SBI0052420.P002,AB00052928,T6654,T0278,1504030,"Sapogenins Glycosides",Escin,beta-ESCIN}

> <pdid>
PD000760

> <targets>
{}

> <classes>
{"membrane permeabilizer"}

> <pubchem_cids>
{6857783}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 N   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4848    8.2644    0.0000 Cl  0  0
   -2.5917    6.0086    0.0000 N   0  0
   -2.5912    7.5086    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20811

> <plate>
PLATE 014

> <well>
F15

> <supplier_cmpd_name>
Nimustine Hydrochloride

> <ctcr_id>
5881

> <supplier_cmpd_id>
T5017

> <smiles>
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

> <pd_targets>
{LEF,AMPC,PMP22,CHRM1,LMNA,NFKB1,BLM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Other cytosolic protein",Protease,Hydrolase,"Family A G protein-coupled receptor","Metallo protease","Small molecule recepto
r (family A GPCR)","Metallo protease MAE clan","Monoamine receptor","Metallo protease M34 family","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Disease,"Developmental Biology","Signal Transduction","Cell Cycle","Immune System","DNA Repair","Infectious disease","Nervous system development","Signaling by GPCR",Mitotic,"Cytokine Signaling in Im
mune system","DNA Double-Strand Break Repair","Uptake and actions of bacterial toxins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","M Phase","Signaling by In
terleukins","Homology Directed Repair","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","Amine ligand-binding receptors","Mitotic Anaphase","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","Muscarinic ace
tylcholine receptors","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Pr
esynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{42471-28-3,42471283,NIMUSTINE,Nimustin,Nimustina,Nimustinum,"Nimustine (INN)",UNII-0S726V972K,UNII0S726V972K,CHEBI:75270,1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea,1(4Am
ino2methyl5pyrimidinyl)methyl3(2chloroethyl)3nitrosourea,3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea,3(4Amino2methyl5pyrimidinyl)methyl1(2chloroethyl)1nitrosourea,0S,T5017
,1504151,"Nimustine Hydrochloride"}

> <pdid>
PD002670

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{39214}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20812

> <plate>
PLATE 014

> <well>
F16

> <supplier_cmpd_name>
D-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
T1589

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20813

> <plate>
PLATE 014

> <well>
F17

> <supplier_cmpd_name>
1-Octacosanol

> <ctcr_id>
1405

> <supplier_cmpd_id>
T3761

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
   10.2559   -5.2436    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 C   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    8.4849   -2.8168    0.0000 C   0  0
    7.5993   -1.6061    0.0000 C   0  0
    9.9761   -2.6548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20814

> <plate>
PLATE 014

> <well>
F18

> <supplier_cmpd_name>
Pramiracetam

> <ctcr_id>
2731

> <supplier_cmpd_id>
T0183

> <smiles>
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{pramiracetam,68497-62-1,68497621,"Pramiracetam (INN)",N-(2-(di(propan-2-yl)amino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(di(propan2yl)amino)ethyl)2(2oxopyrrolidin1yl)acetamide,UNII-4449F8I3LE,UN
II4449F8I3LE,N-(2-(diisopropylamino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(diisopropylamino)ethyl)2(2oxopyrrolidin1yl)acetamide,1-Pyrrolidineacetamide,1Pyrrolidineacetamide,N-(2-(bis(1-methyleth
yl),N(2(bis(1methylethyl),T0183,S2594,Pramiracetam}

> <pdid>
PD010924

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{51712}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    8.5559   -4.4014    0.0000 O   0  0
    7.0560   -4.4066    0.0000 C   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  9  1  0
 21 22  1  0
 22  7  1  0
 22 23  2  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20815

> <plate>
PLATE 014

> <well>
F19

> <supplier_cmpd_name>
Coelenterazine

> <ctcr_id>
13284

> <supplier_cmpd_id>
T6808

> <smiles>
Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)c2ccc(O)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{coelenterazine,55779-48-1,55779481,Coelenteramine,"Oplophorus luciferin","Coelenterazine, native",UNII-3O1CB88RRD,UNII3O1CB88RRD,"coelenterate luciferin",3O1CB88RRD,MFCD00467176,"Coelenterazine nativ
e",CLZN,SCHEMBL64690,"Coelenterazine, native, solid",CHEBI:2311,C,T6808,Coelenterazine}

> <pdid>
PD017914

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135445694}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 61 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2911   -8.2504    0.0000 O   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   10.3029   -1.5000    0.0000 C   0  0
    9.0038   -0.7500    0.0000 N   0  0
    9.0038    0.7500    0.0000 C   0  0
    7.7048    1.5000    0.0000 C   0  0
    6.4057    0.7500    0.0000 C   0  0
    6.4057   -0.7500    0.0000 N   0  0
    7.7048   -1.5000    0.0000 C   0  0
    7.7017   -3.0008    0.0000 C   0  0
    6.4009   -3.7494    0.0000 C   0  0
    6.3978   -5.2502    0.0000 C   0  0
    5.0988   -6.0003    0.0000 C   0  0
    5.0987   -7.5003    0.0000 C   0  0
    6.3978   -8.2503    0.0000 C   0  0
    7.6968   -7.5003    0.0000 C   0  0
    8.9958   -8.2504    0.0000 O   0  0
    7.6968   -6.0003    0.0000 C   0  0
   20.5835   -0.7308    0.0000 O   0  0
   19.2898   -1.4900    0.0000 C   0  0
   17.9857   -0.7489    0.0000 O   0  0
   19.3010   -2.9908    0.0000 C   0  0
   20.6040   -3.7338    0.0000 C   0  0
   21.8990   -2.9768    0.0000 O   0  0
   20.6121   -5.2338    0.0000 C   0  0
   19.3171   -5.9908    0.0000 C   0  0
   19.3252   -7.4908    0.0000 C   0  0
   18.0302   -8.2477    0.0000 C   0  0
   16.7271   -7.5047    0.0000 C   0  0
   16.7191   -6.0047    0.0000 C   0  0
   18.0140   -5.2478    0.0000 C   0  0
   18.0060   -3.7478    0.0000 C   0  0
   17.0374   -2.6013    0.0000 C   0  0
   15.5601   -2.8659    0.0000 C   0  0
   15.0479   -4.2758    0.0000 C   0  0
   16.0129   -5.4242    0.0000 C   0  0
   15.5007   -6.8341    0.0000 C   0  0
   14.0237   -7.0955    0.0000 C   0  0
   13.0588   -5.9471    0.0000 C   0  0
   13.5709   -4.5372    0.0000 C   0  0
   12.6059   -3.3888    0.0000 C   0  0
   13.1180   -1.9789    0.0000 C   0  0
   12.1531   -0.8305    0.0000 O   0  0
   14.5951   -1.7175    0.0000 C   0  0
   15.1103   -0.3078    0.0000 C   0  0
   14.1473    0.8422    0.0000 O   0  0
   16.5877   -0.0484    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 40  1  0
 45 46  2  0
 46 36  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 49  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 58 48  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20816

> <plate>
PLATE 014

> <well>
F20

> <supplier_cmpd_name>
Oxantel Pamoate

> <ctcr_id>
1432

> <supplier_cmpd_id>
T0323

> <smiles>
CN1CCCN=C1\C=C\c2cccc(O)c2.CN3CCCN=C3\C=C\c4cccc(O)c4.OC(=O)c5c(O)cc6ccccc6c5Cc7c8ccccc8cc(O)c7C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW39,CHEBI:94835,HMS2096O17,MFCD19105662,AC-32487,AC32487,SR-01000872652,SR01000872652,SR-01000872652-1,SR010008726521,BRD-M41106164-001-01-9,BRDM41106164001019,T0323,Prestw-398,"Oxantel Pamoate",
"Oxantel pamoate"}

> <pdid>
PD053425

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51371405}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.5205   -6.1100    0.0000 S   0  0
   -2.0570   -7.5366    0.0000 C   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -0.0934   -6.1100    0.0000 N   0  0
   -2.9351   -8.7506    0.0000 N   0  3
   -4.4272   -8.5964    0.0000 O   0  5
   -2.3230  -10.1200    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20817

> <plate>
PLATE 014

> <well>
F21

> <supplier_cmpd_name>
Nitazoxanide

> <ctcr_id>
2715

> <supplier_cmpd_id>
T1546

> <smiles>
CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O

> <pd_targets>
{HTT,RORC,ALD,KMT2A,MEN1,NPC1,TP53,MAPT,PKM,FFP,AKR1B1,SMN1,CYP3A4,LMNA,TSHR,ALDH1A1,HSD17B10,NPSR1,RAB9A,PYK,LEF,MAPK1,PFOR}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Nuclear receptor",Reader,Transferase,Oxi
doreductase,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,Protease,Kinase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Methyl-lysine/arginine binding protein","Cytochrome P4
50 family 3","Peptide receptor (family A GPCR)","Metallo protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Tudor domain","Cytochrome P450 family 3A","Glycohormone receptor","S
hort peptide receptor (family A GPCR)","Metallo protease MAE clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Me
tallo protease M34 family","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","2.7.1.40 Pyruvate kinases","1.-.-.- Oxidoreductases","Cytochrome P450","G protein-coupled receptors","
Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","CYP3 family","Glycoprotein hormone receptors","Neuropeptide S receptor","CMGC: Containing CDK",MAPK
,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Neuronal System",Metabolism,"Metabolism of RNA",Disease,"Signal Transduction","Immune System","RNA Polymerase II Transcr
iption","Plasma lipoprotein assembly",remodeling,"and clearance","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of carbohydrates","Metabolism of lipids","Metabolism of no
n-coding RNA",Mitotic,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Signaling by Rho GTPases","Innate Immune System","Generic Transcription Pathway","Plasma
 lipoprotein clearance","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Metabolism of steroids","snRNP Assembly","Biosynthesis of 
specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Rho GTPase cycle","Uptake and actions of 
bacterial toxins","Toll-like Receptor Cascades","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","LDL clearance","p53-Dependent G1/S DNA damage checkpoint","Activation of NM
DA receptors and postsynaptic events",Glycolysis,"Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Ethanol
 oxidation","RHOBTB GTPase Cycle","Uptake and function of anthrax toxins","Toll Like Receptor 5 (TLR5) Cascade","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell 
Migration","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Pregnenolone biosynthesis","Biosynthesis of maresins","Mitotic Anaphase","Anti-inflammatory response favouring
 Leishmania parasite infection","RHOBTB3 ATPase cycle","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"
,"Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope 
(NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"pyruvate ferredoxin oxidoreductase inhibitor"}

> <synonyms>
{NITAZOXANIDE,55981-09-4,55981094,Alinia,Nitazoxamide,"2-((5-nitrothiazol-2-yl)carbamoyl)phenyl acetate","2((5nitrothiazol2yl)carbamoyl)phenyl acetate",Daxon,"Nitazoxanidum (INN-Latin)","Nitazoxanidum
 (INNLatin)","Nitazoxanida (INN-Spanish)","Nitazoxanida (INNSpanish)","Benzamide, 2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-","Benzamide, 2(acetyloxy)N(5nitro2thiazolyl)",2-((5-nitro-1,2((5nitro1,3-thiazo
l-2-yl)ca,3thiazol2yl)ca,T1546,SAM001246708,Nitazoxanide,CPD000466367}

> <pdid>
PD000850

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{41684}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
 10  4  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20818

> <plate>
PLATE 014

> <well>
F22

> <supplier_cmpd_name>
6-Hydroxypurine

> <ctcr_id>
13285

> <supplier_cmpd_id>
T1362

> <smiles>
n1c[nH]c2nc[nH]c(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYPURIN,hypoxanthine,68-94-0,68940,6-Hydroxypurine,6Hydroxypurine,9H-Purin-6-ol,9HPurin6ol,Sarkin,6-Oxopurine,6Oxopurine,"1,7-Dihydro-6H-purin-6-one","1,7Dihydro6Hpurin6one",Purin-6(1H)-one,Puri
n6(1H)one,Sarcine,Sarkine,7H-Purin-6-ol,7HPurin6ol,Purin-6-ol,Purin6ol,"Hypoxanthine enol",6(1H)-Purinone,6(1H)Purinone,3H-Purin-6-ol,3HPurin6ol,9H-Purin-6(1H)-one,9HPurin6(1H)one,6H-Purin-6-one,6HPur
in6one,T1362}

> <pdid>

> <targets>
{"Purine nucleoside phosphorylase"}

> <classes>
{Others}

> <pubchem_cids>
{135398638}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.2286   -3.8518    0.0000 N   0  0
    8.1659   -2.6807    0.0000 S   0  0
    9.6487   -2.9073    0.0000 O   0  0
    8.7112   -4.0781    0.0000 O   0  0
    7.6196   -1.2829    0.0000 O   0  0
    6.1360   -1.0561    0.0000 C   0  0
    5.5879    0.3402    0.0000 C   0  0
    4.1047    0.5638    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3640   -4.1274    0.0000 O   0  0
    2.7822   -3.1780    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2007   -2.2289    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
 21  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20819

> <plate>
PLATE 014

> <well>
G3

> <supplier_cmpd_name>
Irosustat

> <ctcr_id>
13286

> <supplier_cmpd_id>
T4464

> <smiles>
NS(=O)(=O)Oc2ccc3C=1CCCCCC=1C(=O)Oc3c2

> <pd_targets>
{STS,CA4,CA6,CA2,CA1,CA13,CA5A,CA9,CA14,CA7,CA5B,CA12,CYP19A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Lyase,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","C
ytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations","Sphingolipid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins
","Cellular response to hypoxia","Phase I - Functionalization of compounds","Glycosphingolipid metabolism","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor"
,"Cytochrome P450 - arranged by substrate type","Interleukin-12 signaling","Endogenous sterols","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA2,STS}

> <broad_moa>
{"steroid sulfatase inhibitor"}

> <synonyms>
{Irosustat,288628-05-7,288628057,STX64,667-Coumate,667Coumate,"667 coumate",BN83495,STX-64,"STX 64","6-oxo-6,7,8,9,10,11-hexahydrocyclohepta(c)chromen-3-yl sulfamate","6oxo6,7,8,9,10,11hexahydrocycloh
epta(c)chromen3yl sulfamate",BN-83495,UNII-366037O6O7,UNII366037O6O7,"6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA(C)(1)BENZOPYRAN-3-O-SULFAMATE","6OXO8,9,10,11TETRAHYDRO7HCYCLOHEPTA(C)(1)BENZOPYRAN3OSULF
AMATE",B,T4464}

> <pdid>
PD008073

> <targets>
{steroid sulfatase,Others}

> <classes>
{Others}

> <pubchem_cids>
{5287541}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
   -1.2733   -2.2971    0.0000 C   0  0
    0.0000   -3.0900    0.0000 C   0  0
    0.0229   -4.5898    0.0000 C   0  0
    1.2300   -3.8300    0.0000 C   0  0
    2.5000   -3.0900    0.0000 C   0  0
    2.5000   -1.6100    0.0000 C   0  0
    3.8005   -0.8626    0.0000 O   0  0
    1.2300   -0.8700    0.0000 C   0  0  1  0  0  0
    0.2800    0.0700    0.0000 C   0  0
   -0.8300   -0.3300    0.0000 O   0  0
   -1.3300    0.6000    0.0000 C   0  0  2  0  0  0
   -0.4662    0.0961    0.0000 O   0  0
   -1.3200   -0.8700    0.0000 C   0  0
   -2.6117   -1.6326    0.0000 O   0  0
    0.0000   -1.6100    0.0000 C   0  0
    0.0000    1.3400    0.0000 C   0  0  2  0  0  0
    0.3000    4.0800    0.0000 C   0  0
    0.1848    5.5756    0.0000 O   0  0
    0.6900    2.6300    0.0000 C   0  0  1  0  0  0
    1.9700    1.8800    0.0000 C   0  0
    2.7100    0.6000    0.0000 C   0  0
    1.2300    0.6000    0.0000 C   0  0
   -0.7900    2.6300    0.0000 C   0  0
   -1.5418    3.9280    0.0000 C   0  0
   -1.5300    1.3400    0.0000 C   0  0
   -2.8280    0.5882    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 15  8  1  0
 16 11  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 16  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 16  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20821

> <plate>
PLATE 014

> <well>
G5

> <supplier_cmpd_name>
Oridonin

> <ctcr_id>
7826

> <supplier_cmpd_id>
T2790

> <smiles>
CC1(C)CCC(O)[C@@]23CO[C@](O)(C(O)C12)[C@]45C(O)[C@@H](CCC34)C(=C)C5=O

> <pd_targets>
{FFP,HPGD,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{Oridonin,SW219105-1,SW2191051,BRD-A99499647-001-01-0,BRDA99499647001010,S2335}

> <pdid>
PD000577

> <targets>
{Akt,Bacterial}

> <classes>
{Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010096}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20822

> <plate>
PLATE 014

> <well>
G6

> <supplier_cmpd_name>
Hyperoside

> <ctcr_id>
2361

> <supplier_cmpd_id>
T2844

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Hyperoside,482-36-0,482360,Hyperin,Hyperosid,"Quercetin 3-galactoside","Quercetin 3galactoside",Hyperozide,Quercetin-3-O-galactoside,Quercetin3Ogalactoside,Quercetin-3-galactoside,Quercetin3galactosi
de,Hyperasid,Jyperin,"Quercetin 3-O-beta-D-galactopyranoside","Quercetin 3ObetaDgalactopyranoside","Quercetin 3-D-galactoside","Quercetin 3Dgalactoside",UNII-8O1CR18L82,UNII8O1CR18L82,"Quercetin 3-bet
","Quercetin 3bet",T2844,T5S0754,T4902,SAM001246776,Isoquercitrin,ISOQUERCITRIN,CPD000466394}

> <pdid>
PD002964

> <targets>
{Fungal,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5281643}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    3.9120   -5.2157    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 26  1  0
 34 35  1  6
 23 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 21  1  0
 40 41  1  1
 19 42  1  0
 42 43  2  0
 43 13  1  0
 43 44  1  0
 44  9  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20823

> <plate>
PLATE 014

> <well>
G7

> <supplier_cmpd_name>
Pectolinarin

> <ctcr_id>
3407

> <supplier_cmpd_id>
T2791

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pectolinarin,28978-02-1,28978021,Spectrum_000529,Spectrum000529,Spectrum-000529,"Spectrum 000529",SpecPlus_000298,SpecPlus000298,SpecPlus-000298,"SpecPlus 000298",Spectrum2_000210,Spectrum2000210,Spe
ctrum2-000210,"Spectrum2 000210",Spectrum3_000166,Spectrum3000166,Spectrum3-000166,"Spectrum3 000166",Spectrum4_001489,Spectrum4001489,Spectrum4-001489,"Spectrum4 001489",Spectrum5_000197,Spectrum5000
197,Spectrum5-000197,"Spectrum5 000197",BSPBio_001631,BSPBio001631,BSPBio-001631,"BSPBio 001631",KBioGR_002097,KBioGR002097,KBioGR-002097,"KBioGR 002097",KBioSS_001009,KBioSS001009,KBioSS-001009,"KBio
SS 001009",SPECTRUM200115,DivK1c_006394,DivK1c006394,DivK1c-006394,"DivK1c 006394",SPBio_000199,SPBio000199,SPBio-000199,"SPBio 000199",SCHEMBL22680317,KBio1_001338,KBio1001338,KBio1-001338,"KBio1 001
338",KBio2,T2791,200115,PECTOLINARIN}

> <pdid>
PD002229

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708644}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    0.8698   -3.4996    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    1.7282   -3.5024    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  9  1  0
  7 19  1  0
 19 20  1  0
  4 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20824

> <plate>
PLATE 014

> <well>
G8

> <supplier_cmpd_name>
Toddalolactone

> <ctcr_id>
13287

> <supplier_cmpd_id>
T4S0592

> <smiles>
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O

> <pd_targets>
{KDM4E,NS1}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Toddalolactone,483-90-9,483909,"6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one","6(2,3dihydroxy3methylbutyl)5,7dimethoxychromen2one","2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl
)-5,7-dimethoxy-","2H1Benzopyran2one, 6(2,3dihydroxy3methylbutyl)5,7dimethoxy",MLS000728504,"6-((2R)-2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one","6((2R)2,3dihydroxy3methylbutyl)5,7dimetho
xychromen2one",CHEM,T4S0592}

> <pdid>
PD087918

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5321961}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20825

> <plate>
PLATE 014

> <well>
G9

> <supplier_cmpd_name>
Pyrimidine

> <ctcr_id>
13288

> <supplier_cmpd_id>
T4809

> <smiles>
c1cncnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PYRIMIDINE,289-95-2,289952,"1,3-Diazine","1,3Diazine",Metadiazine,m-Diazine,mDiazine,Miazine,"1,3-Diazabenzene","1,3Diazabenzene","Pyrimidine base","1,3-Diazin","1,3Diazin",pyrimidin,UNII-K8CXK5Q32L,
UNIIK8CXK5Q32L,CHEBI:16898,K8CXK5Q32L,NSC89305,"Pyrimidine, 99",MFCD00006059,NSC-89305,"Pyrimidine, dimer","EINECS 206-","EINECS 206",T4809,Pyrimidine}

> <pdid>
PD098864

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9260}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -5.1973   -0.0041    0.0000 C   0  0
   -3.8994    0.7477    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3021    2.2508    0.0000 O   0  0
   -2.6022    2.9990    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.8999   -3.7498    0.0000 C   0  0
    5.1987   -4.5002    0.0000 C   0  0
    6.4980   -3.7506    0.0000 C   0  0
    7.6119   -4.7539    0.0000 O   0  0
    7.0014   -6.1241    0.0000 C   0  0
    5.5097   -5.9668    0.0000 O   0  0
    6.4984   -2.2506    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  2  3
 20 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25  7  1  0
  8 26  1  0
 26 27  2  3
 27  3  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20826

> <plate>
PLATE 014

> <well>
G10

> <supplier_cmpd_name>
Allocryptopine

> <ctcr_id>
13289

> <supplier_cmpd_id>
T3A2467

> <smiles>
COC1=C(OC)C2=C(CC(=O)C3=CC4=C(OCO4)C=C3CCN(C)C2)C=C1

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Allocryptopine,485-91-6,485916,Thalictrimine,alpha-Allocryptopine,alphaAllocryptopine,24240-04-8,24240048,Allocrytopine,alpha-Fagarine,alphaFagarine,beta-Homochelidonine,betaHomochelidonine,"Fagarine
 I",UNII-EK27J8ROYB,UNIIEK27J8ROYB,.alpha.-Fagarine,.alpha.Fagarine,CHEBI:17390,.alpha.-Allocryptopine,.alpha.Allocryptopine,.beta.-Homochelidonine,.beta.Homochelidonine,EK27J8ROYB,NSC64,T3A2467}

> <pdid>
PD098705

> <targets>
{Others,Potassium Channel}

> <classes>
{Others,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{98570}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  5 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20827

> <plate>
PLATE 014

> <well>
G11

> <supplier_cmpd_name>
Negletein

> <ctcr_id>
13290

> <supplier_cmpd_id>
T2S0843

> <smiles>
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Negletein,29550-13-8,29550138,"5,6-Dihydroxy-7-methoxyflavone","5,6Dihydroxy7methoxyflavone",Baicalein-7-methylether,Baicalein7methylether,"5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one","5,6Dihy
droxy7methoxy2phenyl4Hchromen4one","4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-","4H1Benzopyran4one, 5,6dihydroxy7methoxy2phenyl","5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one","5,6dihyd
roxy7methoxy2phenylchromen4one",CHEMBL29,T2S0843}

> <pdid>
PD087287

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{471719}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20828

> <plate>
PLATE 014

> <well>
G12

> <supplier_cmpd_name>
4-Quinolinecarboxylic acid

> <ctcr_id>
13291

> <supplier_cmpd_id>
T4745

> <smiles>
OC(=O)c1ccnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"QUINOLINECARBOXYLIC ACI","Quinoline-4-carboxylic acid","Quinoline4carboxylic acid","4-Quinolinecarboxylic acid","4Quinolinecarboxylic acid",486-74-8,486748,"CINCHONINIC ACID",4-Carboxyquinoline,4Car
boxyquinoline,"Cinchonic acid","USAF D-2","USAF D2","NSC 13138",MFCD00006782,4-quinolinecarboxylate,4quinolinecarboxylate,CHEMBL4435617,4-QuinolinecarboxylicAcid,4QuinolinecarboxylicAcid,EIN,T4745}

> <pdid>
PD098703

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10243}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  9  1  0
 17 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  1  1
 24 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20829

> <plate>
PLATE 014

> <well>
G13

> <supplier_cmpd_name>
Luteolin-7-glucuronide

> <ctcr_id>
13292

> <supplier_cmpd_id>
T3850

> <smiles>
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(cc3O2)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UTEOLIN7GLUCURONID,"Luteolin 7-glucuronide","Luteolin 7glucuronide","Luteolin 7-O-glucuronide","Luteolin 7Oglucuronide",29741-10-4,29741104,"Cyanidenon-7-O-beta-D-glucuronic acid","Cyanidenon7ObetaDg
lucuronic acid","Luteolin 7-O-beta-D-glucuronopyranoside","Luteolin 7ObetaDglucuronopyranoside",UNII-R4346D0X7P,UNIIR4346D0X7P,CHEBI:18128,R4346D0X7P,Luteolin-7-glucuronide,Luteolin7glucuronide,"luteo
lin 7-O-beta-D-gluc","luteolin 7ObetaDgluc",T3850}

> <pdid>
PD064990

> <targets>
{Others,MMP}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280601}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20830

> <plate>
PLATE 014

> <well>
G14

> <supplier_cmpd_name>
Flavanone

> <ctcr_id>
8051

> <supplier_cmpd_id>
T0530

> <smiles>
O=C1CC(Oc2ccccc12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLAVANONE,2-Phenylchroman-4-one,2Phenylchroman4one,487-26-3,487263,"2,3-Dihydroflavone","2,3Dihydroflavone",4-Flavanone,4Flavanone,2-Phenyl-4-chromanone,2Phenyl4chromanone,"2,3-Dihydro-2-phenyl-4H-1-
benzopyran-4-one","2,3Dihydro2phenyl4H1benzopyran4one","4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl-","4H1Benzopyran4one, 2,3dihydro2phenyl",NSC-50393,NSC50393,"2-Phenyl-2,3-dihydro-4H-chromen-4-one",
"2Phenyl2,3dihydro4Hchromen4one",2,3-Dih,3Dih,T0530,Flavanone}

> <pdid>
PD047514

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10251}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20831

> <plate>
PLATE 014

> <well>
G15

> <supplier_cmpd_name>
N-Carbethoxy-4-piperidone

> <ctcr_id>
13293

> <supplier_cmpd_id>
T1340

> <smiles>
CCOC(=O)N1CCC(=O)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CARBETHOXY4PIPERIDON,N-Carbethoxy-4-piperidone,NCarbethoxy4piperidone,29976-53-2,29976532,"Ethyl 4-oxopiperidine-1-carboxylate","Ethyl 4oxopiperidine1carboxylate",N-Carboethoxy-4-piperidone,NCarboeth
oxy4piperidone,"Ethyl 4-oxo-1-piperidinecarboxylate","Ethyl 4oxo1piperidinecarboxylate",1-Ethoxycarbonyl-4-piperidone,1Ethoxycarbonyl4piperidone,1-Carbethoxy-4-piperidone,1Carbethoxy4piperidone,N-Etho
xycarbonyl-4-piperidone,NEthoxycarbonyl4piperidone,4-,4,T1340}

> <pdid>
PD055581

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{34767}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 22 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.5592   -2.5175    0.0000 C   0  0
    5.0592   -2.5177    0.0000 C   0  0
    5.8094   -1.2187    0.0000 N   0  0
    5.0972    0.1561    0.0000 C   0  0  2  0  0  0
    5.7073    1.5264    0.0000 C   0  0  1  0  0  0
    4.8256    2.7399    0.0000 C   0  0
    3.3339    2.5831    0.0000 C   0  0
    2.4519    3.7965    0.0000 C   0  0
    7.2432    1.5119    0.0000 C   0  0
    8.0366    0.2389    0.0000 C   0  0
    7.3308   -1.0847    0.0000 C   0  0
    6.5423    0.2773    0.0000 C   0  0
    6.1011   -0.6201    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 14 21  1  6
 21 22  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20832

> <plate>
PLATE 014

> <well>
G16

> <supplier_cmpd_name>
Eburnalritardo

> <ctcr_id>
11172

> <supplier_cmpd_id>
T2149

> <smiles>
c12c(cccc1)N1C3C2CCN2[C@@H]3[C@@](CC1=C)(CCC2)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2149,Eburnalritardo}

> <pdid>
PD098701

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399053}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.6608   -1.8315    0.0000 O   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    6.5938   -4.6845    0.0000 N   0  0
    7.0602   -6.1110    0.0000 C   0  0
    8.5274   -6.4231    0.0000 C   0  0
    8.9907   -7.8498    0.0000 C   0  0
    7.9869   -8.9644    0.0000 C   0  0
    6.5197   -8.6523    0.0000 C   0  0
    6.0564   -7.2256    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    5.4357    4.1102    0.0000 Br  0  0
    3.3338    2.5831    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 14 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20833

> <plate>
PLATE 014

> <well>
G17

> <supplier_cmpd_name>
P7C3

> <ctcr_id>
11748

> <supplier_cmpd_id>
T1880

> <smiles>
OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NAMPT}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{P7C3,301353-96-8,301353968,"1-(3,6-Dibromo-carbazol-9-yl)-3-phenylamino-propan-2-ol","1(3,6Dibromocarbazol9yl)3phenylaminopropan2ol","1-(3,6-dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol","1(3
,6dibromo9Hcarbazol9yl)3(phenylamino)propan2ol","3,6-Dibromo-alpha-((phenylamino)methyl)-9H-carbazole-9-ethanol","3,6Dibromoalpha((phenylamino)methyl)9Hcarbazole9ethanol",MFCD00572918,1-anilino-3-(3,1
anilino3(3,6-dibromocarbazol-9,6dibromocarbazol9,T1880}

> <pdid>
PD017918

> <targets>
{"nicotinamide phosphoribosyltransferase"}

> <classes>
{Others}

> <pubchem_cids>
{2836187}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 39 40  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    3.8994   -0.7523    0.0000 C   0  0
    5.1981   -1.5045    0.0000 C   0  0
    6.4994   -0.7568    0.0000 C   0  0
    6.6372    0.7241    0.0000 C   0  0
    8.1044    1.0360    0.0000 C   0  0
    8.8544   -0.2631    0.0000 O   0  0
    7.8507   -1.3778    0.0000 C   0  0
    8.1539   -2.8468    0.0000 O   0  0
   -2.5793    0.0316    0.0000 C   0  0
   -1.2626   -2.2300    0.0000 C   0  0
   -2.5235   -3.0440    0.0000 O   0  0
   -2.4499   -4.5430    0.0000 C   0  0
   -1.1154   -5.2280    0.0000 O   0  0
   -3.7108   -5.3571    0.0000 C   0  0
   -3.6372   -6.8561    0.0000 C   0  0
   -4.8981   -7.6701    0.0000 C   0  0
   -4.8245   -9.1683    0.0000 O   0  0
   -6.2325   -6.9851    0.0000 O   0  5
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5109    0.0000 O   0  0
   -6.4898    5.2631    0.0000 O   0  0
   11.3544   -0.7368    0.0000 K   0  3
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
  6 21  1  1
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  CHG  2  30  -1  39   1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20834

> <plate>
PLATE 014

> <well>
G18

> <supplier_cmpd_name>
Dehydroandrographolide Succinate Potasium Salt

> <ctcr_id>
13294

> <supplier_cmpd_id>
T3667

> <smiles>
C[C@@]12CCC([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dehydroandrographolide Succinate Potasium Salt",T3667}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399076}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20835

> <plate>
PLATE 014

> <well>
G19

> <supplier_cmpd_name>
Cyclizine hydrochloride

> <ctcr_id>
5599

> <supplier_cmpd_id>
T4056

> <smiles>
CN1CCN(CC1)C(c2ccccc2)c3ccccc3

> <pd_targets>
{ADRA1B,HRH1,CYP2D6,RORC,CHRM5,HTR2A,HTR2C,ADRA2A,SLC6A3,HTR2B,DRD3,ADRA1D,CHRM3,CHRM2,CHRM4,CHRM1,SULT1E1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor",Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor","Electrochemical transporter",Transferase,"Small molecule rece
ptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Monoamine receptor","Cytochrome P450 family 2D","Nuclear hormone receptor 
subfamily 1 group F","SLC06 neurotransmitter transporter family","Adrenergic receptor","Histamine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine
 receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers",Adrenoceptors,"Histamine receptors","CYP2 family: drug 
metabolising subset","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","Monoami
ne transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)",Disease,"Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Disorders of transmembrane transporters","GPC
R ligand binding","Phase I - Functionalization of compounds","Generic Transcription Pathway","SLC transporter disorders","Phase II - Conjugation of compounds","Class A/1 (Rhodopsin-like receptors)","C
ytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytosolic sulfonation of small molecules","Amine l
igand-binding receptors",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration",Adrenoceptors,"Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","Serotonin recepto
rs","Dopamine receptors"}

> <broad_targets>
{HRH1,SULT1E1}

> <broad_moa>
{"histamine receptor modulator"}

> <synonyms>
{CYCLIZINE,Marezine,1-Benzhydryl-4-methylpiperazine,1Benzhydryl4methylpiperazine,Nautazine,82-92-8,82928,Ciclizina,Neo-devomit,Neodevomit,1-(Diphenylmethyl)-4-methylpiperazine,1(Diphenylmethyl)4methyl
piperazine,Valoid,N-Benzhydryl-N'-methylpiperazine,NBenzhydrylN'methylpiperazine,N-Methyl-N'-benzhydrylpiperazine,NMethylN'benzhydrylpiperazine,Cyclizinum,"Cyclizinum (INN-Latin)","Cyclizinum (INNLati
n)",Cicliz,T4056,T3037,1500211,"Cyclizine hydrochloride","Cyclizine dihydrochloride"}

> <pdid>
PD002402

> <targets>
{}

> <classes>
{"H1 antihistamine"}

> <pubchem_cids>
{6726}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20836

> <plate>
PLATE 014

> <well>
G20

> <supplier_cmpd_name>
(-)-vibo-Quercitol

> <ctcr_id>
13295

> <supplier_cmpd_id>
T3766

> <smiles>
O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{)VIBOQUERCITO,"1L-1,2,4/3,5-cyclohexanepentol","1L1,2,4/3,5cyclohexanepentol",1-Deoxy-L-epi-inositol,1DeoxyLepiinositol,"(1R,2R,4S,5R)-cyclohexane-1,2,3,4,5-pentol","(1R,2R,4S,5R)cyclohexane1,2,3,4,5
pentol",(-)-Viburnitol,()Viburnitol,488-76-6,488766,(-)-vibo-Quercitol,()viboQuercitol,vibo-Quercitol,viboQuercitol,"(1R,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol","(1R,2S,4R,5R)cyclohexane1,2,3,4,5pento
l",1-D-3-deoxy-myo-inositol,1D3deoxymyoinositol,CHEBI:3,T3766}

> <pdid>
PD064974

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441438}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 40 39  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0  2  0  0  0
   23.4029   -1.5008    0.0000 C   0  0
   24.7030   -2.2490    0.0000 O   0  0
   24.6998    0.7500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   25.9998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4989    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20837

> <plate>
PLATE 014

> <well>
G21

> <supplier_cmpd_name>
1,2-Dipalmitoyl-sn-glycerol

> <ctcr_id>
13296

> <supplier_cmpd_id>
T4950

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC

> <pd_targets>
{PRKCA,PRKCE,PRKCQ,PRKCD,TRPC7,TRPC2,PRKCH,PRKCG,PRKCB,PRKCZ}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC eta subfamily","AGC p
rotein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","AGC: Containing PKA",PKG,"PKC families","Transient Receptor Potential channels","Protein kinase C (PKC) family","Delta subf
amily","Eta subfamily","Alpha subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Developmental Biology","Signaling by GPCR","Innate Immune System","Intracellular signaling by second messengers","Nervous system development","GPCR downstream s
ignalling","Fcgamma receptor (FCGR) dependent phagocytosis","DAG and IP3 signaling","Axon guidance","G alpha (i) signalling events","Role of phospholipids in phagocytosis","CaM pathway","Netrin-1 sign
aling","Visual phototransduction","Calmodulin induced events","Role of second messengers in netrin-1 signaling","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransd
uction cascade","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","G alpha (z) signalling events","Glutamate binding","activat
ion of AMPA receptors and synaptic plasticity","Trafficking of AMPA receptors","Trafficking of GluR2-containing AMPA receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,2Dipalmitoylsnglycerol",30334-71-5,30334715,"1,2-Dihexadecanoyl-sn-glycerol","1,2Dihexadecanoylsnglycerol",DG(16:0/16:0/0:0),"(S)-3-Hydroxypropane-1,2-diyl dipalmitate","(S)3Hydroxypropane1,2diyl 
dipalmitate","(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate","(S)1(Hydroxymethyl)ethane1,2diyl dipalmitate",Diacylglycerol(16:0/16:0),CHEBI:82929,((2S)-2-hexadecanoyloxy-3-h,((2S)2hexadecanoyloxy3h
,T4950,"1,2-Dipalmitoyl-sn-glycerol"}

> <pdid>
PD131160

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{644078}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20838

> <plate>
PLATE 014

> <well>
G22

> <supplier_cmpd_name>
Gentisic acid

> <ctcr_id>
13297

> <supplier_cmpd_id>
T2857

> <smiles>
c1cc(c(cc1O)C(=O)O)O

> <pd_targets>
{CA14,CA9,CA1,CA7,CA12,ALOX5,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes 
take up carbon dioxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","
Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5-DIHYDROXYBENZOIC ACID","2,5DIHYDROXYBENZOIC ACID","gentisic acid",490-79-9,490799,"Benzoic acid, 2,5-dihydroxy-","Benzoic acid, 2,5dihydroxy","Hydroquinonecarboxylic acid",Gentisate,"5-Hydroxysa
licylic acid","5Hydroxysalicylic acid",Gensigen,Gensigon,"2,5-Dioxybenzoic acid","2,5Dioxybenzoic acid","2,5-Dhba","2,5Dhba","Gentisinic acid","Salicylic acid",5,T2857,"Gentisic acid"}

> <pdid>
PD002127

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3469}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
    0.5442    2.7289    0.0000 C   0  0
    0.5442    1.2289    0.0000 C   0  0  2  0  0  0
   -0.9831    1.7204    0.0000 C   0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0
   -1.9662    0.3862    0.0000 O   0  0
    0.5442   -0.4038    0.0000 C   0  0  2  0  0  0
    0.5442   -1.9038    0.0000 C   0  0
    2.0715   -0.9304    0.0000 C   0  0
    2.5129   -2.3640    0.0000 O   0  0
    3.0546    0.3862    0.0000 O   0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20839

> <plate>
PLATE 014

> <well>
H3

> <supplier_cmpd_name>
Cantharidin

> <ctcr_id>
3851

> <supplier_cmpd_id>
T2903

> <smiles>
C[C@]12C3CCC(O3)[C@@]1(C)C(=O)OC2=O

> <pd_targets>
{AMPC,PPP1CA,PPP5C,LMNA,RORC,MAPK1,GMNN,PMP22,BLM,CYP3A4,KDM4E,PPP2R1A,MTOR,PPM1B,HIF1A,PPP1CC,PTPN1,CYP1A2,OPRM1,AHR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Membrane receptor",Hydrolase,Phosphatase,"Nuclear receptor",Kinase,"Cytochrome P450",Eraser,"Famil
y A G protein-coupled receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","Peptide recept
or (family A GPCR)","Serine/threonine protein phosphatase","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Protein p
hosphatase regulatory subunit","Atypical protein kinase group","Tyrosine protein phosphatase","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Atypical protein kinase PIKK family","Cytochrome P450 1A1","Opioid receptor","CMGC protein kinase ERK1","Atypical protein ki
nase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes",Phosphatases,"G protein-coupled receptors","Aryl hydrocarb
on receptor","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases",Atypical,"Protein tyrosine phosphatases non-receptor typ
e (PTPN)","CYP1 family","Opioid receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Gene expression (Transcription)","Immune System","Developmental Biology","DNA Repair",Metabolism,"Cellular responses to external stimuli","Signaling by GPCR",Mitot
ic,"RNA Polymerase II Transcription","Innate Immune System","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Cytokine Signaling in Immune system","Cellular respons
es to stress","Biological oxidations","GPCR downstream signalling","M Phase","Generic Transcription Pathway","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediat
ed initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Signaling","Cellular response to hypoxia","Phase I - Funct
ionalization of compounds","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","G1/S Transition","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Antiviral mechanism by IFN-stimulated genes","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Opioid Signalling","Mitotic Anaphase","RUNX3 Regulates Im
mune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Regu
lation of TP53 Activity","ISG15 antiviral mechanism","MECP2 regulates neuronal receptors and channels",Xenobiotics,"Endogenous sterols","DARPP-32 events","Nuclear Envelope (NE) Reassembly","MAP kinase
 activation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","G-protein activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"protein phosphatase inhibitor"}

> <synonyms>
{DSSTox_CID_21752,DSSToxCID21752,DSSTox-CID-21752,"DSSTox CID 21752",DSSTox_RID_79835,DSSToxRID79835,DSSTox-RID-79835,"DSSTox RID 79835",DSSTox_GSID_41752,DSSToxGSID41752,DSSTox-GSID-41752,"DSSTox GSI
D 41752",CAS-56-25-7,CAS56257,NCGC00016247-01,NCGC0001624701,Spectrum_001114,Spectrum001114,Spectrum-001114,"Spectrum 001114",SpecPlus_000537,SpecPlus000537,SpecPlus-000537,"SpecPlus 000537",Prestwick
0_000885,Prestwick0000885,Prestwick0-000885,"Prestwick0 000885",Prestwick1_000885,Prestwick1000885,Prestwick1-000885,"Prestwick1 000885",Prestwick2_000885,Prestwick2000885,Prestwick2-000885,"Prestwick
2 000885",Spectrum2_000630,Spectrum2000630,Spectrum2-000630,"Spectrum2 000630",Spectrum3_000621,Spectrum3000621,Spectrum3-000621,"Spectrum3 000621",Spectrum4_000920,Spectrum4000920,Spectrum4-000920,"S
pectrum4 000920",Spectrum5_001618,Spectrum5001618,Spectrum5-001618,"Spectrum5 001618",BSPBio_00,BSPBio00,BSPBio-00,"BSPBio 00",T2903,1500814,Cantharidin,CANTHARIDIN}

> <pdid>
PD001572

> <targets>
{}

> <classes>
{irritant}

> <pubchem_cids>
{6708701}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 10 14  1  1
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20840

> <plate>
PLATE 014

> <well>
H4

> <supplier_cmpd_name>
Genipin

> <ctcr_id>
7216

> <supplier_cmpd_id>
T2210

> <smiles>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"choleretic agent"}

> <synonyms>
{Genipin,6902-77-8,6902778,UNII-A3V2NE52YG,UNIIA3V2NE52YG,A3V2NE52YG,ST080860,CHEBI:5298,C09780,MFCD00888600,AC1L9CSN,SureCN34249,SCHEMBL34249,MLS006010198,CHEMBL459016,AOB5626,DTXSID30894999,HMS3261H
13,EBD47596,EX-A4263,EXA4263,ZINC1681500,Tox21_500516,Tox21500516,Tox21-500516,"Tox21 500516",AM1140,">=98 (HP",T2210,S2412}

> <pdid>
PD012363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{442424}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000    1.1254    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20841

> <plate>
PLATE 014

> <well>
H5

> <supplier_cmpd_name>
Glyoxylic acid monohydrate

> <ctcr_id>
13298

> <supplier_cmpd_id>
T4843

> <smiles>
O.OC(=O)C=O

> <pd_targets>
{DAPA}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glyoxylic acid monohydrate",563-96-2,563962,"2-oxoacetic acid hydrate","2oxoacetic acid hydrate","Glyoxylic Acid Hydrate","oxaldehydic acid;hydrate","oxaldehydic acid hydrate","Glyoxalic acid monohy
drate",MFCD00149497,"Oxoacetic Acid Monohydrate",1152495-30-,115249530,T4843}

> <pdid>
PD006290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15620607}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 C   0  0
    1.2948    3.7517    0.0000 C   0  0
    2.5922    4.5039    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20842

> <plate>
PLATE 014

> <well>
H6

> <supplier_cmpd_name>
Buprofezin

> <ctcr_id>
13299

> <supplier_cmpd_id>
T3496

> <smiles>
CC(C)N1\C(SCN(C1=O)c1ccccc1)=N\C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BUPROFEZIN,69327-76-0,69327760,Applaud,Buprofenzin,Buprofezine,(E)-buprofezin,(E)buprofezin,"NNI 750",PP618,UNII-3B8KGI239I,UNII3B8KGI239I,"2-tert-Butylimino-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4
-one","2tertButylimino3isopropyl5phenyl1,3,5thiadiazinan4one","(Z)-2-(TERT-BUTYLIMINO)-3-ISOPROPYL-5-PHENYL-1,3,5-THIADIAZINAN-4-ONE","(Z)2(TERTBUTYLIMINO)3ISOPROPYL5PHENYL1,3,5THIADIAZINAN4ONE",3B8KG
,T3496,Buprofezin}

> <pdid>
PD065299

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{50367}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.7418   -4.4931    0.0000 C   0  0
   -4.0107   -3.4864    0.0000 O   0  0
   -4.9002   -2.2786    0.0000 C   0  0
   -6.4001   -2.2882    0.0000 O   0  0
   -4.0263   -1.0594    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18  7  1  0
 18 12  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20843

> <plate>
PLATE 014

> <well>
H7

> <supplier_cmpd_name>
Sclareolide

> <ctcr_id>
7505

> <supplier_cmpd_id>
T2904

> <smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OC(=O)C[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{Sclareolide,564-20-5,564205,(3aR)-(+)-Sclareolide,(3aR)(+)Sclareolide,Norambreinolide,UNII-37W4O0O6E6,UNII37W4O0O6E6,CLAREOLIDE,(+)-sclareolide,(+)sclareolide,MLS001173371,37W4O0O6E6,12-Norambreinoli
de,12Norambreinolide,SMR000538921,Decahydrotetramethylnaphthofuranone,"Norambreinolide, (+)-","Norambreinolide, (+)","EINECS 209-269-0","EINECS 2092690",PubChe,S2355}

> <pdid>
PD000666

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{929262}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 O   0  5
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
M  CHG  2   7   1   8  -1
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20844

> <plate>
PLATE 014

> <well>
H8

> <supplier_cmpd_name>
Mepiroxol

> <ctcr_id>
6643

> <supplier_cmpd_id>
T0257

> <smiles>
OCc1ccc[n+]([O-])c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Mepiroxol,6968-72-5,6968725,Lysateril,Mepyroxol,"3-Pyridylcarbinol N-oxide","3Pyridylcarbinol Noxide","3-Pyridinemethanol N-oxide","3Pyridinemethanol Noxide","3-Pyridinemethanol 1-oxide","3Pyridineme
thanol 1oxide","3-(Hydroxymethyl)pyridine 1-oxide","3(Hydroxymethyl)pyridine 1oxide",UNII-BR2Z22465M,UNIIBR2Z22465M,"3-(Hydroxymethyl)pyridine N-oxide","3(Hydroxymethyl)pyridine Noxide",BR2Z22465M,NCG
C00166237-01,NCGC0016623701,DSST,T0257,S4333}

> <pdid>
PD000737

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71668}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8985    0.7508    0.0000 C   0  0
    2.6014   -1.5008    0.0000 C   0  0
    3.9007   -2.2504    0.0000 O   0  0
    1.3028   -2.2516    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20845

> <plate>
PLATE 014

> <well>
H9

> <supplier_cmpd_name>
Angelic Acid

> <ctcr_id>
13300

> <supplier_cmpd_id>
T3328

> <smiles>
C/C=C(/C)\C(=O)O

> <pd_targets>
{FFAR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Free fatty acid receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Angelic acid",565-63-9,565639,"(Z)-2-methylbut-2-enoic acid","(Z)2methylbut2enoic acid","2-Methylisocrotonic acid","2Methylisocrotonic acid","(2Z)-2-methylbut-2-enoic acid","(2Z)2methylbut2enoic aci
d","cis-2-Methyl-2-butenoic acid","cis2Methyl2butenoic acid","2-methyl-2Z-butenoic acid","2methyl2Zbutenoic acid",UNII-54U4ZPB36F,UNII54U4ZPB36F,"2-Butenoic acid, 2-methyl-, (Z)-","2Butenoic acid, 2me
thyl, (Z)","2-butenoic acid","2butenoic acid",T3328,"Angelic Acid"}

> <pdid>
PD047608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{643915}

$$$$
TargetMol_L4000_Bioactive Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.9359   -5.7181    0.0000 C   0  0
    4.6369   -6.4681    0.0000 C   0  0
    3.1369   -6.4628    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8983   -0.7549    0.0000 C   0  0
    5.1987   -0.0072    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    1.8310   -7.1813    0.0000 C   0  0
    0.5467   -6.4048    0.0000 C   0  0
   -0.7684   -7.1280    0.0000 C   0  0
   -2.0532   -6.3538    0.0000 C   0  0
   -3.3661   -7.0793    0.0000 C   0  0
   -3.3943   -8.5790    0.0000 C   0  0
   -2.1095   -9.3533    0.0000 C   0  0
   -0.7966   -8.6278    0.0000 C   0  0
   -4.7072   -9.3045    0.0000 Cl  0  0
    0.5774   -4.9051    0.0000 Cl  0  0
    4.6749   -7.9676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 26 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L4000_Bioactive Compound Library

> <id>
20846

> <plate>
PLATE 014

> <well>
H10

> <supplier_cmpd_name>
Flumethrin

> <ct